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 1yhu_1_W DATA FIRST_RESID 1 DATA SEQUENCE AANcADAAAA IVQAQWEDVW SAAAAAASRV SAGEEVFAAL FKMVPAAKNL DATA SEQUENCE FTRVNVADIN SPEFQGHVVR VMGGLDILIN ALDDIPTLES MLDHLAGQHA DATA SEQUENCE VRDGVTGAGF QLMATVLMES LPQVVEGFNP DAWAScLAGI AAAISSAL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 A N 2.868 125.669 122.820 -0.032 0.000 2.827 2 A HA 0.511 4.832 4.320 0.000 0.000 0.300 2 A C 0.298 177.854 177.584 -0.046 0.000 1.237 2 A CA 0.082 52.095 52.037 -0.039 0.000 0.964 2 A CB -0.543 18.433 19.000 -0.039 0.000 1.143 2 A HN 1.103 nan 8.150 nan 0.000 0.554 3 N N -0.187 118.488 118.700 -0.043 0.000 2.457 3 N HA 0.683 5.423 4.740 0.000 0.000 0.290 3 N C -0.405 175.074 175.510 -0.051 0.000 1.232 3 N CA -0.012 53.009 53.050 -0.049 0.000 0.852 3 N CB 1.619 40.081 38.487 -0.041 0.000 1.313 3 N HN 0.460 nan 8.380 nan 0.000 0.522 4 c N -3.360 115.205 118.600 -0.059 0.000 3.291 4 c HA 0.888 5.459 4.570 0.000 0.000 0.316 4 c C 0.531 174.587 174.090 -0.058 0.000 1.391 4 c CA -1.198 55.094 56.329 -0.061 0.000 1.394 4 c CB 0.585 43.046 42.510 -0.082 0.000 1.744 4 c HN 0.996 nan 8.230 nan 0.000 0.461 5 A N 0.929 123.717 122.820 -0.053 0.000 2.613 5 A HA 0.155 4.475 4.320 0.000 0.000 0.230 5 A C 1.339 178.892 177.584 -0.051 0.000 1.051 5 A CA 1.116 53.126 52.037 -0.046 0.000 0.754 5 A CB -0.016 18.959 19.000 -0.042 0.000 0.979 5 A HN 1.082 nan 8.150 nan 0.000 0.510 6 D N 1.559 121.934 120.400 -0.041 0.000 2.133 6 D HA -0.151 4.489 4.640 0.000 0.000 0.195 6 D C 1.949 178.223 176.300 -0.044 0.000 0.997 6 D CA 2.278 56.255 54.000 -0.040 0.000 0.840 6 D CB -0.098 40.685 40.800 -0.029 0.000 0.947 6 D HN 0.599 nan 8.370 nan 0.000 0.452 7 A N 0.378 123.173 122.820 -0.041 0.000 1.898 7 A HA 0.223 4.543 4.320 0.000 0.000 0.214 7 A C 2.376 179.924 177.584 -0.060 0.000 1.183 7 A CA 1.742 53.754 52.037 -0.042 0.000 0.622 7 A CB -0.859 18.122 19.000 -0.032 0.000 0.824 7 A HN 0.263 nan 8.150 nan 0.000 0.444 8 A N 0.053 122.833 122.820 -0.067 0.000 1.978 8 A HA 0.101 4.421 4.320 0.000 0.000 0.220 8 A C 2.406 179.910 177.584 -0.134 0.000 1.170 8 A CA 2.162 54.144 52.037 -0.092 0.000 0.636 8 A CB -0.831 18.119 19.000 -0.083 0.000 0.810 8 A HN 0.961 nan 8.150 nan 0.000 0.448 9 A N -0.183 122.566 122.820 -0.118 0.000 1.854 9 A HA 0.241 4.561 4.320 0.000 0.000 0.214 9 A C 2.534 180.042 177.584 -0.127 0.000 1.192 9 A CA 1.863 53.816 52.037 -0.141 0.000 0.611 9 A CB -1.178 17.759 19.000 -0.104 0.000 0.832 9 A HN 1.132 nan 8.150 nan 0.000 0.442 10 A N 0.091 122.863 122.820 -0.080 0.000 1.986 10 A HA -0.148 4.172 4.320 0.000 0.000 0.220 10 A C 2.010 179.563 177.584 -0.053 0.000 1.171 10 A CA 1.779 53.785 52.037 -0.051 0.000 0.640 10 A CB -0.588 18.393 19.000 -0.030 0.000 0.811 10 A HN 0.443 nan 8.150 nan 0.000 0.451 11 I N -0.227 120.297 120.570 -0.077 0.000 2.113 11 I HA -0.191 3.979 4.170 0.000 0.000 0.238 11 I C 2.557 178.615 176.117 -0.098 0.000 1.070 11 I CA 1.330 62.591 61.300 -0.064 0.000 1.332 11 I CB -1.551 36.403 38.000 -0.078 0.000 1.044 11 I HN 0.170 nan 8.210 nan 0.000 0.402 12 V N 1.157 120.898 119.914 -0.288 0.000 2.282 12 V HA -0.308 3.812 4.120 0.000 0.000 0.249 12 V C 2.707 178.691 176.094 -0.183 0.000 1.057 12 V CA 1.678 63.638 62.300 -0.568 0.000 1.032 12 V CB -0.876 30.409 31.823 -0.898 0.000 0.645 12 V HN 0.456 nan 8.190 nan 0.000 0.447 13 Q N 0.166 119.908 119.800 -0.097 0.000 1.967 13 Q HA -0.298 4.042 4.340 0.000 0.000 0.210 13 Q C 2.516 178.604 176.000 0.147 0.000 1.005 13 Q CA 2.406 58.241 55.803 0.053 0.000 0.862 13 Q CB -1.088 27.663 28.738 0.022 0.000 0.939 13 Q HN 0.640 nan 8.270 nan 0.000 0.417 14 A N 1.417 124.296 122.820 0.098 0.000 1.903 14 A HA -0.291 4.029 4.320 0.000 0.000 0.219 14 A C 2.150 179.842 177.584 0.179 0.000 1.191 14 A CA 2.145 54.251 52.037 0.114 0.000 0.638 14 A CB -0.739 18.309 19.000 0.080 0.000 0.823 14 A HN 0.487 nan 8.150 nan 0.000 0.451 15 Q N -1.811 118.143 119.800 0.256 0.000 2.050 15 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 15 Q C 2.172 178.466 176.000 0.490 0.000 0.980 15 Q CA 1.531 57.578 55.803 0.406 0.000 0.840 15 Q CB -0.353 28.778 28.738 0.654 0.000 0.898 15 Q HN 0.942 nan 8.270 nan 0.000 0.424 16 W N 2.037 123.572 121.300 0.391 0.000 2.355 16 W HA -0.201 4.459 4.660 0.000 0.000 0.309 16 W C 1.456 178.140 176.519 0.274 0.000 1.206 16 W CA 1.256 58.832 57.345 0.386 0.000 1.284 16 W CB 0.101 29.732 29.460 0.285 0.000 1.145 16 W HN 0.156 nan 8.180 nan 0.000 0.502 17 E N 0.625 120.940 120.200 0.193 0.000 2.171 17 E HA -0.278 4.072 4.350 0.000 0.000 0.197 17 E C 1.457 178.037 176.600 -0.033 0.000 0.997 17 E CA 2.010 58.441 56.400 0.053 0.000 0.810 17 E CB -0.872 28.895 29.700 0.112 0.000 0.738 17 E HN 0.415 nan 8.360 nan 0.000 0.467 18 D N 0.304 120.718 120.400 0.024 0.000 2.182 18 D HA -0.144 4.496 4.640 0.000 0.000 0.201 18 D C 1.852 178.116 176.300 -0.060 0.000 0.986 18 D CA 1.746 55.752 54.000 0.009 0.000 0.847 18 D CB 0.277 41.123 40.800 0.077 0.000 0.942 18 D HN 0.182 nan 8.370 nan 0.000 0.467 19 V N -4.749 115.083 119.914 -0.136 0.000 3.635 19 V HA 0.334 4.455 4.120 0.000 0.000 0.266 19 V C 0.086 176.030 176.094 -0.250 0.000 1.316 19 V CA -0.423 61.768 62.300 -0.181 0.000 1.060 19 V CB -0.268 31.456 31.823 -0.164 0.000 0.820 19 V HN 0.216 nan 8.190 nan 0.000 0.447 20 W N 2.480 123.373 121.300 -0.678 0.000 2.162 20 W HA 0.696 5.356 4.660 0.000 0.000 0.292 20 W C 0.053 176.350 176.519 -0.369 0.000 0.998 20 W CA -0.035 56.932 57.345 -0.631 0.000 1.570 20 W CB 1.174 29.980 29.460 -1.090 0.000 1.644 20 W HN 0.303 nan 8.180 nan 0.000 0.360 21 S N 0.609 116.124 115.700 -0.308 0.000 2.638 21 S HA 0.720 5.190 4.470 0.000 0.000 0.298 21 S C 1.087 175.474 174.600 -0.354 0.000 1.111 21 S CA -0.199 57.881 58.200 -0.200 0.000 1.027 21 S CB 1.877 65.008 63.200 -0.115 0.000 1.064 21 S HN 0.493 nan 8.310 nan 0.000 0.525 22 A N 0.640 123.319 122.820 -0.234 0.000 2.139 22 A HA 0.256 4.576 4.320 0.000 0.000 0.221 22 A C 1.434 178.883 177.584 -0.225 0.000 1.159 22 A CA 1.333 53.222 52.037 -0.247 0.000 0.662 22 A CB -1.059 17.873 19.000 -0.113 0.000 0.796 22 A HN 1.455 nan 8.150 nan 0.000 0.463 23 A N -1.189 121.517 122.820 -0.189 0.000 3.158 23 A HA 0.736 5.056 4.320 0.000 0.000 0.319 23 A C 0.734 178.218 177.584 -0.166 0.000 1.204 23 A CA 0.421 52.368 52.037 -0.149 0.000 0.992 23 A CB -0.531 18.412 19.000 -0.096 0.000 1.110 23 A HN 0.762 nan 8.150 nan 0.000 0.519 24 A N 0.656 123.343 122.820 -0.222 0.000 2.899 24 A HA 0.963 5.284 4.320 0.000 0.000 0.209 24 A C 0.619 178.110 177.584 -0.156 0.000 2.128 24 A CA 0.371 52.284 52.037 -0.207 0.000 1.768 24 A CB 0.084 18.899 19.000 -0.308 0.000 1.238 24 A HN 2.037 nan 8.150 nan 0.000 0.375 25 A N -2.863 119.859 122.820 -0.163 0.000 2.565 25 A HA 0.613 4.933 4.320 0.000 0.000 0.298 25 A C 0.439 177.963 177.584 -0.100 0.000 1.062 25 A CA 0.370 52.342 52.037 -0.108 0.000 0.723 25 A CB 0.166 19.121 19.000 -0.075 0.000 1.282 25 A HN 1.925 nan 8.150 nan 0.000 0.400 26 A N 1.223 123.999 122.820 -0.073 0.000 1.986 26 A HA 0.150 4.470 4.320 0.000 0.000 0.220 26 A C 2.222 179.796 177.584 -0.016 0.000 1.171 26 A CA 2.937 54.947 52.037 -0.044 0.000 0.640 26 A CB -0.663 18.321 19.000 -0.026 0.000 0.811 26 A HN 2.178 nan 8.150 nan 0.000 0.451 27 A N -1.136 121.673 122.820 -0.018 0.000 1.929 27 A HA -0.012 4.308 4.320 0.000 0.000 0.216 27 A C 2.446 180.032 177.584 0.004 0.000 1.176 27 A CA 1.941 53.977 52.037 -0.002 0.000 0.628 27 A CB -0.780 18.216 19.000 -0.007 0.000 0.816 27 A HN 0.565 nan 8.150 nan 0.000 0.444 28 S N -0.409 115.282 115.700 -0.016 0.000 2.355 28 S HA -0.162 4.308 4.470 0.000 0.000 0.222 28 S C 2.186 176.811 174.600 0.042 0.000 1.031 28 S CA 1.332 59.526 58.200 -0.009 0.000 0.993 28 S CB -0.314 62.857 63.200 -0.049 0.000 0.859 28 S HN 0.607 nan 8.310 nan 0.000 0.453 29 R N 0.277 120.803 120.500 0.044 0.000 2.091 29 R HA -0.065 4.276 4.340 0.000 0.000 0.238 29 R C 2.267 178.697 176.300 0.216 0.000 1.136 29 R CA 1.635 57.869 56.100 0.223 0.000 0.959 29 R CB -0.815 29.587 30.300 0.171 0.000 0.856 29 R HN 0.306 nan 8.270 nan 0.000 0.437 30 V N 0.488 120.476 119.914 0.122 0.000 2.261 30 V HA -0.278 3.842 4.120 0.000 0.000 0.246 30 V C 2.205 178.357 176.094 0.096 0.000 1.047 30 V CA 2.170 64.531 62.300 0.102 0.000 1.015 30 V CB -0.463 31.403 31.823 0.071 0.000 0.642 30 V HN 0.320 nan 8.190 nan 0.000 0.446 31 S N 0.030 115.773 115.700 0.072 0.000 2.370 31 S HA -0.225 4.246 4.470 0.000 0.000 0.226 31 S C 2.200 176.834 174.600 0.055 0.000 1.033 31 S CA 1.492 59.726 58.200 0.056 0.000 1.011 31 S CB -0.592 62.627 63.200 0.031 0.000 0.852 31 S HN 0.664 nan 8.310 nan 0.000 0.457 32 A N 1.551 124.411 122.820 0.068 0.000 1.883 32 A HA -0.009 4.311 4.320 0.000 0.000 0.217 32 A C 2.353 179.963 177.584 0.044 0.000 1.186 32 A CA 1.927 53.994 52.037 0.050 0.000 0.624 32 A CB -1.530 17.523 19.000 0.088 0.000 0.822 32 A HN 0.529 nan 8.150 nan 0.000 0.444 33 G N -0.870 107.983 108.800 0.088 0.000 2.433 33 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 33 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 33 G C 1.493 176.498 174.900 0.175 0.000 1.186 33 G CA 0.986 46.152 45.100 0.111 0.000 0.779 33 G HN 0.468 nan 8.290 nan 0.000 0.543 34 E N 0.492 120.786 120.200 0.156 0.000 2.048 34 E HA -0.176 4.174 4.350 0.000 0.000 0.202 34 E C 2.540 179.214 176.600 0.123 0.000 1.021 34 E CA 1.298 57.803 56.400 0.176 0.000 0.825 34 E CB -0.181 29.594 29.700 0.126 0.000 0.756 34 E HN 0.357 nan 8.360 nan 0.000 0.454 35 E N 0.231 120.462 120.200 0.053 0.000 2.058 35 E HA -0.146 4.204 4.350 0.000 0.000 0.194 35 E C 2.379 178.944 176.600 -0.058 0.000 0.997 35 E CA 0.728 57.127 56.400 -0.002 0.000 0.801 35 E CB -0.542 29.144 29.700 -0.024 0.000 0.746 35 E HN 0.131 nan 8.360 nan 0.000 0.450 36 V N 0.821 120.675 119.914 -0.099 0.000 2.252 36 V HA -0.270 3.850 4.120 0.000 0.000 0.249 36 V C 2.222 178.087 176.094 -0.381 0.000 1.056 36 V CA 1.968 64.116 62.300 -0.253 0.000 1.022 36 V CB -0.641 30.976 31.823 -0.344 0.000 0.641 36 V HN 0.126 nan 8.190 nan 0.000 0.445 37 F N 0.284 120.078 119.950 -0.261 0.000 2.113 37 F HA -0.055 4.472 4.527 0.000 0.000 0.297 37 F C 2.476 177.934 175.800 -0.569 0.000 1.103 37 F CA 1.360 59.040 58.000 -0.533 0.000 1.248 37 F CB -0.905 37.818 39.000 -0.463 0.000 0.999 37 F HN 0.072 nan 8.300 nan 0.000 0.475 38 A N 0.248 123.043 122.820 -0.043 0.000 1.927 38 A HA -0.267 4.053 4.320 0.000 0.000 0.220 38 A C 2.360 179.949 177.584 0.009 0.000 1.185 38 A CA 2.287 54.352 52.037 0.046 0.000 0.639 38 A CB -1.397 17.644 19.000 0.067 0.000 0.820 38 A HN 0.361 nan 8.150 nan 0.000 0.451 39 A N -0.804 121.977 122.820 -0.065 0.000 1.929 39 A HA 0.035 4.355 4.320 0.000 0.000 0.216 39 A C 2.092 179.632 177.584 -0.074 0.000 1.176 39 A CA 1.363 53.363 52.037 -0.061 0.000 0.628 39 A CB -0.481 18.463 19.000 -0.095 0.000 0.816 39 A HN 0.573 nan 8.150 nan 0.000 0.444 40 L N -1.194 119.910 121.223 -0.198 0.000 2.265 40 L HA -0.082 4.258 4.340 0.000 0.000 0.215 40 L C 1.889 178.781 176.870 0.037 0.000 1.117 40 L CA 1.714 56.440 54.840 -0.190 0.000 0.782 40 L CB -0.670 41.133 42.059 -0.426 0.000 0.914 40 L HN 0.554 nan 8.230 nan 0.000 0.441 41 F N 0.028 120.021 119.950 0.071 0.000 2.220 41 F HA -0.108 4.419 4.527 0.000 0.000 0.290 41 F C 2.584 178.410 175.800 0.045 0.000 1.080 41 F CA 0.327 58.373 58.000 0.077 0.000 1.318 41 F CB -0.075 38.967 39.000 0.069 0.000 1.063 41 F HN -0.041 nan 8.300 nan 0.000 0.498 42 K N 0.923 121.458 120.400 0.225 0.000 2.152 42 K HA -0.248 4.072 4.320 0.000 0.000 0.206 42 K C 2.085 178.743 176.600 0.097 0.000 1.048 42 K CA 1.297 57.659 56.287 0.125 0.000 0.933 42 K CB -0.145 32.401 32.500 0.077 0.000 0.721 42 K HN 0.283 nan 8.250 nan 0.000 0.447 43 M N 0.133 119.790 119.600 0.096 0.000 2.132 43 M HA -0.076 4.404 4.480 0.000 0.000 0.263 43 M C -0.248 176.106 176.300 0.091 0.000 1.065 43 M CA 1.189 56.532 55.300 0.071 0.000 1.122 43 M CB 0.626 33.254 32.600 0.047 0.000 1.365 43 M HN -0.119 nan 8.290 nan 0.000 0.411 44 V N 1.731 121.730 119.914 0.141 0.000 2.558 44 V HA 0.206 4.326 4.120 0.000 0.000 0.261 44 V C -1.937 174.259 176.094 0.171 0.000 0.958 44 V CA -0.877 61.507 62.300 0.139 0.000 0.852 44 V CB 0.988 32.896 31.823 0.142 0.000 1.067 44 V HN 0.248 nan 8.190 nan 0.000 0.468 45 P HA -0.121 nan 4.420 nan 0.000 0.225 45 P C 1.308 178.611 177.300 0.004 0.000 1.148 45 P CA 1.232 64.356 63.100 0.039 0.000 0.779 45 P CB 0.474 32.182 31.700 0.013 0.000 0.780 46 A N 0.070 122.915 122.820 0.043 0.000 2.259 46 A HA 0.124 4.444 4.320 0.000 0.000 0.212 46 A C 2.201 179.816 177.584 0.051 0.000 1.178 46 A CA 1.403 53.460 52.037 0.032 0.000 0.734 46 A CB -0.975 18.051 19.000 0.042 0.000 0.774 46 A HN 0.281 nan 8.150 nan 0.000 0.481 47 A N -0.865 122.018 122.820 0.105 0.000 2.169 47 A HA 0.171 4.491 4.320 0.000 0.000 0.210 47 A C 1.922 179.605 177.584 0.165 0.000 1.168 47 A CA 0.669 52.826 52.037 0.200 0.000 0.813 47 A CB -0.120 19.122 19.000 0.405 0.000 0.861 47 A HN 0.383 nan 8.150 nan 0.000 0.481 48 K N 1.194 121.509 120.400 -0.140 0.000 2.020 48 K HA -0.233 4.087 4.320 0.000 0.000 0.212 48 K C 1.301 177.842 176.600 -0.098 0.000 1.050 48 K CA 1.903 57.941 56.287 -0.416 0.000 0.929 48 K CB -0.365 31.790 32.500 -0.576 0.000 0.714 48 K HN 0.741 nan 8.250 nan 0.000 0.443 49 N N 0.956 119.604 118.700 -0.085 0.000 2.696 49 N HA -0.150 4.590 4.740 0.000 0.000 0.196 49 N C 1.118 176.589 175.510 -0.066 0.000 1.220 49 N CA 0.599 53.611 53.050 -0.062 0.000 0.940 49 N CB -0.053 38.401 38.487 -0.056 0.000 0.999 49 N HN 0.062 nan 8.380 nan 0.000 0.447 50 L N -1.519 119.655 121.223 -0.082 0.000 2.513 50 L HA 0.374 4.714 4.340 0.000 0.000 0.222 50 L C 0.187 176.765 176.870 -0.486 0.000 1.096 50 L CA 0.596 55.265 54.840 -0.284 0.000 0.857 50 L CB -0.134 41.701 42.059 -0.373 0.000 1.026 50 L HN 0.096 nan 8.230 nan 0.000 0.469 51 F N -1.795 118.154 119.950 -0.002 0.000 2.772 51 F HA 0.223 4.750 4.527 0.000 0.000 0.302 51 F C 2.041 177.808 175.800 -0.055 0.000 1.136 51 F CA 0.154 58.136 58.000 -0.030 0.000 1.322 51 F CB -0.609 38.426 39.000 0.059 0.000 0.967 51 F HN -0.143 nan 8.300 nan 0.000 0.513 52 T N -0.110 114.464 114.554 0.034 0.000 2.759 52 T HA -0.221 4.129 4.350 0.000 0.000 0.269 52 T C 2.419 177.128 174.700 0.015 0.000 1.042 52 T CA 1.769 63.871 62.100 0.004 0.000 1.140 52 T CB -0.090 68.762 68.868 -0.027 0.000 0.864 52 T HN 0.308 nan 8.240 nan 0.000 0.455 53 R N 0.536 121.040 120.500 0.007 0.000 2.152 53 R HA -0.046 4.294 4.340 0.000 0.000 0.232 53 R C 1.517 177.841 176.300 0.039 0.000 1.117 53 R CA 1.595 57.702 56.100 0.011 0.000 0.981 53 R CB -0.288 30.008 30.300 -0.007 0.000 0.870 53 R HN 0.512 nan 8.270 nan 0.000 0.451 54 V N -1.222 118.736 119.914 0.073 0.000 2.955 54 V HA 0.262 4.382 4.120 0.000 0.000 0.379 54 V C -0.531 175.672 176.094 0.181 0.000 1.288 54 V CA -0.447 61.924 62.300 0.118 0.000 1.358 54 V CB -0.325 31.549 31.823 0.085 0.000 1.406 54 V HN 0.236 nan 8.190 nan 0.000 0.569 55 N N -0.363 118.393 118.700 0.093 0.000 2.710 55 N HA -0.197 4.543 4.740 0.000 0.000 0.249 55 N C 0.803 176.297 175.510 -0.026 0.000 1.059 55 N CA 1.004 54.083 53.050 0.048 0.000 0.720 55 N CB -1.307 37.222 38.487 0.070 0.000 0.983 55 N HN 0.594 nan 8.380 nan 0.000 0.544 56 V N -0.747 119.125 119.914 -0.069 0.000 2.867 56 V HA -0.175 3.945 4.120 0.000 0.000 0.260 56 V C 2.072 177.962 176.094 -0.341 0.000 1.099 56 V CA 2.207 64.279 62.300 -0.379 0.000 1.122 56 V CB -0.548 31.164 31.823 -0.185 0.000 0.708 56 V HN 0.595 nan 8.190 nan 0.000 0.490 57 A N -0.077 122.635 122.820 -0.180 0.000 1.948 57 A HA -0.207 4.113 4.320 0.000 0.000 0.220 57 A C 1.522 179.018 177.584 -0.147 0.000 1.177 57 A CA 1.993 53.945 52.037 -0.142 0.000 0.636 57 A CB -0.324 18.628 19.000 -0.082 0.000 0.815 57 A HN 0.654 nan 8.150 nan 0.000 0.449 58 D N -1.189 119.125 120.400 -0.143 0.000 2.404 58 D HA 0.403 5.043 4.640 0.000 0.000 0.267 58 D C 0.774 176.990 176.300 -0.141 0.000 1.194 58 D CA -0.527 53.409 54.000 -0.107 0.000 0.910 58 D CB -0.166 40.610 40.800 -0.040 0.000 1.090 58 D HN 0.241 nan 8.370 nan 0.000 0.511 59 I N 2.186 122.606 120.570 -0.250 0.000 2.300 59 I HA -0.345 3.825 4.170 0.000 0.000 0.252 59 I C 1.564 177.748 176.117 0.111 0.000 1.119 59 I CA 1.260 62.386 61.300 -0.289 0.000 1.384 59 I CB -0.214 37.675 38.000 -0.185 0.000 1.062 59 I HN 0.403 nan 8.210 nan 0.000 0.426 60 N N 0.459 119.199 118.700 0.066 0.000 2.383 60 N HA -0.062 4.678 4.740 0.000 0.000 0.192 60 N C 0.580 176.147 175.510 0.095 0.000 1.141 60 N CA 0.058 53.166 53.050 0.097 0.000 0.851 60 N CB -0.188 38.334 38.487 0.057 0.000 0.976 60 N HN 0.265 nan 8.380 nan 0.000 0.465 61 S N -0.247 115.516 115.700 0.105 0.000 2.585 61 S HA 0.237 4.707 4.470 0.000 0.000 0.273 61 S C -1.191 173.480 174.600 0.117 0.000 1.339 61 S CA -1.097 57.160 58.200 0.094 0.000 1.028 61 S CB 1.287 64.537 63.200 0.084 0.000 0.906 61 S HN 0.028 nan 8.310 nan 0.000 0.528 62 P HA -0.125 nan 4.420 nan 0.000 0.215 62 P C 1.014 178.366 177.300 0.087 0.000 1.157 62 P CA 1.369 64.513 63.100 0.074 0.000 0.868 62 P CB -0.052 31.680 31.700 0.053 0.000 0.788 63 E N -0.612 119.645 120.200 0.095 0.000 2.086 63 E HA -0.198 4.152 4.350 0.000 0.000 0.200 63 E C 1.909 178.595 176.600 0.143 0.000 1.012 63 E CA 1.289 57.751 56.400 0.105 0.000 0.812 63 E CB -1.261 28.499 29.700 0.100 0.000 0.743 63 E HN 0.246 nan 8.360 nan 0.000 0.453 64 F N 1.119 121.081 119.950 0.020 0.000 2.128 64 F HA -0.110 4.417 4.527 0.000 0.000 0.295 64 F C 2.241 178.056 175.800 0.025 0.000 1.100 64 F CA 1.429 59.432 58.000 0.006 0.000 1.260 64 F CB -0.260 38.716 39.000 -0.041 0.000 1.009 64 F HN -0.039 nan 8.300 nan 0.000 0.476 65 Q N -0.125 119.725 119.800 0.084 0.000 2.133 65 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 65 Q C 2.452 178.414 176.000 -0.062 0.000 0.991 65 Q CA 1.600 57.404 55.803 0.002 0.000 0.867 65 Q CB -0.905 27.875 28.738 0.070 0.000 0.911 65 Q HN 0.604 nan 8.270 nan 0.000 0.417 66 G N -0.303 108.489 108.800 -0.014 0.000 2.440 66 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 66 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 66 G C 1.044 175.914 174.900 -0.049 0.000 1.154 66 G CA 1.392 46.490 45.100 -0.004 0.000 0.767 66 G HN 0.459 nan 8.290 nan 0.000 0.552 67 H N 0.431 119.378 119.070 -0.206 0.000 2.293 67 H HA -0.059 4.497 4.556 0.000 0.000 0.300 67 H C 2.579 177.720 175.328 -0.312 0.000 1.082 67 H CA 1.912 57.801 56.048 -0.264 0.000 1.308 67 H CB -0.430 29.085 29.762 -0.412 0.000 1.375 67 H HN 0.080 nan 8.280 nan 0.000 0.495 68 V N 0.202 119.730 119.914 -0.643 0.000 2.250 68 V HA -0.329 3.791 4.120 0.000 0.000 0.250 68 V C 2.724 178.701 176.094 -0.195 0.000 1.060 68 V CA 1.877 63.903 62.300 -0.457 0.000 1.030 68 V CB -0.967 30.664 31.823 -0.319 0.000 0.643 68 V HN 0.389 nan 8.190 nan 0.000 0.445 69 V N -0.456 119.397 119.914 -0.102 0.000 2.287 69 V HA -0.334 3.786 4.120 0.000 0.000 0.248 69 V C 2.588 178.687 176.094 0.009 0.000 1.053 69 V CA 2.457 64.780 62.300 0.039 0.000 1.027 69 V CB -0.835 31.040 31.823 0.087 0.000 0.646 69 V HN 0.425 nan 8.190 nan 0.000 0.447 70 R N -0.434 120.023 120.500 -0.071 0.000 2.117 70 R HA -0.156 4.184 4.340 0.000 0.000 0.243 70 R C 2.148 178.399 176.300 -0.082 0.000 1.143 70 R CA 1.622 57.690 56.100 -0.053 0.000 0.968 70 R CB -0.612 29.647 30.300 -0.069 0.000 0.863 70 R HN 0.456 nan 8.270 nan 0.000 0.444 71 V N 0.450 120.259 119.914 -0.175 0.000 2.295 71 V HA -0.304 3.816 4.120 0.000 0.000 0.246 71 V C 2.278 178.276 176.094 -0.160 0.000 1.049 71 V CA 1.628 63.852 62.300 -0.127 0.000 1.024 71 V CB -0.407 31.364 31.823 -0.086 0.000 0.648 71 V HN 0.276 nan 8.190 nan 0.000 0.447 72 M N 0.777 120.260 119.600 -0.195 0.000 2.065 72 M HA -0.121 4.359 4.480 0.000 0.000 0.259 72 M C 2.438 178.387 176.300 -0.586 0.000 1.069 72 M CA 2.286 57.319 55.300 -0.444 0.000 1.110 72 M CB -2.193 30.143 32.600 -0.440 0.000 1.328 72 M HN 0.425 nan 8.290 nan 0.000 0.405 73 G N 0.039 108.701 108.800 -0.230 0.000 2.513 73 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 73 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 73 G C 1.615 176.484 174.900 -0.051 0.000 1.160 73 G CA 1.498 46.609 45.100 0.017 0.000 0.767 73 G HN 0.573 nan 8.290 nan 0.000 0.571 74 G N 0.732 109.492 108.800 -0.068 0.000 2.480 74 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 74 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 74 G C 1.751 176.571 174.900 -0.133 0.000 1.200 74 G CA 1.064 46.136 45.100 -0.047 0.000 0.782 74 G HN 0.402 nan 8.290 nan 0.000 0.554 75 L N 1.100 122.177 121.223 -0.245 0.000 2.043 75 L HA -0.105 4.235 4.340 0.000 0.000 0.212 75 L C 2.250 178.825 176.870 -0.491 0.000 1.075 75 L CA 2.627 57.230 54.840 -0.395 0.000 0.752 75 L CB -0.744 40.991 42.059 -0.540 0.000 0.891 75 L HN 0.299 nan 8.230 nan 0.000 0.432 76 D N -0.580 119.598 120.400 -0.371 0.000 2.088 76 D HA -0.232 4.408 4.640 0.000 0.000 0.191 76 D C 2.262 178.550 176.300 -0.020 0.000 0.992 76 D CA 1.997 55.968 54.000 -0.049 0.000 0.831 76 D CB -0.222 40.768 40.800 0.316 0.000 0.973 76 D HN 0.431 nan 8.370 nan 0.000 0.447 77 I N 0.002 120.581 120.570 0.014 0.000 2.121 77 I HA -0.356 3.814 4.170 0.000 0.000 0.243 77 I C 2.520 178.616 176.117 -0.033 0.000 1.047 77 I CA 0.991 62.304 61.300 0.021 0.000 1.308 77 I CB -0.386 37.627 38.000 0.021 0.000 1.015 77 I HN 0.173 nan 8.210 nan 0.000 0.410 78 L N 0.253 121.420 121.223 -0.093 0.000 1.948 78 L HA -0.244 4.096 4.340 0.000 0.000 0.212 78 L C 2.519 179.300 176.870 -0.149 0.000 1.074 78 L CA 1.606 56.378 54.840 -0.114 0.000 0.753 78 L CB -0.503 41.473 42.059 -0.138 0.000 0.888 78 L HN 0.144 nan 8.230 nan 0.000 0.432 79 I N 0.092 120.507 120.570 -0.258 0.000 2.147 79 I HA -0.428 3.742 4.170 0.000 0.000 0.245 79 I C 2.075 178.106 176.117 -0.143 0.000 1.059 79 I CA 2.046 63.169 61.300 -0.295 0.000 1.320 79 I CB -0.465 37.204 38.000 -0.553 0.000 1.021 79 I HN 0.400 nan 8.210 nan 0.000 0.415 80 N N 0.303 118.969 118.700 -0.057 0.000 2.244 80 N HA -0.051 4.689 4.740 0.000 0.000 0.183 80 N C 1.349 176.855 175.510 -0.006 0.000 1.016 80 N CA 1.188 54.249 53.050 0.018 0.000 0.866 80 N CB -0.110 38.431 38.487 0.091 0.000 0.980 80 N HN 0.346 nan 8.380 nan 0.000 0.430 81 A N -0.060 122.746 122.820 -0.024 0.000 2.370 81 A HA 0.198 4.518 4.320 0.000 0.000 0.238 81 A C 1.517 179.076 177.584 -0.041 0.000 1.289 81 A CA -0.112 51.911 52.037 -0.023 0.000 0.885 81 A CB -0.496 18.494 19.000 -0.017 0.000 0.961 81 A HN 0.221 nan 8.150 nan 0.000 0.499 82 L N -1.135 120.051 121.223 -0.061 0.000 2.265 82 L HA -0.165 4.175 4.340 0.000 0.000 0.215 82 L C 2.020 178.854 176.870 -0.059 0.000 1.117 82 L CA 1.537 56.331 54.840 -0.077 0.000 0.782 82 L CB -0.123 41.868 42.059 -0.114 0.000 0.914 82 L HN 0.425 nan 8.230 nan 0.000 0.441 83 D N -0.648 119.725 120.400 -0.044 0.000 2.249 83 D HA -0.139 4.501 4.640 0.000 0.000 0.205 83 D C 0.830 177.114 176.300 -0.028 0.000 0.962 83 D CA 0.547 54.526 54.000 -0.035 0.000 0.860 83 D CB 0.218 41.002 40.800 -0.025 0.000 0.955 83 D HN 0.019 nan 8.370 nan 0.000 0.505 84 D N 0.705 121.090 120.400 -0.025 0.000 2.557 84 D HA 0.004 4.644 4.640 0.000 0.000 0.236 84 D C 1.713 178.000 176.300 -0.023 0.000 1.154 84 D CA -0.276 53.712 54.000 -0.020 0.000 0.985 84 D CB -0.293 40.499 40.800 -0.014 0.000 1.010 84 D HN 0.307 nan 8.370 nan 0.000 0.516 85 I N 3.321 123.876 120.570 -0.025 0.000 2.143 85 I HA -0.208 3.962 4.170 0.000 0.000 0.245 85 I C -0.933 175.172 176.117 -0.021 0.000 1.068 85 I CA 1.422 62.707 61.300 -0.026 0.000 1.326 85 I CB -0.498 37.487 38.000 -0.025 0.000 1.028 85 I HN 0.217 nan 8.210 nan 0.000 0.412 86 P HA -0.087 nan 4.420 nan 0.000 0.221 86 P C 1.498 178.791 177.300 -0.012 0.000 1.150 86 P CA 1.674 64.766 63.100 -0.013 0.000 0.800 86 P CB -0.147 31.546 31.700 -0.011 0.000 0.787 87 T N 0.283 114.829 114.554 -0.014 0.000 2.937 87 T HA -0.013 4.337 4.350 0.000 0.000 0.260 87 T C 1.742 176.434 174.700 -0.014 0.000 1.051 87 T CA 0.346 62.438 62.100 -0.013 0.000 1.141 87 T CB -0.756 68.105 68.868 -0.013 0.000 0.879 87 T HN -0.030 nan 8.240 nan 0.000 0.459 88 L N 1.779 122.991 121.223 -0.018 0.000 2.187 88 L HA -0.061 4.279 4.340 0.000 0.000 0.213 88 L C 2.222 179.083 176.870 -0.014 0.000 1.100 88 L CA 1.590 56.417 54.840 -0.021 0.000 0.765 88 L CB -0.580 41.459 42.059 -0.033 0.000 0.904 88 L HN 0.084 nan 8.230 nan 0.000 0.437 89 E N -0.443 119.749 120.200 -0.013 0.000 2.012 89 E HA -0.199 4.151 4.350 0.000 0.000 0.197 89 E C 2.231 178.834 176.600 0.005 0.000 1.007 89 E CA 1.668 58.064 56.400 -0.008 0.000 0.816 89 E CB -0.789 28.906 29.700 -0.008 0.000 0.762 89 E HN 0.468 nan 8.360 nan 0.000 0.451 90 S N 0.896 116.600 115.700 0.006 0.000 2.374 90 S HA -0.216 4.254 4.470 0.000 0.000 0.227 90 S C 1.931 176.554 174.600 0.038 0.000 1.037 90 S CA 1.597 59.808 58.200 0.019 0.000 1.024 90 S CB -0.249 62.951 63.200 -0.001 0.000 0.861 90 S HN 0.117 nan 8.310 nan 0.000 0.456 91 M N 1.382 120.993 119.600 0.019 0.000 2.110 91 M HA -0.133 4.347 4.480 0.000 0.000 0.257 91 M C 1.834 178.177 176.300 0.071 0.000 1.071 91 M CA 1.615 56.935 55.300 0.032 0.000 1.096 91 M CB -1.171 31.432 32.600 0.006 0.000 1.300 91 M HN 0.281 nan 8.290 nan 0.000 0.411 92 L N -0.971 120.273 121.223 0.035 0.000 1.955 92 L HA -0.276 4.064 4.340 0.000 0.000 0.213 92 L C 2.109 179.004 176.870 0.043 0.000 1.072 92 L CA 1.538 56.392 54.840 0.023 0.000 0.755 92 L CB -1.459 40.594 42.059 -0.010 0.000 0.888 92 L HN 0.229 nan 8.230 nan 0.000 0.432 93 D N -0.827 119.598 120.400 0.041 0.000 2.192 93 D HA -0.288 4.352 4.640 0.000 0.000 0.189 93 D C 1.993 178.343 176.300 0.084 0.000 1.007 93 D CA 2.064 56.093 54.000 0.047 0.000 0.859 93 D CB -0.404 40.427 40.800 0.052 0.000 0.936 93 D HN 0.409 nan 8.370 nan 0.000 0.447 94 H N 0.123 119.205 119.070 0.021 0.000 2.253 94 H HA -0.047 4.509 4.556 0.000 0.000 0.296 94 H C 2.336 177.706 175.328 0.071 0.000 1.067 94 H CA 1.549 57.620 56.048 0.039 0.000 1.245 94 H CB -0.689 29.096 29.762 0.038 0.000 1.364 94 H HN 0.059 nan 8.280 nan 0.000 0.494 95 L N -0.302 121.019 121.223 0.164 0.000 2.051 95 L HA -0.316 4.024 4.340 0.000 0.000 0.214 95 L C 2.799 179.771 176.870 0.171 0.000 1.076 95 L CA 1.220 56.165 54.840 0.176 0.000 0.758 95 L CB -0.759 41.393 42.059 0.156 0.000 0.890 95 L HN 0.482 nan 8.230 nan 0.000 0.433 96 A N 0.252 123.101 122.820 0.048 0.000 1.849 96 A HA -0.206 4.114 4.320 0.000 0.000 0.217 96 A C 2.423 180.026 177.584 0.031 0.000 1.202 96 A CA 2.070 54.104 52.037 -0.006 0.000 0.629 96 A CB -1.562 17.413 19.000 -0.042 0.000 0.834 96 A HN 0.452 nan 8.150 nan 0.000 0.447 97 G N -0.971 107.823 108.800 -0.009 0.000 2.513 97 G HA2 -0.330 3.630 3.960 0.000 0.000 0.219 97 G HA3 -0.330 3.630 3.960 0.000 0.000 0.219 97 G C 1.572 176.449 174.900 -0.037 0.000 1.160 97 G CA 1.175 46.252 45.100 -0.037 0.000 0.767 97 G HN 0.678 nan 8.290 nan 0.000 0.571 98 Q N -0.812 118.951 119.800 -0.061 0.000 2.234 98 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 98 Q C 2.240 178.203 176.000 -0.061 0.000 0.980 98 Q CA 1.478 57.239 55.803 -0.070 0.000 0.869 98 Q CB -0.092 28.605 28.738 -0.069 0.000 0.912 98 Q HN 0.698 nan 8.270 nan 0.000 0.436 99 H N -0.940 118.137 119.070 0.012 0.000 2.439 99 H HA 0.192 4.748 4.556 0.000 0.000 0.299 99 H C 1.882 177.216 175.328 0.011 0.000 1.033 99 H CA 0.787 56.868 56.048 0.054 0.000 1.348 99 H CB -0.019 29.811 29.762 0.113 0.000 1.449 99 H HN 0.238 nan 8.280 nan 0.000 0.544 100 A N 0.470 123.348 122.820 0.096 0.000 1.986 100 A HA -0.159 4.161 4.320 0.000 0.000 0.220 100 A C 2.368 179.960 177.584 0.014 0.000 1.171 100 A CA 1.767 53.824 52.037 0.033 0.000 0.640 100 A CB -0.955 18.047 19.000 0.002 0.000 0.811 100 A HN 0.327 nan 8.150 nan 0.000 0.451 101 V N 0.022 119.936 119.914 0.000 0.000 2.871 101 V HA 0.002 4.122 4.120 0.000 0.000 0.256 101 V C 0.477 176.557 176.094 -0.024 0.000 1.082 101 V CA 0.550 62.840 62.300 -0.017 0.000 1.105 101 V CB -0.650 31.155 31.823 -0.029 0.000 0.713 101 V HN 0.416 nan 8.190 nan 0.000 0.473 102 R N 2.548 123.032 120.500 -0.028 0.000 2.272 102 R HA 0.195 4.535 4.340 0.000 0.000 0.334 102 R C -0.518 175.767 176.300 -0.026 0.000 1.117 102 R CA -0.235 55.837 56.100 -0.046 0.000 0.966 102 R CB -0.555 29.696 30.300 -0.082 0.000 1.049 102 R HN 0.433 nan 8.270 nan 0.000 0.477 103 D N 1.582 121.964 120.400 -0.030 0.000 2.412 103 D HA 0.124 4.764 4.640 0.000 0.000 0.257 103 D C 1.270 177.554 176.300 -0.026 0.000 1.217 103 D CA 1.048 55.036 54.000 -0.021 0.000 0.897 103 D CB 1.040 41.827 40.800 -0.022 0.000 1.132 103 D HN 0.779 nan 8.370 nan 0.000 0.493 104 G N 1.353 110.149 108.800 -0.007 0.000 2.617 104 G HA2 -0.246 3.714 3.960 0.000 0.000 0.197 104 G HA3 -0.246 3.714 3.960 0.000 0.000 0.197 104 G C 0.405 175.322 174.900 0.028 0.000 1.017 104 G CA -0.081 45.016 45.100 -0.004 0.000 0.713 104 G HN 0.625 nan 8.290 nan 0.000 0.481 105 V N 1.528 121.472 119.914 0.050 0.000 2.485 105 V HA 0.604 4.724 4.120 0.000 0.000 0.287 105 V C 0.536 176.707 176.094 0.130 0.000 1.022 105 V CA 0.668 63.049 62.300 0.136 0.000 1.067 105 V CB 0.682 32.648 31.823 0.238 0.000 0.967 105 V HN 0.754 nan 8.190 nan 0.000 0.479 106 T N 3.936 118.579 114.554 0.149 0.000 2.928 106 T HA 0.571 4.921 4.350 0.000 0.000 0.284 106 T C 1.312 176.087 174.700 0.126 0.000 1.008 106 T CA 0.182 62.348 62.100 0.110 0.000 1.057 106 T CB 1.348 70.273 68.868 0.095 0.000 1.018 106 T HN 1.168 nan 8.240 nan 0.000 0.493 107 G N 1.531 110.358 108.800 0.045 0.000 2.653 107 G HA2 0.181 4.141 3.960 0.000 0.000 0.212 107 G HA3 0.181 4.141 3.960 0.000 0.000 0.212 107 G C 1.080 176.022 174.900 0.071 0.000 1.138 107 G CA 0.583 45.681 45.100 -0.004 0.000 0.782 107 G HN 0.933 nan 8.290 nan 0.000 0.535 108 A N -0.413 122.476 122.820 0.116 0.000 2.382 108 A HA 0.521 4.841 4.320 0.000 0.000 0.228 108 A C 2.312 179.994 177.584 0.163 0.000 1.217 108 A CA 1.073 53.183 52.037 0.121 0.000 0.923 108 A CB 0.023 19.071 19.000 0.080 0.000 0.979 108 A HN 0.301 nan 8.150 nan 0.000 0.515 109 G N -0.347 108.587 108.800 0.224 0.000 2.422 109 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 109 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 109 G C 1.241 176.251 174.900 0.183 0.000 1.146 109 G CA 1.162 46.393 45.100 0.218 0.000 0.769 109 G HN 0.365 nan 8.290 nan 0.000 0.547 110 F N 0.563 120.535 119.950 0.036 0.000 2.146 110 F HA -0.002 4.525 4.527 0.000 0.000 0.298 110 F C 2.958 178.755 175.800 -0.005 0.000 1.096 110 F CA 1.335 59.336 58.000 0.001 0.000 1.275 110 F CB -0.646 38.336 39.000 -0.030 0.000 1.008 110 F HN 0.083 nan 8.300 nan 0.000 0.480 111 Q N 0.351 120.263 119.800 0.186 0.000 2.133 111 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 111 Q C 2.258 178.288 176.000 0.050 0.000 0.991 111 Q CA 1.759 57.621 55.803 0.098 0.000 0.867 111 Q CB -0.623 28.163 28.738 0.081 0.000 0.911 111 Q HN 0.415 nan 8.270 nan 0.000 0.417 112 L N -0.966 120.285 121.223 0.045 0.000 1.994 112 L HA -0.232 4.108 4.340 0.000 0.000 0.208 112 L C 2.353 179.194 176.870 -0.047 0.000 1.071 112 L CA 1.314 56.161 54.840 0.012 0.000 0.745 112 L CB -0.545 41.535 42.059 0.036 0.000 0.892 112 L HN 0.378 nan 8.230 nan 0.000 0.431 113 M N 0.353 119.894 119.600 -0.098 0.000 2.088 113 M HA -0.259 4.221 4.480 0.000 0.000 0.256 113 M C 2.296 178.507 176.300 -0.147 0.000 1.071 113 M CA 2.246 57.425 55.300 -0.201 0.000 1.097 113 M CB -0.656 31.740 32.600 -0.341 0.000 1.315 113 M HN 0.226 nan 8.290 nan 0.000 0.406 114 A N -0.973 121.801 122.820 -0.076 0.000 1.859 114 A HA -0.259 4.061 4.320 0.000 0.000 0.218 114 A C 2.230 179.793 177.584 -0.035 0.000 1.209 114 A CA 3.106 55.126 52.037 -0.029 0.000 0.639 114 A CB -1.718 17.297 19.000 0.025 0.000 0.835 114 A HN 0.629 nan 8.150 nan 0.000 0.450 115 T N -0.244 114.296 114.554 -0.023 0.000 2.714 115 T HA -0.193 4.157 4.350 0.000 0.000 0.268 115 T C 1.827 176.490 174.700 -0.062 0.000 1.036 115 T CA 1.773 63.858 62.100 -0.025 0.000 1.148 115 T CB -0.649 68.211 68.868 -0.013 0.000 0.856 115 T HN 0.206 nan 8.240 nan 0.000 0.462 116 V N 1.219 121.078 119.914 -0.093 0.000 2.244 116 V HA -0.120 4.000 4.120 0.000 0.000 0.244 116 V C 2.517 178.516 176.094 -0.158 0.000 1.042 116 V CA 1.530 63.752 62.300 -0.130 0.000 1.006 116 V CB -0.756 30.962 31.823 -0.176 0.000 0.641 116 V HN 0.423 nan 8.190 nan 0.000 0.446 117 L N -0.948 120.174 121.223 -0.168 0.000 2.043 117 L HA -0.248 4.092 4.340 0.000 0.000 0.212 117 L C 2.703 179.432 176.870 -0.236 0.000 1.075 117 L CA 1.515 56.238 54.840 -0.195 0.000 0.752 117 L CB -0.542 41.427 42.059 -0.151 0.000 0.891 117 L HN 0.305 nan 8.230 nan 0.000 0.432 118 M N -0.187 119.328 119.600 -0.141 0.000 2.108 118 M HA -0.213 4.267 4.480 0.000 0.000 0.261 118 M C 2.236 178.429 176.300 -0.177 0.000 1.066 118 M CA 1.855 57.094 55.300 -0.102 0.000 1.107 118 M CB -1.035 31.574 32.600 0.015 0.000 1.356 118 M HN 0.428 nan 8.290 nan 0.000 0.406 119 E N -0.590 119.523 120.200 -0.146 0.000 2.358 119 E HA -0.069 4.281 4.350 0.000 0.000 0.195 119 E C 1.422 177.903 176.600 -0.199 0.000 1.010 119 E CA 1.419 57.734 56.400 -0.140 0.000 0.856 119 E CB -0.149 29.497 29.700 -0.090 0.000 0.795 119 E HN 0.515 nan 8.360 nan 0.000 0.504 120 S N -0.647 114.900 115.700 -0.255 0.000 2.559 120 S HA 0.113 4.583 4.470 0.000 0.000 0.226 120 S C 1.608 175.993 174.600 -0.359 0.000 1.030 120 S CA -0.425 57.622 58.200 -0.256 0.000 0.956 120 S CB 0.154 63.242 63.200 -0.188 0.000 0.900 120 S HN 0.062 nan 8.310 nan 0.000 0.510 121 L N 3.301 124.194 121.223 -0.551 0.000 2.017 121 L HA 0.145 4.485 4.340 0.000 0.000 0.208 121 L C -0.868 175.508 176.870 -0.822 0.000 1.073 121 L CA 1.546 55.948 54.840 -0.730 0.000 0.745 121 L CB -1.396 40.002 42.059 -1.103 0.000 0.894 121 L HN 0.225 nan 8.230 nan 0.000 0.432 122 P HA -0.198 nan 4.420 nan 0.000 0.223 122 P C 1.190 178.310 177.300 -0.301 0.000 1.144 122 P CA 1.125 63.822 63.100 -0.671 0.000 0.783 122 P CB 0.005 31.405 31.700 -0.501 0.000 0.771 123 Q N -0.121 119.509 119.800 -0.283 0.000 2.083 123 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 123 Q C 2.291 178.213 176.000 -0.130 0.000 0.969 123 Q CA 1.706 57.410 55.803 -0.165 0.000 0.838 123 Q CB -0.666 27.984 28.738 -0.148 0.000 0.900 123 Q HN 0.350 nan 8.270 nan 0.000 0.436 124 V N -2.634 117.186 119.914 -0.155 0.000 2.795 124 V HA 0.118 4.238 4.120 0.000 0.000 0.243 124 V C 1.497 177.549 176.094 -0.071 0.000 1.069 124 V CA -0.016 62.223 62.300 -0.102 0.000 1.089 124 V CB -0.499 31.266 31.823 -0.096 0.000 0.756 124 V HN -0.133 nan 8.190 nan 0.000 0.471 125 V N 1.891 121.752 119.914 -0.089 0.000 2.963 125 V HA 0.110 4.230 4.120 0.000 0.000 0.306 125 V C 1.597 177.728 176.094 0.062 0.000 1.077 125 V CA 0.181 62.497 62.300 0.028 0.000 1.124 125 V CB 0.968 32.868 31.823 0.128 0.000 0.987 125 V HN 0.473 nan 8.190 nan 0.000 0.487 126 E N 3.204 123.466 120.200 0.104 0.000 2.007 126 E HA -0.010 4.340 4.350 0.000 0.000 0.204 126 E C 1.555 178.228 176.600 0.121 0.000 0.933 126 E CA 1.103 57.556 56.400 0.089 0.000 0.924 126 E CB -0.413 29.334 29.700 0.080 0.000 0.868 126 E HN 0.833 nan 8.360 nan 0.000 0.535 127 G N 1.411 110.290 108.800 0.132 0.000 3.574 127 G HA2 0.084 4.044 3.960 0.000 0.000 0.262 127 G HA3 0.084 4.044 3.960 0.000 0.000 0.262 127 G C -0.132 174.875 174.900 0.179 0.000 1.231 127 G CA -0.497 44.679 45.100 0.128 0.000 1.608 127 G HN 0.055 nan 8.290 nan 0.000 0.628 128 F N 1.670 121.656 119.950 0.060 0.000 2.517 128 F HA -0.069 4.458 4.527 0.000 0.000 0.398 128 F C 0.457 176.317 175.800 0.099 0.000 1.005 128 F CA 0.029 58.069 58.000 0.066 0.000 1.221 128 F CB 0.626 39.601 39.000 -0.043 0.000 0.936 128 F HN 0.266 nan 8.300 nan 0.000 0.557 129 N N 8.479 126.813 118.700 -0.611 0.000 2.626 129 N HA 0.269 5.009 4.740 0.000 0.000 0.242 129 N C -1.971 173.153 175.510 -0.643 0.000 1.005 129 N CA -2.189 50.612 53.050 -0.415 0.000 0.905 129 N CB 1.400 39.814 38.487 -0.121 0.000 1.128 129 N HN 0.269 nan 8.380 nan 0.000 0.512 130 P HA -0.106 nan 4.420 nan 0.000 0.216 130 P C 0.465 177.739 177.300 -0.043 0.000 1.150 130 P CA 1.051 64.007 63.100 -0.239 0.000 0.837 130 P CB 0.748 32.468 31.700 0.033 0.000 0.786 131 D N 0.390 120.760 120.400 -0.049 0.000 2.078 131 D HA -0.104 4.536 4.640 0.000 0.000 0.193 131 D C 2.316 178.609 176.300 -0.012 0.000 0.990 131 D CA 1.847 55.839 54.000 -0.013 0.000 0.827 131 D CB -1.042 39.746 40.800 -0.020 0.000 0.975 131 D HN 0.050 nan 8.370 nan 0.000 0.451 132 A N -0.004 122.790 122.820 -0.044 0.000 1.917 132 A HA -0.203 4.118 4.320 0.000 0.000 0.219 132 A C 2.216 179.742 177.584 -0.098 0.000 1.182 132 A CA 1.593 53.578 52.037 -0.086 0.000 0.633 132 A CB -1.293 17.632 19.000 -0.125 0.000 0.819 132 A HN 0.340 nan 8.150 nan 0.000 0.448 133 W N -0.483 120.721 121.300 -0.160 0.000 2.355 133 W HA -0.037 4.623 4.660 0.000 0.000 0.309 133 W C 2.852 179.347 176.519 -0.040 0.000 1.206 133 W CA 1.770 59.062 57.345 -0.090 0.000 1.284 133 W CB -0.367 29.039 29.460 -0.091 0.000 1.145 133 W HN 0.388 nan 8.180 nan 0.000 0.502 134 A N -0.503 122.435 122.820 0.197 0.000 1.877 134 A HA -0.214 4.106 4.320 0.000 0.000 0.216 134 A C 2.028 179.645 177.584 0.055 0.000 1.186 134 A CA 2.262 54.373 52.037 0.123 0.000 0.620 134 A CB -1.212 17.840 19.000 0.087 0.000 0.822 134 A HN 0.174 nan 8.150 nan 0.000 0.443 135 S N -1.076 114.634 115.700 0.017 0.000 2.370 135 S HA -0.212 4.258 4.470 0.000 0.000 0.226 135 S C 1.921 176.497 174.600 -0.039 0.000 1.033 135 S CA 1.604 59.794 58.200 -0.017 0.000 1.011 135 S CB -0.601 62.579 63.200 -0.035 0.000 0.852 135 S HN 0.727 nan 8.310 nan 0.000 0.457 136 c N 0.439 118.994 118.600 -0.075 0.000 2.492 136 c HA 0.263 4.833 4.570 0.000 0.000 0.279 136 c C 2.472 176.515 174.090 -0.079 0.000 1.335 136 c CA -0.223 56.038 56.329 -0.115 0.000 1.734 136 c CB -1.271 41.103 42.510 -0.227 0.000 2.027 136 c HN 0.520 nan 8.230 nan 0.000 0.496 137 L N 1.312 122.523 121.223 -0.019 0.000 1.976 137 L HA -0.144 4.196 4.340 0.000 0.000 0.209 137 L C 2.805 179.691 176.870 0.027 0.000 1.071 137 L CA 1.845 56.707 54.840 0.037 0.000 0.746 137 L CB -0.539 41.624 42.059 0.174 0.000 0.890 137 L HN 0.322 nan 8.230 nan 0.000 0.432 138 A N -0.331 122.511 122.820 0.037 0.000 2.024 138 A HA -0.185 4.135 4.320 0.000 0.000 0.220 138 A C 2.252 179.838 177.584 0.003 0.000 1.164 138 A CA 1.660 53.713 52.037 0.027 0.000 0.643 138 A CB -1.367 17.649 19.000 0.027 0.000 0.806 138 A HN 0.576 nan 8.150 nan 0.000 0.451 139 G N 0.775 109.567 108.800 -0.013 0.000 2.446 139 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 139 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 139 G C 1.489 176.371 174.900 -0.031 0.000 1.168 139 G CA 1.378 46.462 45.100 -0.027 0.000 0.771 139 G HN 0.895 nan 8.290 nan 0.000 0.551 140 I N -2.262 118.289 120.570 -0.032 0.000 3.228 140 I HA 0.445 4.615 4.170 0.000 0.000 0.279 140 I C 2.675 178.784 176.117 -0.012 0.000 1.221 140 I CA 0.823 62.103 61.300 -0.033 0.000 1.458 140 I CB -0.072 37.899 38.000 -0.049 0.000 1.105 140 I HN 0.096 nan 8.210 nan 0.000 0.445 141 A N 1.923 124.754 122.820 0.019 0.000 1.972 141 A HA 0.010 4.330 4.320 0.000 0.000 0.219 141 A C 2.524 180.107 177.584 -0.001 0.000 1.169 141 A CA 1.862 53.947 52.037 0.080 0.000 0.635 141 A CB -0.757 18.308 19.000 0.109 0.000 0.810 141 A HN 0.582 nan 8.150 nan 0.000 0.446 142 A N -0.498 122.308 122.820 -0.024 0.000 1.968 142 A HA 0.293 4.613 4.320 0.000 0.000 0.217 142 A C 2.397 179.928 177.584 -0.087 0.000 1.169 142 A CA 1.698 53.702 52.037 -0.055 0.000 0.638 142 A CB -0.689 18.291 19.000 -0.033 0.000 0.812 142 A HN 0.921 nan 8.150 nan 0.000 0.446 143 A N -0.132 122.643 122.820 -0.075 0.000 1.898 143 A HA 0.093 4.413 4.320 0.000 0.000 0.214 143 A C 2.065 179.580 177.584 -0.116 0.000 1.183 143 A CA 1.120 53.111 52.037 -0.078 0.000 0.622 143 A CB -0.473 18.496 19.000 -0.052 0.000 0.824 143 A HN 0.436 nan 8.150 nan 0.000 0.444 144 I N 0.953 121.439 120.570 -0.141 0.000 2.179 144 I HA -0.173 3.997 4.170 0.000 0.000 0.242 144 I C 1.308 177.182 176.117 -0.405 0.000 1.088 144 I CA 1.434 62.608 61.300 -0.210 0.000 1.357 144 I CB -0.218 37.688 38.000 -0.156 0.000 1.051 144 I HN 0.399 nan 8.210 nan 0.000 0.409 145 S N -0.109 115.260 115.700 -0.552 0.000 4.087 145 S HA 0.206 4.676 4.470 0.000 0.000 0.213 145 S C 0.350 174.775 174.600 -0.292 0.000 1.415 145 S CA -0.493 57.341 58.200 -0.609 0.000 0.893 145 S CB 0.520 63.259 63.200 -0.767 0.000 1.529 145 S HN 0.126 nan 8.310 nan 0.000 0.457 146 S N 2.209 117.784 115.700 -0.209 0.000 2.460 146 S HA 0.698 5.169 4.470 0.000 0.000 0.211 146 S C -0.184 174.358 174.600 -0.097 0.000 1.312 146 S CA -0.104 58.022 58.200 -0.123 0.000 1.256 146 S CB -0.485 62.661 63.200 -0.090 0.000 1.086 146 S HN 1.181 nan 8.310 nan 0.000 0.507 147 A N 2.546 125.303 122.820 -0.104 0.000 2.541 147 A HA 0.526 4.846 4.320 0.000 0.000 0.312 147 A C -0.899 176.648 177.584 -0.062 0.000 1.025 147 A CA -0.639 51.357 52.037 -0.068 0.000 0.887 147 A CB 0.093 19.062 19.000 -0.052 0.000 1.189 147 A HN 0.626 nan 8.150 nan 0.000 0.377 148 L N 0.000 121.201 121.223 -0.037 0.000 2.949 148 L HA 0.000 4.340 4.340 0.000 0.000 0.249 148 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 148 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502