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 3cap_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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 N N 0.512 119.217 118.700 0.008 0.000 2.282 2 N HA 0.336 5.070 4.740 -0.010 0.000 0.185 2 N C 0.635 176.131 175.510 -0.024 0.000 1.099 2 N CA 0.129 53.157 53.050 -0.035 0.000 0.878 2 N CB 0.870 39.348 38.487 -0.015 0.000 0.993 2 N HN 0.777 nan 8.380 nan 0.000 0.481 3 G N -0.133 108.683 108.800 0.026 0.000 2.552 3 G HA2 0.508 4.461 3.960 -0.010 0.000 0.324 3 G HA3 0.508 4.461 3.960 -0.010 0.000 0.324 3 G C -0.937 173.858 174.900 -0.175 0.000 1.217 3 G CA -0.420 44.571 45.100 -0.182 0.000 0.989 3 G HN -0.017 nan 8.290 nan 0.000 0.490 4 T N -0.912 113.481 114.554 -0.269 0.000 2.949 4 T HA 0.483 4.827 4.350 -0.010 0.000 0.300 4 T C -0.662 173.991 174.700 -0.078 0.000 0.988 4 T CA -0.623 61.419 62.100 -0.096 0.000 0.993 4 T CB 1.081 69.946 68.868 -0.005 0.000 0.984 4 T HN 0.521 nan 8.240 nan 0.000 0.442 5 E N 2.916 123.098 120.200 -0.030 0.000 2.283 5 E HA 0.587 4.930 4.350 -0.010 0.000 0.278 5 E C 0.512 176.959 176.600 -0.255 0.000 1.027 5 E CA -1.159 55.211 56.400 -0.049 0.000 0.843 5 E CB 1.453 31.183 29.700 0.051 0.000 1.062 5 E HN 0.761 nan 8.360 nan 0.000 0.401 6 G N 1.936 110.230 108.800 -0.844 0.000 2.735 6 G HA2 0.354 4.308 3.960 -0.010 0.000 0.301 6 G HA3 0.354 4.308 3.960 -0.010 0.000 0.301 6 G C -2.024 172.383 174.900 -0.821 0.000 1.279 6 G CA -1.310 42.978 45.100 -1.353 0.000 1.019 6 G HN 0.285 nan 8.290 nan 0.000 0.497 7 P HA 0.012 nan 4.420 nan 0.000 0.218 7 P C 0.862 178.103 177.300 -0.098 0.000 1.152 7 P CA 0.780 63.786 63.100 -0.157 0.000 0.826 7 P CB 0.398 32.090 31.700 -0.014 0.000 0.790 8 N N -1.038 117.640 118.700 -0.037 0.000 2.275 8 N HA 0.225 4.959 4.740 -0.010 0.000 0.236 8 N C -0.428 175.237 175.510 0.259 0.000 1.154 8 N CA -0.099 53.074 53.050 0.205 0.000 0.866 8 N CB 0.208 39.032 38.487 0.562 0.000 1.093 8 N HN 0.177 nan 8.380 nan 0.000 0.515 9 F N -2.187 117.791 119.950 0.047 0.000 2.807 9 F HA 0.423 4.944 4.527 -0.011 0.000 0.316 9 F C -2.014 173.848 175.800 0.104 0.000 1.162 9 F CA -1.616 56.386 58.000 0.004 0.000 0.910 9 F CB 1.042 39.935 39.000 -0.178 0.000 1.314 9 F HN -0.165 nan 8.300 nan 0.000 0.454 10 Y N 2.097 122.596 120.300 0.331 0.000 2.344 10 Y HA 0.656 5.200 4.550 -0.010 0.000 0.328 10 Y C -1.695 174.400 175.900 0.325 0.000 1.067 10 Y CA -1.046 57.222 58.100 0.280 0.000 1.247 10 Y CB 1.413 39.987 38.460 0.190 0.000 1.113 10 Y HN 0.688 nan 8.280 nan 0.000 0.465 11 V N 8.603 128.559 119.914 0.071 0.000 2.455 11 V HA 0.226 4.340 4.120 -0.010 0.000 0.273 11 V C -1.852 174.129 176.094 -0.189 0.000 1.045 11 V CA -1.471 60.840 62.300 0.019 0.000 0.976 11 V CB 0.943 32.828 31.823 0.105 0.000 0.993 11 V HN 0.642 nan 8.190 nan 0.000 0.475 12 P HA 0.212 nan 4.420 nan 0.000 0.226 12 P C -0.809 176.630 177.300 0.232 0.000 1.783 12 P CA 0.305 63.473 63.100 0.114 0.000 0.980 12 P CB -0.315 31.544 31.700 0.267 0.000 1.967 13 F N -0.015 119.922 119.950 -0.021 0.000 2.686 13 F HA 0.455 4.975 4.527 -0.011 0.000 0.311 13 F C -1.010 174.772 175.800 -0.030 0.000 1.128 13 F CA -0.829 57.190 58.000 0.032 0.000 0.946 13 F CB 2.020 41.114 39.000 0.155 0.000 1.336 13 F HN -0.208 nan 8.300 nan 0.000 0.457 14 S N 2.491 117.816 115.700 -0.625 0.000 2.442 14 S HA 0.261 4.725 4.470 -0.010 0.000 0.297 14 S C 0.028 174.499 174.600 -0.216 0.000 1.131 14 S CA -0.509 57.480 58.200 -0.353 0.000 1.092 14 S CB 0.668 63.646 63.200 -0.370 0.000 0.998 14 S HN 0.670 nan 8.310 nan 0.000 0.478 15 N N 3.513 122.158 118.700 -0.092 0.000 2.421 15 N HA 0.020 4.754 4.740 -0.010 0.000 0.201 15 N C 1.535 177.008 175.510 -0.062 0.000 1.198 15 N CA 0.125 53.142 53.050 -0.056 0.000 0.838 15 N CB -0.116 38.352 38.487 -0.032 0.000 1.011 15 N HN 0.861 nan 8.380 nan 0.000 0.463 16 K N -1.276 119.072 120.400 -0.087 0.000 2.152 16 K HA -0.111 4.203 4.320 -0.010 0.000 0.206 16 K C 1.098 177.670 176.600 -0.047 0.000 1.048 16 K CA 1.830 58.076 56.287 -0.067 0.000 0.933 16 K CB -0.400 32.051 32.500 -0.083 0.000 0.721 16 K HN 0.100 nan 8.250 nan 0.000 0.447 17 T N -3.361 111.168 114.554 -0.042 0.000 3.081 17 T HA 0.268 4.612 4.350 -0.010 0.000 0.250 17 T C 1.411 176.095 174.700 -0.027 0.000 1.100 17 T CA 0.053 62.142 62.100 -0.019 0.000 1.038 17 T CB 0.294 69.171 68.868 0.015 0.000 0.962 17 T HN 0.488 nan 8.240 nan 0.000 0.516 18 G N 1.436 110.210 108.800 -0.042 0.000 2.155 18 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.257 18 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.257 18 G C 0.906 175.757 174.900 -0.082 0.000 0.983 18 G CA 0.610 45.680 45.100 -0.050 0.000 0.676 18 G HN 1.225 nan 8.290 nan 0.000 0.528 19 V N -2.368 117.466 119.914 -0.134 0.000 3.506 19 V HA 0.446 4.560 4.120 -0.010 0.000 0.263 19 V C 1.497 177.302 176.094 -0.481 0.000 1.203 19 V CA 0.557 62.719 62.300 -0.231 0.000 1.133 19 V CB 0.233 31.925 31.823 -0.218 0.000 0.802 19 V HN 0.432 nan 8.190 nan 0.000 0.459 20 V N 3.689 123.310 119.914 -0.488 0.000 2.599 20 V HA 0.301 4.414 4.120 -0.010 0.000 0.300 20 V C 0.514 176.522 176.094 -0.144 0.000 1.034 20 V CA 0.294 62.293 62.300 -0.501 0.000 1.115 20 V CB 0.094 31.825 31.823 -0.154 0.000 0.934 20 V HN 0.547 nan 8.190 nan 0.000 0.485 21 R N 2.642 123.148 120.500 0.011 0.000 2.892 21 R HA 0.478 4.812 4.340 -0.010 0.000 0.265 21 R C -0.008 176.224 176.300 -0.114 0.000 1.025 21 R CA -0.796 55.292 56.100 -0.019 0.000 0.982 21 R CB 1.544 31.817 30.300 -0.045 0.000 1.185 21 R HN 0.674 nan 8.270 nan 0.000 0.484 22 S N 2.141 117.721 115.700 -0.201 0.000 2.552 22 S HA 0.039 4.503 4.470 -0.010 0.000 0.289 22 S C -1.290 172.984 174.600 -0.543 0.000 1.304 22 S CA -0.863 56.996 58.200 -0.568 0.000 1.063 22 S CB 0.385 63.433 63.200 -0.254 0.000 0.848 22 S HN 0.349 nan 8.310 nan 0.000 0.499 23 P HA 0.039 nan 4.420 nan 0.000 0.237 23 P C 0.450 177.692 177.300 -0.096 0.000 1.178 23 P CA 0.667 63.502 63.100 -0.442 0.000 0.766 23 P CB -0.061 31.303 31.700 -0.559 0.000 0.876 24 F N 0.099 120.060 119.950 0.019 0.000 2.749 24 F HA 0.188 4.708 4.527 -0.011 0.000 0.300 24 F C 1.979 177.920 175.800 0.234 0.000 1.103 24 F CA 0.300 58.429 58.000 0.214 0.000 1.342 24 F CB -0.146 38.956 39.000 0.171 0.000 1.098 24 F HN -0.112 nan 8.300 nan 0.000 0.586 25 E N -0.493 119.780 120.200 0.122 0.000 2.474 25 E HA 0.488 4.832 4.350 -0.010 0.000 0.215 25 E C 0.398 176.651 176.600 -0.579 0.000 0.867 25 E CA 0.383 56.745 56.400 -0.064 0.000 1.135 25 E CB 0.889 30.579 29.700 -0.017 0.000 1.147 25 E HN 0.073 nan 8.360 nan 0.000 0.534 26 A N 1.451 123.645 122.820 -1.043 0.000 2.604 26 A HA 0.591 4.905 4.320 -0.010 0.000 0.295 26 A C -2.895 174.035 177.584 -1.090 0.000 1.067 26 A CA -1.354 50.014 52.037 -1.115 0.000 0.683 26 A CB 1.168 19.893 19.000 -0.459 0.000 1.281 26 A HN -0.228 nan 8.150 nan 0.000 0.407 27 P HA 0.099 nan 4.420 nan 0.000 0.267 27 P C -0.460 176.409 177.300 -0.720 0.000 1.201 27 P CA 0.352 63.047 63.100 -0.674 0.000 0.775 27 P CB 0.389 31.705 31.700 -0.641 0.000 0.854 28 Q N 1.166 120.389 119.800 -0.961 0.000 2.241 28 Q HA 0.119 4.452 4.340 -0.010 0.000 0.296 28 Q C 0.145 175.550 176.000 -0.993 0.000 0.889 28 Q CA -0.154 55.049 55.803 -1.001 0.000 1.089 28 Q CB -0.084 28.295 28.738 -0.599 0.000 1.195 28 Q HN 0.540 nan 8.270 nan 0.000 0.451 29 Y N -0.294 119.655 120.300 -0.585 0.000 2.716 29 Y HA -0.186 4.357 4.550 -0.010 0.000 0.302 29 Y C 1.599 177.338 175.900 -0.267 0.000 1.160 29 Y CA 0.553 58.439 58.100 -0.357 0.000 1.362 29 Y CB -0.663 37.642 38.460 -0.258 0.000 0.988 29 Y HN 0.355 nan 8.280 nan 0.000 0.546 30 Y N -1.711 118.501 120.300 -0.146 0.000 2.482 30 Y HA 0.207 4.750 4.550 -0.010 0.000 0.270 30 Y C 1.386 176.920 175.900 -0.610 0.000 1.152 30 Y CA -0.236 57.667 58.100 -0.329 0.000 1.292 30 Y CB -0.736 37.473 38.460 -0.418 0.000 1.070 30 Y HN 0.164 nan 8.280 nan 0.000 0.528 31 L N -1.628 119.251 121.223 -0.574 0.000 2.766 31 L HA 0.884 5.218 4.340 -0.010 0.000 0.242 31 L C 0.177 176.951 176.870 -0.160 0.000 1.136 31 L CA -0.048 54.563 54.840 -0.381 0.000 0.933 31 L CB 0.568 42.448 42.059 -0.298 0.000 1.241 31 L HN 0.062 nan 8.230 nan 0.000 0.522 32 A N 0.253 123.017 122.820 -0.094 0.000 2.565 32 A HA 0.471 4.785 4.320 -0.010 0.000 0.298 32 A C -0.870 176.748 177.584 0.057 0.000 1.062 32 A CA -0.653 51.332 52.037 -0.086 0.000 0.723 32 A CB 0.914 19.741 19.000 -0.290 0.000 1.282 32 A HN 0.130 nan 8.150 nan 0.000 0.400 33 E N 3.045 123.158 120.200 -0.144 0.000 2.437 33 E HA 0.061 4.405 4.350 -0.010 0.000 0.263 33 E C -1.441 175.172 176.600 0.023 0.000 1.030 33 E CA -1.051 55.267 56.400 -0.138 0.000 0.934 33 E CB 0.484 29.925 29.700 -0.431 0.000 0.943 33 E HN 0.429 nan 8.360 nan 0.000 0.444 34 P HA -0.174 nan 4.420 nan 0.000 0.219 34 P C 1.459 178.858 177.300 0.166 0.000 1.146 34 P CA 1.382 64.573 63.100 0.151 0.000 0.808 34 P CB -0.230 31.255 31.700 -0.358 0.000 0.779 35 W N 0.819 122.182 121.300 0.104 0.000 2.465 35 W HA -0.039 4.614 4.660 -0.011 0.000 0.268 35 W C 1.210 177.782 176.519 0.088 0.000 1.242 35 W CA 0.293 57.681 57.345 0.071 0.000 1.248 35 W CB -1.395 28.082 29.460 0.027 0.000 1.118 35 W HN 0.076 nan 8.180 nan 0.000 0.587 36 Q N 0.051 119.497 119.800 -0.589 0.000 2.187 36 Q HA -0.056 4.278 4.340 -0.010 0.000 0.199 36 Q C 2.032 177.874 176.000 -0.263 0.000 0.957 36 Q CA 1.339 56.746 55.803 -0.660 0.000 0.857 36 Q CB -0.550 27.583 28.738 -1.010 0.000 0.929 36 Q HN 0.220 nan 8.270 nan 0.000 0.453 37 F N 0.540 120.420 119.950 -0.117 0.000 2.171 37 F HA -0.185 4.336 4.527 -0.010 0.000 0.300 37 F C 2.482 178.306 175.800 0.039 0.000 1.090 37 F CA 1.002 58.994 58.000 -0.013 0.000 1.293 37 F CB -0.105 38.928 39.000 0.055 0.000 1.013 37 F HN -0.048 nan 8.300 nan 0.000 0.486 38 S N -0.140 115.706 115.700 0.244 0.000 2.370 38 S HA -0.199 4.265 4.470 -0.010 0.000 0.226 38 S C 2.069 176.767 174.600 0.162 0.000 1.033 38 S CA 1.292 59.602 58.200 0.184 0.000 1.011 38 S CB -0.226 63.087 63.200 0.189 0.000 0.852 38 S HN 0.213 nan 8.310 nan 0.000 0.457 39 M N 0.572 120.279 119.600 0.179 0.000 2.229 39 M HA 0.053 4.527 4.480 -0.010 0.000 0.264 39 M C 2.129 178.504 176.300 0.126 0.000 1.063 39 M CA 0.817 56.218 55.300 0.169 0.000 1.114 39 M CB -1.526 31.200 32.600 0.210 0.000 1.387 39 M HN 0.294 nan 8.290 nan 0.000 0.420 40 L N 1.130 122.385 121.223 0.053 0.000 2.043 40 L HA -0.140 4.193 4.340 -0.010 0.000 0.212 40 L C 2.472 179.426 176.870 0.141 0.000 1.075 40 L CA 2.312 57.181 54.840 0.050 0.000 0.752 40 L CB -1.086 40.955 42.059 -0.031 0.000 0.891 40 L HN 0.240 nan 8.230 nan 0.000 0.432 41 A N -0.563 122.343 122.820 0.143 0.000 1.855 41 A HA -0.044 4.269 4.320 -0.010 0.000 0.215 41 A C 2.489 180.175 177.584 0.169 0.000 1.191 41 A CA 1.897 54.023 52.037 0.149 0.000 0.613 41 A CB -1.315 17.754 19.000 0.116 0.000 0.829 41 A HN 0.592 nan 8.150 nan 0.000 0.442 42 A N -1.414 121.501 122.820 0.158 0.000 1.927 42 A HA -0.242 4.072 4.320 -0.010 0.000 0.220 42 A C 2.159 179.877 177.584 0.223 0.000 1.185 42 A CA 2.070 54.219 52.037 0.187 0.000 0.639 42 A CB -0.918 18.182 19.000 0.166 0.000 0.820 42 A HN 0.721 nan 8.150 nan 0.000 0.451 43 Y N -0.310 120.031 120.300 0.069 0.000 2.114 43 Y HA -0.206 4.338 4.550 -0.010 0.000 0.284 43 Y C 2.467 178.328 175.900 -0.066 0.000 1.143 43 Y CA 2.073 60.170 58.100 -0.006 0.000 1.135 43 Y CB -0.263 38.176 38.460 -0.034 0.000 0.980 43 Y HN 0.224 nan 8.280 nan 0.000 0.499 44 M N -1.148 118.455 119.600 0.005 0.000 2.202 44 M HA -0.238 4.236 4.480 -0.010 0.000 0.262 44 M C 2.133 178.409 176.300 -0.040 0.000 1.063 44 M CA 1.429 56.672 55.300 -0.096 0.000 1.097 44 M CB -1.693 30.959 32.600 0.088 0.000 1.382 44 M HN 0.416 nan 8.290 nan 0.000 0.413 45 F N 0.775 120.674 119.950 -0.086 0.000 2.128 45 F HA -0.156 4.365 4.527 -0.010 0.000 0.295 45 F C 2.083 177.822 175.800 -0.102 0.000 1.100 45 F CA 1.002 58.971 58.000 -0.051 0.000 1.260 45 F CB -0.501 38.494 39.000 -0.008 0.000 1.009 45 F HN 0.031 nan 8.300 nan 0.000 0.476 46 L N 0.150 121.274 121.223 -0.165 0.000 2.013 46 L HA -0.225 4.109 4.340 -0.010 0.000 0.212 46 L C 2.159 178.805 176.870 -0.373 0.000 1.073 46 L CA 1.669 56.330 54.840 -0.297 0.000 0.753 46 L CB -1.144 40.754 42.059 -0.270 0.000 0.890 46 L HN 0.161 nan 8.230 nan 0.000 0.432 47 L N -0.609 120.316 121.223 -0.496 0.000 2.042 47 L HA -0.247 4.087 4.340 -0.010 0.000 0.210 47 L C 2.391 179.190 176.870 -0.118 0.000 1.076 47 L CA 1.872 56.449 54.840 -0.439 0.000 0.749 47 L CB -0.837 40.656 42.059 -0.943 0.000 0.893 47 L HN 0.291 nan 8.230 nan 0.000 0.432 48 I N -1.842 118.662 120.570 -0.109 0.000 2.133 48 I HA -0.303 3.860 4.170 -0.010 0.000 0.238 48 I C 2.375 178.407 176.117 -0.142 0.000 1.074 48 I CA 0.975 62.231 61.300 -0.073 0.000 1.342 48 I CB -0.465 37.474 38.000 -0.102 0.000 1.053 48 I HN 0.190 nan 8.210 nan 0.000 0.404 49 M N 0.563 119.961 119.600 -0.337 0.000 2.202 49 M HA -0.164 4.310 4.480 -0.010 0.000 0.262 49 M C 2.277 178.501 176.300 -0.126 0.000 1.063 49 M CA 1.836 56.957 55.300 -0.299 0.000 1.097 49 M CB -1.022 31.260 32.600 -0.530 0.000 1.382 49 M HN 0.323 nan 8.290 nan 0.000 0.413 50 L N -1.522 119.628 121.223 -0.122 0.000 2.189 50 L HA 0.088 4.422 4.340 -0.010 0.000 0.199 50 L C 2.729 179.594 176.870 -0.009 0.000 1.074 50 L CA 0.888 55.693 54.840 -0.057 0.000 0.783 50 L CB -1.396 40.617 42.059 -0.076 0.000 0.955 50 L HN 0.285 nan 8.230 nan 0.000 0.460 51 G N 0.242 109.041 108.800 -0.001 0.000 2.469 51 G HA2 -0.353 3.600 3.960 -0.010 0.000 0.219 51 G HA3 -0.353 3.600 3.960 -0.010 0.000 0.219 51 G C 1.496 176.424 174.900 0.047 0.000 1.150 51 G CA 0.961 46.083 45.100 0.037 0.000 0.763 51 G HN 0.263 nan 8.290 nan 0.000 0.561 52 F N 2.742 122.642 119.950 -0.084 0.000 2.060 52 F HA 0.061 4.582 4.527 -0.010 0.000 0.295 52 F C 0.068 175.902 175.800 0.057 0.000 1.120 52 F CA 1.155 59.115 58.000 -0.066 0.000 1.205 52 F CB -0.918 38.007 39.000 -0.125 0.000 0.986 52 F HN 0.106 nan 8.300 nan 0.000 0.470 53 P HA -0.175 nan 4.420 nan 0.000 0.214 53 P C 1.954 179.226 177.300 -0.048 0.000 1.163 53 P CA 1.715 64.756 63.100 -0.098 0.000 0.883 53 P CB -0.068 31.670 31.700 0.064 0.000 0.788 54 I N -0.115 120.454 120.570 -0.002 0.000 2.087 54 I HA -0.293 3.871 4.170 -0.010 0.000 0.240 54 I C 1.856 177.982 176.117 0.015 0.000 1.054 54 I CA 1.824 63.136 61.300 0.021 0.000 1.311 54 I CB -1.601 36.408 38.000 0.015 0.000 1.024 54 I HN -0.046 nan 8.210 nan 0.000 0.402 55 N N -1.012 117.682 118.700 -0.010 0.000 2.309 55 N HA -0.158 4.576 4.740 -0.010 0.000 0.182 55 N C 1.716 177.237 175.510 0.018 0.000 1.018 55 N CA 0.704 53.760 53.050 0.010 0.000 0.876 55 N CB -0.180 38.321 38.487 0.023 0.000 0.972 55 N HN 0.245 nan 8.380 nan 0.000 0.434 56 F N 1.011 120.807 119.950 -0.257 0.000 2.094 56 F HA 0.026 4.547 4.527 -0.009 0.000 0.291 56 F C 1.930 177.690 175.800 -0.067 0.000 1.109 56 F CA 0.541 58.376 58.000 -0.276 0.000 1.221 56 F CB -0.571 37.982 39.000 -0.745 0.000 1.014 56 F HN -0.089 nan 8.300 nan 0.000 0.473 57 L N 0.564 121.806 121.223 0.031 0.000 2.103 57 L HA -0.303 4.031 4.340 -0.010 0.000 0.215 57 L C 2.294 179.256 176.870 0.153 0.000 1.080 57 L CA 2.507 57.398 54.840 0.084 0.000 0.764 57 L CB -1.369 40.780 42.059 0.150 0.000 0.890 57 L HN 0.267 nan 8.230 nan 0.000 0.435 58 T N -0.572 114.096 114.554 0.189 0.000 2.674 58 T HA -0.193 4.151 4.350 -0.010 0.000 0.265 58 T C 1.910 176.722 174.700 0.186 0.000 1.039 58 T CA 1.838 64.132 62.100 0.323 0.000 1.150 58 T CB -0.296 68.658 68.868 0.144 0.000 0.864 58 T HN 0.329 nan 8.240 nan 0.000 0.427 59 L N -0.577 120.651 121.223 0.007 0.000 2.017 59 L HA -0.091 4.243 4.340 -0.010 0.000 0.208 59 L C 2.403 179.220 176.870 -0.088 0.000 1.073 59 L CA 1.624 56.432 54.840 -0.052 0.000 0.745 59 L CB -0.712 41.265 42.059 -0.136 0.000 0.894 59 L HN 0.246 nan 8.230 nan 0.000 0.432 60 Y N 0.486 120.584 120.300 -0.338 0.000 2.181 60 Y HA -0.229 4.315 4.550 -0.010 0.000 0.288 60 Y C 2.454 178.285 175.900 -0.115 0.000 1.146 60 Y CA 1.601 59.530 58.100 -0.286 0.000 1.164 60 Y CB -0.192 38.038 38.460 -0.384 0.000 0.982 60 Y HN -0.175 nan 8.280 nan 0.000 0.515 61 V N -0.504 119.422 119.914 0.020 0.000 2.343 61 V HA -0.318 3.796 4.120 -0.010 0.000 0.247 61 V C 2.220 178.296 176.094 -0.030 0.000 1.051 61 V CA 2.371 64.645 62.300 -0.044 0.000 1.036 61 V CB -1.053 30.602 31.823 -0.280 0.000 0.654 61 V HN 0.496 nan 8.190 nan 0.000 0.451 62 T N -0.217 114.335 114.554 -0.003 0.000 2.684 62 T HA -0.202 4.141 4.350 -0.010 0.000 0.267 62 T C 1.944 176.622 174.700 -0.036 0.000 1.036 62 T CA 1.669 63.783 62.100 0.025 0.000 1.148 62 T CB -0.389 68.513 68.868 0.057 0.000 0.863 62 T HN 0.270 nan 8.240 nan 0.000 0.436 63 V N 1.329 121.177 119.914 -0.110 0.000 2.568 63 V HA -0.215 3.899 4.120 -0.010 0.000 0.253 63 V C 2.493 178.469 176.094 -0.197 0.000 1.072 63 V CA 1.725 63.929 62.300 -0.160 0.000 1.084 63 V CB -0.527 31.164 31.823 -0.220 0.000 0.676 63 V HN 0.550 nan 8.190 nan 0.000 0.469 64 Q N -1.924 117.738 119.800 -0.231 0.000 2.259 64 Q HA 0.078 4.412 4.340 -0.010 0.000 0.201 64 Q C 0.440 176.250 176.000 -0.317 0.000 0.938 64 Q CA 0.395 56.024 55.803 -0.290 0.000 0.872 64 Q CB 0.355 28.880 28.738 -0.356 0.000 0.971 64 Q HN 0.654 nan 8.270 nan 0.000 0.494 65 H N 0.829 119.825 119.070 -0.124 0.000 2.581 65 H HA 0.087 4.636 4.556 -0.011 0.000 0.308 65 H C 0.522 175.821 175.328 -0.049 0.000 1.040 65 H CA -0.049 55.947 56.048 -0.085 0.000 1.231 65 H CB 1.432 31.132 29.762 -0.103 0.000 1.396 65 H HN 0.159 nan 8.280 nan 0.000 0.467 66 K N 3.368 123.788 120.400 0.033 0.000 2.155 66 K HA -0.058 4.256 4.320 -0.010 0.000 0.203 66 K C 1.181 177.816 176.600 0.058 0.000 1.052 66 K CA 0.895 57.201 56.287 0.031 0.000 0.948 66 K CB 0.271 32.773 32.500 0.004 0.000 0.728 66 K HN 0.175 nan 8.250 nan 0.000 0.448 67 K N 1.046 121.487 120.400 0.069 0.000 2.280 67 K HA -0.068 4.246 4.320 -0.010 0.000 0.202 67 K C 1.875 178.525 176.600 0.084 0.000 1.047 67 K CA 0.945 57.273 56.287 0.068 0.000 0.942 67 K CB -0.192 32.344 32.500 0.060 0.000 0.739 67 K HN 0.316 nan 8.250 nan 0.000 0.457 68 L N 0.403 121.684 121.223 0.097 0.000 2.465 68 L HA -0.041 4.293 4.340 -0.010 0.000 0.224 68 L C 1.318 178.271 176.870 0.138 0.000 1.145 68 L CA 0.520 55.432 54.840 0.120 0.000 0.834 68 L CB -0.215 41.918 42.059 0.122 0.000 0.944 68 L HN -0.002 nan 8.230 nan 0.000 0.451 69 R N 0.250 120.824 120.500 0.122 0.000 4.394 69 R HA 0.131 4.465 4.340 -0.010 0.000 0.257 69 R C -0.110 176.313 176.300 0.204 0.000 1.727 69 R CA -0.159 56.033 56.100 0.153 0.000 1.497 69 R CB -0.183 30.177 30.300 0.101 0.000 1.406 69 R HN 0.109 nan 8.270 nan 0.000 0.745 70 T N 1.282 115.953 114.554 0.196 0.000 2.882 70 T HA 0.112 4.456 4.350 -0.010 0.000 0.287 70 T C -1.377 173.391 174.700 0.114 0.000 1.014 70 T CA -1.518 60.665 62.100 0.138 0.000 1.049 70 T CB 1.294 70.225 68.868 0.106 0.000 1.001 70 T HN 0.101 nan 8.240 nan 0.000 0.525 71 P HA -0.044 nan 4.420 nan 0.000 0.218 71 P C 1.484 178.611 177.300 -0.289 0.000 1.149 71 P CA 0.565 63.148 63.100 -0.863 0.000 0.817 71 P CB 0.109 31.379 31.700 -0.716 0.000 0.785 72 L N -0.286 120.992 121.223 0.093 0.000 2.465 72 L HA 0.035 4.369 4.340 -0.010 0.000 0.224 72 L C 1.688 178.676 176.870 0.197 0.000 1.145 72 L CA 1.369 56.353 54.840 0.240 0.000 0.834 72 L CB -0.943 41.237 42.059 0.201 0.000 0.944 72 L HN -0.131 nan 8.230 nan 0.000 0.451 73 N N -2.309 116.524 118.700 0.223 0.000 2.392 73 N HA -0.084 4.650 4.740 -0.010 0.000 0.177 73 N C 1.458 177.167 175.510 0.331 0.000 1.066 73 N CA 0.357 53.558 53.050 0.252 0.000 0.895 73 N CB -0.014 38.615 38.487 0.236 0.000 0.988 73 N HN 0.244 nan 8.380 nan 0.000 0.457 74 Y N 1.512 121.885 120.300 0.121 0.000 2.096 74 Y HA -0.186 4.359 4.550 -0.009 0.000 0.278 74 Y C 2.295 178.254 175.900 0.098 0.000 1.192 74 Y CA 0.530 58.690 58.100 0.100 0.000 1.143 74 Y CB -0.823 37.687 38.460 0.085 0.000 0.963 74 Y HN 0.001 nan 8.280 nan 0.000 0.505 75 I N -0.434 120.307 120.570 0.285 0.000 2.454 75 I HA -0.243 3.921 4.170 -0.010 0.000 0.254 75 I C 2.062 178.267 176.117 0.147 0.000 1.156 75 I CA 1.169 62.581 61.300 0.186 0.000 1.433 75 I CB -0.439 37.658 38.000 0.161 0.000 1.082 75 I HN 0.132 nan 8.210 nan 0.000 0.432 76 L N -1.221 120.096 121.223 0.155 0.000 2.156 76 L HA -0.150 4.184 4.340 -0.010 0.000 0.208 76 L C 2.308 179.247 176.870 0.114 0.000 1.095 76 L CA 0.370 55.281 54.840 0.118 0.000 0.770 76 L CB -0.608 41.528 42.059 0.127 0.000 0.914 76 L HN 0.218 nan 8.230 nan 0.000 0.439 77 L N 0.244 121.547 121.223 0.135 0.000 1.989 77 L HA -0.251 4.083 4.340 -0.010 0.000 0.211 77 L C 2.331 179.283 176.870 0.136 0.000 1.071 77 L CA 1.804 56.715 54.840 0.118 0.000 0.749 77 L CB -1.616 40.496 42.059 0.088 0.000 0.890 77 L HN 0.339 nan 8.230 nan 0.000 0.431 78 N N 0.012 118.803 118.700 0.152 0.000 2.091 78 N HA -0.250 4.483 4.740 -0.010 0.000 0.193 78 N C 1.818 177.433 175.510 0.175 0.000 1.021 78 N CA 1.460 54.624 53.050 0.191 0.000 0.862 78 N CB -0.266 38.319 38.487 0.164 0.000 1.018 78 N HN 0.201 nan 8.380 nan 0.000 0.429 79 L N 0.361 121.658 121.223 0.123 0.000 2.013 79 L HA -0.095 4.238 4.340 -0.010 0.000 0.212 79 L C 2.103 179.030 176.870 0.096 0.000 1.073 79 L CA 2.247 57.139 54.840 0.087 0.000 0.753 79 L CB -1.117 40.957 42.059 0.024 0.000 0.890 79 L HN 0.240 nan 8.230 nan 0.000 0.432 80 A N -1.382 121.497 122.820 0.098 0.000 1.933 80 A HA -0.127 4.187 4.320 -0.010 0.000 0.218 80 A C 2.279 179.951 177.584 0.147 0.000 1.175 80 A CA 1.805 53.900 52.037 0.096 0.000 0.628 80 A CB -1.089 17.960 19.000 0.081 0.000 0.814 80 A HN 0.322 nan 8.150 nan 0.000 0.444 81 V N -0.136 119.894 119.914 0.193 0.000 2.287 81 V HA -0.289 3.824 4.120 -0.010 0.000 0.248 81 V C 3.070 179.381 176.094 0.362 0.000 1.053 81 V CA 2.122 64.595 62.300 0.289 0.000 1.027 81 V CB -1.163 30.852 31.823 0.321 0.000 0.646 81 V HN 0.624 nan 8.190 nan 0.000 0.447 82 A N -0.450 122.512 122.820 0.236 0.000 1.898 82 A HA -0.237 4.077 4.320 -0.010 0.000 0.216 82 A C 1.992 179.679 177.584 0.171 0.000 1.181 82 A CA 1.853 53.988 52.037 0.162 0.000 0.620 82 A CB -0.634 18.422 19.000 0.093 0.000 0.819 82 A HN 0.546 nan 8.150 nan 0.000 0.442 83 D N 0.162 120.632 120.400 0.117 0.000 2.149 83 D HA -0.148 4.485 4.640 -0.010 0.000 0.198 83 D C 1.913 178.220 176.300 0.012 0.000 0.990 83 D CA 1.113 55.137 54.000 0.041 0.000 0.839 83 D CB -0.307 40.508 40.800 0.026 0.000 0.948 83 D HN 0.476 nan 8.370 nan 0.000 0.460 84 L N -0.438 120.855 121.223 0.117 0.000 2.027 84 L HA -0.149 4.185 4.340 -0.010 0.000 0.206 84 L C 2.403 179.317 176.870 0.074 0.000 1.074 84 L CA 0.669 55.565 54.840 0.093 0.000 0.745 84 L CB -0.434 41.768 42.059 0.238 0.000 0.898 84 L HN -0.058 nan 8.230 nan 0.000 0.433 85 F N 0.019 119.980 119.950 0.019 0.000 2.087 85 F HA -0.347 4.174 4.527 -0.011 0.000 0.299 85 F C 2.641 178.382 175.800 -0.100 0.000 1.100 85 F CA 1.847 59.850 58.000 0.005 0.000 1.226 85 F CB -0.582 38.450 39.000 0.053 0.000 0.983 85 F HN -0.000 nan 8.300 nan 0.000 0.479 86 M N -0.701 118.900 119.600 0.001 0.000 2.106 86 M HA -0.243 4.231 4.480 -0.010 0.000 0.259 86 M C 2.080 177.860 176.300 -0.867 0.000 1.068 86 M CA 1.491 56.585 55.300 -0.343 0.000 1.100 86 M CB -0.649 31.734 32.600 -0.362 0.000 1.351 86 M HN 0.014 nan 8.290 nan 0.000 0.404 87 V N -0.517 118.919 119.914 -0.797 0.000 2.244 87 V HA -0.237 3.876 4.120 -0.010 0.000 0.244 87 V C 1.978 177.763 176.094 -0.515 0.000 1.042 87 V CA 1.917 63.718 62.300 -0.832 0.000 1.006 87 V CB -0.763 30.643 31.823 -0.696 0.000 0.641 87 V HN 0.277 nan 8.190 nan 0.000 0.446 88 F N 1.190 121.045 119.950 -0.158 0.000 2.416 88 F HA 0.202 4.723 4.527 -0.011 0.000 0.296 88 F C 2.298 178.024 175.800 -0.123 0.000 1.099 88 F CA 0.947 58.862 58.000 -0.140 0.000 1.427 88 F CB -1.144 37.740 39.000 -0.194 0.000 1.079 88 F HN 0.170 nan 8.300 nan 0.000 0.536 89 G N -0.588 108.238 108.800 0.045 0.000 2.426 89 G HA2 0.096 4.050 3.960 -0.010 0.000 0.214 89 G HA3 0.096 4.050 3.960 -0.010 0.000 0.214 89 G C 1.844 176.832 174.900 0.146 0.000 1.156 89 G CA 0.786 45.948 45.100 0.103 0.000 0.802 89 G HN 0.475 nan 8.290 nan 0.000 0.534 90 G N 0.346 109.194 108.800 0.079 0.000 2.724 90 G HA2 0.202 4.156 3.960 -0.010 0.000 0.217 90 G HA3 0.202 4.156 3.960 -0.010 0.000 0.217 90 G C 1.463 176.557 174.900 0.324 0.000 1.251 90 G CA 0.363 45.578 45.100 0.191 0.000 0.867 90 G HN 0.108 nan 8.290 nan 0.000 0.590 91 F N 2.537 122.538 119.950 0.084 0.000 2.063 91 F HA -0.163 4.358 4.527 -0.010 0.000 0.298 91 F C 3.214 179.073 175.800 0.099 0.000 1.109 91 F CA 1.681 59.719 58.000 0.064 0.000 1.212 91 F CB -1.663 37.322 39.000 -0.026 0.000 0.973 91 F HN 0.298 nan 8.300 nan 0.000 0.480 92 T N -2.622 112.092 114.554 0.266 0.000 2.674 92 T HA -0.195 4.149 4.350 -0.010 0.000 0.265 92 T C 1.897 176.752 174.700 0.259 0.000 1.039 92 T CA 2.111 64.346 62.100 0.224 0.000 1.150 92 T CB -1.316 67.661 68.868 0.182 0.000 0.864 92 T HN 0.238 nan 8.240 nan 0.000 0.427 93 T N 2.080 116.782 114.554 0.247 0.000 2.620 93 T HA -0.190 4.154 4.350 -0.010 0.000 0.267 93 T C 2.207 177.129 174.700 0.371 0.000 1.044 93 T CA 2.223 64.513 62.100 0.316 0.000 1.161 93 T CB -1.337 67.705 68.868 0.289 0.000 0.862 93 T HN 0.540 nan 8.240 nan 0.000 0.438 94 T N 2.030 116.790 114.554 0.342 0.000 2.788 94 T HA -0.014 4.330 4.350 -0.010 0.000 0.268 94 T C 1.868 176.727 174.700 0.265 0.000 1.044 94 T CA 0.684 62.970 62.100 0.310 0.000 1.139 94 T CB -0.469 68.578 68.868 0.298 0.000 0.867 94 T HN 0.097 nan 8.240 nan 0.000 0.454 95 L N 0.385 121.770 121.223 0.270 0.000 2.042 95 L HA -0.090 4.244 4.340 -0.010 0.000 0.210 95 L C 2.042 179.064 176.870 0.253 0.000 1.076 95 L CA 1.744 56.731 54.840 0.244 0.000 0.749 95 L CB -0.845 41.367 42.059 0.255 0.000 0.893 95 L HN 0.319 nan 8.230 nan 0.000 0.432 96 Y N -0.136 120.258 120.300 0.158 0.000 2.206 96 Y HA -0.173 4.371 4.550 -0.010 0.000 0.292 96 Y C 2.743 178.721 175.900 0.130 0.000 1.123 96 Y CA 2.197 60.386 58.100 0.149 0.000 1.142 96 Y CB -0.681 37.886 38.460 0.177 0.000 1.006 96 Y HN 0.408 nan 8.280 nan 0.000 0.518 97 T N -1.786 112.797 114.554 0.048 0.000 2.708 97 T HA -0.227 4.117 4.350 -0.010 0.000 0.266 97 T C 2.205 176.905 174.700 -0.000 0.000 1.037 97 T CA 1.991 64.004 62.100 -0.145 0.000 1.146 97 T CB -1.325 67.491 68.868 -0.086 0.000 0.865 97 T HN 0.477 nan 8.240 nan 0.000 0.435 98 S N 2.491 118.271 115.700 0.133 0.000 2.392 98 S HA -0.101 4.362 4.470 -0.010 0.000 0.232 98 S C 2.093 176.786 174.600 0.155 0.000 1.041 98 S CA 1.512 59.851 58.200 0.231 0.000 1.026 98 S CB -1.180 62.157 63.200 0.228 0.000 0.845 98 S HN 0.567 nan 8.310 nan 0.000 0.465 99 L N 0.131 121.380 121.223 0.044 0.000 2.376 99 L HA 0.028 4.361 4.340 -0.010 0.000 0.219 99 L C 2.311 179.058 176.870 -0.206 0.000 1.133 99 L CA 1.175 55.977 54.840 -0.062 0.000 0.816 99 L CB -0.521 41.468 42.059 -0.116 0.000 0.933 99 L HN 0.390 nan 8.230 nan 0.000 0.449 100 H N -0.613 118.299 119.070 -0.264 0.000 2.525 100 H HA 0.121 4.671 4.556 -0.010 0.000 0.275 100 H C 1.702 176.907 175.328 -0.205 0.000 0.984 100 H CA 0.729 56.610 56.048 -0.278 0.000 1.264 100 H CB 0.308 29.732 29.762 -0.564 0.000 1.432 100 H HN 0.315 nan 8.280 nan 0.000 0.549 101 G N -0.768 107.897 108.800 -0.224 0.000 2.157 101 G HA2 -0.258 3.695 3.960 -0.010 0.000 0.239 101 G HA3 -0.258 3.695 3.960 -0.010 0.000 0.239 101 G C -0.089 174.591 174.900 -0.365 0.000 0.982 101 G CA 0.405 45.048 45.100 -0.761 0.000 0.650 101 G HN 0.667 nan 8.290 nan 0.000 0.527 102 Y N -4.193 115.946 120.300 -0.268 0.000 2.852 102 Y HA 0.625 5.168 4.550 -0.010 0.000 0.350 102 Y C -0.843 175.039 175.900 -0.029 0.000 1.272 102 Y CA -2.139 55.879 58.100 -0.135 0.000 1.086 102 Y CB 0.389 38.726 38.460 -0.206 0.000 1.408 102 Y HN 0.399 nan 8.280 nan 0.000 0.447 103 F N 3.463 123.357 119.950 -0.093 0.000 2.567 103 F HA 0.349 4.869 4.527 -0.011 0.000 0.352 103 F C 1.175 176.845 175.800 -0.217 0.000 1.229 103 F CA -0.594 57.361 58.000 -0.075 0.000 1.228 103 F CB 0.587 39.726 39.000 0.232 0.000 1.568 103 F HN 0.571 nan 8.300 nan 0.000 0.634 104 V N 1.558 120.856 119.914 -1.026 0.000 3.440 104 V HA -0.157 3.956 4.120 -0.010 0.000 0.274 104 V C 0.808 176.411 176.094 -0.818 0.000 1.207 104 V CA 1.335 63.013 62.300 -1.037 0.000 1.183 104 V CB -1.619 29.337 31.823 -1.445 0.000 0.837 104 V HN 0.554 nan 8.190 nan 0.000 0.532 105 F N 1.511 121.191 119.950 -0.450 0.000 2.661 105 F HA 0.717 5.238 4.527 -0.010 0.000 0.306 105 F C 1.639 177.440 175.800 0.002 0.000 1.094 105 F CA -0.288 57.571 58.000 -0.235 0.000 1.254 105 F CB -0.224 38.589 39.000 -0.313 0.000 1.040 105 F HN 0.436 nan 8.300 nan 0.000 0.562 106 G N 1.401 110.327 108.800 0.210 0.000 2.806 106 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.236 106 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.236 106 G C -1.841 172.753 174.900 -0.509 0.000 1.387 106 G CA -0.595 44.344 45.100 -0.268 0.000 0.884 106 G HN 0.111 nan 8.290 nan 0.000 0.560 107 P HA -0.205 nan 4.420 nan 0.000 0.216 107 P C 2.354 179.587 177.300 -0.111 0.000 1.167 107 P CA 3.564 66.375 63.100 -0.482 0.000 0.914 107 P CB -0.424 31.126 31.700 -0.250 0.000 0.793 108 T N -3.386 111.136 114.554 -0.054 0.000 2.720 108 T HA -0.136 4.207 4.350 -0.010 0.000 0.268 108 T C 2.144 176.886 174.700 0.070 0.000 1.037 108 T CA 1.692 63.797 62.100 0.008 0.000 1.144 108 T CB -1.837 67.031 68.868 0.000 0.000 0.864 108 T HN 0.157 nan 8.240 nan 0.000 0.444 109 G N 0.215 109.114 108.800 0.165 0.000 2.446 109 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.217 109 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.217 109 G C 1.961 177.158 174.900 0.496 0.000 1.168 109 G CA 0.927 46.233 45.100 0.343 0.000 0.771 109 G HN 0.624 nan 8.290 nan 0.000 0.551 110 c N 0.813 119.653 118.600 0.400 0.000 2.349 110 c HA -0.188 4.375 4.570 -0.010 0.000 0.274 110 c C 2.898 176.979 174.090 -0.016 0.000 1.178 110 c CA 1.735 58.025 56.329 -0.065 0.000 1.769 110 c CB -1.303 41.168 42.510 -0.065 0.000 2.047 110 c HN 0.539 nan 8.230 nan 0.000 0.448 111 N N 0.408 119.112 118.700 0.006 0.000 2.043 111 N HA -0.091 4.643 4.740 -0.010 0.000 0.193 111 N C 1.628 177.045 175.510 -0.155 0.000 1.037 111 N CA 1.582 54.581 53.050 -0.085 0.000 0.851 111 N CB -0.539 37.959 38.487 0.019 0.000 1.027 111 N HN 0.514 nan 8.380 nan 0.000 0.422 112 L N 0.814 122.017 121.223 -0.033 0.000 1.971 112 L HA -0.229 4.105 4.340 -0.010 0.000 0.215 112 L C 2.549 179.489 176.870 0.116 0.000 1.072 112 L CA 1.520 56.367 54.840 0.013 0.000 0.758 112 L CB -0.544 41.557 42.059 0.071 0.000 0.889 112 L HN 0.326 nan 8.230 nan 0.000 0.433 113 E N 0.440 120.740 120.200 0.166 0.000 2.038 113 E HA -0.206 4.138 4.350 -0.010 0.000 0.195 113 E C 2.045 178.704 176.600 0.099 0.000 1.000 113 E CA 1.689 58.227 56.400 0.230 0.000 0.803 113 E CB -0.373 29.560 29.700 0.388 0.000 0.750 113 E HN 0.460 nan 8.360 nan 0.000 0.448 114 G N 0.693 109.420 108.800 -0.122 0.000 2.476 114 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.218 114 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.218 114 G C 1.608 176.195 174.900 -0.522 0.000 1.164 114 G CA 0.990 45.841 45.100 -0.416 0.000 0.768 114 G HN 0.389 nan 8.290 nan 0.000 0.560 115 F N 0.764 120.261 119.950 -0.755 0.000 2.010 115 F HA -0.059 4.462 4.527 -0.011 0.000 0.296 115 F C 2.444 178.131 175.800 -0.187 0.000 1.146 115 F CA 1.847 59.592 58.000 -0.425 0.000 1.181 115 F CB -0.393 38.314 39.000 -0.488 0.000 0.965 115 F HN 0.107 nan 8.300 nan 0.000 0.480 116 F N 0.810 120.953 119.950 0.322 0.000 2.154 116 F HA -0.186 4.335 4.527 -0.011 0.000 0.301 116 F C 2.542 178.416 175.800 0.123 0.000 1.087 116 F CA 1.207 59.366 58.000 0.265 0.000 1.274 116 F CB -1.582 37.624 39.000 0.344 0.000 1.009 116 F HN 0.133 nan 8.300 nan 0.000 0.485 117 A N -0.423 122.546 122.820 0.247 0.000 1.898 117 A HA -0.203 4.111 4.320 -0.010 0.000 0.216 117 A C 2.332 179.993 177.584 0.128 0.000 1.181 117 A CA 2.334 54.480 52.037 0.182 0.000 0.620 117 A CB -1.344 17.771 19.000 0.191 0.000 0.819 117 A HN 0.410 nan 8.150 nan 0.000 0.442 118 T N -2.066 112.539 114.554 0.084 0.000 2.942 118 T HA -0.067 4.276 4.350 -0.010 0.000 0.265 118 T C 1.796 176.484 174.700 -0.020 0.000 1.062 118 T CA 1.331 63.479 62.100 0.080 0.000 1.139 118 T CB -0.408 68.550 68.868 0.149 0.000 0.883 118 T HN 0.168 nan 8.240 nan 0.000 0.468 119 L N 1.971 123.087 121.223 -0.178 0.000 2.043 119 L HA 0.152 4.486 4.340 -0.010 0.000 0.212 119 L C 2.556 179.351 176.870 -0.125 0.000 1.075 119 L CA 2.179 56.856 54.840 -0.270 0.000 0.752 119 L CB -1.264 40.507 42.059 -0.480 0.000 0.891 119 L HN 0.434 nan 8.230 nan 0.000 0.432 120 G N -1.316 107.468 108.800 -0.027 0.000 2.464 120 G HA2 -0.184 3.770 3.960 -0.010 0.000 0.214 120 G HA3 -0.184 3.770 3.960 -0.010 0.000 0.214 120 G C 1.547 176.492 174.900 0.075 0.000 1.218 120 G CA 0.556 45.664 45.100 0.014 0.000 0.794 120 G HN 0.576 nan 8.290 nan 0.000 0.542 121 G N 0.457 109.331 108.800 0.122 0.000 2.503 121 G HA2 -0.202 3.752 3.960 -0.010 0.000 0.221 121 G HA3 -0.202 3.752 3.960 -0.010 0.000 0.221 121 G C 1.686 176.755 174.900 0.281 0.000 1.131 121 G CA 1.359 46.589 45.100 0.216 0.000 0.756 121 G HN 0.416 nan 8.290 nan 0.000 0.572 122 E N 0.215 120.529 120.200 0.190 0.000 2.112 122 E HA 0.017 4.361 4.350 -0.010 0.000 0.190 122 E C 2.698 179.450 176.600 0.253 0.000 0.979 122 E CA 0.278 56.790 56.400 0.187 0.000 0.814 122 E CB -0.137 29.631 29.700 0.114 0.000 0.762 122 E HN 0.534 nan 8.360 nan 0.000 0.460 123 I N 1.339 122.011 120.570 0.169 0.000 2.179 123 I HA -0.259 3.905 4.170 -0.010 0.000 0.242 123 I C 2.581 178.825 176.117 0.212 0.000 1.088 123 I CA 1.032 62.455 61.300 0.205 0.000 1.357 123 I CB -0.476 37.611 38.000 0.144 0.000 1.051 123 I HN -0.015 nan 8.210 nan 0.000 0.409 124 A N 1.190 124.110 122.820 0.167 0.000 1.873 124 A HA -0.270 4.044 4.320 -0.010 0.000 0.218 124 A C 2.267 179.950 177.584 0.164 0.000 1.193 124 A CA 2.012 54.138 52.037 0.149 0.000 0.629 124 A CB -1.020 18.062 19.000 0.137 0.000 0.826 124 A HN 0.396 nan 8.150 nan 0.000 0.447 125 L N -1.179 120.163 121.223 0.198 0.000 1.956 125 L HA -0.173 4.160 4.340 -0.010 0.000 0.216 125 L C 2.191 179.067 176.870 0.010 0.000 1.073 125 L CA 2.230 57.130 54.840 0.100 0.000 0.762 125 L CB -1.395 40.569 42.059 -0.159 0.000 0.889 125 L HN 0.585 nan 8.230 nan 0.000 0.433 126 W N -0.297 121.040 121.300 0.060 0.000 2.468 126 W HA -0.114 4.539 4.660 -0.011 0.000 0.262 126 W C 2.735 179.300 176.519 0.076 0.000 1.241 126 W CA 1.103 58.481 57.345 0.056 0.000 1.232 126 W CB -0.501 28.969 29.460 0.017 0.000 1.124 126 W HN 0.157 nan 8.180 nan 0.000 0.597 127 S N 0.385 116.231 115.700 0.244 0.000 2.355 127 S HA -0.132 4.331 4.470 -0.010 0.000 0.222 127 S C 1.814 176.457 174.600 0.072 0.000 1.031 127 S CA 0.998 59.290 58.200 0.153 0.000 0.993 127 S CB -0.535 62.729 63.200 0.107 0.000 0.859 127 S HN 0.190 nan 8.310 nan 0.000 0.453 128 L N 1.045 122.276 121.223 0.013 0.000 2.187 128 L HA -0.085 4.249 4.340 -0.010 0.000 0.213 128 L C 2.155 179.030 176.870 0.008 0.000 1.100 128 L CA 0.731 55.548 54.840 -0.038 0.000 0.765 128 L CB -0.587 41.492 42.059 0.032 0.000 0.904 128 L HN 0.222 nan 8.230 nan 0.000 0.437 129 V N -1.070 118.841 119.914 -0.005 0.000 2.331 129 V HA -0.169 3.945 4.120 -0.010 0.000 0.242 129 V C 2.380 178.491 176.094 0.028 0.000 1.034 129 V CA 1.022 63.288 62.300 -0.057 0.000 1.027 129 V CB 0.235 32.009 31.823 -0.083 0.000 0.667 129 V HN 0.114 nan 8.190 nan 0.000 0.457 130 V N 0.054 120.058 119.914 0.151 0.000 2.255 130 V HA -0.294 3.820 4.120 -0.010 0.000 0.247 130 V C 2.478 178.588 176.094 0.027 0.000 1.051 130 V CA 2.236 64.605 62.300 0.116 0.000 1.018 130 V CB -0.726 31.214 31.823 0.195 0.000 0.641 130 V HN 0.511 nan 8.190 nan 0.000 0.445 131 L N 0.832 122.086 121.223 0.052 0.000 2.034 131 L HA -0.278 4.056 4.340 -0.010 0.000 0.217 131 L C 2.423 179.282 176.870 -0.019 0.000 1.077 131 L CA 2.732 57.605 54.840 0.055 0.000 0.769 131 L CB -1.093 41.051 42.059 0.141 0.000 0.890 131 L HN 0.281 nan 8.230 nan 0.000 0.435 132 A N -0.519 122.235 122.820 -0.110 0.000 1.873 132 A HA -0.152 4.162 4.320 -0.010 0.000 0.215 132 A C 2.170 179.590 177.584 -0.274 0.000 1.186 132 A CA 1.799 53.573 52.037 -0.438 0.000 0.616 132 A CB -0.706 17.811 19.000 -0.806 0.000 0.823 132 A HN 0.483 nan 8.150 nan 0.000 0.442 133 I N 0.164 120.637 120.570 -0.161 0.000 2.091 133 I HA -0.306 3.858 4.170 -0.010 0.000 0.239 133 I C 2.374 178.444 176.117 -0.078 0.000 1.061 133 I CA 2.086 63.350 61.300 -0.060 0.000 1.317 133 I CB -1.814 36.142 38.000 -0.072 0.000 1.031 133 I HN 0.484 nan 8.210 nan 0.000 0.401 134 E N 0.720 120.809 120.200 -0.185 0.000 2.048 134 E HA -0.262 4.081 4.350 -0.010 0.000 0.202 134 E C 2.367 178.772 176.600 -0.324 0.000 1.021 134 E CA 1.633 57.791 56.400 -0.403 0.000 0.825 134 E CB -0.226 29.173 29.700 -0.501 0.000 0.756 134 E HN 0.420 nan 8.360 nan 0.000 0.454 135 R N -0.217 120.177 120.500 -0.176 0.000 2.094 135 R HA -0.229 4.105 4.340 -0.010 0.000 0.239 135 R C 2.442 178.710 176.300 -0.052 0.000 1.137 135 R CA 1.934 57.985 56.100 -0.081 0.000 0.943 135 R CB -0.644 29.679 30.300 0.039 0.000 0.850 135 R HN 0.298 nan 8.270 nan 0.000 0.433 136 Y N 1.330 121.527 120.300 -0.172 0.000 2.053 136 Y HA -0.305 4.241 4.550 -0.007 0.000 0.277 136 Y C 2.090 177.920 175.900 -0.117 0.000 1.159 136 Y CA 1.681 59.698 58.100 -0.138 0.000 1.125 136 Y CB -0.819 37.547 38.460 -0.157 0.000 0.969 136 Y HN -0.190 nan 8.280 nan 0.000 0.492 137 V N 0.443 120.092 119.914 -0.441 0.000 2.250 137 V HA -0.365 3.748 4.120 -0.010 0.000 0.250 137 V C 2.713 178.617 176.094 -0.318 0.000 1.060 137 V CA 2.516 64.505 62.300 -0.518 0.000 1.030 137 V CB -1.297 30.315 31.823 -0.352 0.000 0.643 137 V HN 0.621 nan 8.190 nan 0.000 0.445 138 V N -1.454 118.333 119.914 -0.212 0.000 2.548 138 V HA -0.101 4.013 4.120 -0.010 0.000 0.249 138 V C 2.072 178.113 176.094 -0.089 0.000 1.055 138 V CA 2.138 64.379 62.300 -0.098 0.000 1.065 138 V CB -0.055 31.720 31.823 -0.080 0.000 0.681 138 V HN 0.288 nan 8.190 nan 0.000 0.462 139 V N -0.309 119.541 119.914 -0.107 0.000 2.331 139 V HA -0.124 3.990 4.120 -0.010 0.000 0.242 139 V C 2.647 178.687 176.094 -0.091 0.000 1.034 139 V CA 2.067 64.326 62.300 -0.067 0.000 1.027 139 V CB -0.738 31.072 31.823 -0.022 0.000 0.667 139 V HN 0.648 nan 8.190 nan 0.000 0.457 140 C N -0.615 118.584 119.300 -0.168 0.000 2.522 140 C HA 0.152 4.606 4.460 -0.010 0.000 0.271 140 C C 1.316 176.189 174.990 -0.196 0.000 1.425 140 C CA -0.646 58.272 59.018 -0.166 0.000 1.751 140 C CB -1.562 26.070 27.740 -0.180 0.000 1.775 140 C HN 0.607 nan 8.230 nan 0.000 0.557 141 K N 0.109 120.378 120.400 -0.219 0.000 3.730 141 K HA -0.181 4.132 4.320 -0.010 0.000 0.276 141 K C -1.786 174.721 176.600 -0.154 0.000 0.904 141 K CA 0.448 56.649 56.287 -0.144 0.000 0.741 141 K CB -0.596 31.869 32.500 -0.059 0.000 1.542 141 K HN 0.490 nan 8.250 nan 0.000 0.446 142 P HA -0.085 nan 4.420 nan 0.000 0.245 142 P C -0.057 177.170 177.300 -0.122 0.000 1.212 142 P CA 0.803 63.798 63.100 -0.175 0.000 0.774 142 P CB 0.395 31.955 31.700 -0.234 0.000 0.999 143 M N -0.395 119.130 119.600 -0.126 0.000 2.465 143 M HA 0.182 4.655 4.480 -0.010 0.000 0.316 143 M C 1.668 177.972 176.300 0.007 0.000 1.121 143 M CA -0.535 54.717 55.300 -0.081 0.000 0.934 143 M CB 2.487 34.975 32.600 -0.186 0.000 1.692 143 M HN -0.244 nan 8.290 nan 0.000 0.444 144 S N 1.952 117.663 115.700 0.019 0.000 2.427 144 S HA -0.163 4.300 4.470 -0.010 0.000 0.231 144 S C 0.757 175.390 174.600 0.054 0.000 1.045 144 S CA 1.481 59.699 58.200 0.031 0.000 1.154 144 S CB -0.280 62.937 63.200 0.028 0.000 1.093 144 S HN 0.826 nan 8.310 nan 0.000 0.422 145 N N 0.575 119.324 118.700 0.083 0.000 2.682 145 N HA 0.432 5.165 4.740 -0.010 0.000 0.252 145 N C -2.041 173.558 175.510 0.148 0.000 1.081 145 N CA -0.535 52.565 53.050 0.083 0.000 0.844 145 N CB 0.862 39.377 38.487 0.047 0.000 1.167 145 N HN 0.448 nan 8.380 nan 0.000 0.523 146 F N 2.618 122.553 119.950 -0.026 0.000 2.561 146 F HA 0.488 5.012 4.527 -0.004 0.000 0.313 146 F C -0.872 174.896 175.800 -0.052 0.000 1.126 146 F CA -0.879 57.102 58.000 -0.032 0.000 0.918 146 F CB 1.462 40.440 39.000 -0.037 0.000 1.199 146 F HN 0.311 nan 8.300 nan 0.000 0.444 147 R N 6.634 126.637 120.500 -0.829 0.000 2.435 147 R HA 0.378 4.711 4.340 -0.010 0.000 0.308 147 R C -1.805 173.920 176.300 -0.958 0.000 0.975 147 R CA -0.633 55.098 56.100 -0.616 0.000 0.867 147 R CB 0.709 30.821 30.300 -0.313 0.000 1.171 147 R HN 0.647 nan 8.270 nan 0.000 0.470 148 F N 3.920 123.385 119.950 -0.808 0.000 2.578 148 F HA 0.440 4.960 4.527 -0.012 0.000 0.381 148 F C 0.322 175.850 175.800 -0.454 0.000 1.069 148 F CA 1.364 58.946 58.000 -0.696 0.000 1.231 148 F CB 0.748 39.637 39.000 -0.185 0.000 1.086 148 F HN 0.681 nan 8.300 nan 0.000 0.564 149 G N 4.476 112.664 108.800 -1.019 0.000 3.021 149 G HA2 0.161 4.115 3.960 -0.010 0.000 0.290 149 G HA3 0.161 4.115 3.960 -0.010 0.000 0.290 149 G C 0.141 174.666 174.900 -0.624 0.000 1.291 149 G CA -0.184 44.543 45.100 -0.620 0.000 0.834 149 G HN 0.576 nan 8.290 nan 0.000 0.564 150 E N -0.260 119.715 120.200 -0.376 0.000 2.033 150 E HA -0.222 4.122 4.350 -0.010 0.000 0.199 150 E C 2.256 178.724 176.600 -0.221 0.000 1.011 150 E CA 1.810 58.017 56.400 -0.322 0.000 0.815 150 E CB -0.096 29.533 29.700 -0.118 0.000 0.755 150 E HN 0.400 nan 8.360 nan 0.000 0.451 151 N N 0.086 118.686 118.700 -0.167 0.000 2.037 151 N HA -0.220 4.514 4.740 -0.010 0.000 0.196 151 N C 1.672 177.047 175.510 -0.225 0.000 1.034 151 N CA 1.920 54.854 53.050 -0.193 0.000 0.861 151 N CB -0.955 37.365 38.487 -0.279 0.000 1.039 151 N HN 0.398 nan 8.380 nan 0.000 0.427 152 H N 1.033 119.966 119.070 -0.229 0.000 2.267 152 H HA 0.008 4.557 4.556 -0.012 0.000 0.297 152 H C 2.161 177.443 175.328 -0.077 0.000 1.080 152 H CA 1.788 57.762 56.048 -0.124 0.000 1.278 152 H CB -0.736 28.924 29.762 -0.170 0.000 1.365 152 H HN 0.313 nan 8.280 nan 0.000 0.489 153 A N 1.472 124.165 122.820 -0.212 0.000 1.940 153 A HA -0.252 4.062 4.320 -0.010 0.000 0.221 153 A C 2.215 179.859 177.584 0.100 0.000 1.190 153 A CA 2.182 54.199 52.037 -0.035 0.000 0.647 153 A CB -0.709 17.970 19.000 -0.534 0.000 0.821 153 A HN 0.317 nan 8.150 nan 0.000 0.457 154 I N -0.806 119.798 120.570 0.056 0.000 2.110 154 I HA -0.249 3.914 4.170 -0.010 0.000 0.236 154 I C 2.710 178.824 176.117 -0.004 0.000 1.068 154 I CA 1.740 63.078 61.300 0.065 0.000 1.333 154 I CB -1.645 36.380 38.000 0.042 0.000 1.054 154 I HN 0.372 nan 8.210 nan 0.000 0.402 155 M N 0.891 120.490 119.600 -0.001 0.000 2.108 155 M HA -0.198 4.275 4.480 -0.010 0.000 0.257 155 M C 2.374 178.695 176.300 0.034 0.000 1.071 155 M CA 2.247 57.550 55.300 0.005 0.000 1.093 155 M CB -1.227 31.374 32.600 0.002 0.000 1.345 155 M HN 0.409 nan 8.290 nan 0.000 0.403 156 G N -0.138 108.706 108.800 0.074 0.000 2.505 156 G HA2 -0.202 3.752 3.960 -0.010 0.000 0.220 156 G HA3 -0.202 3.752 3.960 -0.010 0.000 0.220 156 G C 1.486 176.425 174.900 0.065 0.000 1.145 156 G CA 1.282 46.447 45.100 0.107 0.000 0.761 156 G HN 0.361 nan 8.290 nan 0.000 0.571 157 V N 1.212 121.083 119.914 -0.071 0.000 2.379 157 V HA -0.018 4.096 4.120 -0.010 0.000 0.245 157 V C 3.300 179.008 176.094 -0.643 0.000 1.044 157 V CA 1.824 63.927 62.300 -0.329 0.000 1.036 157 V CB -0.654 30.929 31.823 -0.399 0.000 0.664 157 V HN 0.486 nan 8.190 nan 0.000 0.453 158 A N -0.383 122.153 122.820 -0.473 0.000 1.940 158 A HA -0.281 4.033 4.320 -0.010 0.000 0.219 158 A C 2.101 179.633 177.584 -0.087 0.000 1.176 158 A CA 2.222 54.070 52.037 -0.315 0.000 0.631 158 A CB -0.725 18.220 19.000 -0.090 0.000 0.814 158 A HN 0.565 nan 8.150 nan 0.000 0.446 159 F N 0.676 120.527 119.950 -0.165 0.000 2.113 159 F HA -0.113 4.409 4.527 -0.009 0.000 0.297 159 F C 2.484 178.196 175.800 -0.146 0.000 1.103 159 F CA 2.200 60.123 58.000 -0.128 0.000 1.248 159 F CB -0.819 38.119 39.000 -0.103 0.000 0.999 159 F HN 0.175 nan 8.300 nan 0.000 0.475 160 T N -0.074 114.438 114.554 -0.070 0.000 2.721 160 T HA -0.238 4.106 4.350 -0.010 0.000 0.268 160 T C 1.593 176.301 174.700 0.014 0.000 1.038 160 T CA 1.978 64.045 62.100 -0.055 0.000 1.145 160 T CB -0.396 68.509 68.868 0.062 0.000 0.858 160 T HN 0.415 nan 8.240 nan 0.000 0.459 161 W N 0.394 121.634 121.300 -0.101 0.000 2.443 161 W HA 0.145 4.800 4.660 -0.008 0.000 0.296 161 W C 2.345 178.772 176.519 -0.153 0.000 1.202 161 W CA -0.298 56.989 57.345 -0.097 0.000 1.312 161 W CB -1.444 27.999 29.460 -0.028 0.000 1.120 161 W HN 0.067 nan 8.180 nan 0.000 0.536 162 V N 0.710 120.639 119.914 0.026 0.000 2.407 162 V HA -0.333 3.780 4.120 -0.010 0.000 0.248 162 V C 2.388 178.339 176.094 -0.238 0.000 1.055 162 V CA 1.540 63.788 62.300 -0.086 0.000 1.049 162 V CB -0.790 30.968 31.823 -0.109 0.000 0.662 162 V HN 0.015 nan 8.190 nan 0.000 0.455 163 M N 0.028 119.301 119.600 -0.545 0.000 2.086 163 M HA -0.100 4.373 4.480 -0.010 0.000 0.261 163 M C 2.405 178.572 176.300 -0.222 0.000 1.067 163 M CA 2.248 57.144 55.300 -0.674 0.000 1.116 163 M CB -1.607 29.960 32.600 -1.721 0.000 1.348 163 M HN 0.384 nan 8.290 nan 0.000 0.407 164 A N -0.008 122.724 122.820 -0.147 0.000 1.933 164 A HA -0.117 4.197 4.320 -0.010 0.000 0.218 164 A C 2.113 179.660 177.584 -0.062 0.000 1.175 164 A CA 1.136 53.151 52.037 -0.037 0.000 0.628 164 A CB -0.646 18.353 19.000 -0.001 0.000 0.814 164 A HN 0.360 nan 8.150 nan 0.000 0.444 165 L N -0.493 120.710 121.223 -0.032 0.000 2.046 165 L HA -0.106 4.227 4.340 -0.010 0.000 0.208 165 L C 2.837 179.752 176.870 0.074 0.000 1.077 165 L CA 1.928 56.778 54.840 0.018 0.000 0.747 165 L CB -1.645 40.455 42.059 0.068 0.000 0.896 165 L HN 0.435 nan 8.230 nan 0.000 0.432 166 A N -2.318 120.553 122.820 0.086 0.000 2.259 166 A HA -0.183 4.131 4.320 -0.010 0.000 0.212 166 A C 2.395 180.144 177.584 0.275 0.000 1.178 166 A CA 1.342 53.497 52.037 0.197 0.000 0.734 166 A CB -0.780 18.341 19.000 0.202 0.000 0.774 166 A HN 0.561 nan 8.150 nan 0.000 0.481 167 C N -2.931 116.432 119.300 0.105 0.000 2.341 167 C HA 0.554 5.008 4.460 -0.010 0.000 0.372 167 C C 2.888 177.941 174.990 0.105 0.000 1.430 167 C CA 0.971 59.989 59.018 -0.001 0.000 2.316 167 C CB -0.438 27.066 27.740 -0.393 0.000 2.416 167 C HN 0.621 nan 8.230 nan 0.000 0.583 168 A N 0.403 123.225 122.820 0.004 0.000 1.975 168 A HA 0.390 4.704 4.320 -0.010 0.000 0.215 168 A C 2.279 179.964 177.584 0.168 0.000 1.170 168 A CA 1.614 53.653 52.037 0.004 0.000 0.656 168 A CB -0.818 17.944 19.000 -0.397 0.000 0.821 168 A HN 0.755 nan 8.150 nan 0.000 0.449 169 A N 0.750 123.685 122.820 0.192 0.000 1.873 169 A HA 0.030 4.344 4.320 -0.010 0.000 0.215 169 A C 0.196 177.912 177.584 0.220 0.000 1.186 169 A CA 1.670 53.898 52.037 0.318 0.000 0.616 169 A CB -1.617 17.544 19.000 0.268 0.000 0.823 169 A HN 0.415 nan 8.150 nan 0.000 0.442 170 P HA -0.140 nan 4.420 nan 0.000 0.216 170 P C -1.441 175.853 177.300 -0.011 0.000 1.153 170 P CA 1.988 65.183 63.100 0.160 0.000 0.858 170 P CB -1.010 30.885 31.700 0.325 0.000 0.789 171 P HA -0.162 nan 4.420 nan 0.000 0.216 171 P C 1.544 178.800 177.300 -0.073 0.000 1.153 171 P CA 1.310 64.185 63.100 -0.376 0.000 0.858 171 P CB -0.674 30.524 31.700 -0.837 0.000 0.789 172 L N -1.190 120.107 121.223 0.123 0.000 2.127 172 L HA -0.104 4.230 4.340 -0.010 0.000 0.211 172 L C 1.553 178.472 176.870 0.080 0.000 1.089 172 L CA 1.267 56.202 54.840 0.159 0.000 0.757 172 L CB -0.852 41.308 42.059 0.169 0.000 0.899 172 L HN -0.017 nan 8.230 nan 0.000 0.434 173 V N -3.626 116.330 119.914 0.070 0.000 2.804 173 V HA 0.711 4.825 4.120 -0.010 0.000 0.360 173 V C 0.757 176.884 176.094 0.057 0.000 1.282 173 V CA 0.144 62.478 62.300 0.057 0.000 1.274 173 V CB 0.009 31.867 31.823 0.057 0.000 1.415 173 V HN 0.416 nan 8.190 nan 0.000 0.610 174 G N -0.505 108.327 108.800 0.053 0.000 2.307 174 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.210 174 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.210 174 G C -0.323 174.649 174.900 0.120 0.000 1.005 174 G CA -0.013 45.125 45.100 0.064 0.000 0.634 174 G HN 0.724 nan 8.290 nan 0.000 0.496 175 W N 2.473 123.684 121.300 -0.147 0.000 2.316 175 W HA 0.681 5.335 4.660 -0.011 0.000 0.308 175 W C 0.896 177.119 176.519 -0.494 0.000 1.106 175 W CA 0.004 57.216 57.345 -0.222 0.000 1.262 175 W CB 0.675 30.039 29.460 -0.160 0.000 1.233 175 W HN 1.004 nan 8.180 nan 0.000 0.447 176 S N 2.826 118.343 115.700 -0.305 0.000 3.245 176 S HA -0.232 4.232 4.470 -0.010 0.000 0.631 176 S C -0.158 174.236 174.600 -0.344 0.000 2.821 176 S CA 1.745 59.665 58.200 -0.467 0.000 3.266 176 S CB -0.700 61.884 63.200 -1.027 0.000 0.314 176 S HN 1.035 nan 8.310 nan 0.000 1.621 177 R N -0.830 119.412 120.500 -0.431 0.000 2.774 177 R HA 0.498 4.832 4.340 -0.010 0.000 0.279 177 R C -2.087 173.979 176.300 -0.389 0.000 1.022 177 R CA -0.935 54.970 56.100 -0.325 0.000 0.855 177 R CB -0.066 30.116 30.300 -0.198 0.000 1.279 177 R HN 0.580 nan 8.270 nan 0.000 0.485 178 Y N 1.089 121.359 120.300 -0.050 0.000 2.387 178 Y HA 0.715 5.258 4.550 -0.011 0.000 0.336 178 Y C 0.581 176.489 175.900 0.012 0.000 1.067 178 Y CA -0.538 57.559 58.100 -0.004 0.000 1.114 178 Y CB 1.782 40.261 38.460 0.033 0.000 1.208 178 Y HN 0.605 nan 8.280 nan 0.000 0.458 179 I N -0.249 120.436 120.570 0.192 0.000 3.004 179 I HA 0.636 4.800 4.170 -0.010 0.000 0.305 179 I C -3.216 172.978 176.117 0.130 0.000 1.312 179 I CA -3.044 58.350 61.300 0.157 0.000 0.992 179 I CB 2.575 40.638 38.000 0.104 0.000 1.282 179 I HN 0.225 nan 8.210 nan 0.000 0.449 180 P HA 0.105 nan 4.420 nan 0.000 0.266 180 P C -1.213 176.185 177.300 0.164 0.000 1.195 180 P CA 0.241 63.358 63.100 0.029 0.000 0.768 180 P CB 0.446 32.099 31.700 -0.078 0.000 0.838 181 E N 1.522 121.833 120.200 0.185 0.000 2.334 181 E HA 0.499 4.842 4.350 -0.010 0.000 0.256 181 E C 0.815 177.485 176.600 0.117 0.000 0.958 181 E CA -0.719 55.810 56.400 0.216 0.000 0.821 181 E CB 0.612 30.468 29.700 0.260 0.000 1.269 181 E HN 0.465 nan 8.360 nan 0.000 0.413 182 G N 1.525 110.355 108.800 0.050 0.000 2.684 182 G HA2 -0.408 3.546 3.960 -0.010 0.000 0.358 182 G HA3 -0.408 3.546 3.960 -0.010 0.000 0.358 182 G C 0.993 175.900 174.900 0.011 0.000 1.164 182 G CA 1.558 46.670 45.100 0.019 0.000 0.935 182 G HN 0.636 nan 8.290 nan 0.000 0.574 183 M N 1.054 120.632 119.600 -0.037 0.000 2.628 183 M HA 0.134 4.608 4.480 -0.010 0.000 0.232 183 M C 1.092 177.436 176.300 0.073 0.000 1.128 183 M CA 1.442 56.696 55.300 -0.077 0.000 1.040 183 M CB 0.106 32.491 32.600 -0.359 0.000 1.608 183 M HN 0.543 nan 8.290 nan 0.000 0.507 184 Q N -2.334 117.517 119.800 0.085 0.000 2.424 184 Q HA -0.213 4.121 4.340 -0.010 0.000 0.234 184 Q C 1.097 177.220 176.000 0.206 0.000 0.748 184 Q CA 1.207 57.072 55.803 0.102 0.000 1.286 184 Q CB -2.934 25.821 28.738 0.028 0.000 1.494 184 Q HN 0.668 nan 8.270 nan 0.000 0.683 185 C N 0.131 119.578 119.300 0.246 0.000 2.590 185 C HA 0.189 4.643 4.460 -0.010 0.000 0.272 185 C C 1.512 176.784 174.990 0.470 0.000 1.338 185 C CA 0.618 59.838 59.018 0.337 0.000 1.746 185 C CB -0.083 27.822 27.740 0.275 0.000 2.020 185 C HN 0.637 nan 8.230 nan 0.000 0.531 186 S N -1.095 114.810 115.700 0.342 0.000 2.600 186 S HA 0.674 5.138 4.470 -0.010 0.000 0.300 186 S C -0.974 173.744 174.600 0.196 0.000 1.087 186 S CA -0.552 57.859 58.200 0.353 0.000 0.965 186 S CB 1.064 64.450 63.200 0.310 0.000 1.089 186 S HN 0.341 nan 8.310 nan 0.000 0.496 187 c N 1.295 119.981 118.600 0.144 0.000 2.376 187 c HA 0.998 5.561 4.570 -0.010 0.000 0.335 187 c C 0.937 175.161 174.090 0.224 0.000 1.229 187 c CA 0.093 56.463 56.329 0.069 0.000 1.867 187 c CB 0.562 42.994 42.510 -0.130 0.000 2.319 187 c HN 1.213 nan 8.230 nan 0.000 0.515 188 G N 1.529 110.522 108.800 0.322 0.000 2.721 188 G HA2 0.606 4.560 3.960 -0.010 0.000 0.296 188 G HA3 0.606 4.560 3.960 -0.010 0.000 0.296 188 G C -0.949 174.211 174.900 0.434 0.000 1.383 188 G CA -0.667 44.695 45.100 0.436 0.000 0.788 188 G HN 0.695 nan 8.290 nan 0.000 0.500 189 I N 0.612 121.385 120.570 0.339 0.000 2.813 189 I HA 0.025 4.189 4.170 -0.010 0.000 0.287 189 I C -0.192 176.001 176.117 0.126 0.000 1.196 189 I CA 0.188 61.543 61.300 0.093 0.000 1.421 189 I CB 0.943 39.032 38.000 0.148 0.000 1.365 189 I HN 0.389 nan 8.210 nan 0.000 0.591 190 D N 5.936 126.260 120.400 -0.126 0.000 2.456 190 D HA 0.098 4.731 4.640 -0.010 0.000 0.219 190 D C -0.221 175.898 176.300 -0.301 0.000 1.126 190 D CA -0.278 53.462 54.000 -0.433 0.000 0.890 190 D CB 0.202 40.725 40.800 -0.461 0.000 1.025 190 D HN 0.362 nan 8.370 nan 0.000 0.511 191 Y N 2.147 122.292 120.300 -0.259 0.000 2.720 191 Y HA 0.307 4.851 4.550 -0.010 0.000 0.268 191 Y C -0.823 175.109 175.900 0.053 0.000 1.142 191 Y CA -1.038 57.066 58.100 0.008 0.000 1.193 191 Y CB -0.609 37.965 38.460 0.190 0.000 1.176 191 Y HN 0.211 nan 8.280 nan 0.000 0.542 192 Y N -1.827 118.292 120.300 -0.302 0.000 2.779 192 Y HA 0.717 5.260 4.550 -0.011 0.000 0.271 192 Y C -0.926 174.760 175.900 -0.356 0.000 0.940 192 Y CA -1.257 56.632 58.100 -0.353 0.000 1.112 192 Y CB 0.106 38.231 38.460 -0.559 0.000 1.200 192 Y HN -0.001 nan 8.280 nan 0.000 0.643 193 T N 1.864 116.230 114.554 -0.314 0.000 3.798 193 T HA 0.222 4.565 4.350 -0.010 0.000 0.339 193 T C -3.010 171.616 174.700 -0.124 0.000 0.967 193 T CA -1.091 60.854 62.100 -0.258 0.000 1.046 193 T CB 2.047 70.723 68.868 -0.320 0.000 1.092 193 T HN -0.080 nan 8.240 nan 0.000 0.465 194 P HA 0.012 nan 4.420 nan 0.000 0.262 194 P C 0.066 177.355 177.300 -0.017 0.000 1.647 194 P CA -0.102 62.958 63.100 -0.066 0.000 0.865 194 P CB -0.661 30.985 31.700 -0.089 0.000 1.834 195 H N 1.791 120.805 119.070 -0.094 0.000 3.253 195 H HA -0.011 4.538 4.556 -0.010 0.000 0.250 195 H C 0.828 176.134 175.328 -0.037 0.000 1.051 195 H CA 0.702 56.709 56.048 -0.068 0.000 1.458 195 H CB 0.385 30.096 29.762 -0.086 0.000 1.549 195 H HN 0.321 nan 8.280 nan 0.000 0.506 196 E N 3.258 123.320 120.200 -0.229 0.000 2.112 196 E HA -0.130 4.214 4.350 -0.010 0.000 0.190 196 E C 1.594 178.114 176.600 -0.133 0.000 0.979 196 E CA 0.505 56.825 56.400 -0.134 0.000 0.814 196 E CB 0.214 29.845 29.700 -0.115 0.000 0.762 196 E HN 0.731 nan 8.360 nan 0.000 0.460 197 E N 1.039 121.082 120.200 -0.261 0.000 2.510 197 E HA -0.136 4.208 4.350 -0.010 0.000 0.202 197 E C 1.130 177.721 176.600 -0.014 0.000 1.072 197 E CA 1.293 57.609 56.400 -0.140 0.000 0.883 197 E CB -0.271 29.333 29.700 -0.160 0.000 0.818 197 E HN 0.318 nan 8.360 nan 0.000 0.548 198 T N -3.403 111.180 114.554 0.049 0.000 3.130 198 T HA 0.120 4.463 4.350 -0.010 0.000 0.288 198 T C 0.000 174.825 174.700 0.208 0.000 0.936 198 T CA -0.086 62.104 62.100 0.149 0.000 0.897 198 T CB -0.166 68.826 68.868 0.208 0.000 1.178 198 T HN 0.037 nan 8.240 nan 0.000 0.543 199 N N 2.183 120.980 118.700 0.162 0.000 2.758 199 N HA -0.146 4.587 4.740 -0.010 0.000 0.248 199 N C 0.236 175.905 175.510 0.265 0.000 1.076 199 N CA 0.706 53.892 53.050 0.226 0.000 0.696 199 N CB -2.183 36.494 38.487 0.317 0.000 0.979 199 N HN 0.403 nan 8.380 nan 0.000 0.550 200 N N 0.400 119.190 118.700 0.150 0.000 2.247 200 N HA -0.200 4.534 4.740 -0.010 0.000 0.189 200 N C 1.611 177.226 175.510 0.175 0.000 1.009 200 N CA 1.616 54.731 53.050 0.109 0.000 0.872 200 N CB -0.003 38.503 38.487 0.031 0.000 0.980 200 N HN 0.761 nan 8.380 nan 0.000 0.436 201 E N 0.389 120.687 120.200 0.162 0.000 2.008 201 E HA -0.132 4.211 4.350 -0.010 0.000 0.191 201 E C 1.839 178.624 176.600 0.309 0.000 0.986 201 E CA 1.613 58.126 56.400 0.187 0.000 0.807 201 E CB -0.085 29.656 29.700 0.068 0.000 0.766 201 E HN 0.397 nan 8.360 nan 0.000 0.450 202 S N 0.011 115.915 115.700 0.339 0.000 2.402 202 S HA -0.228 4.236 4.470 -0.010 0.000 0.233 202 S C 1.921 176.798 174.600 0.461 0.000 1.030 202 S CA 1.209 59.662 58.200 0.421 0.000 1.003 202 S CB -0.693 62.791 63.200 0.474 0.000 0.813 202 S HN 0.426 nan 8.310 nan 0.000 0.477 203 F N 2.309 122.363 119.950 0.174 0.000 2.163 203 F HA 0.060 4.580 4.527 -0.010 0.000 0.297 203 F C 2.294 178.102 175.800 0.012 0.000 1.094 203 F CA 1.027 58.871 58.000 -0.261 0.000 1.290 203 F CB -0.378 38.164 39.000 -0.762 0.000 1.017 203 F HN 0.058 nan 8.300 nan 0.000 0.483 204 V N 0.769 120.792 119.914 0.182 0.000 2.490 204 V HA -0.296 3.817 4.120 -0.010 0.000 0.250 204 V C 2.348 178.515 176.094 0.122 0.000 1.061 204 V CA 1.834 64.229 62.300 0.158 0.000 1.064 204 V CB -0.590 31.407 31.823 0.289 0.000 0.670 204 V HN 0.349 nan 8.190 nan 0.000 0.461 205 I N -0.928 119.737 120.570 0.158 0.000 2.233 205 I HA -0.240 3.923 4.170 -0.010 0.000 0.243 205 I C 2.458 178.672 176.117 0.162 0.000 1.093 205 I CA 1.900 63.278 61.300 0.129 0.000 1.380 205 I CB -0.534 37.549 38.000 0.138 0.000 1.067 205 I HN 0.377 nan 8.210 nan 0.000 0.413 206 Y N 1.562 121.867 120.300 0.009 0.000 2.114 206 Y HA -0.317 4.226 4.550 -0.011 0.000 0.282 206 Y C 2.659 178.502 175.900 -0.096 0.000 1.165 206 Y CA 1.801 59.872 58.100 -0.048 0.000 1.148 206 Y CB -0.233 38.138 38.460 -0.148 0.000 0.972 206 Y HN 0.004 nan 8.280 nan 0.000 0.504 207 M N -1.115 118.265 119.600 -0.366 0.000 2.086 207 M HA -0.211 4.262 4.480 -0.010 0.000 0.261 207 M C 2.239 178.482 176.300 -0.096 0.000 1.067 207 M CA 1.788 56.887 55.300 -0.334 0.000 1.116 207 M CB -1.127 31.276 32.600 -0.328 0.000 1.348 207 M HN 0.479 nan 8.290 nan 0.000 0.407 208 F N 0.653 120.533 119.950 -0.116 0.000 2.051 208 F HA -0.211 4.310 4.527 -0.010 0.000 0.296 208 F C 2.217 178.035 175.800 0.029 0.000 1.122 208 F CA 1.669 59.667 58.000 -0.004 0.000 1.201 208 F CB -0.505 38.497 39.000 0.004 0.000 0.978 208 F HN -0.176 nan 8.300 nan 0.000 0.472 209 V N -0.544 119.434 119.914 0.107 0.000 2.237 209 V HA -0.279 3.835 4.120 -0.010 0.000 0.245 209 V C 2.257 178.248 176.094 -0.171 0.000 1.046 209 V CA 1.852 64.146 62.300 -0.011 0.000 1.007 209 V CB -0.676 31.186 31.823 0.066 0.000 0.638 209 V HN 0.266 nan 8.190 nan 0.000 0.445 210 V N -0.723 119.016 119.914 -0.291 0.000 2.649 210 V HA -0.097 4.016 4.120 -0.010 0.000 0.248 210 V C 1.845 177.655 176.094 -0.473 0.000 1.054 210 V CA 1.433 63.479 62.300 -0.424 0.000 1.073 210 V CB -0.674 30.736 31.823 -0.688 0.000 0.699 210 V HN 0.647 nan 8.190 nan 0.000 0.463 211 H N -2.807 116.105 119.070 -0.264 0.000 2.542 211 H HA 0.231 4.780 4.556 -0.010 0.000 0.283 211 H C 1.279 176.403 175.328 -0.339 0.000 1.059 211 H CA 0.306 56.214 56.048 -0.234 0.000 1.162 211 H CB 0.936 30.568 29.762 -0.217 0.000 1.539 211 H HN 0.506 nan 8.280 nan 0.000 0.543 212 F N 0.126 119.840 119.950 -0.394 0.000 2.102 212 F HA 0.108 4.629 4.527 -0.010 0.000 0.254 212 F C 1.619 177.202 175.800 -0.362 0.000 0.975 212 F CA -0.098 57.649 58.000 -0.421 0.000 1.176 212 F CB -0.276 38.445 39.000 -0.465 0.000 1.358 212 F HN -0.196 nan 8.300 nan 0.000 0.728 213 I N 1.807 122.038 120.570 -0.564 0.000 2.099 213 I HA -0.289 3.874 4.170 -0.010 0.000 0.239 213 I C 2.475 178.339 176.117 -0.421 0.000 1.066 213 I CA 1.817 62.790 61.300 -0.545 0.000 1.324 213 I CB -1.297 36.509 38.000 -0.324 0.000 1.037 213 I HN 0.259 nan 8.210 nan 0.000 0.401 214 I N 0.935 121.318 120.570 -0.312 0.000 2.069 214 I HA -0.262 3.902 4.170 -0.010 0.000 0.237 214 I C -0.234 175.691 176.117 -0.321 0.000 1.053 214 I CA 1.977 63.131 61.300 -0.243 0.000 1.311 214 I CB -1.920 36.001 38.000 -0.131 0.000 1.030 214 I HN 0.129 nan 8.210 nan 0.000 0.398 215 P HA -0.243 nan 4.420 nan 0.000 0.218 215 P C 1.955 178.932 177.300 -0.538 0.000 1.154 215 P CA 1.703 64.440 63.100 -0.605 0.000 0.872 215 P CB -0.078 31.163 31.700 -0.765 0.000 0.790 216 L N -1.501 119.422 121.223 -0.499 0.000 2.056 216 L HA -0.150 4.183 4.340 -0.010 0.000 0.207 216 L C 2.280 179.023 176.870 -0.213 0.000 1.078 216 L CA 1.559 56.163 54.840 -0.394 0.000 0.749 216 L CB -0.560 41.218 42.059 -0.469 0.000 0.901 216 L HN -0.120 nan 8.230 nan 0.000 0.433 217 I N -1.133 119.291 120.570 -0.244 0.000 2.142 217 I HA -0.295 3.869 4.170 -0.010 0.000 0.240 217 I C 2.451 178.508 176.117 -0.100 0.000 1.078 217 I CA 1.323 62.532 61.300 -0.152 0.000 1.343 217 I CB -0.343 37.550 38.000 -0.178 0.000 1.046 217 I HN 0.075 nan 8.210 nan 0.000 0.405 218 V N 1.300 121.106 119.914 -0.180 0.000 2.252 218 V HA -0.339 3.775 4.120 -0.010 0.000 0.249 218 V C 2.338 178.337 176.094 -0.159 0.000 1.056 218 V CA 2.151 64.342 62.300 -0.181 0.000 1.022 218 V CB -0.476 31.235 31.823 -0.187 0.000 0.641 218 V HN 0.325 nan 8.190 nan 0.000 0.445 219 I N -1.224 119.204 120.570 -0.237 0.000 2.091 219 I HA -0.320 3.844 4.170 -0.010 0.000 0.239 219 I C 2.355 178.400 176.117 -0.120 0.000 1.061 219 I CA 2.150 63.295 61.300 -0.258 0.000 1.317 219 I CB -0.456 37.298 38.000 -0.410 0.000 1.031 219 I HN 0.223 nan 8.210 nan 0.000 0.401 220 F N 0.222 120.092 119.950 -0.133 0.000 2.095 220 F HA -0.305 4.216 4.527 -0.010 0.000 0.298 220 F C 2.360 178.133 175.800 -0.045 0.000 1.104 220 F CA 2.117 60.084 58.000 -0.055 0.000 1.232 220 F CB -0.642 38.317 39.000 -0.068 0.000 0.987 220 F HN 0.002 nan 8.300 nan 0.000 0.475 221 F N -0.170 119.761 119.950 -0.031 0.000 2.075 221 F HA -0.274 4.247 4.527 -0.011 0.000 0.297 221 F C 2.437 178.057 175.800 -0.300 0.000 1.113 221 F CA 1.710 59.614 58.000 -0.161 0.000 1.218 221 F CB -0.857 38.011 39.000 -0.221 0.000 0.984 221 F HN -0.026 nan 8.300 nan 0.000 0.472 222 C N -0.119 119.082 119.300 -0.166 0.000 2.436 222 C HA -0.199 4.254 4.460 -0.010 0.000 0.277 222 C C 2.601 177.397 174.990 -0.323 0.000 1.241 222 C CA 1.240 59.977 59.018 -0.469 0.000 1.721 222 C CB -1.634 25.833 27.740 -0.455 0.000 2.043 222 C HN 0.586 nan 8.230 nan 0.000 0.472 223 Y N 0.937 121.140 120.300 -0.163 0.000 2.293 223 Y HA -0.043 4.501 4.550 -0.011 0.000 0.291 223 Y C 2.655 178.468 175.900 -0.146 0.000 1.137 223 Y CA 0.815 58.829 58.100 -0.143 0.000 1.202 223 Y CB -0.656 37.690 38.460 -0.191 0.000 0.990 223 Y HN 0.420 nan 8.280 nan 0.000 0.537 224 G N 0.022 108.796 108.800 -0.043 0.000 2.514 224 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.217 224 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.217 224 G C 1.452 176.305 174.900 -0.080 0.000 1.198 224 G CA 1.013 46.071 45.100 -0.070 0.000 0.780 224 G HN 0.243 nan 8.290 nan 0.000 0.565 225 Q N 0.196 119.859 119.800 -0.229 0.000 2.045 225 Q HA -0.108 4.225 4.340 -0.010 0.000 0.206 225 Q C 2.659 178.718 176.000 0.098 0.000 0.991 225 Q CA 1.240 56.978 55.803 -0.109 0.000 0.851 225 Q CB -1.008 27.598 28.738 -0.221 0.000 0.911 225 Q HN 0.535 nan 8.270 nan 0.000 0.418 226 L N 0.500 121.785 121.223 0.102 0.000 2.043 226 L HA -0.205 4.129 4.340 -0.010 0.000 0.212 226 L C 2.290 179.218 176.870 0.096 0.000 1.075 226 L CA 1.125 56.043 54.840 0.130 0.000 0.752 226 L CB -0.170 41.994 42.059 0.175 0.000 0.891 226 L HN 0.016 nan 8.230 nan 0.000 0.432 227 V N -0.644 119.324 119.914 0.090 0.000 2.427 227 V HA -0.285 3.828 4.120 -0.010 0.000 0.248 227 V C 2.098 178.238 176.094 0.077 0.000 1.051 227 V CA 1.822 64.156 62.300 0.056 0.000 1.048 227 V CB -0.647 31.195 31.823 0.032 0.000 0.666 227 V HN 0.484 nan 8.190 nan 0.000 0.456 228 F N 1.523 121.452 119.950 -0.036 0.000 2.010 228 F HA -0.243 4.277 4.527 -0.011 0.000 0.296 228 F C 2.579 178.362 175.800 -0.028 0.000 1.146 228 F CA 2.525 60.502 58.000 -0.037 0.000 1.181 228 F CB -0.956 38.011 39.000 -0.055 0.000 0.965 228 F HN 0.084 nan 8.300 nan 0.000 0.480 229 T N 0.258 114.840 114.554 0.046 0.000 2.684 229 T HA -0.265 4.078 4.350 -0.010 0.000 0.267 229 T C 2.088 176.718 174.700 -0.117 0.000 1.032 229 T CA 1.995 64.061 62.100 -0.056 0.000 1.155 229 T CB -0.829 68.065 68.868 0.043 0.000 0.857 229 T HN 0.171 nan 8.240 nan 0.000 0.457 230 V N 0.820 120.692 119.914 -0.070 0.000 2.323 230 V HA -0.109 4.005 4.120 -0.010 0.000 0.244 230 V C 2.380 178.412 176.094 -0.103 0.000 1.041 230 V CA 1.598 63.857 62.300 -0.068 0.000 1.025 230 V CB -0.365 31.438 31.823 -0.033 0.000 0.656 230 V HN 0.477 nan 8.190 nan 0.000 0.451 231 K N -0.297 120.027 120.400 -0.127 0.000 2.211 231 K HA -0.184 4.130 4.320 -0.010 0.000 0.203 231 K C 2.128 178.609 176.600 -0.198 0.000 1.050 231 K CA 1.305 57.510 56.287 -0.137 0.000 0.945 231 K CB -0.057 32.375 32.500 -0.112 0.000 0.732 231 K HN 0.527 nan 8.250 nan 0.000 0.451 232 E N 0.758 120.769 120.200 -0.315 0.000 2.107 232 E HA -0.127 4.217 4.350 -0.010 0.000 0.191 232 E C 1.911 178.392 176.600 -0.198 0.000 0.982 232 E CA 0.783 56.973 56.400 -0.349 0.000 0.809 232 E CB 0.064 29.418 29.700 -0.576 0.000 0.756 232 E HN 0.296 nan 8.360 nan 0.000 0.459 233 A N 1.307 124.033 122.820 -0.156 0.000 1.873 233 A HA -0.033 4.281 4.320 -0.010 0.000 0.215 233 A C 2.403 179.938 177.584 -0.080 0.000 1.186 233 A CA 1.586 53.564 52.037 -0.099 0.000 0.616 233 A CB -0.792 18.162 19.000 -0.077 0.000 0.823 233 A HN 0.385 nan 8.150 nan 0.000 0.442 234 A N 0.152 122.924 122.820 -0.080 0.000 1.865 234 A HA 0.066 4.379 4.320 -0.010 0.000 0.217 234 A C 2.523 180.071 177.584 -0.061 0.000 1.191 234 A CA 2.463 54.462 52.037 -0.062 0.000 0.623 234 A CB -1.250 17.714 19.000 -0.059 0.000 0.826 234 A HN 1.238 nan 8.150 nan 0.000 0.444 235 A N -1.377 121.398 122.820 -0.075 0.000 2.042 235 A HA -0.250 4.064 4.320 -0.010 0.000 0.222 235 A C 2.034 179.586 177.584 -0.055 0.000 1.167 235 A CA 2.217 54.215 52.037 -0.065 0.000 0.649 235 A CB -0.411 18.540 19.000 -0.081 0.000 0.809 235 A HN 0.574 nan 8.150 nan 0.000 0.457 236 Q N -0.860 118.905 119.800 -0.059 0.000 2.360 236 Q HA 0.123 4.457 4.340 -0.010 0.000 0.202 236 Q C 0.363 176.341 176.000 -0.037 0.000 0.915 236 Q CA 0.442 56.217 55.803 -0.047 0.000 0.943 236 Q CB 0.193 28.901 28.738 -0.050 0.000 1.064 236 Q HN 0.707 nan 8.270 nan 0.000 0.511 237 Q N -0.541 119.237 119.800 -0.037 0.000 2.632 237 Q HA 0.139 4.473 4.340 -0.010 0.000 0.352 237 Q C -0.123 175.860 176.000 -0.028 0.000 0.821 237 Q CA -0.059 55.726 55.803 -0.030 0.000 1.060 237 Q CB 0.928 29.648 28.738 -0.029 0.000 1.429 237 Q HN 0.381 nan 8.270 nan 0.000 0.391 238 Q N 0.646 120.430 119.800 -0.027 0.000 2.437 238 Q HA -0.147 4.186 4.340 -0.010 0.000 0.210 238 Q C 1.565 177.553 176.000 -0.020 0.000 0.972 238 Q CA 0.888 56.676 55.803 -0.025 0.000 0.903 238 Q CB 0.298 29.022 28.738 -0.024 0.000 0.967 238 Q HN 0.432 nan 8.270 nan 0.000 0.486 239 E N 0.651 120.840 120.200 -0.018 0.000 2.427 239 E HA -0.065 4.278 4.350 -0.010 0.000 0.196 239 E C 0.397 176.988 176.600 -0.015 0.000 1.028 239 E CA 0.399 56.790 56.400 -0.015 0.000 0.864 239 E CB 0.132 29.824 29.700 -0.014 0.000 0.813 239 E HN -0.041 nan 8.360 nan 0.000 0.514 240 S N 0.303 115.993 115.700 -0.017 0.000 2.592 240 S HA 0.518 4.981 4.470 -0.010 0.000 0.305 240 S C 1.012 175.603 174.600 -0.016 0.000 1.118 240 S CA 0.123 58.314 58.200 -0.016 0.000 1.075 240 S CB 0.587 63.777 63.200 -0.017 0.000 1.107 240 S HN 0.321 nan 8.310 nan 0.000 0.503 241 A N 4.075 126.887 122.820 -0.014 0.000 1.940 241 A HA -0.174 4.140 4.320 -0.010 0.000 0.221 241 A C 2.481 180.056 177.584 -0.014 0.000 1.190 241 A CA 2.708 54.737 52.037 -0.013 0.000 0.647 241 A CB -1.846 17.148 19.000 -0.011 0.000 0.821 241 A HN 0.987 nan 8.150 nan 0.000 0.457 242 T N -2.827 111.719 114.554 -0.013 0.000 2.708 242 T HA -0.164 4.180 4.350 -0.010 0.000 0.266 242 T C 1.835 176.526 174.700 -0.016 0.000 1.037 242 T CA 2.419 64.511 62.100 -0.013 0.000 1.146 242 T CB -1.177 67.684 68.868 -0.011 0.000 0.865 242 T HN 0.390 nan 8.240 nan 0.000 0.435 243 T N 2.111 116.654 114.554 -0.018 0.000 2.699 243 T HA -0.143 4.200 4.350 -0.010 0.000 0.268 243 T C 2.199 176.884 174.700 -0.025 0.000 1.036 243 T CA 1.555 63.641 62.100 -0.022 0.000 1.147 243 T CB -0.438 68.415 68.868 -0.025 0.000 0.862 243 T HN 0.381 nan 8.240 nan 0.000 0.446 244 Q N 0.986 120.772 119.800 -0.025 0.000 2.135 244 Q HA -0.062 4.271 4.340 -0.010 0.000 0.204 244 Q C 2.232 178.217 176.000 -0.025 0.000 0.981 244 Q CA 1.457 57.244 55.803 -0.026 0.000 0.856 244 Q CB -0.418 28.305 28.738 -0.024 0.000 0.902 244 Q HN 0.523 nan 8.270 nan 0.000 0.425 245 K N 0.435 120.822 120.400 -0.022 0.000 2.025 245 K HA -0.051 4.263 4.320 -0.010 0.000 0.207 245 K C 2.042 178.628 176.600 -0.023 0.000 1.049 245 K CA 1.179 57.453 56.287 -0.021 0.000 0.933 245 K CB -0.204 32.286 32.500 -0.017 0.000 0.714 245 K HN 0.138 nan 8.250 nan 0.000 0.438 246 A N 1.528 124.335 122.820 -0.022 0.000 1.948 246 A HA -0.244 4.070 4.320 -0.010 0.000 0.220 246 A C 2.136 179.703 177.584 -0.029 0.000 1.177 246 A CA 1.969 53.992 52.037 -0.023 0.000 0.636 246 A CB -0.690 18.299 19.000 -0.020 0.000 0.815 246 A HN 0.538 nan 8.150 nan 0.000 0.449 247 E N 0.208 120.389 120.200 -0.031 0.000 2.047 247 E HA -0.228 4.116 4.350 -0.010 0.000 0.191 247 E C 1.951 178.528 176.600 -0.038 0.000 0.987 247 E CA 1.727 58.106 56.400 -0.036 0.000 0.799 247 E CB -0.221 29.455 29.700 -0.041 0.000 0.752 247 E HN 0.462 nan 8.360 nan 0.000 0.449 248 K N 1.093 121.472 120.400 -0.035 0.000 1.991 248 K HA -0.186 4.127 4.320 -0.010 0.000 0.212 248 K C 2.189 178.764 176.600 -0.042 0.000 1.049 248 K CA 1.925 58.191 56.287 -0.036 0.000 0.932 248 K CB -0.366 32.116 32.500 -0.030 0.000 0.717 248 K HN 0.195 nan 8.250 nan 0.000 0.441 249 E N -0.190 119.986 120.200 -0.040 0.000 2.049 249 E HA -0.225 4.119 4.350 -0.010 0.000 0.198 249 E C 1.824 178.387 176.600 -0.061 0.000 1.007 249 E CA 1.825 58.197 56.400 -0.046 0.000 0.809 249 E CB -0.049 29.628 29.700 -0.037 0.000 0.749 249 E HN 0.076 nan 8.360 nan 0.000 0.450 250 V N 0.799 120.680 119.914 -0.056 0.000 2.282 250 V HA -0.315 3.799 4.120 -0.010 0.000 0.249 250 V C 2.412 178.452 176.094 -0.091 0.000 1.057 250 V CA 2.319 64.579 62.300 -0.067 0.000 1.032 250 V CB -0.870 30.928 31.823 -0.043 0.000 0.645 250 V HN 0.449 nan 8.190 nan 0.000 0.447 251 T N -0.569 113.940 114.554 -0.074 0.000 2.674 251 T HA -0.257 4.087 4.350 -0.010 0.000 0.265 251 T C 2.018 176.656 174.700 -0.103 0.000 1.039 251 T CA 1.810 63.861 62.100 -0.081 0.000 1.150 251 T CB -0.326 68.509 68.868 -0.055 0.000 0.864 251 T HN 0.361 nan 8.240 nan 0.000 0.427 252 R N 0.244 120.692 120.500 -0.087 0.000 2.113 252 R HA -0.134 4.199 4.340 -0.010 0.000 0.244 252 R C 2.509 178.732 176.300 -0.128 0.000 1.142 252 R CA 1.639 57.685 56.100 -0.090 0.000 0.953 252 R CB -0.271 29.986 30.300 -0.070 0.000 0.860 252 R HN 0.258 nan 8.270 nan 0.000 0.438 253 M N -0.156 119.355 119.600 -0.148 0.000 2.086 253 M HA -0.154 4.320 4.480 -0.010 0.000 0.261 253 M C 2.351 178.469 176.300 -0.302 0.000 1.067 253 M CA 1.344 56.520 55.300 -0.208 0.000 1.116 253 M CB -0.732 31.749 32.600 -0.198 0.000 1.348 253 M HN 0.086 nan 8.290 nan 0.000 0.407 254 V N 0.603 120.320 119.914 -0.330 0.000 2.324 254 V HA -0.294 3.820 4.120 -0.010 0.000 0.250 254 V C 2.432 178.302 176.094 -0.374 0.000 1.060 254 V CA 1.648 63.654 62.300 -0.490 0.000 1.042 254 V CB -0.648 30.938 31.823 -0.394 0.000 0.650 254 V HN 0.383 nan 8.190 nan 0.000 0.450 255 I N -0.449 119.977 120.570 -0.239 0.000 2.142 255 I HA -0.272 3.892 4.170 -0.010 0.000 0.240 255 I C 2.353 178.379 176.117 -0.152 0.000 1.078 255 I CA 1.966 63.163 61.300 -0.171 0.000 1.343 255 I CB -0.366 37.568 38.000 -0.111 0.000 1.046 255 I HN 0.231 nan 8.210 nan 0.000 0.405 256 I N 0.189 120.667 120.570 -0.153 0.000 2.194 256 I HA -0.378 3.785 4.170 -0.010 0.000 0.246 256 I C 2.629 178.663 176.117 -0.139 0.000 1.093 256 I CA 1.773 62.992 61.300 -0.134 0.000 1.355 256 I CB -0.287 37.626 38.000 -0.145 0.000 1.046 256 I HN 0.279 nan 8.210 nan 0.000 0.413 257 M N -0.454 119.009 119.600 -0.228 0.000 2.132 257 M HA -0.160 4.314 4.480 -0.010 0.000 0.263 257 M C 2.301 178.589 176.300 -0.021 0.000 1.065 257 M CA 1.469 56.657 55.300 -0.187 0.000 1.122 257 M CB -0.209 32.145 32.600 -0.410 0.000 1.365 257 M HN 0.069 nan 8.290 nan 0.000 0.411 258 V N 0.400 120.238 119.914 -0.127 0.000 2.283 258 V HA -0.233 3.881 4.120 -0.010 0.000 0.243 258 V C 2.193 178.334 176.094 0.080 0.000 1.039 258 V CA 1.588 63.841 62.300 -0.079 0.000 1.016 258 V CB -0.497 31.114 31.823 -0.353 0.000 0.650 258 V HN 0.420 nan 8.190 nan 0.000 0.449 259 I N 0.649 121.231 120.570 0.020 0.000 2.185 259 I HA -0.351 3.813 4.170 -0.010 0.000 0.246 259 I C 2.645 178.799 176.117 0.062 0.000 1.088 259 I CA 1.794 63.121 61.300 0.045 0.000 1.347 259 I CB -0.575 37.420 38.000 -0.008 0.000 1.041 259 I HN 0.345 nan 8.210 nan 0.000 0.415 260 A N 0.403 123.262 122.820 0.065 0.000 1.902 260 A HA -0.262 4.052 4.320 -0.010 0.000 0.217 260 A C 2.218 179.946 177.584 0.240 0.000 1.181 260 A CA 1.443 53.528 52.037 0.080 0.000 0.623 260 A CB -0.973 18.104 19.000 0.128 0.000 0.818 260 A HN 0.478 nan 8.150 nan 0.000 0.443 261 F N 0.341 120.409 119.950 0.196 0.000 2.216 261 F HA -0.071 4.450 4.527 -0.010 0.000 0.300 261 F C 1.786 177.769 175.800 0.304 0.000 1.085 261 F CA 1.318 59.489 58.000 0.284 0.000 1.326 261 F CB -0.059 39.073 39.000 0.221 0.000 1.027 261 F HN 0.133 nan 8.300 nan 0.000 0.497 262 L N -0.244 121.163 121.223 0.307 0.000 2.049 262 L HA -0.154 4.179 4.340 -0.010 0.000 0.203 262 L C 2.390 179.301 176.870 0.068 0.000 1.074 262 L CA 1.068 56.044 54.840 0.227 0.000 0.749 262 L CB -0.636 41.564 42.059 0.236 0.000 0.907 262 L HN 0.075 nan 8.230 nan 0.000 0.439 263 I N -0.523 120.051 120.570 0.007 0.000 2.623 263 I HA -0.369 3.794 4.170 -0.010 0.000 0.261 263 I C 2.563 178.626 176.117 -0.090 0.000 1.204 263 I CA 0.958 62.184 61.300 -0.124 0.000 1.444 263 I CB -0.239 37.692 38.000 -0.114 0.000 1.094 263 I HN 0.499 nan 8.210 nan 0.000 0.451 264 C N -1.053 118.249 119.300 0.003 0.000 2.558 264 C HA 0.022 4.475 4.460 -0.010 0.000 0.288 264 C C 2.105 176.890 174.990 -0.342 0.000 1.338 264 C CA -0.237 58.751 59.018 -0.050 0.000 1.760 264 C CB -0.733 27.025 27.740 0.031 0.000 2.159 264 C HN 0.653 nan 8.230 nan 0.000 0.518 265 W N -0.849 120.397 121.300 -0.091 0.000 2.904 265 W HA 0.328 4.982 4.660 -0.010 0.000 0.265 265 W C 1.950 178.426 176.519 -0.073 0.000 1.138 265 W CA -0.282 57.026 57.345 -0.062 0.000 1.455 265 W CB -0.398 28.973 29.460 -0.148 0.000 0.924 265 W HN 0.052 nan 8.180 nan 0.000 0.619 266 L N 1.917 123.257 121.223 0.194 0.000 1.971 266 L HA -0.138 4.196 4.340 -0.010 0.000 0.215 266 L C -0.665 176.179 176.870 -0.044 0.000 1.072 266 L CA 2.488 57.381 54.840 0.087 0.000 0.758 266 L CB -1.769 40.362 42.059 0.119 0.000 0.889 266 L HN -0.243 nan 8.230 nan 0.000 0.433 267 P HA -0.256 nan 4.420 nan 0.000 0.215 267 P C 1.450 178.707 177.300 -0.073 0.000 1.163 267 P CA 1.787 64.814 63.100 -0.123 0.000 0.894 267 P CB -0.243 31.341 31.700 -0.194 0.000 0.791 268 Y N -0.381 119.857 120.300 -0.104 0.000 2.114 268 Y HA -0.269 4.275 4.550 -0.010 0.000 0.282 268 Y C 2.488 178.313 175.900 -0.124 0.000 1.165 268 Y CA 1.503 59.539 58.100 -0.106 0.000 1.148 268 Y CB -0.630 37.773 38.460 -0.094 0.000 0.972 268 Y HN -0.099 nan 8.280 nan 0.000 0.504 269 A N -0.610 122.201 122.820 -0.015 0.000 2.014 269 A HA -0.021 4.293 4.320 -0.010 0.000 0.218 269 A C 2.388 180.031 177.584 0.098 0.000 1.163 269 A CA 1.335 53.309 52.037 -0.106 0.000 0.652 269 A CB -1.322 17.168 19.000 -0.849 0.000 0.808 269 A HN 0.513 nan 8.150 nan 0.000 0.449 270 G N -0.226 108.607 108.800 0.054 0.000 2.414 270 G HA2 -0.107 3.846 3.960 -0.010 0.000 0.215 270 G HA3 -0.107 3.846 3.960 -0.010 0.000 0.215 270 G C 1.521 176.559 174.900 0.230 0.000 1.188 270 G CA 1.217 46.387 45.100 0.117 0.000 0.783 270 G HN 0.261 nan 8.290 nan 0.000 0.537 271 V N 1.856 121.871 119.914 0.168 0.000 2.252 271 V HA -0.220 3.894 4.120 -0.010 0.000 0.249 271 V C 3.371 179.716 176.094 0.419 0.000 1.056 271 V CA 2.304 64.769 62.300 0.276 0.000 1.022 271 V CB -1.118 30.763 31.823 0.097 0.000 0.641 271 V HN 0.507 nan 8.190 nan 0.000 0.445 272 A N -0.438 122.572 122.820 0.317 0.000 1.859 272 A HA -0.311 4.002 4.320 -0.010 0.000 0.217 272 A C 2.171 179.965 177.584 0.350 0.000 1.198 272 A CA 2.413 54.652 52.037 0.336 0.000 0.629 272 A CB -0.964 18.119 19.000 0.139 0.000 0.830 272 A HN 0.562 nan 8.150 nan 0.000 0.446 273 F N -1.148 118.870 119.950 0.114 0.000 2.161 273 F HA -0.227 4.294 4.527 -0.011 0.000 0.300 273 F C 2.127 178.049 175.800 0.204 0.000 1.089 273 F CA 2.114 60.102 58.000 -0.020 0.000 1.282 273 F CB -0.311 38.594 39.000 -0.158 0.000 1.010 273 F HN 0.419 nan 8.300 nan 0.000 0.485 274 Y N 1.263 121.892 120.300 0.550 0.000 2.036 274 Y HA -0.298 4.246 4.550 -0.011 0.000 0.273 274 Y C 2.243 178.449 175.900 0.510 0.000 1.135 274 Y CA 2.181 60.616 58.100 0.558 0.000 1.106 274 Y CB -0.934 37.800 38.460 0.456 0.000 0.976 274 Y HN 0.087 nan 8.280 nan 0.000 0.483 275 I N -0.393 120.403 120.570 0.378 0.000 2.145 275 I HA -0.404 3.759 4.170 -0.010 0.000 0.244 275 I C 2.482 178.682 176.117 0.138 0.000 1.075 275 I CA 2.191 63.619 61.300 0.214 0.000 1.332 275 I CB -0.795 37.262 38.000 0.095 0.000 1.033 275 I HN 0.363 nan 8.210 nan 0.000 0.410 276 F N 1.422 121.362 119.950 -0.017 0.000 2.192 276 F HA -0.290 4.231 4.527 -0.010 0.000 0.301 276 F C 2.374 178.036 175.800 -0.230 0.000 1.079 276 F CA 1.964 59.882 58.000 -0.136 0.000 1.303 276 F CB -0.109 38.749 39.000 -0.236 0.000 1.024 276 F HN -0.032 nan 8.300 nan 0.000 0.494 277 T N -2.107 112.488 114.554 0.068 0.000 3.051 277 T HA -0.007 4.336 4.350 -0.010 0.000 0.255 277 T C -0.293 174.170 174.700 -0.395 0.000 1.085 277 T CA 0.574 62.590 62.100 -0.139 0.000 1.109 277 T CB -0.246 68.543 68.868 -0.133 0.000 0.921 277 T HN 0.214 nan 8.240 nan 0.000 0.488 278 H N 1.861 120.823 119.070 -0.181 0.000 2.539 278 H HA 0.328 4.878 4.556 -0.011 0.000 0.247 278 H C -0.395 174.912 175.328 -0.035 0.000 1.363 278 H CA -0.643 55.279 56.048 -0.209 0.000 1.371 278 H CB 0.281 29.700 29.762 -0.572 0.000 1.438 278 H HN -0.081 nan 8.280 nan 0.000 0.523 279 Q N 1.759 121.563 119.800 0.007 0.000 2.317 279 Q HA 0.048 4.382 4.340 -0.010 0.000 0.286 279 Q C 1.053 177.119 176.000 0.110 0.000 1.198 279 Q CA 0.651 56.467 55.803 0.022 0.000 0.973 279 Q CB -0.226 28.481 28.738 -0.051 0.000 1.207 279 Q HN 1.035 nan 8.270 nan 0.000 0.416 280 G N 3.168 112.115 108.800 0.245 0.000 2.366 280 G HA2 -0.280 3.673 3.960 -0.010 0.000 0.299 280 G HA3 -0.280 3.673 3.960 -0.010 0.000 0.299 280 G C -0.053 174.970 174.900 0.205 0.000 1.020 280 G CA 0.456 45.739 45.100 0.305 0.000 1.026 280 G HN 0.466 nan 8.290 nan 0.000 0.512 281 S N 0.979 116.716 115.700 0.063 0.000 2.523 281 S HA 0.384 4.848 4.470 -0.010 0.000 0.275 281 S C 0.533 174.834 174.600 -0.500 0.000 1.281 281 S CA -0.060 57.989 58.200 -0.252 0.000 1.050 281 S CB 1.003 63.981 63.200 -0.369 0.000 0.937 281 S HN 0.687 nan 8.310 nan 0.000 0.492 282 D N 1.834 122.089 120.400 -0.242 0.000 2.570 282 D HA -0.129 4.505 4.640 -0.010 0.000 0.243 282 D C -0.964 175.131 176.300 -0.342 0.000 1.171 282 D CA 0.328 54.255 54.000 -0.122 0.000 0.879 282 D CB -0.254 40.501 40.800 -0.075 0.000 1.143 282 D HN 0.244 nan 8.370 nan 0.000 0.511 283 F N 1.813 121.736 119.950 -0.045 0.000 2.308 283 F HA 0.395 4.916 4.527 -0.010 0.000 0.370 283 F C 1.605 177.398 175.800 -0.011 0.000 1.100 283 F CA -0.962 56.934 58.000 -0.173 0.000 1.108 283 F CB 1.252 40.219 39.000 -0.054 0.000 1.293 283 F HN 0.473 nan 8.300 nan 0.000 0.478 284 G N 4.823 113.671 108.800 0.079 0.000 2.241 284 G HA2 -0.047 3.907 3.960 -0.010 0.000 0.235 284 G HA3 -0.047 3.907 3.960 -0.010 0.000 0.235 284 G C -1.316 173.710 174.900 0.210 0.000 1.127 284 G CA -0.823 44.366 45.100 0.148 0.000 0.867 284 G HN 0.439 nan 8.290 nan 0.000 0.473 285 P HA -0.185 nan 4.420 nan 0.000 0.216 285 P C 2.102 179.424 177.300 0.036 0.000 1.150 285 P CA 1.645 64.791 63.100 0.075 0.000 0.843 285 P CB -0.024 31.686 31.700 0.016 0.000 0.787 286 I N -1.592 118.993 120.570 0.025 0.000 2.179 286 I HA -0.210 3.954 4.170 -0.010 0.000 0.242 286 I C 2.509 178.649 176.117 0.039 0.000 1.088 286 I CA 1.750 63.039 61.300 -0.018 0.000 1.357 286 I CB -2.312 35.667 38.000 -0.035 0.000 1.051 286 I HN -0.121 nan 8.210 nan 0.000 0.409 287 F N 1.787 121.719 119.950 -0.030 0.000 2.126 287 F HA -0.236 4.285 4.527 -0.010 0.000 0.299 287 F C 2.533 178.329 175.800 -0.007 0.000 1.096 287 F CA 2.190 60.187 58.000 -0.006 0.000 1.255 287 F CB -0.283 38.748 39.000 0.052 0.000 0.997 287 F HN 0.023 nan 8.300 nan 0.000 0.479 288 M N 0.751 120.474 119.600 0.205 0.000 2.267 288 M HA -0.155 4.319 4.480 -0.010 0.000 0.263 288 M C 1.423 177.635 176.300 -0.147 0.000 1.063 288 M CA 1.880 57.171 55.300 -0.015 0.000 1.090 288 M CB -0.615 31.975 32.600 -0.017 0.000 1.392 288 M HN 0.092 nan 8.290 nan 0.000 0.422 289 T N -0.061 114.422 114.554 -0.118 0.000 3.272 289 T HA 0.134 4.478 4.350 -0.010 0.000 0.250 289 T C 1.337 175.933 174.700 -0.173 0.000 1.082 289 T CA 0.058 62.088 62.100 -0.115 0.000 0.968 289 T CB -0.237 68.579 68.868 -0.086 0.000 1.015 289 T HN 0.209 nan 8.240 nan 0.000 0.563 290 I N 1.697 122.104 120.570 -0.272 0.000 2.628 290 I HA 0.093 4.257 4.170 -0.010 0.000 0.255 290 I C -0.627 175.374 176.117 -0.192 0.000 1.119 290 I CA -0.263 60.883 61.300 -0.258 0.000 1.448 290 I CB -2.179 35.636 38.000 -0.309 0.000 1.133 290 I HN 0.064 nan 8.210 nan 0.000 0.438 291 P HA -0.117 nan 4.420 nan 0.000 0.218 291 P C 1.502 178.328 177.300 -0.789 0.000 1.148 291 P CA 1.799 64.500 63.100 -0.664 0.000 0.822 291 P CB 0.174 31.267 31.700 -1.013 0.000 0.784 292 A N -0.543 121.991 122.820 -0.477 0.000 1.930 292 A HA -0.090 4.223 4.320 -0.010 0.000 0.215 292 A C 2.142 179.759 177.584 0.055 0.000 1.176 292 A CA 0.824 52.806 52.037 -0.090 0.000 0.632 292 A CB -1.679 17.353 19.000 0.053 0.000 0.819 292 A HN 0.201 nan 8.150 nan 0.000 0.445 293 F N -0.316 119.527 119.950 -0.177 0.000 2.069 293 F HA -0.209 4.312 4.527 -0.010 0.000 0.298 293 F C 1.918 177.624 175.800 -0.157 0.000 1.113 293 F CA 1.974 59.833 58.000 -0.235 0.000 1.214 293 F CB -0.336 38.386 39.000 -0.464 0.000 0.978 293 F HN 0.187 nan 8.300 nan 0.000 0.474 294 F N 1.124 121.323 119.950 0.415 0.000 2.095 294 F HA -0.163 4.358 4.527 -0.011 0.000 0.298 294 F C 2.690 178.494 175.800 0.006 0.000 1.104 294 F CA 1.650 59.794 58.000 0.239 0.000 1.232 294 F CB -1.387 37.728 39.000 0.192 0.000 0.987 294 F HN 0.126 nan 8.300 nan 0.000 0.475 295 A N -0.331 122.550 122.820 0.102 0.000 1.902 295 A HA -0.209 4.105 4.320 -0.010 0.000 0.217 295 A C 2.222 179.757 177.584 -0.082 0.000 1.181 295 A CA 1.819 53.774 52.037 -0.137 0.000 0.623 295 A CB -0.612 18.272 19.000 -0.194 0.000 0.818 295 A HN 0.351 nan 8.150 nan 0.000 0.443 296 K N -1.351 119.052 120.400 0.006 0.000 2.062 296 K HA -0.082 4.231 4.320 -0.010 0.000 0.205 296 K C 2.091 178.667 176.600 -0.040 0.000 1.051 296 K CA 1.458 57.796 56.287 0.084 0.000 0.941 296 K CB -0.328 32.247 32.500 0.124 0.000 0.719 296 K HN 0.471 nan 8.250 nan 0.000 0.440 297 T N 0.723 115.155 114.554 -0.204 0.000 3.098 297 T HA -0.076 4.268 4.350 -0.010 0.000 0.266 297 T C 1.755 176.187 174.700 -0.447 0.000 1.145 297 T CA 1.356 63.290 62.100 -0.277 0.000 1.092 297 T CB -0.262 68.392 68.868 -0.356 0.000 0.908 297 T HN 0.310 nan 8.240 nan 0.000 0.526 298 S N 0.489 115.811 115.700 -0.631 0.000 2.423 298 S HA 0.101 4.565 4.470 -0.010 0.000 0.231 298 S C 2.317 176.490 174.600 -0.712 0.000 1.014 298 S CA 0.823 58.172 58.200 -1.419 0.000 0.965 298 S CB -0.641 62.185 63.200 -0.623 0.000 0.785 298 S HN 0.594 nan 8.310 nan 0.000 0.495 299 A N 0.620 123.277 122.820 -0.271 0.000 2.216 299 A HA 0.241 4.555 4.320 -0.010 0.000 0.214 299 A C 2.039 179.575 177.584 -0.080 0.000 1.160 299 A CA 1.142 53.127 52.037 -0.087 0.000 0.725 299 A CB -0.496 18.542 19.000 0.062 0.000 0.784 299 A HN 0.492 nan 8.150 nan 0.000 0.472 300 V N -1.481 118.341 119.914 -0.154 0.000 2.908 300 V HA -0.068 4.045 4.120 -0.010 0.000 0.240 300 V C 2.195 178.282 176.094 -0.012 0.000 1.117 300 V CA 1.274 63.534 62.300 -0.067 0.000 1.133 300 V CB -0.786 31.002 31.823 -0.058 0.000 0.857 300 V HN 0.785 nan 8.190 nan 0.000 0.478 301 Y N 0.372 120.699 120.300 0.045 0.000 2.395 301 Y HA 0.129 4.672 4.550 -0.011 0.000 0.293 301 Y C 2.055 178.020 175.900 0.107 0.000 1.123 301 Y CA 0.577 58.715 58.100 0.063 0.000 1.227 301 Y CB -1.272 37.227 38.460 0.065 0.000 1.012 301 Y HN 0.151 nan 8.280 nan 0.000 0.552 302 N N 1.936 120.747 118.700 0.186 0.000 2.043 302 N HA -0.110 4.624 4.740 -0.010 0.000 0.193 302 N C -0.777 174.884 175.510 0.253 0.000 1.037 302 N CA 1.990 55.215 53.050 0.293 0.000 0.851 302 N CB -1.701 36.849 38.487 0.106 0.000 1.027 302 N HN 0.304 nan 8.380 nan 0.000 0.422 303 P HA -0.066 nan 4.420 nan 0.000 0.218 303 P C 1.610 178.927 177.300 0.028 0.000 1.148 303 P CA 0.725 63.852 63.100 0.045 0.000 0.822 303 P CB 0.102 31.803 31.700 0.002 0.000 0.784 304 V N -0.454 119.505 119.914 0.075 0.000 2.323 304 V HA -0.200 3.914 4.120 -0.010 0.000 0.244 304 V C 2.410 178.534 176.094 0.050 0.000 1.041 304 V CA 1.493 63.825 62.300 0.053 0.000 1.025 304 V CB -0.950 30.924 31.823 0.084 0.000 0.656 304 V HN 0.030 nan 8.190 nan 0.000 0.451 305 I N -0.906 119.732 120.570 0.113 0.000 2.090 305 I HA -0.266 3.898 4.170 -0.010 0.000 0.236 305 I C 2.310 178.405 176.117 -0.037 0.000 1.064 305 I CA 2.085 63.407 61.300 0.038 0.000 1.324 305 I CB -0.449 37.602 38.000 0.085 0.000 1.044 305 I HN 0.277 nan 8.210 nan 0.000 0.399 306 Y N 0.007 120.315 120.300 0.014 0.000 2.578 306 Y HA 0.060 4.603 4.550 -0.011 0.000 0.297 306 Y C 1.800 177.666 175.900 -0.058 0.000 1.176 306 Y CA 0.690 58.791 58.100 0.001 0.000 1.315 306 Y CB 0.102 38.587 38.460 0.041 0.000 1.031 306 Y HN 0.175 nan 8.280 nan 0.000 0.524 307 I N -3.013 117.549 120.570 -0.013 0.000 3.680 307 I HA -0.127 4.037 4.170 -0.010 0.000 0.261 307 I C 1.589 177.507 176.117 -0.331 0.000 1.121 307 I CA 0.022 61.178 61.300 -0.240 0.000 1.429 307 I CB -0.021 37.725 38.000 -0.423 0.000 1.719 307 I HN -0.161 nan 8.210 nan 0.000 0.413 308 M N 0.846 120.275 119.600 -0.285 0.000 2.255 308 M HA -0.161 4.312 4.480 -0.010 0.000 0.259 308 M C 1.533 177.817 176.300 -0.027 0.000 1.071 308 M CA 1.812 57.032 55.300 -0.133 0.000 1.074 308 M CB -0.869 31.704 32.600 -0.044 0.000 1.384 308 M HN 0.273 nan 8.290 nan 0.000 0.415 309 M N 0.447 120.024 119.600 -0.039 0.000 3.029 309 M HA 0.096 4.570 4.480 -0.010 0.000 0.267 309 M C 0.144 176.439 176.300 -0.009 0.000 1.270 309 M CA -0.087 55.203 55.300 -0.018 0.000 1.101 309 M CB -0.295 32.281 32.600 -0.039 0.000 1.266 309 M HN 0.080 nan 8.290 nan 0.000 0.503 310 N N 1.435 120.150 118.700 0.025 0.000 2.504 310 N HA 0.097 4.831 4.740 -0.010 0.000 0.280 310 N C 0.641 176.202 175.510 0.086 0.000 1.052 310 N CA -0.194 52.886 53.050 0.050 0.000 0.887 310 N CB 1.073 39.597 38.487 0.061 0.000 1.323 310 N HN 0.153 nan 8.380 nan 0.000 0.509 311 K N 2.988 123.421 120.400 0.055 0.000 2.207 311 K HA -0.298 4.016 4.320 -0.010 0.000 0.208 311 K C 1.228 177.861 176.600 0.056 0.000 1.046 311 K CA 1.472 57.788 56.287 0.049 0.000 0.929 311 K CB -0.374 32.144 32.500 0.029 0.000 0.720 311 K HN 0.731 nan 8.250 nan 0.000 0.463 312 Q N 0.167 120.009 119.800 0.070 0.000 1.896 312 Q HA -0.095 4.238 4.340 -0.010 0.000 0.205 312 Q C 2.157 178.195 176.000 0.064 0.000 0.978 312 Q CA 1.349 57.186 55.803 0.058 0.000 0.850 312 Q CB -0.373 28.408 28.738 0.071 0.000 0.908 312 Q HN 0.295 nan 8.270 nan 0.000 0.431 313 F N 1.193 121.123 119.950 -0.034 0.000 2.085 313 F HA -0.356 4.165 4.527 -0.011 0.000 0.299 313 F C 2.461 178.218 175.800 -0.072 0.000 1.096 313 F CA 2.178 60.145 58.000 -0.054 0.000 1.227 313 F CB -0.175 38.819 39.000 -0.009 0.000 0.983 313 F HN 0.113 nan 8.300 nan 0.000 0.482 314 R N 0.556 121.287 120.500 0.385 0.000 2.119 314 R HA -0.263 4.071 4.340 -0.010 0.000 0.246 314 R C 2.100 178.403 176.300 0.006 0.000 1.146 314 R CA 2.267 58.501 56.100 0.223 0.000 0.962 314 R CB -0.711 29.681 30.300 0.155 0.000 0.863 314 R HN 0.540 nan 8.270 nan 0.000 0.442 315 N N -0.801 117.873 118.700 -0.043 0.000 2.120 315 N HA -0.173 4.560 4.740 -0.010 0.000 0.188 315 N C 1.879 177.264 175.510 -0.209 0.000 1.024 315 N CA 1.403 54.400 53.050 -0.088 0.000 0.852 315 N CB -0.049 38.402 38.487 -0.061 0.000 1.003 315 N HN 0.311 nan 8.380 nan 0.000 0.424 316 C N 0.790 119.829 119.300 -0.435 0.000 2.462 316 C HA -0.071 4.383 4.460 -0.010 0.000 0.278 316 C C 2.713 177.365 174.990 -0.564 0.000 1.253 316 C CA 0.306 58.782 59.018 -0.903 0.000 1.713 316 C CB -0.970 25.891 27.740 -1.464 0.000 2.049 316 C HN 0.511 nan 8.230 nan 0.000 0.477 317 M N 0.903 120.171 119.600 -0.553 0.000 2.103 317 M HA -0.246 4.228 4.480 -0.010 0.000 0.255 317 M C 2.077 178.319 176.300 -0.096 0.000 1.074 317 M CA 2.122 57.242 55.300 -0.300 0.000 1.090 317 M CB -0.315 32.198 32.600 -0.144 0.000 1.325 317 M HN 0.343 nan 8.290 nan 0.000 0.403 318 V N -0.202 119.667 119.914 -0.075 0.000 2.220 318 V HA -0.321 3.793 4.120 -0.010 0.000 0.246 318 V C 2.227 178.327 176.094 0.011 0.000 1.049 318 V CA 2.542 64.834 62.300 -0.014 0.000 1.003 318 V CB -1.489 30.329 31.823 -0.008 0.000 0.634 318 V HN 0.545 nan 8.190 nan 0.000 0.444 319 T N 0.085 114.647 114.554 0.014 0.000 2.592 319 T HA -0.299 4.044 4.350 -0.010 0.000 0.267 319 T C 1.898 176.660 174.700 0.104 0.000 1.060 319 T CA 2.628 64.775 62.100 0.079 0.000 1.167 319 T CB -0.605 68.370 68.868 0.179 0.000 0.863 319 T HN 0.642 nan 8.240 nan 0.000 0.431 320 T N 2.583 117.226 114.554 0.148 0.000 2.555 320 T HA -0.066 4.277 4.350 -0.010 0.000 0.264 320 T C 2.002 176.776 174.700 0.123 0.000 1.083 320 T CA 1.340 63.540 62.100 0.167 0.000 1.179 320 T CB -0.723 68.267 68.868 0.202 0.000 0.863 320 T HN 0.267 nan 8.240 nan 0.000 0.412 321 L N 0.247 121.523 121.223 0.088 0.000 2.187 321 L HA -0.083 4.251 4.340 -0.010 0.000 0.213 321 L C 1.670 178.574 176.870 0.056 0.000 1.100 321 L CA 0.604 55.484 54.840 0.067 0.000 0.765 321 L CB -0.599 41.491 42.059 0.053 0.000 0.904 321 L HN 0.369 nan 8.230 nan 0.000 0.437 322 C N -0.282 119.050 119.300 0.053 0.000 2.285 322 C HA 0.210 4.664 4.460 -0.010 0.000 0.361 322 C C 1.437 176.454 174.990 0.045 0.000 1.361 322 C CA -1.003 58.041 59.018 0.044 0.000 1.775 322 C CB -1.982 25.780 27.740 0.036 0.000 2.409 322 C HN 0.749 nan 8.230 nan 0.000 0.572 323 C N 0.438 119.769 119.300 0.052 0.000 4.259 323 C HA -0.133 4.320 4.460 -0.010 0.000 0.294 323 C C 1.758 176.773 174.990 0.042 0.000 1.459 323 C CA 1.205 60.252 59.018 0.048 0.000 2.016 323 C CB -2.513 25.250 27.740 0.037 0.000 1.274 323 C HN 1.139 nan 8.230 nan 0.000 0.792 324 G N -1.243 107.584 108.800 0.046 0.000 2.909 324 G HA2 -0.039 3.915 3.960 -0.010 0.000 0.198 324 G HA3 -0.039 3.915 3.960 -0.010 0.000 0.198 324 G C -0.226 174.693 174.900 0.032 0.000 1.124 324 G CA 0.298 45.416 45.100 0.031 0.000 0.796 324 G HN 0.616 nan 8.290 nan 0.000 0.489 325 K N -0.681 119.739 120.400 0.034 0.000 2.578 325 K HA 0.660 4.974 4.320 -0.010 0.000 0.287 325 K C -0.691 175.927 176.600 0.030 0.000 1.010 325 K CA -0.347 55.961 56.287 0.033 0.000 0.889 325 K CB 2.374 34.888 32.500 0.023 0.000 1.514 325 K HN 0.496 nan 8.250 nan 0.000 0.424 326 N N 0.000 118.716 118.700 0.027 0.000 1.763 326 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 326 N CA 0.000 53.063 53.050 0.022 0.000 0.885 326 N CB 0.000 38.501 38.487 0.022 0.000 1.341 326 N HN 0.000 nan 8.380 nan 0.000 0.667