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 1hzz_1_C DATA FIRST_RESID 30 DATA SEQUENCE SVKAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVEKAGT VLFIKRSMAS GYAGVENELF DATA SEQUENCE FRNNTMMLFG DAKKMTEQIV QAMN 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.498 174.600 -0.170 0.000 1.055 30 S CA 0.000 58.051 58.200 -0.248 0.000 1.107 30 S CB 0.000 63.057 63.200 -0.239 0.000 0.593 31 V N 1.996 121.883 119.914 -0.045 0.000 3.456 31 V HA -0.146 3.973 4.120 -0.003 0.000 0.495 31 V C -0.068 176.062 176.094 0.060 0.000 0.682 31 V CA 1.314 63.659 62.300 0.075 0.000 2.042 31 V CB -0.481 31.376 31.823 0.057 0.000 2.479 31 V HN 0.940 nan 8.190 nan 0.000 0.506 32 K N 4.765 125.203 120.400 0.065 0.000 2.182 32 K HA 0.842 5.160 4.320 -0.003 0.000 0.262 32 K C 0.022 176.637 176.600 0.024 0.000 0.957 32 K CA 0.058 56.372 56.287 0.045 0.000 0.842 32 K CB 1.964 34.489 32.500 0.041 0.000 1.099 32 K HN 1.323 nan 8.250 nan 0.000 0.438 33 A N 2.383 125.228 122.820 0.041 0.000 2.282 33 A HA 0.881 5.199 4.320 -0.003 0.000 0.324 33 A C -0.262 177.332 177.584 0.016 0.000 1.119 33 A CA -0.358 51.693 52.037 0.023 0.000 0.880 33 A CB 1.396 20.476 19.000 0.133 0.000 1.294 33 A HN 0.879 nan 8.150 nan 0.000 0.493 34 G N -1.196 107.605 108.800 0.001 0.000 2.649 34 G HA2 0.639 4.598 3.960 -0.003 0.000 0.290 34 G HA3 0.639 4.598 3.960 -0.003 0.000 0.290 34 G C -0.688 174.234 174.900 0.037 0.000 1.426 34 G CA 0.315 45.432 45.100 0.029 0.000 0.794 34 G HN 1.696 nan 8.290 nan 0.000 0.483 35 S N -1.299 114.428 115.700 0.046 0.000 2.667 35 S HA 0.725 5.193 4.470 -0.003 0.000 0.292 35 S C 1.519 176.131 174.600 0.019 0.000 1.126 35 S CA 0.543 58.766 58.200 0.039 0.000 0.881 35 S CB 1.490 64.714 63.200 0.039 0.000 1.132 35 S HN 1.989 nan 8.310 nan 0.000 0.492 36 A N 1.190 124.013 122.820 0.005 0.000 1.896 36 A HA -0.191 4.127 4.320 -0.003 0.000 0.220 36 A C 1.889 179.416 177.584 -0.095 0.000 1.206 36 A CA 2.544 54.565 52.037 -0.027 0.000 0.647 36 A CB -1.630 17.353 19.000 -0.028 0.000 0.828 36 A HN 0.919 nan 8.150 nan 0.000 0.455 37 E N 0.328 120.453 120.200 -0.125 0.000 2.058 37 E HA -0.152 4.196 4.350 -0.003 0.000 0.194 37 E C 1.681 178.097 176.600 -0.307 0.000 0.997 37 E CA 1.364 57.588 56.400 -0.294 0.000 0.801 37 E CB -0.333 29.249 29.700 -0.197 0.000 0.746 37 E HN 0.638 nan 8.360 nan 0.000 0.450 38 D N 0.194 120.580 120.400 -0.023 0.000 2.157 38 D HA -0.220 4.419 4.640 -0.003 0.000 0.197 38 D C 1.916 178.262 176.300 0.077 0.000 0.995 38 D CA 1.914 55.993 54.000 0.132 0.000 0.860 38 D CB -0.864 40.004 40.800 0.112 0.000 1.016 38 D HN 0.197 nan 8.370 nan 0.000 0.452 39 A N 1.108 123.951 122.820 0.038 0.000 1.929 39 A HA -0.269 4.050 4.320 -0.003 0.000 0.221 39 A C 2.324 179.880 177.584 -0.046 0.000 1.211 39 A CA 3.529 55.581 52.037 0.025 0.000 0.657 39 A CB -1.161 17.866 19.000 0.045 0.000 0.827 39 A HN 0.319 nan 8.150 nan 0.000 0.462 40 A N -1.380 121.360 122.820 -0.134 0.000 1.892 40 A HA -0.075 4.243 4.320 -0.003 0.000 0.218 40 A C 1.961 179.470 177.584 -0.125 0.000 1.188 40 A CA 1.930 53.844 52.037 -0.206 0.000 0.631 40 A CB -0.754 18.039 19.000 -0.345 0.000 0.822 40 A HN 0.493 nan 8.150 nan 0.000 0.447 41 F N -0.116 119.821 119.950 -0.022 0.000 2.084 41 F HA -0.066 4.460 4.527 -0.002 0.000 0.296 41 F C 2.276 178.067 175.800 -0.016 0.000 1.111 41 F CA 0.751 58.742 58.000 -0.016 0.000 1.224 41 F CB -0.854 38.143 39.000 -0.005 0.000 0.991 41 F HN 0.116 nan 8.300 nan 0.000 0.471 42 I N -0.406 120.285 120.570 0.202 0.000 2.118 42 I HA -0.396 3.772 4.170 -0.003 0.000 0.241 42 I C 2.428 178.582 176.117 0.060 0.000 1.070 42 I CA 1.799 63.166 61.300 0.112 0.000 1.327 42 I CB -0.588 37.470 38.000 0.097 0.000 1.034 42 I HN 0.140 nan 8.210 nan 0.000 0.405 43 M N -0.165 119.444 119.600 0.016 0.000 2.200 43 M HA -0.161 4.318 4.480 -0.003 0.000 0.265 43 M C 2.328 178.612 176.300 -0.026 0.000 1.066 43 M CA 1.473 56.752 55.300 -0.036 0.000 1.127 43 M CB -0.337 32.183 32.600 -0.134 0.000 1.379 43 M HN 0.085 nan 8.290 nan 0.000 0.420 44 K N 0.784 121.182 120.400 -0.002 0.000 2.097 44 K HA -0.127 4.192 4.320 -0.003 0.000 0.206 44 K C 0.352 176.969 176.600 0.028 0.000 1.049 44 K CA 1.213 57.507 56.287 0.011 0.000 0.933 44 K CB -0.081 32.445 32.500 0.043 0.000 0.717 44 K HN 0.321 nan 8.250 nan 0.000 0.442 45 N N -0.111 118.617 118.700 0.047 0.000 2.378 45 N HA 0.128 4.867 4.740 -0.003 0.000 0.243 45 N C -1.078 174.442 175.510 0.017 0.000 1.137 45 N CA -0.297 52.772 53.050 0.032 0.000 0.862 45 N CB 1.274 39.783 38.487 0.037 0.000 1.116 45 N HN 0.118 nan 8.380 nan 0.000 0.499 46 A N -1.045 121.779 122.820 0.006 0.000 2.330 46 A HA 0.647 4.966 4.320 -0.003 0.000 0.329 46 A C 0.786 178.364 177.584 -0.010 0.000 1.135 46 A CA -0.532 51.505 52.037 -0.001 0.000 0.817 46 A CB 1.204 20.202 19.000 -0.004 0.000 1.269 46 A HN 0.160 nan 8.150 nan 0.000 0.469 47 S N -0.500 115.193 115.700 -0.012 0.000 2.384 47 S HA 0.114 4.583 4.470 -0.003 0.000 0.217 47 S C 0.858 175.442 174.600 -0.027 0.000 1.041 47 S CA 0.816 59.006 58.200 -0.017 0.000 0.948 47 S CB -0.051 63.141 63.200 -0.014 0.000 0.872 47 S HN 0.662 nan 8.310 nan 0.000 0.512 48 K N 1.500 121.880 120.400 -0.033 0.000 2.323 48 K HA 0.579 4.897 4.320 -0.003 0.000 0.259 48 K C -1.876 174.689 176.600 -0.058 0.000 0.947 48 K CA -0.268 55.988 56.287 -0.052 0.000 0.819 48 K CB 1.545 34.007 32.500 -0.062 0.000 1.109 48 K HN -0.013 nan 8.250 nan 0.000 0.429 49 V N 6.349 126.218 119.914 -0.076 0.000 2.623 49 V HA 0.438 4.556 4.120 -0.003 0.000 0.304 49 V C -0.594 175.428 176.094 -0.119 0.000 1.054 49 V CA -0.822 61.432 62.300 -0.077 0.000 0.882 49 V CB 1.714 33.494 31.823 -0.072 0.000 1.002 49 V HN 0.757 nan 8.190 nan 0.000 0.424 50 I N 3.026 123.514 120.570 -0.136 0.000 2.465 50 I HA 0.675 4.843 4.170 -0.003 0.000 0.291 50 I C -0.381 175.679 176.117 -0.096 0.000 1.014 50 I CA -0.685 60.505 61.300 -0.184 0.000 1.093 50 I CB 1.785 39.589 38.000 -0.326 0.000 1.267 50 I HN 0.383 nan 8.210 nan 0.000 0.431 51 I N 5.289 125.775 120.570 -0.139 0.000 2.764 51 I HA 0.300 4.468 4.170 -0.003 0.000 0.294 51 I C -0.127 176.025 176.117 0.059 0.000 1.045 51 I CA -0.757 60.533 61.300 -0.016 0.000 1.340 51 I CB 1.666 39.578 38.000 -0.147 0.000 1.436 51 I HN 0.401 nan 8.210 nan 0.000 0.567 52 V N 5.022 124.970 119.914 0.056 0.000 2.554 52 V HA 0.186 4.304 4.120 -0.003 0.000 0.258 52 V C -2.276 173.809 176.094 -0.015 0.000 0.919 52 V CA -1.143 61.193 62.300 0.061 0.000 0.910 52 V CB 0.906 32.759 31.823 0.050 0.000 1.100 52 V HN 0.606 nan 8.190 nan 0.000 0.491 53 P HA 0.393 nan 4.420 nan 0.000 0.269 53 P C 0.116 177.401 177.300 -0.025 0.000 1.209 53 P CA 0.691 63.795 63.100 0.008 0.000 0.776 53 P CB 2.150 33.897 31.700 0.078 0.000 0.876 54 G N 0.767 109.528 108.800 -0.065 0.000 2.721 54 G HA2 0.174 4.133 3.960 -0.003 0.000 0.296 54 G HA3 0.174 4.133 3.960 -0.003 0.000 0.296 54 G C -0.336 174.534 174.900 -0.051 0.000 1.383 54 G CA -0.500 44.565 45.100 -0.057 0.000 0.788 54 G HN 0.322 nan 8.290 nan 0.000 0.500 55 Y N 0.886 121.087 120.300 -0.165 0.000 2.283 55 Y HA -0.164 4.385 4.550 -0.002 0.000 0.285 55 Y C 2.338 178.172 175.900 -0.110 0.000 1.176 55 Y CA 2.546 60.540 58.100 -0.177 0.000 1.229 55 Y CB -0.376 38.030 38.460 -0.090 0.000 0.975 55 Y HN 0.470 nan 8.280 nan 0.000 0.537 56 G N -0.228 108.460 108.800 -0.186 0.000 2.404 56 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.215 56 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.215 56 G C 1.726 176.500 174.900 -0.210 0.000 1.174 56 G CA 0.723 45.673 45.100 -0.250 0.000 0.780 56 G HN 0.411 nan 8.290 nan 0.000 0.537 57 M N 1.341 120.855 119.600 -0.144 0.000 2.337 57 M HA -0.044 4.434 4.480 -0.003 0.000 0.261 57 M C 2.403 178.651 176.300 -0.086 0.000 1.067 57 M CA 1.693 56.937 55.300 -0.093 0.000 1.074 57 M CB -0.344 32.218 32.600 -0.064 0.000 1.395 57 M HN 0.306 nan 8.290 nan 0.000 0.431 58 A N -1.288 121.447 122.820 -0.141 0.000 1.997 58 A HA 0.055 4.373 4.320 -0.003 0.000 0.212 58 A C 1.979 179.518 177.584 -0.076 0.000 1.178 58 A CA 0.539 52.529 52.037 -0.078 0.000 0.698 58 A CB -0.475 18.459 19.000 -0.111 0.000 0.842 58 A HN 0.323 nan 8.150 nan 0.000 0.458 59 V N -0.104 119.659 119.914 -0.252 0.000 2.490 59 V HA -0.174 3.944 4.120 -0.003 0.000 0.250 59 V C 2.554 178.590 176.094 -0.097 0.000 1.061 59 V CA 1.864 64.026 62.300 -0.229 0.000 1.064 59 V CB -0.713 30.854 31.823 -0.427 0.000 0.670 59 V HN 0.564 nan 8.190 nan 0.000 0.461 60 A N -1.465 121.305 122.820 -0.083 0.000 2.348 60 A HA 0.228 4.546 4.320 -0.003 0.000 0.224 60 A C 1.144 178.733 177.584 0.009 0.000 1.227 60 A CA 0.133 52.153 52.037 -0.029 0.000 0.885 60 A CB -0.122 18.861 19.000 -0.027 0.000 0.933 60 A HN 0.448 nan 8.150 nan 0.000 0.506 61 Q N -1.612 118.199 119.800 0.019 0.000 2.435 61 Q HA -0.246 4.092 4.340 -0.003 0.000 0.312 61 Q C 0.518 176.572 176.000 0.090 0.000 1.333 61 Q CA 0.801 56.641 55.803 0.062 0.000 0.883 61 Q CB -1.914 26.867 28.738 0.071 0.000 1.170 61 Q HN 0.816 nan 8.270 nan 0.000 0.443 62 A N 0.214 123.073 122.820 0.064 0.000 2.579 62 A HA 0.202 4.520 4.320 -0.003 0.000 0.273 62 A C 1.207 178.840 177.584 0.083 0.000 1.363 62 A CA 0.180 52.269 52.037 0.085 0.000 0.953 62 A CB 0.202 19.241 19.000 0.064 0.000 1.034 62 A HN 0.484 nan 8.150 nan 0.000 0.536 63 Q N -0.194 119.638 119.800 0.054 0.000 2.030 63 Q HA -0.203 4.136 4.340 -0.003 0.000 0.204 63 Q C 1.439 177.353 176.000 -0.143 0.000 0.986 63 Q CA 2.584 58.326 55.803 -0.102 0.000 0.843 63 Q CB -0.552 28.000 28.738 -0.310 0.000 0.904 63 Q HN 0.852 nan 8.270 nan 0.000 0.420 64 H N -0.192 118.896 119.070 0.031 0.000 2.357 64 H HA 0.081 4.636 4.556 -0.002 0.000 0.301 64 H C 1.875 177.227 175.328 0.040 0.000 1.082 64 H CA 1.256 57.321 56.048 0.028 0.000 1.342 64 H CB -0.443 29.328 29.762 0.016 0.000 1.389 64 H HN 0.340 nan 8.280 nan 0.000 0.511 65 A N 0.745 123.666 122.820 0.169 0.000 1.933 65 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 65 A C 2.266 179.914 177.584 0.106 0.000 1.175 65 A CA 1.545 53.651 52.037 0.114 0.000 0.628 65 A CB -0.709 18.352 19.000 0.102 0.000 0.814 65 A HN 0.343 nan 8.150 nan 0.000 0.444 66 L N -0.739 120.558 121.223 0.124 0.000 2.072 66 L HA -0.020 4.318 4.340 -0.003 0.000 0.205 66 L C 2.457 179.415 176.870 0.147 0.000 1.079 66 L CA 1.633 56.570 54.840 0.161 0.000 0.752 66 L CB -0.438 41.743 42.059 0.204 0.000 0.906 66 L HN 0.330 nan 8.230 nan 0.000 0.436 67 R N -0.245 120.323 120.500 0.113 0.000 2.152 67 R HA -0.142 4.197 4.340 -0.003 0.000 0.232 67 R C 1.896 178.248 176.300 0.085 0.000 1.117 67 R CA 1.261 57.424 56.100 0.106 0.000 0.981 67 R CB -0.159 30.151 30.300 0.017 0.000 0.870 67 R HN 0.476 nan 8.270 nan 0.000 0.451 68 E N 0.418 120.660 120.200 0.070 0.000 2.008 68 E HA -0.192 4.157 4.350 -0.003 0.000 0.191 68 E C 1.894 178.504 176.600 0.017 0.000 0.986 68 E CA 1.006 57.432 56.400 0.044 0.000 0.807 68 E CB -0.517 29.209 29.700 0.043 0.000 0.766 68 E HN 0.306 nan 8.360 nan 0.000 0.450 69 M N 0.643 120.245 119.600 0.003 0.000 2.252 69 M HA -0.241 4.237 4.480 -0.003 0.000 0.257 69 M C 1.900 178.160 176.300 -0.067 0.000 1.077 69 M CA 1.919 57.186 55.300 -0.056 0.000 1.066 69 M CB -0.002 32.536 32.600 -0.104 0.000 1.380 69 M HN 0.074 nan 8.290 nan 0.000 0.412 70 A N 0.923 123.732 122.820 -0.018 0.000 1.861 70 A HA -0.143 4.176 4.320 -0.003 0.000 0.212 70 A C 1.481 179.063 177.584 -0.003 0.000 1.199 70 A CA 1.536 53.560 52.037 -0.021 0.000 0.613 70 A CB -0.904 18.121 19.000 0.040 0.000 0.846 70 A HN 0.720 nan 8.150 nan 0.000 0.446 71 D N 0.303 120.717 120.400 0.024 0.000 2.310 71 D HA -0.105 4.534 4.640 -0.003 0.000 0.212 71 D C 1.285 177.586 176.300 0.002 0.000 0.965 71 D CA 1.382 55.394 54.000 0.019 0.000 0.879 71 D CB -0.600 40.217 40.800 0.027 0.000 0.921 71 D HN 0.546 nan 8.370 nan 0.000 0.510 72 V N -2.893 117.016 119.914 -0.010 0.000 3.542 72 V HA 0.311 4.430 4.120 -0.003 0.000 0.296 72 V C 1.354 177.429 176.094 -0.031 0.000 1.364 72 V CA -0.160 62.129 62.300 -0.018 0.000 1.118 72 V CB -0.138 31.673 31.823 -0.019 0.000 0.972 72 V HN 0.090 nan 8.190 nan 0.000 0.430 73 L N 1.370 122.569 121.223 -0.039 0.000 2.349 73 L HA 0.315 4.653 4.340 -0.003 0.000 0.200 73 L C 2.386 179.235 176.870 -0.036 0.000 1.064 73 L CA 1.795 56.602 54.840 -0.054 0.000 0.821 73 L CB -0.137 41.872 42.059 -0.084 0.000 1.027 73 L HN 0.449 nan 8.230 nan 0.000 0.476 74 K N -0.892 119.493 120.400 -0.025 0.000 2.525 74 K HA -0.065 4.253 4.320 -0.003 0.000 0.192 74 K C 1.705 178.302 176.600 -0.006 0.000 1.029 74 K CA 0.452 56.731 56.287 -0.013 0.000 1.029 74 K CB -0.013 32.486 32.500 -0.001 0.000 0.814 74 K HN 0.152 nan 8.250 nan 0.000 0.503 75 K N 1.648 122.043 120.400 -0.009 0.000 2.067 75 K HA -0.068 4.250 4.320 -0.003 0.000 0.203 75 K C 1.472 178.068 176.600 -0.006 0.000 1.048 75 K CA 0.783 57.067 56.287 -0.005 0.000 0.954 75 K CB 0.219 32.716 32.500 -0.006 0.000 0.737 75 K HN 0.093 nan 8.250 nan 0.000 0.444 76 E N -0.418 119.776 120.200 -0.010 0.000 2.070 76 E HA -0.174 4.175 4.350 -0.003 0.000 0.197 76 E C 1.404 178.000 176.600 -0.006 0.000 1.004 76 E CA 1.815 58.210 56.400 -0.008 0.000 0.805 76 E CB 0.011 29.704 29.700 -0.011 0.000 0.744 76 E HN 0.667 nan 8.360 nan 0.000 0.451 77 G N -0.773 108.022 108.800 -0.008 0.000 3.254 77 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.219 77 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.219 77 G C 0.390 175.283 174.900 -0.010 0.000 0.964 77 G CA 0.071 45.167 45.100 -0.006 0.000 0.823 77 G HN 0.135 nan 8.290 nan 0.000 0.579 78 V N 1.156 121.060 119.914 -0.017 0.000 3.393 78 V HA 0.142 4.260 4.120 -0.003 0.000 0.296 78 V C 0.865 176.944 176.094 -0.024 0.000 1.204 78 V CA 1.006 63.292 62.300 -0.024 0.000 1.323 78 V CB 1.200 33.001 31.823 -0.037 0.000 1.017 78 V HN 0.458 nan 8.190 nan 0.000 0.511 79 E N 1.684 121.865 120.200 -0.031 0.000 2.109 79 E HA 0.527 4.875 4.350 -0.003 0.000 0.278 79 E C -1.347 175.224 176.600 -0.047 0.000 0.954 79 E CA -0.416 55.966 56.400 -0.029 0.000 0.779 79 E CB 1.405 31.086 29.700 -0.032 0.000 1.093 79 E HN 0.479 nan 8.360 nan 0.000 0.401 80 V N 3.108 123.000 119.914 -0.036 0.000 2.628 80 V HA 0.588 4.706 4.120 -0.003 0.000 0.306 80 V C -0.257 175.816 176.094 -0.035 0.000 1.045 80 V CA -0.580 61.674 62.300 -0.077 0.000 0.905 80 V CB 2.002 33.766 31.823 -0.098 0.000 0.997 80 V HN 0.684 nan 8.190 nan 0.000 0.436 81 S N 1.476 117.107 115.700 -0.115 0.000 2.625 81 S HA 0.768 5.237 4.470 -0.003 0.000 0.271 81 S C -1.930 172.574 174.600 -0.160 0.000 1.161 81 S CA -0.601 57.629 58.200 0.049 0.000 0.820 81 S CB 1.747 65.056 63.200 0.181 0.000 1.137 81 S HN 0.518 nan 8.310 nan 0.000 0.470 82 Y N 0.572 120.967 120.300 0.160 0.000 2.409 82 Y HA 0.670 5.218 4.550 -0.003 0.000 0.343 82 Y C 0.115 176.113 175.900 0.162 0.000 0.973 82 Y CA -0.874 57.294 58.100 0.112 0.000 1.064 82 Y CB 1.726 40.218 38.460 0.054 0.000 1.207 82 Y HN 0.751 nan 8.280 nan 0.000 0.452 83 A N 4.734 127.714 122.820 0.268 0.000 2.654 83 A HA 0.536 4.854 4.320 -0.003 0.000 0.345 83 A C -0.901 176.827 177.584 0.240 0.000 1.368 83 A CA -0.535 51.661 52.037 0.265 0.000 0.895 83 A CB -0.532 18.653 19.000 0.308 0.000 1.143 83 A HN 0.561 nan 8.150 nan 0.000 0.490 84 I N 3.758 124.452 120.570 0.206 0.000 2.363 84 I HA 0.101 4.270 4.170 -0.003 0.000 0.292 84 I C 0.550 176.762 176.117 0.159 0.000 1.075 84 I CA 0.083 61.478 61.300 0.159 0.000 1.333 84 I CB -0.114 37.949 38.000 0.104 0.000 1.415 84 I HN 0.579 nan 8.210 nan 0.000 0.502 85 H N 9.349 128.459 119.070 0.066 0.000 2.580 85 H HA 0.217 4.771 4.556 -0.003 0.000 0.322 85 H C -1.819 173.523 175.328 0.024 0.000 1.082 85 H CA -1.780 54.294 56.048 0.043 0.000 1.383 85 H CB 1.732 31.508 29.762 0.023 0.000 1.450 85 H HN 0.260 nan 8.280 nan 0.000 0.505 86 P HA -0.233 nan 4.420 nan 0.000 0.219 86 P C 0.895 178.302 177.300 0.177 0.000 1.153 86 P CA 2.109 65.242 63.100 0.055 0.000 0.865 86 P CB 0.191 31.836 31.700 -0.093 0.000 0.788 87 V N -5.794 114.351 119.914 0.385 0.000 2.982 87 V HA 0.630 4.749 4.120 -0.003 0.000 0.368 87 V C 0.470 176.585 176.094 0.034 0.000 1.350 87 V CA -0.728 61.656 62.300 0.139 0.000 1.251 87 V CB -0.759 31.114 31.823 0.083 0.000 1.284 87 V HN -0.029 nan 8.190 nan 0.000 0.533 88 A N 0.812 123.682 122.820 0.083 0.000 2.462 88 A HA 0.699 5.017 4.320 -0.003 0.000 0.243 88 A C 1.266 178.844 177.584 -0.009 0.000 1.076 88 A CA 0.965 53.003 52.037 0.001 0.000 0.773 88 A CB -0.397 18.633 19.000 0.050 0.000 1.010 88 A HN 2.197 nan 8.150 nan 0.000 0.493 89 G N 1.435 110.206 108.800 -0.049 0.000 2.512 89 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.240 89 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.240 89 G C 0.289 175.134 174.900 -0.093 0.000 1.246 89 G CA 0.167 45.209 45.100 -0.097 0.000 0.919 89 G HN 0.890 nan 8.290 nan 0.000 0.577 90 R N 0.081 120.667 120.500 0.144 0.000 2.572 90 R HA 0.341 4.679 4.340 -0.003 0.000 0.370 90 R C 0.696 176.976 176.300 -0.034 0.000 1.005 90 R CA 1.140 57.189 56.100 -0.085 0.000 1.146 90 R CB -0.050 30.088 30.300 -0.270 0.000 1.390 90 R HN 0.911 nan 8.270 nan 0.000 0.553 91 M N -2.207 117.423 119.600 0.050 0.000 2.643 91 M HA 0.531 5.010 4.480 -0.003 0.000 0.276 91 M C -2.999 173.308 176.300 0.012 0.000 1.200 91 M CA -2.046 53.235 55.300 -0.032 0.000 0.863 91 M CB 2.220 34.749 32.600 -0.119 0.000 1.711 91 M HN -0.331 nan 8.290 nan 0.000 0.492 92 P HA 0.287 nan 4.420 nan 0.000 0.267 92 P C 0.772 178.083 177.300 0.018 0.000 1.209 92 P CA 1.480 64.584 63.100 0.007 0.000 0.763 92 P CB 0.610 32.304 31.700 -0.010 0.000 0.816 93 G N 1.808 110.634 108.800 0.043 0.000 2.148 93 G HA2 -0.358 3.601 3.960 -0.003 0.000 0.254 93 G HA3 -0.358 3.601 3.960 -0.003 0.000 0.254 93 G C 0.991 175.948 174.900 0.096 0.000 0.981 93 G CA 0.595 45.724 45.100 0.049 0.000 0.670 93 G HN 0.711 nan 8.290 nan 0.000 0.528 94 H N -0.815 118.261 119.070 0.010 0.000 2.352 94 H HA -0.051 4.503 4.556 -0.003 0.000 0.299 94 H C 2.721 178.066 175.328 0.028 0.000 1.097 94 H CA 1.714 57.775 56.048 0.021 0.000 1.311 94 H CB 0.083 29.860 29.762 0.026 0.000 1.377 94 H HN 0.416 nan 8.280 nan 0.000 0.504 95 M N 0.186 119.883 119.600 0.163 0.000 2.288 95 M HA -0.083 4.395 4.480 -0.003 0.000 0.266 95 M C 1.796 178.129 176.300 0.054 0.000 1.072 95 M CA 1.061 56.403 55.300 0.070 0.000 1.132 95 M CB -1.084 31.540 32.600 0.041 0.000 1.386 95 M HN 0.313 nan 8.290 nan 0.000 0.432 96 N N 0.188 118.924 118.700 0.060 0.000 2.069 96 N HA -0.152 4.586 4.740 -0.003 0.000 0.191 96 N C 1.809 177.345 175.510 0.043 0.000 1.031 96 N CA 1.425 54.501 53.050 0.044 0.000 0.852 96 N CB -0.160 38.355 38.487 0.047 0.000 1.018 96 N HN 0.136 nan 8.380 nan 0.000 0.423 97 V N 0.965 120.912 119.914 0.055 0.000 2.358 97 V HA -0.141 3.978 4.120 -0.003 0.000 0.246 97 V C 1.777 177.882 176.094 0.018 0.000 1.047 97 V CA 1.423 63.745 62.300 0.037 0.000 1.035 97 V CB -0.327 31.517 31.823 0.034 0.000 0.658 97 V HN 0.289 nan 8.190 nan 0.000 0.452 98 L N -0.780 120.467 121.223 0.041 0.000 2.027 98 L HA -0.170 4.168 4.340 -0.003 0.000 0.206 98 L C 2.522 179.342 176.870 -0.084 0.000 1.074 98 L CA 1.759 56.602 54.840 0.006 0.000 0.745 98 L CB -0.660 41.427 42.059 0.048 0.000 0.898 98 L HN 0.314 nan 8.230 nan 0.000 0.433 99 L N -0.088 121.077 121.223 -0.097 0.000 2.042 99 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 99 L C 2.882 179.632 176.870 -0.200 0.000 1.076 99 L CA 1.239 55.965 54.840 -0.191 0.000 0.749 99 L CB -0.720 41.190 42.059 -0.250 0.000 0.893 99 L HN 0.263 nan 8.230 nan 0.000 0.432 100 A N -0.510 122.226 122.820 -0.140 0.000 1.972 100 A HA -0.246 4.073 4.320 -0.003 0.000 0.219 100 A C 2.276 179.775 177.584 -0.141 0.000 1.169 100 A CA 1.703 53.644 52.037 -0.160 0.000 0.635 100 A CB -0.462 18.481 19.000 -0.095 0.000 0.810 100 A HN 0.489 nan 8.150 nan 0.000 0.446 101 E N -0.203 119.931 120.200 -0.109 0.000 2.150 101 E HA -0.050 4.298 4.350 -0.003 0.000 0.193 101 E C 1.682 178.214 176.600 -0.114 0.000 0.985 101 E CA 0.823 57.182 56.400 -0.068 0.000 0.814 101 E CB -0.137 29.554 29.700 -0.015 0.000 0.752 101 E HN 0.536 nan 8.360 nan 0.000 0.466 102 A N 0.702 123.350 122.820 -0.287 0.000 2.275 102 A HA 0.051 4.369 4.320 -0.003 0.000 0.212 102 A C 0.303 177.779 177.584 -0.180 0.000 1.201 102 A CA 0.224 52.019 52.037 -0.404 0.000 0.843 102 A CB 0.035 18.651 19.000 -0.639 0.000 0.873 102 A HN 0.385 nan 8.150 nan 0.000 0.492 103 N N -1.235 117.366 118.700 -0.164 0.000 2.818 103 N HA -0.133 4.606 4.740 -0.003 0.000 0.250 103 N C 0.025 175.437 175.510 -0.162 0.000 1.108 103 N CA 0.933 53.893 53.050 -0.150 0.000 0.745 103 N CB -2.044 36.391 38.487 -0.086 0.000 1.104 103 N HN 0.607 nan 8.380 nan 0.000 0.557 104 V N 1.350 121.136 119.914 -0.213 0.000 2.479 104 V HA 0.246 4.364 4.120 -0.003 0.000 0.281 104 V C -1.647 174.312 176.094 -0.225 0.000 1.031 104 V CA -0.978 61.189 62.300 -0.222 0.000 1.038 104 V CB 0.336 31.890 31.823 -0.447 0.000 0.981 104 V HN -0.027 nan 8.190 nan 0.000 0.478 105 P HA -0.019 nan 4.420 nan 0.000 0.260 105 P C 0.002 177.263 177.300 -0.065 0.000 1.172 105 P CA 0.384 63.422 63.100 -0.103 0.000 0.760 105 P CB 0.168 31.852 31.700 -0.027 0.000 0.773 106 Y N 2.671 122.893 120.300 -0.131 0.000 2.151 106 Y HA -0.246 4.304 4.550 -0.001 0.000 0.284 106 Y C 1.693 177.455 175.900 -0.229 0.000 1.166 106 Y CA 2.056 60.055 58.100 -0.168 0.000 1.163 106 Y CB -1.403 36.985 38.460 -0.120 0.000 0.974 106 Y HN 0.494 nan 8.280 nan 0.000 0.511 107 D N -1.048 119.354 120.400 0.003 0.000 2.379 107 D HA -0.083 4.556 4.640 -0.003 0.000 0.243 107 D C 0.993 177.186 176.300 -0.179 0.000 1.088 107 D CA 0.759 54.706 54.000 -0.089 0.000 0.925 107 D CB -0.351 40.469 40.800 0.032 0.000 0.888 107 D HN 0.443 nan 8.370 nan 0.000 0.529 108 E N -0.304 119.772 120.200 -0.207 0.000 2.514 108 E HA 0.108 4.456 4.350 -0.003 0.000 0.215 108 E C -0.307 176.173 176.600 -0.200 0.000 0.946 108 E CA -0.090 56.285 56.400 -0.042 0.000 1.038 108 E CB 1.244 31.069 29.700 0.208 0.000 1.069 108 E HN 0.152 nan 8.360 nan 0.000 0.503 109 V N 2.166 121.797 119.914 -0.472 0.000 2.407 109 V HA 0.304 4.423 4.120 -0.003 0.000 0.278 109 V C -0.599 175.077 176.094 -0.696 0.000 1.037 109 V CA -0.198 61.892 62.300 -0.351 0.000 0.900 109 V CB 0.169 31.872 31.823 -0.200 0.000 0.983 109 V HN 0.005 nan 8.190 nan 0.000 0.459 110 F N 2.010 122.018 119.950 0.097 0.000 2.563 110 F HA 0.520 5.046 4.527 -0.002 0.000 0.316 110 F C 0.426 176.256 175.800 0.051 0.000 1.076 110 F CA -1.093 56.940 58.000 0.055 0.000 0.921 110 F CB 1.635 40.664 39.000 0.048 0.000 1.209 110 F HN 0.577 nan 8.300 nan 0.000 0.462 111 E N 2.632 122.959 120.200 0.211 0.000 2.331 111 E HA 0.255 4.603 4.350 -0.003 0.000 0.272 111 E C 1.130 177.793 176.600 0.105 0.000 1.036 111 E CA -0.569 55.897 56.400 0.109 0.000 0.864 111 E CB 1.661 31.391 29.700 0.050 0.000 1.035 111 E HN 0.849 nan 8.360 nan 0.000 0.408 112 L N 1.922 123.174 121.223 0.050 0.000 2.149 112 L HA -0.387 3.952 4.340 -0.003 0.000 0.223 112 L C 1.918 178.808 176.870 0.034 0.000 1.089 112 L CA 2.123 56.977 54.840 0.024 0.000 0.800 112 L CB -0.165 41.803 42.059 -0.151 0.000 0.897 112 L HN 0.694 nan 8.230 nan 0.000 0.443 113 E N -0.206 120.000 120.200 0.009 0.000 2.033 113 E HA -0.220 4.129 4.350 -0.003 0.000 0.189 113 E C 1.454 178.070 176.600 0.026 0.000 0.979 113 E CA 1.200 57.605 56.400 0.010 0.000 0.802 113 E CB -0.230 29.465 29.700 -0.009 0.000 0.763 113 E HN 0.741 nan 8.360 nan 0.000 0.449 114 E N 0.730 120.955 120.200 0.041 0.000 2.352 114 E HA 0.035 4.384 4.350 -0.003 0.000 0.197 114 E C 1.171 177.754 176.600 -0.029 0.000 1.224 114 E CA 0.235 56.648 56.400 0.021 0.000 1.118 114 E CB -0.057 29.680 29.700 0.062 0.000 1.198 114 E HN 0.288 nan 8.360 nan 0.000 0.454 115 I N -1.118 119.456 120.570 0.007 0.000 5.167 115 I HA -0.029 4.139 4.170 -0.003 0.000 0.380 115 I C 0.818 176.993 176.117 0.097 0.000 1.141 115 I CA -0.122 61.164 61.300 -0.023 0.000 1.534 115 I CB 0.456 38.462 38.000 0.009 0.000 2.035 115 I HN -0.027 nan 8.210 nan 0.000 0.670 116 N N 1.293 120.091 118.700 0.163 0.000 2.417 116 N HA -0.150 4.589 4.740 -0.003 0.000 0.187 116 N C 1.715 177.366 175.510 0.234 0.000 1.027 116 N CA 1.879 55.082 53.050 0.255 0.000 0.891 116 N CB -0.034 38.517 38.487 0.108 0.000 0.956 116 N HN 0.547 nan 8.380 nan 0.000 0.442 117 S N -2.510 113.259 115.700 0.116 0.000 2.558 117 S HA 0.150 4.619 4.470 -0.003 0.000 0.217 117 S C 1.668 176.304 174.600 0.058 0.000 0.975 117 S CA 0.069 58.313 58.200 0.073 0.000 0.912 117 S CB 0.194 63.406 63.200 0.020 0.000 0.776 117 S HN 0.042 nan 8.310 nan 0.000 0.526 118 S N 0.868 116.588 115.700 0.033 0.000 2.528 118 S HA 0.318 4.786 4.470 -0.003 0.000 0.219 118 S C 0.894 175.449 174.600 -0.076 0.000 0.985 118 S CA -0.089 58.069 58.200 -0.070 0.000 0.914 118 S CB -0.407 62.679 63.200 -0.190 0.000 0.776 118 S HN 0.532 nan 8.310 nan 0.000 0.526 119 F N 2.554 122.497 119.950 -0.012 0.000 2.186 119 F HA -0.120 4.405 4.527 -0.002 0.000 0.299 119 F C 2.493 178.295 175.800 0.003 0.000 1.090 119 F CA 1.060 59.062 58.000 0.002 0.000 1.307 119 F CB -0.578 38.429 39.000 0.012 0.000 1.019 119 F HN 0.201 nan 8.300 nan 0.000 0.489 120 Q N -0.639 119.270 119.800 0.182 0.000 2.112 120 Q HA -0.203 4.136 4.340 -0.003 0.000 0.206 120 Q C 1.515 177.550 176.000 0.058 0.000 0.987 120 Q CA 1.964 57.827 55.803 0.100 0.000 0.858 120 Q CB -0.683 28.095 28.738 0.067 0.000 0.905 120 Q HN 0.409 nan 8.270 nan 0.000 0.420 121 T N -2.443 112.128 114.554 0.029 0.000 3.240 121 T HA 0.663 5.011 4.350 -0.003 0.000 0.248 121 T C -0.305 174.385 174.700 -0.017 0.000 0.929 121 T CA -0.244 61.858 62.100 0.003 0.000 0.939 121 T CB 0.359 69.219 68.868 -0.013 0.000 1.114 121 T HN 0.227 nan 8.240 nan 0.000 0.558 122 A N 0.259 123.078 122.820 -0.002 0.000 2.371 122 A HA 0.650 4.968 4.320 -0.003 0.000 0.311 122 A C 0.171 177.764 177.584 0.014 0.000 1.068 122 A CA -0.816 51.206 52.037 -0.026 0.000 0.744 122 A CB 1.311 20.257 19.000 -0.091 0.000 1.239 122 A HN 0.325 nan 8.150 nan 0.000 0.435 123 D N 0.150 120.553 120.400 0.005 0.000 2.103 123 D HA 0.135 4.773 4.640 -0.003 0.000 0.199 123 D C 0.281 176.610 176.300 0.048 0.000 0.978 123 D CA 1.824 55.839 54.000 0.024 0.000 0.829 123 D CB 0.110 40.917 40.800 0.012 0.000 0.981 123 D HN 0.318 nan 8.370 nan 0.000 0.464 124 V N -0.228 119.712 119.914 0.043 0.000 2.841 124 V HA 0.694 4.813 4.120 -0.003 0.000 0.310 124 V C -0.899 175.254 176.094 0.098 0.000 1.090 124 V CA -1.295 61.055 62.300 0.083 0.000 0.930 124 V CB 2.052 33.921 31.823 0.077 0.000 1.014 124 V HN 0.063 nan 8.190 nan 0.000 0.425 125 A N 3.399 126.323 122.820 0.173 0.000 2.399 125 A HA 0.651 4.969 4.320 -0.003 0.000 0.327 125 A C -0.788 176.929 177.584 0.222 0.000 1.367 125 A CA -0.342 51.824 52.037 0.215 0.000 0.842 125 A CB -0.019 19.197 19.000 0.360 0.000 1.142 125 A HN 0.764 nan 8.150 nan 0.000 0.495 126 F N 4.261 124.223 119.950 0.020 0.000 2.600 126 F HA 0.272 4.797 4.527 -0.003 0.000 0.345 126 F C 0.225 176.010 175.800 -0.025 0.000 1.271 126 F CA -0.480 57.519 58.000 -0.001 0.000 1.138 126 F CB 0.383 39.365 39.000 -0.029 0.000 1.449 126 F HN 0.236 nan 8.300 nan 0.000 0.645 127 V N 8.744 128.459 119.914 -0.331 0.000 2.229 127 V HA -0.004 4.114 4.120 -0.003 0.000 0.245 127 V C 0.698 176.411 176.094 -0.636 0.000 1.243 127 V CA -0.111 61.905 62.300 -0.473 0.000 1.176 127 V CB -0.383 31.015 31.823 -0.709 0.000 1.323 127 V HN 0.590 nan 8.190 nan 0.000 0.499 128 I N 4.213 124.366 120.570 -0.695 0.000 2.260 128 I HA 0.527 4.696 4.170 -0.003 0.000 0.297 128 I C 1.186 177.129 176.117 -0.291 0.000 1.143 128 I CA 0.911 61.855 61.300 -0.593 0.000 1.271 128 I CB -0.303 37.356 38.000 -0.569 0.000 1.461 128 I HN 0.705 nan 8.210 nan 0.000 0.530 129 G N 4.341 112.999 108.800 -0.237 0.000 2.213 129 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.236 129 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.236 129 G C 0.389 175.216 174.900 -0.122 0.000 0.991 129 G CA -0.007 45.005 45.100 -0.145 0.000 0.629 129 G HN 1.006 nan 8.290 nan 0.000 0.517 130 A N -0.430 122.267 122.820 -0.204 0.000 2.272 130 A HA 0.819 5.138 4.320 -0.003 0.000 0.275 130 A C 0.803 178.277 177.584 -0.183 0.000 1.096 130 A CA 1.043 52.963 52.037 -0.194 0.000 0.822 130 A CB 1.004 19.855 19.000 -0.248 0.000 1.088 130 A HN 0.939 nan 8.150 nan 0.000 0.495 131 N N -1.786 116.844 118.700 -0.116 0.000 2.648 131 N HA -0.073 4.665 4.740 -0.003 0.000 0.373 131 N C 0.475 175.946 175.510 -0.065 0.000 0.821 131 N CA 0.504 53.543 53.050 -0.018 0.000 1.805 131 N CB -0.709 37.857 38.487 0.132 0.000 0.793 131 N HN 0.387 nan 8.380 nan 0.000 1.770 132 D N 1.183 121.564 120.400 -0.032 0.000 2.228 132 D HA -0.072 4.566 4.640 -0.003 0.000 0.203 132 D C 1.734 177.960 176.300 -0.123 0.000 0.988 132 D CA 0.798 54.768 54.000 -0.050 0.000 0.864 132 D CB -0.043 40.761 40.800 0.006 0.000 0.928 132 D HN 0.168 nan 8.370 nan 0.000 0.469 133 V N 0.564 120.362 119.914 -0.193 0.000 2.759 133 V HA -0.166 3.952 4.120 -0.003 0.000 0.256 133 V C 2.151 178.129 176.094 -0.193 0.000 1.080 133 V CA 2.154 64.251 62.300 -0.338 0.000 1.101 133 V CB -0.255 31.335 31.823 -0.387 0.000 0.698 133 V HN 0.405 nan 8.190 nan 0.000 0.477 134 T N -3.580 110.889 114.554 -0.141 0.000 2.971 134 T HA 0.105 4.453 4.350 -0.003 0.000 0.252 134 T C 0.937 175.588 174.700 -0.082 0.000 1.022 134 T CA -0.235 61.799 62.100 -0.109 0.000 0.980 134 T CB -0.325 68.477 68.868 -0.111 0.000 1.044 134 T HN 0.312 nan 8.240 nan 0.000 0.501 135 N N 3.686 122.332 118.700 -0.091 0.000 2.315 135 N HA 0.015 4.754 4.740 -0.003 0.000 0.270 135 N C -2.057 173.409 175.510 -0.074 0.000 1.329 135 N CA -0.982 52.005 53.050 -0.105 0.000 0.860 135 N CB 1.270 39.696 38.487 -0.101 0.000 1.095 135 N HN 0.112 nan 8.380 nan 0.000 0.487 136 P HA 0.052 nan 4.420 nan 0.000 0.237 136 P C 0.511 177.795 177.300 -0.027 0.000 1.178 136 P CA 0.452 63.520 63.100 -0.054 0.000 0.766 136 P CB 0.168 31.826 31.700 -0.070 0.000 0.876 137 A N 0.118 122.916 122.820 -0.036 0.000 2.225 137 A HA -0.009 4.310 4.320 -0.003 0.000 0.215 137 A C 2.092 179.714 177.584 0.065 0.000 1.164 137 A CA 1.522 53.549 52.037 -0.017 0.000 0.710 137 A CB -1.160 17.818 19.000 -0.036 0.000 0.780 137 A HN 0.220 nan 8.150 nan 0.000 0.473 138 A N 0.044 122.915 122.820 0.085 0.000 1.898 138 A HA -0.047 4.272 4.320 -0.003 0.000 0.214 138 A C 2.069 179.788 177.584 0.226 0.000 1.183 138 A CA 1.486 53.619 52.037 0.160 0.000 0.622 138 A CB -0.207 18.837 19.000 0.074 0.000 0.824 138 A HN 0.495 nan 8.150 nan 0.000 0.444 139 K N -1.043 119.436 120.400 0.132 0.000 2.314 139 K HA 0.068 4.387 4.320 -0.003 0.000 0.198 139 K C 1.094 177.788 176.600 0.157 0.000 1.045 139 K CA 1.146 57.510 56.287 0.128 0.000 0.988 139 K CB 0.107 32.636 32.500 0.048 0.000 0.783 139 K HN 0.460 nan 8.250 nan 0.000 0.484 140 T N 0.802 115.408 114.554 0.088 0.000 2.507 140 T HA -0.009 4.339 4.350 -0.003 0.000 0.180 140 T C -0.202 174.414 174.700 -0.140 0.000 0.681 140 T CA -0.413 61.687 62.100 -0.000 0.000 1.959 140 T CB -0.245 68.604 68.868 -0.031 0.000 2.896 140 T HN 0.080 nan 8.240 nan 0.000 0.391 141 D N 3.785 124.085 120.400 -0.167 0.000 3.797 141 D HA -0.050 4.588 4.640 -0.003 0.000 0.274 141 D C -1.709 174.274 176.300 -0.529 0.000 1.541 141 D CA -0.132 53.717 54.000 -0.252 0.000 1.311 141 D CB -0.030 40.681 40.800 -0.147 0.000 1.237 141 D HN 0.346 nan 8.370 nan 0.000 0.657 142 P HA -0.108 nan 4.420 nan 0.000 0.261 142 P C 0.659 177.603 177.300 -0.593 0.000 1.288 142 P CA 0.545 62.747 63.100 -1.496 0.000 0.751 142 P CB 0.073 31.277 31.700 -0.827 0.000 1.103 143 S N -3.274 112.209 115.700 -0.362 0.000 2.520 143 S HA 0.096 4.564 4.470 -0.003 0.000 0.219 143 S C 1.071 175.617 174.600 -0.089 0.000 1.028 143 S CA -0.268 57.838 58.200 -0.156 0.000 0.921 143 S CB -0.347 62.784 63.200 -0.116 0.000 0.844 143 S HN 0.151 nan 8.310 nan 0.000 0.495 144 S N 2.356 117.993 115.700 -0.105 0.000 2.600 144 S HA 0.367 4.835 4.470 -0.003 0.000 0.265 144 S C -1.886 172.747 174.600 0.056 0.000 1.325 144 S CA -1.004 57.187 58.200 -0.016 0.000 1.002 144 S CB 0.700 63.894 63.200 -0.011 0.000 0.921 144 S HN 0.077 nan 8.310 nan 0.000 0.554 145 P HA 0.225 nan 4.420 nan 0.000 0.226 145 P C 0.880 178.236 177.300 0.094 0.000 1.161 145 P CA 0.371 63.511 63.100 0.067 0.000 0.804 145 P CB 0.086 31.808 31.700 0.037 0.000 0.829 146 I N -1.340 119.287 120.570 0.095 0.000 3.812 146 I HA 0.086 4.255 4.170 -0.003 0.000 0.319 146 I C -0.223 175.984 176.117 0.150 0.000 1.353 146 I CA -0.649 60.709 61.300 0.097 0.000 1.170 146 I CB -0.230 37.808 38.000 0.063 0.000 1.057 146 I HN -0.145 nan 8.210 nan 0.000 0.411 147 Y N 1.290 121.595 120.300 0.008 0.000 2.425 147 Y HA 0.393 4.941 4.550 -0.003 0.000 0.331 147 Y C 1.280 177.185 175.900 0.009 0.000 1.157 147 Y CA 0.397 58.499 58.100 0.004 0.000 1.372 147 Y CB 0.755 39.216 38.460 0.002 0.000 1.253 147 Y HN 0.387 nan 8.280 nan 0.000 0.536 148 G N 4.453 113.037 108.800 -0.361 0.000 2.299 148 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.237 148 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.237 148 G C 0.485 175.297 174.900 -0.146 0.000 1.027 148 G CA 0.162 45.012 45.100 -0.418 0.000 0.619 148 G HN 0.781 nan 8.290 nan 0.000 0.513 149 M N 4.251 123.825 119.600 -0.043 0.000 2.307 149 M HA 0.375 4.854 4.480 -0.003 0.000 0.346 149 M C -1.378 174.952 176.300 0.049 0.000 1.552 149 M CA -1.363 53.948 55.300 0.018 0.000 1.116 149 M CB 0.491 33.126 32.600 0.058 0.000 1.889 149 M HN 0.183 nan 8.290 nan 0.000 0.460 150 P HA 0.082 nan 4.420 nan 0.000 0.267 150 P C -1.061 176.321 177.300 0.137 0.000 1.201 150 P CA 0.291 63.407 63.100 0.027 0.000 0.775 150 P CB 0.298 31.974 31.700 -0.041 0.000 0.854 151 I N -2.207 118.414 120.570 0.086 0.000 3.095 151 I HA 0.455 4.623 4.170 -0.003 0.000 0.310 151 I C -0.690 175.448 176.117 0.034 0.000 1.196 151 I CA -1.837 59.551 61.300 0.146 0.000 0.985 151 I CB 1.636 39.663 38.000 0.045 0.000 1.250 151 I HN 0.064 nan 8.210 nan 0.000 0.446 152 L N 1.799 123.036 121.223 0.024 0.000 2.417 152 L HA 0.251 4.589 4.340 -0.003 0.000 0.268 152 L C -0.174 176.407 176.870 -0.482 0.000 1.158 152 L CA -0.118 54.613 54.840 -0.183 0.000 0.819 152 L CB 0.191 42.188 42.059 -0.103 0.000 1.112 152 L HN 0.508 nan 8.230 nan 0.000 0.458 153 D N 1.708 121.629 120.400 -0.799 0.000 2.741 153 D HA 0.060 4.699 4.640 -0.003 0.000 0.233 153 D C 1.273 176.915 176.300 -1.096 0.000 1.160 153 D CA 0.040 53.635 54.000 -0.675 0.000 1.003 153 D CB 0.672 41.297 40.800 -0.292 0.000 1.064 153 D HN 0.400 nan 8.370 nan 0.000 0.503 154 V N -0.621 118.767 119.914 -0.877 0.000 2.667 154 V HA -0.189 3.929 4.120 -0.003 0.000 0.252 154 V C 2.023 178.084 176.094 -0.054 0.000 1.065 154 V CA 1.318 63.375 62.300 -0.405 0.000 1.083 154 V CB -0.584 31.171 31.823 -0.113 0.000 0.692 154 V HN 0.343 nan 8.190 nan 0.000 0.468 155 E N 1.265 121.412 120.200 -0.088 0.000 2.150 155 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 155 E C 1.885 178.494 176.600 0.015 0.000 0.985 155 E CA 1.212 57.604 56.400 -0.014 0.000 0.814 155 E CB -0.432 29.244 29.700 -0.041 0.000 0.752 155 E HN 0.601 nan 8.360 nan 0.000 0.466 156 K N 0.818 121.219 120.400 0.002 0.000 2.591 156 K HA 0.181 4.499 4.320 -0.003 0.000 0.197 156 K C -0.135 176.545 176.600 0.134 0.000 1.026 156 K CA 0.092 56.413 56.287 0.056 0.000 1.127 156 K CB 0.373 32.904 32.500 0.052 0.000 0.871 156 K HN 0.189 nan 8.250 nan 0.000 0.507 157 A N -0.661 122.258 122.820 0.164 0.000 2.320 157 A HA 0.551 4.869 4.320 -0.003 0.000 0.334 157 A C 1.263 178.921 177.584 0.123 0.000 1.147 157 A CA -0.356 51.798 52.037 0.195 0.000 0.820 157 A CB 0.982 20.172 19.000 0.318 0.000 1.218 157 A HN 0.249 nan 8.150 nan 0.000 0.482 158 G N 0.100 108.957 108.800 0.096 0.000 2.672 158 G HA2 0.021 3.980 3.960 -0.003 0.000 0.218 158 G HA3 0.021 3.980 3.960 -0.003 0.000 0.218 158 G C 0.779 175.727 174.900 0.079 0.000 1.238 158 G CA 1.855 46.997 45.100 0.071 0.000 0.791 158 G HN 1.314 nan 8.290 nan 0.000 0.606 159 T N -0.922 113.688 114.554 0.094 0.000 2.921 159 T HA 0.489 4.838 4.350 -0.003 0.000 0.297 159 T C -0.605 174.182 174.700 0.145 0.000 1.013 159 T CA -0.793 61.370 62.100 0.105 0.000 0.990 159 T CB 1.584 70.505 68.868 0.089 0.000 1.023 159 T HN 0.184 nan 8.240 nan 0.000 0.447 160 V N 5.418 125.432 119.914 0.166 0.000 2.732 160 V HA 0.532 4.650 4.120 -0.003 0.000 0.297 160 V C -0.081 176.169 176.094 0.259 0.000 1.060 160 V CA -0.698 61.746 62.300 0.239 0.000 1.038 160 V CB 1.301 33.300 31.823 0.294 0.000 1.003 160 V HN 0.731 nan 8.190 nan 0.000 0.481 161 L N 4.606 126.007 121.223 0.296 0.000 2.551 161 L HA 0.502 4.840 4.340 -0.003 0.000 0.248 161 L C -0.425 176.568 176.870 0.206 0.000 1.509 161 L CA -0.140 54.870 54.840 0.283 0.000 0.842 161 L CB 0.111 42.398 42.059 0.380 0.000 1.087 161 L HN 0.420 nan 8.230 nan 0.000 0.512 162 F N 1.584 121.530 119.950 -0.006 0.000 2.586 162 F HA 0.227 4.753 4.527 -0.002 0.000 0.344 162 F C 0.824 176.556 175.800 -0.114 0.000 1.188 162 F CA 0.619 58.592 58.000 -0.045 0.000 1.359 162 F CB 0.376 39.408 39.000 0.053 0.000 1.129 162 F HN 0.055 nan 8.300 nan 0.000 0.609 163 I N 2.291 122.861 120.570 -0.001 0.000 2.644 163 I HA 0.380 4.549 4.170 -0.003 0.000 0.291 163 I C -1.268 174.862 176.117 0.021 0.000 1.180 163 I CA -0.893 60.383 61.300 -0.039 0.000 1.040 163 I CB 2.327 40.250 38.000 -0.129 0.000 1.255 163 I HN 0.594 nan 8.210 nan 0.000 0.422 164 K N 4.280 124.720 120.400 0.068 0.000 2.636 164 K HA 0.384 4.702 4.320 -0.003 0.000 0.268 164 K C -0.610 176.128 176.600 0.230 0.000 0.958 164 K CA -0.975 55.392 56.287 0.134 0.000 0.875 164 K CB 1.246 33.860 32.500 0.190 0.000 1.382 164 K HN 0.430 nan 8.250 nan 0.000 0.405 165 R N 0.477 121.071 120.500 0.155 0.000 2.211 165 R HA -0.108 4.231 4.340 -0.003 0.000 0.240 165 R C 0.764 177.137 176.300 0.121 0.000 1.144 165 R CA 2.055 58.234 56.100 0.132 0.000 0.992 165 R CB -0.326 30.010 30.300 0.060 0.000 0.869 165 R HN 0.828 nan 8.270 nan 0.000 0.462 166 S N -2.385 113.410 115.700 0.159 0.000 3.407 166 S HA 0.265 4.734 4.470 -0.003 0.000 0.315 166 S C 0.003 174.633 174.600 0.051 0.000 1.211 166 S CA -0.936 57.234 58.200 -0.051 0.000 1.148 166 S CB 0.717 63.864 63.200 -0.088 0.000 1.511 166 S HN -0.124 nan 8.310 nan 0.000 0.604 167 M N 1.276 120.826 119.600 -0.084 0.000 2.412 167 M HA 0.498 4.977 4.480 -0.003 0.000 0.315 167 M C 0.689 177.009 176.300 0.033 0.000 1.092 167 M CA -0.297 54.964 55.300 -0.064 0.000 0.974 167 M CB -0.346 32.185 32.600 -0.114 0.000 1.437 167 M HN 0.822 nan 8.290 nan 0.000 0.524 168 A N 1.234 124.094 122.820 0.067 0.000 2.409 168 A HA 0.403 4.722 4.320 -0.003 0.000 0.246 168 A C 0.946 178.652 177.584 0.204 0.000 1.099 168 A CA 0.017 52.119 52.037 0.108 0.000 0.789 168 A CB 0.190 19.242 19.000 0.088 0.000 1.053 168 A HN 0.511 nan 8.150 nan 0.000 0.503 169 S N -0.160 115.650 115.700 0.185 0.000 2.671 169 S HA 0.687 5.156 4.470 -0.003 0.000 0.272 169 S C 0.704 175.420 174.600 0.193 0.000 1.174 169 S CA -0.228 58.100 58.200 0.213 0.000 1.004 169 S CB 0.696 63.979 63.200 0.137 0.000 1.077 169 S HN 1.356 nan 8.310 nan 0.000 0.553 170 G N -1.098 107.805 108.800 0.171 0.000 2.782 170 G HA2 0.360 4.318 3.960 -0.003 0.000 0.201 170 G HA3 0.360 4.318 3.960 -0.003 0.000 0.201 170 G C 0.267 175.265 174.900 0.163 0.000 1.374 170 G CA -0.442 44.767 45.100 0.182 0.000 1.039 170 G HN 0.710 nan 8.290 nan 0.000 0.576 171 Y N 1.026 121.359 120.300 0.055 0.000 2.053 171 Y HA -0.194 4.354 4.550 -0.003 0.000 0.277 171 Y C 3.025 178.939 175.900 0.023 0.000 1.159 171 Y CA 2.847 60.960 58.100 0.022 0.000 1.125 171 Y CB -0.655 37.793 38.460 -0.020 0.000 0.969 171 Y HN 0.339 nan 8.280 nan 0.000 0.492 172 A N -0.141 122.718 122.820 0.066 0.000 1.997 172 A HA -0.027 4.292 4.320 -0.003 0.000 0.221 172 A C 1.875 179.427 177.584 -0.054 0.000 1.172 172 A CA 1.830 53.860 52.037 -0.012 0.000 0.645 172 A CB -1.672 17.363 19.000 0.059 0.000 0.813 172 A HN 1.320 nan 8.150 nan 0.000 0.454 173 G N -1.650 107.142 108.800 -0.013 0.000 2.341 173 G HA2 0.139 4.097 3.960 -0.003 0.000 0.278 173 G HA3 0.139 4.097 3.960 -0.003 0.000 0.278 173 G C -0.039 174.876 174.900 0.025 0.000 1.111 173 G CA 0.548 45.649 45.100 0.001 0.000 0.982 173 G HN 2.053 nan 8.290 nan 0.000 0.502 174 V N -3.190 116.753 119.914 0.048 0.000 2.777 174 V HA 0.792 4.910 4.120 -0.003 0.000 0.306 174 V C 0.003 176.139 176.094 0.069 0.000 1.112 174 V CA -1.006 61.322 62.300 0.047 0.000 0.917 174 V CB 1.875 33.711 31.823 0.020 0.000 1.018 174 V HN 0.615 nan 8.190 nan 0.000 0.426 175 E N 3.697 123.957 120.200 0.101 0.000 2.414 175 E HA 0.053 4.402 4.350 -0.003 0.000 0.263 175 E C -0.159 176.427 176.600 -0.025 0.000 1.000 175 E CA -0.121 56.375 56.400 0.159 0.000 0.914 175 E CB 0.565 30.411 29.700 0.244 0.000 0.948 175 E HN 0.832 nan 8.360 nan 0.000 0.444 176 N N 4.540 123.086 118.700 -0.256 0.000 2.437 176 N HA -0.026 4.712 4.740 -0.003 0.000 0.243 176 N C 0.294 175.463 175.510 -0.568 0.000 1.041 176 N CA 0.035 52.747 53.050 -0.563 0.000 0.940 176 N CB 0.846 38.678 38.487 -1.093 0.000 1.133 176 N HN 0.553 nan 8.380 nan 0.000 0.506 177 E N 3.008 122.958 120.200 -0.416 0.000 2.209 177 E HA -0.195 4.153 4.350 -0.003 0.000 0.196 177 E C 1.502 177.726 176.600 -0.627 0.000 0.993 177 E CA 0.492 56.540 56.400 -0.587 0.000 0.819 177 E CB 0.221 29.709 29.700 -0.354 0.000 0.745 177 E HN 0.647 nan 8.360 nan 0.000 0.477 178 L N 0.474 121.425 121.223 -0.453 0.000 2.261 178 L HA -0.193 4.145 4.340 -0.003 0.000 0.216 178 L C 2.067 178.664 176.870 -0.454 0.000 1.114 178 L CA 0.570 55.197 54.840 -0.355 0.000 0.777 178 L CB -0.208 41.724 42.059 -0.210 0.000 0.910 178 L HN 0.010 nan 8.230 nan 0.000 0.440 179 F N 0.773 120.347 119.950 -0.628 0.000 2.087 179 F HA -0.243 4.283 4.527 -0.003 0.000 0.299 179 F C 1.091 176.707 175.800 -0.307 0.000 1.100 179 F CA 0.973 58.617 58.000 -0.594 0.000 1.226 179 F CB -0.803 38.038 39.000 -0.264 0.000 0.983 179 F HN 0.107 nan 8.300 nan 0.000 0.479 180 F N 0.335 120.310 119.950 0.042 0.000 2.434 180 F HA 0.638 5.163 4.527 -0.003 0.000 0.367 180 F C -0.252 175.544 175.800 -0.007 0.000 1.093 180 F CA -1.316 56.687 58.000 0.004 0.000 1.085 180 F CB 0.629 39.644 39.000 0.025 0.000 1.322 180 F HN -0.032 nan 8.300 nan 0.000 0.452 181 R N 2.292 122.831 120.500 0.066 0.000 2.736 181 R HA 0.257 4.596 4.340 -0.003 0.000 0.250 181 R C 0.417 176.736 176.300 0.031 0.000 1.098 181 R CA -0.639 55.483 56.100 0.036 0.000 0.978 181 R CB 0.637 30.916 30.300 -0.035 0.000 1.263 181 R HN 0.517 nan 8.270 nan 0.000 0.460 182 N N 3.428 122.152 118.700 0.039 0.000 1.260 182 N HA -0.423 4.315 4.740 -0.003 0.000 0.106 182 N C -0.311 175.222 175.510 0.038 0.000 0.262 182 N CA 2.835 55.907 53.050 0.036 0.000 0.937 182 N CB -1.072 37.432 38.487 0.030 0.000 0.659 182 N HN 0.909 nan 8.380 nan 0.000 1.343 183 N N 0.183 118.906 118.700 0.038 0.000 2.451 183 N HA 0.178 4.916 4.740 -0.003 0.000 0.264 183 N C -0.822 174.725 175.510 0.062 0.000 1.167 183 N CA -0.100 52.982 53.050 0.053 0.000 0.898 183 N CB 0.467 38.990 38.487 0.061 0.000 1.176 183 N HN 0.318 nan 8.380 nan 0.000 0.507 184 T N 1.070 115.646 114.554 0.036 0.000 2.786 184 T HA 0.346 4.695 4.350 -0.003 0.000 0.283 184 T C -0.067 174.638 174.700 0.008 0.000 0.992 184 T CA -0.465 61.642 62.100 0.012 0.000 0.954 184 T CB 1.538 70.346 68.868 -0.100 0.000 0.934 184 T HN -0.010 nan 8.240 nan 0.000 0.440 185 M N 3.045 122.671 119.600 0.042 0.000 2.528 185 M HA 0.533 5.012 4.480 -0.003 0.000 0.318 185 M C -0.327 175.925 176.300 -0.080 0.000 1.195 185 M CA -0.642 54.664 55.300 0.009 0.000 1.000 185 M CB 1.599 34.236 32.600 0.061 0.000 1.615 185 M HN 0.359 nan 8.290 nan 0.000 0.469 186 M N 3.857 123.323 119.600 -0.223 0.000 2.236 186 M HA 0.228 4.706 4.480 -0.003 0.000 0.228 186 M C -0.911 174.985 176.300 -0.672 0.000 0.906 186 M CA -0.689 54.245 55.300 -0.611 0.000 0.761 186 M CB -0.059 31.974 32.600 -0.944 0.000 1.439 186 M HN 0.348 nan 8.290 nan 0.000 0.394 187 L N 2.576 123.610 121.223 -0.316 0.000 2.511 187 L HA 0.214 4.552 4.340 -0.003 0.000 0.239 187 L C -0.084 176.708 176.870 -0.129 0.000 1.400 187 L CA 0.262 55.017 54.840 -0.141 0.000 1.226 187 L CB -1.759 40.306 42.059 0.010 0.000 1.475 187 L HN 0.254 nan 8.230 nan 0.000 0.428 188 F N 0.931 120.900 119.950 0.033 0.000 2.628 188 F HA 0.372 4.898 4.527 -0.003 0.000 0.362 188 F C 1.436 177.247 175.800 0.018 0.000 1.148 188 F CA 0.903 58.911 58.000 0.014 0.000 1.352 188 F CB -0.062 38.933 39.000 -0.009 0.000 1.081 188 F HN 0.485 nan 8.300 nan 0.000 0.605 189 G N 1.536 110.470 108.800 0.222 0.000 2.359 189 G HA2 0.029 3.987 3.960 -0.003 0.000 0.303 189 G HA3 0.029 3.987 3.960 -0.003 0.000 0.303 189 G C -1.893 173.056 174.900 0.083 0.000 1.293 189 G CA -0.950 44.224 45.100 0.122 0.000 0.964 189 G HN 0.739 nan 8.290 nan 0.000 0.531 190 D N 0.461 120.894 120.400 0.055 0.000 2.304 190 D HA 0.495 5.133 4.640 -0.003 0.000 0.250 190 D C 1.573 177.894 176.300 0.034 0.000 1.107 190 D CA 0.402 54.422 54.000 0.034 0.000 0.885 190 D CB 1.678 42.493 40.800 0.025 0.000 1.192 190 D HN 0.755 nan 8.370 nan 0.000 0.436 191 A N 4.908 127.738 122.820 0.016 0.000 1.940 191 A HA -0.189 4.130 4.320 -0.003 0.000 0.219 191 A C 2.065 179.676 177.584 0.046 0.000 1.176 191 A CA 1.387 53.435 52.037 0.019 0.000 0.631 191 A CB -0.259 18.729 19.000 -0.020 0.000 0.814 191 A HN 0.721 nan 8.150 nan 0.000 0.446 192 K N -0.154 120.268 120.400 0.037 0.000 2.031 192 K HA -0.127 4.192 4.320 -0.003 0.000 0.205 192 K C 1.996 178.626 176.600 0.050 0.000 1.049 192 K CA 1.483 57.799 56.287 0.049 0.000 0.939 192 K CB -0.152 32.372 32.500 0.040 0.000 0.717 192 K HN 0.475 nan 8.250 nan 0.000 0.438 193 K N 0.298 120.722 120.400 0.040 0.000 1.973 193 K HA -0.094 4.225 4.320 -0.003 0.000 0.212 193 K C 2.192 178.819 176.600 0.045 0.000 1.047 193 K CA 1.478 57.787 56.287 0.036 0.000 0.937 193 K CB -0.188 32.331 32.500 0.031 0.000 0.721 193 K HN 0.089 nan 8.250 nan 0.000 0.440 194 M N 1.129 120.762 119.600 0.056 0.000 2.260 194 M HA -0.158 4.321 4.480 -0.003 0.000 0.261 194 M C 1.709 178.065 176.300 0.094 0.000 1.066 194 M CA 1.754 57.097 55.300 0.071 0.000 1.082 194 M CB -0.823 31.825 32.600 0.081 0.000 1.388 194 M HN 0.239 nan 8.290 nan 0.000 0.419 195 T N -1.430 113.189 114.554 0.109 0.000 3.035 195 T HA -0.059 4.290 4.350 -0.003 0.000 0.259 195 T C 1.651 176.390 174.700 0.064 0.000 1.078 195 T CA 0.795 62.974 62.100 0.133 0.000 1.132 195 T CB 0.112 69.083 68.868 0.172 0.000 0.900 195 T HN 0.399 nan 8.240 nan 0.000 0.480 196 E N 1.260 121.491 120.200 0.051 0.000 2.107 196 E HA -0.099 4.249 4.350 -0.003 0.000 0.191 196 E C 2.299 178.904 176.600 0.009 0.000 0.982 196 E CA 0.914 57.332 56.400 0.030 0.000 0.809 196 E CB 0.088 29.806 29.700 0.029 0.000 0.756 196 E HN 0.510 nan 8.360 nan 0.000 0.459 197 Q N 0.065 119.871 119.800 0.010 0.000 2.016 197 Q HA -0.110 4.228 4.340 -0.003 0.000 0.200 197 Q C 2.318 178.299 176.000 -0.033 0.000 0.978 197 Q CA 1.329 57.127 55.803 -0.009 0.000 0.833 197 Q CB -0.117 28.620 28.738 -0.001 0.000 0.895 197 Q HN 0.363 nan 8.270 nan 0.000 0.427 198 I N 0.628 121.181 120.570 -0.028 0.000 2.399 198 I HA -0.280 3.888 4.170 -0.003 0.000 0.254 198 I C 2.109 178.171 176.117 -0.092 0.000 1.146 198 I CA 0.811 62.068 61.300 -0.071 0.000 1.412 198 I CB -0.285 37.674 38.000 -0.068 0.000 1.076 198 I HN 0.062 nan 8.210 nan 0.000 0.432 199 V N 0.008 119.887 119.914 -0.059 0.000 2.283 199 V HA -0.269 3.849 4.120 -0.003 0.000 0.243 199 V C 2.400 178.461 176.094 -0.055 0.000 1.039 199 V CA 1.635 63.902 62.300 -0.056 0.000 1.016 199 V CB -0.680 31.129 31.823 -0.024 0.000 0.650 199 V HN 0.446 nan 8.190 nan 0.000 0.449 200 Q N 0.387 120.161 119.800 -0.044 0.000 1.967 200 Q HA -0.217 4.122 4.340 -0.003 0.000 0.210 200 Q C 1.586 177.548 176.000 -0.063 0.000 1.005 200 Q CA 2.134 57.911 55.803 -0.043 0.000 0.862 200 Q CB -0.390 28.328 28.738 -0.034 0.000 0.939 200 Q HN 0.616 nan 8.270 nan 0.000 0.417 201 A N 0.258 123.025 122.820 -0.088 0.000 3.004 201 A HA 0.081 4.399 4.320 -0.003 0.000 0.252 201 A C 0.784 178.275 177.584 -0.155 0.000 1.802 201 A CA 0.458 52.418 52.037 -0.130 0.000 1.424 201 A CB -0.557 18.337 19.000 -0.177 0.000 1.005 201 A HN 0.601 nan 8.150 nan 0.000 0.631 202 M N -0.697 118.841 119.600 -0.104 0.000 2.096 202 M HA 0.050 4.528 4.480 -0.003 0.000 0.422 202 M C -0.330 175.937 176.300 -0.055 0.000 0.886 202 M CA -0.216 55.029 55.300 -0.093 0.000 1.103 202 M CB 0.171 32.710 32.600 -0.102 0.000 2.239 202 M HN 0.555 nan 8.290 nan 0.000 0.758 203 N N 0.000 118.673 118.700 -0.045 0.000 1.763 203 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 203 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 203 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667