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 1shz_1_D DATA FIRST_RESID 45 DATA SEQUENCE AAREVKLLLL GAGESGKSTF LKQMRIIHGQ DFDQRAREEF RPTIYSNVIK DATA SEQUENCE GMRVLVDARE KLHIPWGDNK NQLHGDKLMA FDTRAPMAAQ GMVETRVFLQ DATA SEQUENCE YLPAIRALWE DSGIQNAYDR RREFQLGESV KYFLDNLDKL GVPDYIPSQQ DATA SEQUENCE DILLARRPTK GIHETHFTFK DLHFKMFDVG GQRSERKKWF ECFEGVTAII DATA SEQUENCE FCVALSDYDQ VLMEDRQTNR MHESMKLFDS ICNNKWFTDT SIILFLNKKD DATA SEQUENCE LFEEKIKKSP LTICYPEYAG SNTYEEAAAY IQCQFEDLNK RKDTKEIYTH DATA SEQUENCE FTCATDTKNV QFVFDAVTDV IIKNNLK 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 45 A HA 0.000 nan 4.320 nan 0.000 0.244 45 A C 0.000 177.575 177.584 -0.016 0.000 1.274 45 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 45 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 46 A N 0.283 123.086 122.820 -0.028 0.000 2.893 46 A HA 0.632 4.950 4.320 -0.003 0.000 0.333 46 A C -0.047 177.500 177.584 -0.062 0.000 1.152 46 A CA -0.379 51.638 52.037 -0.033 0.000 0.782 46 A CB -0.014 18.969 19.000 -0.029 0.000 1.108 46 A HN 0.626 nan 8.150 nan 0.000 0.469 47 R N 1.085 121.543 120.500 -0.070 0.000 2.694 47 R HA 0.144 4.482 4.340 -0.003 0.000 0.334 47 R C -0.786 175.412 176.300 -0.170 0.000 1.143 47 R CA 0.005 56.014 56.100 -0.152 0.000 1.073 47 R CB 0.509 30.681 30.300 -0.213 0.000 1.366 47 R HN 0.700 nan 8.270 nan 0.000 0.577 48 E N 1.014 121.151 120.200 -0.105 0.000 2.146 48 E HA 0.261 4.609 4.350 -0.003 0.000 0.282 48 E C -0.771 175.727 176.600 -0.170 0.000 0.989 48 E CA -0.531 55.808 56.400 -0.102 0.000 0.799 48 E CB 2.322 31.998 29.700 -0.040 0.000 1.088 48 E HN -0.132 nan 8.360 nan 0.000 0.397 49 V N 4.028 123.774 119.914 -0.280 0.000 2.376 49 V HA 0.181 4.299 4.120 -0.003 0.000 0.287 49 V C -0.147 175.883 176.094 -0.106 0.000 1.015 49 V CA -0.819 61.304 62.300 -0.295 0.000 0.834 49 V CB 1.296 32.693 31.823 -0.710 0.000 1.001 49 V HN 0.569 nan 8.190 nan 0.000 0.428 50 K N 4.692 125.114 120.400 0.037 0.000 2.262 50 K HA 0.559 4.877 4.320 -0.003 0.000 0.282 50 K C -1.191 175.536 176.600 0.212 0.000 1.066 50 K CA -0.526 55.874 56.287 0.188 0.000 0.901 50 K CB 0.990 33.596 32.500 0.177 0.000 1.089 50 K HN 0.503 nan 8.250 nan 0.000 0.476 51 L N 5.416 126.831 121.223 0.320 0.000 2.334 51 L HA 0.495 4.833 4.340 -0.003 0.000 0.276 51 L C -1.315 175.727 176.870 0.287 0.000 1.014 51 L CA -0.595 54.425 54.840 0.299 0.000 0.815 51 L CB 1.522 43.841 42.059 0.433 0.000 1.268 51 L HN 0.609 nan 8.230 nan 0.000 0.428 52 L N 5.365 126.667 121.223 0.132 0.000 2.362 52 L HA 0.505 4.843 4.340 -0.003 0.000 0.275 52 L C -1.124 175.720 176.870 -0.043 0.000 0.998 52 L CA -0.685 54.189 54.840 0.057 0.000 0.820 52 L CB 1.959 43.980 42.059 -0.063 0.000 1.270 52 L HN 0.499 nan 8.230 nan 0.000 0.415 53 L N 5.213 126.409 121.223 -0.045 0.000 2.265 53 L HA 0.577 4.915 4.340 -0.003 0.000 0.289 53 L C -0.501 176.222 176.870 -0.245 0.000 1.033 53 L CA -0.146 54.617 54.840 -0.128 0.000 0.814 53 L CB 1.163 43.210 42.059 -0.020 0.000 1.203 53 L HN 0.444 nan 8.230 nan 0.000 0.423 54 L N 2.429 123.460 121.223 -0.319 0.000 2.277 54 L HA 1.014 5.352 4.340 -0.003 0.000 0.254 54 L C 0.138 176.676 176.870 -0.554 0.000 1.044 54 L CA -0.920 53.650 54.840 -0.451 0.000 0.842 54 L CB 2.263 44.065 42.059 -0.429 0.000 1.422 54 L HN 0.663 nan 8.230 nan 0.000 0.422 55 G N -0.309 108.253 108.800 -0.397 0.000 2.347 55 G HA2 0.419 4.377 3.960 -0.003 0.000 0.321 55 G HA3 0.419 4.377 3.960 -0.003 0.000 0.321 55 G C -1.391 173.534 174.900 0.040 0.000 1.412 55 G CA -0.266 44.488 45.100 -0.577 0.000 0.990 55 G HN 0.841 nan 8.290 nan 0.000 0.637 56 A N -0.457 122.407 122.820 0.072 0.000 2.310 56 A HA 0.817 5.135 4.320 -0.003 0.000 0.260 56 A C 1.464 179.104 177.584 0.093 0.000 1.112 56 A CA 0.880 53.005 52.037 0.147 0.000 0.804 56 A CB -0.169 18.921 19.000 0.150 0.000 1.081 56 A HN 2.431 nan 8.150 nan 0.000 0.499 57 G N -1.484 107.372 108.800 0.095 0.000 2.630 57 G HA2 0.348 4.306 3.960 -0.003 0.000 0.236 57 G HA3 0.348 4.306 3.960 -0.003 0.000 0.236 57 G C 0.437 175.371 174.900 0.056 0.000 1.248 57 G CA 0.648 45.794 45.100 0.076 0.000 0.844 57 G HN 1.055 nan 8.290 nan 0.000 0.588 58 E N -0.593 119.640 120.200 0.055 0.000 2.805 58 E HA -0.280 4.068 4.350 -0.003 0.000 0.266 58 E C 1.661 178.281 176.600 0.033 0.000 1.092 58 E CA 0.771 57.199 56.400 0.047 0.000 0.781 58 E CB -0.913 28.813 29.700 0.044 0.000 1.379 58 E HN 0.444 nan 8.360 nan 0.000 0.433 59 S N -1.702 114.009 115.700 0.020 0.000 2.357 59 S HA 0.016 4.484 4.470 -0.003 0.000 0.221 59 S C 1.442 176.041 174.600 -0.001 0.000 1.031 59 S CA 2.241 60.434 58.200 -0.012 0.000 0.982 59 S CB 0.110 63.267 63.200 -0.071 0.000 0.853 59 S HN 0.801 nan 8.310 nan 0.000 0.458 60 G N -0.013 108.798 108.800 0.017 0.000 2.507 60 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.205 60 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.205 60 G C 0.674 175.619 174.900 0.075 0.000 0.996 60 G CA 0.275 45.402 45.100 0.045 0.000 0.776 60 G HN 0.407 nan 8.290 nan 0.000 0.532 61 K N 0.756 121.183 120.400 0.044 0.000 2.113 61 K HA -0.090 4.228 4.320 -0.003 0.000 0.208 61 K C 2.429 179.112 176.600 0.139 0.000 1.047 61 K CA 1.836 58.160 56.287 0.061 0.000 0.928 61 K CB -0.144 32.366 32.500 0.018 0.000 0.716 61 K HN 0.312 nan 8.250 nan 0.000 0.446 62 S N 0.067 115.841 115.700 0.124 0.000 2.406 62 S HA -0.050 4.418 4.470 -0.003 0.000 0.224 62 S C 1.947 176.613 174.600 0.110 0.000 1.030 62 S CA 1.127 59.405 58.200 0.130 0.000 0.958 62 S CB -0.098 63.175 63.200 0.122 0.000 0.811 62 S HN 0.319 nan 8.310 nan 0.000 0.489 63 T N 2.171 116.782 114.554 0.095 0.000 2.665 63 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 63 T C 1.433 176.166 174.700 0.054 0.000 1.035 63 T CA 1.560 63.691 62.100 0.052 0.000 1.151 63 T CB -0.534 68.361 68.868 0.046 0.000 0.862 63 T HN 0.414 nan 8.240 nan 0.000 0.438 64 F N 1.593 121.532 119.950 -0.018 0.000 2.102 64 F HA -0.030 4.495 4.527 -0.003 0.000 0.298 64 F C 2.010 177.754 175.800 -0.093 0.000 1.105 64 F CA 0.801 58.779 58.000 -0.036 0.000 1.239 64 F CB -0.529 38.490 39.000 0.032 0.000 0.991 64 F HN 0.043 nan 8.300 nan 0.000 0.474 65 L N 0.923 122.147 121.223 0.002 0.000 2.131 65 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 65 L C 2.110 178.863 176.870 -0.195 0.000 1.092 65 L CA 1.810 56.578 54.840 -0.119 0.000 0.759 65 L CB -0.831 41.267 42.059 0.065 0.000 0.903 65 L HN 0.068 nan 8.230 nan 0.000 0.435 66 K N -1.162 119.189 120.400 -0.082 0.000 2.211 66 K HA -0.109 4.209 4.320 -0.003 0.000 0.203 66 K C 2.009 178.554 176.600 -0.093 0.000 1.050 66 K CA 0.895 57.203 56.287 0.035 0.000 0.945 66 K CB -0.056 32.471 32.500 0.045 0.000 0.732 66 K HN 0.437 nan 8.250 nan 0.000 0.451 67 Q N -0.105 119.510 119.800 -0.308 0.000 2.137 67 Q HA 0.001 4.339 4.340 -0.003 0.000 0.198 67 Q C 2.035 177.652 176.000 -0.640 0.000 0.960 67 Q CA 0.899 56.442 55.803 -0.433 0.000 0.847 67 Q CB 0.031 28.468 28.738 -0.502 0.000 0.915 67 Q HN 0.303 nan 8.270 nan 0.000 0.448 68 M N 0.093 119.179 119.600 -0.856 0.000 2.213 68 M HA -0.116 4.363 4.480 -0.003 0.000 0.263 68 M C 2.054 177.903 176.300 -0.752 0.000 1.062 68 M CA 1.319 55.972 55.300 -1.078 0.000 1.105 68 M CB -0.875 30.901 32.600 -1.374 0.000 1.385 68 M HN 0.144 nan 8.290 nan 0.000 0.417 69 R N 0.269 120.465 120.500 -0.508 0.000 2.090 69 R HA -0.005 4.333 4.340 -0.003 0.000 0.228 69 R C 2.099 178.173 176.300 -0.376 0.000 1.110 69 R CA 0.907 56.758 56.100 -0.415 0.000 0.973 69 R CB -0.015 30.010 30.300 -0.458 0.000 0.869 69 R HN 0.284 nan 8.270 nan 0.000 0.440 70 I N 0.461 120.858 120.570 -0.289 0.000 2.163 70 I HA -0.263 3.905 4.170 -0.003 0.000 0.240 70 I C 2.159 178.099 176.117 -0.294 0.000 1.081 70 I CA 1.308 62.492 61.300 -0.195 0.000 1.353 70 I CB -0.137 37.794 38.000 -0.115 0.000 1.054 70 I HN 0.214 nan 8.210 nan 0.000 0.407 71 I N -0.226 120.066 120.570 -0.463 0.000 2.193 71 I HA -0.273 3.895 4.170 -0.003 0.000 0.240 71 I C 2.252 177.975 176.117 -0.657 0.000 1.084 71 I CA 1.717 62.645 61.300 -0.619 0.000 1.365 71 I CB -0.408 37.044 38.000 -0.914 0.000 1.064 71 I HN 0.258 nan 8.210 nan 0.000 0.410 72 H N -0.438 118.390 119.070 -0.403 0.000 2.481 72 H HA 0.238 4.792 4.556 -0.003 0.000 0.291 72 H C 1.562 176.795 175.328 -0.158 0.000 1.009 72 H CA 0.316 56.205 56.048 -0.264 0.000 1.282 72 H CB -0.380 29.185 29.762 -0.328 0.000 1.457 72 H HN 0.245 nan 8.280 nan 0.000 0.525 73 G N 0.812 109.532 108.800 -0.133 0.000 2.590 73 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.276 73 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.276 73 G C 0.856 175.683 174.900 -0.121 0.000 1.337 73 G CA -0.052 44.990 45.100 -0.097 0.000 1.030 73 G HN 0.392 nan 8.290 nan 0.000 0.534 74 Q N -0.078 119.642 119.800 -0.134 0.000 2.515 74 Q HA 0.040 4.379 4.340 -0.003 0.000 0.214 74 Q C 0.533 176.419 176.000 -0.190 0.000 0.971 74 Q CA 1.006 56.732 55.803 -0.128 0.000 0.952 74 Q CB -0.704 27.970 28.738 -0.107 0.000 0.999 74 Q HN 0.645 nan 8.270 nan 0.000 0.524 75 D N -0.281 119.946 120.400 -0.288 0.000 3.841 75 D HA -0.255 4.383 4.640 -0.003 0.000 0.276 75 D C -1.445 174.570 176.300 -0.476 0.000 2.088 75 D CA 0.965 54.770 54.000 -0.325 0.000 1.152 75 D CB -0.873 39.849 40.800 -0.130 0.000 0.944 75 D HN 0.239 nan 8.370 nan 0.000 1.144 76 F N 1.054 120.935 119.950 -0.116 0.000 2.427 76 F HA 0.309 4.834 4.527 -0.003 0.000 0.348 76 F C 0.432 176.178 175.800 -0.090 0.000 1.125 76 F CA -0.726 57.211 58.000 -0.106 0.000 0.989 76 F CB 1.194 40.095 39.000 -0.165 0.000 1.165 76 F HN 0.166 nan 8.300 nan 0.000 0.442 77 D N 2.951 123.395 120.400 0.073 0.000 2.383 77 D HA 0.032 4.670 4.640 -0.003 0.000 0.248 77 D C 0.833 177.151 176.300 0.030 0.000 1.170 77 D CA -0.406 53.612 54.000 0.030 0.000 0.977 77 D CB 0.887 41.690 40.800 0.005 0.000 1.120 77 D HN 0.507 nan 8.370 nan 0.000 0.481 78 Q N 0.837 120.638 119.800 0.001 0.000 2.096 78 Q HA -0.263 4.075 4.340 -0.003 0.000 0.204 78 Q C 1.964 177.956 176.000 -0.013 0.000 0.982 78 Q CA 1.235 57.027 55.803 -0.018 0.000 0.850 78 Q CB -0.694 28.029 28.738 -0.024 0.000 0.901 78 Q HN 0.610 nan 8.270 nan 0.000 0.422 79 R N 1.003 121.503 120.500 -0.001 0.000 2.083 79 R HA -0.118 4.220 4.340 -0.003 0.000 0.237 79 R C 2.365 178.678 176.300 0.022 0.000 1.137 79 R CA 1.632 57.733 56.100 0.002 0.000 0.951 79 R CB -0.425 29.877 30.300 0.004 0.000 0.851 79 R HN 0.359 nan 8.270 nan 0.000 0.434 80 A N 1.381 124.233 122.820 0.054 0.000 1.908 80 A HA -0.163 4.156 4.320 -0.003 0.000 0.218 80 A C 2.176 179.860 177.584 0.168 0.000 1.181 80 A CA 1.450 53.560 52.037 0.122 0.000 0.627 80 A CB -0.515 18.587 19.000 0.169 0.000 0.818 80 A HN 0.378 nan 8.150 nan 0.000 0.445 81 R N -0.762 119.788 120.500 0.084 0.000 2.193 81 R HA -0.140 4.198 4.340 -0.003 0.000 0.229 81 R C 1.855 178.147 176.300 -0.014 0.000 1.110 81 R CA 1.363 57.458 56.100 -0.009 0.000 0.988 81 R CB -0.232 29.991 30.300 -0.127 0.000 0.871 81 R HN 0.528 nan 8.270 nan 0.000 0.458 82 E N 0.825 121.006 120.200 -0.031 0.000 2.204 82 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 82 E C 1.691 178.259 176.600 -0.054 0.000 0.990 82 E CA 0.726 57.077 56.400 -0.081 0.000 0.821 82 E CB -0.045 29.620 29.700 -0.059 0.000 0.750 82 E HN 0.164 nan 8.360 nan 0.000 0.477 83 E N -0.874 119.336 120.200 0.016 0.000 2.401 83 E HA -0.156 4.192 4.350 -0.003 0.000 0.199 83 E C 0.713 177.202 176.600 -0.184 0.000 1.023 83 E CA 0.622 56.986 56.400 -0.061 0.000 0.859 83 E CB 0.001 29.675 29.700 -0.044 0.000 0.780 83 E HN 0.307 nan 8.360 nan 0.000 0.523 84 F N -0.077 119.755 119.950 -0.196 0.000 2.714 84 F HA 0.183 4.708 4.527 -0.003 0.000 0.294 84 F C 2.378 177.979 175.800 -0.330 0.000 1.120 84 F CA 0.010 57.871 58.000 -0.231 0.000 1.398 84 F CB -0.100 38.756 39.000 -0.239 0.000 1.120 84 F HN -0.084 nan 8.300 nan 0.000 0.589 85 R N 1.568 121.923 120.500 -0.242 0.000 2.112 85 R HA -0.179 4.159 4.340 -0.003 0.000 0.242 85 R C -0.706 175.240 176.300 -0.590 0.000 1.137 85 R CA 2.160 57.952 56.100 -0.514 0.000 0.944 85 R CB -1.603 28.440 30.300 -0.428 0.000 0.857 85 R HN 0.127 nan 8.270 nan 0.000 0.435 86 P HA -0.129 nan 4.420 nan 0.000 0.220 86 P C 1.173 178.386 177.300 -0.146 0.000 1.148 86 P CA 1.840 64.856 63.100 -0.141 0.000 0.803 86 P CB -0.157 31.500 31.700 -0.072 0.000 0.782 87 T N -2.567 111.865 114.554 -0.204 0.000 3.035 87 T HA 0.052 4.400 4.350 -0.003 0.000 0.259 87 T C 1.993 176.582 174.700 -0.185 0.000 1.078 87 T CA 0.260 62.265 62.100 -0.158 0.000 1.132 87 T CB -0.882 67.882 68.868 -0.174 0.000 0.900 87 T HN -0.056 nan 8.240 nan 0.000 0.480 88 I N -0.356 120.023 120.570 -0.318 0.000 2.252 88 I HA -0.084 4.085 4.170 -0.003 0.000 0.245 88 I C 2.317 178.148 176.117 -0.477 0.000 1.102 88 I CA 1.451 62.428 61.300 -0.538 0.000 1.385 88 I CB -0.426 37.132 38.000 -0.737 0.000 1.064 88 I HN 0.293 nan 8.210 nan 0.000 0.414 89 Y N 0.058 120.066 120.300 -0.486 0.000 2.114 89 Y HA -0.318 4.230 4.550 -0.003 0.000 0.284 89 Y C 3.112 178.853 175.900 -0.265 0.000 1.143 89 Y CA 1.134 58.884 58.100 -0.584 0.000 1.135 89 Y CB -0.384 37.695 38.460 -0.636 0.000 0.980 89 Y HN 0.141 nan 8.280 nan 0.000 0.499 90 S N 0.442 116.139 115.700 -0.004 0.000 2.387 90 S HA -0.226 4.242 4.470 -0.003 0.000 0.230 90 S C 1.800 176.396 174.600 -0.007 0.000 1.035 90 S CA 1.638 59.843 58.200 0.009 0.000 1.014 90 S CB -0.411 62.801 63.200 0.020 0.000 0.836 90 S HN 0.428 nan 8.310 nan 0.000 0.466 91 N N 0.888 119.564 118.700 -0.041 0.000 2.069 91 N HA -0.082 4.656 4.740 -0.003 0.000 0.191 91 N C 1.796 177.315 175.510 0.015 0.000 1.031 91 N CA 1.636 54.685 53.050 -0.000 0.000 0.852 91 N CB -0.817 37.668 38.487 -0.004 0.000 1.018 91 N HN 0.328 nan 8.380 nan 0.000 0.423 92 V N 1.544 121.442 119.914 -0.027 0.000 2.270 92 V HA -0.154 3.964 4.120 -0.003 0.000 0.245 92 V C 2.352 178.438 176.094 -0.014 0.000 1.043 92 V CA 1.174 63.472 62.300 -0.003 0.000 1.014 92 V CB -0.414 31.430 31.823 0.034 0.000 0.645 92 V HN 0.177 nan 8.190 nan 0.000 0.447 93 I N -0.221 120.331 120.570 -0.030 0.000 2.127 93 I HA -0.288 3.880 4.170 -0.003 0.000 0.241 93 I C 2.557 178.617 176.117 -0.095 0.000 1.075 93 I CA 1.818 63.028 61.300 -0.149 0.000 1.334 93 I CB -0.428 37.340 38.000 -0.386 0.000 1.040 93 I HN 0.236 nan 8.210 nan 0.000 0.405 94 K N 0.562 120.947 120.400 -0.025 0.000 2.209 94 K HA -0.112 4.206 4.320 -0.003 0.000 0.204 94 K C 2.098 178.731 176.600 0.055 0.000 1.048 94 K CA 1.237 57.552 56.287 0.046 0.000 0.940 94 K CB -0.396 32.151 32.500 0.078 0.000 0.729 94 K HN 0.498 nan 8.250 nan 0.000 0.451 95 G N 1.368 110.195 108.800 0.044 0.000 2.414 95 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.215 95 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.215 95 G C 1.432 176.370 174.900 0.065 0.000 1.188 95 G CA 0.601 45.744 45.100 0.070 0.000 0.783 95 G HN 0.124 nan 8.290 nan 0.000 0.537 96 M N 0.930 120.540 119.600 0.017 0.000 2.149 96 M HA 0.036 4.514 4.480 -0.003 0.000 0.261 96 M C 2.499 178.831 176.300 0.053 0.000 1.064 96 M CA 1.105 56.423 55.300 0.029 0.000 1.102 96 M CB -0.434 32.164 32.600 -0.003 0.000 1.369 96 M HN 0.108 nan 8.290 nan 0.000 0.408 97 R N -1.099 119.427 120.500 0.043 0.000 2.091 97 R HA -0.111 4.227 4.340 -0.003 0.000 0.238 97 R C 2.110 178.435 176.300 0.042 0.000 1.136 97 R CA 1.790 57.925 56.100 0.058 0.000 0.959 97 R CB -1.122 29.224 30.300 0.077 0.000 0.856 97 R HN 0.332 nan 8.270 nan 0.000 0.437 98 V N 1.425 121.369 119.914 0.051 0.000 2.490 98 V HA -0.210 3.908 4.120 -0.003 0.000 0.250 98 V C 2.279 178.334 176.094 -0.066 0.000 1.061 98 V CA 1.252 63.566 62.300 0.023 0.000 1.064 98 V CB -0.403 31.491 31.823 0.117 0.000 0.670 98 V HN 0.163 nan 8.190 nan 0.000 0.461 99 L N 0.498 121.736 121.223 0.026 0.000 2.027 99 L HA -0.090 4.248 4.340 -0.003 0.000 0.206 99 L C 2.639 179.471 176.870 -0.063 0.000 1.074 99 L CA 2.342 57.197 54.840 0.026 0.000 0.745 99 L CB -0.857 41.295 42.059 0.156 0.000 0.898 99 L HN 0.395 nan 8.230 nan 0.000 0.433 100 V N -3.038 116.861 119.914 -0.025 0.000 2.427 100 V HA -0.189 3.929 4.120 -0.003 0.000 0.248 100 V C 2.175 178.215 176.094 -0.090 0.000 1.051 100 V CA 1.976 64.246 62.300 -0.050 0.000 1.048 100 V CB -0.810 31.052 31.823 0.065 0.000 0.666 100 V HN 0.334 nan 8.190 nan 0.000 0.456 101 D N 0.971 121.324 120.400 -0.078 0.000 2.144 101 D HA -0.029 4.609 4.640 -0.003 0.000 0.200 101 D C 2.127 178.318 176.300 -0.182 0.000 0.978 101 D CA 1.631 55.576 54.000 -0.091 0.000 0.833 101 D CB -0.220 40.541 40.800 -0.064 0.000 0.961 101 D HN 0.577 nan 8.370 nan 0.000 0.470 102 A N 0.160 122.778 122.820 -0.336 0.000 1.969 102 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 102 A C 2.201 179.621 177.584 -0.273 0.000 1.169 102 A CA 1.009 52.743 52.037 -0.505 0.000 0.635 102 A CB -0.427 17.862 19.000 -1.186 0.000 0.810 102 A HN 0.118 nan 8.150 nan 0.000 0.445 103 R N -0.147 120.212 120.500 -0.235 0.000 2.066 103 R HA -0.167 4.171 4.340 -0.003 0.000 0.232 103 R C 2.221 178.415 176.300 -0.177 0.000 1.131 103 R CA 1.860 57.821 56.100 -0.231 0.000 0.955 103 R CB -0.322 29.742 30.300 -0.393 0.000 0.851 103 R HN 0.759 nan 8.270 nan 0.000 0.432 104 E N 0.453 120.566 120.200 -0.145 0.000 2.017 104 E HA -0.249 4.099 4.350 -0.003 0.000 0.193 104 E C 1.934 178.526 176.600 -0.014 0.000 0.997 104 E CA 1.545 57.903 56.400 -0.071 0.000 0.804 104 E CB -0.001 29.690 29.700 -0.015 0.000 0.757 104 E HN 0.003 nan 8.360 nan 0.000 0.448 105 K N 0.421 120.820 120.400 -0.002 0.000 2.074 105 K HA -0.103 4.215 4.320 -0.003 0.000 0.209 105 K C 1.969 178.648 176.600 0.132 0.000 1.048 105 K CA 1.310 57.633 56.287 0.059 0.000 0.926 105 K CB -0.223 32.269 32.500 -0.013 0.000 0.713 105 K HN 0.218 nan 8.250 nan 0.000 0.444 106 L N -0.885 120.377 121.223 0.065 0.000 2.610 106 L HA 0.015 4.353 4.340 -0.003 0.000 0.232 106 L C -0.134 176.847 176.870 0.185 0.000 1.149 106 L CA 0.183 55.075 54.840 0.086 0.000 0.872 106 L CB -0.475 41.608 42.059 0.040 0.000 0.992 106 L HN 0.417 nan 8.230 nan 0.000 0.447 107 H N -1.152 117.904 119.070 -0.024 0.000 2.886 107 H HA -0.108 4.446 4.556 -0.003 0.000 0.294 107 H C 0.007 175.327 175.328 -0.014 0.000 1.246 107 H CA 0.231 56.275 56.048 -0.008 0.000 1.142 107 H CB -1.988 27.776 29.762 0.005 0.000 1.358 107 H HN 0.206 nan 8.280 nan 0.000 0.406 108 I N 1.475 122.057 120.570 0.021 0.000 2.352 108 I HA 0.165 4.333 4.170 -0.003 0.000 0.290 108 I C -1.568 174.518 176.117 -0.052 0.000 1.036 108 I CA -1.627 59.661 61.300 -0.020 0.000 1.336 108 I CB 1.002 38.964 38.000 -0.064 0.000 1.407 108 I HN -0.043 nan 8.210 nan 0.000 0.497 109 P HA -0.100 nan 4.420 nan 0.000 0.267 109 P C -0.700 176.619 177.300 0.032 0.000 1.200 109 P CA -0.071 63.052 63.100 0.039 0.000 0.772 109 P CB 0.414 32.144 31.700 0.051 0.000 0.855 110 W N 2.628 123.928 121.300 0.001 0.000 2.272 110 W HA 0.226 4.884 4.660 -0.003 0.000 0.318 110 W C 1.299 177.822 176.519 0.007 0.000 1.255 110 W CA 0.149 57.499 57.345 0.007 0.000 1.200 110 W CB 1.027 30.489 29.460 0.003 0.000 1.170 110 W HN 0.567 nan 8.180 nan 0.000 0.549 111 G N 2.019 111.007 108.800 0.313 0.000 2.443 111 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.219 111 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.219 111 G C -0.152 174.887 174.900 0.231 0.000 1.131 111 G CA 0.721 45.945 45.100 0.207 0.000 0.775 111 G HN 0.394 nan 8.290 nan 0.000 0.547 112 D N -1.085 119.531 120.400 0.360 0.000 2.365 112 D HA 0.157 4.795 4.640 -0.003 0.000 0.235 112 D C 0.474 176.697 176.300 -0.128 0.000 1.368 112 D CA -0.667 53.404 54.000 0.118 0.000 1.001 112 D CB 0.334 41.188 40.800 0.090 0.000 1.364 112 D HN -0.186 nan 8.370 nan 0.000 0.577 113 N N 2.264 120.885 118.700 -0.131 0.000 2.322 113 N HA -0.208 4.530 4.740 -0.003 0.000 0.189 113 N C 1.565 176.810 175.510 -0.441 0.000 1.012 113 N CA 0.767 53.640 53.050 -0.294 0.000 0.880 113 N CB 0.004 38.409 38.487 -0.137 0.000 0.967 113 N HN 0.548 nan 8.380 nan 0.000 0.439 114 K N 0.901 121.116 120.400 -0.309 0.000 2.057 114 K HA -0.067 4.251 4.320 -0.003 0.000 0.207 114 K C 1.097 177.448 176.600 -0.415 0.000 1.049 114 K CA 1.101 57.217 56.287 -0.286 0.000 0.931 114 K CB -0.030 32.377 32.500 -0.155 0.000 0.714 114 K HN 0.099 nan 8.250 nan 0.000 0.440 115 N N 1.309 119.745 118.700 -0.441 0.000 2.513 115 N HA -0.152 4.586 4.740 -0.003 0.000 0.187 115 N C 1.543 176.675 175.510 -0.630 0.000 1.056 115 N CA 0.650 53.506 53.050 -0.324 0.000 0.907 115 N CB -0.038 38.529 38.487 0.134 0.000 0.954 115 N HN 0.350 nan 8.380 nan 0.000 0.445 116 Q N 0.337 119.495 119.800 -1.071 0.000 2.152 116 Q HA -0.111 4.227 4.340 -0.003 0.000 0.206 116 Q C 1.780 177.553 176.000 -0.379 0.000 0.985 116 Q CA 0.938 56.196 55.803 -0.908 0.000 0.863 116 Q CB -0.151 28.183 28.738 -0.674 0.000 0.904 116 Q HN 0.326 nan 8.270 nan 0.000 0.422 117 L N -0.229 120.765 121.223 -0.381 0.000 2.201 117 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 117 L C 2.189 178.949 176.870 -0.183 0.000 1.105 117 L CA 1.366 56.038 54.840 -0.280 0.000 0.775 117 L CB -0.663 41.189 42.059 -0.346 0.000 0.913 117 L HN 0.250 nan 8.230 nan 0.000 0.440 118 H N -0.869 118.169 119.070 -0.053 0.000 2.284 118 H HA 0.053 4.607 4.556 -0.003 0.000 0.304 118 H C 2.198 177.590 175.328 0.106 0.000 1.069 118 H CA 1.325 57.389 56.048 0.025 0.000 1.327 118 H CB -0.848 28.950 29.762 0.061 0.000 1.387 118 H HN 0.295 nan 8.280 nan 0.000 0.498 119 G N 1.004 110.014 108.800 0.349 0.000 2.485 119 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.221 119 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.221 119 G C 1.243 176.287 174.900 0.240 0.000 1.115 119 G CA 1.092 46.414 45.100 0.369 0.000 0.751 119 G HN 0.346 nan 8.290 nan 0.000 0.567 120 D N -0.468 120.026 120.400 0.158 0.000 2.289 120 D HA 0.019 4.657 4.640 -0.003 0.000 0.207 120 D C 2.218 178.582 176.300 0.106 0.000 0.966 120 D CA 0.491 54.555 54.000 0.106 0.000 0.868 120 D CB 0.106 40.929 40.800 0.039 0.000 0.943 120 D HN 0.394 nan 8.370 nan 0.000 0.514 121 K N 0.519 120.986 120.400 0.111 0.000 2.076 121 K HA 0.018 4.336 4.320 -0.003 0.000 0.204 121 K C 2.178 178.918 176.600 0.234 0.000 1.051 121 K CA 0.277 56.628 56.287 0.107 0.000 0.949 121 K CB 0.062 32.584 32.500 0.036 0.000 0.726 121 K HN 0.039 nan 8.250 nan 0.000 0.443 122 L N 0.758 122.134 121.223 0.255 0.000 2.093 122 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 122 L C 2.422 179.451 176.870 0.264 0.000 1.085 122 L CA 0.757 55.778 54.840 0.301 0.000 0.755 122 L CB -0.170 42.005 42.059 0.194 0.000 0.904 122 L HN 0.289 nan 8.230 nan 0.000 0.435 123 M N -0.973 118.752 119.600 0.207 0.000 2.374 123 M HA -0.078 4.400 4.480 -0.003 0.000 0.264 123 M C 2.133 178.541 176.300 0.181 0.000 1.067 123 M CA 1.113 56.517 55.300 0.174 0.000 1.103 123 M CB -1.199 31.481 32.600 0.133 0.000 1.402 123 M HN 0.223 nan 8.290 nan 0.000 0.444 124 A N -0.732 122.213 122.820 0.208 0.000 2.238 124 A HA 0.006 4.324 4.320 -0.003 0.000 0.208 124 A C 0.562 178.291 177.584 0.241 0.000 1.177 124 A CA -0.367 51.778 52.037 0.181 0.000 0.804 124 A CB -0.824 18.268 19.000 0.153 0.000 0.823 124 A HN 0.304 nan 8.150 nan 0.000 0.482 125 F N 1.894 121.915 119.950 0.119 0.000 2.533 125 F HA 0.171 4.696 4.527 -0.003 0.000 0.378 125 F C 0.312 176.121 175.800 0.015 0.000 1.070 125 F CA -1.412 56.617 58.000 0.048 0.000 1.172 125 F CB 0.251 39.199 39.000 -0.088 0.000 1.085 125 F HN 0.150 nan 8.300 nan 0.000 0.552 126 D N 4.889 124.988 120.400 -0.502 0.000 2.346 126 D HA -0.071 4.567 4.640 -0.003 0.000 0.267 126 D C 1.013 176.864 176.300 -0.748 0.000 1.320 126 D CA 0.375 54.102 54.000 -0.455 0.000 0.951 126 D CB 1.079 41.701 40.800 -0.297 0.000 1.079 126 D HN 0.744 nan 8.370 nan 0.000 0.509 127 T N 3.401 117.694 114.554 -0.435 0.000 3.081 127 T HA 0.043 4.392 4.350 -0.003 0.000 0.255 127 T C 1.534 176.131 174.700 -0.173 0.000 1.113 127 T CA 0.463 62.384 62.100 -0.298 0.000 1.082 127 T CB 0.133 68.965 68.868 -0.061 0.000 0.939 127 T HN 0.352 nan 8.240 nan 0.000 0.506 128 R N 0.812 121.218 120.500 -0.156 0.000 2.300 128 R HA 0.401 4.739 4.340 -0.003 0.000 0.199 128 R C 1.033 177.277 176.300 -0.093 0.000 0.920 128 R CA -0.052 55.991 56.100 -0.094 0.000 1.046 128 R CB 0.092 30.352 30.300 -0.066 0.000 0.984 128 R HN 0.293 nan 8.270 nan 0.000 0.493 129 A N 2.444 125.182 122.820 -0.137 0.000 2.531 129 A HA 0.119 4.437 4.320 -0.003 0.000 0.236 129 A C -1.519 176.025 177.584 -0.065 0.000 1.062 129 A CA -1.026 50.949 52.037 -0.104 0.000 0.760 129 A CB 0.171 19.089 19.000 -0.136 0.000 0.995 129 A HN -0.052 nan 8.150 nan 0.000 0.501 130 P HA -0.241 nan 4.420 nan 0.000 0.219 130 P C 1.620 178.910 177.300 -0.017 0.000 1.158 130 P CA 1.675 64.760 63.100 -0.024 0.000 0.895 130 P CB -0.010 31.679 31.700 -0.017 0.000 0.792 131 M N -2.130 117.462 119.600 -0.012 0.000 2.236 131 M HA -0.004 4.474 4.480 -0.003 0.000 0.266 131 M C 1.979 178.287 176.300 0.013 0.000 1.070 131 M CA 1.563 56.864 55.300 0.003 0.000 1.137 131 M CB -0.982 31.629 32.600 0.018 0.000 1.378 131 M HN -0.104 nan 8.290 nan 0.000 0.426 132 A N -0.571 122.249 122.820 0.000 0.000 2.123 132 A HA 0.224 4.542 4.320 -0.003 0.000 0.214 132 A C 2.175 179.765 177.584 0.010 0.000 1.152 132 A CA 1.254 53.306 52.037 0.025 0.000 0.728 132 A CB -0.462 18.495 19.000 -0.072 0.000 0.814 132 A HN 0.452 nan 8.150 nan 0.000 0.464 133 A N -1.232 121.578 122.820 -0.016 0.000 2.021 133 A HA 0.029 4.347 4.320 -0.003 0.000 0.216 133 A C 1.854 179.439 177.584 0.001 0.000 1.163 133 A CA 1.207 53.238 52.037 -0.010 0.000 0.676 133 A CB -0.156 18.831 19.000 -0.021 0.000 0.818 133 A HN 0.370 nan 8.150 nan 0.000 0.453 134 Q N -0.835 118.963 119.800 -0.002 0.000 2.365 134 Q HA 0.306 4.644 4.340 -0.003 0.000 0.203 134 Q C 0.759 176.755 176.000 -0.008 0.000 0.929 134 Q CA 0.540 56.339 55.803 -0.006 0.000 0.948 134 Q CB -0.004 28.725 28.738 -0.015 0.000 1.043 134 Q HN 0.878 nan 8.270 nan 0.000 0.505 135 G N 0.597 109.402 108.800 0.008 0.000 2.303 135 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.260 135 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.260 135 G C -0.241 174.656 174.900 -0.005 0.000 1.106 135 G CA 0.176 45.282 45.100 0.010 0.000 0.900 135 G HN 0.216 nan 8.290 nan 0.000 0.495 136 M N -0.782 118.830 119.600 0.019 0.000 2.501 136 M HA 0.650 5.128 4.480 -0.003 0.000 0.293 136 M C -0.743 175.602 176.300 0.075 0.000 1.192 136 M CA -0.984 54.326 55.300 0.016 0.000 0.886 136 M CB 3.038 35.634 32.600 -0.007 0.000 1.710 136 M HN 0.023 nan 8.290 nan 0.000 0.457 137 V N 2.595 122.567 119.914 0.097 0.000 2.610 137 V HA 0.244 4.362 4.120 -0.003 0.000 0.298 137 V C -0.409 175.798 176.094 0.188 0.000 1.067 137 V CA -0.871 61.522 62.300 0.154 0.000 0.894 137 V CB 2.051 33.968 31.823 0.156 0.000 1.015 137 V HN 0.874 nan 8.190 nan 0.000 0.432 138 E N 2.554 122.849 120.200 0.158 0.000 2.404 138 E HA 0.129 4.477 4.350 -0.003 0.000 0.261 138 E C 0.787 177.501 176.600 0.189 0.000 1.074 138 E CA -0.152 56.345 56.400 0.161 0.000 0.917 138 E CB 0.848 30.616 29.700 0.114 0.000 0.965 138 E HN 0.560 nan 8.360 nan 0.000 0.433 139 T N 1.649 116.333 114.554 0.217 0.000 2.737 139 T HA -0.190 4.159 4.350 -0.003 0.000 0.269 139 T C 1.620 176.389 174.700 0.115 0.000 1.040 139 T CA 1.422 63.633 62.100 0.185 0.000 1.142 139 T CB -0.086 68.920 68.868 0.230 0.000 0.861 139 T HN 0.361 nan 8.240 nan 0.000 0.456 140 R N 0.600 121.163 120.500 0.106 0.000 2.082 140 R HA -0.067 4.271 4.340 -0.003 0.000 0.234 140 R C 2.573 178.926 176.300 0.089 0.000 1.136 140 R CA 1.460 57.608 56.100 0.080 0.000 0.935 140 R CB -1.146 29.200 30.300 0.076 0.000 0.842 140 R HN 0.368 nan 8.270 nan 0.000 0.430 141 V N 0.949 120.938 119.914 0.125 0.000 2.594 141 V HA -0.197 3.921 4.120 -0.003 0.000 0.253 141 V C 1.991 178.176 176.094 0.151 0.000 1.069 141 V CA 1.698 64.105 62.300 0.179 0.000 1.082 141 V CB -0.613 31.334 31.823 0.207 0.000 0.680 141 V HN 0.329 nan 8.190 nan 0.000 0.469 142 F N 0.002 119.884 119.950 -0.112 0.000 2.186 142 F HA -0.030 4.495 4.527 -0.003 0.000 0.299 142 F C 1.766 177.447 175.800 -0.200 0.000 1.090 142 F CA 1.536 59.357 58.000 -0.298 0.000 1.307 142 F CB -0.126 38.407 39.000 -0.780 0.000 1.019 142 F HN 0.186 nan 8.300 nan 0.000 0.489 143 L N 0.259 121.343 121.223 -0.232 0.000 2.217 143 L HA -0.087 4.251 4.340 -0.003 0.000 0.211 143 L C 2.187 178.931 176.870 -0.210 0.000 1.107 143 L CA 1.391 56.071 54.840 -0.267 0.000 0.783 143 L CB -1.516 40.484 42.059 -0.099 0.000 0.919 143 L HN 0.264 nan 8.230 nan 0.000 0.442 144 Q N -2.019 117.725 119.800 -0.093 0.000 2.437 144 Q HA -0.143 4.195 4.340 -0.003 0.000 0.210 144 Q C 0.951 176.762 176.000 -0.315 0.000 0.972 144 Q CA 1.080 56.797 55.803 -0.143 0.000 0.903 144 Q CB 0.024 28.720 28.738 -0.069 0.000 0.967 144 Q HN 0.489 nan 8.270 nan 0.000 0.486 145 Y N -1.637 118.478 120.300 -0.309 0.000 2.453 145 Y HA 0.071 4.619 4.550 -0.003 0.000 0.247 145 Y C 1.396 177.040 175.900 -0.427 0.000 1.124 145 Y CA -0.492 57.415 58.100 -0.322 0.000 1.243 145 Y CB 0.336 38.588 38.460 -0.347 0.000 1.213 145 Y HN 0.033 nan 8.280 nan 0.000 0.523 146 L N 2.004 122.958 121.223 -0.448 0.000 2.043 146 L HA -0.110 4.228 4.340 -0.003 0.000 0.212 146 L C -0.943 175.757 176.870 -0.284 0.000 1.075 146 L CA 2.235 56.775 54.840 -0.499 0.000 0.752 146 L CB -1.387 40.365 42.059 -0.513 0.000 0.891 146 L HN -0.010 nan 8.230 nan 0.000 0.432 147 P HA -0.111 nan 4.420 nan 0.000 0.216 147 P C 1.572 178.700 177.300 -0.287 0.000 1.153 147 P CA 1.929 64.909 63.100 -0.200 0.000 0.848 147 P CB -0.181 31.427 31.700 -0.153 0.000 0.787 148 A N -0.738 121.913 122.820 -0.282 0.000 1.898 148 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 148 A C 2.165 179.612 177.584 -0.228 0.000 1.181 148 A CA 1.442 53.259 52.037 -0.367 0.000 0.620 148 A CB -1.602 17.360 19.000 -0.064 0.000 0.819 148 A HN 0.112 nan 8.150 nan 0.000 0.442 149 I N -1.228 119.258 120.570 -0.139 0.000 2.252 149 I HA -0.193 3.976 4.170 -0.003 0.000 0.245 149 I C 2.650 178.751 176.117 -0.026 0.000 1.102 149 I CA 1.452 62.709 61.300 -0.071 0.000 1.385 149 I CB -0.274 37.656 38.000 -0.117 0.000 1.064 149 I HN 0.309 nan 8.210 nan 0.000 0.414 150 R N 1.088 121.543 120.500 -0.075 0.000 2.096 150 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 150 R C 2.326 178.640 176.300 0.023 0.000 1.127 150 R CA 1.567 57.663 56.100 -0.007 0.000 0.968 150 R CB -0.186 30.081 30.300 -0.054 0.000 0.861 150 R HN 0.379 nan 8.270 nan 0.000 0.440 151 A N 0.653 123.422 122.820 -0.085 0.000 1.897 151 A HA -0.058 4.260 4.320 -0.003 0.000 0.215 151 A C 2.129 179.751 177.584 0.062 0.000 1.181 151 A CA 0.853 52.851 52.037 -0.064 0.000 0.620 151 A CB -0.432 18.408 19.000 -0.267 0.000 0.821 151 A HN 0.306 nan 8.150 nan 0.000 0.443 152 L N -1.866 119.407 121.223 0.084 0.000 2.083 152 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 152 L C 2.558 179.584 176.870 0.260 0.000 1.083 152 L CA 1.260 56.228 54.840 0.214 0.000 0.752 152 L CB -0.445 41.743 42.059 0.215 0.000 0.899 152 L HN 0.751 nan 8.230 nan 0.000 0.433 153 W N 1.082 122.380 121.300 -0.003 0.000 2.425 153 W HA -0.166 4.492 4.660 -0.003 0.000 0.277 153 W C 2.167 178.682 176.519 -0.006 0.000 1.231 153 W CA 0.598 57.934 57.345 -0.016 0.000 1.248 153 W CB 0.330 29.768 29.460 -0.037 0.000 1.117 153 W HN 0.204 nan 8.180 nan 0.000 0.568 154 E N 0.581 120.809 120.200 0.047 0.000 2.016 154 E HA -0.147 4.201 4.350 -0.003 0.000 0.190 154 E C 0.172 176.735 176.600 -0.062 0.000 0.985 154 E CA 0.977 57.343 56.400 -0.056 0.000 0.802 154 E CB -1.249 28.458 29.700 0.011 0.000 0.762 154 E HN 0.121 nan 8.360 nan 0.000 0.448 155 D N 0.699 121.125 120.400 0.044 0.000 2.923 155 D HA -0.105 4.533 4.640 -0.003 0.000 0.220 155 D C 1.025 177.315 176.300 -0.017 0.000 1.099 155 D CA 0.656 54.706 54.000 0.083 0.000 0.807 155 D CB 0.583 41.522 40.800 0.231 0.000 1.155 155 D HN 0.012 nan 8.370 nan 0.000 0.524 156 S N 2.042 117.730 115.700 -0.019 0.000 2.469 156 S HA -0.088 4.380 4.470 -0.003 0.000 0.238 156 S C 2.016 176.576 174.600 -0.065 0.000 0.998 156 S CA 0.590 58.755 58.200 -0.058 0.000 0.957 156 S CB -0.108 63.073 63.200 -0.032 0.000 0.764 156 S HN 0.567 nan 8.310 nan 0.000 0.514 157 G N 2.043 110.795 108.800 -0.080 0.000 2.414 157 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.215 157 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.215 157 G C 1.234 176.021 174.900 -0.189 0.000 1.188 157 G CA 0.930 45.919 45.100 -0.186 0.000 0.783 157 G HN 0.532 nan 8.290 nan 0.000 0.537 158 I N 0.728 121.199 120.570 -0.165 0.000 2.394 158 I HA -0.116 4.052 4.170 -0.003 0.000 0.251 158 I C 2.845 178.988 176.117 0.044 0.000 1.136 158 I CA 0.817 62.091 61.300 -0.044 0.000 1.425 158 I CB -0.227 37.816 38.000 0.071 0.000 1.079 158 I HN 0.075 nan 8.210 nan 0.000 0.425 159 Q N 0.382 120.150 119.800 -0.054 0.000 2.096 159 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 159 Q C 2.029 178.052 176.000 0.038 0.000 0.982 159 Q CA 1.698 57.450 55.803 -0.085 0.000 0.850 159 Q CB -0.769 27.850 28.738 -0.198 0.000 0.901 159 Q HN 0.663 nan 8.270 nan 0.000 0.422 160 N N 0.135 118.840 118.700 0.009 0.000 2.223 160 N HA -0.107 4.631 4.740 -0.003 0.000 0.185 160 N C 1.737 177.294 175.510 0.080 0.000 1.016 160 N CA 0.724 53.792 53.050 0.029 0.000 0.863 160 N CB -0.009 38.478 38.487 0.000 0.000 0.983 160 N HN 0.191 nan 8.380 nan 0.000 0.429 161 A N 0.994 123.873 122.820 0.098 0.000 1.877 161 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 161 A C 1.987 179.768 177.584 0.329 0.000 1.186 161 A CA 1.099 53.244 52.037 0.181 0.000 0.620 161 A CB -0.996 18.066 19.000 0.103 0.000 0.822 161 A HN 0.454 nan 8.150 nan 0.000 0.443 162 Y N 1.179 121.608 120.300 0.215 0.000 2.333 162 Y HA -0.175 4.373 4.550 -0.003 0.000 0.290 162 Y C 1.389 177.357 175.900 0.113 0.000 1.144 162 Y CA 1.768 60.004 58.100 0.228 0.000 1.228 162 Y CB -0.059 38.567 38.460 0.276 0.000 0.985 162 Y HN 0.358 nan 8.280 nan 0.000 0.542 163 D N -0.147 120.288 120.400 0.059 0.000 2.317 163 D HA -0.044 4.594 4.640 -0.003 0.000 0.211 163 D C 1.000 177.237 176.300 -0.105 0.000 0.966 163 D CA 0.912 54.883 54.000 -0.049 0.000 0.876 163 D CB -0.065 40.749 40.800 0.023 0.000 0.927 163 D HN 0.415 nan 8.370 nan 0.000 0.519 164 R N 0.609 121.075 120.500 -0.057 0.000 2.696 164 R HA 0.197 4.535 4.340 -0.003 0.000 0.355 164 R C 1.304 177.472 176.300 -0.220 0.000 1.138 164 R CA -0.169 55.892 56.100 -0.064 0.000 1.059 164 R CB 0.359 30.692 30.300 0.056 0.000 1.380 164 R HN 0.113 nan 8.270 nan 0.000 0.578 165 R N 0.812 121.017 120.500 -0.491 0.000 2.328 165 R HA -0.122 4.217 4.340 -0.003 0.000 0.207 165 R C 1.429 177.259 176.300 -0.784 0.000 1.056 165 R CA 1.021 56.488 56.100 -1.055 0.000 1.016 165 R CB -0.283 29.515 30.300 -0.836 0.000 0.872 165 R HN 0.105 nan 8.270 nan 0.000 0.471 166 R N 1.187 121.422 120.500 -0.441 0.000 2.323 166 R HA 0.039 4.377 4.340 -0.003 0.000 0.198 166 R C 0.469 176.635 176.300 -0.224 0.000 0.988 166 R CA 1.034 56.953 56.100 -0.302 0.000 1.041 166 R CB 0.077 30.242 30.300 -0.225 0.000 0.926 166 R HN 0.370 nan 8.270 nan 0.000 0.476 167 E N 0.025 120.086 120.200 -0.231 0.000 2.538 167 E HA 0.213 4.561 4.350 -0.003 0.000 0.207 167 E C -0.970 175.713 176.600 0.139 0.000 1.002 167 E CA -0.303 56.089 56.400 -0.013 0.000 0.952 167 E CB 0.406 30.166 29.700 0.101 0.000 1.031 167 E HN 0.411 nan 8.360 nan 0.000 0.476 168 F N -2.085 117.850 119.950 -0.025 0.000 2.725 168 F HA 0.330 4.855 4.527 -0.003 0.000 0.309 168 F C -1.343 174.454 175.800 -0.005 0.000 1.132 168 F CA -1.484 56.512 58.000 -0.008 0.000 0.957 168 F CB 0.812 39.814 39.000 0.004 0.000 1.286 168 F HN -0.388 nan 8.300 nan 0.000 0.440 169 Q N 3.028 122.943 119.800 0.191 0.000 2.325 169 Q HA 0.397 4.735 4.340 -0.003 0.000 0.256 169 Q C -1.234 174.869 176.000 0.172 0.000 1.142 169 Q CA 0.066 55.932 55.803 0.105 0.000 0.902 169 Q CB 1.203 30.003 28.738 0.104 0.000 1.350 169 Q HN 0.732 nan 8.270 nan 0.000 0.449 170 L N 0.624 121.884 121.223 0.062 0.000 2.438 170 L HA 0.508 4.846 4.340 -0.003 0.000 0.270 170 L C -0.017 176.909 176.870 0.093 0.000 0.972 170 L CA -0.235 54.689 54.840 0.141 0.000 0.831 170 L CB 2.030 44.223 42.059 0.223 0.000 1.273 170 L HN 0.549 nan 8.230 nan 0.000 0.405 171 G N 3.821 112.697 108.800 0.127 0.000 2.563 171 G HA2 0.153 4.111 3.960 -0.003 0.000 0.295 171 G HA3 0.153 4.111 3.960 -0.003 0.000 0.295 171 G C 0.907 175.902 174.900 0.160 0.000 0.874 171 G CA 0.283 45.454 45.100 0.119 0.000 1.642 171 G HN 0.845 nan 8.290 nan 0.000 0.483 172 E N 1.913 122.203 120.200 0.151 0.000 2.352 172 E HA -0.232 4.116 4.350 -0.003 0.000 0.203 172 E C 1.793 178.519 176.600 0.210 0.000 1.024 172 E CA 1.386 57.936 56.400 0.251 0.000 0.842 172 E CB -0.590 29.205 29.700 0.158 0.000 0.753 172 E HN 0.393 nan 8.360 nan 0.000 0.508 173 S N 0.175 115.955 115.700 0.133 0.000 2.547 173 S HA -0.049 4.419 4.470 -0.003 0.000 0.235 173 S C 1.862 176.541 174.600 0.132 0.000 0.980 173 S CA 0.888 59.139 58.200 0.085 0.000 0.941 173 S CB -0.505 62.737 63.200 0.069 0.000 0.763 173 S HN 0.385 nan 8.310 nan 0.000 0.532 174 V N -0.093 119.914 119.914 0.154 0.000 2.453 174 V HA 0.002 4.120 4.120 -0.003 0.000 0.247 174 V C 2.305 178.368 176.094 -0.053 0.000 1.048 174 V CA 1.820 64.195 62.300 0.125 0.000 1.049 174 V CB -0.990 30.880 31.823 0.079 0.000 0.672 174 V HN 0.439 nan 8.190 nan 0.000 0.457 175 K N -0.160 120.172 120.400 -0.114 0.000 2.032 175 K HA -0.286 4.032 4.320 -0.003 0.000 0.209 175 K C 2.249 178.774 176.600 -0.125 0.000 1.048 175 K CA 2.195 58.328 56.287 -0.257 0.000 0.927 175 K CB -0.596 31.784 32.500 -0.199 0.000 0.712 175 K HN 0.607 nan 8.250 nan 0.000 0.441 176 Y N 0.499 120.686 120.300 -0.189 0.000 2.181 176 Y HA -0.274 4.275 4.550 -0.003 0.000 0.284 176 Y C 1.584 177.305 175.900 -0.299 0.000 1.179 176 Y CA 1.934 59.869 58.100 -0.275 0.000 1.179 176 Y CB -0.368 37.826 38.460 -0.443 0.000 0.973 176 Y HN 0.064 nan 8.280 nan 0.000 0.519 177 F N -0.780 119.022 119.950 -0.246 0.000 2.335 177 F HA -0.007 4.518 4.527 -0.003 0.000 0.296 177 F C 2.088 177.685 175.800 -0.339 0.000 1.091 177 F CA 0.722 58.517 58.000 -0.340 0.000 1.399 177 F CB -0.716 38.188 39.000 -0.160 0.000 1.067 177 F HN -0.014 nan 8.300 nan 0.000 0.520 178 L N -0.371 120.690 121.223 -0.270 0.000 2.265 178 L HA -0.185 4.153 4.340 -0.003 0.000 0.215 178 L C 1.745 178.401 176.870 -0.357 0.000 1.117 178 L CA 0.951 55.425 54.840 -0.610 0.000 0.782 178 L CB -0.462 40.663 42.059 -1.556 0.000 0.914 178 L HN 0.098 nan 8.230 nan 0.000 0.441 179 D N -0.307 120.009 120.400 -0.140 0.000 2.149 179 D HA -0.064 4.574 4.640 -0.003 0.000 0.206 179 D C 1.069 177.339 176.300 -0.050 0.000 0.967 179 D CA 0.864 54.889 54.000 0.041 0.000 0.848 179 D CB -0.119 40.706 40.800 0.041 0.000 0.998 179 D HN 0.246 nan 8.370 nan 0.000 0.474 180 N N 1.438 120.035 118.700 -0.171 0.000 2.652 180 N HA 0.005 4.743 4.740 -0.003 0.000 0.259 180 N C 1.170 176.610 175.510 -0.116 0.000 1.240 180 N CA -0.021 52.930 53.050 -0.165 0.000 0.951 180 N CB 0.576 38.888 38.487 -0.292 0.000 1.281 180 N HN 0.081 nan 8.380 nan 0.000 0.507 181 L N 0.282 121.462 121.223 -0.073 0.000 2.291 181 L HA -0.039 4.299 4.340 -0.003 0.000 0.214 181 L C 1.346 178.193 176.870 -0.039 0.000 1.120 181 L CA 1.423 56.236 54.840 -0.045 0.000 0.799 181 L CB -0.030 42.008 42.059 -0.035 0.000 0.925 181 L HN 0.026 nan 8.230 nan 0.000 0.446 182 D N -0.675 119.700 120.400 -0.041 0.000 2.149 182 D HA -0.187 4.452 4.640 -0.003 0.000 0.201 182 D C 2.077 178.345 176.300 -0.053 0.000 0.972 182 D CA 1.184 55.164 54.000 -0.034 0.000 0.835 182 D CB 0.068 40.856 40.800 -0.021 0.000 0.966 182 D HN 0.399 nan 8.370 nan 0.000 0.476 183 K N -0.064 120.284 120.400 -0.086 0.000 2.365 183 K HA -0.036 4.282 4.320 -0.003 0.000 0.199 183 K C 1.186 177.616 176.600 -0.283 0.000 1.045 183 K CA 0.739 56.959 56.287 -0.111 0.000 0.962 183 K CB 0.057 32.510 32.500 -0.078 0.000 0.759 183 K HN 0.053 nan 8.250 nan 0.000 0.469 184 L N 0.889 121.909 121.223 -0.338 0.000 2.446 184 L HA 0.200 4.538 4.340 -0.003 0.000 0.219 184 L C 2.286 179.139 176.870 -0.029 0.000 1.116 184 L CA 1.196 55.745 54.840 -0.485 0.000 0.844 184 L CB -0.085 41.803 42.059 -0.285 0.000 0.970 184 L HN 0.427 nan 8.230 nan 0.000 0.457 185 G N -0.289 108.520 108.800 0.014 0.000 2.484 185 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.218 185 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.218 185 G C 0.720 175.658 174.900 0.064 0.000 1.130 185 G CA 0.575 45.710 45.100 0.057 0.000 0.784 185 G HN 0.223 nan 8.290 nan 0.000 0.543 186 V N -1.418 118.531 119.914 0.059 0.000 2.788 186 V HA 0.163 4.281 4.120 -0.003 0.000 0.307 186 V C -0.707 175.465 176.094 0.131 0.000 1.069 186 V CA -1.189 61.162 62.300 0.085 0.000 1.173 186 V CB 0.732 32.612 31.823 0.094 0.000 0.925 186 V HN 0.014 nan 8.190 nan 0.000 0.492 187 P HA -0.115 nan 4.420 nan 0.000 0.214 187 P C 0.197 177.579 177.300 0.137 0.000 1.169 187 P CA 1.669 64.832 63.100 0.106 0.000 0.908 187 P CB 0.013 31.755 31.700 0.070 0.000 0.791 188 D N -1.255 119.220 120.400 0.125 0.000 2.505 188 D HA 0.089 4.727 4.640 -0.003 0.000 0.242 188 D C -0.584 175.809 176.300 0.155 0.000 1.136 188 D CA -0.441 53.629 54.000 0.116 0.000 0.954 188 D CB -0.142 40.699 40.800 0.068 0.000 1.002 188 D HN 0.129 nan 8.370 nan 0.000 0.512 189 Y N 1.994 122.326 120.300 0.052 0.000 2.336 189 Y HA 0.352 4.900 4.550 -0.003 0.000 0.335 189 Y C -0.628 175.254 175.900 -0.030 0.000 1.046 189 Y CA -0.740 57.374 58.100 0.022 0.000 1.198 189 Y CB 0.448 38.939 38.460 0.053 0.000 1.182 189 Y HN 0.154 nan 8.280 nan 0.000 0.502 190 I N 9.840 130.181 120.570 -0.381 0.000 2.354 190 I HA 0.317 4.485 4.170 -0.003 0.000 0.286 190 I C -2.268 173.431 176.117 -0.697 0.000 1.007 190 I CA -2.220 58.788 61.300 -0.486 0.000 1.167 190 I CB 1.331 39.216 38.000 -0.191 0.000 1.320 190 I HN 0.538 nan 8.210 nan 0.000 0.458 191 P HA -0.027 nan 4.420 nan 0.000 0.265 191 P C -0.060 177.091 177.300 -0.248 0.000 1.187 191 P CA 0.124 62.887 63.100 -0.561 0.000 0.766 191 P CB 0.537 31.978 31.700 -0.431 0.000 0.820 192 S N 2.472 118.123 115.700 -0.082 0.000 2.655 192 S HA 0.098 4.566 4.470 -0.003 0.000 0.265 192 S C 1.238 175.748 174.600 -0.151 0.000 1.240 192 S CA -0.345 57.813 58.200 -0.070 0.000 0.986 192 S CB 0.557 63.767 63.200 0.017 0.000 0.985 192 S HN 0.351 nan 8.310 nan 0.000 0.562 193 Q N 0.067 119.779 119.800 -0.145 0.000 2.124 193 Q HA -0.125 4.213 4.340 -0.003 0.000 0.202 193 Q C 2.079 177.947 176.000 -0.220 0.000 0.977 193 Q CA 1.433 57.111 55.803 -0.208 0.000 0.850 193 Q CB -0.479 28.181 28.738 -0.130 0.000 0.901 193 Q HN 0.700 nan 8.270 nan 0.000 0.429 194 Q N 0.682 120.405 119.800 -0.127 0.000 2.119 194 Q HA -0.119 4.219 4.340 -0.003 0.000 0.201 194 Q C 1.459 177.390 176.000 -0.115 0.000 0.972 194 Q CA 1.070 56.800 55.803 -0.121 0.000 0.847 194 Q CB 0.043 28.752 28.738 -0.047 0.000 0.903 194 Q HN 0.431 nan 8.270 nan 0.000 0.433 195 D N -0.006 120.404 120.400 0.017 0.000 2.144 195 D HA -0.085 4.554 4.640 -0.003 0.000 0.200 195 D C 1.965 178.289 176.300 0.041 0.000 0.978 195 D CA 0.616 54.744 54.000 0.214 0.000 0.833 195 D CB -0.051 40.984 40.800 0.391 0.000 0.961 195 D HN 0.301 nan 8.370 nan 0.000 0.470 196 I N 0.779 121.179 120.570 -0.283 0.000 2.454 196 I HA -0.206 3.962 4.170 -0.003 0.000 0.254 196 I C 2.313 178.171 176.117 -0.432 0.000 1.156 196 I CA 0.551 61.466 61.300 -0.642 0.000 1.433 196 I CB -0.074 37.184 38.000 -1.235 0.000 1.082 196 I HN -0.045 nan 8.210 nan 0.000 0.432 197 L N -0.279 120.753 121.223 -0.318 0.000 2.156 197 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 197 L C 2.236 179.011 176.870 -0.158 0.000 1.095 197 L CA 1.015 55.716 54.840 -0.232 0.000 0.770 197 L CB -0.191 41.731 42.059 -0.228 0.000 0.914 197 L HN 0.229 nan 8.230 nan 0.000 0.439 198 L N -0.368 120.755 121.223 -0.167 0.000 2.446 198 L HA 0.165 4.503 4.340 -0.003 0.000 0.219 198 L C 1.376 178.306 176.870 0.099 0.000 1.116 198 L CA -0.021 54.733 54.840 -0.144 0.000 0.844 198 L CB -0.287 41.494 42.059 -0.463 0.000 0.970 198 L HN 0.046 nan 8.230 nan 0.000 0.457 199 A N 0.918 123.867 122.820 0.216 0.000 2.526 199 A HA 0.136 4.454 4.320 -0.003 0.000 0.267 199 A C 0.381 178.081 177.584 0.193 0.000 1.095 199 A CA 0.006 52.222 52.037 0.299 0.000 0.775 199 A CB -0.305 18.888 19.000 0.322 0.000 1.036 199 A HN 0.240 nan 8.150 nan 0.000 0.510 200 R N 2.138 122.742 120.500 0.173 0.000 2.390 200 R HA 0.517 4.855 4.340 -0.003 0.000 0.291 200 R C -0.224 176.129 176.300 0.089 0.000 1.070 200 R CA 0.298 56.469 56.100 0.118 0.000 1.014 200 R CB 0.256 30.623 30.300 0.112 0.000 1.007 200 R HN 0.682 nan 8.270 nan 0.000 0.466 201 R N 5.113 125.658 120.500 0.076 0.000 2.695 201 R HA 0.314 4.652 4.340 -0.003 0.000 0.288 201 R C -2.415 173.919 176.300 0.057 0.000 1.344 201 R CA -1.686 54.440 56.100 0.043 0.000 1.005 201 R CB 1.349 31.658 30.300 0.015 0.000 1.233 201 R HN 0.649 nan 8.270 nan 0.000 0.442 202 P HA -0.018 nan 4.420 nan 0.000 0.260 202 P C -0.783 176.570 177.300 0.089 0.000 1.185 202 P CA 0.209 63.352 63.100 0.071 0.000 0.763 202 P CB 0.969 32.705 31.700 0.059 0.000 0.776 203 T N 5.074 119.702 114.554 0.124 0.000 2.771 203 T HA 0.272 4.620 4.350 -0.003 0.000 0.291 203 T C 0.182 174.981 174.700 0.165 0.000 0.954 203 T CA -0.371 61.847 62.100 0.197 0.000 1.045 203 T CB 0.559 69.576 68.868 0.248 0.000 0.917 203 T HN 0.234 nan 8.240 nan 0.000 0.484 204 K N 2.313 122.821 120.400 0.179 0.000 2.324 204 K HA 0.688 5.006 4.320 -0.003 0.000 0.253 204 K C 0.531 177.167 176.600 0.060 0.000 0.932 204 K CA -0.401 55.948 56.287 0.104 0.000 0.799 204 K CB 1.944 34.495 32.500 0.085 0.000 1.154 204 K HN 0.944 nan 8.250 nan 0.000 0.425 205 G N 1.849 110.647 108.800 -0.004 0.000 2.681 205 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.220 205 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.220 205 G C -0.976 173.765 174.900 -0.265 0.000 1.353 205 G CA -0.753 44.302 45.100 -0.074 0.000 0.872 205 G HN 0.382 nan 8.290 nan 0.000 0.557 206 I N 1.614 122.031 120.570 -0.254 0.000 2.493 206 I HA 0.590 4.758 4.170 -0.003 0.000 0.298 206 I C -0.185 175.738 176.117 -0.322 0.000 0.998 206 I CA -0.896 60.251 61.300 -0.255 0.000 1.137 206 I CB 1.940 39.960 38.000 0.034 0.000 1.310 206 I HN 0.535 nan 8.210 nan 0.000 0.445 207 H N 4.333 123.469 119.070 0.109 0.000 2.658 207 H HA 0.387 4.942 4.556 -0.003 0.000 0.337 207 H C -0.833 174.465 175.328 -0.050 0.000 1.009 207 H CA -0.666 55.402 56.048 0.033 0.000 1.231 207 H CB 1.513 31.291 29.762 0.027 0.000 1.508 207 H HN 0.515 nan 8.280 nan 0.000 0.517 208 E N 2.120 122.284 120.200 -0.061 0.000 2.249 208 E HA 0.372 4.720 4.350 -0.003 0.000 0.280 208 E C -0.697 175.730 176.600 -0.289 0.000 1.016 208 E CA -0.518 55.645 56.400 -0.395 0.000 0.830 208 E CB 0.928 30.375 29.700 -0.421 0.000 1.081 208 E HN 0.520 nan 8.360 nan 0.000 0.395 209 T N 3.263 117.679 114.554 -0.231 0.000 2.876 209 T HA 0.360 4.708 4.350 -0.003 0.000 0.289 209 T C -0.984 173.806 174.700 0.150 0.000 1.014 209 T CA -0.713 61.352 62.100 -0.058 0.000 0.986 209 T CB 0.943 69.862 68.868 0.086 0.000 1.021 209 T HN 0.442 nan 8.240 nan 0.000 0.458 210 H N 2.064 121.160 119.070 0.043 0.000 2.762 210 H HA 0.508 5.062 4.556 -0.003 0.000 0.310 210 H C -1.022 174.383 175.328 0.127 0.000 1.004 210 H CA -1.001 55.060 56.048 0.021 0.000 1.267 210 H CB 0.771 30.527 29.762 -0.011 0.000 1.437 210 H HN 0.618 nan 8.280 nan 0.000 0.498 211 F N -0.061 120.020 119.950 0.218 0.000 2.576 211 F HA 0.604 5.129 4.527 -0.003 0.000 0.313 211 F C -0.628 175.332 175.800 0.267 0.000 1.078 211 F CA -1.037 57.062 58.000 0.165 0.000 0.921 211 F CB 1.397 40.430 39.000 0.055 0.000 1.232 211 F HN 0.086 nan 8.300 nan 0.000 0.459 212 T N 3.361 118.128 114.554 0.356 0.000 2.867 212 T HA 0.640 4.988 4.350 -0.003 0.000 0.282 212 T C -1.736 173.233 174.700 0.448 0.000 1.000 212 T CA -0.263 62.033 62.100 0.328 0.000 1.042 212 T CB 1.190 70.218 68.868 0.267 0.000 0.973 212 T HN 0.623 nan 8.240 nan 0.000 0.465 213 F N 2.219 122.293 119.950 0.207 0.000 2.639 213 F HA 0.346 4.871 4.527 -0.003 0.000 0.326 213 F C -0.371 175.515 175.800 0.142 0.000 1.150 213 F CA -1.290 56.780 58.000 0.116 0.000 1.057 213 F CB 0.946 39.922 39.000 -0.041 0.000 1.300 213 F HN 0.656 nan 8.300 nan 0.000 0.486 214 K N 4.964 125.075 120.400 -0.481 0.000 3.096 214 K HA -0.206 4.112 4.320 -0.003 0.000 0.266 214 K C -0.320 176.137 176.600 -0.239 0.000 1.043 214 K CA 1.140 57.145 56.287 -0.471 0.000 0.758 214 K CB -1.124 30.943 32.500 -0.722 0.000 1.260 214 K HN 0.848 nan 8.250 nan 0.000 0.481 215 D N -1.744 118.561 120.400 -0.158 0.000 3.059 215 D HA -0.214 4.424 4.640 -0.003 0.000 0.220 215 D C -0.238 175.873 176.300 -0.315 0.000 1.169 215 D CA 1.493 55.383 54.000 -0.184 0.000 0.902 215 D CB -0.954 39.756 40.800 -0.151 0.000 1.116 215 D HN 0.426 nan 8.370 nan 0.000 0.417 216 L N 0.591 121.644 121.223 -0.282 0.000 2.346 216 L HA 0.350 4.688 4.340 -0.003 0.000 0.274 216 L C 0.350 176.983 176.870 -0.395 0.000 1.007 216 L CA -0.823 53.774 54.840 -0.405 0.000 0.818 216 L CB 1.652 43.496 42.059 -0.358 0.000 1.284 216 L HN -0.055 nan 8.230 nan 0.000 0.424 217 H N 3.457 122.390 119.070 -0.229 0.000 2.787 217 H HA 0.254 4.808 4.556 -0.003 0.000 0.275 217 H C -0.719 174.401 175.328 -0.347 0.000 1.183 217 H CA -0.471 55.455 56.048 -0.203 0.000 1.290 217 H CB 0.222 29.879 29.762 -0.176 0.000 1.438 217 H HN 0.263 nan 8.280 nan 0.000 0.487 218 F N 2.897 122.677 119.950 -0.283 0.000 2.467 218 F HA 0.137 4.662 4.527 -0.003 0.000 0.362 218 F C 1.016 176.614 175.800 -0.336 0.000 1.090 218 F CA -0.081 57.663 58.000 -0.426 0.000 1.202 218 F CB 0.798 39.166 39.000 -1.054 0.000 1.113 218 F HN 0.073 nan 8.300 nan 0.000 0.541 219 K N 6.126 126.523 120.400 -0.005 0.000 2.419 219 K HA 0.286 4.604 4.320 -0.003 0.000 0.244 219 K C -0.573 176.123 176.600 0.159 0.000 1.045 219 K CA -0.199 56.119 56.287 0.051 0.000 1.004 219 K CB 1.469 34.040 32.500 0.118 0.000 1.376 219 K HN 0.714 nan 8.250 nan 0.000 0.460 220 M N 2.746 122.403 119.600 0.095 0.000 2.264 220 M HA 0.419 4.897 4.480 -0.003 0.000 0.352 220 M C -1.289 174.949 176.300 -0.103 0.000 1.173 220 M CA -0.511 54.906 55.300 0.195 0.000 1.075 220 M CB 0.592 33.425 32.600 0.387 0.000 1.621 220 M HN 0.262 nan 8.290 nan 0.000 0.457 221 F N 2.442 122.488 119.950 0.160 0.000 2.477 221 F HA 0.339 4.864 4.527 -0.003 0.000 0.335 221 F C -0.402 175.428 175.800 0.049 0.000 1.130 221 F CA -0.968 57.088 58.000 0.094 0.000 0.948 221 F CB 1.320 40.352 39.000 0.053 0.000 1.154 221 F HN 0.440 nan 8.300 nan 0.000 0.439 222 D N 3.272 123.784 120.400 0.186 0.000 2.256 222 D HA 0.546 5.184 4.640 -0.003 0.000 0.240 222 D C -0.977 175.342 176.300 0.031 0.000 1.062 222 D CA -0.318 53.757 54.000 0.124 0.000 0.832 222 D CB 1.522 42.440 40.800 0.197 0.000 1.135 222 D HN 0.348 nan 8.370 nan 0.000 0.484 223 V N 0.992 120.892 119.914 -0.023 0.000 3.103 223 V HA 0.956 5.074 4.120 -0.003 0.000 0.318 223 V C 0.733 176.892 176.094 0.109 0.000 1.114 223 V CA -0.824 61.463 62.300 -0.021 0.000 1.020 223 V CB 1.290 33.009 31.823 -0.173 0.000 1.085 223 V HN 0.526 nan 8.190 nan 0.000 0.446 224 G N 0.147 109.071 108.800 0.207 0.000 2.527 224 G HA2 0.469 4.427 3.960 -0.003 0.000 0.248 224 G HA3 0.469 4.427 3.960 -0.003 0.000 0.248 224 G C 0.781 175.896 174.900 0.358 0.000 1.231 224 G CA 0.006 45.241 45.100 0.224 0.000 0.838 224 G HN 1.475 nan 8.290 nan 0.000 0.570 225 G N -0.158 108.788 108.800 0.244 0.000 2.656 225 G HA2 0.125 4.084 3.960 -0.003 0.000 0.211 225 G HA3 0.125 4.084 3.960 -0.003 0.000 0.211 225 G C 0.789 175.772 174.900 0.139 0.000 1.137 225 G CA -0.032 45.229 45.100 0.268 0.000 0.802 225 G HN 0.563 nan 8.290 nan 0.000 0.527 226 Q N 0.131 119.977 119.800 0.076 0.000 2.474 226 Q HA 0.322 4.660 4.340 -0.003 0.000 0.256 226 Q C 1.570 177.534 176.000 -0.059 0.000 1.048 226 Q CA 0.093 55.907 55.803 0.019 0.000 0.922 226 Q CB 0.724 29.475 28.738 0.022 0.000 1.288 226 Q HN 0.209 nan 8.270 nan 0.000 0.484 227 R N 0.352 120.814 120.500 -0.063 0.000 2.096 227 R HA -0.190 4.148 4.340 -0.003 0.000 0.240 227 R C 1.951 178.170 176.300 -0.135 0.000 1.139 227 R CA 1.761 57.795 56.100 -0.110 0.000 0.952 227 R CB -0.476 29.791 30.300 -0.055 0.000 0.854 227 R HN 0.803 nan 8.270 nan 0.000 0.436 228 S N 0.279 115.930 115.700 -0.081 0.000 2.595 228 S HA -0.039 4.429 4.470 -0.003 0.000 0.235 228 S C 1.510 176.050 174.600 -0.100 0.000 0.974 228 S CA 0.744 58.898 58.200 -0.076 0.000 0.942 228 S CB 0.162 63.340 63.200 -0.036 0.000 0.766 228 S HN 0.215 nan 8.310 nan 0.000 0.536 229 E N 1.266 121.388 120.200 -0.130 0.000 2.340 229 E HA 0.190 4.538 4.350 -0.003 0.000 0.198 229 E C 1.984 178.393 176.600 -0.318 0.000 0.961 229 E CA 0.039 56.369 56.400 -0.117 0.000 0.905 229 E CB -0.001 29.700 29.700 0.001 0.000 0.884 229 E HN 0.581 nan 8.360 nan 0.000 0.491 230 R N 1.299 121.423 120.500 -0.625 0.000 2.152 230 R HA -0.138 4.200 4.340 -0.003 0.000 0.232 230 R C 2.325 177.993 176.300 -1.053 0.000 1.117 230 R CA 1.523 56.791 56.100 -1.388 0.000 0.981 230 R CB -0.255 29.325 30.300 -1.201 0.000 0.870 230 R HN 0.102 nan 8.270 nan 0.000 0.451 231 K N 1.374 121.437 120.400 -0.561 0.000 2.211 231 K HA -0.162 4.156 4.320 -0.003 0.000 0.204 231 K C 0.982 177.317 176.600 -0.442 0.000 1.047 231 K CA 1.519 57.560 56.287 -0.410 0.000 0.935 231 K CB -0.036 32.374 32.500 -0.149 0.000 0.728 231 K HN 0.092 nan 8.250 nan 0.000 0.452 232 K N -0.524 119.693 120.400 -0.305 0.000 2.476 232 K HA 0.007 4.325 4.320 -0.003 0.000 0.196 232 K C 0.702 177.251 176.600 -0.085 0.000 1.025 232 K CA 0.005 56.206 56.287 -0.144 0.000 1.138 232 K CB 0.065 32.547 32.500 -0.030 0.000 0.860 232 K HN 0.205 nan 8.250 nan 0.000 0.515 233 W N 0.296 121.196 121.300 -0.667 0.000 2.488 233 W HA 0.067 4.725 4.660 -0.004 0.000 0.304 233 W C 1.480 177.365 176.519 -1.056 0.000 1.175 233 W CA 0.033 56.979 57.345 -0.664 0.000 1.365 233 W CB -0.990 28.142 29.460 -0.546 0.000 1.131 233 W HN -0.027 nan 8.180 nan 0.000 0.520 234 F N 1.331 120.802 119.950 -0.798 0.000 2.184 234 F HA -0.228 4.298 4.527 -0.003 0.000 0.301 234 F C 1.940 177.292 175.800 -0.747 0.000 1.076 234 F CA 1.286 58.558 58.000 -1.213 0.000 1.295 234 F CB -1.772 36.840 39.000 -0.647 0.000 1.026 234 F HN -0.080 nan 8.300 nan 0.000 0.494 235 E N -0.452 119.571 120.200 -0.295 0.000 2.333 235 E HA -0.176 4.172 4.350 -0.003 0.000 0.200 235 E C 1.303 177.783 176.600 -0.200 0.000 1.010 235 E CA 1.374 57.663 56.400 -0.185 0.000 0.841 235 E CB -0.472 29.158 29.700 -0.116 0.000 0.757 235 E HN 0.600 nan 8.360 nan 0.000 0.508 236 C N -1.687 117.465 119.300 -0.246 0.000 2.994 236 C HA 0.410 4.868 4.460 -0.003 0.000 0.250 236 C C 0.763 175.778 174.990 0.042 0.000 1.814 236 C CA -0.900 58.005 59.018 -0.189 0.000 1.730 236 C CB -1.226 26.307 27.740 -0.346 0.000 3.258 236 C HN -0.002 nan 8.230 nan 0.000 0.472 237 F N 3.025 122.830 119.950 -0.241 0.000 2.797 237 F HA 0.176 4.700 4.527 -0.004 0.000 0.302 237 F C 1.286 176.992 175.800 -0.156 0.000 1.130 237 F CA -0.307 57.572 58.000 -0.202 0.000 1.387 237 F CB -0.272 38.385 39.000 -0.572 0.000 1.107 237 F HN 0.568 nan 8.300 nan 0.000 0.577 238 E N -0.999 119.235 120.200 0.058 0.000 2.197 238 E HA 0.499 4.847 4.350 -0.003 0.000 0.281 238 E C 0.815 177.520 176.600 0.174 0.000 0.995 238 E CA -0.335 56.201 56.400 0.227 0.000 0.808 238 E CB 1.427 31.265 29.700 0.230 0.000 1.093 238 E HN 0.145 nan 8.360 nan 0.000 0.394 239 G N 2.119 111.043 108.800 0.207 0.000 2.212 239 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.255 239 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.255 239 G C -0.124 174.856 174.900 0.134 0.000 1.062 239 G CA -0.041 45.143 45.100 0.140 0.000 0.815 239 G HN 0.440 nan 8.290 nan 0.000 0.497 240 V N 1.438 121.464 119.914 0.188 0.000 2.353 240 V HA 0.289 4.407 4.120 -0.003 0.000 0.264 240 V C 1.824 178.006 176.094 0.147 0.000 1.049 240 V CA 0.546 62.954 62.300 0.180 0.000 0.896 240 V CB 0.656 32.641 31.823 0.271 0.000 1.025 240 V HN 0.496 nan 8.190 nan 0.000 0.475 241 T N 3.070 117.684 114.554 0.099 0.000 2.708 241 T HA 0.070 4.418 4.350 -0.003 0.000 0.266 241 T C 0.729 175.472 174.700 0.072 0.000 1.037 241 T CA 1.534 63.675 62.100 0.068 0.000 1.146 241 T CB 0.119 69.002 68.868 0.024 0.000 0.865 241 T HN 0.846 nan 8.240 nan 0.000 0.435 242 A N -0.268 122.594 122.820 0.069 0.000 2.593 242 A HA 0.762 5.080 4.320 -0.003 0.000 0.290 242 A C -1.745 175.824 177.584 -0.025 0.000 1.126 242 A CA -0.822 51.239 52.037 0.040 0.000 0.695 242 A CB 1.271 20.311 19.000 0.067 0.000 1.290 242 A HN 0.292 nan 8.150 nan 0.000 0.414 243 I N 1.100 121.612 120.570 -0.097 0.000 2.512 243 I HA 0.338 4.506 4.170 -0.003 0.000 0.287 243 I C -1.143 174.880 176.117 -0.158 0.000 1.069 243 I CA -0.221 60.968 61.300 -0.184 0.000 1.056 243 I CB 1.801 39.560 38.000 -0.402 0.000 1.229 243 I HN 0.495 nan 8.210 nan 0.000 0.429 244 I N 6.412 126.853 120.570 -0.215 0.000 2.291 244 I HA 0.193 4.361 4.170 -0.003 0.000 0.290 244 I C -0.645 175.294 176.117 -0.297 0.000 1.050 244 I CA -0.374 60.677 61.300 -0.415 0.000 1.245 244 I CB 0.665 38.250 38.000 -0.692 0.000 1.405 244 I HN 0.396 nan 8.210 nan 0.000 0.478 245 F N 7.207 126.973 119.950 -0.307 0.000 2.371 245 F HA 0.358 4.884 4.527 -0.003 0.000 0.363 245 F C 0.363 176.044 175.800 -0.198 0.000 1.122 245 F CA -0.451 57.448 58.000 -0.169 0.000 1.129 245 F CB 0.366 39.393 39.000 0.046 0.000 1.173 245 F HN 0.389 nan 8.300 nan 0.000 0.489 246 C N 4.950 123.909 119.300 -0.568 0.000 2.534 246 C HA 0.774 5.232 4.460 -0.003 0.000 0.385 246 C C -0.154 174.567 174.990 -0.448 0.000 1.264 246 C CA -0.667 58.128 59.018 -0.372 0.000 2.342 246 C CB 0.747 28.335 27.740 -0.253 0.000 2.564 246 C HN 0.612 nan 8.230 nan 0.000 0.603 247 V N 1.468 121.232 119.914 -0.249 0.000 2.891 247 V HA 0.623 4.741 4.120 -0.003 0.000 0.304 247 V C -0.187 175.833 176.094 -0.123 0.000 1.171 247 V CA -0.541 61.640 62.300 -0.198 0.000 0.943 247 V CB 1.761 33.399 31.823 -0.309 0.000 1.037 247 V HN 1.052 nan 8.190 nan 0.000 0.427 248 A N 3.854 126.647 122.820 -0.046 0.000 2.279 248 A HA 0.645 4.963 4.320 -0.003 0.000 0.306 248 A C 0.865 178.470 177.584 0.034 0.000 1.300 248 A CA -0.293 51.746 52.037 0.003 0.000 0.925 248 A CB 0.253 19.272 19.000 0.031 0.000 1.152 248 A HN 0.916 nan 8.150 nan 0.000 0.544 249 L N 2.480 123.713 121.223 0.017 0.000 1.955 249 L HA -0.152 4.186 4.340 -0.003 0.000 0.213 249 L C 1.997 179.042 176.870 0.293 0.000 1.072 249 L CA 1.786 56.630 54.840 0.007 0.000 0.755 249 L CB -0.348 41.636 42.059 -0.125 0.000 0.888 249 L HN 0.840 nan 8.230 nan 0.000 0.432 250 S N -0.735 115.200 115.700 0.392 0.000 3.716 250 S HA 0.050 4.519 4.470 -0.003 0.000 0.254 250 S C -0.117 174.590 174.600 0.178 0.000 1.209 250 S CA -0.106 58.349 58.200 0.425 0.000 1.026 250 S CB 0.286 63.660 63.200 0.289 0.000 1.625 250 S HN 0.323 nan 8.310 nan 0.000 0.500 251 D N 0.047 120.554 120.400 0.178 0.000 2.601 251 D HA 0.076 4.714 4.640 -0.003 0.000 0.350 251 D C 0.512 176.818 176.300 0.011 0.000 1.386 251 D CA -0.241 53.781 54.000 0.036 0.000 0.929 251 D CB -0.151 40.693 40.800 0.073 0.000 1.456 251 D HN 0.666 nan 8.370 nan 0.000 0.430 252 Y N -0.212 120.120 120.300 0.053 0.000 2.578 252 Y HA 0.203 4.751 4.550 -0.003 0.000 0.297 252 Y C 0.872 176.735 175.900 -0.062 0.000 1.176 252 Y CA 0.886 58.979 58.100 -0.012 0.000 1.315 252 Y CB -0.192 38.311 38.460 0.072 0.000 1.031 252 Y HN -0.175 nan 8.280 nan 0.000 0.524 253 D N -1.730 118.382 120.400 -0.480 0.000 2.498 253 D HA 0.069 4.707 4.640 -0.003 0.000 0.223 253 D C 0.383 176.542 176.300 -0.235 0.000 1.125 253 D CA -0.148 53.641 54.000 -0.351 0.000 0.835 253 D CB -0.211 40.309 40.800 -0.466 0.000 1.086 253 D HN 0.426 nan 8.370 nan 0.000 0.510 254 Q N 0.369 120.041 119.800 -0.214 0.000 2.185 254 Q HA 0.559 4.898 4.340 -0.003 0.000 0.225 254 Q C 0.111 176.043 176.000 -0.112 0.000 0.983 254 Q CA -1.061 54.649 55.803 -0.154 0.000 0.950 254 Q CB 2.349 31.005 28.738 -0.137 0.000 1.176 254 Q HN 0.153 nan 8.270 nan 0.000 0.510 255 V N -2.380 117.487 119.914 -0.078 0.000 3.158 255 V HA 0.547 4.665 4.120 -0.003 0.000 0.315 255 V C -0.277 175.805 176.094 -0.020 0.000 1.148 255 V CA -1.227 61.044 62.300 -0.048 0.000 1.042 255 V CB 0.915 32.719 31.823 -0.031 0.000 1.101 255 V HN 0.618 nan 8.190 nan 0.000 0.448 256 L N 1.026 122.249 121.223 -0.000 0.000 2.452 256 L HA 0.199 4.537 4.340 -0.003 0.000 0.267 256 L C 1.485 178.368 176.870 0.022 0.000 1.188 256 L CA -0.262 54.588 54.840 0.017 0.000 0.821 256 L CB 0.655 42.731 42.059 0.027 0.000 1.102 256 L HN 0.859 nan 8.230 nan 0.000 0.470 257 M N 1.274 120.892 119.600 0.028 0.000 2.062 257 M HA -0.157 4.321 4.480 -0.003 0.000 0.259 257 M C 2.115 178.434 176.300 0.032 0.000 1.076 257 M CA 1.733 57.053 55.300 0.034 0.000 1.122 257 M CB -0.359 32.263 32.600 0.038 0.000 1.312 257 M HN 0.665 nan 8.290 nan 0.000 0.412 258 E N -0.473 119.744 120.200 0.028 0.000 2.031 258 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 258 E C 0.238 176.852 176.600 0.023 0.000 0.994 258 E CA 1.690 58.104 56.400 0.023 0.000 0.800 258 E CB -1.179 28.532 29.700 0.017 0.000 0.752 258 E HN 0.634 nan 8.360 nan 0.000 0.447 259 D N 0.565 120.979 120.400 0.024 0.000 2.493 259 D HA 0.081 4.719 4.640 -0.003 0.000 0.235 259 D C 0.071 176.385 176.300 0.023 0.000 1.117 259 D CA -0.465 53.549 54.000 0.024 0.000 0.930 259 D CB 0.388 41.203 40.800 0.025 0.000 1.010 259 D HN -0.166 nan 8.370 nan 0.000 0.514 260 R N 2.421 122.936 120.500 0.024 0.000 2.479 260 R HA -0.111 4.227 4.340 -0.003 0.000 0.212 260 R C 0.694 177.005 176.300 0.018 0.000 1.367 260 R CA 0.626 56.741 56.100 0.024 0.000 1.290 260 R CB -0.616 29.702 30.300 0.030 0.000 0.876 260 R HN 0.730 nan 8.270 nan 0.000 0.486 261 Q N -3.223 116.587 119.800 0.017 0.000 2.104 261 Q HA 0.123 4.461 4.340 -0.003 0.000 0.240 261 Q C -0.041 175.967 176.000 0.014 0.000 0.743 261 Q CA -0.178 55.633 55.803 0.015 0.000 0.920 261 Q CB 0.226 28.977 28.738 0.021 0.000 1.198 261 Q HN -0.140 nan 8.270 nan 0.000 0.465 262 T N 3.111 117.678 114.554 0.021 0.000 2.897 262 T HA 0.132 4.481 4.350 -0.003 0.000 0.294 262 T C -0.179 174.514 174.700 -0.012 0.000 1.004 262 T CA -0.277 61.842 62.100 0.031 0.000 1.106 262 T CB 0.788 69.689 68.868 0.054 0.000 0.949 262 T HN 0.188 nan 8.240 nan 0.000 0.520 263 N N 2.303 120.962 118.700 -0.069 0.000 2.470 263 N HA 0.058 4.796 4.740 -0.003 0.000 0.268 263 N C 1.310 176.744 175.510 -0.126 0.000 1.136 263 N CA -0.148 52.766 53.050 -0.227 0.000 0.961 263 N CB 0.600 38.669 38.487 -0.696 0.000 1.067 263 N HN 0.505 nan 8.380 nan 0.000 0.468 264 R N 2.456 122.910 120.500 -0.077 0.000 2.127 264 R HA -0.187 4.151 4.340 -0.003 0.000 0.238 264 R C 1.693 178.034 176.300 0.069 0.000 1.134 264 R CA 1.490 57.596 56.100 0.009 0.000 0.975 264 R CB -0.104 30.200 30.300 0.007 0.000 0.865 264 R HN 0.590 nan 8.270 nan 0.000 0.447 265 M N -0.309 119.309 119.600 0.031 0.000 2.200 265 M HA -0.081 4.397 4.480 -0.003 0.000 0.265 265 M C 1.611 178.058 176.300 0.245 0.000 1.066 265 M CA 1.711 57.107 55.300 0.159 0.000 1.127 265 M CB -0.092 32.575 32.600 0.111 0.000 1.379 265 M HN 0.043 nan 8.290 nan 0.000 0.420 266 H N 0.368 119.463 119.070 0.042 0.000 2.352 266 H HA -0.100 4.454 4.556 -0.003 0.000 0.299 266 H C 2.100 177.472 175.328 0.072 0.000 1.097 266 H CA 1.692 57.758 56.048 0.031 0.000 1.311 266 H CB -0.575 29.192 29.762 0.009 0.000 1.377 266 H HN 0.416 nan 8.280 nan 0.000 0.504 267 E N 0.598 120.933 120.200 0.225 0.000 2.012 267 E HA -0.138 4.210 4.350 -0.003 0.000 0.197 267 E C 2.414 179.169 176.600 0.259 0.000 1.007 267 E CA 1.185 57.703 56.400 0.196 0.000 0.816 267 E CB -0.333 29.466 29.700 0.164 0.000 0.762 267 E HN 0.305 nan 8.360 nan 0.000 0.451 268 S N 0.909 116.806 115.700 0.329 0.000 2.393 268 S HA -0.258 4.210 4.470 -0.003 0.000 0.234 268 S C 2.034 176.943 174.600 0.515 0.000 1.064 268 S CA 1.877 60.391 58.200 0.524 0.000 1.088 268 S CB -0.312 63.245 63.200 0.594 0.000 0.939 268 S HN 0.237 nan 8.310 nan 0.000 0.448 269 M N 0.712 120.422 119.600 0.184 0.000 2.066 269 M HA -0.142 4.336 4.480 -0.003 0.000 0.259 269 M C 2.246 178.557 176.300 0.017 0.000 1.074 269 M CA 1.626 56.812 55.300 -0.190 0.000 1.114 269 M CB -0.410 32.011 32.600 -0.298 0.000 1.306 269 M HN 0.121 nan 8.290 nan 0.000 0.411 270 K N 0.107 120.537 120.400 0.051 0.000 2.113 270 K HA -0.205 4.113 4.320 -0.003 0.000 0.208 270 K C 1.812 178.479 176.600 0.112 0.000 1.047 270 K CA 1.222 57.543 56.287 0.058 0.000 0.928 270 K CB -0.420 32.117 32.500 0.061 0.000 0.716 270 K HN 0.158 nan 8.250 nan 0.000 0.446 271 L N 0.245 121.596 121.223 0.212 0.000 2.027 271 L HA -0.106 4.232 4.340 -0.003 0.000 0.206 271 L C 1.988 178.977 176.870 0.199 0.000 1.074 271 L CA 1.524 56.544 54.840 0.300 0.000 0.745 271 L CB -0.538 41.820 42.059 0.498 0.000 0.898 271 L HN 0.093 nan 8.230 nan 0.000 0.433 272 F N 0.724 120.619 119.950 -0.090 0.000 2.134 272 F HA -0.189 4.336 4.527 -0.003 0.000 0.299 272 F C 2.259 177.898 175.800 -0.268 0.000 1.097 272 F CA 1.859 59.528 58.000 -0.551 0.000 1.264 272 F CB -0.656 38.179 39.000 -0.274 0.000 1.001 272 F HN 0.421 nan 8.300 nan 0.000 0.479 273 D N -0.633 119.673 120.400 -0.157 0.000 2.103 273 D HA -0.274 4.364 4.640 -0.003 0.000 0.190 273 D C 2.449 178.631 176.300 -0.196 0.000 0.997 273 D CA 2.166 56.036 54.000 -0.216 0.000 0.833 273 D CB -0.570 40.180 40.800 -0.084 0.000 0.961 273 D HN 0.277 nan 8.370 nan 0.000 0.447 274 S N -1.253 114.408 115.700 -0.065 0.000 2.359 274 S HA -0.207 4.261 4.470 -0.003 0.000 0.223 274 S C 2.029 176.642 174.600 0.023 0.000 1.039 274 S CA 1.520 59.730 58.200 0.016 0.000 1.042 274 S CB -0.579 62.689 63.200 0.113 0.000 0.915 274 S HN 0.323 nan 8.310 nan 0.000 0.439 275 I N 1.386 121.957 120.570 0.001 0.000 2.142 275 I HA -0.135 4.033 4.170 -0.003 0.000 0.240 275 I C 2.855 178.917 176.117 -0.092 0.000 1.078 275 I CA 1.211 62.529 61.300 0.031 0.000 1.343 275 I CB -1.141 36.836 38.000 -0.038 0.000 1.046 275 I HN 0.584 nan 8.210 nan 0.000 0.405 276 C N 1.541 120.576 119.300 -0.443 0.000 2.385 276 C HA -0.224 4.234 4.460 -0.003 0.000 0.275 276 C C 2.016 176.887 174.990 -0.199 0.000 1.207 276 C CA 1.412 60.126 59.018 -0.506 0.000 1.760 276 C CB -1.412 25.732 27.740 -0.994 0.000 2.051 276 C HN 0.515 nan 8.230 nan 0.000 0.467 277 N N 1.557 120.167 118.700 -0.150 0.000 2.455 277 N HA 0.101 4.840 4.740 -0.003 0.000 0.258 277 N C -0.612 174.899 175.510 0.001 0.000 1.158 277 N CA 0.164 53.174 53.050 -0.066 0.000 0.893 277 N CB -0.528 37.911 38.487 -0.080 0.000 1.173 277 N HN 0.597 nan 8.380 nan 0.000 0.503 278 N N 1.442 120.183 118.700 0.067 0.000 2.419 278 N HA 0.108 4.846 4.740 -0.003 0.000 0.277 278 N C 0.975 176.480 175.510 -0.007 0.000 1.006 278 N CA -0.290 52.797 53.050 0.062 0.000 0.923 278 N CB 1.058 39.603 38.487 0.096 0.000 1.140 278 N HN -0.147 nan 8.380 nan 0.000 0.488 279 K N 2.528 122.902 120.400 -0.044 0.000 2.281 279 K HA -0.147 4.171 4.320 -0.003 0.000 0.203 279 K C 1.325 177.810 176.600 -0.191 0.000 1.046 279 K CA 0.885 57.102 56.287 -0.117 0.000 0.938 279 K CB -0.055 32.344 32.500 -0.168 0.000 0.737 279 K HN 0.641 nan 8.250 nan 0.000 0.458 280 W N 0.203 121.271 121.300 -0.387 0.000 2.392 280 W HA -0.125 4.533 4.660 -0.003 0.000 0.279 280 W C 0.841 177.016 176.519 -0.573 0.000 1.225 280 W CA 0.602 57.622 57.345 -0.543 0.000 1.233 280 W CB -0.183 28.788 29.460 -0.815 0.000 1.122 280 W HN -0.051 nan 8.180 nan 0.000 0.561 281 F N -0.403 119.623 119.950 0.127 0.000 2.772 281 F HA 0.170 4.695 4.527 -0.003 0.000 0.302 281 F C 1.908 177.709 175.800 0.003 0.000 1.136 281 F CA 0.013 58.035 58.000 0.036 0.000 1.322 281 F CB -1.386 37.591 39.000 -0.039 0.000 0.967 281 F HN -0.226 nan 8.300 nan 0.000 0.513 282 T N -3.110 111.493 114.554 0.082 0.000 2.759 282 T HA -0.171 4.177 4.350 -0.003 0.000 0.269 282 T C 0.698 175.429 174.700 0.052 0.000 1.042 282 T CA 1.504 63.626 62.100 0.037 0.000 1.140 282 T CB -0.121 68.733 68.868 -0.022 0.000 0.864 282 T HN 0.130 nan 8.240 nan 0.000 0.455 283 D N 1.825 122.265 120.400 0.066 0.000 3.018 283 D HA 0.306 4.944 4.640 -0.003 0.000 0.331 283 D C -0.733 175.628 176.300 0.100 0.000 1.334 283 D CA -0.090 53.949 54.000 0.065 0.000 0.900 283 D CB 0.814 41.636 40.800 0.037 0.000 1.059 283 D HN 0.310 nan 8.370 nan 0.000 0.498 284 T N -0.019 114.613 114.554 0.131 0.000 2.921 284 T HA 0.227 4.575 4.350 -0.003 0.000 0.297 284 T C 0.104 174.873 174.700 0.115 0.000 1.013 284 T CA -0.560 61.625 62.100 0.141 0.000 0.990 284 T CB 1.943 70.948 68.868 0.228 0.000 1.023 284 T HN -0.175 nan 8.240 nan 0.000 0.447 285 S N 2.937 118.708 115.700 0.118 0.000 2.481 285 S HA 0.275 4.743 4.470 -0.003 0.000 0.282 285 S C 0.203 174.886 174.600 0.139 0.000 1.243 285 S CA -0.407 57.908 58.200 0.192 0.000 1.078 285 S CB -0.303 62.989 63.200 0.153 0.000 0.916 285 S HN 0.493 nan 8.310 nan 0.000 0.495 286 I N 4.549 125.208 120.570 0.147 0.000 2.328 286 I HA 0.327 4.495 4.170 -0.003 0.000 0.287 286 I C -0.842 175.365 176.117 0.149 0.000 1.012 286 I CA -0.485 60.850 61.300 0.058 0.000 1.195 286 I CB 0.735 38.722 38.000 -0.022 0.000 1.350 286 I HN 0.442 nan 8.210 nan 0.000 0.464 287 I N 7.425 128.060 120.570 0.109 0.000 2.404 287 I HA 0.315 4.483 4.170 -0.003 0.000 0.293 287 I C -0.542 175.590 176.117 0.024 0.000 0.992 287 I CA -0.551 60.824 61.300 0.124 0.000 1.149 287 I CB 1.713 39.761 38.000 0.080 0.000 1.315 287 I HN 0.330 nan 8.210 nan 0.000 0.446 288 L N 6.951 128.221 121.223 0.080 0.000 2.287 288 L HA 0.612 4.950 4.340 -0.003 0.000 0.287 288 L C -1.474 175.481 176.870 0.141 0.000 1.022 288 L CA 0.088 54.933 54.840 0.009 0.000 0.814 288 L CB 0.379 42.326 42.059 -0.186 0.000 1.217 288 L HN 0.199 nan 8.230 nan 0.000 0.420 289 F N 5.799 125.643 119.950 -0.177 0.000 2.415 289 F HA 0.420 4.945 4.527 -0.003 0.000 0.348 289 F C 0.033 175.640 175.800 -0.323 0.000 1.119 289 F CA -1.090 56.784 58.000 -0.209 0.000 1.069 289 F CB 1.453 40.340 39.000 -0.189 0.000 1.124 289 F HN 0.311 nan 8.300 nan 0.000 0.472 290 L N 4.429 125.499 121.223 -0.255 0.000 2.407 290 L HA 0.245 4.583 4.340 -0.003 0.000 0.261 290 L C 0.317 177.069 176.870 -0.196 0.000 1.108 290 L CA -0.502 54.100 54.840 -0.397 0.000 0.995 290 L CB -0.146 41.422 42.059 -0.817 0.000 1.349 290 L HN 0.496 nan 8.230 nan 0.000 0.423 291 N N 1.959 120.600 118.700 -0.099 0.000 2.326 291 N HA 0.046 4.784 4.740 -0.003 0.000 0.239 291 N C 0.089 175.614 175.510 0.025 0.000 1.301 291 N CA 0.105 53.142 53.050 -0.021 0.000 0.909 291 N CB 0.448 38.934 38.487 -0.000 0.000 1.156 291 N HN 0.265 nan 8.380 nan 0.000 0.462 292 K N -1.118 119.316 120.400 0.057 0.000 3.244 292 K HA -0.232 4.086 4.320 -0.003 0.000 0.270 292 K C 0.603 177.317 176.600 0.189 0.000 1.016 292 K CA 1.008 57.356 56.287 0.102 0.000 0.754 292 K CB -0.968 31.595 32.500 0.105 0.000 1.326 292 K HN 0.687 nan 8.250 nan 0.000 0.465 293 K N -0.199 120.316 120.400 0.191 0.000 2.062 293 K HA -0.152 4.166 4.320 -0.003 0.000 0.205 293 K C 1.386 178.124 176.600 0.230 0.000 1.051 293 K CA 1.451 57.928 56.287 0.317 0.000 0.941 293 K CB -0.059 32.630 32.500 0.315 0.000 0.719 293 K HN 0.370 nan 8.250 nan 0.000 0.440 294 D N 2.360 122.819 120.400 0.098 0.000 2.104 294 D HA -0.228 4.410 4.640 -0.003 0.000 0.194 294 D C 2.142 178.480 176.300 0.063 0.000 0.994 294 D CA 1.255 55.271 54.000 0.026 0.000 0.830 294 D CB -0.565 40.234 40.800 -0.002 0.000 0.959 294 D HN 0.319 nan 8.370 nan 0.000 0.452 295 L N -0.789 120.499 121.223 0.107 0.000 2.017 295 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 295 L C 2.735 179.702 176.870 0.163 0.000 1.073 295 L CA 1.087 55.994 54.840 0.111 0.000 0.745 295 L CB -0.607 41.519 42.059 0.113 0.000 0.894 295 L HN -0.060 nan 8.230 nan 0.000 0.432 296 F N 1.357 121.390 119.950 0.137 0.000 2.126 296 F HA -0.246 4.279 4.527 -0.003 0.000 0.299 296 F C 2.365 178.293 175.800 0.214 0.000 1.096 296 F CA 1.724 59.858 58.000 0.222 0.000 1.255 296 F CB -0.209 38.958 39.000 0.278 0.000 0.997 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 E N -0.271 119.982 120.200 0.089 0.000 2.070 297 E HA -0.270 4.078 4.350 -0.003 0.000 0.197 297 E C 1.925 178.458 176.600 -0.111 0.000 1.004 297 E CA 1.791 58.154 56.400 -0.061 0.000 0.805 297 E CB -0.235 29.354 29.700 -0.184 0.000 0.744 297 E HN 0.390 nan 8.360 nan 0.000 0.451 298 E N 0.128 120.288 120.200 -0.067 0.000 2.371 298 E HA -0.074 4.274 4.350 -0.003 0.000 0.194 298 E C 1.541 178.108 176.600 -0.056 0.000 1.012 298 E CA 0.525 56.896 56.400 -0.049 0.000 0.860 298 E CB 0.181 29.872 29.700 -0.015 0.000 0.811 298 E HN -0.048 nan 8.360 nan 0.000 0.502 299 K N 0.585 120.935 120.400 -0.083 0.000 2.044 299 K HA -0.011 4.307 4.320 -0.003 0.000 0.204 299 K C 1.643 178.213 176.600 -0.050 0.000 1.049 299 K CA 1.003 57.260 56.287 -0.049 0.000 0.945 299 K CB -0.244 32.273 32.500 0.028 0.000 0.724 299 K HN 0.181 nan 8.250 nan 0.000 0.440 300 I N -0.230 120.204 120.570 -0.227 0.000 2.502 300 I HA -0.304 3.864 4.170 -0.003 0.000 0.258 300 I C 1.690 177.783 176.117 -0.040 0.000 1.172 300 I CA 1.240 62.444 61.300 -0.160 0.000 1.430 300 I CB -0.412 37.401 38.000 -0.311 0.000 1.086 300 I HN 0.020 nan 8.210 nan 0.000 0.440 301 K N 1.318 121.691 120.400 -0.045 0.000 1.977 301 K HA -0.211 4.107 4.320 -0.003 0.000 0.218 301 K C 2.286 178.890 176.600 0.006 0.000 1.051 301 K CA 1.732 58.011 56.287 -0.015 0.000 0.953 301 K CB -0.244 32.245 32.500 -0.018 0.000 0.727 301 K HN 0.259 nan 8.250 nan 0.000 0.445 302 K N 0.863 121.268 120.400 0.007 0.000 2.057 302 K HA 0.034 4.352 4.320 -0.003 0.000 0.209 302 K C 0.704 177.326 176.600 0.036 0.000 1.028 302 K CA 0.432 56.727 56.287 0.014 0.000 0.950 302 K CB -0.153 32.346 32.500 -0.002 0.000 0.784 302 K HN -0.049 nan 8.250 nan 0.000 0.448 303 S N 3.746 119.470 115.700 0.040 0.000 2.443 303 S HA 0.158 4.626 4.470 -0.003 0.000 0.284 303 S C -2.400 172.325 174.600 0.207 0.000 1.206 303 S CA -1.379 56.867 58.200 0.076 0.000 1.074 303 S CB 0.628 63.820 63.200 -0.012 0.000 0.963 303 S HN 0.161 nan 8.310 nan 0.000 0.501 304 P HA 0.067 nan 4.420 nan 0.000 0.274 304 P C 0.678 178.178 177.300 0.333 0.000 1.231 304 P CA -0.581 62.650 63.100 0.219 0.000 0.790 304 P CB 0.710 32.500 31.700 0.150 0.000 0.951 305 L N 2.909 124.267 121.223 0.225 0.000 2.633 305 L HA -0.061 4.277 4.340 -0.003 0.000 0.235 305 L C 1.815 178.856 176.870 0.285 0.000 1.163 305 L CA 1.925 56.836 54.840 0.117 0.000 0.859 305 L CB -1.535 40.502 42.059 -0.038 0.000 0.973 305 L HN 0.437 nan 8.230 nan 0.000 0.451 306 T N -4.486 110.247 114.554 0.298 0.000 3.088 306 T HA 0.007 4.355 4.350 -0.003 0.000 0.259 306 T C 1.911 176.738 174.700 0.211 0.000 1.122 306 T CA 0.626 62.889 62.100 0.272 0.000 1.095 306 T CB -0.483 68.507 68.868 0.204 0.000 0.930 306 T HN 0.341 nan 8.240 nan 0.000 0.508 307 I N 0.209 120.904 120.570 0.209 0.000 2.567 307 I HA -0.119 4.049 4.170 -0.003 0.000 0.257 307 I C 2.531 178.703 176.117 0.091 0.000 1.184 307 I CA 0.594 61.978 61.300 0.140 0.000 1.451 307 I CB -0.199 37.878 38.000 0.128 0.000 1.089 307 I HN 0.464 nan 8.210 nan 0.000 0.441 308 C N -0.556 118.805 119.300 0.102 0.000 2.598 308 C HA 0.060 4.518 4.460 -0.003 0.000 0.291 308 C C 0.546 175.490 174.990 -0.076 0.000 1.437 308 C CA -0.207 58.743 59.018 -0.113 0.000 1.864 308 C CB -0.187 27.377 27.740 -0.295 0.000 2.068 308 C HN 0.292 nan 8.230 nan 0.000 0.618 309 Y N 1.440 121.905 120.300 0.275 0.000 2.593 309 Y HA 0.354 4.902 4.550 -0.003 0.000 0.331 309 Y C -1.810 174.237 175.900 0.245 0.000 0.986 309 Y CA -2.328 55.933 58.100 0.269 0.000 1.262 309 Y CB 0.090 38.749 38.460 0.331 0.000 1.098 309 Y HN 0.293 nan 8.280 nan 0.000 0.506 310 P HA -0.189 nan 4.420 nan 0.000 0.219 310 P C 1.119 178.538 177.300 0.200 0.000 1.146 310 P CA 1.377 64.606 63.100 0.216 0.000 0.808 310 P CB 0.384 32.177 31.700 0.155 0.000 0.779 311 E N -1.162 119.177 120.200 0.231 0.000 2.502 311 E HA -0.134 4.214 4.350 -0.003 0.000 0.194 311 E C -0.074 176.626 176.600 0.167 0.000 1.062 311 E CA -0.135 56.369 56.400 0.174 0.000 0.867 311 E CB -0.843 28.957 29.700 0.167 0.000 0.888 311 E HN 0.304 nan 8.360 nan 0.000 0.510 312 Y N 1.721 122.048 120.300 0.046 0.000 2.486 312 Y HA 0.381 4.929 4.550 -0.004 0.000 0.348 312 Y C 0.817 176.637 175.900 -0.134 0.000 1.000 312 Y CA -0.648 57.348 58.100 -0.173 0.000 1.253 312 Y CB 0.902 39.249 38.460 -0.189 0.000 1.140 312 Y HN 0.024 nan 8.280 nan 0.000 0.526 313 A N 4.936 127.450 122.820 -0.511 0.000 2.387 313 A HA 0.379 4.697 4.320 -0.003 0.000 0.234 313 A C 1.261 178.455 177.584 -0.650 0.000 1.253 313 A CA 0.286 52.049 52.037 -0.456 0.000 0.894 313 A CB -0.717 18.147 19.000 -0.227 0.000 0.963 313 A HN 0.896 nan 8.150 nan 0.000 0.508 314 G N 0.245 108.294 108.800 -1.251 0.000 2.570 314 G HA2 0.385 4.343 3.960 -0.003 0.000 0.276 314 G HA3 0.385 4.343 3.960 -0.003 0.000 0.276 314 G C 0.435 174.964 174.900 -0.618 0.000 1.346 314 G CA 0.418 45.000 45.100 -0.864 0.000 1.034 314 G HN 0.654 nan 8.290 nan 0.000 0.512 315 S N -0.853 114.714 115.700 -0.222 0.000 2.646 315 S HA 0.280 4.749 4.470 -0.003 0.000 0.276 315 S C 0.023 174.675 174.600 0.086 0.000 1.222 315 S CA -0.914 57.246 58.200 -0.067 0.000 1.014 315 S CB 1.347 64.533 63.200 -0.024 0.000 0.991 315 S HN 0.446 nan 8.310 nan 0.000 0.533 316 N N 2.018 120.766 118.700 0.080 0.000 3.298 316 N HA 0.248 4.986 4.740 -0.003 0.000 0.292 316 N C -0.863 174.694 175.510 0.078 0.000 1.271 316 N CA 0.022 53.142 53.050 0.117 0.000 1.184 316 N CB 0.337 38.877 38.487 0.087 0.000 1.452 316 N HN 0.592 nan 8.380 nan 0.000 0.534 317 T N -0.436 114.178 114.554 0.100 0.000 2.893 317 T HA 0.117 4.465 4.350 -0.003 0.000 0.291 317 T C 0.958 175.742 174.700 0.139 0.000 1.028 317 T CA -0.544 61.612 62.100 0.095 0.000 0.995 317 T CB 1.881 70.796 68.868 0.078 0.000 1.051 317 T HN 0.232 nan 8.240 nan 0.000 0.470 318 Y N 2.307 122.636 120.300 0.048 0.000 2.030 318 Y HA -0.280 4.268 4.550 -0.003 0.000 0.272 318 Y C 2.311 178.287 175.900 0.127 0.000 1.185 318 Y CA 2.137 60.312 58.100 0.126 0.000 1.120 318 Y CB -0.126 38.377 38.460 0.071 0.000 0.955 318 Y HN 0.684 nan 8.280 nan 0.000 0.495 319 E N 0.466 120.637 120.200 -0.048 0.000 2.019 319 E HA -0.250 4.098 4.350 -0.003 0.000 0.208 319 E C 2.090 178.614 176.600 -0.126 0.000 1.030 319 E CA 1.825 58.129 56.400 -0.160 0.000 0.856 319 E CB -0.618 29.071 29.700 -0.019 0.000 0.781 319 E HN 0.699 nan 8.360 nan 0.000 0.471 320 E N 1.224 121.423 120.200 -0.002 0.000 2.019 320 E HA -0.262 4.086 4.350 -0.003 0.000 0.208 320 E C 2.155 178.814 176.600 0.097 0.000 1.030 320 E CA 1.481 57.921 56.400 0.066 0.000 0.856 320 E CB -0.974 28.795 29.700 0.115 0.000 0.781 320 E HN 0.227 nan 8.360 nan 0.000 0.471 321 A N 2.447 125.350 122.820 0.139 0.000 1.881 321 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 321 A C 2.649 180.251 177.584 0.028 0.000 1.215 321 A CA 3.490 55.578 52.037 0.084 0.000 0.648 321 A CB -1.285 17.842 19.000 0.212 0.000 0.832 321 A HN 0.477 nan 8.150 nan 0.000 0.455 322 A N -0.626 122.176 122.820 -0.028 0.000 1.986 322 A HA 0.046 4.364 4.320 -0.003 0.000 0.220 322 A C 2.474 180.069 177.584 0.019 0.000 1.171 322 A CA 2.543 54.495 52.037 -0.141 0.000 0.640 322 A CB -1.018 17.703 19.000 -0.464 0.000 0.811 322 A HN 1.303 nan 8.150 nan 0.000 0.451 323 A N -1.961 120.846 122.820 -0.022 0.000 1.930 323 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 323 A C 2.113 179.745 177.584 0.080 0.000 1.175 323 A CA 1.558 53.623 52.037 0.045 0.000 0.627 323 A CB -0.658 18.356 19.000 0.024 0.000 0.815 323 A HN 0.676 nan 8.150 nan 0.000 0.443 324 Y N 0.429 120.681 120.300 -0.080 0.000 2.200 324 Y HA -0.091 4.457 4.550 -0.003 0.000 0.290 324 Y C 1.965 177.754 175.900 -0.184 0.000 1.137 324 Y CA 1.426 59.439 58.100 -0.144 0.000 1.163 324 Y CB -0.220 38.071 38.460 -0.282 0.000 0.988 324 Y HN 0.260 nan 8.280 nan 0.000 0.518 325 I N 0.015 120.495 120.570 -0.150 0.000 2.315 325 I HA -0.314 3.854 4.170 -0.003 0.000 0.248 325 I C 2.506 178.600 176.117 -0.038 0.000 1.117 325 I CA 1.688 62.911 61.300 -0.129 0.000 1.404 325 I CB -0.423 37.537 38.000 -0.067 0.000 1.071 325 I HN 0.304 nan 8.210 nan 0.000 0.419 326 Q N 0.310 120.075 119.800 -0.058 0.000 2.119 326 Q HA -0.262 4.076 4.340 -0.003 0.000 0.201 326 Q C 2.542 178.525 176.000 -0.028 0.000 0.972 326 Q CA 2.021 57.789 55.803 -0.058 0.000 0.847 326 Q CB -0.200 28.560 28.738 0.038 0.000 0.903 326 Q HN 0.648 nan 8.270 nan 0.000 0.433 327 C N 0.553 119.808 119.300 -0.075 0.000 2.446 327 C HA -0.072 4.386 4.460 -0.003 0.000 0.277 327 C C 2.579 177.475 174.990 -0.158 0.000 1.275 327 C CA 0.890 59.847 59.018 -0.102 0.000 1.727 327 C CB -0.711 26.960 27.740 -0.114 0.000 2.010 327 C HN 0.558 nan 8.230 nan 0.000 0.486 328 Q N -0.665 118.957 119.800 -0.297 0.000 2.291 328 Q HA -0.071 4.267 4.340 -0.003 0.000 0.205 328 Q C 1.819 177.704 176.000 -0.191 0.000 0.970 328 Q CA 1.512 57.111 55.803 -0.340 0.000 0.876 328 Q CB -0.392 27.996 28.738 -0.584 0.000 0.935 328 Q HN 0.833 nan 8.270 nan 0.000 0.455 329 F N 0.693 120.551 119.950 -0.154 0.000 2.317 329 F HA 0.017 4.542 4.527 -0.003 0.000 0.293 329 F C 2.142 177.976 175.800 0.057 0.000 1.085 329 F CA 0.550 58.499 58.000 -0.084 0.000 1.390 329 F CB 0.298 39.114 39.000 -0.307 0.000 1.077 329 F HN 0.047 nan 8.300 nan 0.000 0.517 330 E N -0.137 120.162 120.200 0.165 0.000 2.347 330 E HA -0.215 4.133 4.350 -0.003 0.000 0.196 330 E C 1.237 177.879 176.600 0.071 0.000 1.008 330 E CA 1.087 57.565 56.400 0.130 0.000 0.852 330 E CB -0.183 29.545 29.700 0.047 0.000 0.783 330 E HN 0.404 nan 8.360 nan 0.000 0.505 331 D N 0.830 121.243 120.400 0.023 0.000 2.224 331 D HA -0.108 4.530 4.640 -0.003 0.000 0.205 331 D C 1.379 177.670 176.300 -0.016 0.000 0.965 331 D CA 0.533 54.523 54.000 -0.017 0.000 0.852 331 D CB 0.014 40.779 40.800 -0.060 0.000 0.947 331 D HN 0.080 nan 8.370 nan 0.000 0.494 332 L N 0.490 121.717 121.223 0.006 0.000 2.798 332 L HA 0.061 4.399 4.340 -0.003 0.000 0.254 332 L C 0.637 177.472 176.870 -0.059 0.000 1.176 332 L CA -0.098 54.727 54.840 -0.025 0.000 0.991 332 L CB -0.966 41.089 42.059 -0.008 0.000 1.225 332 L HN 0.092 nan 8.230 nan 0.000 0.420 333 N N 0.949 119.627 118.700 -0.038 0.000 2.469 333 N HA 0.119 4.857 4.740 -0.003 0.000 0.253 333 N C 0.652 176.128 175.510 -0.056 0.000 0.970 333 N CA -0.130 52.881 53.050 -0.066 0.000 0.940 333 N CB 1.339 39.801 38.487 -0.041 0.000 1.128 333 N HN 0.109 nan 8.380 nan 0.000 0.503 334 K N 1.884 122.246 120.400 -0.064 0.000 2.057 334 K HA -0.005 4.313 4.320 -0.003 0.000 0.206 334 K C 0.298 176.873 176.600 -0.042 0.000 1.050 334 K CA 1.044 57.302 56.287 -0.049 0.000 0.935 334 K CB 0.194 32.666 32.500 -0.048 0.000 0.715 334 K HN 0.194 nan 8.250 nan 0.000 0.439 335 R N 1.652 122.124 120.500 -0.046 0.000 4.390 335 R HA 0.096 4.434 4.340 -0.003 0.000 0.229 335 R C 0.426 176.702 176.300 -0.040 0.000 1.674 335 R CA 0.209 56.285 56.100 -0.040 0.000 1.526 335 R CB -0.108 30.169 30.300 -0.038 0.000 1.418 335 R HN 0.077 nan 8.270 nan 0.000 0.790 336 K N -0.044 120.335 120.400 -0.036 0.000 2.362 336 K HA -0.066 4.252 4.320 -0.003 0.000 0.200 336 K C -0.112 176.468 176.600 -0.032 0.000 1.046 336 K CA 0.989 57.256 56.287 -0.035 0.000 0.952 336 K CB 0.402 32.886 32.500 -0.028 0.000 0.753 336 K HN 0.290 nan 8.250 nan 0.000 0.466 337 D N -0.335 120.049 120.400 -0.027 0.000 2.643 337 D HA 0.080 4.718 4.640 -0.003 0.000 0.244 337 D C 0.287 176.574 176.300 -0.022 0.000 1.257 337 D CA 0.262 54.249 54.000 -0.022 0.000 0.831 337 D CB 1.305 42.094 40.800 -0.018 0.000 1.043 337 D HN 0.008 nan 8.370 nan 0.000 0.488 338 T N -0.798 113.740 114.554 -0.027 0.000 3.211 338 T HA 0.059 4.407 4.350 -0.003 0.000 0.261 338 T C 0.494 175.178 174.700 -0.026 0.000 0.880 338 T CA -0.112 61.974 62.100 -0.023 0.000 0.903 338 T CB 1.672 70.526 68.868 -0.023 0.000 1.264 338 T HN -0.055 nan 8.240 nan 0.000 0.532 339 K N 1.654 122.029 120.400 -0.041 0.000 2.378 339 K HA 0.464 4.782 4.320 -0.003 0.000 0.252 339 K C -1.466 175.073 176.600 -0.101 0.000 0.931 339 K CA -0.512 55.741 56.287 -0.056 0.000 0.794 339 K CB 1.832 34.302 32.500 -0.050 0.000 1.181 339 K HN -0.138 nan 8.250 nan 0.000 0.425 340 E N 4.032 124.131 120.200 -0.169 0.000 2.204 340 E HA 0.321 4.669 4.350 -0.003 0.000 0.276 340 E C -0.871 175.433 176.600 -0.494 0.000 0.974 340 E CA -0.687 55.527 56.400 -0.309 0.000 0.815 340 E CB 1.308 30.790 29.700 -0.364 0.000 1.119 340 E HN 0.583 nan 8.360 nan 0.000 0.393 341 I N 4.383 124.712 120.570 -0.402 0.000 2.328 341 I HA 0.132 4.300 4.170 -0.003 0.000 0.287 341 I C -0.774 175.128 176.117 -0.358 0.000 1.012 341 I CA -0.756 60.363 61.300 -0.303 0.000 1.195 341 I CB 0.524 38.493 38.000 -0.052 0.000 1.350 341 I HN 0.349 nan 8.210 nan 0.000 0.464 342 Y N 4.771 125.068 120.300 -0.005 0.000 2.627 342 Y HA 0.211 4.759 4.550 -0.003 0.000 0.347 342 Y C 0.859 176.686 175.900 -0.121 0.000 1.099 342 Y CA -0.641 57.419 58.100 -0.067 0.000 1.408 342 Y CB -0.153 38.293 38.460 -0.022 0.000 1.247 342 Y HN 0.409 nan 8.280 nan 0.000 0.506 343 T N 3.776 118.279 114.554 -0.086 0.000 2.889 343 T HA 0.332 4.680 4.350 -0.003 0.000 0.291 343 T C -0.457 174.097 174.700 -0.243 0.000 0.995 343 T CA -0.422 61.602 62.100 -0.127 0.000 1.092 343 T CB 0.499 69.295 68.868 -0.119 0.000 0.954 343 T HN 0.441 nan 8.240 nan 0.000 0.506 344 H N 0.897 119.977 119.070 0.017 0.000 2.954 344 H HA 0.271 4.825 4.556 -0.003 0.000 0.361 344 H C -1.230 173.973 175.328 -0.208 0.000 1.122 344 H CA -1.112 54.927 56.048 -0.014 0.000 1.217 344 H CB 1.049 30.754 29.762 -0.095 0.000 1.776 344 H HN 0.553 nan 8.280 nan 0.000 0.533 345 F N 2.778 122.775 119.950 0.078 0.000 2.377 345 F HA 0.142 4.667 4.527 -0.003 0.000 0.360 345 F C 1.343 177.117 175.800 -0.044 0.000 1.147 345 F CA -0.316 57.693 58.000 0.015 0.000 1.170 345 F CB 0.579 39.627 39.000 0.080 0.000 1.339 345 F HN 0.365 nan 8.300 nan 0.000 0.552 346 T N -0.992 113.518 114.554 -0.072 0.000 2.880 346 T HA 0.433 4.781 4.350 -0.003 0.000 0.279 346 T C -0.371 174.322 174.700 -0.012 0.000 0.990 346 T CA -0.755 61.269 62.100 -0.126 0.000 0.938 346 T CB 1.801 70.444 68.868 -0.375 0.000 1.206 346 T HN 0.552 nan 8.240 nan 0.000 0.573 347 C N 1.094 120.386 119.300 -0.014 0.000 3.079 347 C HA 0.688 5.146 4.460 -0.003 0.000 0.246 347 C C 1.794 176.788 174.990 0.006 0.000 1.025 347 C CA -0.230 58.793 59.018 0.009 0.000 1.081 347 C CB -1.464 26.280 27.740 0.007 0.000 1.757 347 C HN 1.150 nan 8.230 nan 0.000 0.646 348 A N 1.769 124.611 122.820 0.036 0.000 2.082 348 A HA -0.269 4.050 4.320 -0.003 0.000 0.224 348 A C 2.132 179.715 177.584 -0.002 0.000 1.179 348 A CA 3.085 55.164 52.037 0.070 0.000 0.670 348 A CB -0.703 18.365 19.000 0.113 0.000 0.817 348 A HN 1.260 nan 8.150 nan 0.000 0.475 349 T N -2.683 111.845 114.554 -0.043 0.000 3.067 349 T HA 0.026 4.374 4.350 -0.003 0.000 0.261 349 T C 0.672 175.307 174.700 -0.108 0.000 1.110 349 T CA 0.652 62.691 62.100 -0.102 0.000 1.113 349 T CB -0.191 68.588 68.868 -0.148 0.000 0.917 349 T HN 0.500 nan 8.240 nan 0.000 0.499 350 D N 1.605 121.960 120.400 -0.076 0.000 2.411 350 D HA 0.152 4.790 4.640 -0.003 0.000 0.225 350 D C 0.577 176.836 176.300 -0.068 0.000 1.156 350 D CA -0.067 53.889 54.000 -0.073 0.000 0.874 350 D CB 1.402 42.169 40.800 -0.055 0.000 1.034 350 D HN 0.044 nan 8.370 nan 0.000 0.502 351 T N 3.395 117.896 114.554 -0.089 0.000 2.699 351 T HA -0.224 4.124 4.350 -0.003 0.000 0.268 351 T C 1.781 176.436 174.700 -0.075 0.000 1.036 351 T CA 1.327 63.366 62.100 -0.102 0.000 1.147 351 T CB 0.101 68.898 68.868 -0.118 0.000 0.862 351 T HN 0.433 nan 8.240 nan 0.000 0.446 352 K N 1.171 121.539 120.400 -0.053 0.000 2.026 352 K HA -0.100 4.218 4.320 -0.003 0.000 0.208 352 K C 2.302 178.910 176.600 0.014 0.000 1.048 352 K CA 1.533 57.804 56.287 -0.026 0.000 0.929 352 K CB -0.242 32.239 32.500 -0.033 0.000 0.713 352 K HN 0.369 nan 8.250 nan 0.000 0.439 353 N N -0.229 118.474 118.700 0.005 0.000 2.120 353 N HA -0.166 4.572 4.740 -0.003 0.000 0.188 353 N C 1.638 177.209 175.510 0.102 0.000 1.024 353 N CA 1.391 54.470 53.050 0.047 0.000 0.852 353 N CB 0.094 38.586 38.487 0.008 0.000 1.003 353 N HN 0.029 nan 8.380 nan 0.000 0.424 354 V N 1.449 121.393 119.914 0.051 0.000 2.407 354 V HA -0.212 3.906 4.120 -0.003 0.000 0.248 354 V C 2.586 178.735 176.094 0.092 0.000 1.055 354 V CA 1.645 63.998 62.300 0.088 0.000 1.049 354 V CB -0.664 31.176 31.823 0.029 0.000 0.662 354 V HN 0.462 nan 8.190 nan 0.000 0.455 355 Q N -0.670 119.143 119.800 0.021 0.000 2.124 355 Q HA -0.246 4.092 4.340 -0.003 0.000 0.202 355 Q C 2.210 178.277 176.000 0.112 0.000 0.977 355 Q CA 2.189 57.998 55.803 0.009 0.000 0.850 355 Q CB -0.183 28.532 28.738 -0.038 0.000 0.901 355 Q HN 0.664 nan 8.270 nan 0.000 0.429 356 F N 0.240 120.195 119.950 0.009 0.000 2.128 356 F HA -0.135 4.390 4.527 -0.003 0.000 0.295 356 F C 1.919 177.709 175.800 -0.017 0.000 1.100 356 F CA 1.202 59.205 58.000 0.004 0.000 1.260 356 F CB -0.438 38.545 39.000 -0.028 0.000 1.009 356 F HN -0.128 nan 8.300 nan 0.000 0.476 357 V N 0.225 120.019 119.914 -0.200 0.000 2.427 357 V HA -0.255 3.864 4.120 -0.003 0.000 0.248 357 V C 2.209 178.218 176.094 -0.141 0.000 1.051 357 V CA 1.925 63.975 62.300 -0.417 0.000 1.048 357 V CB -0.917 30.704 31.823 -0.337 0.000 0.666 357 V HN 0.486 nan 8.190 nan 0.000 0.456 358 F N 1.728 121.670 119.950 -0.013 0.000 2.146 358 F HA -0.172 4.353 4.527 -0.003 0.000 0.298 358 F C 2.169 178.010 175.800 0.068 0.000 1.096 358 F CA 2.095 60.173 58.000 0.131 0.000 1.275 358 F CB -0.476 38.586 39.000 0.103 0.000 1.008 358 F HN 0.340 nan 8.300 nan 0.000 0.480 359 D N 0.001 120.386 120.400 -0.026 0.000 2.149 359 D HA -0.194 4.444 4.640 -0.003 0.000 0.198 359 D C 2.177 178.389 176.300 -0.147 0.000 0.990 359 D CA 1.435 55.445 54.000 0.017 0.000 0.839 359 D CB -0.229 40.626 40.800 0.091 0.000 0.948 359 D HN 0.308 nan 8.370 nan 0.000 0.460 360 A N -0.259 122.367 122.820 -0.322 0.000 1.898 360 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 360 A C 2.433 179.936 177.584 -0.134 0.000 1.181 360 A CA 1.411 53.274 52.037 -0.291 0.000 0.620 360 A CB -0.678 18.005 19.000 -0.528 0.000 0.819 360 A HN 0.226 nan 8.150 nan 0.000 0.442 361 V N 0.810 120.659 119.914 -0.107 0.000 2.515 361 V HA -0.204 3.914 4.120 -0.003 0.000 0.250 361 V C 2.874 178.892 176.094 -0.128 0.000 1.058 361 V CA 2.265 64.537 62.300 -0.047 0.000 1.064 361 V CB -1.436 30.431 31.823 0.075 0.000 0.675 361 V HN 0.816 nan 8.190 nan 0.000 0.461 362 T N -2.363 112.067 114.554 -0.206 0.000 2.867 362 T HA -0.184 4.164 4.350 -0.003 0.000 0.268 362 T C 1.510 176.168 174.700 -0.070 0.000 1.057 362 T CA 1.392 63.432 62.100 -0.100 0.000 1.136 362 T CB -0.354 68.471 68.868 -0.071 0.000 0.874 362 T HN 0.381 nan 8.240 nan 0.000 0.466 363 D N 0.892 121.234 120.400 -0.096 0.000 2.224 363 D HA 0.032 4.670 4.640 -0.003 0.000 0.205 363 D C 2.214 178.447 176.300 -0.112 0.000 0.965 363 D CA 0.412 54.357 54.000 -0.091 0.000 0.852 363 D CB -0.182 40.572 40.800 -0.077 0.000 0.947 363 D HN 0.277 nan 8.370 nan 0.000 0.494 364 V N 0.765 120.579 119.914 -0.166 0.000 2.427 364 V HA -0.189 3.929 4.120 -0.003 0.000 0.248 364 V C 2.276 178.255 176.094 -0.192 0.000 1.051 364 V CA 0.871 63.005 62.300 -0.277 0.000 1.048 364 V CB -0.098 31.380 31.823 -0.574 0.000 0.666 364 V HN 0.076 nan 8.190 nan 0.000 0.456 365 I N -0.274 120.223 120.570 -0.121 0.000 2.233 365 I HA -0.160 4.008 4.170 -0.003 0.000 0.243 365 I C 2.061 178.140 176.117 -0.063 0.000 1.093 365 I CA 1.588 62.851 61.300 -0.062 0.000 1.380 365 I CB -0.374 37.622 38.000 -0.006 0.000 1.067 365 I HN 0.168 nan 8.210 nan 0.000 0.413 366 I N -0.083 120.445 120.570 -0.069 0.000 2.657 366 I HA -0.305 3.863 4.170 -0.003 0.000 0.261 366 I C 2.330 178.411 176.117 -0.061 0.000 1.212 366 I CA 1.253 62.509 61.300 -0.074 0.000 1.453 366 I CB -0.348 37.602 38.000 -0.082 0.000 1.092 366 I HN 0.231 nan 8.210 nan 0.000 0.452 367 K N 0.732 121.096 120.400 -0.060 0.000 2.172 367 K HA 0.032 4.350 4.320 -0.003 0.000 0.203 367 K C 1.628 178.214 176.600 -0.023 0.000 1.040 367 K CA 0.578 56.840 56.287 -0.042 0.000 0.974 367 K CB 0.177 32.650 32.500 -0.045 0.000 0.857 367 K HN 0.052 nan 8.250 nan 0.000 0.464 368 N N 1.393 120.081 118.700 -0.021 0.000 2.550 368 N HA -0.120 4.618 4.740 -0.003 0.000 0.186 368 N C 1.013 176.529 175.510 0.009 0.000 1.110 368 N CA 0.924 53.983 53.050 0.016 0.000 0.912 368 N CB -0.146 38.372 38.487 0.053 0.000 0.968 368 N HN 0.361 nan 8.380 nan 0.000 0.448 369 N N 0.268 118.961 118.700 -0.013 0.000 2.270 369 N HA -0.094 4.644 4.740 -0.003 0.000 0.181 369 N C -0.097 175.404 175.510 -0.015 0.000 1.016 369 N CA 0.736 53.776 53.050 -0.017 0.000 0.870 369 N CB -0.175 38.287 38.487 -0.041 0.000 0.979 369 N HN 0.113 nan 8.380 nan 0.000 0.431 370 L N 0.740 121.954 121.223 -0.016 0.000 2.387 370 L HA 0.328 4.666 4.340 -0.003 0.000 0.267 370 L C 0.039 176.907 176.870 -0.004 0.000 1.197 370 L CA -0.288 54.544 54.840 -0.013 0.000 1.070 370 L CB -0.004 42.045 42.059 -0.018 0.000 1.349 370 L HN 0.132 nan 8.230 nan 0.000 0.422 371 K N 0.000 120.400 120.400 -0.000 0.000 2.780 371 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 371 K CA 0.000 56.290 56.287 0.004 0.000 0.838 371 K CB 0.000 32.507 32.500 0.012 0.000 1.064 371 K HN 0.000 nan 8.250 nan 0.000 0.543