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 1dzb_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVKLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGNTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcARWD DATA SEQUENCE WYFDVWGQGT TVTVSSGXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE DIELTQSPSS MYTSLGERVT ITcKASQDIN SYLRWFQQKP GKSPKTLIYY DATA SEQUENCE ATSLADGVPS RFSGSGSGQD YSLTISSLES DDTTTYYcLQ HGESPYTFGG DATA SEQUENCE GTKLEIK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.068 176.000 0.113 0.000 1.003 1 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 1 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 2 V N 2.021 122.023 119.914 0.146 0.000 2.339 2 V HA 0.623 4.017 4.120 -1.209 0.000 0.261 2 V C -0.346 175.878 176.094 0.216 0.000 1.058 2 V CA 0.214 62.649 62.300 0.226 0.000 0.897 2 V CB -0.428 31.540 31.823 0.242 0.000 1.052 2 V HN 0.800 nan 8.190 nan 0.000 0.480 3 K N 4.552 125.077 120.400 0.207 0.000 2.555 3 K HA 0.770 4.364 4.320 -1.209 0.000 0.279 3 K C -1.819 174.845 176.600 0.107 0.000 0.986 3 K CA -1.059 55.323 56.287 0.158 0.000 0.880 3 K CB 2.082 34.642 32.500 0.101 0.000 1.474 3 K HN 0.317 nan 8.250 nan 0.000 0.433 4 L N 2.136 123.410 121.223 0.085 0.000 2.319 4 L HA 0.349 3.963 4.340 -1.209 0.000 0.281 4 L C -0.909 175.958 176.870 -0.005 0.000 1.005 4 L CA -0.911 53.933 54.840 0.007 0.000 0.828 4 L CB 1.837 43.902 42.059 0.010 0.000 1.227 4 L HN 0.666 nan 8.230 nan 0.000 0.415 5 Q N 3.569 123.347 119.800 -0.037 0.000 2.274 5 Q HA 0.311 3.925 4.340 -1.209 0.000 0.256 5 Q C -0.983 175.002 176.000 -0.026 0.000 0.927 5 Q CA 0.037 55.828 55.803 -0.019 0.000 0.939 5 Q CB 1.260 29.986 28.738 -0.021 0.000 1.201 5 Q HN 0.471 nan 8.270 nan 0.000 0.426 6 Q N 1.519 121.318 119.800 -0.002 0.000 2.226 6 Q HA 0.490 4.105 4.340 -1.209 0.000 0.256 6 Q C -0.248 175.766 176.000 0.022 0.000 0.962 6 Q CA -0.703 55.108 55.803 0.012 0.000 0.887 6 Q CB 1.558 30.310 28.738 0.024 0.000 1.282 6 Q HN 0.910 nan 8.270 nan 0.000 0.449 7 S N 0.229 115.953 115.700 0.039 0.000 2.606 7 S HA 0.261 4.006 4.470 -1.209 0.000 0.257 7 S C 1.061 175.678 174.600 0.028 0.000 1.327 7 S CA -0.431 57.787 58.200 0.031 0.000 0.984 7 S CB 0.301 63.524 63.200 0.037 0.000 0.941 7 S HN 0.833 nan 8.310 nan 0.000 0.576 8 G N 0.862 109.675 108.800 0.021 0.000 3.268 8 G HA2 0.273 3.507 3.960 -1.209 0.000 0.295 8 G HA3 0.273 3.507 3.960 -1.209 0.000 0.295 8 G C 0.208 175.118 174.900 0.016 0.000 0.916 8 G CA 0.716 45.825 45.100 0.016 0.000 0.901 8 G HN 1.816 nan 8.290 nan 0.000 1.124 9 A N -1.897 120.931 122.820 0.014 0.000 2.540 9 A HA 0.663 4.258 4.320 -1.209 0.000 0.297 9 A C -0.795 176.797 177.584 0.013 0.000 1.056 9 A CA -0.493 51.554 52.037 0.016 0.000 0.700 9 A CB 1.522 20.529 19.000 0.012 0.000 1.280 9 A HN 0.473 nan 8.150 nan 0.000 0.398 10 E N 0.551 120.761 120.200 0.016 0.000 2.336 10 E HA 0.644 4.269 4.350 -1.209 0.000 0.267 10 E C -1.722 174.885 176.600 0.012 0.000 0.906 10 E CA -0.810 55.594 56.400 0.007 0.000 0.781 10 E CB 2.826 32.522 29.700 -0.006 0.000 1.261 10 E HN 0.651 nan 8.360 nan 0.000 0.436 11 L N 1.665 122.891 121.223 0.006 0.000 2.439 11 L HA 0.518 4.133 4.340 -1.209 0.000 0.270 11 L C -1.285 175.586 176.870 0.002 0.000 0.972 11 L CA -0.609 54.236 54.840 0.009 0.000 0.836 11 L CB 1.677 43.741 42.059 0.009 0.000 1.255 11 L HN 0.459 nan 8.230 nan 0.000 0.404 12 V N 0.975 120.891 119.914 0.002 0.000 3.181 12 V HA 0.658 4.052 4.120 -1.209 0.000 0.308 12 V C -0.639 175.454 176.094 -0.002 0.000 1.214 12 V CA -1.124 61.173 62.300 -0.005 0.000 1.053 12 V CB 1.903 33.718 31.823 -0.014 0.000 1.069 12 V HN 0.731 nan 8.190 nan 0.000 0.441 13 K N 1.259 121.656 120.400 -0.006 0.000 2.118 13 K HA 0.559 4.154 4.320 -1.209 0.000 0.264 13 K C -2.679 173.918 176.600 -0.005 0.000 1.000 13 K CA -1.782 54.503 56.287 -0.004 0.000 0.929 13 K CB 1.001 33.497 32.500 -0.006 0.000 1.021 13 K HN 0.531 nan 8.250 nan 0.000 0.463 14 P HA -0.077 nan 4.420 nan 0.000 0.264 14 P C 0.463 177.758 177.300 -0.009 0.000 1.183 14 P CA 1.010 64.109 63.100 -0.002 0.000 0.763 14 P CB 0.541 32.240 31.700 -0.000 0.000 0.807 15 G N 1.443 110.235 108.800 -0.013 0.000 2.279 15 G HA2 -0.171 3.063 3.960 -1.209 0.000 0.223 15 G HA3 -0.171 3.063 3.960 -1.209 0.000 0.223 15 G C 0.529 175.414 174.900 -0.025 0.000 1.015 15 G CA 0.057 45.146 45.100 -0.018 0.000 0.621 15 G HN 0.837 nan 8.290 nan 0.000 0.506 16 A N 0.056 122.861 122.820 -0.025 0.000 2.310 16 A HA 0.767 4.361 4.320 -1.209 0.000 0.260 16 A C 0.724 178.281 177.584 -0.044 0.000 1.112 16 A CA 1.119 53.137 52.037 -0.032 0.000 0.804 16 A CB 0.407 19.390 19.000 -0.028 0.000 1.081 16 A HN 1.584 nan 8.150 nan 0.000 0.499 17 S N -1.207 114.460 115.700 -0.054 0.000 2.542 17 S HA 0.678 4.423 4.470 -1.209 0.000 0.293 17 S C -0.511 174.041 174.600 -0.080 0.000 1.089 17 S CA -0.175 57.981 58.200 -0.072 0.000 0.961 17 S CB 1.301 64.455 63.200 -0.076 0.000 1.062 17 S HN 1.790 nan 8.310 nan 0.000 0.483 18 V N -0.903 118.946 119.914 -0.108 0.000 3.007 18 V HA 0.805 4.199 4.120 -1.209 0.000 0.311 18 V C -1.136 174.874 176.094 -0.140 0.000 1.120 18 V CA -1.004 61.230 62.300 -0.110 0.000 0.980 18 V CB 1.923 33.679 31.823 -0.112 0.000 1.033 18 V HN 0.938 nan 8.190 nan 0.000 0.429 19 K N 3.125 123.461 120.400 -0.107 0.000 2.535 19 K HA 0.698 4.292 4.320 -1.209 0.000 0.253 19 K C -1.330 175.243 176.600 -0.046 0.000 0.953 19 K CA -0.621 55.607 56.287 -0.097 0.000 0.863 19 K CB 1.378 33.837 32.500 -0.069 0.000 1.111 19 K HN 0.859 nan 8.250 nan 0.000 0.431 20 L N 2.618 123.778 121.223 -0.104 0.000 2.343 20 L HA 0.491 4.106 4.340 -1.209 0.000 0.275 20 L C 0.207 177.112 176.870 0.058 0.000 1.056 20 L CA -0.728 54.090 54.840 -0.037 0.000 0.804 20 L CB 1.683 43.678 42.059 -0.106 0.000 1.203 20 L HN 0.690 nan 8.230 nan 0.000 0.440 21 S N 0.405 116.156 115.700 0.086 0.000 2.600 21 S HA 0.644 4.388 4.470 -1.209 0.000 0.300 21 S C -0.878 173.740 174.600 0.030 0.000 1.087 21 S CA -0.813 57.347 58.200 -0.066 0.000 0.965 21 S CB 2.016 65.121 63.200 -0.159 0.000 1.089 21 S HN 0.752 nan 8.310 nan 0.000 0.496 22 c N 2.684 121.232 118.600 -0.088 0.000 2.679 22 c HA 0.695 4.539 4.570 -1.209 0.000 0.354 22 c C -0.537 173.441 174.090 -0.187 0.000 1.067 22 c CA -0.014 56.245 56.329 -0.116 0.000 1.317 22 c CB -0.269 42.109 42.510 -0.221 0.000 1.843 22 c HN 0.955 nan 8.230 nan 0.000 0.459 23 T N 5.031 119.491 114.554 -0.156 0.000 2.771 23 T HA 0.697 4.321 4.350 -1.209 0.000 0.281 23 T C 0.317 174.906 174.700 -0.185 0.000 0.982 23 T CA -0.013 61.986 62.100 -0.168 0.000 0.978 23 T CB 1.438 70.232 68.868 -0.124 0.000 0.930 23 T HN 1.054 nan 8.240 nan 0.000 0.447 24 A N 2.912 125.566 122.820 -0.277 0.000 2.279 24 A HA 0.836 4.430 4.320 -1.209 0.000 0.303 24 A C 0.212 177.588 177.584 -0.347 0.000 1.108 24 A CA -0.693 51.089 52.037 -0.424 0.000 0.830 24 A CB 0.597 19.036 19.000 -0.935 0.000 1.106 24 A HN 0.918 nan 8.150 nan 0.000 0.493 25 S N -0.556 114.969 115.700 -0.291 0.000 2.548 25 S HA 0.689 4.433 4.470 -1.209 0.000 0.276 25 S C 0.347 174.917 174.600 -0.050 0.000 1.129 25 S CA 0.252 58.363 58.200 -0.148 0.000 0.931 25 S CB 1.261 64.426 63.200 -0.059 0.000 1.068 25 S HN 2.645 nan 8.310 nan 0.000 0.480 26 G N 1.083 109.889 108.800 0.011 0.000 2.254 26 G HA2 -0.063 3.171 3.960 -1.209 0.000 0.225 26 G HA3 -0.063 3.171 3.960 -1.209 0.000 0.225 26 G C -0.214 174.849 174.900 0.272 0.000 1.003 26 G CA 0.331 45.525 45.100 0.157 0.000 0.622 26 G HN 1.968 nan 8.290 nan 0.000 0.507 27 F N -0.734 119.224 119.950 0.014 0.000 2.713 27 F HA 0.768 4.576 4.527 -1.198 0.000 0.311 27 F C -1.088 174.707 175.800 -0.009 0.000 1.141 27 F CA -2.232 55.769 58.000 0.001 0.000 0.939 27 F CB 0.409 39.406 39.000 -0.005 0.000 1.325 27 F HN -0.100 nan 8.300 nan 0.000 0.453 28 N N 2.604 121.377 118.700 0.122 0.000 2.434 28 N HA 0.314 4.328 4.740 -1.209 0.000 0.272 28 N C 1.348 176.899 175.510 0.070 0.000 1.040 28 N CA -0.386 52.665 53.050 0.000 0.000 0.956 28 N CB 1.859 40.363 38.487 0.028 0.000 1.108 28 N HN 0.941 nan 8.380 nan 0.000 0.481 29 I N 0.540 121.080 120.570 -0.050 0.000 2.567 29 I HA -0.184 3.261 4.170 -1.209 0.000 0.257 29 I C 1.767 177.928 176.117 0.073 0.000 1.184 29 I CA 0.935 62.261 61.300 0.042 0.000 1.451 29 I CB -0.123 37.851 38.000 -0.043 0.000 1.089 29 I HN 0.252 nan 8.210 nan 0.000 0.441 30 K N 0.998 121.425 120.400 0.045 0.000 2.211 30 K HA -0.156 3.438 4.320 -1.209 0.000 0.204 30 K C 0.529 177.168 176.600 0.065 0.000 1.047 30 K CA 1.417 57.731 56.287 0.046 0.000 0.935 30 K CB -0.779 31.737 32.500 0.027 0.000 0.728 30 K HN 0.472 nan 8.250 nan 0.000 0.452 31 D N 1.542 121.989 120.400 0.079 0.000 2.336 31 D HA 0.023 3.937 4.640 -1.209 0.000 0.228 31 D C 0.772 177.102 176.300 0.050 0.000 1.120 31 D CA 0.379 54.412 54.000 0.056 0.000 0.839 31 D CB 0.447 41.270 40.800 0.039 0.000 0.932 31 D HN 0.482 nan 8.370 nan 0.000 0.509 32 T N -3.211 111.403 114.554 0.101 0.000 2.626 32 T HA 0.461 4.086 4.350 -1.209 0.000 0.279 32 T C -1.099 173.748 174.700 0.244 0.000 0.983 32 T CA -0.749 61.406 62.100 0.093 0.000 1.059 32 T CB 1.855 70.800 68.868 0.127 0.000 1.396 32 T HN -0.235 nan 8.240 nan 0.000 0.519 33 Y N 0.074 120.356 120.300 -0.029 0.000 2.446 33 Y HA 0.713 4.537 4.550 -1.210 0.000 0.345 33 Y C -0.115 175.683 175.900 -0.169 0.000 0.984 33 Y CA -2.295 55.735 58.100 -0.116 0.000 1.058 33 Y CB 2.139 40.517 38.460 -0.136 0.000 1.220 33 Y HN 0.534 nan 8.280 nan 0.000 0.455 34 M N 3.308 122.825 119.600 -0.138 0.000 2.311 34 M HA 0.325 4.080 4.480 -1.209 0.000 0.325 34 M C -1.050 174.970 176.300 -0.466 0.000 1.061 34 M CA -0.725 54.435 55.300 -0.232 0.000 0.957 34 M CB 1.210 33.710 32.600 -0.166 0.000 1.646 34 M HN 0.692 nan 8.290 nan 0.000 0.434 35 H N 0.635 119.395 119.070 -0.516 0.000 2.499 35 H HA 0.546 4.400 4.556 -1.170 0.000 0.340 35 H C -1.387 173.491 175.328 -0.750 0.000 1.148 35 H CA 0.163 55.850 56.048 -0.602 0.000 1.215 35 H CB 1.459 30.657 29.762 -0.940 0.000 1.529 35 H HN 0.578 nan 8.280 nan 0.000 0.510 36 W N 1.669 122.696 121.300 -0.455 0.000 2.736 36 W HA 0.604 4.545 4.660 -1.199 0.000 0.335 36 W C -1.153 175.208 176.519 -0.264 0.000 1.059 36 W CA -0.582 56.575 57.345 -0.314 0.000 1.226 36 W CB 1.609 30.899 29.460 -0.282 0.000 1.416 36 W HN 0.232 nan 8.180 nan 0.000 0.505 37 V N 3.030 123.042 119.914 0.163 0.000 2.638 37 V HA 0.390 3.785 4.120 -1.209 0.000 0.306 37 V C -0.405 175.803 176.094 0.192 0.000 1.052 37 V CA -1.526 60.897 62.300 0.205 0.000 0.885 37 V CB 1.718 33.731 31.823 0.317 0.000 0.999 37 V HN 0.431 nan 8.190 nan 0.000 0.424 38 K N 3.291 123.711 120.400 0.033 0.000 2.123 38 K HA 0.654 4.248 4.320 -1.209 0.000 0.259 38 K C -0.788 175.735 176.600 -0.128 0.000 0.960 38 K CA -0.565 55.615 56.287 -0.178 0.000 0.872 38 K CB 1.489 33.924 32.500 -0.108 0.000 1.079 38 K HN 0.762 nan 8.250 nan 0.000 0.440 39 Q N 3.844 123.519 119.800 -0.208 0.000 2.444 39 Q HA 0.207 3.821 4.340 -1.209 0.000 0.251 39 Q C -1.304 174.625 176.000 -0.120 0.000 0.939 39 Q CA -0.575 55.159 55.803 -0.114 0.000 0.740 39 Q CB 1.224 29.945 28.738 -0.029 0.000 1.308 39 Q HN 0.558 nan 8.270 nan 0.000 0.461 40 R N 3.306 123.770 120.500 -0.059 0.000 2.590 40 R HA 0.209 3.823 4.340 -1.209 0.000 0.274 40 R C -2.247 174.049 176.300 -0.008 0.000 1.061 40 R CA -1.396 54.687 56.100 -0.027 0.000 1.081 40 R CB 0.312 30.623 30.300 0.018 0.000 0.984 40 R HN 0.408 nan 8.270 nan 0.000 0.448 41 P HA -0.110 nan 4.420 nan 0.000 0.261 41 P C -0.668 176.646 177.300 0.023 0.000 1.183 41 P CA 0.766 63.871 63.100 0.008 0.000 0.761 41 P CB 0.434 32.140 31.700 0.010 0.000 0.785 42 E N -0.682 119.537 120.200 0.030 0.000 3.170 42 E HA -0.254 3.371 4.350 -1.209 0.000 0.284 42 E C 0.119 176.754 176.600 0.058 0.000 0.967 42 E CA 1.100 57.525 56.400 0.041 0.000 0.919 42 E CB -1.574 28.148 29.700 0.036 0.000 1.469 42 E HN 0.610 nan 8.360 nan 0.000 0.444 43 Q N -0.691 119.146 119.800 0.061 0.000 2.873 43 Q HA 0.659 4.273 4.340 -1.209 0.000 0.297 43 Q C 0.415 176.477 176.000 0.104 0.000 1.064 43 Q CA -0.052 55.801 55.803 0.083 0.000 0.816 43 Q CB 1.905 30.683 28.738 0.067 0.000 1.481 43 Q HN 0.138 nan 8.270 nan 0.000 0.488 44 G N 0.131 109.007 108.800 0.127 0.000 2.580 44 G HA2 0.439 3.673 3.960 -1.209 0.000 0.278 44 G HA3 0.439 3.673 3.960 -1.209 0.000 0.278 44 G C -0.451 174.352 174.900 -0.161 0.000 1.212 44 G CA -0.570 44.590 45.100 0.100 0.000 0.939 44 G HN 0.449 nan 8.290 nan 0.000 0.513 45 L N 0.425 121.290 121.223 -0.596 0.000 2.416 45 L HA 0.253 3.868 4.340 -1.209 0.000 0.272 45 L C 0.231 176.895 176.870 -0.344 0.000 1.161 45 L CA 0.157 54.536 54.840 -0.769 0.000 0.845 45 L CB 0.657 41.641 42.059 -1.792 0.000 1.119 45 L HN 0.522 nan 8.230 nan 0.000 0.464 46 E N 2.324 122.536 120.200 0.020 0.000 2.187 46 E HA 0.149 3.773 4.350 -1.209 0.000 0.268 46 E C -1.394 175.551 176.600 0.575 0.000 0.896 46 E CA -0.734 55.906 56.400 0.399 0.000 0.766 46 E CB 1.899 31.847 29.700 0.413 0.000 1.142 46 E HN 0.412 nan 8.360 nan 0.000 0.408 47 W N 4.959 126.615 121.300 0.594 0.000 2.266 47 W HA 0.197 4.133 4.660 -1.208 0.000 0.317 47 W C 0.547 177.177 176.519 0.185 0.000 1.310 47 W CA -0.280 57.334 57.345 0.449 0.000 1.207 47 W CB 0.485 30.204 29.460 0.431 0.000 1.199 47 W HN 0.685 nan 8.180 nan 0.000 0.544 48 I N 3.718 124.057 120.570 -0.385 0.000 2.927 48 I HA 0.625 4.069 4.170 -1.209 0.000 0.268 48 I C 0.878 176.573 176.117 -0.703 0.000 1.153 48 I CA 1.015 61.933 61.300 -0.638 0.000 1.459 48 I CB -0.137 37.306 38.000 -0.928 0.000 1.149 48 I HN 0.499 nan 8.210 nan 0.000 0.443 49 G N 0.787 108.686 108.800 -1.503 0.000 2.324 49 G HA2 0.533 3.767 3.960 -1.209 0.000 0.293 49 G HA3 0.533 3.767 3.960 -1.209 0.000 0.293 49 G C -1.718 172.379 174.900 -1.339 0.000 1.297 49 G CA -0.622 43.418 45.100 -1.765 0.000 0.853 49 G HN 0.608 nan 8.290 nan 0.000 0.535 50 R N -1.498 118.444 120.500 -0.931 0.000 2.764 50 R HA 0.855 4.470 4.340 -1.209 0.000 0.270 50 R C -1.446 174.508 176.300 -0.577 0.000 1.014 50 R CA -0.894 54.806 56.100 -0.666 0.000 0.904 50 R CB 1.575 31.425 30.300 -0.750 0.000 1.236 50 R HN 0.861 nan 8.270 nan 0.000 0.466 51 I N 1.121 121.417 120.570 -0.458 0.000 2.608 51 I HA 0.389 3.833 4.170 -1.209 0.000 0.295 51 I C -1.208 174.672 176.117 -0.395 0.000 1.049 51 I CA -1.339 59.742 61.300 -0.365 0.000 1.063 51 I CB 2.033 39.916 38.000 -0.195 0.000 1.248 51 I HN 0.864 nan 8.210 nan 0.000 0.424 52 D N 8.683 128.839 120.400 -0.407 0.000 2.396 52 D HA 0.383 4.297 4.640 -1.209 0.000 0.225 52 D C -2.057 174.179 176.300 -0.108 0.000 1.121 52 D CA -2.205 51.626 54.000 -0.281 0.000 0.853 52 D CB 1.918 42.520 40.800 -0.331 0.000 1.043 52 D HN 0.213 nan 8.370 nan 0.000 0.500 53 P HA -0.037 nan 4.420 nan 0.000 0.222 53 P C 1.015 178.314 177.300 -0.002 0.000 1.147 53 P CA 0.804 63.895 63.100 -0.015 0.000 0.790 53 P CB 0.243 31.947 31.700 0.006 0.000 0.780 54 A N 0.739 123.567 122.820 0.014 0.000 1.972 54 A HA -0.184 3.411 4.320 -1.209 0.000 0.219 54 A C 1.632 179.218 177.584 0.003 0.000 1.169 54 A CA 2.105 54.152 52.037 0.017 0.000 0.635 54 A CB -1.107 17.914 19.000 0.035 0.000 0.810 54 A HN 0.376 nan 8.150 nan 0.000 0.446 55 N N -4.027 114.666 118.700 -0.011 0.000 2.118 55 N HA 0.308 4.322 4.740 -1.209 0.000 0.226 55 N C 0.789 176.279 175.510 -0.033 0.000 1.305 55 N CA 0.904 53.944 53.050 -0.017 0.000 0.890 55 N CB -0.043 38.437 38.487 -0.011 0.000 1.118 55 N HN 0.692 nan 8.380 nan 0.000 0.511 56 G N 0.221 108.992 108.800 -0.048 0.000 2.148 56 G HA2 -0.311 2.923 3.960 -1.209 0.000 0.254 56 G HA3 -0.311 2.923 3.960 -1.209 0.000 0.254 56 G C -0.738 174.109 174.900 -0.089 0.000 0.981 56 G CA 0.001 45.065 45.100 -0.060 0.000 0.670 56 G HN 0.432 nan 8.290 nan 0.000 0.528 57 N N 1.513 120.143 118.700 -0.116 0.000 2.497 57 N HA 0.455 4.469 4.740 -1.209 0.000 0.268 57 N C 0.515 175.893 175.510 -0.219 0.000 1.171 57 N CA 1.034 54.002 53.050 -0.136 0.000 0.948 57 N CB 1.215 39.628 38.487 -0.124 0.000 1.069 57 N HN 0.613 nan 8.380 nan 0.000 0.460 58 T N -1.291 113.149 114.554 -0.189 0.000 2.856 58 T HA 0.596 4.221 4.350 -1.209 0.000 0.283 58 T C -0.222 174.296 174.700 -0.302 0.000 1.008 58 T CA -0.885 61.025 62.100 -0.318 0.000 0.997 58 T CB 2.244 70.913 68.868 -0.332 0.000 0.992 58 T HN 0.056 nan 8.240 nan 0.000 0.454 59 K N 1.316 121.449 120.400 -0.446 0.000 2.378 59 K HA 0.691 4.285 4.320 -1.209 0.000 0.252 59 K C -1.908 174.437 176.600 -0.425 0.000 0.931 59 K CA -0.984 55.173 56.287 -0.216 0.000 0.794 59 K CB 1.297 33.796 32.500 -0.002 0.000 1.181 59 K HN 0.757 nan 8.250 nan 0.000 0.425 60 Y N -0.330 119.982 120.300 0.020 0.000 2.605 60 Y HA 0.316 4.142 4.550 -1.206 0.000 0.343 60 Y C 0.022 176.072 175.900 0.251 0.000 1.036 60 Y CA -1.007 57.079 58.100 -0.025 0.000 1.065 60 Y CB 1.413 39.871 38.460 -0.003 0.000 1.288 60 Y HN 0.483 nan 8.280 nan 0.000 0.481 61 D N 1.926 122.634 120.400 0.512 0.000 2.351 61 D HA 0.142 4.057 4.640 -1.209 0.000 0.251 61 D C -1.978 174.549 176.300 0.378 0.000 1.137 61 D CA -1.716 52.599 54.000 0.525 0.000 0.879 61 D CB 1.825 43.008 40.800 0.637 0.000 1.181 61 D HN 0.233 nan 8.370 nan 0.000 0.448 62 P HA -0.157 nan 4.420 nan 0.000 0.219 62 P C 1.261 178.595 177.300 0.056 0.000 1.146 62 P CA 1.181 64.360 63.100 0.132 0.000 0.808 62 P CB 0.188 31.951 31.700 0.106 0.000 0.779 63 K N -0.580 119.837 120.400 0.028 0.000 2.044 63 K HA -0.185 3.409 4.320 -1.209 0.000 0.210 63 K C 1.434 177.879 176.600 -0.259 0.000 1.049 63 K CA 1.699 57.890 56.287 -0.159 0.000 0.927 63 K CB -0.540 31.795 32.500 -0.274 0.000 0.713 63 K HN 0.081 nan 8.250 nan 0.000 0.443 64 F N 0.965 120.923 119.950 0.013 0.000 2.664 64 F HA 0.114 3.917 4.527 -1.206 0.000 0.296 64 F C 0.967 176.634 175.800 -0.222 0.000 1.125 64 F CA 0.030 57.999 58.000 -0.051 0.000 1.444 64 F CB -0.016 38.998 39.000 0.024 0.000 1.114 64 F HN 0.130 nan 8.300 nan 0.000 0.576 65 Q N 0.356 120.063 119.800 -0.155 0.000 2.244 65 Q HA 0.344 3.958 4.340 -1.209 0.000 0.278 65 Q C 1.094 176.937 176.000 -0.261 0.000 1.093 65 Q CA 1.042 56.598 55.803 -0.412 0.000 0.916 65 Q CB 0.230 28.787 28.738 -0.301 0.000 1.159 65 Q HN 0.532 nan 8.270 nan 0.000 0.384 66 G N 3.832 112.462 108.800 -0.284 0.000 2.254 66 G HA2 -0.253 2.982 3.960 -1.209 0.000 0.225 66 G HA3 -0.253 2.982 3.960 -1.209 0.000 0.225 66 G C 0.815 175.636 174.900 -0.131 0.000 1.003 66 G CA 0.316 45.312 45.100 -0.173 0.000 0.622 66 G HN 0.603 nan 8.290 nan 0.000 0.507 67 K N 0.229 120.560 120.400 -0.115 0.000 2.190 67 K HA 0.566 4.160 4.320 -1.209 0.000 0.202 67 K C 1.160 177.718 176.600 -0.070 0.000 1.045 67 K CA 0.925 57.174 56.287 -0.064 0.000 0.976 67 K CB 0.401 32.897 32.500 -0.006 0.000 0.849 67 K HN 0.560 nan 8.250 nan 0.000 0.468 68 A N 1.425 124.204 122.820 -0.067 0.000 2.318 68 A HA 0.501 4.095 4.320 -1.209 0.000 0.324 68 A C -0.887 176.607 177.584 -0.151 0.000 1.170 68 A CA -0.380 51.599 52.037 -0.097 0.000 0.810 68 A CB 1.314 20.309 19.000 -0.008 0.000 1.198 68 A HN 0.035 nan 8.150 nan 0.000 0.484 69 T N 3.066 117.536 114.554 -0.141 0.000 2.879 69 T HA 0.504 4.129 4.350 -1.209 0.000 0.290 69 T C -0.457 174.183 174.700 -0.100 0.000 0.993 69 T CA -0.041 62.023 62.100 -0.060 0.000 0.975 69 T CB 0.699 69.509 68.868 -0.097 0.000 0.981 69 T HN 0.475 nan 8.240 nan 0.000 0.439 70 I N 3.810 124.378 120.570 -0.002 0.000 2.359 70 I HA 0.528 3.973 4.170 -1.209 0.000 0.294 70 I C 0.750 176.839 176.117 -0.047 0.000 0.987 70 I CA -0.505 60.716 61.300 -0.132 0.000 1.225 70 I CB 1.519 39.406 38.000 -0.190 0.000 1.366 70 I HN 0.709 nan 8.210 nan 0.000 0.466 71 T N 2.342 116.903 114.554 0.012 0.000 2.838 71 T HA 0.932 4.556 4.350 -1.209 0.000 0.292 71 T C -0.659 174.142 174.700 0.169 0.000 1.113 71 T CA -0.914 61.216 62.100 0.050 0.000 1.008 71 T CB 2.252 71.119 68.868 -0.002 0.000 1.259 71 T HN 0.715 nan 8.240 nan 0.000 0.520 72 A N 0.068 122.977 122.820 0.148 0.000 2.593 72 A HA 0.783 4.378 4.320 -1.209 0.000 0.290 72 A C -1.875 175.813 177.584 0.173 0.000 1.126 72 A CA -0.662 51.485 52.037 0.184 0.000 0.695 72 A CB 1.891 20.934 19.000 0.072 0.000 1.290 72 A HN 0.869 nan 8.150 nan 0.000 0.414 73 D N 0.519 121.024 120.400 0.175 0.000 2.402 73 D HA 0.319 4.233 4.640 -1.209 0.000 0.252 73 D C 0.886 177.220 176.300 0.056 0.000 1.294 73 D CA 0.433 54.508 54.000 0.125 0.000 0.948 73 D CB 1.214 42.136 40.800 0.203 0.000 1.202 73 D HN 0.527 nan 8.370 nan 0.000 0.561 74 T N -0.375 114.195 114.554 0.028 0.000 3.118 74 T HA -0.070 3.555 4.350 -1.209 0.000 0.260 74 T C 1.620 176.319 174.700 -0.003 0.000 1.139 74 T CA 1.076 63.179 62.100 0.005 0.000 1.085 74 T CB -0.015 68.857 68.868 0.006 0.000 0.934 74 T HN 0.229 nan 8.240 nan 0.000 0.518 75 S N 1.407 117.110 115.700 0.005 0.000 2.388 75 S HA 0.016 3.761 4.470 -1.209 0.000 0.223 75 S C 2.204 176.800 174.600 -0.005 0.000 1.034 75 S CA 0.720 58.919 58.200 -0.001 0.000 0.963 75 S CB -0.682 62.520 63.200 0.004 0.000 0.827 75 S HN 0.473 nan 8.310 nan 0.000 0.481 76 S N 1.796 117.500 115.700 0.007 0.000 2.522 76 S HA 0.042 3.786 4.470 -1.209 0.000 0.227 76 S C 0.781 175.359 174.600 -0.036 0.000 0.986 76 S CA 0.515 58.716 58.200 0.001 0.000 0.929 76 S CB -1.297 61.932 63.200 0.047 0.000 0.769 76 S HN 0.675 nan 8.310 nan 0.000 0.529 77 N N 0.416 119.086 118.700 -0.050 0.000 2.740 77 N HA -0.132 3.883 4.740 -1.209 0.000 0.248 77 N C -1.261 174.166 175.510 -0.138 0.000 1.062 77 N CA 0.790 53.779 53.050 -0.101 0.000 0.704 77 N CB -1.155 37.247 38.487 -0.143 0.000 0.968 77 N HN 0.383 nan 8.380 nan 0.000 0.547 78 T N 0.226 114.712 114.554 -0.114 0.000 2.841 78 T HA 0.679 4.304 4.350 -1.209 0.000 0.283 78 T C -0.210 174.336 174.700 -0.257 0.000 1.000 78 T CA -0.235 61.729 62.100 -0.226 0.000 0.977 78 T CB 1.944 70.635 68.868 -0.295 0.000 0.979 78 T HN 0.341 nan 8.240 nan 0.000 0.446 79 A N 2.533 125.196 122.820 -0.261 0.000 2.312 79 A HA 0.849 4.444 4.320 -1.209 0.000 0.328 79 A C -1.479 176.013 177.584 -0.153 0.000 1.158 79 A CA -0.598 51.393 52.037 -0.077 0.000 0.821 79 A CB 0.567 19.626 19.000 0.099 0.000 1.170 79 A HN 0.796 nan 8.150 nan 0.000 0.490 80 Y N 0.322 120.720 120.300 0.163 0.000 2.602 80 Y HA 0.654 4.479 4.550 -1.207 0.000 0.342 80 Y C -0.318 175.303 175.900 -0.464 0.000 1.029 80 Y CA -1.134 56.945 58.100 -0.035 0.000 1.080 80 Y CB 1.997 40.394 38.460 -0.105 0.000 1.284 80 Y HN 0.466 nan 8.280 nan 0.000 0.485 81 L N 3.024 123.892 121.223 -0.592 0.000 2.457 81 L HA 0.412 4.026 4.340 -1.209 0.000 0.266 81 L C -1.219 175.361 176.870 -0.483 0.000 0.979 81 L CA -0.683 53.616 54.840 -0.902 0.000 0.857 81 L CB 1.341 42.428 42.059 -1.619 0.000 1.213 81 L HN 0.854 nan 8.230 nan 0.000 0.418 82 Q N 4.475 124.074 119.800 -0.334 0.000 2.296 82 Q HA 0.535 4.149 4.340 -1.209 0.000 0.257 82 Q C -1.634 174.217 176.000 -0.249 0.000 0.942 82 Q CA -0.215 55.442 55.803 -0.242 0.000 0.939 82 Q CB 1.027 29.658 28.738 -0.178 0.000 1.198 82 Q HN 0.538 nan 8.270 nan 0.000 0.429 83 L N 3.093 124.169 121.223 -0.246 0.000 2.325 83 L HA 0.683 4.298 4.340 -1.209 0.000 0.278 83 L C -0.377 176.410 176.870 -0.138 0.000 1.023 83 L CA -0.204 54.510 54.840 -0.210 0.000 0.811 83 L CB 1.402 43.297 42.059 -0.275 0.000 1.249 83 L HN 0.967 nan 8.230 nan 0.000 0.431 84 S N -0.742 114.898 115.700 -0.099 0.000 2.618 84 S HA 0.564 4.309 4.470 -1.209 0.000 0.277 84 S C -0.203 174.365 174.600 -0.054 0.000 1.138 84 S CA -0.779 57.374 58.200 -0.078 0.000 0.844 84 S CB 1.626 64.779 63.200 -0.078 0.000 1.127 84 S HN 0.493 nan 8.310 nan 0.000 0.474 85 S N 0.237 115.909 115.700 -0.047 0.000 3.550 85 S HA -0.137 3.607 4.470 -1.209 0.000 0.372 85 S C 0.141 174.728 174.600 -0.023 0.000 0.966 85 S CA 0.187 58.367 58.200 -0.034 0.000 1.229 85 S CB -1.874 61.306 63.200 -0.035 0.000 0.917 85 S HN 0.622 nan 8.310 nan 0.000 0.496 86 L N 1.410 122.620 121.223 -0.022 0.000 2.456 86 L HA 0.389 4.003 4.340 -1.209 0.000 0.272 86 L C 1.184 178.057 176.870 0.005 0.000 1.189 86 L CA 0.332 55.169 54.840 -0.006 0.000 0.846 86 L CB 0.517 42.569 42.059 -0.011 0.000 1.111 86 L HN 0.575 nan 8.230 nan 0.000 0.475 87 T N -1.995 112.571 114.554 0.020 0.000 2.907 87 T HA 0.248 3.872 4.350 -1.209 0.000 0.290 87 T C 0.813 175.533 174.700 0.034 0.000 1.066 87 T CA -0.616 61.496 62.100 0.020 0.000 1.012 87 T CB 1.669 70.546 68.868 0.015 0.000 1.184 87 T HN 0.402 nan 8.240 nan 0.000 0.522 88 S N 0.091 115.808 115.700 0.029 0.000 2.419 88 S HA -0.087 3.657 4.470 -1.209 0.000 0.235 88 S C 1.565 176.192 174.600 0.045 0.000 1.019 88 S CA 1.327 59.547 58.200 0.034 0.000 0.982 88 S CB -0.479 62.736 63.200 0.025 0.000 0.789 88 S HN 0.798 nan 8.310 nan 0.000 0.490 89 E N 0.648 120.875 120.200 0.045 0.000 2.515 89 E HA -0.080 3.544 4.350 -1.209 0.000 0.201 89 E C 0.348 177.002 176.600 0.090 0.000 1.071 89 E CA 0.458 56.891 56.400 0.054 0.000 0.880 89 E CB -0.018 29.706 29.700 0.040 0.000 0.828 89 E HN 0.432 nan 8.360 nan 0.000 0.540 90 D N 0.108 120.573 120.400 0.109 0.000 2.398 90 D HA 0.013 3.927 4.640 -1.209 0.000 0.210 90 D C 0.005 176.434 176.300 0.216 0.000 1.094 90 D CA 0.251 54.365 54.000 0.189 0.000 0.839 90 D CB 0.523 41.417 40.800 0.157 0.000 0.963 90 D HN -0.100 nan 8.370 nan 0.000 0.506 91 T N 1.490 116.120 114.554 0.126 0.000 2.799 91 T HA 0.505 4.130 4.350 -1.209 0.000 0.296 91 T C 0.114 174.848 174.700 0.056 0.000 0.947 91 T CA 0.116 62.277 62.100 0.101 0.000 1.141 91 T CB 0.747 69.650 68.868 0.059 0.000 0.891 91 T HN 0.179 nan 8.240 nan 0.000 0.533 92 A N 3.247 126.084 122.820 0.028 0.000 2.452 92 A HA 0.565 4.160 4.320 -1.209 0.000 0.294 92 A C -1.429 176.017 177.584 -0.229 0.000 1.010 92 A CA -0.757 51.180 52.037 -0.168 0.000 0.613 92 A CB 0.680 19.438 19.000 -0.404 0.000 1.363 92 A HN 0.552 nan 8.150 nan 0.000 0.463 93 V N 0.998 120.711 119.914 -0.336 0.000 2.394 93 V HA 0.502 3.896 4.120 -1.209 0.000 0.282 93 V C -1.240 174.558 176.094 -0.494 0.000 1.031 93 V CA -0.083 62.022 62.300 -0.325 0.000 0.881 93 V CB 0.812 32.429 31.823 -0.344 0.000 0.982 93 V HN 0.660 nan 8.190 nan 0.000 0.451 94 Y N 4.448 124.642 120.300 -0.176 0.000 2.328 94 Y HA 0.595 4.420 4.550 -1.210 0.000 0.337 94 Y C -0.334 175.558 175.900 -0.013 0.000 0.966 94 Y CA -0.484 57.624 58.100 0.013 0.000 1.136 94 Y CB 1.307 39.837 38.460 0.117 0.000 1.170 94 Y HN 0.529 nan 8.280 nan 0.000 0.470 95 Y N 1.899 122.348 120.300 0.248 0.000 2.446 95 Y HA 0.564 4.400 4.550 -1.191 0.000 0.338 95 Y C 0.272 176.024 175.900 -0.245 0.000 1.055 95 Y CA -1.221 56.941 58.100 0.104 0.000 1.101 95 Y CB 1.356 39.988 38.460 0.287 0.000 1.221 95 Y HN 0.701 nan 8.280 nan 0.000 0.460 96 c N 0.716 119.086 118.600 -0.382 0.000 2.454 96 c HA 1.031 4.875 4.570 -1.209 0.000 0.336 96 c C -0.268 173.421 174.090 -0.669 0.000 1.189 96 c CA -0.757 54.966 56.329 -1.011 0.000 1.877 96 c CB 0.432 42.104 42.510 -1.396 0.000 2.348 96 c HN 1.050 nan 8.230 nan 0.000 0.508 97 A N 2.225 124.542 122.820 -0.840 0.000 2.589 97 A HA 0.865 4.459 4.320 -1.209 0.000 0.296 97 A C -0.767 176.416 177.584 -0.669 0.000 1.062 97 A CA -0.763 50.752 52.037 -0.871 0.000 0.686 97 A CB 1.171 19.147 19.000 -1.706 0.000 1.282 97 A HN 1.307 nan 8.150 nan 0.000 0.404 98 R N 0.546 120.823 120.500 -0.372 0.000 2.346 98 R HA 0.723 4.337 4.340 -1.209 0.000 0.311 98 R C -1.747 174.504 176.300 -0.081 0.000 0.983 98 R CA -0.222 55.784 56.100 -0.157 0.000 0.880 98 R CB 0.889 31.132 30.300 -0.095 0.000 1.100 98 R HN 0.558 nan 8.270 nan 0.000 0.453 99 W N 2.692 123.918 121.300 -0.124 0.000 2.554 99 W HA 0.437 4.541 4.660 -0.927 0.000 0.324 99 W C -0.992 175.379 176.519 -0.247 0.000 1.018 99 W CA -0.628 56.579 57.345 -0.230 0.000 1.243 99 W CB 1.829 31.032 29.460 -0.430 0.000 1.345 99 W HN 0.737 nan 8.180 nan 0.000 0.441 100 D N 0.866 121.247 120.400 -0.031 0.000 2.706 100 D HA 0.232 4.147 4.640 -1.209 0.000 0.225 100 D C -1.311 174.898 176.300 -0.151 0.000 1.241 100 D CA -0.618 53.274 54.000 -0.179 0.000 0.784 100 D CB 1.139 41.889 40.800 -0.083 0.000 1.521 100 D HN 0.191 nan 8.370 nan 0.000 0.461 101 W N 3.629 124.869 121.300 -0.101 0.000 2.443 101 W HA 0.118 4.053 4.660 -1.207 0.000 0.335 101 W C 0.546 176.762 176.519 -0.506 0.000 1.382 101 W CA 0.104 57.183 57.345 -0.443 0.000 1.305 101 W CB -0.120 29.215 29.460 -0.209 0.000 1.283 101 W HN 0.402 nan 8.180 nan 0.000 0.567 102 Y N 1.352 121.050 120.300 -1.003 0.000 3.978 102 Y HA -0.305 3.571 4.550 -1.125 0.000 0.219 102 Y C 0.381 176.122 175.900 -0.266 0.000 1.153 102 Y CA 0.599 58.353 58.100 -0.576 0.000 1.718 102 Y CB -2.541 35.699 38.460 -0.365 0.000 1.541 102 Y HN 0.477 nan 8.280 nan 0.000 0.640 103 F N -1.061 118.927 119.950 0.064 0.000 2.875 103 F HA 0.245 4.037 4.527 -1.224 0.000 0.334 103 F C 0.291 176.142 175.800 0.085 0.000 1.228 103 F CA -1.176 56.858 58.000 0.057 0.000 1.094 103 F CB 0.458 39.435 39.000 -0.038 0.000 1.239 103 F HN -0.191 nan 8.300 nan 0.000 0.509 104 D N 1.565 122.174 120.400 0.348 0.000 2.424 104 D HA 0.340 4.254 4.640 -1.209 0.000 0.244 104 D C -0.108 176.384 176.300 0.319 0.000 1.134 104 D CA 0.692 54.911 54.000 0.365 0.000 0.881 104 D CB 1.916 42.999 40.800 0.471 0.000 1.191 104 D HN -0.139 nan 8.370 nan 0.000 0.445 105 V N 2.815 122.875 119.914 0.244 0.000 2.623 105 V HA 0.341 3.735 4.120 -1.209 0.000 0.304 105 V C -0.981 175.232 176.094 0.199 0.000 1.054 105 V CA -0.905 61.542 62.300 0.245 0.000 0.882 105 V CB 1.515 33.447 31.823 0.180 0.000 1.002 105 V HN 0.462 nan 8.190 nan 0.000 0.424 106 W N 2.073 123.412 121.300 0.065 0.000 2.627 106 W HA 0.762 4.648 4.660 -1.289 0.000 0.339 106 W C 0.775 177.306 176.519 0.020 0.000 1.058 106 W CA -0.563 56.782 57.345 0.001 0.000 1.223 106 W CB 1.421 30.849 29.460 -0.054 0.000 1.389 106 W HN 0.778 nan 8.180 nan 0.000 0.541 107 G N 1.418 110.358 108.800 0.233 0.000 2.651 107 G HA2 0.200 3.434 3.960 -1.209 0.000 0.260 107 G HA3 0.200 3.434 3.960 -1.209 0.000 0.260 107 G C 0.611 175.678 174.900 0.278 0.000 1.216 107 G CA -0.344 44.852 45.100 0.161 0.000 0.913 107 G HN 0.503 nan 8.290 nan 0.000 0.535 108 Q N -0.198 119.706 119.800 0.173 0.000 2.444 108 Q HA 0.262 3.877 4.340 -1.209 0.000 0.206 108 Q C 0.784 176.856 176.000 0.120 0.000 0.948 108 Q CA 0.786 56.693 55.803 0.174 0.000 0.946 108 Q CB -0.510 28.283 28.738 0.091 0.000 1.027 108 Q HN 1.881 nan 8.270 nan 0.000 0.513 109 G N 0.988 109.799 108.800 0.018 0.000 2.719 109 G HA2 -0.108 3.126 3.960 -1.209 0.000 0.686 109 G HA3 -0.108 3.126 3.960 -1.209 0.000 0.686 109 G C -0.558 174.246 174.900 -0.159 0.000 1.201 109 G CA -0.271 44.611 45.100 -0.364 0.000 0.768 109 G HN 0.754 nan 8.290 nan 0.000 0.629 110 T N -1.087 113.401 114.554 -0.111 0.000 2.879 110 T HA 0.715 4.339 4.350 -1.209 0.000 0.290 110 T C 0.054 174.771 174.700 0.028 0.000 0.993 110 T CA 0.051 62.154 62.100 0.006 0.000 0.975 110 T CB 1.903 70.818 68.868 0.077 0.000 0.981 110 T HN 1.020 nan 8.240 nan 0.000 0.439 111 T N 3.125 117.686 114.554 0.012 0.000 2.832 111 T HA 0.515 4.139 4.350 -1.209 0.000 0.296 111 T C -0.102 174.649 174.700 0.086 0.000 0.968 111 T CA -0.473 61.645 62.100 0.030 0.000 1.107 111 T CB 0.893 69.761 68.868 0.001 0.000 0.916 111 T HN 0.641 nan 8.240 nan 0.000 0.517 112 V N 3.965 123.970 119.914 0.153 0.000 2.444 112 V HA 0.447 3.841 4.120 -1.209 0.000 0.294 112 V C 0.065 176.226 176.094 0.111 0.000 1.022 112 V CA -0.698 61.686 62.300 0.140 0.000 0.850 112 V CB 2.009 33.941 31.823 0.182 0.000 0.992 112 V HN 0.983 nan 8.190 nan 0.000 0.426 113 T N 4.459 119.051 114.554 0.063 0.000 2.786 113 T HA 0.506 4.131 4.350 -1.209 0.000 0.283 113 T C -0.384 174.338 174.700 0.038 0.000 0.992 113 T CA -0.386 61.743 62.100 0.048 0.000 0.954 113 T CB 1.590 70.476 68.868 0.031 0.000 0.934 113 T HN 0.305 nan 8.240 nan 0.000 0.440 114 V N 3.323 123.261 119.914 0.041 0.000 2.350 114 V HA 0.593 3.987 4.120 -1.209 0.000 0.276 114 V C 0.262 176.368 176.094 0.022 0.000 1.028 114 V CA -0.480 61.837 62.300 0.028 0.000 0.860 114 V CB 1.312 33.156 31.823 0.033 0.000 0.990 114 V HN 0.892 nan 8.190 nan 0.000 0.453 115 S N 3.860 119.569 115.700 0.014 0.000 2.500 115 S HA 0.785 4.529 4.470 -1.209 0.000 0.301 115 S C -0.192 174.413 174.600 0.008 0.000 1.092 115 S CA -0.376 57.831 58.200 0.012 0.000 1.030 115 S CB 1.636 64.842 63.200 0.011 0.000 1.031 115 S HN 0.989 nan 8.310 nan 0.000 0.483 116 S N 2.776 118.481 115.700 0.008 0.000 2.638 116 S HA 1.019 4.764 4.470 -1.209 0.000 0.302 116 S C 0.081 174.684 174.600 0.005 0.000 1.096 116 S CA -0.266 57.937 58.200 0.006 0.000 0.953 116 S CB 1.464 64.667 63.200 0.006 0.000 1.107 116 S HN 1.372 nan 8.310 nan 0.000 0.503 202 I N 1.162 121.768 120.570 0.060 0.000 2.598 202 I HA 0.124 3.568 4.170 -1.209 0.000 0.284 202 I C 0.841 176.990 176.117 0.053 0.000 1.140 202 I CA 0.434 61.760 61.300 0.044 0.000 1.420 202 I CB 0.071 38.081 38.000 0.018 0.000 1.387 202 I HN -0.032 nan 8.210 nan 0.000 0.553 203 E N 6.432 126.663 120.200 0.051 0.000 2.156 203 E HA 0.509 4.133 4.350 -1.209 0.000 0.279 203 E C -1.195 175.439 176.600 0.055 0.000 0.965 203 E CA -0.420 56.018 56.400 0.062 0.000 0.789 203 E CB 1.077 30.814 29.700 0.061 0.000 1.098 203 E HN 0.437 nan 8.360 nan 0.000 0.397 204 L N 4.246 125.508 121.223 0.066 0.000 2.298 204 L HA 0.453 4.067 4.340 -1.209 0.000 0.284 204 L C -0.595 176.329 176.870 0.090 0.000 1.013 204 L CA -0.651 54.224 54.840 0.059 0.000 0.824 204 L CB 1.828 43.903 42.059 0.027 0.000 1.221 204 L HN 0.537 nan 8.230 nan 0.000 0.418 205 T N 2.639 117.246 114.554 0.089 0.000 2.758 205 T HA 0.336 3.960 4.350 -1.209 0.000 0.285 205 T C -0.259 174.510 174.700 0.115 0.000 0.981 205 T CA -0.483 61.675 62.100 0.098 0.000 0.965 205 T CB 1.546 70.462 68.868 0.080 0.000 0.927 205 T HN 0.459 nan 8.240 nan 0.000 0.448 206 Q N 1.772 121.648 119.800 0.127 0.000 2.293 206 Q HA 0.555 4.169 4.340 -1.209 0.000 0.261 206 Q C -0.833 175.233 176.000 0.111 0.000 0.960 206 Q CA -0.552 55.341 55.803 0.150 0.000 0.882 206 Q CB 1.391 30.234 28.738 0.174 0.000 1.275 206 Q HN 0.577 nan 8.270 nan 0.000 0.445 207 S N 4.625 120.388 115.700 0.104 0.000 2.789 207 S HA 0.501 4.246 4.470 -1.209 0.000 0.286 207 S C -2.609 172.012 174.600 0.035 0.000 1.153 207 S CA -0.982 57.255 58.200 0.062 0.000 1.084 207 S CB 1.393 64.625 63.200 0.053 0.000 1.036 207 S HN 0.437 nan 8.310 nan 0.000 0.484 208 P HA 0.503 nan 4.420 nan 0.000 0.298 208 P C 0.536 177.840 177.300 0.007 0.000 1.341 208 P CA -0.685 62.419 63.100 0.007 0.000 0.988 208 P CB 1.972 33.666 31.700 -0.010 0.000 1.265 209 S N 0.630 116.336 115.700 0.010 0.000 2.382 209 S HA 0.010 3.754 4.470 -1.209 0.000 0.228 209 S C 0.843 175.427 174.600 -0.027 0.000 1.027 209 S CA 1.393 59.597 58.200 0.008 0.000 0.991 209 S CB -0.277 62.935 63.200 0.021 0.000 0.823 209 S HN 0.730 nan 8.310 nan 0.000 0.469 210 S N -0.710 114.958 115.700 -0.053 0.000 2.651 210 S HA 0.759 4.503 4.470 -1.209 0.000 0.279 210 S C -0.854 173.653 174.600 -0.155 0.000 1.148 210 S CA -0.911 57.215 58.200 -0.122 0.000 0.837 210 S CB 2.061 65.168 63.200 -0.154 0.000 1.138 210 S HN 0.329 nan 8.310 nan 0.000 0.478 211 M N 1.537 120.975 119.600 -0.271 0.000 2.389 211 M HA 0.388 4.142 4.480 -1.209 0.000 0.291 211 M C -2.495 173.606 176.300 -0.331 0.000 1.128 211 M CA -0.399 54.771 55.300 -0.218 0.000 0.942 211 M CB 1.615 34.154 32.600 -0.102 0.000 1.783 211 M HN 0.910 nan 8.290 nan 0.000 0.501 212 Y N 1.481 121.777 120.300 -0.007 0.000 2.330 212 Y HA 0.725 4.551 4.550 -1.206 0.000 0.336 212 Y C 0.497 176.387 175.900 -0.017 0.000 1.036 212 Y CA -0.305 57.791 58.100 -0.007 0.000 1.125 212 Y CB 1.831 40.289 38.460 -0.004 0.000 1.194 212 Y HN 0.636 nan 8.280 nan 0.000 0.469 213 T N -0.072 114.551 114.554 0.115 0.000 2.804 213 T HA 0.791 4.415 4.350 -1.209 0.000 0.290 213 T C -0.908 173.818 174.700 0.043 0.000 1.099 213 T CA -0.644 61.484 62.100 0.046 0.000 1.011 213 T CB 1.518 70.381 68.868 -0.008 0.000 1.291 213 T HN 0.481 nan 8.240 nan 0.000 0.523 214 S N 0.803 116.511 115.700 0.013 0.000 2.548 214 S HA 0.440 4.185 4.470 -1.209 0.000 0.286 214 S C 0.129 174.724 174.600 -0.009 0.000 1.098 214 S CA -0.686 57.519 58.200 0.009 0.000 0.930 214 S CB 1.479 64.682 63.200 0.005 0.000 1.070 214 S HN 0.906 nan 8.310 nan 0.000 0.480 215 L N 2.831 124.049 121.223 -0.008 0.000 5.377 215 L HA 0.046 3.660 4.340 -1.209 0.000 0.273 215 L C 0.941 177.794 176.870 -0.029 0.000 1.422 215 L CA 1.649 56.479 54.840 -0.017 0.000 0.757 215 L CB -1.309 40.745 42.059 -0.008 0.000 1.309 215 L HN 0.932 nan 8.230 nan 0.000 0.391 216 G N -1.514 107.264 108.800 -0.037 0.000 4.446 216 G HA2 -0.009 3.225 3.960 -1.209 0.000 0.205 216 G HA3 -0.009 3.225 3.960 -1.209 0.000 0.205 216 G C 0.167 175.036 174.900 -0.052 0.000 0.820 216 G CA -0.067 45.006 45.100 -0.045 0.000 0.792 216 G HN 0.423 nan 8.290 nan 0.000 0.525 217 E N 0.512 120.681 120.200 -0.053 0.000 2.405 217 E HA 0.577 4.201 4.350 -1.209 0.000 0.253 217 E C 0.310 176.862 176.600 -0.081 0.000 1.257 217 E CA -0.696 55.670 56.400 -0.056 0.000 0.960 217 E CB 0.682 30.355 29.700 -0.044 0.000 1.077 217 E HN 0.185 nan 8.360 nan 0.000 0.512 218 R N 1.230 121.681 120.500 -0.081 0.000 2.338 218 R HA 0.379 3.993 4.340 -1.209 0.000 0.317 218 R C -1.694 174.538 176.300 -0.114 0.000 0.968 218 R CA -0.564 55.474 56.100 -0.103 0.000 0.849 218 R CB 0.952 31.199 30.300 -0.087 0.000 1.128 218 R HN 0.271 nan 8.270 nan 0.000 0.448 219 V N 3.503 123.322 119.914 -0.157 0.000 2.495 219 V HA 0.413 3.808 4.120 -1.209 0.000 0.298 219 V C -0.310 175.665 176.094 -0.197 0.000 1.031 219 V CA -0.677 61.520 62.300 -0.171 0.000 0.871 219 V CB 1.967 33.671 31.823 -0.198 0.000 0.988 219 V HN 0.812 nan 8.190 nan 0.000 0.432 220 T N 6.110 120.564 114.554 -0.166 0.000 2.809 220 T HA 0.684 4.308 4.350 -1.209 0.000 0.284 220 T C -0.429 174.172 174.700 -0.165 0.000 0.992 220 T CA -0.118 61.882 62.100 -0.167 0.000 0.957 220 T CB 0.943 69.743 68.868 -0.112 0.000 0.942 220 T HN 0.396 nan 8.240 nan 0.000 0.439 221 I N 3.071 123.505 120.570 -0.227 0.000 2.603 221 I HA 0.560 4.004 4.170 -1.209 0.000 0.300 221 I C 0.606 176.676 176.117 -0.078 0.000 1.017 221 I CA -0.719 60.482 61.300 -0.165 0.000 1.098 221 I CB 2.281 40.134 38.000 -0.244 0.000 1.279 221 I HN 0.648 nan 8.210 nan 0.000 0.437 222 T N 1.110 115.709 114.554 0.075 0.000 2.930 222 T HA 0.591 4.215 4.350 -1.209 0.000 0.290 222 T C -0.966 173.932 174.700 0.329 0.000 1.052 222 T CA -0.801 61.409 62.100 0.184 0.000 1.017 222 T CB 1.836 70.768 68.868 0.107 0.000 1.137 222 T HN 0.679 nan 8.240 nan 0.000 0.511 223 c N 1.964 120.782 118.600 0.364 0.000 2.522 223 c HA 0.659 4.503 4.570 -1.209 0.000 0.344 223 c C -1.010 173.222 174.090 0.236 0.000 1.104 223 c CA -0.605 55.896 56.329 0.287 0.000 1.317 223 c CB -0.313 42.332 42.510 0.226 0.000 1.896 223 c HN 1.011 nan 8.230 nan 0.000 0.443 224 K N 4.131 124.624 120.400 0.155 0.000 2.244 224 K HA 0.820 4.414 4.320 -1.209 0.000 0.260 224 K C -0.054 176.604 176.600 0.098 0.000 0.951 224 K CA -0.136 56.224 56.287 0.123 0.000 0.826 224 K CB 2.019 34.567 32.500 0.080 0.000 1.108 224 K HN 0.774 nan 8.250 nan 0.000 0.433 225 A N 1.091 123.971 122.820 0.100 0.000 2.793 225 A HA 0.655 4.249 4.320 -1.209 0.000 0.236 225 A C -0.779 176.836 177.584 0.053 0.000 1.242 225 A CA -0.694 51.384 52.037 0.067 0.000 0.885 225 A CB 1.095 20.132 19.000 0.062 0.000 1.436 225 A HN 0.509 nan 8.150 nan 0.000 0.483 226 S N 0.970 116.695 115.700 0.041 0.000 2.062 226 S HA 0.442 4.187 4.470 -1.209 0.000 0.163 226 S C -0.603 174.015 174.600 0.030 0.000 1.612 226 S CA -0.319 57.901 58.200 0.034 0.000 1.251 226 S CB 0.490 63.710 63.200 0.033 0.000 1.174 226 S HN 0.665 nan 8.310 nan 0.000 0.428 227 Q N 1.614 121.433 119.800 0.031 0.000 2.407 227 Q HA -0.156 3.459 4.340 -1.209 0.000 0.323 227 Q C 0.232 176.249 176.000 0.029 0.000 1.421 227 Q CA 0.180 56.001 55.803 0.029 0.000 0.799 227 Q CB -1.144 27.605 28.738 0.019 0.000 1.073 227 Q HN 0.649 nan 8.270 nan 0.000 0.345 228 D N 0.592 121.022 120.400 0.049 0.000 2.327 228 D HA 0.008 3.922 4.640 -1.209 0.000 0.205 228 D C 1.248 177.541 176.300 -0.011 0.000 1.036 228 D CA 2.164 56.167 54.000 0.005 0.000 0.897 228 D CB 0.215 41.032 40.800 0.029 0.000 1.117 228 D HN 0.578 nan 8.370 nan 0.000 0.471 229 I N -2.697 117.860 120.570 -0.023 0.000 2.529 229 I HA 0.081 3.525 4.170 -1.209 0.000 0.313 229 I C -1.691 174.338 176.117 -0.147 0.000 2.227 229 I CA -0.793 60.485 61.300 -0.036 0.000 0.966 229 I CB 0.617 38.656 38.000 0.065 0.000 1.615 229 I HN -0.075 nan 8.210 nan 0.000 0.641 230 N N 2.140 120.694 118.700 -0.242 0.000 2.405 230 N HA 0.325 4.339 4.740 -1.209 0.000 0.260 230 N C -0.223 174.883 175.510 -0.674 0.000 1.152 230 N CA 0.478 53.351 53.050 -0.296 0.000 0.948 230 N CB 0.508 38.885 38.487 -0.185 0.000 1.111 230 N HN 0.614 nan 8.380 nan 0.000 0.485 231 S N 0.195 115.611 115.700 -0.474 0.000 3.477 231 S HA -0.239 3.505 4.470 -1.209 0.000 0.357 231 S C -0.395 173.775 174.600 -0.716 0.000 1.083 231 S CA 0.584 58.413 58.200 -0.618 0.000 1.042 231 S CB -2.006 60.563 63.200 -1.053 0.000 0.911 231 S HN 0.514 nan 8.310 nan 0.000 0.490 232 Y N 0.680 120.760 120.300 -0.367 0.000 2.636 232 Y HA 0.618 4.428 4.550 -1.232 0.000 0.334 232 Y C 0.243 175.700 175.900 -0.738 0.000 1.286 232 Y CA -0.961 56.794 58.100 -0.576 0.000 1.688 232 Y CB 0.081 38.059 38.460 -0.802 0.000 1.662 232 Y HN 0.442 nan 8.280 nan 0.000 0.465 233 L N 2.537 123.540 121.223 -0.366 0.000 2.438 233 L HA 0.605 4.220 4.340 -1.209 0.000 0.270 233 L C -0.888 175.750 176.870 -0.386 0.000 0.972 233 L CA -0.650 53.889 54.840 -0.502 0.000 0.831 233 L CB 1.427 42.945 42.059 -0.902 0.000 1.273 233 L HN 0.285 nan 8.230 nan 0.000 0.405 234 R N 3.153 123.324 120.500 -0.547 0.000 2.604 234 R HA 0.451 4.065 4.340 -1.209 0.000 0.287 234 R C -1.689 174.071 176.300 -0.901 0.000 0.970 234 R CA -0.445 55.215 56.100 -0.732 0.000 0.946 234 R CB 1.508 31.174 30.300 -1.055 0.000 1.127 234 R HN 0.571 nan 8.270 nan 0.000 0.473 235 W N 2.513 123.490 121.300 -0.538 0.000 2.391 235 W HA 0.365 4.302 4.660 -1.205 0.000 0.311 235 W C -0.693 175.515 176.519 -0.517 0.000 1.087 235 W CA -0.319 56.823 57.345 -0.339 0.000 1.209 235 W CB 0.850 30.216 29.460 -0.157 0.000 1.273 235 W HN 0.350 nan 8.180 nan 0.000 0.482 236 F N 1.730 121.793 119.950 0.188 0.000 2.538 236 F HA 0.397 4.405 4.527 -0.864 0.000 0.325 236 F C 0.129 175.911 175.800 -0.029 0.000 1.066 236 F CA -1.241 56.780 58.000 0.035 0.000 0.946 236 F CB 1.879 40.901 39.000 0.035 0.000 1.199 236 F HN 0.153 nan 8.300 nan 0.000 0.473 237 Q N 2.643 122.435 119.800 -0.012 0.000 2.321 237 Q HA 0.361 3.976 4.340 -1.209 0.000 0.270 237 Q C -1.638 174.201 176.000 -0.269 0.000 1.032 237 Q CA -0.687 54.889 55.803 -0.379 0.000 0.784 237 Q CB 1.994 30.447 28.738 -0.476 0.000 1.264 237 Q HN 0.797 nan 8.270 nan 0.000 0.448 238 Q N 3.882 123.526 119.800 -0.260 0.000 2.310 238 Q HA 0.355 3.970 4.340 -1.209 0.000 0.270 238 Q C -1.356 174.556 176.000 -0.146 0.000 1.025 238 Q CA -0.634 55.053 55.803 -0.193 0.000 0.772 238 Q CB 1.435 30.098 28.738 -0.125 0.000 1.253 238 Q HN 0.586 nan 8.270 nan 0.000 0.450 239 K N 3.158 123.486 120.400 -0.121 0.000 2.098 239 K HA 0.571 4.166 4.320 -1.209 0.000 0.258 239 K C -2.601 173.974 176.600 -0.042 0.000 0.973 239 K CA -2.144 54.102 56.287 -0.068 0.000 0.898 239 K CB 0.812 33.283 32.500 -0.050 0.000 1.057 239 K HN 0.308 nan 8.250 nan 0.000 0.447 240 P HA -0.087 nan 4.420 nan 0.000 0.260 240 P C 0.682 177.982 177.300 0.000 0.000 1.172 240 P CA 1.206 64.304 63.100 -0.002 0.000 0.760 240 P CB 0.153 31.856 31.700 0.005 0.000 0.773 241 G N 1.487 110.293 108.800 0.010 0.000 2.184 241 G HA2 -0.227 3.007 3.960 -1.209 0.000 0.264 241 G HA3 -0.227 3.007 3.960 -1.209 0.000 0.264 241 G C 0.114 175.027 174.900 0.021 0.000 0.975 241 G CA 0.108 45.219 45.100 0.018 0.000 0.642 241 G HN 0.532 nan 8.290 nan 0.000 0.536 242 K N 0.510 120.909 120.400 -0.002 0.000 2.295 242 K HA 0.685 4.279 4.320 -1.209 0.000 0.239 242 K C 0.564 177.122 176.600 -0.070 0.000 0.991 242 K CA -0.063 56.212 56.287 -0.021 0.000 0.845 242 K CB 1.576 34.047 32.500 -0.049 0.000 1.197 242 K HN 0.449 nan 8.250 nan 0.000 0.441 243 S N 0.774 116.411 115.700 -0.103 0.000 2.603 243 S HA 0.387 4.131 4.470 -1.209 0.000 0.268 243 S C -2.436 171.764 174.600 -0.667 0.000 1.317 243 S CA -1.206 56.742 58.200 -0.419 0.000 1.012 243 S CB 0.158 63.216 63.200 -0.236 0.000 0.926 243 S HN 0.246 nan 8.310 nan 0.000 0.539 244 P HA 0.230 nan 4.420 nan 0.000 0.268 244 P C -0.655 176.233 177.300 -0.688 0.000 1.205 244 P CA -0.353 62.162 63.100 -0.975 0.000 0.771 244 P CB 0.267 31.101 31.700 -1.443 0.000 0.858 245 K N 0.396 120.650 120.400 -0.243 0.000 2.156 245 K HA 0.577 4.171 4.320 -1.209 0.000 0.254 245 K C -0.810 175.866 176.600 0.127 0.000 0.950 245 K CA -0.678 55.586 56.287 -0.038 0.000 0.849 245 K CB 0.718 33.188 32.500 -0.049 0.000 1.100 245 K HN 0.145 nan 8.250 nan 0.000 0.434 246 T N 3.698 118.338 114.554 0.143 0.000 2.737 246 T HA 0.186 3.810 4.350 -1.209 0.000 0.296 246 T C 0.946 175.513 174.700 -0.220 0.000 0.922 246 T CA -0.519 61.513 62.100 -0.113 0.000 1.079 246 T CB 0.385 69.066 68.868 -0.312 0.000 0.892 246 T HN 0.541 nan 8.240 nan 0.000 0.514 247 L N 3.053 124.112 121.223 -0.273 0.000 2.221 247 L HA 0.427 4.042 4.340 -1.209 0.000 0.202 247 L C 0.567 177.320 176.870 -0.195 0.000 1.074 247 L CA 0.758 55.442 54.840 -0.260 0.000 0.795 247 L CB 0.176 42.019 42.059 -0.359 0.000 0.960 247 L HN 0.512 nan 8.230 nan 0.000 0.458 248 I N -1.555 118.878 120.570 -0.229 0.000 2.619 248 I HA 0.283 3.727 4.170 -1.209 0.000 0.292 248 I C -1.366 174.584 176.117 -0.278 0.000 1.100 248 I CA -0.670 60.571 61.300 -0.097 0.000 1.043 248 I CB 2.589 40.659 38.000 0.118 0.000 1.239 248 I HN -0.174 nan 8.210 nan 0.000 0.420 249 Y N 3.911 124.217 120.300 0.010 0.000 2.487 249 Y HA 0.274 4.351 4.550 -0.788 0.000 0.337 249 Y C 0.019 176.064 175.900 0.242 0.000 1.076 249 Y CA -0.576 57.569 58.100 0.075 0.000 1.115 249 Y CB 0.924 39.333 38.460 -0.085 0.000 1.235 249 Y HN 0.448 nan 8.280 nan 0.000 0.468 250 Y N 2.158 122.713 120.300 0.426 0.000 3.108 250 Y HA -0.306 3.503 4.550 -1.235 0.000 0.208 250 Y C 0.989 176.949 175.900 0.100 0.000 1.245 250 Y CA 0.805 59.043 58.100 0.230 0.000 1.171 250 Y CB -1.263 37.168 38.460 -0.048 0.000 1.331 250 Y HN 0.900 nan 8.280 nan 0.000 0.534 251 A N -1.471 121.351 122.820 0.002 0.000 3.292 251 A HA -0.417 3.178 4.320 -1.209 0.000 0.241 251 A C 1.898 179.578 177.584 0.161 0.000 0.569 251 A CA 3.294 55.345 52.037 0.023 0.000 1.149 251 A CB -2.190 16.803 19.000 -0.013 0.000 1.321 251 A HN 1.765 nan 8.150 nan 0.000 0.679 252 T N -4.067 110.573 114.554 0.144 0.000 3.041 252 T HA 0.563 4.187 4.350 -1.209 0.000 0.276 252 T C 0.384 175.183 174.700 0.165 0.000 0.948 252 T CA 1.248 63.435 62.100 0.145 0.000 0.885 252 T CB 0.192 69.122 68.868 0.103 0.000 1.175 252 T HN 1.486 nan 8.240 nan 0.000 0.529 253 S N 1.980 117.811 115.700 0.219 0.000 2.438 253 S HA 0.607 4.351 4.470 -1.209 0.000 0.293 253 S C 0.068 174.844 174.600 0.293 0.000 1.141 253 S CA -0.815 57.543 58.200 0.262 0.000 1.080 253 S CB -0.082 63.325 63.200 0.345 0.000 0.978 253 S HN 0.444 nan 8.310 nan 0.000 0.479 254 L N 4.280 125.646 121.223 0.239 0.000 2.453 254 L HA 0.279 3.893 4.340 -1.209 0.000 0.272 254 L C 1.079 178.139 176.870 0.316 0.000 1.182 254 L CA -0.576 54.391 54.840 0.210 0.000 0.858 254 L CB 0.409 42.558 42.059 0.149 0.000 1.120 254 L HN 0.774 nan 8.230 nan 0.000 0.474 255 A N 3.285 126.256 122.820 0.251 0.000 2.406 255 A HA 0.090 3.685 4.320 -1.209 0.000 0.243 255 A C -0.104 177.623 177.584 0.239 0.000 1.082 255 A CA -0.573 51.679 52.037 0.358 0.000 0.786 255 A CB 0.091 19.208 19.000 0.195 0.000 1.029 255 A HN 0.711 nan 8.150 nan 0.000 0.495 256 D N 0.446 120.985 120.400 0.232 0.000 2.434 256 D HA 0.366 4.280 4.640 -1.209 0.000 0.252 256 D C 1.240 177.586 176.300 0.077 0.000 1.185 256 D CA 1.955 56.019 54.000 0.106 0.000 0.886 256 D CB 0.762 41.589 40.800 0.046 0.000 1.148 256 D HN 1.080 nan 8.370 nan 0.000 0.483 257 G N 1.619 110.455 108.800 0.061 0.000 2.176 257 G HA2 -0.260 2.974 3.960 -1.209 0.000 0.253 257 G HA3 -0.260 2.974 3.960 -1.209 0.000 0.253 257 G C 0.374 175.314 174.900 0.066 0.000 0.979 257 G CA -0.099 45.033 45.100 0.054 0.000 0.641 257 G HN 0.509 nan 8.290 nan 0.000 0.530 258 V N 2.684 122.642 119.914 0.073 0.000 2.508 258 V HA 0.367 3.761 4.120 -1.209 0.000 0.281 258 V C -0.987 175.200 176.094 0.154 0.000 1.041 258 V CA -1.134 61.215 62.300 0.081 0.000 1.016 258 V CB 0.992 32.822 31.823 0.013 0.000 0.984 258 V HN 0.188 nan 8.190 nan 0.000 0.478 259 P HA 0.008 nan 4.420 nan 0.000 0.266 259 P C 0.953 178.372 177.300 0.197 0.000 1.180 259 P CA 0.336 63.557 63.100 0.203 0.000 0.765 259 P CB 0.405 32.245 31.700 0.233 0.000 0.806 260 S N 1.945 117.708 115.700 0.105 0.000 2.419 260 S HA -0.191 3.553 4.470 -1.209 0.000 0.235 260 S C 1.526 176.156 174.600 0.051 0.000 1.019 260 S CA 1.132 59.376 58.200 0.074 0.000 0.982 260 S CB -0.428 62.792 63.200 0.034 0.000 0.789 260 S HN 0.501 nan 8.310 nan 0.000 0.490 261 R N 0.044 120.543 120.500 -0.002 0.000 2.193 261 R HA 0.008 3.622 4.340 -1.209 0.000 0.229 261 R C -0.147 176.040 176.300 -0.188 0.000 1.110 261 R CA 0.620 56.647 56.100 -0.123 0.000 0.988 261 R CB -0.374 29.793 30.300 -0.222 0.000 0.871 261 R HN 0.345 nan 8.270 nan 0.000 0.458 262 F N 0.800 120.729 119.950 -0.034 0.000 2.379 262 F HA 0.227 4.045 4.527 -1.181 0.000 0.332 262 F C 0.676 176.444 175.800 -0.054 0.000 1.096 262 F CA -0.378 57.585 58.000 -0.061 0.000 1.105 262 F CB 1.548 40.528 39.000 -0.034 0.000 1.189 262 F HN -0.110 nan 8.300 nan 0.000 0.515 263 S N 0.298 116.067 115.700 0.115 0.000 2.547 263 S HA 0.815 4.559 4.470 -1.209 0.000 0.270 263 S C -0.854 173.738 174.600 -0.014 0.000 1.150 263 S CA -0.946 57.285 58.200 0.052 0.000 0.850 263 S CB 1.404 64.617 63.200 0.022 0.000 1.118 263 S HN 0.974 nan 8.310 nan 0.000 0.461 264 G N 0.255 109.069 108.800 0.024 0.000 2.482 264 G HA2 0.707 3.942 3.960 -1.209 0.000 0.317 264 G HA3 0.707 3.942 3.960 -1.209 0.000 0.317 264 G C -1.047 173.905 174.900 0.086 0.000 1.241 264 G CA -0.708 44.417 45.100 0.043 0.000 0.967 264 G HN 0.806 nan 8.290 nan 0.000 0.482 265 S N -1.374 114.394 115.700 0.113 0.000 2.618 265 S HA 0.942 4.686 4.470 -1.209 0.000 0.277 265 S C 0.140 174.797 174.600 0.094 0.000 1.138 265 S CA 0.381 58.628 58.200 0.078 0.000 0.844 265 S CB 1.829 65.035 63.200 0.010 0.000 1.127 265 S HN 2.257 nan 8.310 nan 0.000 0.474 266 G N 1.101 109.881 108.800 -0.033 0.000 2.612 266 G HA2 0.295 3.529 3.960 -1.209 0.000 0.686 266 G HA3 0.295 3.529 3.960 -1.209 0.000 0.686 266 G C -0.607 174.157 174.900 -0.227 0.000 1.274 266 G CA -0.211 44.743 45.100 -0.243 0.000 0.849 266 G HN 1.689 nan 8.290 nan 0.000 0.595 267 S N -0.948 114.503 115.700 -0.415 0.000 2.672 267 S HA 1.044 4.788 4.470 -1.209 0.000 0.271 267 S C 1.076 175.455 174.600 -0.367 0.000 1.171 267 S CA 0.646 58.703 58.200 -0.238 0.000 0.817 267 S CB 1.308 64.425 63.200 -0.139 0.000 1.150 267 S HN 3.165 nan 8.310 nan 0.000 0.478 268 G N 1.167 109.880 108.800 -0.144 0.000 2.523 268 G HA2 -0.267 2.968 3.960 -1.209 0.000 0.271 268 G HA3 -0.267 2.968 3.960 -1.209 0.000 0.271 268 G C 0.316 175.173 174.900 -0.073 0.000 1.146 268 G CA 0.693 45.720 45.100 -0.121 0.000 0.961 268 G HN 0.886 nan 8.290 nan 0.000 0.549 269 Q N 0.267 119.989 119.800 -0.131 0.000 2.378 269 Q HA 0.198 3.812 4.340 -1.209 0.000 0.229 269 Q C -0.408 175.540 176.000 -0.086 0.000 0.882 269 Q CA 0.447 56.245 55.803 -0.008 0.000 0.936 269 Q CB 0.671 29.405 28.738 -0.007 0.000 1.092 269 Q HN 0.557 nan 8.270 nan 0.000 0.535 270 D N 0.075 120.260 120.400 -0.359 0.000 2.344 270 D HA 0.279 4.193 4.640 -1.209 0.000 0.239 270 D C -1.025 174.950 176.300 -0.541 0.000 1.064 270 D CA -0.118 53.724 54.000 -0.263 0.000 0.829 270 D CB 1.021 41.738 40.800 -0.138 0.000 1.129 270 D HN -0.013 nan 8.370 nan 0.000 0.506 271 Y N 0.218 120.555 120.300 0.062 0.000 2.598 271 Y HA 0.495 4.336 4.550 -1.182 0.000 0.340 271 Y C 0.670 176.693 175.900 0.205 0.000 1.038 271 Y CA -0.720 57.459 58.100 0.130 0.000 1.100 271 Y CB 2.114 40.664 38.460 0.150 0.000 1.281 271 Y HN 0.302 nan 8.280 nan 0.000 0.488 272 S N 1.966 117.868 115.700 0.335 0.000 2.570 272 S HA 0.674 4.418 4.470 -1.209 0.000 0.270 272 S C -2.307 172.222 174.600 -0.119 0.000 1.149 272 S CA -0.848 57.430 58.200 0.130 0.000 0.837 272 S CB 1.977 65.184 63.200 0.012 0.000 1.124 272 S HN 0.662 nan 8.310 nan 0.000 0.465 273 L N 2.914 123.823 121.223 -0.524 0.000 2.362 273 L HA 0.799 4.414 4.340 -1.209 0.000 0.275 273 L C -0.869 175.734 176.870 -0.445 0.000 0.998 273 L CA 0.023 54.392 54.840 -0.784 0.000 0.820 273 L CB 1.470 42.505 42.059 -1.707 0.000 1.270 273 L HN 1.195 nan 8.230 nan 0.000 0.415 274 T N 2.862 117.247 114.554 -0.281 0.000 2.861 274 T HA 0.683 4.307 4.350 -1.209 0.000 0.287 274 T C -0.249 174.323 174.700 -0.212 0.000 1.003 274 T CA -0.593 61.373 62.100 -0.222 0.000 0.977 274 T CB 1.847 70.622 68.868 -0.155 0.000 0.996 274 T HN 0.448 nan 8.240 nan 0.000 0.448 275 I N 3.178 123.579 120.570 -0.281 0.000 2.355 275 I HA 0.257 3.702 4.170 -1.209 0.000 0.288 275 I C 1.433 177.392 176.117 -0.263 0.000 0.999 275 I CA -0.766 60.303 61.300 -0.386 0.000 1.163 275 I CB 1.803 39.512 38.000 -0.486 0.000 1.316 275 I HN 0.941 nan 8.210 nan 0.000 0.454 276 S N 4.098 119.663 115.700 -0.225 0.000 2.407 276 S HA -0.050 3.694 4.470 -1.209 0.000 0.192 276 S C 0.848 175.358 174.600 -0.150 0.000 1.169 276 S CA 0.360 58.469 58.200 -0.152 0.000 1.496 276 S CB -0.547 62.586 63.200 -0.112 0.000 0.918 276 S HN 0.667 nan 8.310 nan 0.000 0.388 277 S N 2.335 117.954 115.700 -0.136 0.000 2.400 277 S HA 0.450 4.194 4.470 -1.209 0.000 0.295 277 S C -0.313 174.201 174.600 -0.144 0.000 1.113 277 S CA -0.798 57.333 58.200 -0.116 0.000 1.064 277 S CB -0.120 63.030 63.200 -0.084 0.000 0.990 277 S HN 0.538 nan 8.310 nan 0.000 0.502 278 L N 3.637 124.775 121.223 -0.142 0.000 2.628 278 L HA 0.053 3.668 4.340 -1.209 0.000 0.274 278 L C 0.258 177.067 176.870 -0.102 0.000 1.209 278 L CA 0.572 55.324 54.840 -0.146 0.000 0.930 278 L CB 0.133 42.127 42.059 -0.109 0.000 1.183 278 L HN 0.693 nan 8.230 nan 0.000 0.492 279 E N 2.484 122.620 120.200 -0.106 0.000 2.280 279 E HA 0.136 3.760 4.350 -1.209 0.000 0.264 279 E C 0.491 177.080 176.600 -0.018 0.000 1.064 279 E CA -0.246 56.120 56.400 -0.055 0.000 0.900 279 E CB 1.272 30.941 29.700 -0.052 0.000 1.123 279 E HN 0.552 nan 8.360 nan 0.000 0.418 280 S N 0.585 116.285 115.700 -0.000 0.000 2.561 280 S HA -0.076 3.668 4.470 -1.209 0.000 0.225 280 S C 0.491 175.111 174.600 0.034 0.000 0.977 280 S CA 0.568 58.778 58.200 0.016 0.000 0.926 280 S CB -0.146 63.062 63.200 0.014 0.000 0.769 280 S HN 0.407 nan 8.310 nan 0.000 0.533 281 D N 1.422 121.850 120.400 0.045 0.000 2.347 281 D HA 0.010 3.924 4.640 -1.209 0.000 0.213 281 D C 0.763 177.128 176.300 0.109 0.000 0.985 281 D CA 0.395 54.436 54.000 0.068 0.000 0.879 281 D CB -0.210 40.640 40.800 0.083 0.000 0.919 281 D HN 0.473 nan 8.370 nan 0.000 0.526 282 D N 0.375 120.846 120.400 0.119 0.000 2.355 282 D HA -0.067 3.847 4.640 -1.209 0.000 0.218 282 D C 0.917 177.342 176.300 0.208 0.000 1.004 282 D CA 0.343 54.471 54.000 0.212 0.000 0.880 282 D CB -0.250 40.625 40.800 0.124 0.000 0.911 282 D HN 0.067 nan 8.370 nan 0.000 0.528 283 T N 1.084 115.708 114.554 0.116 0.000 2.793 283 T HA 0.280 3.904 4.350 -1.209 0.000 0.289 283 T C 0.189 174.934 174.700 0.075 0.000 0.956 283 T CA 0.295 62.450 62.100 0.091 0.000 1.177 283 T CB -0.054 68.846 68.868 0.053 0.000 0.897 283 T HN 0.276 nan 8.240 nan 0.000 0.533 284 T N 1.433 116.035 114.554 0.080 0.000 2.660 284 T HA 0.366 3.990 4.350 -1.209 0.000 0.299 284 T C -0.832 173.856 174.700 -0.021 0.000 1.763 284 T CA -1.026 61.058 62.100 -0.026 0.000 0.959 284 T CB 0.839 69.576 68.868 -0.218 0.000 1.935 284 T HN 0.458 nan 8.240 nan 0.000 0.470 285 T N 1.331 115.799 114.554 -0.143 0.000 2.792 285 T HA 0.654 4.278 4.350 -1.209 0.000 0.280 285 T C -1.537 172.980 174.700 -0.305 0.000 0.990 285 T CA -0.364 61.639 62.100 -0.162 0.000 0.960 285 T CB 0.383 69.150 68.868 -0.168 0.000 0.939 285 T HN 0.470 nan 8.240 nan 0.000 0.439 286 Y N 1.925 122.098 120.300 -0.211 0.000 2.360 286 Y HA 0.566 4.385 4.550 -1.218 0.000 0.337 286 Y C -0.534 175.308 175.900 -0.097 0.000 1.039 286 Y CA -0.920 57.167 58.100 -0.021 0.000 1.109 286 Y CB 1.143 39.648 38.460 0.076 0.000 1.201 286 Y HN 0.578 nan 8.280 nan 0.000 0.458 287 Y N 1.437 122.005 120.300 0.447 0.000 2.442 287 Y HA 0.517 4.333 4.550 -1.222 0.000 0.344 287 Y C -0.160 175.878 175.900 0.230 0.000 0.976 287 Y CA -1.445 56.877 58.100 0.370 0.000 1.040 287 Y CB 1.334 39.980 38.460 0.311 0.000 1.228 287 Y HN 0.698 nan 8.280 nan 0.000 0.451 288 c N 2.405 121.019 118.600 0.024 0.000 2.351 288 c HA 0.901 4.746 4.570 -1.209 0.000 0.359 288 c C -0.489 173.486 174.090 -0.191 0.000 1.193 288 c CA -1.117 54.806 56.329 -0.676 0.000 2.270 288 c CB 0.706 42.533 42.510 -1.139 0.000 2.369 288 c HN 0.835 nan 8.230 nan 0.000 0.553 289 L N 2.107 123.073 121.223 -0.430 0.000 2.470 289 L HA 0.570 4.184 4.340 -1.209 0.000 0.268 289 L C -0.670 175.883 176.870 -0.528 0.000 0.964 289 L CA -0.186 54.350 54.840 -0.507 0.000 0.839 289 L CB 1.878 43.570 42.059 -0.612 0.000 1.276 289 L HN 0.952 nan 8.230 nan 0.000 0.403 290 Q N 3.175 122.690 119.800 -0.474 0.000 2.257 290 Q HA 0.461 4.076 4.340 -1.209 0.000 0.255 290 Q C -0.599 175.072 176.000 -0.549 0.000 0.920 290 Q CA 0.077 55.609 55.803 -0.451 0.000 0.927 290 Q CB 1.071 29.608 28.738 -0.335 0.000 1.229 290 Q HN 0.720 nan 8.270 nan 0.000 0.433 291 H N 1.608 120.240 119.070 -0.730 0.000 2.651 291 H HA 0.362 4.237 4.556 -1.136 0.000 0.241 291 H C 0.064 175.042 175.328 -0.583 0.000 1.225 291 H CA -0.092 55.192 56.048 -1.272 0.000 0.942 291 H CB 0.241 29.008 29.762 -1.658 0.000 1.996 291 H HN 0.777 nan 8.280 nan 0.000 0.600 292 G N 0.301 108.841 108.800 -0.434 0.000 2.459 292 G HA2 0.023 3.257 3.960 -1.209 0.000 0.213 292 G HA3 0.023 3.257 3.960 -1.209 0.000 0.213 292 G C 0.265 175.145 174.900 -0.034 0.000 1.155 292 G CA 0.064 45.077 45.100 -0.145 0.000 0.811 292 G HN 0.400 nan 8.290 nan 0.000 0.534 293 E N -0.444 119.747 120.200 -0.015 0.000 2.321 293 E HA 0.398 4.022 4.350 -1.209 0.000 0.278 293 E C -1.054 175.605 176.600 0.099 0.000 0.902 293 E CA -0.499 55.933 56.400 0.054 0.000 0.758 293 E CB 2.270 31.997 29.700 0.045 0.000 1.213 293 E HN 0.057 nan 8.360 nan 0.000 0.426 294 S N 2.067 117.831 115.700 0.107 0.000 2.587 294 S HA 0.144 3.888 4.470 -1.209 0.000 0.260 294 S C -2.104 172.529 174.600 0.055 0.000 1.353 294 S CA -0.971 57.247 58.200 0.030 0.000 0.995 294 S CB 0.160 63.374 63.200 0.025 0.000 0.912 294 S HN 0.338 nan 8.310 nan 0.000 0.568 295 P HA -0.109 nan 4.420 nan 0.000 0.260 295 P C -0.723 176.500 177.300 -0.129 0.000 1.147 295 P CA 0.354 63.499 63.100 0.074 0.000 0.758 295 P CB -0.146 31.766 31.700 0.355 0.000 0.744 296 Y N 1.374 121.129 120.300 -0.908 0.000 2.550 296 Y HA 0.292 4.133 4.550 -1.183 0.000 0.343 296 Y C 1.660 177.326 175.900 -0.389 0.000 1.245 296 Y CA -0.104 57.522 58.100 -0.791 0.000 1.462 296 Y CB -0.011 37.679 38.460 -1.284 0.000 1.340 296 Y HN 0.339 nan 8.280 nan 0.000 0.604 297 T N 2.899 117.345 114.554 -0.180 0.000 2.916 297 T HA 0.611 4.236 4.350 -1.209 0.000 0.305 297 T C -1.520 173.074 174.700 -0.178 0.000 1.119 297 T CA -0.580 61.492 62.100 -0.046 0.000 1.008 297 T CB 0.345 69.240 68.868 0.046 0.000 1.129 297 T HN 0.205 nan 8.240 nan 0.000 0.480 298 F N 2.121 122.153 119.950 0.136 0.000 2.421 298 F HA 0.628 4.421 4.527 -1.223 0.000 0.337 298 F C 1.313 177.194 175.800 0.134 0.000 1.105 298 F CA -0.285 57.791 58.000 0.127 0.000 1.049 298 F CB 1.512 40.608 39.000 0.161 0.000 1.139 298 F HN 0.737 nan 8.300 nan 0.000 0.479 299 G N 1.023 110.012 108.800 0.315 0.000 2.636 299 G HA2 0.327 3.561 3.960 -1.209 0.000 0.246 299 G HA3 0.327 3.561 3.960 -1.209 0.000 0.246 299 G C 1.063 176.181 174.900 0.362 0.000 1.216 299 G CA -0.219 45.035 45.100 0.255 0.000 0.854 299 G HN 0.950 nan 8.290 nan 0.000 0.572 300 G N -0.813 108.148 108.800 0.268 0.000 2.535 300 G HA2 0.434 3.669 3.960 -1.209 0.000 0.218 300 G HA3 0.434 3.669 3.960 -1.209 0.000 0.218 300 G C 1.076 176.124 174.900 0.246 0.000 1.122 300 G CA 0.979 46.231 45.100 0.253 0.000 0.769 300 G HN 2.025 nan 8.290 nan 0.000 0.549 301 G N -2.159 106.738 108.800 0.161 0.000 2.699 301 G HA2 0.155 3.389 3.960 -1.209 0.000 0.686 301 G HA3 0.155 3.389 3.960 -1.209 0.000 0.686 301 G C -0.555 174.279 174.900 -0.110 0.000 1.301 301 G CA -0.329 44.632 45.100 -0.232 0.000 0.816 301 G HN 0.723 nan 8.290 nan 0.000 0.595 302 T N 2.039 116.503 114.554 -0.152 0.000 2.985 302 T HA 0.436 4.060 4.350 -1.209 0.000 0.315 302 T C -0.034 174.642 174.700 -0.040 0.000 1.001 302 T CA -0.687 61.384 62.100 -0.048 0.000 1.016 302 T CB 1.443 70.323 68.868 0.020 0.000 0.993 302 T HN 0.614 nan 8.240 nan 0.000 0.454 303 K N 3.593 123.955 120.400 -0.064 0.000 2.285 303 K HA 0.345 3.939 4.320 -1.209 0.000 0.286 303 K C -1.031 175.527 176.600 -0.070 0.000 1.072 303 K CA -0.712 55.540 56.287 -0.057 0.000 0.913 303 K CB 0.557 33.011 32.500 -0.076 0.000 1.067 303 K HN 0.289 nan 8.250 nan 0.000 0.479 304 L N 4.766 125.985 121.223 -0.007 0.000 2.280 304 L HA 0.302 3.917 4.340 -1.209 0.000 0.287 304 L C -0.143 176.712 176.870 -0.025 0.000 1.023 304 L CA -0.028 54.800 54.840 -0.021 0.000 0.819 304 L CB 1.297 43.396 42.059 0.067 0.000 1.212 304 L HN 0.497 nan 8.230 nan 0.000 0.420 305 E N 4.070 124.223 120.200 -0.078 0.000 2.199 305 E HA 0.442 4.066 4.350 -1.209 0.000 0.269 305 E C -0.218 176.419 176.600 0.062 0.000 0.899 305 E CA -0.711 55.682 56.400 -0.011 0.000 0.772 305 E CB 2.588 32.262 29.700 -0.044 0.000 1.155 305 E HN 0.263 nan 8.360 nan 0.000 0.408 306 I N 0.839 121.450 120.570 0.068 0.000 3.488 306 I HA 0.530 3.974 4.170 -1.209 0.000 0.259 306 I C 0.834 177.010 176.117 0.097 0.000 1.247 306 I CA -0.179 61.162 61.300 0.069 0.000 0.812 306 I CB -0.591 37.435 38.000 0.043 0.000 1.672 306 I HN 0.598 nan 8.210 nan 0.000 0.819 307 K N 0.000 120.440 120.400 0.067 0.000 2.780 307 K HA 0.000 3.594 4.320 -1.209 0.000 0.191 307 K CA 0.000 nan 56.287 nan 0.000 0.838 307 K CB 0.000 nan 32.500 nan 0.000 1.064 307 K HN 0.000 nan 8.250 nan 0.000 0.543