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 3nyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEFIDLKNQ QARIKDKIDA GIQRVLRHGQ YILGPEVTEL EDRLADFVGA DATA SEQUENCE KYCISCANGT DALQIVQMAL GVGPGDEVIT PGFTYVATAE TVALLGAKPV DATA SEQUENCE YVDIDPRTYN LDPQLLEAAI TPRTKAIIPV SLYGQCADFD AINAIASKYG DATA SEQUENCE IPVIEDAAQS FGASYKGKRS CNLSTVACTS FFPSXPLGCY GDGGAIFTND DATA SEQUENCE DELATAIRQI ARHGQDRRYH HIRVGVNSRL DTLQAAILLP KLEIFEEEIA DATA SEQUENCE LRQKVAAEYD LSLKQVGIGT PFIEVNNISV YAQYTVRMDN RESVQASLKA DATA SEQUENCE AGVPTAVHYP IPLNKQPAVA DEKAKLPVGD KAATQVMSLP MHPYLDTASI DATA SEQUENCE KIICAALTN 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 I N 4.351 124.965 120.570 0.075 0.000 2.354 2 I HA 0.411 4.585 4.170 0.007 0.000 0.292 2 I C -0.139 176.063 176.117 0.140 0.000 0.989 2 I CA -0.680 60.687 61.300 0.111 0.000 1.188 2 I CB 1.636 39.698 38.000 0.104 0.000 1.342 2 I HN 0.598 nan 8.210 nan 0.000 0.457 3 E N 4.629 124.929 120.200 0.167 0.000 2.231 3 E HA 0.137 4.491 4.350 0.007 0.000 0.277 3 E C 0.287 177.043 176.600 0.260 0.000 0.999 3 E CA -0.399 56.098 56.400 0.163 0.000 0.827 3 E CB 1.992 31.723 29.700 0.052 0.000 1.101 3 E HN 0.485 nan 8.360 nan 0.000 0.393 4 F N 2.749 122.780 119.950 0.134 0.000 2.051 4 F HA -0.005 4.526 4.527 0.007 0.000 0.296 4 F C 0.852 176.803 175.800 0.252 0.000 1.122 4 F CA 1.326 59.431 58.000 0.175 0.000 1.201 4 F CB 0.356 39.435 39.000 0.131 0.000 0.978 4 F HN 0.339 nan 8.300 nan 0.000 0.472 5 I N 1.048 121.765 120.570 0.245 0.000 2.466 5 I HA 0.138 4.312 4.170 0.007 0.000 0.279 5 I C -1.109 175.002 176.117 -0.010 0.000 1.033 5 I CA -0.803 60.574 61.300 0.129 0.000 1.123 5 I CB 1.001 39.115 38.000 0.191 0.000 1.237 5 I HN -0.042 nan 8.210 nan 0.000 0.460 6 D N 5.638 125.804 120.400 -0.390 0.000 2.390 6 D HA 0.192 4.836 4.640 0.007 0.000 0.249 6 D C 0.574 176.791 176.300 -0.138 0.000 1.144 6 D CA 0.358 54.125 54.000 -0.388 0.000 0.880 6 D CB 1.127 41.461 40.800 -0.777 0.000 1.182 6 D HN 0.441 nan 8.370 nan 0.000 0.451 7 L N 3.191 124.383 121.223 -0.052 0.000 2.672 7 L HA 0.189 4.533 4.340 0.007 0.000 0.236 7 L C 2.124 178.990 176.870 -0.006 0.000 1.092 7 L CA -0.230 54.622 54.840 0.020 0.000 0.887 7 L CB -0.067 42.016 42.059 0.041 0.000 1.168 7 L HN 0.434 nan 8.230 nan 0.000 0.502 8 K N 0.829 121.195 120.400 -0.056 0.000 2.057 8 K HA -0.119 4.205 4.320 0.007 0.000 0.206 8 K C 1.847 178.389 176.600 -0.096 0.000 1.050 8 K CA 1.156 57.404 56.287 -0.066 0.000 0.935 8 K CB 0.137 32.598 32.500 -0.065 0.000 0.715 8 K HN 0.242 nan 8.250 nan 0.000 0.439 9 N N 0.962 119.574 118.700 -0.146 0.000 2.084 9 N HA -0.219 4.525 4.740 0.007 0.000 0.190 9 N C 1.865 177.128 175.510 -0.411 0.000 1.030 9 N CA 1.258 54.139 53.050 -0.282 0.000 0.849 9 N CB -0.097 38.173 38.487 -0.361 0.000 1.012 9 N HN 0.393 nan 8.380 nan 0.000 0.423 10 Q N 1.133 120.744 119.800 -0.315 0.000 2.061 10 Q HA -0.218 4.126 4.340 0.007 0.000 0.204 10 Q C 2.090 178.051 176.000 -0.065 0.000 0.984 10 Q CA 1.554 57.264 55.803 -0.155 0.000 0.846 10 Q CB -0.090 28.727 28.738 0.130 0.000 0.902 10 Q HN 0.393 nan 8.270 nan 0.000 0.421 11 Q N -0.551 119.245 119.800 -0.006 0.000 2.096 11 Q HA -0.198 4.146 4.340 0.007 0.000 0.204 11 Q C 1.922 177.917 176.000 -0.009 0.000 0.982 11 Q CA 1.477 57.308 55.803 0.046 0.000 0.850 11 Q CB -0.207 28.578 28.738 0.079 0.000 0.901 11 Q HN 0.497 nan 8.270 nan 0.000 0.422 12 A N 0.932 123.719 122.820 -0.056 0.000 1.933 12 A HA -0.207 4.117 4.320 0.007 0.000 0.218 12 A C 1.992 179.542 177.584 -0.057 0.000 1.175 12 A CA 1.545 53.547 52.037 -0.058 0.000 0.628 12 A CB -0.437 18.516 19.000 -0.078 0.000 0.814 12 A HN 0.392 nan 8.150 nan 0.000 0.444 13 R N -0.341 120.108 120.500 -0.085 0.000 2.148 13 R HA -0.014 4.330 4.340 0.007 0.000 0.227 13 R C 1.257 177.546 176.300 -0.018 0.000 1.103 13 R CA 1.567 57.633 56.100 -0.058 0.000 0.983 13 R CB -0.382 29.869 30.300 -0.080 0.000 0.874 13 R HN 0.798 nan 8.270 nan 0.000 0.451 14 I N -2.862 117.701 120.570 -0.011 0.000 3.833 14 I HA 0.321 4.495 4.170 0.007 0.000 0.328 14 I C 1.226 177.344 176.117 0.002 0.000 1.554 14 I CA -0.424 60.875 61.300 -0.001 0.000 1.116 14 I CB 0.753 38.754 38.000 0.001 0.000 1.182 14 I HN -0.243 nan 8.210 nan 0.000 0.459 15 K N 2.265 122.667 120.400 0.003 0.000 2.063 15 K HA -0.184 4.140 4.320 0.007 0.000 0.208 15 K C 1.373 177.978 176.600 0.009 0.000 1.048 15 K CA 2.211 58.506 56.287 0.013 0.000 0.928 15 K CB -0.200 32.303 32.500 0.005 0.000 0.713 15 K HN 0.364 nan 8.250 nan 0.000 0.442 16 D N 0.290 120.691 120.400 0.002 0.000 2.178 16 D HA -0.126 4.518 4.640 0.007 0.000 0.201 16 D C 1.627 177.926 176.300 -0.001 0.000 0.980 16 D CA 1.148 55.148 54.000 0.000 0.000 0.842 16 D CB -0.007 40.793 40.800 -0.001 0.000 0.948 16 D HN 0.323 nan 8.370 nan 0.000 0.472 17 K N 0.084 120.482 120.400 -0.004 0.000 2.062 17 K HA 0.038 4.362 4.320 0.007 0.000 0.205 17 K C 2.266 178.855 176.600 -0.017 0.000 1.051 17 K CA 0.436 56.717 56.287 -0.010 0.000 0.941 17 K CB 0.082 32.575 32.500 -0.012 0.000 0.719 17 K HN 0.117 nan 8.250 nan 0.000 0.440 18 I N 1.421 121.982 120.570 -0.015 0.000 2.179 18 I HA -0.296 3.878 4.170 0.007 0.000 0.242 18 I C 1.706 177.823 176.117 0.001 0.000 1.088 18 I CA 1.231 62.521 61.300 -0.017 0.000 1.357 18 I CB -0.277 37.730 38.000 0.011 0.000 1.051 18 I HN 0.162 nan 8.210 nan 0.000 0.409 19 D N 1.082 121.488 120.400 0.011 0.000 2.123 19 D HA -0.175 4.469 4.640 0.007 0.000 0.196 19 D C 2.240 178.538 176.300 -0.002 0.000 0.992 19 D CA 1.699 55.704 54.000 0.009 0.000 0.833 19 D CB -0.183 40.621 40.800 0.008 0.000 0.954 19 D HN 0.362 nan 8.370 nan 0.000 0.455 20 A N 0.711 123.527 122.820 -0.006 0.000 1.933 20 A HA -0.023 4.301 4.320 0.007 0.000 0.218 20 A C 2.379 179.952 177.584 -0.017 0.000 1.175 20 A CA 2.080 54.111 52.037 -0.010 0.000 0.628 20 A CB -1.018 17.978 19.000 -0.007 0.000 0.814 20 A HN 0.307 nan 8.150 nan 0.000 0.444 21 G N 0.090 108.877 108.800 -0.020 0.000 2.421 21 G HA2 -0.198 3.766 3.960 0.007 0.000 0.216 21 G HA3 -0.198 3.766 3.960 0.007 0.000 0.216 21 G C 1.533 176.413 174.900 -0.034 0.000 1.171 21 G CA 1.143 46.226 45.100 -0.028 0.000 0.775 21 G HN 0.473 nan 8.290 nan 0.000 0.543 22 I N 0.243 120.800 120.570 -0.021 0.000 2.179 22 I HA -0.186 3.988 4.170 0.007 0.000 0.242 22 I C 3.005 179.105 176.117 -0.029 0.000 1.088 22 I CA 1.003 62.296 61.300 -0.012 0.000 1.357 22 I CB -0.157 37.849 38.000 0.011 0.000 1.051 22 I HN 0.121 nan 8.210 nan 0.000 0.409 23 Q N 0.285 120.069 119.800 -0.026 0.000 2.170 23 Q HA -0.224 4.120 4.340 0.007 0.000 0.203 23 Q C 2.214 178.171 176.000 -0.073 0.000 0.976 23 Q CA 1.354 57.136 55.803 -0.034 0.000 0.858 23 Q CB -0.504 28.222 28.738 -0.020 0.000 0.907 23 Q HN 0.474 nan 8.270 nan 0.000 0.433 24 R N 0.171 120.621 120.500 -0.084 0.000 2.081 24 R HA -0.110 4.234 4.340 0.007 0.000 0.235 24 R C 2.177 178.251 176.300 -0.377 0.000 1.131 24 R CA 1.244 57.270 56.100 -0.124 0.000 0.960 24 R CB 0.006 30.278 30.300 -0.047 0.000 0.856 24 R HN 0.071 nan 8.270 nan 0.000 0.436 25 V N 0.759 120.426 119.914 -0.411 0.000 2.358 25 V HA -0.201 3.923 4.120 0.007 0.000 0.246 25 V C 2.075 177.872 176.094 -0.495 0.000 1.047 25 V CA 1.184 63.050 62.300 -0.723 0.000 1.035 25 V CB -0.362 31.313 31.823 -0.246 0.000 0.658 25 V HN 0.251 nan 8.190 nan 0.000 0.452 26 L N -0.391 120.742 121.223 -0.149 0.000 2.201 26 L HA -0.075 4.269 4.340 0.007 0.000 0.212 26 L C 2.444 179.279 176.870 -0.059 0.000 1.105 26 L CA 1.703 56.557 54.840 0.023 0.000 0.775 26 L CB -0.931 41.162 42.059 0.056 0.000 0.913 26 L HN 0.217 nan 8.230 nan 0.000 0.440 27 R N -1.210 119.210 120.500 -0.134 0.000 2.062 27 R HA -0.142 4.202 4.340 0.007 0.000 0.226 27 R C 2.399 178.653 176.300 -0.076 0.000 1.125 27 R CA 1.264 57.314 56.100 -0.083 0.000 0.966 27 R CB -0.122 30.146 30.300 -0.054 0.000 0.861 27 R HN 0.616 nan 8.270 nan 0.000 0.433 28 H N -2.026 116.983 119.070 -0.102 0.000 2.502 28 H HA 0.222 4.782 4.556 0.006 0.000 0.283 28 H C 1.181 176.377 175.328 -0.220 0.000 1.015 28 H CA 0.875 56.843 56.048 -0.132 0.000 1.298 28 H CB -0.277 29.416 29.762 -0.115 0.000 1.411 28 H HN 0.363 nan 8.280 nan 0.000 0.556 29 G N 0.088 108.720 108.800 -0.279 0.000 2.168 29 G HA2 -0.315 3.649 3.960 0.007 0.000 0.263 29 G HA3 -0.315 3.649 3.960 0.007 0.000 0.263 29 G C 0.153 174.665 174.900 -0.646 0.000 0.977 29 G CA 0.402 45.151 45.100 -0.583 0.000 0.659 29 G HN 0.512 nan 8.290 nan 0.000 0.533 30 Q N 0.172 119.882 119.800 -0.150 0.000 2.835 30 Q HA 0.429 4.772 4.340 0.007 0.000 0.235 30 Q C 0.608 176.546 176.000 -0.103 0.000 1.313 30 Q CA -0.439 55.297 55.803 -0.112 0.000 1.053 30 Q CB -0.159 28.490 28.738 -0.148 0.000 1.443 30 Q HN 0.616 nan 8.270 nan 0.000 0.576 31 Y N -0.126 120.238 120.300 0.106 0.000 2.516 31 Y HA 0.027 4.581 4.550 0.006 0.000 0.291 31 Y C 0.807 176.740 175.900 0.055 0.000 1.131 31 Y CA 0.312 58.453 58.100 0.070 0.000 1.281 31 Y CB 0.651 39.136 38.460 0.041 0.000 1.013 31 Y HN 0.299 nan 8.280 nan 0.000 0.554 32 I N 0.888 121.552 120.570 0.158 0.000 2.410 32 I HA 0.138 4.312 4.170 0.007 0.000 0.286 32 I C 0.132 176.281 176.117 0.053 0.000 1.009 32 I CA -0.968 60.395 61.300 0.104 0.000 1.111 32 I CB 1.265 39.326 38.000 0.100 0.000 1.262 32 I HN 0.161 nan 8.210 nan 0.000 0.443 33 L N 4.812 126.059 121.223 0.041 0.000 3.678 33 L HA -0.239 4.105 4.340 0.007 0.000 0.425 33 L C 1.033 177.895 176.870 -0.013 0.000 1.240 33 L CA 0.383 55.230 54.840 0.012 0.000 0.876 33 L CB -1.555 40.509 42.059 0.007 0.000 1.766 33 L HN 0.865 nan 8.230 nan 0.000 0.917 34 G N -0.075 108.719 108.800 -0.009 0.000 2.653 34 G HA2 0.357 4.321 3.960 0.007 0.000 0.265 34 G HA3 0.357 4.321 3.960 0.007 0.000 0.265 34 G C -1.352 173.498 174.900 -0.083 0.000 1.237 34 G CA -0.327 44.731 45.100 -0.071 0.000 0.946 34 G HN 0.138 nan 8.290 nan 0.000 0.522 35 P HA -0.018 nan 4.420 nan 0.000 0.220 35 P C 1.325 178.599 177.300 -0.043 0.000 1.148 35 P CA 0.998 64.033 63.100 -0.108 0.000 0.803 35 P CB 0.251 31.857 31.700 -0.157 0.000 0.782 36 E N -0.797 119.399 120.200 -0.006 0.000 2.204 36 E HA -0.102 4.252 4.350 0.007 0.000 0.195 36 E C 1.922 178.514 176.600 -0.014 0.000 0.990 36 E CA 0.735 57.136 56.400 0.003 0.000 0.821 36 E CB -1.027 28.688 29.700 0.026 0.000 0.750 36 E HN 0.053 nan 8.360 nan 0.000 0.477 37 V N 0.491 120.398 119.914 -0.010 0.000 2.307 37 V HA -0.259 3.865 4.120 0.007 0.000 0.245 37 V C 2.116 178.203 176.094 -0.011 0.000 1.045 37 V CA 2.185 64.478 62.300 -0.013 0.000 1.024 37 V CB -0.782 31.039 31.823 -0.003 0.000 0.651 37 V HN 0.328 nan 8.190 nan 0.000 0.449 38 T N -0.549 113.998 114.554 -0.011 0.000 2.746 38 T HA -0.234 4.120 4.350 0.007 0.000 0.267 38 T C 1.863 176.565 174.700 0.004 0.000 1.039 38 T CA 1.773 63.872 62.100 -0.002 0.000 1.142 38 T CB -0.215 68.647 68.868 -0.009 0.000 0.866 38 T HN 0.633 nan 8.240 nan 0.000 0.444 39 E N 0.474 120.671 120.200 -0.004 0.000 2.058 39 E HA -0.167 4.187 4.350 0.007 0.000 0.194 39 E C 2.192 178.796 176.600 0.007 0.000 0.997 39 E CA 1.063 57.465 56.400 0.003 0.000 0.801 39 E CB -0.198 29.500 29.700 -0.004 0.000 0.746 39 E HN 0.311 nan 8.360 nan 0.000 0.450 40 L N 1.433 122.649 121.223 -0.013 0.000 2.046 40 L HA -0.151 4.193 4.340 0.007 0.000 0.208 40 L C 1.970 178.850 176.870 0.016 0.000 1.077 40 L CA 1.824 56.647 54.840 -0.028 0.000 0.747 40 L CB -0.268 41.738 42.059 -0.088 0.000 0.896 40 L HN 0.133 nan 8.230 nan 0.000 0.432 41 E N -0.510 119.704 120.200 0.023 0.000 2.085 41 E HA -0.237 4.117 4.350 0.007 0.000 0.194 41 E C 1.739 178.399 176.600 0.101 0.000 0.994 41 E CA 1.405 57.837 56.400 0.053 0.000 0.801 41 E CB -0.130 29.588 29.700 0.029 0.000 0.743 41 E HN 0.567 nan 8.360 nan 0.000 0.453 42 D N 0.202 120.647 120.400 0.076 0.000 2.097 42 D HA -0.102 4.542 4.640 0.007 0.000 0.197 42 D C 1.983 178.355 176.300 0.121 0.000 0.984 42 D CA 0.932 54.984 54.000 0.086 0.000 0.826 42 D CB -0.146 40.686 40.800 0.055 0.000 0.973 42 D HN 0.079 nan 8.370 nan 0.000 0.460 43 R N 0.168 120.734 120.500 0.111 0.000 2.091 43 R HA -0.055 4.289 4.340 0.007 0.000 0.238 43 R C 2.545 178.992 176.300 0.244 0.000 1.136 43 R CA 0.676 56.864 56.100 0.146 0.000 0.959 43 R CB -0.427 29.931 30.300 0.097 0.000 0.856 43 R HN 0.237 nan 8.270 nan 0.000 0.437 44 L N 0.207 121.584 121.223 0.257 0.000 2.017 44 L HA -0.154 4.190 4.340 0.007 0.000 0.208 44 L C 2.755 179.981 176.870 0.594 0.000 1.073 44 L CA 1.292 56.404 54.840 0.453 0.000 0.745 44 L CB -0.649 41.687 42.059 0.462 0.000 0.894 44 L HN 0.237 nan 8.230 nan 0.000 0.432 45 A N -0.096 123.016 122.820 0.488 0.000 1.902 45 A HA -0.236 4.088 4.320 0.007 0.000 0.217 45 A C 1.934 179.675 177.584 0.262 0.000 1.181 45 A CA 2.055 54.343 52.037 0.418 0.000 0.623 45 A CB -0.531 18.632 19.000 0.272 0.000 0.818 45 A HN 0.361 nan 8.150 nan 0.000 0.443 46 D N -1.206 119.327 120.400 0.222 0.000 2.144 46 D HA -0.115 4.529 4.640 0.007 0.000 0.200 46 D C 1.599 178.002 176.300 0.172 0.000 0.978 46 D CA 1.103 55.196 54.000 0.155 0.000 0.833 46 D CB -0.452 40.425 40.800 0.129 0.000 0.961 46 D HN 0.488 nan 8.370 nan 0.000 0.470 47 F N 1.217 121.230 119.950 0.106 0.000 2.126 47 F HA -0.212 4.319 4.527 0.008 0.000 0.299 47 F C 2.117 177.901 175.800 -0.026 0.000 1.096 47 F CA 1.101 59.146 58.000 0.075 0.000 1.255 47 F CB -0.041 39.072 39.000 0.187 0.000 0.997 47 F HN -0.209 nan 8.300 nan 0.000 0.479 48 V N -0.023 119.985 119.914 0.156 0.000 2.591 48 V HA 0.061 4.185 4.120 0.007 0.000 0.249 48 V C 1.981 178.017 176.094 -0.097 0.000 1.053 48 V CA 1.412 63.663 62.300 -0.082 0.000 1.068 48 V CB -0.928 30.771 31.823 -0.207 0.000 0.689 48 V HN 0.689 nan 8.190 nan 0.000 0.462 49 G N -0.366 108.423 108.800 -0.018 0.000 2.141 49 G HA2 -0.088 3.876 3.960 0.007 0.000 0.231 49 G HA3 -0.088 3.876 3.960 0.007 0.000 0.231 49 G C 0.132 175.040 174.900 0.013 0.000 0.984 49 G CA 0.221 45.309 45.100 -0.019 0.000 0.660 49 G HN 1.042 nan 8.290 nan 0.000 0.525 50 A N -0.495 122.366 122.820 0.067 0.000 2.294 50 A HA 0.849 5.173 4.320 0.007 0.000 0.330 50 A C 1.121 178.756 177.584 0.085 0.000 1.133 50 A CA 0.628 52.729 52.037 0.107 0.000 0.836 50 A CB 1.043 20.178 19.000 0.226 0.000 1.190 50 A HN 0.360 nan 8.150 nan 0.000 0.492 51 K N -0.545 119.863 120.400 0.013 0.000 2.103 51 K HA -0.011 4.313 4.320 0.007 0.000 0.204 51 K C -0.832 175.571 176.600 -0.328 0.000 1.052 51 K CA 1.251 57.404 56.287 -0.224 0.000 0.945 51 K CB -0.121 32.148 32.500 -0.383 0.000 0.722 51 K HN 0.660 nan 8.250 nan 0.000 0.443 52 Y N -0.894 119.482 120.300 0.127 0.000 2.425 52 Y HA 0.344 4.897 4.550 0.006 0.000 0.344 52 Y C -0.799 175.157 175.900 0.092 0.000 0.969 52 Y CA -1.247 56.906 58.100 0.089 0.000 1.052 52 Y CB 1.788 40.278 38.460 0.049 0.000 1.215 52 Y HN -0.053 nan 8.280 nan 0.000 0.451 53 C N 5.412 124.814 119.300 0.170 0.000 2.396 53 C HA 0.804 5.268 4.460 0.007 0.000 0.321 53 C C -1.148 173.778 174.990 -0.106 0.000 1.233 53 C CA -0.752 58.189 59.018 -0.129 0.000 1.440 53 C CB -1.066 26.637 27.740 -0.062 0.000 2.110 53 C HN 0.698 nan 8.230 nan 0.000 0.473 54 I N 6.055 126.505 120.570 -0.199 0.000 2.354 54 I HA 0.332 4.506 4.170 0.007 0.000 0.286 54 I C 0.769 176.794 176.117 -0.153 0.000 1.007 54 I CA 0.394 61.620 61.300 -0.122 0.000 1.167 54 I CB 1.659 39.600 38.000 -0.099 0.000 1.320 54 I HN 0.777 nan 8.210 nan 0.000 0.458 55 S N 5.255 120.901 115.700 -0.089 0.000 2.585 55 S HA 0.696 5.170 4.470 0.007 0.000 0.273 55 S C 0.138 174.715 174.600 -0.038 0.000 1.339 55 S CA -0.581 57.592 58.200 -0.045 0.000 1.028 55 S CB 1.131 64.337 63.200 0.010 0.000 0.906 55 S HN 0.874 nan 8.310 nan 0.000 0.528 56 C N -0.528 118.758 119.300 -0.023 0.000 3.316 56 C HA 0.909 5.373 4.460 0.007 0.000 0.360 56 C C 1.398 176.388 174.990 -0.001 0.000 1.560 56 C CA -0.279 58.722 59.018 -0.027 0.000 1.229 56 C CB 0.849 28.556 27.740 -0.054 0.000 1.823 56 C HN 1.049 nan 8.230 nan 0.000 0.440 57 A N 0.707 123.525 122.820 -0.005 0.000 2.072 57 A HA 0.440 4.764 4.320 0.007 0.000 0.216 57 A C 0.499 178.102 177.584 0.031 0.000 1.156 57 A CA 1.427 53.475 52.037 0.019 0.000 0.701 57 A CB -0.886 18.121 19.000 0.011 0.000 0.816 57 A HN 1.497 nan 8.150 nan 0.000 0.458 58 N N -5.464 113.239 118.700 0.005 0.000 3.533 58 N HA 0.330 5.074 4.740 0.007 0.000 0.229 58 N C 0.549 176.038 175.510 -0.036 0.000 1.418 58 N CA -0.073 52.982 53.050 0.008 0.000 0.880 58 N CB 0.117 38.636 38.487 0.053 0.000 1.415 58 N HN -0.052 nan 8.380 nan 0.000 0.491 59 G N -1.023 107.750 108.800 -0.045 0.000 2.443 59 G HA2 -0.134 3.830 3.960 0.007 0.000 0.219 59 G HA3 -0.134 3.830 3.960 0.007 0.000 0.219 59 G C 0.710 175.602 174.900 -0.012 0.000 1.131 59 G CA 1.487 46.554 45.100 -0.055 0.000 0.775 59 G HN 0.609 nan 8.290 nan 0.000 0.547 60 T N 1.147 115.709 114.554 0.014 0.000 2.701 60 T HA -0.068 4.286 4.350 0.007 0.000 0.263 60 T C 1.989 176.689 174.700 0.001 0.000 1.040 60 T CA 1.393 63.506 62.100 0.022 0.000 1.147 60 T CB -0.313 68.581 68.868 0.042 0.000 0.865 60 T HN 0.146 nan 8.240 nan 0.000 0.426 61 D N 1.467 121.865 120.400 -0.004 0.000 2.133 61 D HA -0.087 4.557 4.640 0.007 0.000 0.195 61 D C 2.284 178.568 176.300 -0.026 0.000 0.997 61 D CA 1.360 55.350 54.000 -0.017 0.000 0.840 61 D CB -0.532 40.256 40.800 -0.020 0.000 0.947 61 D HN 0.400 nan 8.370 nan 0.000 0.452 62 A N 0.254 123.054 122.820 -0.033 0.000 1.883 62 A HA -0.153 4.171 4.320 0.007 0.000 0.217 62 A C 2.353 179.924 177.584 -0.022 0.000 1.186 62 A CA 1.118 53.130 52.037 -0.041 0.000 0.624 62 A CB -0.847 18.119 19.000 -0.058 0.000 0.822 62 A HN 0.244 nan 8.150 nan 0.000 0.444 63 L N -0.846 120.371 121.223 -0.010 0.000 2.046 63 L HA -0.250 4.094 4.340 0.007 0.000 0.208 63 L C 2.912 179.777 176.870 -0.008 0.000 1.077 63 L CA 1.840 56.679 54.840 -0.001 0.000 0.747 63 L CB -0.474 41.589 42.059 0.006 0.000 0.896 63 L HN 0.604 nan 8.230 nan 0.000 0.432 64 Q N 0.536 120.327 119.800 -0.014 0.000 2.050 64 Q HA -0.218 4.126 4.340 0.007 0.000 0.202 64 Q C 2.351 178.339 176.000 -0.020 0.000 0.980 64 Q CA 1.708 57.501 55.803 -0.018 0.000 0.840 64 Q CB -0.054 28.673 28.738 -0.019 0.000 0.898 64 Q HN 0.521 nan 8.270 nan 0.000 0.424 65 I N 0.071 120.626 120.570 -0.025 0.000 2.226 65 I HA -0.256 3.918 4.170 0.007 0.000 0.245 65 I C 2.258 178.360 176.117 -0.025 0.000 1.100 65 I CA 0.696 61.979 61.300 -0.030 0.000 1.374 65 I CB -0.109 37.867 38.000 -0.039 0.000 1.057 65 I HN 0.090 nan 8.210 nan 0.000 0.413 66 V N 0.367 120.270 119.914 -0.019 0.000 2.343 66 V HA -0.296 3.828 4.120 0.007 0.000 0.247 66 V C 2.384 178.473 176.094 -0.009 0.000 1.051 66 V CA 1.785 64.078 62.300 -0.011 0.000 1.036 66 V CB -0.704 31.120 31.823 0.001 0.000 0.654 66 V HN 0.478 nan 8.190 nan 0.000 0.451 67 Q N -0.839 118.955 119.800 -0.009 0.000 2.124 67 Q HA -0.194 4.150 4.340 0.007 0.000 0.202 67 Q C 2.278 178.270 176.000 -0.013 0.000 0.977 67 Q CA 1.673 57.470 55.803 -0.010 0.000 0.850 67 Q CB -0.259 28.471 28.738 -0.013 0.000 0.901 67 Q HN 0.581 nan 8.270 nan 0.000 0.429 68 M N 0.063 119.653 119.600 -0.016 0.000 2.117 68 M HA -0.170 4.314 4.480 0.007 0.000 0.262 68 M C 2.341 178.632 176.300 -0.015 0.000 1.065 68 M CA 1.513 56.803 55.300 -0.016 0.000 1.114 68 M CB -0.330 32.259 32.600 -0.018 0.000 1.361 68 M HN 0.233 nan 8.290 nan 0.000 0.408 69 A N 0.110 122.920 122.820 -0.018 0.000 2.019 69 A HA -0.071 4.253 4.320 0.007 0.000 0.219 69 A C 1.979 179.555 177.584 -0.013 0.000 1.164 69 A CA 1.218 53.244 52.037 -0.019 0.000 0.644 69 A CB -0.773 18.212 19.000 -0.025 0.000 0.805 69 A HN 0.495 nan 8.150 nan 0.000 0.449 70 L N -1.400 119.818 121.223 -0.009 0.000 2.558 70 L HA 0.198 4.542 4.340 0.007 0.000 0.225 70 L C 1.555 178.421 176.870 -0.005 0.000 1.128 70 L CA 0.498 55.336 54.840 -0.004 0.000 0.868 70 L CB -0.160 41.899 42.059 0.000 0.000 1.006 70 L HN 0.554 nan 8.230 nan 0.000 0.454 71 G N 0.548 109.342 108.800 -0.009 0.000 2.160 71 G HA2 -0.235 3.729 3.960 0.007 0.000 0.244 71 G HA3 -0.235 3.729 3.960 0.007 0.000 0.244 71 G C 0.153 175.047 174.900 -0.011 0.000 1.022 71 G CA -0.027 45.068 45.100 -0.009 0.000 0.741 71 G HN 0.083 nan 8.290 nan 0.000 0.508 72 V N 0.211 120.117 119.914 -0.013 0.000 2.585 72 V HA 0.608 4.732 4.120 0.007 0.000 0.296 72 V C 1.170 177.252 176.094 -0.019 0.000 1.035 72 V CA 1.234 63.524 62.300 -0.018 0.000 1.084 72 V CB 1.025 32.836 31.823 -0.020 0.000 0.953 72 V HN 1.239 nan 8.190 nan 0.000 0.483 73 G N 5.437 114.224 108.800 -0.021 0.000 2.634 73 G HA2 0.546 4.510 3.960 0.007 0.000 0.309 73 G HA3 0.546 4.510 3.960 0.007 0.000 0.309 73 G C -3.388 171.497 174.900 -0.024 0.000 1.299 73 G CA -1.115 43.973 45.100 -0.021 0.000 0.798 73 G HN 0.452 nan 8.290 nan 0.000 0.490 74 P HA 0.292 nan 4.420 nan 0.000 0.264 74 P C 0.952 178.238 177.300 -0.023 0.000 1.183 74 P CA 2.086 65.172 63.100 -0.023 0.000 0.763 74 P CB 0.937 32.626 31.700 -0.019 0.000 0.807 75 G N 1.668 110.452 108.800 -0.026 0.000 2.217 75 G HA2 -0.172 3.792 3.960 0.007 0.000 0.246 75 G HA3 -0.172 3.792 3.960 0.007 0.000 0.246 75 G C -0.058 174.824 174.900 -0.030 0.000 0.990 75 G CA -0.250 44.835 45.100 -0.026 0.000 0.627 75 G HN 0.509 nan 8.290 nan 0.000 0.522 76 D N 0.906 121.286 120.400 -0.033 0.000 2.277 76 D HA 0.605 5.249 4.640 0.007 0.000 0.250 76 D C 0.331 176.600 176.300 -0.051 0.000 1.032 76 D CA -0.089 53.889 54.000 -0.037 0.000 0.947 76 D CB 1.168 41.949 40.800 -0.032 0.000 1.159 76 D HN 0.486 nan 8.370 nan 0.000 0.460 77 E N -0.136 120.029 120.200 -0.058 0.000 2.227 77 E HA 0.567 4.921 4.350 0.007 0.000 0.268 77 E C -1.069 175.486 176.600 -0.075 0.000 0.907 77 E CA -0.935 55.418 56.400 -0.078 0.000 0.786 77 E CB 2.474 32.122 29.700 -0.086 0.000 1.191 77 E HN 0.013 nan 8.360 nan 0.000 0.411 78 V N 3.661 123.519 119.914 -0.092 0.000 2.577 78 V HA 0.350 4.474 4.120 0.007 0.000 0.303 78 V C -0.329 175.705 176.094 -0.099 0.000 1.042 78 V CA -0.665 61.589 62.300 -0.077 0.000 0.872 78 V CB 1.510 33.296 31.823 -0.060 0.000 0.998 78 V HN 0.611 nan 8.190 nan 0.000 0.423 79 I N 3.970 124.496 120.570 -0.074 0.000 2.395 79 I HA 0.479 4.653 4.170 0.007 0.000 0.289 79 I C 0.462 176.560 176.117 -0.031 0.000 1.023 79 I CA 0.550 61.808 61.300 -0.070 0.000 1.350 79 I CB 1.598 39.566 38.000 -0.055 0.000 1.409 79 I HN 0.722 nan 8.210 nan 0.000 0.507 80 T N 6.880 121.432 114.554 -0.004 0.000 2.896 80 T HA 0.528 4.882 4.350 0.007 0.000 0.297 80 T C -2.794 171.991 174.700 0.141 0.000 1.108 80 T CA -2.068 60.070 62.100 0.064 0.000 1.004 80 T CB 2.007 70.924 68.868 0.082 0.000 1.159 80 T HN 0.216 nan 8.240 nan 0.000 0.499 81 P HA 0.214 nan 4.420 nan 0.000 0.269 81 P C 0.894 178.286 177.300 0.153 0.000 1.215 81 P CA 0.070 63.244 63.100 0.124 0.000 0.780 81 P CB 0.310 32.064 31.700 0.090 0.000 0.898 82 G N 1.145 109.998 108.800 0.088 0.000 2.448 82 G HA2 -0.141 3.823 3.960 0.007 0.000 0.218 82 G HA3 -0.141 3.823 3.960 0.007 0.000 0.218 82 G C 0.034 174.892 174.900 -0.071 0.000 1.135 82 G CA 0.140 45.140 45.100 -0.167 0.000 0.784 82 G HN 0.519 nan 8.290 nan 0.000 0.543 83 F N 1.698 121.607 119.950 -0.069 0.000 2.308 83 F HA 0.613 5.144 4.527 0.006 0.000 0.370 83 F C -0.063 175.742 175.800 0.008 0.000 1.100 83 F CA -0.344 57.653 58.000 -0.006 0.000 1.108 83 F CB 1.463 40.504 39.000 0.068 0.000 1.293 83 F HN -0.004 nan 8.300 nan 0.000 0.478 84 T N 3.694 117.983 114.554 -0.441 0.000 2.652 84 T HA 0.151 4.505 4.350 0.007 0.000 0.303 84 T C -1.876 172.331 174.700 -0.821 0.000 1.738 84 T CA -0.531 61.308 62.100 -0.436 0.000 0.969 84 T CB 0.154 68.924 68.868 -0.163 0.000 1.778 84 T HN 0.320 nan 8.240 nan 0.000 0.494 85 Y N 1.404 121.178 120.300 -0.877 0.000 2.379 85 Y HA 0.397 4.950 4.550 0.006 0.000 0.337 85 Y C 1.503 177.146 175.900 -0.429 0.000 1.238 85 Y CA 0.383 57.985 58.100 -0.830 0.000 1.405 85 Y CB 0.833 39.034 38.460 -0.432 0.000 1.310 85 Y HN 0.368 nan 8.280 nan 0.000 0.569 86 V N 5.401 124.663 119.914 -1.088 0.000 2.568 86 V HA -0.270 3.854 4.120 0.007 0.000 0.253 86 V C 1.981 177.809 176.094 -0.442 0.000 1.072 86 V CA 2.187 64.086 62.300 -0.668 0.000 1.084 86 V CB -1.110 30.335 31.823 -0.630 0.000 0.676 86 V HN 1.010 nan 8.190 nan 0.000 0.469 87 A N 0.176 122.731 122.820 -0.442 0.000 1.948 87 A HA -0.296 4.028 4.320 0.007 0.000 0.220 87 A C 2.495 180.036 177.584 -0.070 0.000 1.177 87 A CA 2.891 54.850 52.037 -0.129 0.000 0.636 87 A CB -1.205 17.845 19.000 0.085 0.000 0.815 87 A HN 0.757 nan 8.150 nan 0.000 0.449 88 T N -2.744 111.772 114.554 -0.063 0.000 2.788 88 T HA 0.103 4.457 4.350 0.007 0.000 0.268 88 T C 1.743 176.431 174.700 -0.019 0.000 1.044 88 T CA 1.880 63.967 62.100 -0.021 0.000 1.139 88 T CB -0.366 68.498 68.868 -0.007 0.000 0.867 88 T HN 0.625 nan 8.240 nan 0.000 0.454 89 A N 0.671 123.477 122.820 -0.023 0.000 2.063 89 A HA 0.297 4.621 4.320 0.007 0.000 0.211 89 A C 2.234 179.796 177.584 -0.036 0.000 1.177 89 A CA 0.842 52.877 52.037 -0.003 0.000 0.759 89 A CB -0.446 18.625 19.000 0.118 0.000 0.857 89 A HN 0.607 nan 8.150 nan 0.000 0.468 90 E N 0.559 120.719 120.200 -0.067 0.000 2.110 90 E HA -0.198 4.156 4.350 0.007 0.000 0.193 90 E C 2.007 178.576 176.600 -0.051 0.000 0.988 90 E CA 1.912 58.270 56.400 -0.070 0.000 0.804 90 E CB -0.101 29.534 29.700 -0.109 0.000 0.745 90 E HN 0.710 nan 8.360 nan 0.000 0.458 91 T N -1.812 112.715 114.554 -0.045 0.000 2.857 91 T HA -0.066 4.288 4.350 0.007 0.000 0.266 91 T C 2.019 176.699 174.700 -0.033 0.000 1.048 91 T CA 1.066 63.147 62.100 -0.033 0.000 1.139 91 T CB -0.493 68.360 68.868 -0.025 0.000 0.874 91 T HN 0.011 nan 8.240 nan 0.000 0.455 92 V N 2.575 122.466 119.914 -0.038 0.000 2.255 92 V HA -0.141 3.983 4.120 0.007 0.000 0.247 92 V C 3.299 179.366 176.094 -0.046 0.000 1.051 92 V CA 1.884 64.157 62.300 -0.045 0.000 1.018 92 V CB -1.545 30.241 31.823 -0.062 0.000 0.641 92 V HN 0.687 nan 8.190 nan 0.000 0.445 93 A N -0.184 122.608 122.820 -0.046 0.000 1.902 93 A HA -0.198 4.126 4.320 0.007 0.000 0.217 93 A C 2.179 179.743 177.584 -0.033 0.000 1.181 93 A CA 2.071 54.084 52.037 -0.041 0.000 0.623 93 A CB -0.634 18.344 19.000 -0.037 0.000 0.818 93 A HN 0.477 nan 8.150 nan 0.000 0.443 94 L N -0.221 120.983 121.223 -0.032 0.000 2.081 94 L HA -0.115 4.229 4.340 0.007 0.000 0.212 94 L C 1.979 178.835 176.870 -0.024 0.000 1.080 94 L CA 1.769 56.594 54.840 -0.026 0.000 0.754 94 L CB -0.383 41.661 42.059 -0.025 0.000 0.893 94 L HN 0.394 nan 8.230 nan 0.000 0.433 95 L N -0.671 120.537 121.223 -0.026 0.000 2.610 95 L HA 0.168 4.512 4.340 0.007 0.000 0.232 95 L C 1.654 178.510 176.870 -0.025 0.000 1.149 95 L CA 0.608 55.433 54.840 -0.024 0.000 0.872 95 L CB -0.714 41.331 42.059 -0.024 0.000 0.992 95 L HN 0.605 nan 8.230 nan 0.000 0.447 96 G N -0.482 108.301 108.800 -0.028 0.000 2.175 96 G HA2 -0.250 3.714 3.960 0.007 0.000 0.244 96 G HA3 -0.250 3.714 3.960 0.007 0.000 0.244 96 G C 0.380 175.260 174.900 -0.033 0.000 0.982 96 G CA 0.006 45.090 45.100 -0.028 0.000 0.641 96 G HN 0.497 nan 8.290 nan 0.000 0.527 97 A N -0.211 122.586 122.820 -0.039 0.000 2.246 97 A HA 0.745 5.069 4.320 0.007 0.000 0.291 97 A C 0.480 178.026 177.584 -0.064 0.000 1.103 97 A CA 0.441 52.449 52.037 -0.048 0.000 0.844 97 A CB 0.645 19.616 19.000 -0.048 0.000 1.136 97 A HN 0.631 nan 8.150 nan 0.000 0.500 98 K N 0.990 121.343 120.400 -0.079 0.000 2.265 98 K HA 0.443 4.767 4.320 0.007 0.000 0.267 98 K C -2.788 173.716 176.600 -0.159 0.000 0.994 98 K CA -2.037 54.186 56.287 -0.107 0.000 0.860 98 K CB 0.974 33.416 32.500 -0.097 0.000 1.099 98 K HN 0.315 nan 8.250 nan 0.000 0.448 99 P HA 0.023 nan 4.420 nan 0.000 0.271 99 P C -1.076 175.907 177.300 -0.528 0.000 1.216 99 P CA -0.388 62.491 63.100 -0.368 0.000 0.771 99 P CB 0.953 32.388 31.700 -0.442 0.000 0.864 100 V N 5.136 124.777 119.914 -0.456 0.000 2.407 100 V HA 0.264 4.388 4.120 0.007 0.000 0.291 100 V C -0.581 175.320 176.094 -0.322 0.000 1.018 100 V CA -0.569 61.510 62.300 -0.370 0.000 0.842 100 V CB 0.576 32.286 31.823 -0.187 0.000 0.996 100 V HN 0.357 nan 8.190 nan 0.000 0.426 101 Y N 3.549 123.834 120.300 -0.025 0.000 2.304 101 Y HA 0.607 5.160 4.550 0.006 0.000 0.328 101 Y C 0.300 176.190 175.900 -0.017 0.000 1.123 101 Y CA -0.715 57.374 58.100 -0.018 0.000 1.218 101 Y CB 1.443 39.897 38.460 -0.009 0.000 1.207 101 Y HN 0.342 nan 8.280 nan 0.000 0.495 102 V N 3.107 123.116 119.914 0.158 0.000 2.680 102 V HA 0.243 4.367 4.120 0.007 0.000 0.309 102 V C -0.220 175.919 176.094 0.074 0.000 1.052 102 V CA -1.074 61.273 62.300 0.078 0.000 0.908 102 V CB 2.016 33.857 31.823 0.030 0.000 1.001 102 V HN 0.670 nan 8.190 nan 0.000 0.431 103 D N 1.729 122.154 120.400 0.042 0.000 2.377 103 D HA 0.405 5.049 4.640 0.007 0.000 0.245 103 D C -0.073 176.236 176.300 0.014 0.000 1.196 103 D CA -0.058 53.958 54.000 0.028 0.000 0.962 103 D CB 1.128 41.930 40.800 0.003 0.000 1.127 103 D HN 0.512 nan 8.370 nan 0.000 0.471 104 I N -1.560 119.015 120.570 0.008 0.000 2.924 104 I HA 0.385 4.559 4.170 0.007 0.000 0.316 104 I C 0.289 176.364 176.117 -0.069 0.000 1.014 104 I CA -0.928 60.369 61.300 -0.004 0.000 1.106 104 I CB 1.046 39.078 38.000 0.054 0.000 1.311 104 I HN 0.074 nan 8.210 nan 0.000 0.502 105 D N 3.879 124.222 120.400 -0.095 0.000 2.351 105 D HA 0.183 4.827 4.640 0.007 0.000 0.251 105 D C -1.751 174.386 176.300 -0.271 0.000 1.137 105 D CA -1.956 51.947 54.000 -0.161 0.000 0.879 105 D CB 1.762 42.477 40.800 -0.142 0.000 1.181 105 D HN 0.377 nan 8.370 nan 0.000 0.448 106 P HA -0.029 nan 4.420 nan 0.000 0.226 106 P C 0.838 177.755 177.300 -0.638 0.000 1.153 106 P CA 0.729 63.583 63.100 -0.410 0.000 0.777 106 P CB 0.593 32.132 31.700 -0.270 0.000 0.794 107 R N -0.164 120.003 120.500 -0.556 0.000 2.087 107 R HA 0.043 4.387 4.340 0.007 0.000 0.216 107 R C 2.393 178.460 176.300 -0.388 0.000 1.114 107 R CA 1.863 57.646 56.100 -0.528 0.000 1.002 107 R CB -1.127 28.704 30.300 -0.782 0.000 0.903 107 R HN 0.224 nan 8.270 nan 0.000 0.445 108 T N -3.099 111.315 114.554 -0.234 0.000 3.057 108 T HA 0.015 4.369 4.350 0.007 0.000 0.254 108 T C 0.271 175.040 174.700 0.114 0.000 1.094 108 T CA 0.117 62.251 62.100 0.056 0.000 1.088 108 T CB -0.121 68.818 68.868 0.118 0.000 0.934 108 T HN 0.384 nan 8.240 nan 0.000 0.497 109 Y N 0.403 120.732 120.300 0.047 0.000 4.668 109 Y HA -0.202 4.353 4.550 0.010 0.000 0.234 109 Y C 0.279 176.210 175.900 0.052 0.000 1.056 109 Y CA 0.265 58.394 58.100 0.047 0.000 2.025 109 Y CB -2.670 35.865 38.460 0.125 0.000 1.613 109 Y HN 0.333 nan 8.280 nan 0.000 0.653 110 N N 0.585 119.341 118.700 0.094 0.000 2.443 110 N HA 0.430 5.174 4.740 0.007 0.000 0.293 110 N C -0.282 175.228 175.510 -0.001 0.000 1.159 110 N CA -0.944 52.133 53.050 0.045 0.000 0.904 110 N CB 1.277 39.768 38.487 0.007 0.000 1.214 110 N HN 0.223 nan 8.380 nan 0.000 0.513 111 L N 1.088 122.298 121.223 -0.022 0.000 2.667 111 L HA -0.097 4.247 4.340 0.007 0.000 0.278 111 L C 0.120 176.953 176.870 -0.061 0.000 1.217 111 L CA 0.384 55.202 54.840 -0.036 0.000 0.935 111 L CB 0.171 42.194 42.059 -0.061 0.000 1.193 111 L HN 0.440 nan 8.230 nan 0.000 0.493 112 D N 7.907 128.280 120.400 -0.044 0.000 2.336 112 D HA 0.129 4.773 4.640 0.007 0.000 0.249 112 D C -1.485 174.787 176.300 -0.048 0.000 1.213 112 D CA -2.115 51.854 54.000 -0.051 0.000 0.870 112 D CB 1.326 42.098 40.800 -0.048 0.000 1.076 112 D HN 0.341 nan 8.370 nan 0.000 0.483 113 P HA -0.161 nan 4.420 nan 0.000 0.221 113 P C 0.889 178.177 177.300 -0.021 0.000 1.145 113 P CA 0.976 64.051 63.100 -0.042 0.000 0.795 113 P CB 0.339 32.014 31.700 -0.041 0.000 0.775 114 Q N -0.777 119.010 119.800 -0.021 0.000 2.488 114 Q HA 0.054 4.398 4.340 0.007 0.000 0.211 114 Q C 1.794 177.786 176.000 -0.013 0.000 0.967 114 Q CA 0.641 56.436 55.803 -0.013 0.000 0.926 114 Q CB -0.207 28.520 28.738 -0.018 0.000 0.992 114 Q HN 0.376 nan 8.270 nan 0.000 0.506 115 L N -0.470 120.743 121.223 -0.018 0.000 2.664 115 L HA 0.048 4.392 4.340 0.007 0.000 0.233 115 L C 1.671 178.531 176.870 -0.016 0.000 1.113 115 L CA -0.144 54.687 54.840 -0.015 0.000 0.896 115 L CB 0.129 42.179 42.059 -0.015 0.000 1.163 115 L HN 0.188 nan 8.230 nan 0.000 0.497 116 L N 0.607 121.819 121.223 -0.018 0.000 2.044 116 L HA -0.138 4.206 4.340 0.007 0.000 0.205 116 L C 2.317 179.167 176.870 -0.033 0.000 1.075 116 L CA 1.958 56.783 54.840 -0.025 0.000 0.747 116 L CB -0.338 41.706 42.059 -0.025 0.000 0.903 116 L HN 0.240 nan 8.230 nan 0.000 0.435 117 E N -0.418 119.774 120.200 -0.012 0.000 2.153 117 E HA -0.213 4.141 4.350 0.007 0.000 0.194 117 E C 2.047 178.613 176.600 -0.056 0.000 0.988 117 E CA 1.075 57.465 56.400 -0.017 0.000 0.811 117 E CB -0.200 29.538 29.700 0.062 0.000 0.746 117 E HN 0.622 nan 8.360 nan 0.000 0.466 118 A N 0.574 123.375 122.820 -0.032 0.000 2.070 118 A HA -0.045 4.279 4.320 0.007 0.000 0.220 118 A C 2.195 179.745 177.584 -0.056 0.000 1.159 118 A CA 1.488 53.505 52.037 -0.034 0.000 0.656 118 A CB -0.447 18.543 19.000 -0.018 0.000 0.800 118 A HN 0.383 nan 8.150 nan 0.000 0.453 119 A N -0.844 121.934 122.820 -0.069 0.000 2.178 119 A HA 0.399 4.723 4.320 0.007 0.000 0.211 119 A C 0.816 178.329 177.584 -0.118 0.000 1.157 119 A CA -0.181 51.810 52.037 -0.076 0.000 0.780 119 A CB -0.216 18.749 19.000 -0.058 0.000 0.828 119 A HN 0.430 nan 8.150 nan 0.000 0.476 120 I N 1.600 122.062 120.570 -0.181 0.000 2.529 120 I HA 0.254 4.428 4.170 0.007 0.000 0.284 120 I C 0.847 176.823 176.117 -0.234 0.000 1.082 120 I CA 0.199 61.334 61.300 -0.276 0.000 1.406 120 I CB 1.357 39.027 38.000 -0.550 0.000 1.405 120 I HN 0.362 nan 8.210 nan 0.000 0.548 121 T N 2.311 116.753 114.554 -0.186 0.000 2.804 121 T HA 0.431 4.785 4.350 0.007 0.000 0.290 121 T C -2.401 172.244 174.700 -0.091 0.000 1.099 121 T CA -1.596 60.434 62.100 -0.117 0.000 1.011 121 T CB 1.707 70.527 68.868 -0.080 0.000 1.291 121 T HN 0.194 nan 8.240 nan 0.000 0.523 122 P HA 0.170 nan 4.420 nan 0.000 0.230 122 P C 0.986 178.272 177.300 -0.024 0.000 1.158 122 P CA 0.510 63.599 63.100 -0.019 0.000 0.769 122 P CB 0.039 31.737 31.700 -0.003 0.000 0.807 123 R N -1.600 118.876 120.500 -0.039 0.000 2.300 123 R HA 0.122 4.466 4.340 0.007 0.000 0.199 123 R C 0.263 176.536 176.300 -0.045 0.000 0.920 123 R CA 0.262 56.340 56.100 -0.038 0.000 1.046 123 R CB -0.347 29.928 30.300 -0.042 0.000 0.984 123 R HN 0.099 nan 8.270 nan 0.000 0.493 124 T N 1.373 115.892 114.554 -0.060 0.000 2.784 124 T HA 0.033 4.387 4.350 0.007 0.000 0.291 124 T C 0.828 175.506 174.700 -0.037 0.000 0.942 124 T CA 0.356 62.417 62.100 -0.064 0.000 1.161 124 T CB 1.286 70.094 68.868 -0.100 0.000 0.885 124 T HN 0.041 nan 8.240 nan 0.000 0.534 125 K N 1.764 122.146 120.400 -0.030 0.000 2.348 125 K HA 0.529 4.853 4.320 0.007 0.000 0.194 125 K C 0.325 176.922 176.600 -0.005 0.000 1.052 125 K CA 0.090 56.368 56.287 -0.014 0.000 1.004 125 K CB 0.628 33.117 32.500 -0.017 0.000 0.873 125 K HN 0.736 nan 8.250 nan 0.000 0.523 126 A N 0.023 122.837 122.820 -0.011 0.000 2.608 126 A HA 0.595 4.919 4.320 0.007 0.000 0.292 126 A C -1.687 175.895 177.584 -0.003 0.000 1.066 126 A CA -0.771 51.268 52.037 0.003 0.000 0.676 126 A CB 0.899 19.902 19.000 0.006 0.000 1.277 126 A HN 0.087 nan 8.150 nan 0.000 0.413 127 I N 1.060 121.640 120.570 0.017 0.000 2.436 127 I HA 0.449 4.623 4.170 0.007 0.000 0.289 127 I C -0.877 175.266 176.117 0.043 0.000 1.010 127 I CA -0.241 61.069 61.300 0.016 0.000 1.098 127 I CB 1.897 39.907 38.000 0.017 0.000 1.266 127 I HN 0.495 nan 8.210 nan 0.000 0.434 128 I N 7.882 128.473 120.570 0.035 0.000 2.621 128 I HA 0.304 4.478 4.170 0.007 0.000 0.276 128 I C -2.446 173.705 176.117 0.056 0.000 1.118 128 I CA -1.781 59.555 61.300 0.060 0.000 1.159 128 I CB 0.647 38.673 38.000 0.043 0.000 1.357 128 I HN 0.197 nan 8.210 nan 0.000 0.513 129 P HA 0.157 nan 4.420 nan 0.000 0.275 129 P C -0.335 177.011 177.300 0.078 0.000 1.228 129 P CA -0.138 62.958 63.100 -0.006 0.000 0.786 129 P CB 1.123 32.688 31.700 -0.226 0.000 0.927 130 V N 1.875 121.814 119.914 0.042 0.000 2.547 130 V HA 0.257 4.381 4.120 0.007 0.000 0.299 130 V C 0.518 176.656 176.094 0.074 0.000 1.040 130 V CA -0.274 62.070 62.300 0.072 0.000 0.913 130 V CB 1.589 33.436 31.823 0.039 0.000 0.992 130 V HN 0.417 nan 8.190 nan 0.000 0.449 131 S N 4.612 120.385 115.700 0.120 0.000 3.489 131 S HA 0.354 4.828 4.470 0.007 0.000 0.227 131 S C -0.272 174.374 174.600 0.078 0.000 1.360 131 S CA -0.288 57.985 58.200 0.122 0.000 0.934 131 S CB -0.270 63.036 63.200 0.177 0.000 1.410 131 S HN 0.498 nan 8.310 nan 0.000 0.483 132 L N 3.196 124.432 121.223 0.021 0.000 2.439 132 L HA 0.274 4.618 4.340 0.007 0.000 0.269 132 L C 0.088 176.947 176.870 -0.019 0.000 1.179 132 L CA 0.518 55.299 54.840 -0.098 0.000 0.828 132 L CB -0.444 41.442 42.059 -0.288 0.000 1.106 132 L HN 0.672 nan 8.230 nan 0.000 0.467 133 Y N 2.592 122.947 120.300 0.091 0.000 4.753 133 Y HA -0.188 4.366 4.550 0.006 0.000 0.232 133 Y C 1.440 177.365 175.900 0.042 0.000 1.029 133 Y CA 1.138 59.272 58.100 0.057 0.000 1.996 133 Y CB -2.163 36.326 38.460 0.049 0.000 1.602 133 Y HN 0.904 nan 8.280 nan 0.000 0.621 134 G N -0.642 108.266 108.800 0.180 0.000 2.176 134 G HA2 -0.279 3.685 3.960 0.007 0.000 0.232 134 G HA3 -0.279 3.685 3.960 0.007 0.000 0.232 134 G C -0.016 174.919 174.900 0.057 0.000 0.986 134 G CA 0.120 45.293 45.100 0.122 0.000 0.643 134 G HN 0.653 nan 8.290 nan 0.000 0.522 135 Q N 0.300 120.140 119.800 0.066 0.000 2.307 135 Q HA 0.572 4.916 4.340 0.007 0.000 0.262 135 Q C 0.372 176.434 176.000 0.102 0.000 0.961 135 Q CA -0.718 55.118 55.803 0.054 0.000 0.882 135 Q CB 0.929 29.694 28.738 0.045 0.000 1.264 135 Q HN 0.339 nan 8.270 nan 0.000 0.446 136 C N 3.207 122.585 119.300 0.131 0.000 2.662 136 C HA 0.443 4.907 4.460 0.007 0.000 0.420 136 C C 1.004 176.056 174.990 0.102 0.000 1.314 136 C CA -0.447 58.675 59.018 0.174 0.000 1.963 136 C CB -0.499 27.370 27.740 0.214 0.000 2.686 136 C HN 0.912 nan 8.230 nan 0.000 0.609 137 A N 2.239 125.065 122.820 0.010 0.000 2.366 137 A HA 0.207 4.531 4.320 0.007 0.000 0.250 137 A C 0.589 177.898 177.584 -0.457 0.000 1.099 137 A CA -0.020 51.844 52.037 -0.289 0.000 0.794 137 A CB 0.117 18.763 19.000 -0.590 0.000 1.056 137 A HN 0.862 nan 8.150 nan 0.000 0.499 138 D N 0.437 120.618 120.400 -0.366 0.000 2.545 138 D HA 0.188 4.832 4.640 0.007 0.000 0.227 138 D C 0.270 176.351 176.300 -0.364 0.000 1.150 138 D CA 0.061 53.941 54.000 -0.201 0.000 1.046 138 D CB -0.793 39.995 40.800 -0.020 0.000 1.098 138 D HN 0.368 nan 8.370 nan 0.000 0.502 139 F N 0.642 120.266 119.950 -0.544 0.000 2.293 139 F HA -0.088 4.441 4.527 0.005 0.000 0.300 139 F C 2.034 177.792 175.800 -0.071 0.000 1.086 139 F CA 0.648 58.454 58.000 -0.323 0.000 1.375 139 F CB 0.163 38.902 39.000 -0.434 0.000 1.045 139 F HN 0.225 nan 8.300 nan 0.000 0.516 140 D N -0.002 120.546 120.400 0.245 0.000 2.117 140 D HA -0.125 4.519 4.640 0.007 0.000 0.198 140 D C 2.384 178.764 176.300 0.134 0.000 0.982 140 D CA 1.372 55.515 54.000 0.239 0.000 0.828 140 D CB -0.557 40.416 40.800 0.288 0.000 0.967 140 D HN 0.229 nan 8.370 nan 0.000 0.464 141 A N 0.650 123.530 122.820 0.101 0.000 1.902 141 A HA -0.122 4.202 4.320 0.007 0.000 0.217 141 A C 2.363 179.961 177.584 0.023 0.000 1.181 141 A CA 0.884 52.952 52.037 0.051 0.000 0.623 141 A CB -0.649 18.371 19.000 0.034 0.000 0.818 141 A HN 0.181 nan 8.150 nan 0.000 0.443 142 I N -0.047 120.510 120.570 -0.021 0.000 2.252 142 I HA -0.219 3.955 4.170 0.007 0.000 0.245 142 I C 2.060 178.204 176.117 0.045 0.000 1.102 142 I CA 1.033 62.314 61.300 -0.032 0.000 1.385 142 I CB -0.406 37.498 38.000 -0.161 0.000 1.064 142 I HN 0.271 nan 8.210 nan 0.000 0.414 143 N N 1.251 120.005 118.700 0.090 0.000 2.166 143 N HA -0.135 4.609 4.740 0.007 0.000 0.186 143 N C 1.908 177.470 175.510 0.088 0.000 1.019 143 N CA 1.577 54.694 53.050 0.112 0.000 0.856 143 N CB -0.430 38.139 38.487 0.137 0.000 0.993 143 N HN 0.347 nan 8.380 nan 0.000 0.426 144 A N 1.139 124.006 122.820 0.078 0.000 1.908 144 A HA -0.088 4.236 4.320 0.007 0.000 0.218 144 A C 2.326 179.949 177.584 0.066 0.000 1.181 144 A CA 0.980 53.054 52.037 0.063 0.000 0.627 144 A CB -0.630 18.403 19.000 0.055 0.000 0.818 144 A HN 0.222 nan 8.150 nan 0.000 0.445 145 I N -0.474 120.145 120.570 0.082 0.000 2.202 145 I HA -0.229 3.945 4.170 0.007 0.000 0.242 145 I C 2.957 179.191 176.117 0.194 0.000 1.091 145 I CA 1.038 62.416 61.300 0.129 0.000 1.368 145 I CB -0.339 37.726 38.000 0.108 0.000 1.058 145 I HN 0.337 nan 8.210 nan 0.000 0.410 146 A N -0.341 122.565 122.820 0.144 0.000 1.972 146 A HA -0.223 4.101 4.320 0.007 0.000 0.219 146 A C 2.468 180.144 177.584 0.153 0.000 1.169 146 A CA 2.076 54.207 52.037 0.158 0.000 0.635 146 A CB -0.732 18.331 19.000 0.106 0.000 0.810 146 A HN 0.394 nan 8.150 nan 0.000 0.446 147 S N -0.437 115.322 115.700 0.099 0.000 2.399 147 S HA -0.158 4.316 4.470 0.007 0.000 0.231 147 S C 1.926 176.534 174.600 0.013 0.000 1.022 147 S CA 1.581 59.816 58.200 0.058 0.000 0.983 147 S CB -0.349 62.876 63.200 0.042 0.000 0.803 147 S HN 0.598 nan 8.310 nan 0.000 0.480 148 K N -0.774 119.610 120.400 -0.027 0.000 2.211 148 K HA -0.108 4.216 4.320 0.007 0.000 0.204 148 K C 0.686 177.058 176.600 -0.381 0.000 1.047 148 K CA 1.413 57.557 56.287 -0.238 0.000 0.935 148 K CB -0.158 32.118 32.500 -0.373 0.000 0.728 148 K HN 0.574 nan 8.250 nan 0.000 0.452 149 Y N -1.183 119.124 120.300 0.011 0.000 2.527 149 Y HA 0.215 4.768 4.550 0.005 0.000 0.247 149 Y C 1.070 176.976 175.900 0.010 0.000 1.138 149 Y CA 0.018 58.123 58.100 0.008 0.000 1.228 149 Y CB 1.337 39.800 38.460 0.006 0.000 1.252 149 Y HN 0.120 nan 8.280 nan 0.000 0.531 150 G N 1.519 110.391 108.800 0.119 0.000 2.176 150 G HA2 -0.304 3.660 3.960 0.007 0.000 0.252 150 G HA3 -0.304 3.660 3.960 0.007 0.000 0.252 150 G C -0.088 174.863 174.900 0.085 0.000 1.024 150 G CA 0.155 45.304 45.100 0.082 0.000 0.755 150 G HN 0.341 nan 8.290 nan 0.000 0.507 151 I N 2.012 122.645 120.570 0.105 0.000 2.331 151 I HA 0.310 4.484 4.170 0.007 0.000 0.292 151 I C -1.529 174.628 176.117 0.066 0.000 0.998 151 I CA -2.459 58.887 61.300 0.076 0.000 1.267 151 I CB 1.487 39.528 38.000 0.069 0.000 1.386 151 I HN -0.081 nan 8.210 nan 0.000 0.476 152 P HA 0.116 nan 4.420 nan 0.000 0.271 152 P C -0.756 176.581 177.300 0.062 0.000 1.216 152 P CA -0.132 63.000 63.100 0.053 0.000 0.776 152 P CB 1.131 32.855 31.700 0.039 0.000 0.881 153 V N 4.778 124.740 119.914 0.079 0.000 2.384 153 V HA 0.348 4.472 4.120 0.007 0.000 0.287 153 V C 0.458 176.616 176.094 0.108 0.000 1.020 153 V CA -0.517 61.850 62.300 0.112 0.000 0.850 153 V CB 1.268 33.192 31.823 0.169 0.000 0.987 153 V HN 0.380 nan 8.190 nan 0.000 0.436 154 I N 4.011 124.648 120.570 0.110 0.000 2.330 154 I HA 0.359 4.533 4.170 0.007 0.000 0.289 154 I C 0.377 176.578 176.117 0.139 0.000 1.001 154 I CA -0.308 61.048 61.300 0.093 0.000 1.193 154 I CB 1.491 39.531 38.000 0.067 0.000 1.345 154 I HN 0.671 nan 8.210 nan 0.000 0.461 155 E N 5.869 126.130 120.200 0.101 0.000 2.257 155 E HA -0.015 4.339 4.350 0.007 0.000 0.278 155 E C -0.560 176.119 176.600 0.132 0.000 1.049 155 E CA -0.526 55.967 56.400 0.156 0.000 0.876 155 E CB 0.722 30.346 29.700 -0.128 0.000 1.035 155 E HN 0.415 nan 8.360 nan 0.000 0.419 156 D N 4.144 124.636 120.400 0.153 0.000 2.435 156 D HA 0.114 4.758 4.640 0.007 0.000 0.230 156 D C -0.210 176.162 176.300 0.121 0.000 1.215 156 D CA -0.065 54.001 54.000 0.110 0.000 0.947 156 D CB 0.532 41.383 40.800 0.084 0.000 1.048 156 D HN 0.473 nan 8.370 nan 0.000 0.512 157 A N 3.283 126.175 122.820 0.120 0.000 2.532 157 A HA 0.440 4.764 4.320 0.007 0.000 0.273 157 A C 1.885 179.548 177.584 0.133 0.000 1.342 157 A CA 0.381 52.502 52.037 0.138 0.000 0.929 157 A CB -0.125 18.969 19.000 0.156 0.000 1.051 157 A HN 0.546 nan 8.150 nan 0.000 0.521 158 A N 0.026 122.895 122.820 0.082 0.000 1.948 158 A HA -0.240 4.084 4.320 0.007 0.000 0.220 158 A C 1.912 179.543 177.584 0.079 0.000 1.177 158 A CA 1.865 53.927 52.037 0.040 0.000 0.636 158 A CB -0.287 18.717 19.000 0.007 0.000 0.815 158 A HN 0.622 nan 8.150 nan 0.000 0.449 159 Q N -0.888 118.976 119.800 0.107 0.000 2.282 159 Q HA 0.084 4.428 4.340 0.007 0.000 0.206 159 Q C 1.136 177.251 176.000 0.191 0.000 0.878 159 Q CA 0.612 56.498 55.803 0.140 0.000 0.944 159 Q CB 0.357 29.168 28.738 0.123 0.000 1.100 159 Q HN 0.753 nan 8.270 nan 0.000 0.509 160 S N -1.182 114.641 115.700 0.206 0.000 2.730 160 S HA 0.179 4.653 4.470 0.007 0.000 0.244 160 S C -0.029 174.725 174.600 0.257 0.000 1.022 160 S CA -0.662 57.662 58.200 0.206 0.000 1.014 160 S CB -0.078 63.213 63.200 0.151 0.000 0.963 160 S HN 0.202 nan 8.310 nan 0.000 0.540 161 F N 3.348 123.420 119.950 0.203 0.000 2.608 161 F HA 0.433 4.966 4.527 0.009 0.000 0.380 161 F C 1.567 177.657 175.800 0.485 0.000 1.083 161 F CA 1.673 59.836 58.000 0.270 0.000 1.266 161 F CB 0.119 39.251 39.000 0.221 0.000 1.076 161 F HN 0.448 nan 8.300 nan 0.000 0.574 162 G N 3.190 111.937 108.800 -0.089 0.000 2.225 162 G HA2 -0.184 3.780 3.960 0.007 0.000 0.254 162 G HA3 -0.184 3.780 3.960 0.007 0.000 0.254 162 G C 0.351 175.254 174.900 0.005 0.000 0.988 162 G CA 0.033 45.230 45.100 0.161 0.000 0.625 162 G HN 1.269 nan 8.290 nan 0.000 0.527 163 A N -0.129 122.709 122.820 0.030 0.000 2.386 163 A HA 0.716 5.040 4.320 0.007 0.000 0.246 163 A C 0.674 178.246 177.584 -0.021 0.000 1.089 163 A CA 1.271 53.316 52.037 0.014 0.000 0.790 163 A CB 0.487 19.521 19.000 0.056 0.000 1.042 163 A HN 1.203 nan 8.150 nan 0.000 0.497 164 S N -0.953 114.748 115.700 0.001 0.000 2.542 164 S HA 0.580 5.054 4.470 0.007 0.000 0.293 164 S C -1.520 173.143 174.600 0.105 0.000 1.089 164 S CA -0.236 57.970 58.200 0.010 0.000 0.961 164 S CB 1.378 64.550 63.200 -0.045 0.000 1.062 164 S HN 0.667 nan 8.310 nan 0.000 0.483 165 Y N 2.368 122.654 120.300 -0.022 0.000 2.349 165 Y HA 0.376 4.932 4.550 0.010 0.000 0.324 165 Y C -0.066 175.836 175.900 0.003 0.000 1.005 165 Y CA -0.812 57.298 58.100 0.016 0.000 1.240 165 Y CB 0.357 38.861 38.460 0.074 0.000 1.117 165 Y HN 0.824 nan 8.280 nan 0.000 0.463 166 K N 4.607 124.759 120.400 -0.414 0.000 3.035 166 K HA -0.249 4.075 4.320 0.007 0.000 0.262 166 K C 0.952 177.455 176.600 -0.163 0.000 1.024 166 K CA 1.035 57.118 56.287 -0.340 0.000 0.748 166 K CB -1.699 30.505 32.500 -0.493 0.000 1.247 166 K HN 1.396 nan 8.250 nan 0.000 0.482 167 G N -0.412 108.322 108.800 -0.110 0.000 2.179 167 G HA2 -0.348 3.616 3.960 0.007 0.000 0.260 167 G HA3 -0.348 3.616 3.960 0.007 0.000 0.260 167 G C -0.003 174.855 174.900 -0.070 0.000 0.977 167 G CA 0.823 45.873 45.100 -0.083 0.000 0.641 167 G HN 0.351 nan 8.290 nan 0.000 0.533 168 K N 0.163 120.540 120.400 -0.038 0.000 2.118 168 K HA 0.630 4.954 4.320 0.007 0.000 0.254 168 K C 0.232 176.807 176.600 -0.043 0.000 0.961 168 K CA -1.077 55.190 56.287 -0.034 0.000 0.876 168 K CB 0.852 33.360 32.500 0.015 0.000 1.077 168 K HN -0.014 nan 8.250 nan 0.000 0.440 169 R N 0.733 121.168 120.500 -0.108 0.000 2.459 169 R HA 0.130 4.474 4.340 0.007 0.000 0.281 169 R C 0.155 176.373 176.300 -0.137 0.000 1.050 169 R CA -0.487 55.522 56.100 -0.153 0.000 1.055 169 R CB 1.097 31.239 30.300 -0.263 0.000 1.045 169 R HN 0.634 nan 8.270 nan 0.000 0.495 170 S N 0.254 115.881 115.700 -0.121 0.000 2.558 170 S HA -0.064 4.410 4.470 0.007 0.000 0.291 170 S C 0.513 174.994 174.600 -0.198 0.000 1.306 170 S CA 0.504 58.628 58.200 -0.127 0.000 1.056 170 S CB -0.048 63.125 63.200 -0.044 0.000 0.836 170 S HN 0.707 nan 8.310 nan 0.000 0.504 171 C N 2.708 121.893 119.300 -0.191 0.000 5.277 171 C HA -0.110 4.354 4.460 0.007 0.000 0.225 171 C C 0.819 175.711 174.990 -0.162 0.000 1.237 171 C CA 0.614 59.526 59.018 -0.178 0.000 1.297 171 C CB -2.702 24.817 27.740 -0.368 0.000 1.947 171 C HN 0.967 nan 8.230 nan 0.000 0.642 172 N N 0.039 118.633 118.700 -0.176 0.000 2.433 172 N HA 0.461 5.205 4.740 0.007 0.000 0.270 172 N C 0.431 175.865 175.510 -0.127 0.000 1.354 172 N CA -0.120 52.863 53.050 -0.112 0.000 0.889 172 N CB 0.078 38.508 38.487 -0.095 0.000 1.285 172 N HN 0.606 nan 8.380 nan 0.000 0.503 173 L N -1.087 119.987 121.223 -0.247 0.000 2.858 173 L HA 0.411 4.755 4.340 0.007 0.000 0.251 173 L C 0.085 176.772 176.870 -0.305 0.000 1.149 173 L CA -0.102 54.545 54.840 -0.322 0.000 0.955 173 L CB 0.092 41.747 42.059 -0.674 0.000 1.289 173 L HN 0.195 nan 8.230 nan 0.000 0.542 174 S N -3.628 111.943 115.700 -0.216 0.000 2.661 174 S HA 0.238 4.712 4.470 0.007 0.000 0.268 174 S C 0.580 175.167 174.600 -0.021 0.000 1.162 174 S CA -0.126 58.014 58.200 -0.100 0.000 0.817 174 S CB 1.143 64.264 63.200 -0.132 0.000 1.141 174 S HN -0.071 nan 8.310 nan 0.000 0.477 175 T N 0.399 114.968 114.554 0.025 0.000 2.653 175 T HA 0.013 4.367 4.350 0.007 0.000 0.268 175 T C 0.823 175.553 174.700 0.049 0.000 1.035 175 T CA 2.035 64.160 62.100 0.042 0.000 1.154 175 T CB -0.456 68.441 68.868 0.049 0.000 0.862 175 T HN 1.203 nan 8.240 nan 0.000 0.441 176 V N -1.041 118.900 119.914 0.044 0.000 3.204 176 V HA 0.724 4.848 4.120 0.007 0.000 0.298 176 V C -2.067 174.067 176.094 0.066 0.000 1.328 176 V CA -0.474 61.868 62.300 0.070 0.000 1.035 176 V CB 1.992 33.850 31.823 0.058 0.000 1.095 176 V HN 0.509 nan 8.190 nan 0.000 0.442 177 A N 3.108 126.002 122.820 0.123 0.000 2.572 177 A HA 0.908 5.232 4.320 0.007 0.000 0.295 177 A C -1.143 176.558 177.584 0.196 0.000 1.072 177 A CA -0.356 51.763 52.037 0.136 0.000 0.691 177 A CB 1.827 20.899 19.000 0.120 0.000 1.291 177 A HN 1.260 nan 8.150 nan 0.000 0.404 178 C N 0.256 119.648 119.300 0.153 0.000 2.563 178 C HA 0.959 5.423 4.460 0.007 0.000 0.314 178 C C 0.474 175.528 174.990 0.107 0.000 1.199 178 C CA -0.353 58.726 59.018 0.102 0.000 1.564 178 C CB 1.439 29.204 27.740 0.042 0.000 2.173 178 C HN 1.021 nan 8.230 nan 0.000 0.485 179 T N 0.429 114.999 114.554 0.026 0.000 2.838 179 T HA 0.719 5.073 4.350 0.007 0.000 0.292 179 T C -1.077 173.424 174.700 -0.331 0.000 1.113 179 T CA -0.170 61.885 62.100 -0.077 0.000 1.008 179 T CB 1.812 70.690 68.868 0.016 0.000 1.259 179 T HN 0.778 nan 8.240 nan 0.000 0.520 180 S N 0.497 115.984 115.700 -0.355 0.000 2.513 180 S HA 0.679 5.153 4.470 0.007 0.000 0.299 180 S C -1.005 173.324 174.600 -0.452 0.000 1.087 180 S CA -0.583 57.413 58.200 -0.340 0.000 1.012 180 S CB 0.501 63.649 63.200 -0.086 0.000 1.044 180 S HN 0.512 nan 8.310 nan 0.000 0.485 181 F N 3.222 123.173 119.950 0.003 0.000 2.772 181 F HA 0.385 4.915 4.527 0.006 0.000 0.302 181 F C 0.227 176.045 175.800 0.030 0.000 1.136 181 F CA -1.526 56.449 58.000 -0.041 0.000 1.322 181 F CB -0.476 38.454 39.000 -0.117 0.000 0.967 181 F HN 0.585 nan 8.300 nan 0.000 0.513 182 F N 3.437 123.424 119.950 0.062 0.000 2.628 182 F HA 0.088 4.619 4.527 0.006 0.000 0.362 182 F C -1.326 174.524 175.800 0.084 0.000 1.148 182 F CA -1.404 56.629 58.000 0.055 0.000 1.352 182 F CB 0.766 39.767 39.000 0.002 0.000 1.081 182 F HN -0.102 nan 8.300 nan 0.000 0.605 183 P HA -0.101 nan 4.420 nan 0.000 0.220 183 P C -0.143 177.147 177.300 -0.018 0.000 1.148 183 P CA 1.507 64.482 63.100 -0.209 0.000 0.803 183 P CB -0.033 31.491 31.700 -0.293 0.000 0.782 187 L N 1.466 122.603 121.223 -0.143 0.000 2.280 187 L HA 0.793 5.137 4.340 0.007 0.000 0.287 187 L C -0.217 176.615 176.870 -0.062 0.000 1.023 187 L CA -0.174 54.412 54.840 -0.423 0.000 0.819 187 L CB 1.198 42.760 42.059 -0.828 0.000 1.212 187 L HN 0.231 nan 8.230 nan 0.000 0.420 188 G N 3.376 112.125 108.800 -0.086 0.000 2.612 188 G HA2 0.576 4.540 3.960 0.007 0.000 0.298 188 G HA3 0.576 4.540 3.960 0.007 0.000 0.298 188 G C -0.613 174.217 174.900 -0.117 0.000 1.336 188 G CA -0.223 44.884 45.100 0.011 0.000 0.953 188 G HN 0.991 nan 8.290 nan 0.000 0.482 189 C N -0.759 118.497 119.300 -0.073 0.000 2.566 189 C HA 0.743 5.207 4.460 0.007 0.000 0.401 189 C C -0.024 174.969 174.990 0.005 0.000 2.232 189 C CA -0.993 57.923 59.018 -0.170 0.000 1.808 189 C CB 0.318 27.978 27.740 -0.134 0.000 2.068 189 C HN 0.570 nan 8.230 nan 0.000 0.441 190 Y N 1.250 121.495 120.300 -0.092 0.000 2.764 190 Y HA 0.596 5.150 4.550 0.007 0.000 0.350 190 Y C 0.951 176.797 175.900 -0.091 0.000 0.982 190 Y CA 0.032 58.074 58.100 -0.097 0.000 1.431 190 Y CB 0.062 38.477 38.460 -0.075 0.000 1.326 190 Y HN 1.224 nan 8.280 nan 0.000 0.550 191 G N -1.124 107.701 108.800 0.041 0.000 2.335 191 G HA2 0.072 4.036 3.960 0.007 0.000 0.291 191 G HA3 0.072 4.036 3.960 0.007 0.000 0.291 191 G C -1.735 173.169 174.900 0.007 0.000 1.261 191 G CA -0.960 44.145 45.100 0.008 0.000 0.871 191 G HN -0.111 nan 8.290 nan 0.000 0.491 192 D N 0.383 120.818 120.400 0.059 0.000 2.304 192 D HA 0.566 5.210 4.640 0.007 0.000 0.250 192 D C 0.401 176.767 176.300 0.109 0.000 1.107 192 D CA 1.054 55.123 54.000 0.115 0.000 0.885 192 D CB 1.532 42.408 40.800 0.127 0.000 1.192 192 D HN 0.874 nan 8.370 nan 0.000 0.436 193 G N -0.311 108.574 108.800 0.140 0.000 2.646 193 G HA2 0.626 4.590 3.960 0.007 0.000 0.291 193 G HA3 0.626 4.590 3.960 0.007 0.000 0.291 193 G C -0.918 174.025 174.900 0.071 0.000 1.445 193 G CA -0.434 44.767 45.100 0.168 0.000 0.814 193 G HN 0.608 nan 8.290 nan 0.000 0.495 194 G N -1.546 107.249 108.800 -0.008 0.000 2.606 194 G HA2 1.027 4.991 3.960 0.007 0.000 0.300 194 G HA3 1.027 4.991 3.960 0.007 0.000 0.300 194 G C -1.103 173.625 174.900 -0.287 0.000 1.360 194 G CA 0.331 45.203 45.100 -0.379 0.000 0.783 194 G HN 2.033 nan 8.290 nan 0.000 0.484 195 A N -1.109 121.480 122.820 -0.385 0.000 2.599 195 A HA 0.837 5.161 4.320 0.007 0.000 0.290 195 A C -1.688 175.720 177.584 -0.294 0.000 1.101 195 A CA -0.554 51.313 52.037 -0.284 0.000 0.674 195 A CB 1.126 19.970 19.000 -0.261 0.000 1.277 195 A HN 0.950 nan 8.150 nan 0.000 0.419 196 I N 0.079 120.401 120.570 -0.413 0.000 2.582 196 I HA 0.604 4.778 4.170 0.007 0.000 0.292 196 I C -1.504 174.327 176.117 -0.477 0.000 1.066 196 I CA -0.275 60.868 61.300 -0.261 0.000 1.053 196 I CB 2.050 39.971 38.000 -0.132 0.000 1.241 196 I HN 0.548 nan 8.210 nan 0.000 0.421 197 F N 2.735 122.735 119.950 0.083 0.000 2.551 197 F HA 0.757 5.289 4.527 0.008 0.000 0.316 197 F C 0.231 176.091 175.800 0.101 0.000 1.089 197 F CA -0.634 57.437 58.000 0.119 0.000 0.915 197 F CB 2.394 41.478 39.000 0.140 0.000 1.186 197 F HN 0.290 nan 8.300 nan 0.000 0.456 198 T N 0.517 115.259 114.554 0.315 0.000 2.786 198 T HA 0.266 4.620 4.350 0.007 0.000 0.316 198 T C -0.425 174.457 174.700 0.303 0.000 1.503 198 T CA -0.605 61.636 62.100 0.235 0.000 1.019 198 T CB 1.262 70.217 68.868 0.144 0.000 1.415 198 T HN 0.523 nan 8.240 nan 0.000 0.496 199 N N 1.236 120.070 118.700 0.224 0.000 2.254 199 N HA 0.136 4.880 4.740 0.007 0.000 0.190 199 N C -0.252 175.421 175.510 0.273 0.000 1.107 199 N CA -0.020 53.168 53.050 0.230 0.000 0.869 199 N CB 0.320 38.878 38.487 0.119 0.000 0.983 199 N HN 0.606 nan 8.380 nan 0.000 0.487 200 D N 1.295 121.812 120.400 0.195 0.000 2.339 200 D HA 0.001 4.645 4.640 0.007 0.000 0.256 200 D C 0.209 176.554 176.300 0.074 0.000 1.214 200 D CA -0.003 54.068 54.000 0.118 0.000 0.877 200 D CB 0.974 41.810 40.800 0.061 0.000 1.111 200 D HN 0.047 nan 8.370 nan 0.000 0.478 201 D N 3.435 123.901 120.400 0.110 0.000 2.117 201 D HA -0.148 4.496 4.640 0.007 0.000 0.198 201 D C 1.309 177.536 176.300 -0.122 0.000 0.982 201 D CA 1.067 55.081 54.000 0.023 0.000 0.828 201 D CB 0.381 41.256 40.800 0.125 0.000 0.967 201 D HN 0.655 nan 8.370 nan 0.000 0.464 202 E N 0.181 120.351 120.200 -0.051 0.000 2.107 202 E HA -0.106 4.248 4.350 0.007 0.000 0.191 202 E C 2.134 178.683 176.600 -0.085 0.000 0.982 202 E CA 0.111 56.476 56.400 -0.058 0.000 0.809 202 E CB 0.023 29.711 29.700 -0.021 0.000 0.756 202 E HN 0.071 nan 8.360 nan 0.000 0.459 203 L N 1.057 122.234 121.223 -0.076 0.000 2.056 203 L HA -0.091 4.253 4.340 0.007 0.000 0.207 203 L C 2.221 179.009 176.870 -0.136 0.000 1.078 203 L CA 1.781 56.577 54.840 -0.074 0.000 0.749 203 L CB -0.518 41.520 42.059 -0.034 0.000 0.901 203 L HN 0.011 nan 8.230 nan 0.000 0.433 204 A N -1.609 121.058 122.820 -0.256 0.000 1.902 204 A HA -0.213 4.111 4.320 0.007 0.000 0.217 204 A C 2.266 179.663 177.584 -0.312 0.000 1.181 204 A CA 2.327 54.124 52.037 -0.400 0.000 0.623 204 A CB -1.203 17.177 19.000 -1.033 0.000 0.818 204 A HN 0.497 nan 8.150 nan 0.000 0.443 205 T N 0.328 114.714 114.554 -0.279 0.000 2.708 205 T HA -0.046 4.308 4.350 0.007 0.000 0.266 205 T C 2.239 176.877 174.700 -0.103 0.000 1.037 205 T CA 1.697 63.699 62.100 -0.163 0.000 1.146 205 T CB -0.498 68.301 68.868 -0.114 0.000 0.865 205 T HN 0.613 nan 8.240 nan 0.000 0.435 206 A N 1.027 123.794 122.820 -0.089 0.000 1.902 206 A HA -0.043 4.281 4.320 0.007 0.000 0.217 206 A C 2.303 179.851 177.584 -0.059 0.000 1.181 206 A CA 1.310 53.311 52.037 -0.059 0.000 0.623 206 A CB -0.819 18.153 19.000 -0.046 0.000 0.818 206 A HN 0.517 nan 8.150 nan 0.000 0.443 207 I N -1.188 119.336 120.570 -0.076 0.000 2.179 207 I HA -0.259 3.915 4.170 0.007 0.000 0.242 207 I C 2.739 178.816 176.117 -0.066 0.000 1.088 207 I CA 1.754 63.013 61.300 -0.068 0.000 1.357 207 I CB -0.287 37.668 38.000 -0.076 0.000 1.051 207 I HN 0.361 nan 8.210 nan 0.000 0.409 208 R N 0.707 121.161 120.500 -0.077 0.000 2.081 208 R HA -0.221 4.123 4.340 0.007 0.000 0.235 208 R C 2.333 178.609 176.300 -0.040 0.000 1.131 208 R CA 1.670 57.735 56.100 -0.059 0.000 0.960 208 R CB -0.128 30.136 30.300 -0.060 0.000 0.856 208 R HN 0.417 nan 8.270 nan 0.000 0.436 209 Q N 0.162 119.940 119.800 -0.037 0.000 2.030 209 Q HA -0.202 4.142 4.340 0.007 0.000 0.204 209 Q C 2.238 178.233 176.000 -0.008 0.000 0.986 209 Q CA 2.083 57.876 55.803 -0.017 0.000 0.843 209 Q CB -0.228 28.500 28.738 -0.017 0.000 0.904 209 Q HN 0.412 nan 8.270 nan 0.000 0.420 210 I N 0.689 121.246 120.570 -0.021 0.000 2.194 210 I HA -0.297 3.877 4.170 0.007 0.000 0.246 210 I C 2.213 178.303 176.117 -0.044 0.000 1.093 210 I CA 1.104 62.391 61.300 -0.022 0.000 1.355 210 I CB -0.348 37.635 38.000 -0.029 0.000 1.046 210 I HN 0.181 nan 8.210 nan 0.000 0.413 211 A N -0.048 122.740 122.820 -0.053 0.000 2.209 211 A HA -0.024 4.300 4.320 0.007 0.000 0.212 211 A C 1.294 178.820 177.584 -0.096 0.000 1.158 211 A CA 0.887 52.878 52.037 -0.076 0.000 0.742 211 A CB -0.170 18.792 19.000 -0.062 0.000 0.790 211 A HN 0.246 nan 8.150 nan 0.000 0.472 212 R N -0.229 120.237 120.500 -0.056 0.000 2.834 212 R HA 0.194 4.537 4.340 0.007 0.000 0.362 212 R C -0.746 175.623 176.300 0.116 0.000 1.147 212 R CA -0.501 55.598 56.100 -0.003 0.000 1.125 212 R CB -0.722 29.596 30.300 0.030 0.000 1.361 212 R HN 0.580 nan 8.270 nan 0.000 0.598 213 H N -0.245 118.876 119.070 0.084 0.000 2.899 213 H HA -0.187 4.373 4.556 0.007 0.000 0.282 213 H C 0.919 176.373 175.328 0.211 0.000 1.198 213 H CA 1.033 57.172 56.048 0.151 0.000 1.140 213 H CB -1.370 28.538 29.762 0.244 0.000 1.317 213 H HN 0.726 nan 8.280 nan 0.000 0.375 214 G N 0.551 109.450 108.800 0.164 0.000 2.203 214 G HA2 -0.350 3.614 3.960 0.007 0.000 0.263 214 G HA3 -0.350 3.614 3.960 0.007 0.000 0.263 214 G C 0.174 175.115 174.900 0.068 0.000 1.012 214 G CA 0.823 45.986 45.100 0.105 0.000 0.749 214 G HN 0.612 nan 8.290 nan 0.000 0.512 215 Q N -0.052 119.778 119.800 0.049 0.000 2.288 215 Q HA 0.401 4.745 4.340 0.007 0.000 0.254 215 Q C 1.066 177.048 176.000 -0.029 0.000 0.932 215 Q CA 0.130 55.896 55.803 -0.061 0.000 0.902 215 Q CB 0.825 29.512 28.738 -0.084 0.000 1.203 215 Q HN 0.480 nan 8.270 nan 0.000 0.415 216 D N 2.111 122.502 120.400 -0.015 0.000 2.367 216 D HA 0.001 4.645 4.640 0.007 0.000 0.207 216 D C 0.141 176.456 176.300 0.026 0.000 1.034 216 D CA 0.275 54.290 54.000 0.025 0.000 0.861 216 D CB 0.453 41.290 40.800 0.061 0.000 0.943 216 D HN 0.534 nan 8.370 nan 0.000 0.515 217 R N -1.627 118.885 120.500 0.019 0.000 2.747 217 R HA 0.468 4.812 4.340 0.007 0.000 0.272 217 R C -0.971 175.290 176.300 -0.066 0.000 1.032 217 R CA -1.122 54.966 56.100 -0.020 0.000 0.896 217 R CB 1.005 31.296 30.300 -0.015 0.000 1.253 217 R HN -0.170 nan 8.270 nan 0.000 0.461 218 R N 0.834 121.266 120.500 -0.114 0.000 2.538 218 R HA 0.008 4.352 4.340 0.007 0.000 0.282 218 R C -0.575 175.631 176.300 -0.157 0.000 1.009 218 R CA 0.777 56.734 56.100 -0.238 0.000 1.063 218 R CB -0.195 29.897 30.300 -0.346 0.000 0.945 218 R HN 0.793 nan 8.270 nan 0.000 0.414 219 Y N 0.058 120.280 120.300 -0.131 0.000 4.538 219 Y HA -0.387 4.167 4.550 0.007 0.000 0.225 219 Y C -0.023 175.811 175.900 -0.111 0.000 1.074 219 Y CA 0.693 58.738 58.100 -0.093 0.000 1.942 219 Y CB -1.525 36.964 38.460 0.048 0.000 1.618 219 Y HN 0.686 nan 8.280 nan 0.000 0.642 220 H N 1.294 120.215 119.070 -0.249 0.000 2.718 220 H HA 0.250 4.810 4.556 0.007 0.000 0.295 220 H C -0.424 174.739 175.328 -0.275 0.000 1.051 220 H CA -0.581 55.367 56.048 -0.167 0.000 1.260 220 H CB 0.446 30.165 29.762 -0.072 0.000 1.403 220 H HN 0.219 nan 8.280 nan 0.000 0.488 221 H N 7.508 126.484 119.070 -0.157 0.000 2.685 221 H HA 0.069 4.628 4.556 0.006 0.000 0.286 221 H C 1.415 176.606 175.328 -0.229 0.000 1.102 221 H CA -0.161 55.816 56.048 -0.118 0.000 1.254 221 H CB 1.144 30.892 29.762 -0.022 0.000 1.397 221 H HN 0.710 nan 8.280 nan 0.000 0.473 222 I N -0.469 120.002 120.570 -0.166 0.000 3.783 222 I HA 0.246 4.420 4.170 0.007 0.000 0.310 222 I C 0.331 176.416 176.117 -0.053 0.000 1.274 222 I CA 0.298 61.500 61.300 -0.163 0.000 1.294 222 I CB 0.421 38.325 38.000 -0.160 0.000 1.051 222 I HN 0.044 nan 8.210 nan 0.000 0.435 223 R N 0.532 121.025 120.500 -0.011 0.000 2.771 223 R HA 0.564 4.908 4.340 0.007 0.000 0.274 223 R C -1.020 175.297 176.300 0.028 0.000 0.987 223 R CA -1.014 55.089 56.100 0.004 0.000 0.908 223 R CB 2.864 33.165 30.300 0.002 0.000 1.213 223 R HN -0.095 nan 8.270 nan 0.000 0.468 224 V N 2.114 122.038 119.914 0.016 0.000 2.493 224 V HA 0.193 4.317 4.120 0.007 0.000 0.292 224 V C 0.858 176.966 176.094 0.024 0.000 1.016 224 V CA 0.736 63.047 62.300 0.019 0.000 1.097 224 V CB 0.561 32.387 31.823 0.005 0.000 0.947 224 V HN 0.970 nan 8.190 nan 0.000 0.479 225 G N 3.575 112.401 108.800 0.043 0.000 3.211 225 G HA2 0.848 4.812 3.960 0.007 0.000 0.262 225 G HA3 0.848 4.812 3.960 0.007 0.000 0.262 225 G C -0.790 174.104 174.900 -0.009 0.000 1.352 225 G CA -0.009 45.105 45.100 0.023 0.000 1.004 225 G HN 1.110 nan 8.290 nan 0.000 0.559 226 V N -2.686 117.171 119.914 -0.096 0.000 3.181 226 V HA 0.734 4.858 4.120 0.007 0.000 0.308 226 V C -1.185 174.650 176.094 -0.432 0.000 1.214 226 V CA -1.339 60.863 62.300 -0.162 0.000 1.053 226 V CB 2.022 33.786 31.823 -0.097 0.000 1.069 226 V HN 0.627 nan 8.190 nan 0.000 0.441 227 N N 1.698 120.163 118.700 -0.391 0.000 2.558 227 N HA 0.455 5.199 4.740 0.007 0.000 0.233 227 N C -0.872 174.544 175.510 -0.156 0.000 1.038 227 N CA 0.352 53.166 53.050 -0.393 0.000 0.934 227 N CB 0.954 39.352 38.487 -0.148 0.000 1.175 227 N HN 0.896 nan 8.380 nan 0.000 0.512 228 S N 3.895 119.516 115.700 -0.133 0.000 2.383 228 S HA 0.459 4.933 4.470 0.007 0.000 0.196 228 S C -0.821 173.754 174.600 -0.042 0.000 1.364 228 S CA -0.703 57.457 58.200 -0.066 0.000 1.212 228 S CB 0.017 63.179 63.200 -0.062 0.000 1.171 228 S HN 0.528 nan 8.310 nan 0.000 0.456 229 R N 1.626 122.117 120.500 -0.016 0.000 2.711 229 R HA 0.557 4.901 4.340 0.007 0.000 0.284 229 R C -1.180 175.134 176.300 0.023 0.000 0.968 229 R CA -0.998 55.104 56.100 0.004 0.000 0.924 229 R CB 1.656 31.968 30.300 0.019 0.000 1.162 229 R HN 0.437 nan 8.270 nan 0.000 0.465 230 L N 2.381 123.622 121.223 0.029 0.000 2.265 230 L HA 0.237 4.581 4.340 0.007 0.000 0.288 230 L C -0.708 176.185 176.870 0.040 0.000 1.058 230 L CA -0.212 54.655 54.840 0.045 0.000 0.809 230 L CB 0.747 42.841 42.059 0.057 0.000 1.179 230 L HN 0.447 nan 8.230 nan 0.000 0.429 231 D N 3.185 123.612 120.400 0.046 0.000 2.472 231 D HA 0.010 4.654 4.640 0.007 0.000 0.237 231 D C 1.245 177.578 176.300 0.055 0.000 1.141 231 D CA 0.305 54.341 54.000 0.061 0.000 0.875 231 D CB 1.152 41.990 40.800 0.062 0.000 1.192 231 D HN 0.684 nan 8.370 nan 0.000 0.450 232 T N 1.747 116.351 114.554 0.083 0.000 2.699 232 T HA -0.179 4.175 4.350 0.007 0.000 0.268 232 T C 2.084 176.821 174.700 0.061 0.000 1.036 232 T CA 0.825 62.972 62.100 0.079 0.000 1.147 232 T CB -0.117 68.826 68.868 0.125 0.000 0.862 232 T HN 0.331 nan 8.240 nan 0.000 0.446 233 L N 0.565 121.839 121.223 0.083 0.000 2.083 233 L HA -0.133 4.211 4.340 0.007 0.000 0.209 233 L C 3.001 179.872 176.870 0.001 0.000 1.083 233 L CA 1.114 55.986 54.840 0.054 0.000 0.752 233 L CB -0.403 41.702 42.059 0.077 0.000 0.899 233 L HN 0.232 nan 8.230 nan 0.000 0.433 234 Q N -0.679 119.118 119.800 -0.005 0.000 2.172 234 Q HA -0.070 4.274 4.340 0.007 0.000 0.200 234 Q C 2.369 178.297 176.000 -0.120 0.000 0.964 234 Q CA 1.389 57.158 55.803 -0.057 0.000 0.855 234 Q CB -0.286 28.437 28.738 -0.025 0.000 0.918 234 Q HN 0.504 nan 8.270 nan 0.000 0.444 235 A N 1.271 124.040 122.820 -0.086 0.000 1.902 235 A HA -0.083 4.241 4.320 0.007 0.000 0.217 235 A C 2.333 179.847 177.584 -0.118 0.000 1.181 235 A CA 1.873 53.839 52.037 -0.118 0.000 0.623 235 A CB -0.632 18.331 19.000 -0.062 0.000 0.818 235 A HN 0.348 nan 8.150 nan 0.000 0.443 236 A N -0.158 122.618 122.820 -0.072 0.000 1.933 236 A HA -0.061 4.263 4.320 0.007 0.000 0.218 236 A C 2.100 179.617 177.584 -0.112 0.000 1.175 236 A CA 1.496 53.493 52.037 -0.067 0.000 0.628 236 A CB -0.579 18.402 19.000 -0.032 0.000 0.814 236 A HN 0.502 nan 8.150 nan 0.000 0.444 237 I N -0.555 119.924 120.570 -0.152 0.000 2.315 237 I HA -0.226 3.948 4.170 0.007 0.000 0.248 237 I C 2.259 178.194 176.117 -0.302 0.000 1.117 237 I CA 0.941 62.094 61.300 -0.244 0.000 1.404 237 I CB -0.250 37.557 38.000 -0.321 0.000 1.071 237 I HN 0.270 nan 8.210 nan 0.000 0.419 238 L N 0.076 121.114 121.223 -0.308 0.000 2.201 238 L HA -0.198 4.146 4.340 0.007 0.000 0.212 238 L C 2.457 179.161 176.870 -0.278 0.000 1.105 238 L CA 1.018 55.636 54.840 -0.371 0.000 0.775 238 L CB -0.339 41.416 42.059 -0.507 0.000 0.913 238 L HN 0.265 nan 8.230 nan 0.000 0.440 239 L N 0.064 121.170 121.223 -0.194 0.000 1.989 239 L HA -0.157 4.187 4.340 0.007 0.000 0.211 239 L C -0.163 176.650 176.870 -0.095 0.000 1.071 239 L CA 1.531 56.296 54.840 -0.126 0.000 0.749 239 L CB -1.739 40.271 42.059 -0.080 0.000 0.890 239 L HN 0.251 nan 8.230 nan 0.000 0.431 240 P HA -0.123 nan 4.420 nan 0.000 0.222 240 P C 1.169 178.439 177.300 -0.050 0.000 1.153 240 P CA 1.255 64.323 63.100 -0.053 0.000 0.798 240 P CB 0.055 31.724 31.700 -0.050 0.000 0.796 241 K N -0.330 120.004 120.400 -0.110 0.000 2.057 241 K HA -0.116 4.208 4.320 0.007 0.000 0.207 241 K C 2.124 178.683 176.600 -0.069 0.000 1.049 241 K CA 0.934 57.160 56.287 -0.103 0.000 0.931 241 K CB -0.771 31.603 32.500 -0.210 0.000 0.714 241 K HN 0.045 nan 8.250 nan 0.000 0.440 242 L N 1.530 122.677 121.223 -0.126 0.000 2.093 242 L HA -0.151 4.193 4.340 0.007 0.000 0.208 242 L C 2.141 179.057 176.870 0.077 0.000 1.085 242 L CA 1.771 56.565 54.840 -0.077 0.000 0.755 242 L CB -0.306 41.663 42.059 -0.150 0.000 0.904 242 L HN 0.080 nan 8.230 nan 0.000 0.435 243 E N 0.452 120.685 120.200 0.054 0.000 2.153 243 E HA -0.202 4.152 4.350 0.007 0.000 0.194 243 E C 1.903 178.580 176.600 0.129 0.000 0.988 243 E CA 1.946 58.401 56.400 0.091 0.000 0.811 243 E CB -0.452 29.280 29.700 0.052 0.000 0.746 243 E HN 0.730 nan 8.360 nan 0.000 0.466 244 I N -2.435 118.218 120.570 0.139 0.000 3.793 244 I HA 0.177 4.351 4.170 0.007 0.000 0.315 244 I C 1.872 178.135 176.117 0.244 0.000 1.275 244 I CA -0.092 61.309 61.300 0.167 0.000 1.214 244 I CB -0.359 37.736 38.000 0.158 0.000 1.018 244 I HN -0.020 nan 8.210 nan 0.000 0.439 245 F N 2.488 122.487 119.950 0.082 0.000 2.146 245 F HA -0.192 4.340 4.527 0.007 0.000 0.298 245 F C 2.492 178.381 175.800 0.147 0.000 1.096 245 F CA 1.419 59.477 58.000 0.097 0.000 1.275 245 F CB 0.335 39.363 39.000 0.047 0.000 1.008 245 F HN 0.122 nan 8.300 nan 0.000 0.480 246 E N 0.976 121.249 120.200 0.123 0.000 2.110 246 E HA -0.277 4.077 4.350 0.007 0.000 0.193 246 E C 2.009 178.589 176.600 -0.034 0.000 0.988 246 E CA 1.685 58.076 56.400 -0.014 0.000 0.804 246 E CB -0.341 29.407 29.700 0.079 0.000 0.745 246 E HN 0.594 nan 8.360 nan 0.000 0.458 247 E N 0.172 120.393 120.200 0.035 0.000 2.077 247 E HA -0.244 4.109 4.350 0.007 0.000 0.193 247 E C 1.807 178.407 176.600 -0.000 0.000 0.989 247 E CA 1.379 57.796 56.400 0.028 0.000 0.800 247 E CB -0.056 29.685 29.700 0.069 0.000 0.746 247 E HN 0.376 nan 8.360 nan 0.000 0.452 248 E N 0.204 120.421 120.200 0.028 0.000 2.153 248 E HA -0.174 4.180 4.350 0.007 0.000 0.194 248 E C 2.198 178.762 176.600 -0.061 0.000 0.988 248 E CA 0.957 57.352 56.400 -0.009 0.000 0.811 248 E CB -0.078 29.700 29.700 0.130 0.000 0.746 248 E HN 0.404 nan 8.360 nan 0.000 0.466 249 I N 1.212 121.693 120.570 -0.149 0.000 2.163 249 I HA -0.294 3.880 4.170 0.007 0.000 0.243 249 I C 2.587 178.665 176.117 -0.066 0.000 1.085 249 I CA 1.063 62.270 61.300 -0.155 0.000 1.347 249 I CB -0.346 37.479 38.000 -0.291 0.000 1.044 249 I HN 0.083 nan 8.210 nan 0.000 0.408 250 A N 0.861 123.641 122.820 -0.067 0.000 1.902 250 A HA -0.167 4.157 4.320 0.007 0.000 0.217 250 A C 2.310 179.865 177.584 -0.048 0.000 1.181 250 A CA 1.452 53.463 52.037 -0.043 0.000 0.623 250 A CB -0.863 18.116 19.000 -0.036 0.000 0.818 250 A HN 0.383 nan 8.150 nan 0.000 0.443 251 L N -1.189 119.992 121.223 -0.071 0.000 2.046 251 L HA -0.198 4.146 4.340 0.007 0.000 0.208 251 L C 2.857 179.657 176.870 -0.117 0.000 1.077 251 L CA 1.484 56.259 54.840 -0.107 0.000 0.747 251 L CB -0.439 41.511 42.059 -0.181 0.000 0.896 251 L HN 0.354 nan 8.230 nan 0.000 0.432 252 R N -0.535 119.914 120.500 -0.085 0.000 2.105 252 R HA -0.186 4.158 4.340 0.007 0.000 0.239 252 R C 2.372 178.634 176.300 -0.062 0.000 1.135 252 R CA 1.169 57.238 56.100 -0.052 0.000 0.967 252 R CB -0.257 30.084 30.300 0.069 0.000 0.861 252 R HN 0.389 nan 8.270 nan 0.000 0.442 253 Q N 0.832 120.631 119.800 -0.001 0.000 2.124 253 Q HA -0.148 4.196 4.340 0.007 0.000 0.202 253 Q C 1.817 177.782 176.000 -0.058 0.000 0.977 253 Q CA 1.491 57.303 55.803 0.016 0.000 0.850 253 Q CB -0.128 28.636 28.738 0.043 0.000 0.901 253 Q HN 0.385 nan 8.270 nan 0.000 0.429 254 K N 0.054 120.409 120.400 -0.075 0.000 2.057 254 K HA -0.044 4.280 4.320 0.007 0.000 0.206 254 K C 2.241 178.757 176.600 -0.141 0.000 1.050 254 K CA 0.973 57.206 56.287 -0.090 0.000 0.935 254 K CB -0.044 32.407 32.500 -0.081 0.000 0.715 254 K HN -0.025 nan 8.250 nan 0.000 0.439 255 V N 1.591 121.394 119.914 -0.185 0.000 2.287 255 V HA -0.284 3.840 4.120 0.007 0.000 0.248 255 V C 2.383 178.321 176.094 -0.260 0.000 1.053 255 V CA 2.175 64.318 62.300 -0.263 0.000 1.027 255 V CB -0.707 30.947 31.823 -0.281 0.000 0.646 255 V HN 0.366 nan 8.190 nan 0.000 0.447 256 A N -0.232 122.418 122.820 -0.284 0.000 1.933 256 A HA -0.083 4.241 4.320 0.007 0.000 0.218 256 A C 2.390 179.940 177.584 -0.057 0.000 1.175 256 A CA 2.001 53.867 52.037 -0.286 0.000 0.628 256 A CB -0.698 17.762 19.000 -0.900 0.000 0.814 256 A HN 0.583 nan 8.150 nan 0.000 0.444 257 A N -0.319 122.462 122.820 -0.065 0.000 1.930 257 A HA -0.110 4.213 4.320 0.007 0.000 0.217 257 A C 1.957 179.527 177.584 -0.022 0.000 1.175 257 A CA 2.002 54.034 52.037 -0.009 0.000 0.627 257 A CB -0.419 18.571 19.000 -0.017 0.000 0.815 257 A HN 0.552 nan 8.150 nan 0.000 0.443 258 E N -1.083 119.063 120.200 -0.090 0.000 2.072 258 E HA -0.182 4.172 4.350 0.007 0.000 0.191 258 E C 1.651 178.189 176.600 -0.104 0.000 0.985 258 E CA 1.371 57.698 56.400 -0.122 0.000 0.801 258 E CB -0.454 29.125 29.700 -0.202 0.000 0.750 258 E HN 0.628 nan 8.360 nan 0.000 0.452 259 Y N 1.164 121.334 120.300 -0.217 0.000 2.128 259 Y HA -0.204 4.350 4.550 0.006 0.000 0.284 259 Y C 2.070 177.941 175.900 -0.048 0.000 1.154 259 Y CA 1.780 59.731 58.100 -0.248 0.000 1.149 259 Y CB -0.444 37.608 38.460 -0.680 0.000 0.976 259 Y HN 0.152 nan 8.280 nan 0.000 0.505 260 D N -0.527 119.999 120.400 0.211 0.000 2.097 260 D HA -0.165 4.479 4.640 0.007 0.000 0.195 260 D C 2.250 178.623 176.300 0.122 0.000 0.989 260 D CA 1.042 55.165 54.000 0.206 0.000 0.827 260 D CB -0.638 40.263 40.800 0.167 0.000 0.966 260 D HN 0.233 nan 8.370 nan 0.000 0.456 261 L N 0.802 122.069 121.223 0.074 0.000 2.017 261 L HA -0.142 4.202 4.340 0.007 0.000 0.208 261 L C 2.189 179.087 176.870 0.046 0.000 1.073 261 L CA 1.706 56.573 54.840 0.045 0.000 0.745 261 L CB -0.753 41.316 42.059 0.017 0.000 0.894 261 L HN -0.134 nan 8.230 nan 0.000 0.432 262 S N -0.471 115.255 115.700 0.043 0.000 2.368 262 S HA -0.137 4.337 4.470 0.007 0.000 0.225 262 S C 1.927 176.567 174.600 0.068 0.000 1.030 262 S CA 1.719 59.942 58.200 0.040 0.000 0.999 262 S CB -0.451 62.761 63.200 0.020 0.000 0.844 262 S HN 0.456 nan 8.310 nan 0.000 0.459 263 L N 0.876 122.162 121.223 0.106 0.000 2.156 263 L HA -0.017 4.327 4.340 0.007 0.000 0.208 263 L C 2.337 179.257 176.870 0.085 0.000 1.095 263 L CA 1.020 55.925 54.840 0.109 0.000 0.770 263 L CB -0.371 41.780 42.059 0.153 0.000 0.914 263 L HN 0.207 nan 8.230 nan 0.000 0.439 264 K N -0.118 120.331 120.400 0.082 0.000 2.209 264 K HA -0.179 4.145 4.320 0.007 0.000 0.204 264 K C 2.057 178.686 176.600 0.048 0.000 1.048 264 K CA 1.058 57.384 56.287 0.065 0.000 0.940 264 K CB -0.032 32.505 32.500 0.063 0.000 0.729 264 K HN 0.398 nan 8.250 nan 0.000 0.451 265 Q N 0.077 119.904 119.800 0.044 0.000 2.297 265 Q HA -0.066 4.278 4.340 0.007 0.000 0.204 265 Q C 1.533 177.552 176.000 0.031 0.000 0.962 265 Q CA 1.047 56.869 55.803 0.032 0.000 0.879 265 Q CB 0.415 29.168 28.738 0.026 0.000 0.947 265 Q HN 0.245 nan 8.270 nan 0.000 0.462 266 V N -4.593 115.344 119.914 0.038 0.000 3.319 266 V HA 0.490 4.614 4.120 0.007 0.000 0.317 266 V C 0.763 176.880 176.094 0.037 0.000 1.411 266 V CA 0.230 62.551 62.300 0.036 0.000 1.112 266 V CB -0.012 31.833 31.823 0.037 0.000 1.031 266 V HN 0.247 nan 8.190 nan 0.000 0.448 267 G N 1.570 110.394 108.800 0.040 0.000 2.273 267 G HA2 -0.252 3.712 3.960 0.007 0.000 0.280 267 G HA3 -0.252 3.712 3.960 0.007 0.000 0.280 267 G C -0.117 174.809 174.900 0.045 0.000 1.047 267 G CA 0.747 45.871 45.100 0.040 0.000 0.869 267 G HN 0.693 nan 8.290 nan 0.000 0.502 268 I N 0.848 121.451 120.570 0.056 0.000 2.359 268 I HA 0.461 4.635 4.170 0.007 0.000 0.294 268 I C 1.317 177.476 176.117 0.070 0.000 0.987 268 I CA -0.524 60.812 61.300 0.061 0.000 1.225 268 I CB 1.559 39.601 38.000 0.069 0.000 1.366 268 I HN 0.172 nan 8.210 nan 0.000 0.466 269 G N 4.065 112.902 108.800 0.063 0.000 2.380 269 G HA2 0.327 4.291 3.960 0.007 0.000 0.242 269 G HA3 0.327 4.291 3.960 0.007 0.000 0.242 269 G C 0.215 175.160 174.900 0.075 0.000 1.298 269 G CA -0.191 44.950 45.100 0.068 0.000 0.878 269 G HN 0.676 nan 8.290 nan 0.000 0.542 270 T N 0.786 115.390 114.554 0.084 0.000 2.927 270 T HA 0.607 4.961 4.350 0.007 0.000 0.281 270 T C -2.609 172.103 174.700 0.021 0.000 0.998 270 T CA -1.728 60.410 62.100 0.063 0.000 1.019 270 T CB 1.805 70.746 68.868 0.121 0.000 1.061 270 T HN 0.253 nan 8.240 nan 0.000 0.518 271 P HA 0.200 nan 4.420 nan 0.000 0.267 271 P C -0.891 176.465 177.300 0.094 0.000 1.209 271 P CA -0.395 62.687 63.100 -0.030 0.000 0.763 271 P CB -0.063 31.495 31.700 -0.236 0.000 0.816 272 F N 5.205 125.168 119.950 0.023 0.000 2.506 272 F HA 0.248 4.772 4.527 -0.005 0.000 0.371 272 F C -0.297 175.516 175.800 0.022 0.000 1.078 272 F CA -0.027 57.982 58.000 0.014 0.000 1.195 272 F CB 0.194 39.182 39.000 -0.021 0.000 1.099 272 F HN 0.126 nan 8.300 nan 0.000 0.548 273 I N 6.155 126.371 120.570 -0.591 0.000 2.418 273 I HA 0.219 4.393 4.170 0.007 0.000 0.287 273 I C -0.024 175.698 176.117 -0.659 0.000 1.008 273 I CA -0.911 60.139 61.300 -0.416 0.000 1.104 273 I CB 1.289 39.172 38.000 -0.194 0.000 1.264 273 I HN 0.537 nan 8.210 nan 0.000 0.438 274 E N 3.835 123.803 120.200 -0.386 0.000 2.436 274 E HA 0.010 4.364 4.350 0.007 0.000 0.262 274 E C 1.302 177.792 176.600 -0.184 0.000 1.063 274 E CA 0.029 56.283 56.400 -0.242 0.000 0.944 274 E CB 1.746 31.464 29.700 0.030 0.000 0.950 274 E HN 0.540 nan 8.360 nan 0.000 0.444 275 V N -0.094 119.741 119.914 -0.132 0.000 3.026 275 V HA -0.196 3.928 4.120 0.007 0.000 0.265 275 V C 1.065 177.112 176.094 -0.077 0.000 1.121 275 V CA 2.003 64.246 62.300 -0.094 0.000 1.142 275 V CB -0.934 30.854 31.823 -0.058 0.000 0.730 275 V HN 0.671 nan 8.190 nan 0.000 0.503 276 N N -0.878 117.774 118.700 -0.080 0.000 2.197 276 N HA 0.175 4.919 4.740 0.007 0.000 0.228 276 N C -0.272 175.182 175.510 -0.093 0.000 1.212 276 N CA -0.420 52.567 53.050 -0.105 0.000 0.883 276 N CB 0.127 38.518 38.487 -0.161 0.000 1.107 276 N HN 0.390 nan 8.380 nan 0.000 0.519 277 N N 1.401 120.074 118.700 -0.046 0.000 2.399 277 N HA 0.412 5.156 4.740 0.007 0.000 0.295 277 N C -0.984 174.512 175.510 -0.023 0.000 1.048 277 N CA -0.371 52.681 53.050 0.003 0.000 0.886 277 N CB 2.134 40.648 38.487 0.044 0.000 1.185 277 N HN 0.148 nan 8.380 nan 0.000 0.487 278 I N 0.821 121.384 120.570 -0.012 0.000 2.307 278 I HA 0.144 4.318 4.170 0.007 0.000 0.289 278 I C 0.691 176.789 176.117 -0.031 0.000 1.021 278 I CA -0.381 60.908 61.300 -0.019 0.000 1.224 278 I CB 1.065 39.052 38.000 -0.022 0.000 1.376 278 I HN 0.285 nan 8.210 nan 0.000 0.470 279 S N 4.588 120.225 115.700 -0.105 0.000 2.565 279 S HA 0.226 4.700 4.470 0.007 0.000 0.274 279 S C 1.013 175.554 174.600 -0.098 0.000 1.309 279 S CA -0.810 57.262 58.200 -0.214 0.000 1.043 279 S CB 1.303 64.126 63.200 -0.628 0.000 0.939 279 S HN 0.493 nan 8.310 nan 0.000 0.504 280 V N 2.722 122.641 119.914 0.007 0.000 3.649 280 V HA 0.344 4.468 4.120 0.007 0.000 0.275 280 V C -0.088 176.168 176.094 0.270 0.000 1.281 280 V CA -0.089 62.304 62.300 0.155 0.000 1.143 280 V CB -2.039 29.909 31.823 0.210 0.000 0.892 280 V HN 0.992 nan 8.190 nan 0.000 0.441 281 Y N 0.035 120.423 120.300 0.146 0.000 3.125 281 Y HA -0.285 4.269 4.550 0.008 0.000 0.200 281 Y C 1.780 177.768 175.900 0.147 0.000 1.373 281 Y CA 0.265 58.454 58.100 0.147 0.000 1.180 281 Y CB -1.804 36.747 38.460 0.151 0.000 1.381 281 Y HN 0.401 nan 8.280 nan 0.000 0.501 282 A N -0.668 122.303 122.820 0.252 0.000 1.940 282 A HA -0.141 4.183 4.320 0.007 0.000 0.219 282 A C 1.245 178.938 177.584 0.183 0.000 1.176 282 A CA 1.729 53.898 52.037 0.221 0.000 0.631 282 A CB 0.020 19.142 19.000 0.203 0.000 0.814 282 A HN 0.446 nan 8.150 nan 0.000 0.446 283 Q N -2.860 117.047 119.800 0.177 0.000 2.423 283 Q HA 0.441 4.785 4.340 0.007 0.000 0.278 283 Q C -1.862 174.199 176.000 0.102 0.000 1.097 283 Q CA -0.580 55.266 55.803 0.073 0.000 0.809 283 Q CB 1.687 30.360 28.738 -0.108 0.000 1.391 283 Q HN 0.375 nan 8.270 nan 0.000 0.428 284 Y N 0.797 121.057 120.300 -0.066 0.000 2.402 284 Y HA 0.385 4.940 4.550 0.008 0.000 0.332 284 Y C -0.892 174.890 175.900 -0.197 0.000 0.960 284 Y CA -0.097 57.959 58.100 -0.074 0.000 1.228 284 Y CB 1.091 39.419 38.460 -0.220 0.000 1.120 284 Y HN 0.351 nan 8.280 nan 0.000 0.491 285 T N 6.725 121.039 114.554 -0.399 0.000 2.786 285 T HA 0.539 4.893 4.350 0.007 0.000 0.283 285 T C -0.392 174.178 174.700 -0.217 0.000 0.992 285 T CA -0.602 61.277 62.100 -0.369 0.000 0.954 285 T CB 0.634 69.027 68.868 -0.791 0.000 0.934 285 T HN 0.522 nan 8.240 nan 0.000 0.440 286 V N 1.794 121.649 119.914 -0.099 0.000 3.234 286 V HA 0.746 4.870 4.120 0.007 0.000 0.317 286 V C -0.389 175.719 176.094 0.023 0.000 1.147 286 V CA -1.408 60.886 62.300 -0.010 0.000 1.037 286 V CB 1.490 33.328 31.823 0.024 0.000 1.148 286 V HN 0.725 nan 8.190 nan 0.000 0.455 287 R N 1.269 121.801 120.500 0.054 0.000 2.494 287 R HA 0.730 5.074 4.340 0.007 0.000 0.305 287 R C -1.139 175.184 176.300 0.039 0.000 0.959 287 R CA -0.732 55.401 56.100 0.056 0.000 0.864 287 R CB 1.834 32.180 30.300 0.077 0.000 1.159 287 R HN 0.655 nan 8.270 nan 0.000 0.446 288 M N 1.830 121.448 119.600 0.030 0.000 2.395 288 M HA 0.325 4.809 4.480 0.007 0.000 0.307 288 M C -0.816 175.497 176.300 0.021 0.000 1.091 288 M CA -0.937 54.378 55.300 0.025 0.000 0.919 288 M CB 2.050 34.663 32.600 0.021 0.000 1.662 288 M HN 0.427 nan 8.290 nan 0.000 0.440 289 D N 2.073 122.485 120.400 0.019 0.000 2.358 289 D HA 0.209 4.853 4.640 0.007 0.000 0.244 289 D C 0.283 176.591 176.300 0.014 0.000 1.163 289 D CA 0.420 54.429 54.000 0.015 0.000 0.945 289 D CB 0.568 41.377 40.800 0.013 0.000 1.152 289 D HN 0.525 nan 8.370 nan 0.000 0.451 290 N N 0.767 119.474 118.700 0.011 0.000 2.725 290 N HA -0.249 4.495 4.740 0.007 0.000 0.251 290 N C 1.019 176.534 175.510 0.009 0.000 1.031 290 N CA 0.416 53.471 53.050 0.010 0.000 0.720 290 N CB -0.742 37.751 38.487 0.010 0.000 0.930 290 N HN 0.524 nan 8.380 nan 0.000 0.543 291 R N 0.846 121.351 120.500 0.009 0.000 2.092 291 R HA -0.143 4.201 4.340 0.007 0.000 0.231 291 R C 1.775 178.076 176.300 0.001 0.000 1.119 291 R CA 1.624 57.728 56.100 0.006 0.000 0.970 291 R CB 0.028 30.331 30.300 0.006 0.000 0.864 291 R HN 0.203 nan 8.270 nan 0.000 0.440 292 E N 0.115 120.315 120.200 -0.000 0.000 2.085 292 E HA -0.175 4.179 4.350 0.007 0.000 0.194 292 E C 1.839 178.438 176.600 -0.001 0.000 0.994 292 E CA 1.803 58.200 56.400 -0.004 0.000 0.801 292 E CB -0.247 29.451 29.700 -0.003 0.000 0.743 292 E HN 0.240 nan 8.360 nan 0.000 0.453 293 S N -1.261 114.440 115.700 0.003 0.000 2.383 293 S HA -0.090 4.384 4.470 0.007 0.000 0.227 293 S C 1.925 176.530 174.600 0.008 0.000 1.026 293 S CA 1.082 59.285 58.200 0.005 0.000 0.981 293 S CB -0.216 62.988 63.200 0.007 0.000 0.818 293 S HN 0.176 nan 8.310 nan 0.000 0.472 294 V N 1.967 121.886 119.914 0.009 0.000 2.343 294 V HA -0.194 3.930 4.120 0.007 0.000 0.247 294 V C 2.629 178.731 176.094 0.013 0.000 1.051 294 V CA 1.978 64.286 62.300 0.014 0.000 1.036 294 V CB -0.847 30.986 31.823 0.017 0.000 0.654 294 V HN 0.548 nan 8.190 nan 0.000 0.451 295 Q N -0.111 119.692 119.800 0.005 0.000 2.096 295 Q HA -0.225 4.119 4.340 0.007 0.000 0.204 295 Q C 2.437 178.438 176.000 0.003 0.000 0.982 295 Q CA 1.894 57.697 55.803 -0.001 0.000 0.850 295 Q CB -0.426 28.300 28.738 -0.020 0.000 0.901 295 Q HN 0.689 nan 8.270 nan 0.000 0.422 296 A N 0.439 123.260 122.820 0.002 0.000 1.898 296 A HA -0.188 4.136 4.320 0.007 0.000 0.216 296 A C 2.188 179.779 177.584 0.010 0.000 1.181 296 A CA 1.691 53.730 52.037 0.004 0.000 0.620 296 A CB -0.703 18.299 19.000 0.003 0.000 0.819 296 A HN 0.326 nan 8.150 nan 0.000 0.442 297 S N -0.915 114.793 115.700 0.013 0.000 2.382 297 S HA -0.116 4.358 4.470 0.007 0.000 0.228 297 S C 1.853 176.466 174.600 0.022 0.000 1.027 297 S CA 1.531 59.741 58.200 0.017 0.000 0.991 297 S CB -0.377 62.834 63.200 0.017 0.000 0.823 297 S HN 0.303 nan 8.310 nan 0.000 0.469 298 L N 1.928 123.167 121.223 0.027 0.000 2.109 298 L HA 0.132 4.475 4.340 0.007 0.000 0.207 298 L C 2.417 179.310 176.870 0.038 0.000 1.086 298 L CA 1.689 56.551 54.840 0.038 0.000 0.760 298 L CB -0.733 41.356 42.059 0.049 0.000 0.910 298 L HN 0.304 nan 8.230 nan 0.000 0.437 299 K N -0.441 119.977 120.400 0.029 0.000 2.103 299 K HA -0.197 4.127 4.320 0.007 0.000 0.207 299 K C 1.987 178.602 176.600 0.024 0.000 1.048 299 K CA 1.364 57.666 56.287 0.026 0.000 0.930 299 K CB -0.075 32.434 32.500 0.014 0.000 0.716 299 K HN 0.308 nan 8.250 nan 0.000 0.444 300 A N 0.592 123.424 122.820 0.021 0.000 2.015 300 A HA -0.004 4.320 4.320 0.007 0.000 0.219 300 A C 2.056 179.653 177.584 0.021 0.000 1.163 300 A CA 1.534 53.582 52.037 0.018 0.000 0.646 300 A CB -0.413 18.596 19.000 0.015 0.000 0.806 300 A HN 0.432 nan 8.150 nan 0.000 0.448 301 A N -1.747 121.088 122.820 0.025 0.000 2.251 301 A HA 0.434 4.758 4.320 0.007 0.000 0.209 301 A C 1.621 179.224 177.584 0.032 0.000 1.187 301 A CA 1.049 53.102 52.037 0.027 0.000 0.823 301 A CB -0.884 18.134 19.000 0.029 0.000 0.846 301 A HN 1.823 nan 8.150 nan 0.000 0.486 302 G N -1.552 107.269 108.800 0.035 0.000 2.132 302 G HA2 -0.174 3.790 3.960 0.007 0.000 0.234 302 G HA3 -0.174 3.790 3.960 0.007 0.000 0.234 302 G C 0.008 174.943 174.900 0.059 0.000 0.989 302 G CA 0.122 45.247 45.100 0.042 0.000 0.676 302 G HN 0.824 nan 8.290 nan 0.000 0.522 303 V N 2.907 122.860 119.914 0.065 0.000 2.328 303 V HA 0.473 4.597 4.120 0.007 0.000 0.278 303 V C -1.354 174.806 176.094 0.110 0.000 1.021 303 V CA -1.483 60.873 62.300 0.095 0.000 0.838 303 V CB 1.616 33.493 31.823 0.090 0.000 0.999 303 V HN 0.258 nan 8.190 nan 0.000 0.447 304 P HA 0.384 nan 4.420 nan 0.000 0.278 304 P C -0.373 177.052 177.300 0.208 0.000 1.238 304 P CA 0.055 63.241 63.100 0.143 0.000 0.794 304 P CB 1.423 33.236 31.700 0.188 0.000 0.955 305 T N -1.377 113.184 114.554 0.012 0.000 2.865 305 T HA 0.843 5.197 4.350 0.007 0.000 0.294 305 T C -0.976 173.485 174.700 -0.397 0.000 1.119 305 T CA -0.920 61.169 62.100 -0.019 0.000 1.007 305 T CB 1.687 70.572 68.868 0.027 0.000 1.225 305 T HN 0.563 nan 8.240 nan 0.000 0.515 306 A N 0.352 122.940 122.820 -0.386 0.000 2.587 306 A HA 0.765 5.089 4.320 0.007 0.000 0.293 306 A C -1.330 176.002 177.584 -0.420 0.000 1.087 306 A CA -0.836 50.877 52.037 -0.540 0.000 0.692 306 A CB 1.866 20.384 19.000 -0.803 0.000 1.291 306 A HN 0.976 nan 8.150 nan 0.000 0.407 307 V N 3.281 122.882 119.914 -0.520 0.000 2.350 307 V HA 0.432 4.556 4.120 0.007 0.000 0.285 307 V C -0.960 174.793 176.094 -0.569 0.000 1.014 307 V CA -0.429 61.638 62.300 -0.388 0.000 0.831 307 V CB 0.978 32.695 31.823 -0.178 0.000 1.000 307 V HN 0.826 nan 8.190 nan 0.000 0.433 308 H N 5.623 124.520 119.070 -0.288 0.000 2.791 308 H HA 0.514 5.074 4.556 0.006 0.000 0.272 308 H C -1.472 173.397 175.328 -0.766 0.000 1.188 308 H CA -0.248 55.275 56.048 -0.875 0.000 1.436 308 H CB 0.880 30.124 29.762 -0.864 0.000 1.467 308 H HN 0.608 nan 8.280 nan 0.000 0.500 309 Y N 1.443 121.803 120.300 0.100 0.000 2.544 309 Y HA 0.208 4.762 4.550 0.006 0.000 0.342 309 Y C -1.879 174.083 175.900 0.102 0.000 1.062 309 Y CA -2.117 56.000 58.100 0.028 0.000 1.023 309 Y CB 2.173 40.562 38.460 -0.118 0.000 1.308 309 Y HN 0.229 nan 8.280 nan 0.000 0.457 310 P HA 0.090 nan 4.420 nan 0.000 0.231 310 P C -0.209 177.172 177.300 0.135 0.000 1.168 310 P CA 1.242 64.422 63.100 0.133 0.000 0.779 310 P CB 1.312 33.051 31.700 0.065 0.000 0.844 311 I N 1.879 122.529 120.570 0.133 0.000 2.500 311 I HA 0.316 4.490 4.170 0.007 0.000 0.286 311 I C -2.522 173.628 176.117 0.056 0.000 1.063 311 I CA -2.766 58.581 61.300 0.079 0.000 1.062 311 I CB 2.860 40.878 38.000 0.030 0.000 1.223 311 I HN -0.239 nan 8.210 nan 0.000 0.435 312 P HA 0.248 nan 4.420 nan 0.000 0.276 312 P C 0.704 177.914 177.300 -0.149 0.000 1.261 312 P CA -0.444 62.662 63.100 0.010 0.000 0.800 312 P CB 1.437 33.199 31.700 0.103 0.000 1.066 313 L N 0.330 121.380 121.223 -0.289 0.000 2.141 313 L HA -0.147 4.197 4.340 0.007 0.000 0.209 313 L C 2.184 178.806 176.870 -0.413 0.000 1.094 313 L CA 1.387 56.012 54.840 -0.358 0.000 0.763 313 L CB -1.085 40.737 42.059 -0.394 0.000 0.908 313 L HN 0.491 nan 8.230 nan 0.000 0.437 314 N N 0.765 119.118 118.700 -0.578 0.000 2.520 314 N HA -0.193 4.551 4.740 0.007 0.000 0.185 314 N C 1.132 176.577 175.510 -0.108 0.000 1.068 314 N CA 0.977 53.820 53.050 -0.344 0.000 0.911 314 N CB -0.113 38.204 38.487 -0.283 0.000 0.961 314 N HN 0.426 nan 8.380 nan 0.000 0.446 315 K N -0.304 120.034 120.400 -0.102 0.000 2.413 315 K HA 0.172 4.496 4.320 0.007 0.000 0.204 315 K C -0.118 176.458 176.600 -0.040 0.000 1.041 315 K CA -0.269 55.991 56.287 -0.045 0.000 1.082 315 K CB 0.683 33.167 32.500 -0.027 0.000 0.871 315 K HN 0.092 nan 8.250 nan 0.000 0.535 316 Q N 1.140 120.903 119.800 -0.062 0.000 2.295 316 Q HA 0.092 4.436 4.340 0.007 0.000 0.259 316 Q C -2.018 173.964 176.000 -0.030 0.000 0.976 316 Q CA -1.660 54.111 55.803 -0.053 0.000 0.923 316 Q CB 1.085 29.771 28.738 -0.087 0.000 1.185 316 Q HN -0.051 nan 8.270 nan 0.000 0.410 317 P HA -0.207 nan 4.420 nan 0.000 0.216 317 P C 0.916 178.209 177.300 -0.011 0.000 1.150 317 P CA 1.767 64.859 63.100 -0.013 0.000 0.843 317 P CB 0.233 31.925 31.700 -0.012 0.000 0.787 318 A N -0.577 122.230 122.820 -0.022 0.000 1.978 318 A HA -0.129 4.195 4.320 0.007 0.000 0.220 318 A C 1.739 179.318 177.584 -0.008 0.000 1.170 318 A CA 2.390 54.413 52.037 -0.022 0.000 0.636 318 A CB -1.195 17.780 19.000 -0.041 0.000 0.810 318 A HN 0.253 nan 8.150 nan 0.000 0.448 319 V N -5.110 114.810 119.914 0.009 0.000 3.172 319 V HA 0.704 4.828 4.120 0.007 0.000 0.343 319 V C 0.500 176.669 176.094 0.125 0.000 1.429 319 V CA -0.414 61.921 62.300 0.058 0.000 1.149 319 V CB -0.938 30.930 31.823 0.075 0.000 1.106 319 V HN 0.640 nan 8.190 nan 0.000 0.526 320 A N 0.736 123.598 122.820 0.070 0.000 2.466 320 A HA 0.537 4.861 4.320 0.007 0.000 0.238 320 A C -0.013 177.649 177.584 0.130 0.000 1.074 320 A CA 0.697 52.780 52.037 0.077 0.000 0.774 320 A CB 0.378 19.395 19.000 0.028 0.000 1.015 320 A HN 0.586 nan 8.150 nan 0.000 0.498 321 D N 0.457 120.949 120.400 0.154 0.000 2.328 321 D HA 0.086 4.730 4.640 0.007 0.000 0.243 321 D C 0.899 177.254 176.300 0.092 0.000 1.324 321 D CA -0.285 53.802 54.000 0.146 0.000 0.966 321 D CB 0.691 41.644 40.800 0.254 0.000 1.324 321 D HN 0.622 nan 8.370 nan 0.000 0.549 322 E N 2.883 123.113 120.200 0.051 0.000 2.338 322 E HA -0.162 4.192 4.350 0.007 0.000 0.197 322 E C 0.406 177.024 176.600 0.030 0.000 1.007 322 E CA 0.802 57.220 56.400 0.031 0.000 0.849 322 E CB 0.177 29.889 29.700 0.020 0.000 0.774 322 E HN 0.407 nan 8.360 nan 0.000 0.506 323 K N 0.661 121.083 120.400 0.037 0.000 2.262 323 K HA 0.200 4.524 4.320 0.007 0.000 0.200 323 K C 0.991 177.612 176.600 0.036 0.000 1.049 323 K CA 0.464 56.769 56.287 0.029 0.000 0.979 323 K CB 0.182 32.695 32.500 0.022 0.000 0.773 323 K HN 0.129 nan 8.250 nan 0.000 0.474 324 A N 2.255 125.112 122.820 0.062 0.000 2.540 324 A HA -0.014 4.310 4.320 0.007 0.000 0.239 324 A C -0.499 177.111 177.584 0.043 0.000 1.061 324 A CA 0.426 52.507 52.037 0.073 0.000 0.758 324 A CB 0.046 19.133 19.000 0.146 0.000 0.991 324 A HN 0.156 nan 8.150 nan 0.000 0.502 325 K N 2.277 122.697 120.400 0.033 0.000 2.354 325 K HA 0.467 4.791 4.320 0.007 0.000 0.257 325 K C -1.089 175.520 176.600 0.015 0.000 1.062 325 K CA 0.168 56.465 56.287 0.017 0.000 0.971 325 K CB 0.712 33.218 32.500 0.010 0.000 1.305 325 K HN 0.585 nan 8.250 nan 0.000 0.449 326 L N 4.593 125.822 121.223 0.009 0.000 2.678 326 L HA 0.227 4.571 4.340 0.007 0.000 0.250 326 L C -1.690 175.175 176.870 -0.009 0.000 1.455 326 L CA -1.372 53.471 54.840 0.004 0.000 0.823 326 L CB 0.898 42.960 42.059 0.006 0.000 1.107 326 L HN 0.346 nan 8.230 nan 0.000 0.514 327 P HA -0.118 nan 4.420 nan 0.000 0.218 327 P C 1.586 178.862 177.300 -0.040 0.000 1.149 327 P CA 0.988 64.074 63.100 -0.023 0.000 0.817 327 P CB 0.571 32.257 31.700 -0.023 0.000 0.785 328 V N 0.718 120.600 119.914 -0.052 0.000 2.283 328 V HA -0.107 4.017 4.120 0.007 0.000 0.243 328 V C 2.928 178.950 176.094 -0.119 0.000 1.039 328 V CA 2.440 64.688 62.300 -0.086 0.000 1.016 328 V CB -1.944 29.821 31.823 -0.097 0.000 0.650 328 V HN 0.148 nan 8.190 nan 0.000 0.449 329 G N -0.270 108.477 108.800 -0.087 0.000 2.418 329 G HA2 -0.252 3.712 3.960 0.007 0.000 0.217 329 G HA3 -0.252 3.712 3.960 0.007 0.000 0.217 329 G C 1.217 176.091 174.900 -0.044 0.000 1.158 329 G CA 1.071 46.114 45.100 -0.095 0.000 0.771 329 G HN 0.493 nan 8.290 nan 0.000 0.545 330 D N 0.133 120.527 120.400 -0.010 0.000 2.117 330 D HA -0.072 4.572 4.640 0.007 0.000 0.197 330 D C 2.239 178.539 176.300 0.001 0.000 0.987 330 D CA 1.012 55.021 54.000 0.014 0.000 0.829 330 D CB -0.154 40.648 40.800 0.003 0.000 0.961 330 D HN 0.398 nan 8.370 nan 0.000 0.460 331 K N 0.506 120.886 120.400 -0.032 0.000 2.057 331 K HA -0.044 4.280 4.320 0.007 0.000 0.206 331 K C 2.015 178.591 176.600 -0.041 0.000 1.050 331 K CA 1.135 57.404 56.287 -0.030 0.000 0.935 331 K CB -0.041 32.436 32.500 -0.038 0.000 0.715 331 K HN 0.020 nan 8.250 nan 0.000 0.439 332 A N 1.213 123.960 122.820 -0.122 0.000 1.940 332 A HA -0.140 4.184 4.320 0.007 0.000 0.219 332 A C 2.326 179.870 177.584 -0.067 0.000 1.176 332 A CA 1.927 53.861 52.037 -0.173 0.000 0.631 332 A CB -0.840 17.846 19.000 -0.524 0.000 0.814 332 A HN 0.497 nan 8.150 nan 0.000 0.446 333 A N -0.340 122.507 122.820 0.045 0.000 1.978 333 A HA -0.113 4.211 4.320 0.007 0.000 0.220 333 A C 2.345 180.019 177.584 0.150 0.000 1.170 333 A CA 2.408 54.622 52.037 0.294 0.000 0.636 333 A CB -1.267 17.921 19.000 0.313 0.000 0.810 333 A HN 0.851 nan 8.150 nan 0.000 0.448 334 T N -3.740 110.861 114.554 0.077 0.000 3.088 334 T HA 0.049 4.403 4.350 0.007 0.000 0.259 334 T C 1.518 176.243 174.700 0.041 0.000 1.122 334 T CA 1.292 63.423 62.100 0.051 0.000 1.095 334 T CB -0.003 68.884 68.868 0.031 0.000 0.930 334 T HN 0.608 nan 8.240 nan 0.000 0.508 335 Q N 0.539 120.366 119.800 0.044 0.000 2.342 335 Q HA 0.287 4.631 4.340 0.007 0.000 0.261 335 Q C 0.646 176.669 176.000 0.038 0.000 0.841 335 Q CA -0.072 55.754 55.803 0.037 0.000 0.969 335 Q CB 1.090 29.850 28.738 0.037 0.000 1.136 335 Q HN 0.599 nan 8.270 nan 0.000 0.528 336 V N -0.010 119.934 119.914 0.049 0.000 2.843 336 V HA 0.293 4.417 4.120 0.007 0.000 0.305 336 V C -0.205 175.879 176.094 -0.017 0.000 1.065 336 V CA -0.107 62.199 62.300 0.010 0.000 1.116 336 V CB 0.717 32.548 31.823 0.014 0.000 0.968 336 V HN 0.224 nan 8.190 nan 0.000 0.487 337 M N 3.737 123.310 119.600 -0.046 0.000 2.322 337 M HA 0.505 4.989 4.480 0.007 0.000 0.285 337 M C -0.970 175.310 176.300 -0.033 0.000 1.119 337 M CA -0.114 55.162 55.300 -0.040 0.000 0.953 337 M CB 2.252 34.846 32.600 -0.010 0.000 1.701 337 M HN 0.867 nan 8.290 nan 0.000 0.479 338 S N 4.656 120.365 115.700 0.016 0.000 2.525 338 S HA 0.700 5.174 4.470 0.007 0.000 0.290 338 S C -0.545 174.238 174.600 0.305 0.000 1.152 338 S CA -0.756 57.519 58.200 0.125 0.000 1.072 338 S CB 1.270 64.622 63.200 0.253 0.000 1.027 338 S HN 0.627 nan 8.310 nan 0.000 0.500 339 L N 2.590 123.922 121.223 0.182 0.000 2.387 339 L HA 0.486 4.830 4.340 0.007 0.000 0.266 339 L C -2.391 174.441 176.870 -0.063 0.000 1.059 339 L CA -2.729 52.186 54.840 0.126 0.000 0.801 339 L CB 0.587 42.567 42.059 -0.132 0.000 1.223 339 L HN 0.308 nan 8.230 nan 0.000 0.456 340 P HA 0.060 nan 4.420 nan 0.000 0.264 340 P C -0.827 176.335 177.300 -0.230 0.000 1.183 340 P CA 0.232 63.160 63.100 -0.286 0.000 0.763 340 P CB 0.477 32.202 31.700 0.041 0.000 0.807 341 M N 4.343 123.745 119.600 -0.330 0.000 2.265 341 M HA 0.405 4.889 4.480 0.007 0.000 0.262 341 M C -1.672 174.603 176.300 -0.042 0.000 1.026 341 M CA -0.115 55.087 55.300 -0.162 0.000 0.987 341 M CB 0.780 33.338 32.600 -0.070 0.000 1.937 341 M HN 0.604 nan 8.290 nan 0.000 0.481 342 H N 2.524 121.562 119.070 -0.052 0.000 2.917 342 H HA 0.617 5.177 4.556 0.007 0.000 0.299 342 H C -3.036 172.230 175.328 -0.103 0.000 1.418 342 H CA -1.424 54.611 56.048 -0.021 0.000 1.138 342 H CB -0.011 29.775 29.762 0.039 0.000 1.830 342 H HN 0.268 nan 8.280 nan 0.000 0.514 343 P HA -0.052 nan 4.420 nan 0.000 0.223 343 P C -0.147 176.829 177.300 -0.540 0.000 1.151 343 P CA 1.336 64.170 63.100 -0.444 0.000 0.787 343 P CB 0.048 31.263 31.700 -0.808 0.000 0.788 344 Y N -2.086 118.347 120.300 0.221 0.000 2.636 344 Y HA 0.297 4.852 4.550 0.008 0.000 0.260 344 Y C 0.662 176.603 175.900 0.068 0.000 1.177 344 Y CA -1.129 57.068 58.100 0.161 0.000 1.209 344 Y CB -0.375 38.213 38.460 0.213 0.000 1.166 344 Y HN -0.155 nan 8.280 nan 0.000 0.531 345 L N 3.180 124.271 121.223 -0.220 0.000 2.418 345 L HA 0.201 4.545 4.340 0.007 0.000 0.274 345 L C -0.021 176.728 176.870 -0.202 0.000 1.135 345 L CA -0.410 54.217 54.840 -0.354 0.000 0.870 345 L CB -0.125 41.525 42.059 -0.682 0.000 1.154 345 L HN 0.231 nan 8.230 nan 0.000 0.462 346 D N 1.714 122.046 120.400 -0.113 0.000 2.387 346 D HA 0.226 4.870 4.640 0.007 0.000 0.255 346 D C 0.880 177.092 176.300 -0.147 0.000 1.081 346 D CA -0.401 53.541 54.000 -0.096 0.000 0.994 346 D CB 0.560 41.342 40.800 -0.031 0.000 1.127 346 D HN 0.517 nan 8.370 nan 0.000 0.513 347 T N 0.166 114.645 114.554 -0.124 0.000 2.699 347 T HA -0.155 4.199 4.350 0.007 0.000 0.268 347 T C 1.870 176.496 174.700 -0.124 0.000 1.036 347 T CA 2.205 64.223 62.100 -0.137 0.000 1.147 347 T CB -0.565 68.246 68.868 -0.096 0.000 0.862 347 T HN 0.621 nan 8.240 nan 0.000 0.446 348 A N 1.324 124.094 122.820 -0.085 0.000 1.908 348 A HA -0.121 4.203 4.320 0.007 0.000 0.218 348 A C 2.617 180.157 177.584 -0.073 0.000 1.181 348 A CA 2.073 54.071 52.037 -0.065 0.000 0.627 348 A CB -0.841 18.135 19.000 -0.039 0.000 0.818 348 A HN 0.466 nan 8.150 nan 0.000 0.445 349 S N -0.148 115.500 115.700 -0.087 0.000 2.368 349 S HA -0.072 4.402 4.470 0.007 0.000 0.224 349 S C 1.792 176.305 174.600 -0.144 0.000 1.029 349 S CA 1.349 59.497 58.200 -0.086 0.000 0.988 349 S CB -0.487 62.667 63.200 -0.076 0.000 0.838 349 S HN 0.552 nan 8.310 nan 0.000 0.462 350 I N 1.107 121.524 120.570 -0.254 0.000 2.208 350 I HA -0.218 3.956 4.170 0.007 0.000 0.245 350 I C 2.387 178.381 176.117 -0.205 0.000 1.097 350 I CA 1.166 62.233 61.300 -0.390 0.000 1.363 350 I CB -0.258 37.385 38.000 -0.596 0.000 1.051 350 I HN 0.159 nan 8.210 nan 0.000 0.413 351 K N 1.056 121.373 120.400 -0.140 0.000 2.057 351 K HA -0.068 4.256 4.320 0.007 0.000 0.207 351 K C 1.905 178.480 176.600 -0.041 0.000 1.049 351 K CA 1.290 57.531 56.287 -0.076 0.000 0.931 351 K CB -0.274 32.189 32.500 -0.061 0.000 0.714 351 K HN 0.229 nan 8.250 nan 0.000 0.440 352 I N 0.188 120.735 120.570 -0.039 0.000 2.226 352 I HA -0.289 3.885 4.170 0.007 0.000 0.245 352 I C 1.907 178.029 176.117 0.009 0.000 1.100 352 I CA 1.243 62.536 61.300 -0.011 0.000 1.374 352 I CB -0.206 37.790 38.000 -0.008 0.000 1.057 352 I HN 0.102 nan 8.210 nan 0.000 0.413 353 I N -0.331 120.244 120.570 0.010 0.000 2.252 353 I HA -0.312 3.862 4.170 0.007 0.000 0.245 353 I C 2.502 178.666 176.117 0.078 0.000 1.102 353 I CA 1.108 62.445 61.300 0.063 0.000 1.385 353 I CB -0.345 37.722 38.000 0.111 0.000 1.064 353 I HN 0.347 nan 8.210 nan 0.000 0.414 354 C N 0.413 119.750 119.300 0.062 0.000 2.457 354 C HA 0.025 4.489 4.460 0.007 0.000 0.278 354 C C 3.132 178.150 174.990 0.046 0.000 1.309 354 C CA 0.717 59.778 59.018 0.072 0.000 1.735 354 C CB -1.049 26.726 27.740 0.058 0.000 1.992 354 C HN 0.573 nan 8.230 nan 0.000 0.493 355 A N 0.626 123.463 122.820 0.028 0.000 1.930 355 A HA 0.124 4.448 4.320 0.007 0.000 0.217 355 A C 2.355 179.956 177.584 0.028 0.000 1.175 355 A CA 1.808 53.859 52.037 0.023 0.000 0.627 355 A CB -0.799 18.209 19.000 0.013 0.000 0.815 355 A HN 0.534 nan 8.150 nan 0.000 0.443 356 A N -0.084 122.756 122.820 0.033 0.000 1.908 356 A HA -0.104 4.220 4.320 0.007 0.000 0.218 356 A C 2.077 179.683 177.584 0.038 0.000 1.181 356 A CA 1.518 53.576 52.037 0.035 0.000 0.627 356 A CB -0.649 18.375 19.000 0.040 0.000 0.818 356 A HN 0.479 nan 8.150 nan 0.000 0.445 357 L N -0.119 121.132 121.223 0.047 0.000 2.353 357 L HA -0.144 4.200 4.340 0.007 0.000 0.220 357 L C 2.610 179.503 176.870 0.039 0.000 1.133 357 L CA 1.655 56.524 54.840 0.047 0.000 0.798 357 L CB -0.371 41.724 42.059 0.060 0.000 0.922 357 L HN 0.729 nan 8.230 nan 0.000 0.445 358 T N -5.144 109.431 114.554 0.034 0.000 2.990 358 T HA 0.182 4.536 4.350 0.007 0.000 0.250 358 T C 0.742 175.455 174.700 0.023 0.000 1.041 358 T CA 0.470 62.587 62.100 0.028 0.000 1.010 358 T CB -0.527 68.357 68.868 0.027 0.000 1.003 358 T HN 0.301 nan 8.240 nan 0.000 0.499 359 N N 0.000 118.713 118.700 0.022 0.000 1.763 359 N HA 0.000 4.744 4.740 0.007 0.000 0.220 359 N CA 0.000 53.061 53.050 0.018 0.000 0.885 359 N CB 0.000 38.497 38.487 0.017 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667