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 2quj_1_A DATA FIRST_RESID 88 DATA SEQUENCE WTVQTSSAKG IDYDKLIVRF GSSKIDKELI NRIERATGQR PHHFLRRGIF DATA SEQUENCE FSHRDMNQVL DAYENKKPFY LYTGRGPSSE AMHVGHLIPF IFTKWLQDVF DATA SEQUENCE NVPLVIQMTD DEKYLWKDLT LDQAYSYAVE NAKDIIACGF DINKTFIFSD DATA SEQUENCE LDYMGMSSGF YKNVVKIQKH VTFNQVKGIF GFTDSDCIGK ISFPAIQAAP DATA SEQUENCE SFSNSFPQIF RDRTDIQCLI PCAIDQDPYF RMTRDVAPRI GYPKPALLHS DATA SEQUENCE TFFPALQGAQ TKMSASDPNS SIFLTDTAKQ IKTKVNKHAF SGGRDTIEEH DATA SEQUENCE RQFGGNCDVD VSFMYLTFFL EDDDKLEQIR KDYTSGAMLT GELKKALIEV DATA SEQUENCE LQPLIAEHQA RRKEVTDEIV KEFMTPRKLS FDFQHHHH 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 88 W HA 0.000 nan 4.660 nan 0.000 0.303 88 W C 0.000 176.499 176.519 -0.033 0.000 1.175 88 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 88 W CB 0.000 nan 29.460 nan 0.000 1.126 89 T N -0.832 113.685 114.554 -0.062 0.000 3.608 89 T HA 0.659 5.009 4.350 0.000 0.000 0.293 89 T C 0.743 175.394 174.700 -0.082 0.000 0.933 89 T CA 1.124 63.189 62.100 -0.059 0.000 1.081 89 T CB -0.442 nan 68.868 nan 0.000 1.166 89 T HN 2.247 nan 8.240 nan 0.000 0.500 90 V N 0.829 120.676 119.914 -0.111 0.000 2.378 90 V HA 0.830 4.950 4.120 0.000 0.000 0.288 90 V C 0.548 176.550 176.094 -0.154 0.000 1.016 90 V CA 0.796 63.025 62.300 -0.119 0.000 0.840 90 V CB 0.265 nan 31.823 nan 0.000 0.994 90 V HN 1.624 nan 8.190 nan 0.000 0.431 91 Q N 2.342 122.061 119.800 -0.135 0.000 2.852 91 Q HA -0.077 4.263 4.340 0.000 0.000 0.163 91 Q C 1.354 177.267 176.000 -0.144 0.000 0.585 91 Q CA 1.848 57.560 55.803 -0.151 0.000 1.270 91 Q CB -2.539 nan 28.738 nan 0.000 0.824 91 Q HN 2.697 nan 8.270 nan 0.000 1.151 92 T N 0.037 114.511 114.554 -0.134 0.000 3.400 92 T HA 0.411 4.761 4.350 0.000 0.000 0.254 92 T C 1.753 176.384 174.700 -0.114 0.000 1.153 92 T CA 2.257 64.279 62.100 -0.130 0.000 1.012 92 T CB -0.647 nan 68.868 nan 0.000 0.994 92 T HN 1.667 nan 8.240 nan 0.000 0.555 93 S N -1.247 114.390 115.700 -0.106 0.000 2.613 93 S HA 0.346 4.816 4.470 0.000 0.000 0.235 93 S C 1.143 175.684 174.600 -0.099 0.000 1.073 93 S CA 0.302 58.445 58.200 -0.094 0.000 0.899 93 S CB -0.126 63.028 63.200 -0.077 0.000 0.818 93 S HN 0.350 nan 8.310 nan 0.000 0.484 94 S N 1.289 116.931 115.700 -0.097 0.000 2.562 94 S HA 0.574 5.044 4.470 0.000 0.000 0.281 94 S C 1.250 175.789 174.600 -0.102 0.000 1.333 94 S CA 0.052 58.200 58.200 -0.087 0.000 1.052 94 S CB 0.899 64.051 63.200 -0.080 0.000 0.884 94 S HN 0.612 nan 8.310 nan 0.000 0.506 95 A N 4.608 127.371 122.820 -0.094 0.000 2.121 95 A HA 0.034 4.354 4.320 0.000 0.000 0.218 95 A C 1.797 179.346 177.584 -0.058 0.000 1.154 95 A CA 0.966 52.930 52.037 -0.122 0.000 0.679 95 A CB -0.297 18.652 19.000 -0.085 0.000 0.795 95 A HN 0.914 nan 8.150 nan 0.000 0.458 96 K N -0.492 119.888 120.400 -0.032 0.000 2.525 96 K HA 0.307 4.627 4.320 0.000 0.000 0.192 96 K C 1.011 177.604 176.600 -0.012 0.000 1.029 96 K CA 0.325 56.611 56.287 -0.002 0.000 1.029 96 K CB -0.227 32.270 32.500 -0.006 0.000 0.814 96 K HN 0.617 nan 8.250 nan 0.000 0.503 97 G N 1.651 110.420 108.800 -0.051 0.000 2.660 97 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 97 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 97 G C -0.298 174.516 174.900 -0.144 0.000 1.345 97 G CA -0.866 44.199 45.100 -0.059 0.000 0.877 97 G HN 0.104 nan 8.290 nan 0.000 0.549 98 I N 0.976 121.396 120.570 -0.250 0.000 2.836 98 I HA 0.113 4.283 4.170 0.000 0.000 0.285 98 I C 0.415 176.159 176.117 -0.620 0.000 1.174 98 I CA 0.084 61.092 61.300 -0.486 0.000 1.405 98 I CB 0.769 38.357 38.000 -0.687 0.000 1.385 98 I HN 0.521 nan 8.210 nan 0.000 0.594 99 D N 5.244 125.364 120.400 -0.465 0.000 2.441 99 D HA 0.067 4.707 4.640 0.000 0.000 0.221 99 D C 0.449 176.502 176.300 -0.411 0.000 1.156 99 D CA -0.038 53.764 54.000 -0.329 0.000 0.896 99 D CB 0.441 41.123 40.800 -0.197 0.000 1.028 99 D HN 0.311 nan 8.370 nan 0.000 0.509 100 Y N 1.634 121.766 120.300 -0.281 0.000 2.373 100 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 100 Y C 1.846 177.642 175.900 -0.174 0.000 1.129 100 Y CA 0.507 58.372 58.100 -0.392 0.000 1.226 100 Y CB 0.235 38.084 38.460 -1.019 0.000 1.000 100 Y HN 0.335 nan 8.280 nan 0.000 0.549 101 D N -0.147 120.257 120.400 0.006 0.000 2.269 101 D HA -0.120 4.520 4.640 0.000 0.000 0.208 101 D C 1.911 178.216 176.300 0.008 0.000 0.963 101 D CA 1.035 55.063 54.000 0.048 0.000 0.864 101 D CB -0.023 40.794 40.800 0.028 0.000 0.936 101 D HN 0.214 nan 8.370 nan 0.000 0.505 102 K N -0.054 120.315 120.400 -0.052 0.000 2.314 102 K HA 0.103 4.423 4.320 0.000 0.000 0.198 102 K C 1.786 178.319 176.600 -0.111 0.000 1.045 102 K CA 0.112 56.356 56.287 -0.072 0.000 0.988 102 K CB 0.234 32.677 32.500 -0.095 0.000 0.783 102 K HN 0.133 nan 8.250 nan 0.000 0.484 103 L N 0.910 122.041 121.223 -0.154 0.000 2.162 103 L HA -0.015 4.325 4.340 0.000 0.000 0.205 103 L C 1.987 178.721 176.870 -0.227 0.000 1.086 103 L CA 0.637 55.297 54.840 -0.301 0.000 0.778 103 L CB -0.041 41.808 42.059 -0.351 0.000 0.928 103 L HN 0.209 nan 8.230 nan 0.000 0.446 104 I N -1.126 119.443 120.570 -0.002 0.000 2.163 104 I HA -0.312 3.858 4.170 0.000 0.000 0.243 104 I C 2.530 178.678 176.117 0.052 0.000 1.085 104 I CA 1.387 62.733 61.300 0.077 0.000 1.347 104 I CB -0.315 37.773 38.000 0.147 0.000 1.044 104 I HN 0.141 nan 8.210 nan 0.000 0.408 105 V N 1.162 121.091 119.914 0.025 0.000 2.343 105 V HA -0.295 3.825 4.120 0.000 0.000 0.247 105 V C 2.715 178.833 176.094 0.040 0.000 1.051 105 V CA 2.080 64.396 62.300 0.027 0.000 1.036 105 V CB -0.500 31.329 31.823 0.010 0.000 0.654 105 V HN 0.397 nan 8.190 nan 0.000 0.451 106 R N -1.063 119.447 120.500 0.017 0.000 2.070 106 R HA -0.146 4.194 4.340 0.000 0.000 0.233 106 R C 2.127 178.565 176.300 0.230 0.000 1.137 106 R CA 2.229 58.370 56.100 0.070 0.000 0.945 106 R CB -0.458 29.842 30.300 0.000 0.000 0.845 106 R HN 0.496 nan 8.270 nan 0.000 0.430 107 F N 0.379 120.313 119.950 -0.027 0.000 2.546 107 F HA 0.147 4.674 4.527 0.000 0.000 0.298 107 F C 1.735 177.519 175.800 -0.026 0.000 1.120 107 F CA 1.166 59.142 58.000 -0.041 0.000 1.456 107 F CB -0.673 38.288 39.000 -0.065 0.000 1.088 107 F HN 0.488 nan 8.300 nan 0.000 0.572 108 G N 0.245 109.145 108.800 0.166 0.000 2.153 108 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 108 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 108 G C 0.634 175.572 174.900 0.063 0.000 0.994 108 G CA 0.543 45.693 45.100 0.083 0.000 0.698 108 G HN 0.611 nan 8.290 nan 0.000 0.521 109 S N -1.029 114.728 115.700 0.094 0.000 2.652 109 S HA 0.805 5.275 4.470 0.000 0.000 0.267 109 S C 0.347 174.916 174.600 -0.052 0.000 1.201 109 S CA 0.332 58.556 58.200 0.040 0.000 0.996 109 S CB 1.758 65.046 63.200 0.146 0.000 1.054 109 S HN 0.799 nan 8.310 nan 0.000 0.561 110 S N 0.246 115.820 115.700 -0.210 0.000 2.482 110 S HA 0.463 4.933 4.470 0.000 0.000 0.303 110 S C -0.526 173.997 174.600 -0.129 0.000 1.091 110 S CA -0.876 57.181 58.200 -0.238 0.000 1.057 110 S CB 1.244 64.154 63.200 -0.483 0.000 1.031 110 S HN 0.742 nan 8.310 nan 0.000 0.485 111 K N 2.377 122.796 120.400 0.031 0.000 2.270 111 K HA 0.318 4.638 4.320 0.000 0.000 0.276 111 K C -0.749 175.967 176.600 0.193 0.000 1.023 111 K CA -0.302 56.053 56.287 0.114 0.000 0.955 111 K CB 0.308 32.882 32.500 0.123 0.000 0.975 111 K HN 0.569 nan 8.250 nan 0.000 0.471 112 I N 5.451 126.132 120.570 0.185 0.000 2.347 112 I HA 0.019 4.189 4.170 0.000 0.000 0.294 112 I C 0.046 176.227 176.117 0.107 0.000 1.090 112 I CA -0.479 60.914 61.300 0.154 0.000 1.314 112 I CB 0.317 38.382 38.000 0.107 0.000 1.423 112 I HN 0.759 nan 8.210 nan 0.000 0.503 113 D N 6.326 126.779 120.400 0.089 0.000 2.549 113 D HA 0.236 4.876 4.640 0.000 0.000 0.270 113 D C 0.807 177.138 176.300 0.051 0.000 1.181 113 D CA -0.680 53.361 54.000 0.069 0.000 1.070 113 D CB 0.779 41.618 40.800 0.066 0.000 1.154 113 D HN 0.015 nan 8.370 nan 0.000 0.602 114 K N -0.174 120.253 120.400 0.045 0.000 2.097 114 K HA -0.120 4.200 4.320 0.000 0.000 0.206 114 K C 1.732 178.354 176.600 0.036 0.000 1.049 114 K CA 1.187 57.497 56.287 0.039 0.000 0.933 114 K CB -0.267 32.253 32.500 0.034 0.000 0.717 114 K HN 0.553 nan 8.250 nan 0.000 0.442 115 E N 0.693 120.914 120.200 0.035 0.000 2.038 115 E HA -0.213 4.137 4.350 0.000 0.000 0.195 115 E C 1.998 178.613 176.600 0.026 0.000 1.000 115 E CA 1.053 57.471 56.400 0.031 0.000 0.803 115 E CB -0.234 29.485 29.700 0.032 0.000 0.750 115 E HN 0.028 nan 8.360 nan 0.000 0.448 116 L N 1.266 122.498 121.223 0.015 0.000 2.042 116 L HA -0.182 4.158 4.340 0.000 0.000 0.210 116 L C 2.084 178.963 176.870 0.015 0.000 1.076 116 L CA 1.553 56.384 54.840 -0.015 0.000 0.749 116 L CB -0.276 41.739 42.059 -0.073 0.000 0.893 116 L HN 0.159 nan 8.230 nan 0.000 0.432 117 I N -0.476 120.115 120.570 0.036 0.000 2.226 117 I HA -0.288 3.882 4.170 0.000 0.000 0.245 117 I C 1.994 178.151 176.117 0.067 0.000 1.100 117 I CA 1.167 62.504 61.300 0.062 0.000 1.374 117 I CB -0.570 37.465 38.000 0.058 0.000 1.057 117 I HN 0.355 nan 8.210 nan 0.000 0.413 118 N N 0.806 119.537 118.700 0.051 0.000 2.244 118 N HA -0.180 4.560 4.740 0.000 0.000 0.183 118 N C 1.880 177.421 175.510 0.051 0.000 1.016 118 N CA 0.998 54.078 53.050 0.049 0.000 0.866 118 N CB -0.421 38.089 38.487 0.039 0.000 0.980 118 N HN 0.352 nan 8.380 nan 0.000 0.430 119 R N 0.834 121.363 120.500 0.049 0.000 2.092 119 R HA 0.073 4.413 4.340 0.000 0.000 0.231 119 R C 2.084 178.428 176.300 0.073 0.000 1.119 119 R CA 0.704 56.836 56.100 0.054 0.000 0.970 119 R CB -0.108 30.216 30.300 0.041 0.000 0.864 119 R HN 0.157 nan 8.270 nan 0.000 0.440 120 I N 0.490 121.111 120.570 0.086 0.000 2.252 120 I HA -0.244 3.926 4.170 0.000 0.000 0.245 120 I C 2.464 178.611 176.117 0.051 0.000 1.102 120 I CA 1.422 62.789 61.300 0.113 0.000 1.385 120 I CB -0.345 37.771 38.000 0.192 0.000 1.064 120 I HN 0.369 nan 8.210 nan 0.000 0.414 121 E N 1.417 121.661 120.200 0.074 0.000 2.051 121 E HA -0.246 4.104 4.350 0.000 0.000 0.192 121 E C 2.388 179.004 176.600 0.026 0.000 0.991 121 E CA 1.323 57.757 56.400 0.057 0.000 0.799 121 E CB 0.035 29.775 29.700 0.065 0.000 0.748 121 E HN 0.343 nan 8.360 nan 0.000 0.449 122 R N -0.160 120.363 120.500 0.038 0.000 2.096 122 R HA -0.079 4.261 4.340 0.000 0.000 0.235 122 R C 2.369 178.697 176.300 0.046 0.000 1.127 122 R CA 1.073 57.197 56.100 0.039 0.000 0.968 122 R CB -0.254 30.073 30.300 0.045 0.000 0.861 122 R HN 0.201 nan 8.270 nan 0.000 0.440 123 A N 0.458 123.315 122.820 0.062 0.000 2.014 123 A HA -0.107 4.213 4.320 0.000 0.000 0.218 123 A C 2.051 179.668 177.584 0.055 0.000 1.163 123 A CA 1.724 53.837 52.037 0.127 0.000 0.652 123 A CB -0.303 18.825 19.000 0.214 0.000 0.808 123 A HN 0.475 nan 8.150 nan 0.000 0.449 124 T N -5.478 108.996 114.554 -0.133 0.000 2.990 124 T HA 0.401 4.751 4.350 0.000 0.000 0.250 124 T C 1.373 175.990 174.700 -0.138 0.000 1.041 124 T CA 1.095 63.024 62.100 -0.286 0.000 1.010 124 T CB 0.062 68.563 68.868 -0.612 0.000 1.003 124 T HN 1.610 nan 8.240 nan 0.000 0.499 125 G N 1.551 110.316 108.800 -0.057 0.000 2.225 125 G HA2 -0.193 3.767 3.960 0.000 0.000 0.267 125 G HA3 -0.193 3.767 3.960 0.000 0.000 0.267 125 G C -0.239 174.649 174.900 -0.020 0.000 1.024 125 G CA 0.228 45.314 45.100 -0.023 0.000 0.784 125 G HN 0.674 nan 8.290 nan 0.000 0.507 126 Q N -1.226 118.564 119.800 -0.016 0.000 2.451 126 Q HA 0.437 4.777 4.340 0.000 0.000 0.281 126 Q C 0.072 176.144 176.000 0.120 0.000 1.099 126 Q CA -1.039 54.791 55.803 0.045 0.000 0.806 126 Q CB 1.605 30.355 28.738 0.021 0.000 1.419 126 Q HN 0.407 nan 8.270 nan 0.000 0.427 127 R N 2.598 123.185 120.500 0.145 0.000 2.347 127 R HA 0.230 4.570 4.340 0.000 0.000 0.304 127 R C -2.040 174.380 176.300 0.200 0.000 1.072 127 R CA -1.206 54.968 56.100 0.125 0.000 0.980 127 R CB 0.311 30.653 30.300 0.071 0.000 0.986 127 R HN 0.268 nan 8.270 nan 0.000 0.448 128 P HA -0.118 nan 4.420 nan 0.000 0.262 128 P C -0.557 176.610 177.300 -0.222 0.000 1.182 128 P CA 0.329 63.499 63.100 0.117 0.000 0.761 128 P CB 0.344 32.108 31.700 0.108 0.000 0.795 129 H N 4.350 122.805 119.070 -1.024 0.000 3.092 129 H HA -0.120 4.436 4.556 0.000 0.000 0.332 129 H C 1.854 176.831 175.328 -0.585 0.000 1.029 129 H CA 0.713 56.046 56.048 -1.191 0.000 1.376 129 H CB 0.617 29.187 29.762 -1.988 0.000 1.329 129 H HN 0.600 nan 8.280 nan 0.000 0.598 130 H N 4.082 122.708 119.070 -0.739 0.000 2.457 130 H HA -0.154 4.402 4.556 0.000 0.000 0.297 130 H C 1.467 176.771 175.328 -0.040 0.000 1.092 130 H CA 0.991 56.831 56.048 -0.347 0.000 1.309 130 H CB -0.346 29.198 29.762 -0.365 0.000 1.382 130 H HN 0.386 nan 8.280 nan 0.000 0.535 131 F N 1.308 121.108 119.950 -0.250 0.000 2.161 131 F HA -0.063 4.464 4.527 0.000 0.000 0.300 131 F C 2.706 178.387 175.800 -0.198 0.000 1.089 131 F CA 0.378 58.242 58.000 -0.227 0.000 1.282 131 F CB -0.826 38.005 39.000 -0.281 0.000 1.010 131 F HN 0.135 nan 8.300 nan 0.000 0.485 132 L N -0.616 120.623 121.223 0.026 0.000 2.044 132 L HA -0.144 4.196 4.340 0.000 0.000 0.205 132 L C 2.619 179.498 176.870 0.014 0.000 1.075 132 L CA 1.063 55.914 54.840 0.018 0.000 0.747 132 L CB -0.490 41.596 42.059 0.045 0.000 0.903 132 L HN -0.026 nan 8.230 nan 0.000 0.435 133 R N 0.113 120.610 120.500 -0.005 0.000 2.127 133 R HA -0.139 4.201 4.340 0.000 0.000 0.238 133 R C 1.852 178.153 176.300 0.000 0.000 1.134 133 R CA 1.146 57.247 56.100 0.002 0.000 0.975 133 R CB -0.254 30.042 30.300 -0.007 0.000 0.865 133 R HN 0.360 nan 8.270 nan 0.000 0.447 134 R N -0.358 120.137 120.500 -0.009 0.000 2.359 134 R HA 0.124 4.464 4.340 0.000 0.000 0.231 134 R C 0.724 176.969 176.300 -0.092 0.000 0.913 134 R CA 0.436 56.509 56.100 -0.045 0.000 1.075 134 R CB 0.817 31.080 30.300 -0.062 0.000 1.087 134 R HN 0.368 nan 8.270 nan 0.000 0.515 135 G N 1.164 109.925 108.800 -0.064 0.000 2.143 135 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 135 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 135 G C 0.712 175.504 174.900 -0.181 0.000 0.991 135 G CA 0.239 45.296 45.100 -0.072 0.000 0.689 135 G HN 0.347 nan 8.290 nan 0.000 0.522 136 I N -1.254 119.154 120.570 -0.271 0.000 2.333 136 I HA 0.153 4.323 4.170 0.000 0.000 0.246 136 I C 0.960 176.821 176.117 -0.426 0.000 1.106 136 I CA 0.797 61.791 61.300 -0.511 0.000 1.411 136 I CB -0.026 37.494 38.000 -0.801 0.000 1.082 136 I HN 0.155 nan 8.210 nan 0.000 0.420 137 F N 1.423 121.178 119.950 -0.325 0.000 2.303 137 F HA 0.145 4.672 4.527 -0.000 0.000 0.368 137 F C 0.771 176.491 175.800 -0.133 0.000 1.105 137 F CA -0.710 57.101 58.000 -0.315 0.000 1.153 137 F CB 0.630 39.251 39.000 -0.633 0.000 1.362 137 F HN -0.033 nan 8.300 nan 0.000 0.511 138 F N 0.081 119.936 119.950 -0.158 0.000 2.678 138 F HA 0.359 4.886 4.527 -0.000 0.000 0.291 138 F C 0.666 176.489 175.800 0.039 0.000 1.123 138 F CA -0.253 57.700 58.000 -0.078 0.000 1.395 138 F CB -0.442 38.453 39.000 -0.175 0.000 1.121 138 F HN 0.210 nan 8.300 nan 0.000 0.592 139 S N 0.509 115.639 115.700 -0.949 0.000 2.648 139 S HA 0.643 5.113 4.470 0.000 0.000 0.305 139 S C -1.106 173.390 174.600 -0.173 0.000 1.094 139 S CA -0.307 57.599 58.200 -0.491 0.000 0.983 139 S CB 0.889 63.701 63.200 -0.646 0.000 1.101 139 S HN 0.665 nan 8.310 nan 0.000 0.514 140 H N 0.890 119.854 119.070 -0.176 0.000 2.948 140 H HA 0.544 5.100 4.556 0.000 0.000 0.315 140 H C -1.770 173.469 175.328 -0.148 0.000 1.360 140 H CA -1.044 54.858 56.048 -0.244 0.000 1.125 140 H CB 0.921 30.593 29.762 -0.151 0.000 1.844 140 H HN 0.688 nan 8.280 nan 0.000 0.529 141 R N 0.985 121.370 120.500 -0.191 0.000 2.510 141 R HA 0.197 4.537 4.340 0.000 0.000 0.294 141 R C -1.207 175.120 176.300 0.044 0.000 1.056 141 R CA -0.658 55.352 56.100 -0.149 0.000 0.918 141 R CB 1.121 31.369 30.300 -0.086 0.000 1.187 141 R HN 0.743 nan 8.270 nan 0.000 0.437 142 D N 1.354 121.817 120.400 0.105 0.000 3.012 142 D HA -0.204 4.436 4.640 0.000 0.000 0.222 142 D C 0.890 177.209 176.300 0.032 0.000 1.167 142 D CA 1.137 55.182 54.000 0.074 0.000 0.854 142 D CB -0.502 40.290 40.800 -0.012 0.000 1.107 142 D HN 0.503 nan 8.370 nan 0.000 0.421 143 M N 0.467 120.129 119.600 0.104 0.000 2.202 143 M HA -0.079 4.401 4.480 0.000 0.000 0.262 143 M C 1.541 177.721 176.300 -0.201 0.000 1.063 143 M CA 1.711 56.887 55.300 -0.207 0.000 1.097 143 M CB -0.218 32.088 32.600 -0.489 0.000 1.382 143 M HN 0.086 nan 8.290 nan 0.000 0.413 144 N N -0.324 118.306 118.700 -0.117 0.000 2.244 144 N HA -0.143 4.597 4.740 0.000 0.000 0.183 144 N C 1.533 177.011 175.510 -0.053 0.000 1.016 144 N CA 1.091 54.101 53.050 -0.066 0.000 0.866 144 N CB -0.169 38.313 38.487 -0.008 0.000 0.980 144 N HN 0.507 nan 8.380 nan 0.000 0.430 145 Q N 0.633 120.399 119.800 -0.056 0.000 2.079 145 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 145 Q C 2.358 178.294 176.000 -0.105 0.000 0.974 145 Q CA 0.693 56.464 55.803 -0.054 0.000 0.840 145 Q CB -0.663 28.048 28.738 -0.045 0.000 0.898 145 Q HN 0.207 nan 8.270 nan 0.000 0.430 146 V N 1.414 121.198 119.914 -0.217 0.000 2.343 146 V HA -0.240 3.880 4.120 0.000 0.000 0.247 146 V C 2.462 178.392 176.094 -0.275 0.000 1.051 146 V CA 1.420 63.476 62.300 -0.406 0.000 1.036 146 V CB -0.660 30.718 31.823 -0.743 0.000 0.654 146 V HN 0.239 nan 8.190 nan 0.000 0.451 147 L N -0.300 120.821 121.223 -0.170 0.000 2.046 147 L HA -0.209 4.131 4.340 0.000 0.000 0.208 147 L C 2.251 179.176 176.870 0.092 0.000 1.077 147 L CA 1.893 56.739 54.840 0.011 0.000 0.747 147 L CB -0.715 41.354 42.059 0.017 0.000 0.896 147 L HN 0.352 nan 8.230 nan 0.000 0.432 148 D N 0.061 120.484 120.400 0.037 0.000 2.104 148 D HA -0.196 4.444 4.640 0.000 0.000 0.194 148 D C 2.247 178.594 176.300 0.079 0.000 0.994 148 D CA 1.518 55.550 54.000 0.054 0.000 0.830 148 D CB -0.051 40.767 40.800 0.029 0.000 0.959 148 D HN 0.327 nan 8.370 nan 0.000 0.452 149 A N -0.098 122.767 122.820 0.074 0.000 1.883 149 A HA -0.245 4.075 4.320 0.000 0.000 0.217 149 A C 2.123 179.819 177.584 0.187 0.000 1.186 149 A CA 1.412 53.516 52.037 0.112 0.000 0.624 149 A CB -1.221 17.844 19.000 0.107 0.000 0.822 149 A HN 0.406 nan 8.150 nan 0.000 0.444 150 Y N 0.915 121.291 120.300 0.127 0.000 2.207 150 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 150 Y C 2.234 178.228 175.900 0.156 0.000 1.156 150 Y CA 2.215 60.447 58.100 0.220 0.000 1.182 150 Y CB -0.192 38.465 38.460 0.329 0.000 0.979 150 Y HN 0.502 nan 8.280 nan 0.000 0.521 151 E N -0.703 119.595 120.200 0.163 0.000 2.274 151 E HA -0.128 4.222 4.350 0.000 0.000 0.194 151 E C 0.943 177.545 176.600 0.003 0.000 0.996 151 E CA 0.673 57.111 56.400 0.064 0.000 0.840 151 E CB -0.077 29.686 29.700 0.106 0.000 0.772 151 E HN 0.469 nan 8.360 nan 0.000 0.491 152 N N 0.821 119.533 118.700 0.021 0.000 2.276 152 N HA 0.003 4.743 4.740 0.000 0.000 0.212 152 N C -0.321 175.184 175.510 -0.007 0.000 1.127 152 N CA 0.198 53.255 53.050 0.012 0.000 0.834 152 N CB 0.680 39.187 38.487 0.033 0.000 1.014 152 N HN -0.018 nan 8.380 nan 0.000 0.491 153 K N -0.736 119.629 120.400 -0.058 0.000 3.349 153 K HA -0.167 4.153 4.320 0.000 0.000 0.310 153 K C -0.003 176.590 176.600 -0.012 0.000 1.267 153 K CA 0.878 57.114 56.287 -0.085 0.000 0.920 153 K CB -1.461 31.001 32.500 -0.064 0.000 1.240 153 K HN 0.260 nan 8.250 nan 0.000 0.453 154 K N 1.212 121.641 120.400 0.049 0.000 2.219 154 K HA 0.260 4.580 4.320 0.000 0.000 0.258 154 K C -1.749 174.955 176.600 0.174 0.000 1.008 154 K CA -1.223 55.127 56.287 0.106 0.000 0.928 154 K CB 0.357 32.928 32.500 0.118 0.000 0.983 154 K HN 0.049 nan 8.250 nan 0.000 0.484 155 P HA 0.455 nan 4.420 nan 0.000 0.283 155 P C -0.990 176.520 177.300 0.350 0.000 1.278 155 P CA -0.502 62.760 63.100 0.270 0.000 0.834 155 P CB 0.803 32.724 31.700 0.367 0.000 1.150 156 F N -0.779 119.275 119.950 0.173 0.000 2.693 156 F HA 0.688 5.215 4.527 -0.000 0.000 0.309 156 F C -1.978 173.888 175.800 0.110 0.000 1.129 156 F CA -1.385 56.658 58.000 0.071 0.000 0.948 156 F CB 0.893 39.861 39.000 -0.053 0.000 1.315 156 F HN 0.440 nan 8.300 nan 0.000 0.447 157 Y N 1.025 121.365 120.300 0.067 0.000 2.605 157 Y HA 0.856 5.406 4.550 -0.000 0.000 0.343 157 Y C -1.846 174.101 175.900 0.078 0.000 1.036 157 Y CA -2.129 55.937 58.100 -0.058 0.000 1.065 157 Y CB 1.327 39.816 38.460 0.048 0.000 1.288 157 Y HN 0.805 nan 8.280 nan 0.000 0.481 158 L N 2.856 124.103 121.223 0.041 0.000 2.334 158 L HA 0.433 4.773 4.340 0.000 0.000 0.275 158 L C -1.342 175.562 176.870 0.057 0.000 1.036 158 L CA -1.026 53.796 54.840 -0.030 0.000 0.807 158 L CB 1.493 43.547 42.059 -0.008 0.000 1.231 158 L HN 0.766 nan 8.230 nan 0.000 0.438 159 Y N 2.106 122.294 120.300 -0.186 0.000 2.330 159 Y HA 0.541 5.091 4.550 0.000 0.000 0.324 159 Y C -0.831 174.992 175.900 -0.128 0.000 1.093 159 Y CA -0.831 57.203 58.100 -0.109 0.000 1.103 159 Y CB 1.730 40.121 38.460 -0.115 0.000 1.183 159 Y HN 0.557 nan 8.280 nan 0.000 0.433 160 T N 3.242 117.688 114.554 -0.180 0.000 2.812 160 T HA 0.925 5.275 4.350 0.000 0.000 0.294 160 T C -0.817 173.824 174.700 -0.099 0.000 1.159 160 T CA -0.083 61.803 62.100 -0.357 0.000 1.008 160 T CB 1.680 70.356 68.868 -0.320 0.000 1.289 160 T HN 1.155 nan 8.240 nan 0.000 0.514 161 G N 0.685 109.436 108.800 -0.083 0.000 2.687 161 G HA2 0.660 4.620 3.960 0.000 0.000 0.291 161 G HA3 0.660 4.620 3.960 0.000 0.000 0.291 161 G C -1.919 173.072 174.900 0.152 0.000 1.420 161 G CA -0.814 44.336 45.100 0.084 0.000 0.796 161 G HN 0.720 nan 8.290 nan 0.000 0.485 162 R N -0.870 119.717 120.500 0.145 0.000 2.604 162 R HA 0.626 4.966 4.340 0.000 0.000 0.281 162 R C -0.322 175.992 176.300 0.023 0.000 1.020 162 R CA -0.172 56.004 56.100 0.125 0.000 0.899 162 R CB 1.543 31.939 30.300 0.160 0.000 1.205 162 R HN 1.003 nan 8.270 nan 0.000 0.450 163 G N 4.634 113.428 108.800 -0.010 0.000 2.475 163 G HA2 0.319 4.279 3.960 0.000 0.000 0.322 163 G HA3 0.319 4.279 3.960 0.000 0.000 0.322 163 G C -2.175 172.695 174.900 -0.049 0.000 1.044 163 G CA -1.402 43.684 45.100 -0.024 0.000 1.047 163 G HN 0.572 nan 8.290 nan 0.000 0.436 164 P HA 0.071 nan 4.420 nan 0.000 0.244 164 P C 0.972 178.318 177.300 0.078 0.000 1.723 164 P CA -0.068 63.033 63.100 0.002 0.000 1.110 164 P CB 0.695 32.432 31.700 0.061 0.000 1.972 165 S N 0.424 116.116 115.700 -0.014 0.000 2.423 165 S HA -0.030 4.440 4.470 0.000 0.000 0.231 165 S C 1.158 175.695 174.600 -0.104 0.000 1.014 165 S CA 0.980 59.195 58.200 0.024 0.000 0.965 165 S CB -0.236 62.962 63.200 -0.004 0.000 0.785 165 S HN 0.707 nan 8.310 nan 0.000 0.495 166 S N -0.372 115.074 115.700 -0.424 0.000 2.669 166 S HA 0.327 4.797 4.470 0.000 0.000 0.266 166 S C -0.389 173.744 174.600 -0.779 0.000 1.149 166 S CA -0.857 56.716 58.200 -1.045 0.000 0.842 166 S CB 0.578 63.448 63.200 -0.551 0.000 1.160 166 S HN 0.014 nan 8.310 nan 0.000 0.487 167 E N 0.356 120.125 120.200 -0.718 0.000 2.427 167 E HA 0.209 4.559 4.350 0.000 0.000 0.196 167 E C 0.722 177.182 176.600 -0.233 0.000 1.028 167 E CA 0.706 56.898 56.400 -0.346 0.000 0.864 167 E CB -0.023 29.543 29.700 -0.222 0.000 0.813 167 E HN 0.685 nan 8.360 nan 0.000 0.514 168 A N 1.624 124.285 122.820 -0.265 0.000 2.671 168 A HA 0.269 4.589 4.320 0.000 0.000 0.306 168 A C -0.100 177.522 177.584 0.063 0.000 1.473 168 A CA 0.021 51.930 52.037 -0.214 0.000 1.155 168 A CB -0.297 18.412 19.000 -0.485 0.000 1.123 168 A HN 0.086 nan 8.150 nan 0.000 0.545 169 M N 3.515 123.203 119.600 0.146 0.000 2.423 169 M HA 0.387 4.867 4.480 0.000 0.000 0.335 169 M C 0.260 176.772 176.300 0.353 0.000 1.177 169 M CA -0.399 55.063 55.300 0.270 0.000 1.038 169 M CB 1.468 34.126 32.600 0.096 0.000 1.641 169 M HN 0.895 nan 8.290 nan 0.000 0.455 170 H N -0.469 118.729 119.070 0.213 0.000 2.812 170 H HA 0.404 4.960 4.556 -0.000 0.000 0.355 170 H C 0.384 175.496 175.328 -0.359 0.000 1.207 170 H CA -1.152 54.762 56.048 -0.224 0.000 1.217 170 H CB 1.062 30.440 29.762 -0.641 0.000 1.874 170 H HN 0.392 nan 8.280 nan 0.000 0.581 171 V N 1.376 121.167 119.914 -0.205 0.000 2.439 171 V HA -0.290 3.830 4.120 0.000 0.000 0.253 171 V C 2.543 178.271 176.094 -0.610 0.000 1.074 171 V CA 2.543 64.599 62.300 -0.407 0.000 1.076 171 V CB -1.083 30.422 31.823 -0.530 0.000 0.664 171 V HN 1.027 nan 8.190 nan 0.000 0.461 172 G N -1.639 106.782 108.800 -0.633 0.000 2.422 172 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 172 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 172 G C 1.219 176.035 174.900 -0.141 0.000 1.140 172 G CA 0.809 45.515 45.100 -0.657 0.000 0.775 172 G HN 0.672 nan 8.290 nan 0.000 0.545 173 H N -0.445 118.644 119.070 0.032 0.000 2.521 173 H HA 0.125 4.681 4.556 0.000 0.000 0.286 173 H C 2.213 177.677 175.328 0.227 0.000 1.034 173 H CA -0.096 55.989 56.048 0.061 0.000 1.278 173 H CB 0.237 29.945 29.762 -0.089 0.000 1.386 173 H HN 0.169 nan 8.280 nan 0.000 0.567 174 L N 0.263 121.627 121.223 0.236 0.000 2.209 174 L HA -0.114 4.226 4.340 0.000 0.000 0.207 174 L C 2.045 179.162 176.870 0.411 0.000 1.094 174 L CA 0.622 55.658 54.840 0.326 0.000 0.790 174 L CB -0.516 41.656 42.059 0.188 0.000 0.932 174 L HN 0.353 nan 8.230 nan 0.000 0.447 175 I N 1.478 122.213 120.570 0.276 0.000 2.091 175 I HA -0.264 3.906 4.170 0.000 0.000 0.240 175 I C 0.129 176.519 176.117 0.455 0.000 1.046 175 I CA 2.122 63.599 61.300 0.294 0.000 1.306 175 I CB -2.779 35.243 38.000 0.036 0.000 1.018 175 I HN 0.214 nan 8.210 nan 0.000 0.404 176 P HA -0.156 nan 4.420 nan 0.000 0.219 176 P C 2.002 179.409 177.300 0.179 0.000 1.150 176 P CA 1.615 64.904 63.100 0.315 0.000 0.814 176 P CB -0.172 31.558 31.700 0.050 0.000 0.787 177 F N -0.094 120.077 119.950 0.369 0.000 2.187 177 F HA 0.008 4.535 4.527 -0.000 0.000 0.295 177 F C 2.620 178.626 175.800 0.344 0.000 1.091 177 F CA 0.881 59.130 58.000 0.415 0.000 1.308 177 F CB -1.133 38.100 39.000 0.387 0.000 1.030 177 F HN -0.259 nan 8.300 nan 0.000 0.487 178 I N -1.095 119.761 120.570 0.477 0.000 2.226 178 I HA -0.329 3.841 4.170 0.000 0.000 0.245 178 I C 2.369 178.618 176.117 0.221 0.000 1.100 178 I CA 1.312 62.800 61.300 0.314 0.000 1.374 178 I CB -0.481 37.759 38.000 0.399 0.000 1.057 178 I HN 0.067 nan 8.210 nan 0.000 0.413 179 F N 1.667 121.683 119.950 0.110 0.000 2.146 179 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 179 F C 2.553 178.346 175.800 -0.011 0.000 1.096 179 F CA 1.747 59.655 58.000 -0.153 0.000 1.275 179 F CB -0.702 38.176 39.000 -0.202 0.000 1.008 179 F HN -0.058 nan 8.300 nan 0.000 0.480 180 T N 0.465 115.060 114.554 0.068 0.000 2.821 180 T HA -0.165 4.185 4.350 0.000 0.000 0.267 180 T C 2.131 176.960 174.700 0.214 0.000 1.046 180 T CA 1.198 63.332 62.100 0.057 0.000 1.139 180 T CB -0.226 68.752 68.868 0.184 0.000 0.871 180 T HN 0.066 nan 8.240 nan 0.000 0.454 181 K N 0.035 120.588 120.400 0.255 0.000 2.097 181 K HA -0.117 4.203 4.320 0.000 0.000 0.206 181 K C 2.084 178.711 176.600 0.047 0.000 1.049 181 K CA 1.042 57.351 56.287 0.036 0.000 0.933 181 K CB -0.392 31.837 32.500 -0.452 0.000 0.717 181 K HN 0.506 nan 8.250 nan 0.000 0.442 182 W N 1.681 122.893 121.300 -0.147 0.000 2.381 182 W HA -0.105 4.555 4.660 -0.000 0.000 0.301 182 W C 1.744 178.170 176.519 -0.156 0.000 1.205 182 W CA 1.144 58.399 57.345 -0.150 0.000 1.285 182 W CB -0.341 28.988 29.460 -0.218 0.000 1.133 182 W HN -0.032 nan 8.180 nan 0.000 0.521 183 L N 0.343 121.429 121.223 -0.228 0.000 2.083 183 L HA -0.261 4.079 4.340 0.000 0.000 0.209 183 L C 2.709 179.518 176.870 -0.101 0.000 1.083 183 L CA 1.933 56.621 54.840 -0.253 0.000 0.752 183 L CB -0.997 40.906 42.059 -0.259 0.000 0.899 183 L HN 0.162 nan 8.230 nan 0.000 0.433 184 Q N -0.009 119.765 119.800 -0.042 0.000 2.046 184 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 184 Q C 1.706 177.694 176.000 -0.020 0.000 0.975 184 Q CA 1.682 57.501 55.803 0.027 0.000 0.836 184 Q CB 0.157 28.994 28.738 0.165 0.000 0.896 184 Q HN 0.447 nan 8.270 nan 0.000 0.428 185 D N -0.158 120.186 120.400 -0.093 0.000 2.084 185 D HA -0.141 4.499 4.640 0.000 0.000 0.194 185 D C 2.013 178.170 176.300 -0.238 0.000 0.990 185 D CA 1.088 55.014 54.000 -0.123 0.000 0.826 185 D CB -0.313 40.412 40.800 -0.125 0.000 0.971 185 D HN 0.120 nan 8.370 nan 0.000 0.453 186 V N 0.219 119.828 119.914 -0.508 0.000 2.343 186 V HA -0.226 3.894 4.120 0.000 0.000 0.247 186 V C 2.000 177.743 176.094 -0.586 0.000 1.051 186 V CA 1.501 63.379 62.300 -0.703 0.000 1.036 186 V CB -0.365 30.623 31.823 -1.392 0.000 0.654 186 V HN 0.103 nan 8.190 nan 0.000 0.451 187 F N -0.968 118.758 119.950 -0.373 0.000 2.619 187 F HA 0.253 4.780 4.527 0.000 0.000 0.293 187 F C 1.264 177.012 175.800 -0.087 0.000 1.119 187 F CA 0.650 58.454 58.000 -0.326 0.000 1.445 187 F CB -0.181 38.585 39.000 -0.390 0.000 1.119 187 F HN 0.239 nan 8.300 nan 0.000 0.573 188 N N 1.227 119.981 118.700 0.090 0.000 2.621 188 N HA -0.150 4.590 4.740 0.000 0.000 0.269 188 N C -1.260 174.358 175.510 0.180 0.000 1.154 188 N CA 0.125 53.276 53.050 0.167 0.000 0.696 188 N CB -0.634 37.966 38.487 0.188 0.000 0.878 188 N HN 0.122 nan 8.380 nan 0.000 0.550 189 V N -0.986 118.906 119.914 -0.037 0.000 3.078 189 V HA 0.798 4.918 4.120 0.000 0.000 0.311 189 V C -2.398 173.412 176.094 -0.474 0.000 1.138 189 V CA -1.690 60.343 62.300 -0.444 0.000 1.007 189 V CB 1.912 33.292 31.823 -0.737 0.000 1.045 189 V HN 0.090 nan 8.190 nan 0.000 0.432 190 P HA 0.381 nan 4.420 nan 0.000 0.272 190 P C -1.132 176.120 177.300 -0.081 0.000 1.223 190 P CA -0.070 62.791 63.100 -0.397 0.000 0.784 190 P CB 1.619 33.024 31.700 -0.492 0.000 0.923 191 L N 2.992 124.213 121.223 -0.002 0.000 2.386 191 L HA 0.557 4.897 4.340 0.000 0.000 0.271 191 L C -1.329 175.556 176.870 0.025 0.000 0.993 191 L CA -0.808 54.057 54.840 0.042 0.000 0.819 191 L CB 2.257 44.322 42.059 0.009 0.000 1.294 191 L HN 0.090 nan 8.230 nan 0.000 0.414 192 V N 6.213 126.171 119.914 0.073 0.000 2.487 192 V HA 0.553 4.673 4.120 0.000 0.000 0.298 192 V C -0.422 175.770 176.094 0.163 0.000 1.028 192 V CA -0.307 62.002 62.300 0.016 0.000 0.860 192 V CB 1.837 33.512 31.823 -0.246 0.000 0.991 192 V HN 0.644 nan 8.190 nan 0.000 0.427 193 I N 4.957 125.574 120.570 0.078 0.000 2.439 193 I HA 0.404 4.574 4.170 0.000 0.000 0.283 193 I C -0.166 175.743 176.117 -0.346 0.000 1.023 193 I CA -0.375 60.922 61.300 -0.004 0.000 1.100 193 I CB 1.776 39.724 38.000 -0.086 0.000 1.238 193 I HN 0.587 nan 8.210 nan 0.000 0.445 194 Q N 7.069 126.685 119.800 -0.307 0.000 2.294 194 Q HA 0.367 4.707 4.340 0.000 0.000 0.257 194 Q C -1.036 174.709 176.000 -0.425 0.000 0.955 194 Q CA -0.587 54.702 55.803 -0.857 0.000 0.936 194 Q CB 0.974 29.619 28.738 -0.155 0.000 1.188 194 Q HN 0.478 nan 8.270 nan 0.000 0.420 195 M N 4.014 123.302 119.600 -0.520 0.000 2.055 195 M HA 0.151 4.631 4.480 0.000 0.000 0.347 195 M C -0.076 176.184 176.300 -0.068 0.000 1.123 195 M CA -0.367 54.809 55.300 -0.205 0.000 1.035 195 M CB 0.533 33.016 32.600 -0.194 0.000 1.484 195 M HN 0.597 nan 8.290 nan 0.000 0.428 196 T N -1.498 113.078 114.554 0.036 0.000 4.309 196 T HA 0.130 4.480 4.350 0.000 0.000 0.242 196 T C 0.627 175.398 174.700 0.118 0.000 1.142 196 T CA -0.663 61.526 62.100 0.149 0.000 1.042 196 T CB -0.883 68.114 68.868 0.215 0.000 1.366 196 T HN 0.518 nan 8.240 nan 0.000 0.942 197 D N 1.723 122.204 120.400 0.135 0.000 2.178 197 D HA -0.218 4.422 4.640 0.000 0.000 0.201 197 D C 1.504 177.911 176.300 0.178 0.000 0.980 197 D CA 1.313 55.403 54.000 0.150 0.000 0.842 197 D CB -0.248 40.659 40.800 0.178 0.000 0.948 197 D HN 0.606 nan 8.370 nan 0.000 0.472 198 D N 0.900 121.421 120.400 0.202 0.000 2.144 198 D HA -0.226 4.414 4.640 0.000 0.000 0.200 198 D C 1.868 178.268 176.300 0.166 0.000 0.978 198 D CA 1.267 55.404 54.000 0.228 0.000 0.833 198 D CB -0.783 40.189 40.800 0.285 0.000 0.961 198 D HN 0.534 nan 8.370 nan 0.000 0.470 199 E N 0.679 120.852 120.200 -0.044 0.000 2.051 199 E HA -0.209 4.141 4.350 0.000 0.000 0.192 199 E C 1.637 178.275 176.600 0.063 0.000 0.991 199 E CA 0.927 57.110 56.400 -0.362 0.000 0.799 199 E CB 0.143 29.291 29.700 -0.919 0.000 0.748 199 E HN -0.049 nan 8.360 nan 0.000 0.449 200 K N 0.054 120.499 120.400 0.075 0.000 2.148 200 K HA -0.154 4.166 4.320 0.000 0.000 0.204 200 K C 1.986 178.692 176.600 0.177 0.000 1.050 200 K CA 1.022 57.394 56.287 0.142 0.000 0.942 200 K CB -0.638 31.943 32.500 0.136 0.000 0.724 200 K HN 0.352 nan 8.250 nan 0.000 0.446 201 Y N 1.211 121.557 120.300 0.077 0.000 2.242 201 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 201 Y C 1.833 177.760 175.900 0.045 0.000 1.137 201 Y CA 0.993 59.126 58.100 0.054 0.000 1.181 201 Y CB -0.127 38.357 38.460 0.040 0.000 0.989 201 Y HN -0.152 nan 8.280 nan 0.000 0.527 202 L N -0.766 120.477 121.223 0.035 0.000 1.988 202 L HA -0.219 4.121 4.340 0.000 0.000 0.207 202 L C 2.400 179.156 176.870 -0.190 0.000 1.071 202 L CA 1.710 56.472 54.840 -0.130 0.000 0.744 202 L CB -1.502 40.512 42.059 -0.075 0.000 0.893 202 L HN 0.420 nan 8.230 nan 0.000 0.433 203 W N 0.041 121.266 121.300 -0.125 0.000 2.436 203 W HA -0.031 4.629 4.660 0.000 0.000 0.284 203 W C 1.231 177.710 176.519 -0.067 0.000 1.225 203 W CA 0.512 57.811 57.345 -0.077 0.000 1.271 203 W CB 0.050 29.484 29.460 -0.043 0.000 1.114 203 W HN 0.122 nan 8.180 nan 0.000 0.559 204 K N 0.242 120.726 120.400 0.139 0.000 2.210 204 K HA 0.063 4.383 4.320 0.000 0.000 0.236 204 K C -0.435 176.151 176.600 -0.024 0.000 1.016 204 K CA -0.664 55.669 56.287 0.077 0.000 0.913 204 K CB 0.781 33.350 32.500 0.116 0.000 1.141 204 K HN -0.444 nan 8.250 nan 0.000 0.462 205 D N 2.211 122.614 120.400 0.004 0.000 2.741 205 D HA 0.219 4.859 4.640 0.000 0.000 0.233 205 D C -0.951 175.352 176.300 0.006 0.000 1.160 205 D CA 0.042 54.029 54.000 -0.023 0.000 1.003 205 D CB -0.635 40.166 40.800 0.003 0.000 1.064 205 D HN 0.271 nan 8.370 nan 0.000 0.503 206 L N 0.048 121.264 121.223 -0.012 0.000 2.303 206 L HA 0.529 4.869 4.340 0.000 0.000 0.256 206 L C 0.686 177.629 176.870 0.122 0.000 1.034 206 L CA -1.091 53.778 54.840 0.048 0.000 0.832 206 L CB 2.094 44.196 42.059 0.073 0.000 1.403 206 L HN -0.007 nan 8.230 nan 0.000 0.419 207 T N -2.373 112.258 114.554 0.129 0.000 2.929 207 T HA 0.445 4.795 4.350 0.000 0.000 0.284 207 T C 1.174 175.973 174.700 0.164 0.000 1.014 207 T CA -0.810 61.409 62.100 0.198 0.000 1.051 207 T CB 1.195 70.108 68.868 0.076 0.000 1.028 207 T HN 0.489 nan 8.240 nan 0.000 0.485 208 L N 0.516 121.762 121.223 0.038 0.000 2.043 208 L HA -0.151 4.189 4.340 0.000 0.000 0.212 208 L C 2.429 179.284 176.870 -0.025 0.000 1.075 208 L CA 1.630 56.394 54.840 -0.127 0.000 0.752 208 L CB -0.551 41.324 42.059 -0.306 0.000 0.891 208 L HN 0.756 nan 8.230 nan 0.000 0.432 209 D N -0.576 119.812 120.400 -0.021 0.000 2.144 209 D HA -0.174 4.466 4.640 0.000 0.000 0.199 209 D C 2.254 178.534 176.300 -0.034 0.000 0.984 209 D CA 1.073 55.082 54.000 0.015 0.000 0.834 209 D CB -0.025 40.776 40.800 0.002 0.000 0.955 209 D HN 0.474 nan 8.370 nan 0.000 0.465 210 Q N 0.641 120.359 119.800 -0.136 0.000 1.967 210 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 210 Q C 2.379 178.008 176.000 -0.618 0.000 0.985 210 Q CA 1.390 56.940 55.803 -0.422 0.000 0.839 210 Q CB -0.222 28.273 28.738 -0.406 0.000 0.906 210 Q HN 0.173 nan 8.270 nan 0.000 0.423 211 A N 0.507 123.135 122.820 -0.320 0.000 1.915 211 A HA -0.282 4.038 4.320 0.000 0.000 0.220 211 A C 1.974 179.550 177.584 -0.013 0.000 1.198 211 A CA 2.006 53.977 52.037 -0.111 0.000 0.647 211 A CB -1.123 17.940 19.000 0.104 0.000 0.825 211 A HN 0.581 nan 8.150 nan 0.000 0.456 212 Y N 1.795 122.040 120.300 -0.092 0.000 2.200 212 Y HA -0.200 4.350 4.550 0.000 0.000 0.290 212 Y C 2.892 178.777 175.900 -0.026 0.000 1.137 212 Y CA 1.825 59.903 58.100 -0.038 0.000 1.163 212 Y CB -0.491 37.947 38.460 -0.037 0.000 0.988 212 Y HN 0.446 nan 8.280 nan 0.000 0.518 213 S N -0.870 114.734 115.700 -0.160 0.000 2.402 213 S HA -0.210 4.260 4.470 0.000 0.000 0.229 213 S C 1.825 176.399 174.600 -0.044 0.000 1.021 213 S CA 1.155 59.250 58.200 -0.176 0.000 0.974 213 S CB -1.156 62.005 63.200 -0.064 0.000 0.800 213 S HN 0.467 nan 8.310 nan 0.000 0.484 214 Y N 2.387 122.624 120.300 -0.105 0.000 2.224 214 Y HA 0.173 4.723 4.550 0.000 0.000 0.289 214 Y C 3.008 178.822 175.900 -0.143 0.000 1.146 214 Y CA -0.200 57.843 58.100 -0.096 0.000 1.182 214 Y CB -1.469 36.961 38.460 -0.050 0.000 0.983 214 Y HN 0.405 nan 8.280 nan 0.000 0.524 215 A N -0.322 122.487 122.820 -0.018 0.000 1.877 215 A HA -0.130 4.190 4.320 0.000 0.000 0.216 215 A C 2.548 180.015 177.584 -0.194 0.000 1.186 215 A CA 2.006 53.972 52.037 -0.117 0.000 0.620 215 A CB -1.136 17.780 19.000 -0.138 0.000 0.822 215 A HN 0.218 nan 8.150 nan 0.000 0.443 216 V N 0.140 119.875 119.914 -0.299 0.000 2.358 216 V HA -0.193 3.927 4.120 0.000 0.000 0.246 216 V C 2.627 178.633 176.094 -0.146 0.000 1.047 216 V CA 2.098 64.247 62.300 -0.253 0.000 1.035 216 V CB -0.701 30.930 31.823 -0.320 0.000 0.658 216 V HN 0.492 nan 8.190 nan 0.000 0.452 217 E N 0.485 120.625 120.200 -0.100 0.000 2.031 217 E HA -0.186 4.164 4.350 0.000 0.000 0.193 217 E C 2.070 178.614 176.600 -0.093 0.000 0.994 217 E CA 1.436 57.795 56.400 -0.069 0.000 0.800 217 E CB -0.664 29.021 29.700 -0.025 0.000 0.752 217 E HN 0.698 nan 8.360 nan 0.000 0.447 218 N N 0.711 119.347 118.700 -0.106 0.000 2.205 218 N HA -0.158 4.582 4.740 0.000 0.000 0.186 218 N C 1.820 177.219 175.510 -0.185 0.000 1.015 218 N CA 0.858 53.821 53.050 -0.144 0.000 0.862 218 N CB -0.081 38.312 38.487 -0.156 0.000 0.986 218 N HN 0.094 nan 8.380 nan 0.000 0.429 219 A N 1.806 124.516 122.820 -0.183 0.000 1.978 219 A HA -0.191 4.129 4.320 0.000 0.000 0.220 219 A C 2.062 179.515 177.584 -0.218 0.000 1.170 219 A CA 1.345 53.252 52.037 -0.217 0.000 0.636 219 A CB -0.274 18.614 19.000 -0.186 0.000 0.810 219 A HN 0.232 nan 8.150 nan 0.000 0.448 220 K N -0.352 119.952 120.400 -0.160 0.000 2.026 220 K HA -0.165 4.155 4.320 0.000 0.000 0.208 220 K C 1.626 178.140 176.600 -0.143 0.000 1.048 220 K CA 1.780 57.982 56.287 -0.141 0.000 0.929 220 K CB -0.361 32.081 32.500 -0.097 0.000 0.713 220 K HN 0.512 nan 8.250 nan 0.000 0.439 221 D N 0.866 121.206 120.400 -0.100 0.000 2.149 221 D HA -0.141 4.499 4.640 0.000 0.000 0.198 221 D C 1.788 178.079 176.300 -0.014 0.000 0.990 221 D CA 1.063 55.068 54.000 0.008 0.000 0.839 221 D CB -0.057 40.802 40.800 0.098 0.000 0.948 221 D HN 0.139 nan 8.370 nan 0.000 0.460 222 I N 0.377 120.833 120.570 -0.190 0.000 2.252 222 I HA -0.207 3.963 4.170 0.000 0.000 0.245 222 I C 2.118 178.225 176.117 -0.017 0.000 1.102 222 I CA 0.821 61.968 61.300 -0.254 0.000 1.385 222 I CB -0.177 37.515 38.000 -0.513 0.000 1.064 222 I HN 0.059 nan 8.210 nan 0.000 0.414 223 I N 0.939 121.402 120.570 -0.179 0.000 2.286 223 I HA -0.265 3.905 4.170 0.000 0.000 0.248 223 I C 2.700 178.763 176.117 -0.090 0.000 1.115 223 I CA 1.206 62.353 61.300 -0.255 0.000 1.392 223 I CB -0.429 37.273 38.000 -0.497 0.000 1.065 223 I HN 0.165 nan 8.210 nan 0.000 0.418 224 A N -0.416 122.336 122.820 -0.113 0.000 2.186 224 A HA -0.223 4.097 4.320 0.000 0.000 0.219 224 A C 2.168 179.718 177.584 -0.058 0.000 1.159 224 A CA 1.332 53.286 52.037 -0.139 0.000 0.680 224 A CB -1.115 17.666 19.000 -0.365 0.000 0.787 224 A HN 0.588 nan 8.150 nan 0.000 0.467 225 C N -1.185 118.103 119.300 -0.019 0.000 2.539 225 C HA 0.382 4.842 4.460 0.000 0.000 0.271 225 C C 2.011 176.856 174.990 -0.242 0.000 1.412 225 C CA 0.437 59.408 59.018 -0.079 0.000 1.729 225 C CB -1.479 26.198 27.740 -0.106 0.000 1.739 225 C HN 1.076 nan 8.230 nan 0.000 0.570 226 G N -0.245 108.464 108.800 -0.153 0.000 2.141 226 G HA2 -0.234 3.726 3.960 0.000 0.000 0.231 226 G HA3 -0.234 3.726 3.960 0.000 0.000 0.231 226 G C 0.021 174.884 174.900 -0.061 0.000 0.984 226 G CA -0.526 44.515 45.100 -0.099 0.000 0.660 226 G HN 0.470 nan 8.290 nan 0.000 0.525 227 F N 1.208 121.224 119.950 0.111 0.000 2.602 227 F HA 0.306 4.833 4.527 0.000 0.000 0.367 227 F C 1.087 177.054 175.800 0.278 0.000 1.126 227 F CA 0.186 58.291 58.000 0.175 0.000 1.321 227 F CB 0.516 39.613 39.000 0.161 0.000 1.094 227 F HN 0.036 nan 8.300 nan 0.000 0.594 228 D N 3.578 124.240 120.400 0.436 0.000 2.339 228 D HA 0.016 4.656 4.640 0.000 0.000 0.256 228 D C 0.941 177.397 176.300 0.261 0.000 1.214 228 D CA 0.112 54.286 54.000 0.290 0.000 0.877 228 D CB 0.668 41.583 40.800 0.192 0.000 1.111 228 D HN 0.593 nan 8.370 nan 0.000 0.478 229 I N 3.858 124.478 120.570 0.084 0.000 2.700 229 I HA -0.235 3.935 4.170 0.000 0.000 0.261 229 I C 0.963 176.913 176.117 -0.279 0.000 1.219 229 I CA 0.726 61.731 61.300 -0.491 0.000 1.463 229 I CB 0.154 37.715 38.000 -0.732 0.000 1.092 229 I HN 0.309 nan 8.210 nan 0.000 0.452 230 N N 0.765 119.412 118.700 -0.087 0.000 2.353 230 N HA 0.002 4.742 4.740 0.000 0.000 0.185 230 N C 0.878 176.414 175.510 0.043 0.000 1.098 230 N CA 0.555 53.569 53.050 -0.060 0.000 0.872 230 N CB 0.268 38.712 38.487 -0.071 0.000 0.970 230 N HN 0.462 nan 8.380 nan 0.000 0.467 231 K N -0.207 120.273 120.400 0.133 0.000 2.438 231 K HA 0.106 4.426 4.320 0.000 0.000 0.206 231 K C 0.226 176.941 176.600 0.192 0.000 1.081 231 K CA 0.063 56.521 56.287 0.284 0.000 1.053 231 K CB 1.309 34.038 32.500 0.382 0.000 0.908 231 K HN -0.031 nan 8.250 nan 0.000 0.556 232 T N -1.136 113.520 114.554 0.171 0.000 2.952 232 T HA 0.453 4.803 4.350 0.000 0.000 0.305 232 T C -1.769 173.081 174.700 0.249 0.000 1.064 232 T CA -0.730 61.479 62.100 0.181 0.000 1.008 232 T CB 1.125 70.109 68.868 0.194 0.000 1.078 232 T HN 0.043 nan 8.240 nan 0.000 0.459 233 F N 5.744 125.690 119.950 -0.007 0.000 2.402 233 F HA 0.720 5.247 4.527 -0.000 0.000 0.355 233 F C -1.135 174.715 175.800 0.084 0.000 1.123 233 F CA -1.979 56.019 58.000 -0.004 0.000 1.021 233 F CB 0.717 39.607 39.000 -0.183 0.000 1.160 233 F HN 0.590 nan 8.300 nan 0.000 0.451 234 I N 8.149 128.578 120.570 -0.235 0.000 2.354 234 I HA 0.378 4.548 4.170 0.000 0.000 0.292 234 I C -1.015 174.769 176.117 -0.555 0.000 0.989 234 I CA -0.832 60.267 61.300 -0.335 0.000 1.188 234 I CB 1.173 39.073 38.000 -0.167 0.000 1.342 234 I HN 0.513 nan 8.210 nan 0.000 0.457 235 F N 3.494 123.008 119.950 -0.726 0.000 2.576 235 F HA 0.701 5.228 4.527 -0.000 0.000 0.313 235 F C -0.227 175.460 175.800 -0.189 0.000 1.078 235 F CA -1.229 56.424 58.000 -0.579 0.000 0.921 235 F CB 1.351 39.808 39.000 -0.904 0.000 1.232 235 F HN 0.339 nan 8.300 nan 0.000 0.459 236 S N 1.314 117.069 115.700 0.092 0.000 2.562 236 S HA 0.254 4.724 4.470 0.000 0.000 0.275 236 S C 0.390 175.162 174.600 0.287 0.000 1.281 236 S CA -0.388 57.898 58.200 0.143 0.000 1.045 236 S CB 0.861 64.265 63.200 0.339 0.000 0.962 236 S HN 0.722 nan 8.310 nan 0.000 0.503 237 D N 3.079 123.632 120.400 0.256 0.000 2.097 237 D HA -0.046 4.593 4.640 0.000 0.000 0.197 237 D C 1.880 178.371 176.300 0.318 0.000 0.984 237 D CA 1.315 55.541 54.000 0.376 0.000 0.826 237 D CB -0.277 40.765 40.800 0.403 0.000 0.973 237 D HN 0.613 nan 8.370 nan 0.000 0.460 238 L N 0.463 121.827 121.223 0.235 0.000 2.127 238 L HA -0.194 4.146 4.340 0.000 0.000 0.211 238 L C 1.924 178.848 176.870 0.090 0.000 1.089 238 L CA 0.980 55.897 54.840 0.128 0.000 0.757 238 L CB -0.251 41.842 42.059 0.057 0.000 0.899 238 L HN -0.055 nan 8.230 nan 0.000 0.434 239 D N -1.207 119.287 120.400 0.158 0.000 2.154 239 D HA -0.172 4.468 4.640 0.000 0.000 0.211 239 D C 1.938 178.368 176.300 0.216 0.000 0.977 239 D CA 0.803 54.891 54.000 0.146 0.000 0.869 239 D CB -0.111 40.827 40.800 0.229 0.000 1.022 239 D HN 0.136 nan 8.370 nan 0.000 0.461 240 Y N 0.543 120.936 120.300 0.155 0.000 2.274 240 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 240 Y C 2.108 178.045 175.900 0.062 0.000 1.145 240 Y CA 1.232 59.389 58.100 0.095 0.000 1.203 240 Y CB -0.391 38.089 38.460 0.033 0.000 0.984 240 Y HN -0.051 nan 8.280 nan 0.000 0.533 241 M N -0.078 119.590 119.600 0.114 0.000 2.106 241 M HA -0.089 4.391 4.480 0.000 0.000 0.259 241 M C 2.005 178.309 176.300 0.006 0.000 1.068 241 M CA 2.195 57.595 55.300 0.167 0.000 1.100 241 M CB -0.969 31.787 32.600 0.261 0.000 1.351 241 M HN 0.213 nan 8.290 nan 0.000 0.404 242 G N -0.380 108.417 108.800 -0.004 0.000 3.124 242 G HA2 0.230 4.190 3.960 0.000 0.000 0.212 242 G HA3 0.230 4.190 3.960 0.000 0.000 0.212 242 G C 0.819 175.691 174.900 -0.046 0.000 1.181 242 G CA 0.485 45.562 45.100 -0.039 0.000 0.803 242 G HN 0.660 nan 8.290 nan 0.000 0.529 243 M N -1.669 117.881 119.600 -0.083 0.000 2.783 243 M HA 0.426 4.906 4.480 0.000 0.000 0.443 243 M C -0.256 175.950 176.300 -0.157 0.000 1.265 243 M CA -0.420 54.842 55.300 -0.064 0.000 0.844 243 M CB 0.866 33.484 32.600 0.030 0.000 1.596 243 M HN -0.049 nan 8.290 nan 0.000 0.546 244 S N 0.887 116.405 115.700 -0.303 0.000 2.473 244 S HA 0.508 4.978 4.470 0.000 0.000 0.307 244 S C 0.859 175.362 174.600 -0.162 0.000 1.094 244 S CA -0.030 57.938 58.200 -0.388 0.000 1.070 244 S CB 1.661 64.262 63.200 -0.998 0.000 1.019 244 S HN 0.450 nan 8.310 nan 0.000 0.480 245 S N 3.254 118.897 115.700 -0.094 0.000 2.522 245 S HA 0.153 4.623 4.470 0.000 0.000 0.227 245 S C 1.330 175.918 174.600 -0.021 0.000 0.986 245 S CA 0.604 58.783 58.200 -0.034 0.000 0.929 245 S CB -0.041 63.149 63.200 -0.017 0.000 0.769 245 S HN 0.856 nan 8.310 nan 0.000 0.529 246 G N -0.391 108.383 108.800 -0.043 0.000 2.727 246 G HA2 0.220 4.180 3.960 0.000 0.000 0.207 246 G HA3 0.220 4.180 3.960 0.000 0.000 0.207 246 G C 0.766 175.659 174.900 -0.012 0.000 1.060 246 G CA -0.167 44.917 45.100 -0.027 0.000 0.814 246 G HN 0.383 nan 8.290 nan 0.000 0.576 247 F N 1.139 120.956 119.950 -0.221 0.000 2.051 247 F HA -0.046 4.481 4.527 0.000 0.000 0.296 247 F C 2.278 178.056 175.800 -0.036 0.000 1.122 247 F CA 1.347 59.233 58.000 -0.189 0.000 1.201 247 F CB -0.379 38.431 39.000 -0.317 0.000 0.978 247 F HN 0.167 nan 8.300 nan 0.000 0.472 248 Y N 1.232 121.481 120.300 -0.085 0.000 2.256 248 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 248 Y C 2.269 178.100 175.900 -0.114 0.000 1.155 248 Y CA 1.886 59.913 58.100 -0.122 0.000 1.203 248 Y CB -0.600 37.841 38.460 -0.032 0.000 0.980 248 Y HN 0.078 nan 8.280 nan 0.000 0.530 249 K N -0.277 120.010 120.400 -0.189 0.000 2.057 249 K HA -0.174 4.146 4.320 0.000 0.000 0.207 249 K C 1.847 178.320 176.600 -0.212 0.000 1.049 249 K CA 1.394 57.547 56.287 -0.222 0.000 0.931 249 K CB -0.176 32.277 32.500 -0.077 0.000 0.714 249 K HN 0.281 nan 8.250 nan 0.000 0.440 250 N N 0.504 119.110 118.700 -0.156 0.000 2.188 250 N HA -0.105 4.635 4.740 0.000 0.000 0.184 250 N C 1.801 177.235 175.510 -0.127 0.000 1.018 250 N CA 0.806 53.817 53.050 -0.065 0.000 0.858 250 N CB -0.155 38.348 38.487 0.027 0.000 0.989 250 N HN -0.057 nan 8.380 nan 0.000 0.426 251 V N 0.856 120.594 119.914 -0.294 0.000 2.343 251 V HA -0.174 3.946 4.120 0.000 0.000 0.247 251 V C 2.400 178.362 176.094 -0.219 0.000 1.051 251 V CA 1.186 63.328 62.300 -0.263 0.000 1.036 251 V CB -0.434 31.206 31.823 -0.306 0.000 0.654 251 V HN 0.058 nan 8.190 nan 0.000 0.451 252 V N -0.360 119.328 119.914 -0.376 0.000 2.358 252 V HA -0.254 3.866 4.120 0.000 0.000 0.246 252 V C 2.390 178.396 176.094 -0.147 0.000 1.047 252 V CA 1.935 64.048 62.300 -0.312 0.000 1.035 252 V CB -0.742 30.801 31.823 -0.468 0.000 0.658 252 V HN 0.532 nan 8.190 nan 0.000 0.452 253 K N -0.043 120.291 120.400 -0.111 0.000 2.063 253 K HA -0.128 4.192 4.320 0.000 0.000 0.208 253 K C 2.034 178.701 176.600 0.112 0.000 1.048 253 K CA 1.675 57.958 56.287 -0.007 0.000 0.928 253 K CB -0.329 32.142 32.500 -0.048 0.000 0.713 253 K HN 0.403 nan 8.250 nan 0.000 0.442 254 I N 1.282 121.893 120.570 0.069 0.000 2.202 254 I HA -0.281 3.889 4.170 0.000 0.000 0.242 254 I C 2.419 178.600 176.117 0.106 0.000 1.091 254 I CA 1.268 62.648 61.300 0.132 0.000 1.368 254 I CB -0.286 37.803 38.000 0.148 0.000 1.058 254 I HN 0.190 nan 8.210 nan 0.000 0.410 255 Q N 0.638 120.458 119.800 0.034 0.000 2.197 255 Q HA -0.292 4.048 4.340 0.000 0.000 0.207 255 Q C 2.105 178.096 176.000 -0.015 0.000 0.984 255 Q CA 1.608 57.424 55.803 0.021 0.000 0.869 255 Q CB -0.202 28.531 28.738 -0.007 0.000 0.906 255 Q HN 0.279 nan 8.270 nan 0.000 0.426 256 K N 0.077 120.428 120.400 -0.082 0.000 2.283 256 K HA -0.118 4.202 4.320 0.000 0.000 0.202 256 K C 0.781 177.116 176.600 -0.442 0.000 1.048 256 K CA 1.107 57.232 56.287 -0.271 0.000 0.948 256 K CB 0.214 32.487 32.500 -0.379 0.000 0.742 256 K HN 0.293 nan 8.250 nan 0.000 0.458 257 H N -0.676 118.396 119.070 0.003 0.000 2.512 257 H HA 0.272 4.828 4.556 0.000 0.000 0.276 257 H C -0.908 174.444 175.328 0.040 0.000 1.126 257 H CA -0.211 55.844 56.048 0.011 0.000 1.060 257 H CB 0.571 30.328 29.762 -0.009 0.000 1.646 257 H HN -0.132 nan 8.280 nan 0.000 0.571 258 V N 2.159 122.140 119.914 0.111 0.000 2.569 258 V HA 0.159 4.279 4.120 0.000 0.000 0.301 258 V C 0.415 176.575 176.094 0.109 0.000 1.044 258 V CA -0.865 61.507 62.300 0.120 0.000 0.874 258 V CB 2.070 33.979 31.823 0.143 0.000 1.002 258 V HN 0.386 nan 8.190 nan 0.000 0.424 259 T N 0.887 115.505 114.554 0.107 0.000 2.918 259 T HA 0.423 4.773 4.350 0.000 0.000 0.283 259 T C 0.890 175.693 174.700 0.172 0.000 1.001 259 T CA -0.310 61.869 62.100 0.131 0.000 1.041 259 T CB 1.164 70.097 68.868 0.110 0.000 1.028 259 T HN 0.403 nan 8.240 nan 0.000 0.511 260 F N 1.988 121.993 119.950 0.092 0.000 2.126 260 F HA -0.107 4.420 4.527 0.000 0.000 0.299 260 F C 2.069 177.949 175.800 0.133 0.000 1.096 260 F CA 1.779 59.853 58.000 0.124 0.000 1.255 260 F CB -0.815 38.239 39.000 0.090 0.000 0.997 260 F HN 0.742 nan 8.300 nan 0.000 0.479 261 N N -0.279 118.473 118.700 0.087 0.000 2.069 261 N HA -0.257 4.483 4.740 0.000 0.000 0.191 261 N C 1.843 177.304 175.510 -0.082 0.000 1.031 261 N CA 1.567 54.612 53.050 -0.009 0.000 0.852 261 N CB -0.240 38.293 38.487 0.076 0.000 1.018 261 N HN 0.483 nan 8.380 nan 0.000 0.423 262 Q N 0.224 120.014 119.800 -0.017 0.000 2.045 262 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 262 Q C 2.333 178.306 176.000 -0.045 0.000 0.991 262 Q CA 2.040 57.833 55.803 -0.017 0.000 0.851 262 Q CB -0.242 28.519 28.738 0.038 0.000 0.911 262 Q HN 0.451 nan 8.270 nan 0.000 0.418 263 V N -1.699 118.217 119.914 0.002 0.000 3.041 263 V HA -0.097 4.023 4.120 0.000 0.000 0.260 263 V C 1.990 178.015 176.094 -0.115 0.000 1.105 263 V CA 1.544 63.904 62.300 0.099 0.000 1.125 263 V CB -0.449 31.582 31.823 0.347 0.000 0.730 263 V HN 0.197 nan 8.190 nan 0.000 0.479 264 K N 1.356 121.584 120.400 -0.286 0.000 2.031 264 K HA 0.012 4.332 4.320 0.000 0.000 0.205 264 K C 2.096 178.574 176.600 -0.204 0.000 1.049 264 K CA 1.551 57.645 56.287 -0.323 0.000 0.939 264 K CB -0.649 31.580 32.500 -0.451 0.000 0.717 264 K HN 0.565 nan 8.250 nan 0.000 0.438 265 G N 0.309 109.001 108.800 -0.181 0.000 2.572 265 G HA2 -0.064 3.896 3.960 0.000 0.000 0.216 265 G HA3 -0.064 3.896 3.960 0.000 0.000 0.216 265 G C 1.303 176.054 174.900 -0.248 0.000 1.133 265 G CA 0.245 45.247 45.100 -0.164 0.000 0.791 265 G HN 0.206 nan 8.290 nan 0.000 0.538 266 I N -1.110 119.248 120.570 -0.354 0.000 2.512 266 I HA 0.177 4.347 4.170 0.000 0.000 0.247 266 I C 1.475 177.067 176.117 -0.875 0.000 1.094 266 I CA 0.565 61.477 61.300 -0.647 0.000 1.427 266 I CB 0.118 37.605 38.000 -0.855 0.000 1.149 266 I HN 0.058 nan 8.210 nan 0.000 0.438 267 F N 0.637 120.259 119.950 -0.546 0.000 2.695 267 F HA 0.380 4.907 4.527 -0.000 0.000 0.303 267 F C 1.607 177.097 175.800 -0.518 0.000 1.091 267 F CA 0.213 57.810 58.000 -0.671 0.000 1.300 267 F CB 0.035 38.319 39.000 -1.193 0.000 1.071 267 F HN 0.133 nan 8.300 nan 0.000 0.578 268 G N 0.549 109.199 108.800 -0.250 0.000 2.198 268 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 268 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 268 G C 0.191 175.131 174.900 0.067 0.000 1.025 268 G CA -0.401 44.651 45.100 -0.080 0.000 0.769 268 G HN 0.106 nan 8.290 nan 0.000 0.507 269 F N 0.008 120.005 119.950 0.078 0.000 2.532 269 F HA 0.642 5.169 4.527 0.000 0.000 0.323 269 F C 1.147 177.007 175.800 0.099 0.000 1.234 269 F CA 0.318 58.372 58.000 0.090 0.000 1.323 269 F CB 0.773 39.803 39.000 0.049 0.000 1.183 269 F HN 0.114 nan 8.300 nan 0.000 0.589 270 T N -0.824 113.982 114.554 0.420 0.000 2.864 270 T HA 0.277 4.627 4.350 0.000 0.000 0.299 270 T C 0.303 175.227 174.700 0.374 0.000 1.166 270 T CA -0.607 61.714 62.100 0.368 0.000 1.007 270 T CB 1.188 70.184 68.868 0.214 0.000 1.219 270 T HN 0.433 nan 8.240 nan 0.000 0.506 271 D N 0.814 121.374 120.400 0.266 0.000 2.271 271 D HA -0.046 4.594 4.640 0.000 0.000 0.207 271 D C 1.791 178.099 176.300 0.014 0.000 0.983 271 D CA 1.318 55.351 54.000 0.055 0.000 0.878 271 D CB 0.121 40.925 40.800 0.008 0.000 0.920 271 D HN 0.353 nan 8.370 nan 0.000 0.479 272 S N -0.371 115.358 115.700 0.048 0.000 2.527 272 S HA -0.038 4.432 4.470 0.000 0.000 0.222 272 S C 0.314 174.902 174.600 -0.021 0.000 0.985 272 S CA -0.170 58.035 58.200 0.009 0.000 0.921 272 S CB -0.001 63.211 63.200 0.020 0.000 0.772 272 S HN 0.086 nan 8.310 nan 0.000 0.529 273 D N 1.956 122.349 120.400 -0.012 0.000 2.362 273 D HA 0.131 4.771 4.640 0.000 0.000 0.242 273 D C 0.662 176.872 176.300 -0.151 0.000 1.132 273 D CA 0.073 54.010 54.000 -0.106 0.000 0.907 273 D CB 0.753 41.465 40.800 -0.147 0.000 1.195 273 D HN 0.496 nan 8.370 nan 0.000 0.429 274 C N 0.482 119.650 119.300 -0.219 0.000 2.657 274 C HA 0.261 4.721 4.460 0.000 0.000 0.404 274 C C 2.438 177.311 174.990 -0.195 0.000 1.291 274 C CA -0.896 58.010 59.018 -0.187 0.000 2.218 274 C CB -0.776 26.844 27.740 -0.200 0.000 2.687 274 C HN 0.695 nan 8.230 nan 0.000 0.634 275 I N 0.620 121.116 120.570 -0.123 0.000 2.567 275 I HA 0.103 4.273 4.170 0.000 0.000 0.257 275 I C 1.943 178.010 176.117 -0.082 0.000 1.184 275 I CA 1.691 62.938 61.300 -0.088 0.000 1.451 275 I CB -1.154 36.818 38.000 -0.046 0.000 1.089 275 I HN 0.828 nan 8.210 nan 0.000 0.441 276 G N 1.869 110.611 108.800 -0.095 0.000 2.418 276 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 276 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 276 G C 1.745 176.591 174.900 -0.090 0.000 1.158 276 G CA 0.715 45.789 45.100 -0.042 0.000 0.771 276 G HN 0.420 nan 8.290 nan 0.000 0.545 277 K N -0.144 120.045 120.400 -0.351 0.000 2.025 277 K HA 0.028 4.348 4.320 0.000 0.000 0.207 277 K C 2.445 178.702 176.600 -0.572 0.000 1.049 277 K CA 0.777 56.695 56.287 -0.614 0.000 0.933 277 K CB -0.222 31.599 32.500 -1.131 0.000 0.714 277 K HN 0.148 nan 8.250 nan 0.000 0.438 278 I N 1.756 121.988 120.570 -0.564 0.000 2.185 278 I HA -0.295 3.875 4.170 0.000 0.000 0.246 278 I C 2.393 178.518 176.117 0.012 0.000 1.088 278 I CA 1.899 63.000 61.300 -0.331 0.000 1.347 278 I CB -1.466 36.551 38.000 0.028 0.000 1.041 278 I HN 0.198 nan 8.210 nan 0.000 0.415 279 S N -0.489 115.243 115.700 0.053 0.000 2.517 279 S HA -0.020 4.450 4.470 0.000 0.000 0.214 279 S C 1.844 176.548 174.600 0.173 0.000 0.991 279 S CA -0.305 57.972 58.200 0.128 0.000 0.906 279 S CB -0.857 62.408 63.200 0.108 0.000 0.789 279 S HN 0.334 nan 8.310 nan 0.000 0.513 280 F N 4.192 124.220 119.950 0.130 0.000 2.154 280 F HA 0.058 4.585 4.527 -0.000 0.000 0.301 280 F C -1.302 174.641 175.800 0.238 0.000 1.087 280 F CA 0.707 58.842 58.000 0.225 0.000 1.274 280 F CB -1.452 37.773 39.000 0.374 0.000 1.009 280 F HN 0.192 nan 8.300 nan 0.000 0.485 281 P HA -0.230 nan 4.420 nan 0.000 0.218 281 P C 1.478 178.734 177.300 -0.072 0.000 1.146 281 P CA 2.275 65.355 63.100 -0.033 0.000 0.820 281 P CB -0.349 31.319 31.700 -0.053 0.000 0.778 282 A N -0.829 121.958 122.820 -0.055 0.000 1.968 282 A HA -0.138 4.182 4.320 0.000 0.000 0.217 282 A C 2.023 179.543 177.584 -0.107 0.000 1.169 282 A CA 1.126 53.153 52.037 -0.017 0.000 0.638 282 A CB -1.219 17.790 19.000 0.014 0.000 0.812 282 A HN 0.051 nan 8.150 nan 0.000 0.446 283 I N -0.192 120.227 120.570 -0.252 0.000 2.315 283 I HA -0.228 3.942 4.170 0.000 0.000 0.248 283 I C 2.557 178.608 176.117 -0.110 0.000 1.117 283 I CA 1.877 63.064 61.300 -0.187 0.000 1.404 283 I CB -1.376 36.537 38.000 -0.145 0.000 1.071 283 I HN 0.555 nan 8.210 nan 0.000 0.419 284 Q N 0.860 120.434 119.800 -0.377 0.000 2.297 284 Q HA -0.042 4.298 4.340 0.000 0.000 0.204 284 Q C 2.226 178.363 176.000 0.228 0.000 0.962 284 Q CA 1.355 57.105 55.803 -0.089 0.000 0.879 284 Q CB 0.130 28.580 28.738 -0.480 0.000 0.947 284 Q HN 0.463 nan 8.270 nan 0.000 0.462 285 A N 0.464 123.371 122.820 0.144 0.000 1.898 285 A HA 0.038 4.358 4.320 0.000 0.000 0.214 285 A C 2.294 179.944 177.584 0.109 0.000 1.183 285 A CA 1.144 53.324 52.037 0.238 0.000 0.622 285 A CB -0.934 18.203 19.000 0.228 0.000 0.824 285 A HN 0.509 nan 8.150 nan 0.000 0.444 286 A N 0.702 123.571 122.820 0.082 0.000 1.927 286 A HA -0.143 4.177 4.320 0.000 0.000 0.220 286 A C 0.101 177.712 177.584 0.045 0.000 1.185 286 A CA 2.059 54.118 52.037 0.037 0.000 0.639 286 A CB -1.727 17.070 19.000 -0.339 0.000 0.820 286 A HN 0.502 nan 8.150 nan 0.000 0.451 287 P HA 0.012 nan 4.420 nan 0.000 0.239 287 P C 0.852 178.045 177.300 -0.179 0.000 1.184 287 P CA 1.011 64.119 63.100 0.014 0.000 0.760 287 P CB -0.095 31.508 31.700 -0.161 0.000 0.884 288 S N -0.852 114.632 115.700 -0.360 0.000 2.555 288 S HA 0.044 4.514 4.470 0.000 0.000 0.230 288 S C 0.364 174.638 174.600 -0.542 0.000 0.978 288 S CA 0.573 58.487 58.200 -0.475 0.000 0.934 288 S CB -0.526 62.234 63.200 -0.733 0.000 0.766 288 S HN 0.097 nan 8.310 nan 0.000 0.533 289 F N 1.100 121.079 119.950 0.049 0.000 2.449 289 F HA 0.342 4.869 4.527 0.000 0.000 0.342 289 F C 1.399 177.098 175.800 -0.169 0.000 1.127 289 F CA -1.691 56.200 58.000 -0.183 0.000 0.975 289 F CB 0.948 39.633 39.000 -0.525 0.000 1.146 289 F HN -0.052 nan 8.300 nan 0.000 0.444 290 S N 1.394 117.033 115.700 -0.102 0.000 2.392 290 S HA -0.323 4.147 4.470 0.000 0.000 0.232 290 S C 1.304 175.785 174.600 -0.198 0.000 1.041 290 S CA 1.740 59.667 58.200 -0.455 0.000 1.026 290 S CB -1.088 61.583 63.200 -0.882 0.000 0.845 290 S HN 0.839 nan 8.310 nan 0.000 0.465 291 N N 0.423 118.989 118.700 -0.224 0.000 2.575 291 N HA 0.069 4.809 4.740 0.000 0.000 0.192 291 N C 1.098 176.542 175.510 -0.111 0.000 1.200 291 N CA 0.567 53.528 53.050 -0.147 0.000 0.897 291 N CB -0.135 38.257 38.487 -0.159 0.000 0.990 291 N HN 0.284 nan 8.380 nan 0.000 0.449 292 S N -0.309 115.295 115.700 -0.160 0.000 2.501 292 S HA 0.139 4.609 4.470 0.000 0.000 0.220 292 S C -0.376 173.896 174.600 -0.547 0.000 0.997 292 S CA 0.195 58.221 58.200 -0.290 0.000 0.919 292 S CB -0.018 62.969 63.200 -0.354 0.000 0.778 292 S HN 0.358 nan 8.310 nan 0.000 0.523 293 F N 0.830 120.840 119.950 0.099 0.000 2.471 293 F HA 0.395 4.922 4.527 0.000 0.000 0.318 293 F C -2.198 173.591 175.800 -0.019 0.000 1.308 293 F CA -2.350 55.674 58.000 0.040 0.000 1.162 293 F CB 0.872 39.853 39.000 -0.032 0.000 1.383 293 F HN -0.053 nan 8.300 nan 0.000 0.552 294 P HA -0.235 nan 4.420 nan 0.000 0.216 294 P C 1.285 178.570 177.300 -0.025 0.000 1.153 294 P CA 1.760 64.868 63.100 0.013 0.000 0.858 294 P CB 0.225 31.925 31.700 0.000 0.000 0.789 295 Q N -0.552 119.214 119.800 -0.057 0.000 2.084 295 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 295 Q C 2.102 177.987 176.000 -0.193 0.000 0.978 295 Q CA 1.401 57.135 55.803 -0.116 0.000 0.844 295 Q CB -1.599 27.043 28.738 -0.160 0.000 0.898 295 Q HN 0.367 nan 8.270 nan 0.000 0.426 296 I N -2.073 118.305 120.570 -0.319 0.000 2.584 296 I HA 0.053 4.223 4.170 0.000 0.000 0.255 296 I C 0.860 176.525 176.117 -0.755 0.000 1.145 296 I CA 1.063 62.014 61.300 -0.581 0.000 1.462 296 I CB 0.189 37.660 38.000 -0.881 0.000 1.102 296 I HN 0.075 nan 8.210 nan 0.000 0.433 297 F N 1.176 120.941 119.950 -0.309 0.000 2.654 297 F HA 0.436 4.963 4.527 -0.000 0.000 0.303 297 F C 0.901 176.550 175.800 -0.253 0.000 1.099 297 F CA -0.430 57.261 58.000 -0.516 0.000 1.270 297 F CB -0.106 38.484 39.000 -0.682 0.000 1.024 297 F HN -0.080 nan 8.300 nan 0.000 0.548 298 R N 1.907 122.411 120.500 0.008 0.000 3.188 298 R HA -0.289 4.051 4.340 0.000 0.000 0.247 298 R C 0.411 176.713 176.300 0.005 0.000 0.918 298 R CA 0.912 57.041 56.100 0.049 0.000 0.629 298 R CB -2.058 28.315 30.300 0.122 0.000 1.087 298 R HN 0.707 nan 8.270 nan 0.000 0.462 299 D N -1.347 119.030 120.400 -0.039 0.000 3.006 299 D HA -0.255 4.385 4.640 0.000 0.000 0.208 299 D C 0.163 176.222 176.300 -0.402 0.000 1.116 299 D CA 1.763 55.691 54.000 -0.120 0.000 0.998 299 D CB -0.740 40.082 40.800 0.037 0.000 1.124 299 D HN 0.592 nan 8.370 nan 0.000 0.413 300 R N -0.474 119.782 120.500 -0.407 0.000 2.623 300 R HA 0.425 4.765 4.340 0.000 0.000 0.271 300 R C 1.393 177.499 176.300 -0.323 0.000 1.043 300 R CA 0.774 56.599 56.100 -0.460 0.000 1.083 300 R CB 0.858 31.018 30.300 -0.234 0.000 0.974 300 R HN 0.464 nan 8.270 nan 0.000 0.436 301 T N 0.169 114.572 114.554 -0.252 0.000 3.010 301 T HA -0.014 4.336 4.350 0.000 0.000 0.257 301 T C 0.269 174.910 174.700 -0.097 0.000 1.020 301 T CA 0.138 62.140 62.100 -0.164 0.000 0.938 301 T CB 0.224 69.074 68.868 -0.030 0.000 1.049 301 T HN 0.608 nan 8.240 nan 0.000 0.522 302 D N 0.497 120.854 120.400 -0.072 0.000 2.501 302 D HA 0.153 4.793 4.640 0.000 0.000 0.226 302 D C 0.226 176.522 176.300 -0.006 0.000 1.198 302 D CA -0.329 53.667 54.000 -0.006 0.000 0.830 302 D CB -0.537 40.281 40.800 0.030 0.000 1.014 302 D HN 0.393 nan 8.370 nan 0.000 0.496 303 I N 1.475 121.997 120.570 -0.080 0.000 2.379 303 I HA 0.043 4.213 4.170 0.000 0.000 0.290 303 I C 0.638 176.780 176.117 0.042 0.000 1.063 303 I CA -0.655 60.615 61.300 -0.049 0.000 1.351 303 I CB 0.743 38.563 38.000 -0.300 0.000 1.410 303 I HN -0.112 nan 8.210 nan 0.000 0.505 304 Q N 5.878 125.728 119.800 0.084 0.000 2.304 304 Q HA -0.031 4.309 4.340 0.000 0.000 0.301 304 Q C -0.803 175.180 176.000 -0.029 0.000 1.063 304 Q CA 0.530 56.359 55.803 0.043 0.000 0.947 304 Q CB 0.756 29.527 28.738 0.055 0.000 1.201 304 Q HN 0.729 nan 8.270 nan 0.000 0.389 305 C N 5.886 125.056 119.300 -0.215 0.000 2.379 305 C HA 0.762 5.222 4.460 0.000 0.000 0.323 305 C C -1.480 173.268 174.990 -0.403 0.000 1.262 305 C CA -0.973 57.712 59.018 -0.556 0.000 1.581 305 C CB 0.209 27.554 27.740 -0.658 0.000 2.221 305 C HN 0.885 nan 8.230 nan 0.000 0.497 306 L N 7.546 128.536 121.223 -0.388 0.000 2.325 306 L HA 0.689 5.029 4.340 0.000 0.000 0.281 306 L C -0.668 176.000 176.870 -0.337 0.000 1.004 306 L CA -0.252 54.376 54.840 -0.353 0.000 0.823 306 L CB 1.183 43.006 42.059 -0.394 0.000 1.236 306 L HN 0.666 nan 8.230 nan 0.000 0.415 307 I N 7.936 128.278 120.570 -0.379 0.000 2.371 307 I HA 0.378 4.548 4.170 0.000 0.000 0.282 307 I C -2.247 173.688 176.117 -0.302 0.000 1.031 307 I CA -1.583 59.439 61.300 -0.463 0.000 1.180 307 I CB 1.486 39.005 38.000 -0.802 0.000 1.336 307 I HN 0.465 nan 8.210 nan 0.000 0.467 308 P HA 0.356 nan 4.420 nan 0.000 0.296 308 P C -0.862 176.491 177.300 0.088 0.000 1.306 308 P CA -0.249 62.864 63.100 0.022 0.000 0.818 308 P CB 1.537 33.242 31.700 0.008 0.000 0.969 309 C N 0.402 119.855 119.300 0.255 0.000 3.306 309 C HA 0.843 5.303 4.460 0.000 0.000 0.335 309 C C -0.136 174.946 174.990 0.153 0.000 1.382 309 C CA -1.129 58.002 59.018 0.189 0.000 1.254 309 C CB 1.143 28.989 27.740 0.177 0.000 1.555 309 C HN 0.647 nan 8.230 nan 0.000 0.463 310 A N 0.691 123.562 122.820 0.085 0.000 2.371 310 A HA 0.586 4.906 4.320 0.000 0.000 0.257 310 A C 0.988 178.594 177.584 0.036 0.000 1.089 310 A CA -0.101 51.918 52.037 -0.031 0.000 0.794 310 A CB -0.097 18.937 19.000 0.056 0.000 1.029 310 A HN 1.413 nan 8.150 nan 0.000 0.488 311 I N 0.847 121.350 120.570 -0.112 0.000 2.530 311 I HA -0.212 3.958 4.170 0.000 0.000 0.257 311 I C 1.587 177.807 176.117 0.172 0.000 1.179 311 I CA 1.642 62.911 61.300 -0.050 0.000 1.440 311 I CB -1.022 36.938 38.000 -0.066 0.000 1.087 311 I HN 0.674 nan 8.210 nan 0.000 0.440 312 D N 0.323 120.881 120.400 0.264 0.000 2.378 312 D HA -0.190 4.450 4.640 0.000 0.000 0.222 312 D C 1.610 178.070 176.300 0.266 0.000 0.980 312 D CA 0.806 55.038 54.000 0.386 0.000 0.907 312 D CB -0.378 40.742 40.800 0.534 0.000 0.899 312 D HN 0.432 nan 8.370 nan 0.000 0.527 313 Q N 0.060 120.011 119.800 0.252 0.000 2.356 313 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 313 Q C 1.081 177.197 176.000 0.193 0.000 0.901 313 Q CA 0.317 56.289 55.803 0.282 0.000 0.938 313 Q CB 0.214 29.133 28.738 0.302 0.000 1.081 313 Q HN 0.387 nan 8.270 nan 0.000 0.517 314 D N 1.279 121.759 120.400 0.132 0.000 2.116 314 D HA -0.141 4.499 4.640 0.000 0.000 0.193 314 D C -0.845 175.355 176.300 -0.166 0.000 0.998 314 D CA 1.455 55.485 54.000 0.049 0.000 0.836 314 D CB -0.332 40.363 40.800 -0.175 0.000 0.951 314 D HN 0.142 nan 8.370 nan 0.000 0.449 315 P HA -0.228 nan 4.420 nan 0.000 0.216 315 P C 1.087 178.154 177.300 -0.388 0.000 1.157 315 P CA 1.515 64.282 63.100 -0.556 0.000 0.880 315 P CB -0.394 30.829 31.700 -0.795 0.000 0.791 316 Y N -1.402 118.759 120.300 -0.231 0.000 2.193 316 Y HA -0.176 4.374 4.550 0.000 0.000 0.285 316 Y C 2.287 177.966 175.900 -0.368 0.000 1.166 316 Y CA 1.191 59.147 58.100 -0.240 0.000 1.181 316 Y CB -0.979 37.070 38.460 -0.685 0.000 0.976 316 Y HN -0.122 nan 8.280 nan 0.000 0.520 317 F N -1.490 118.593 119.950 0.221 0.000 2.698 317 F HA 0.108 4.635 4.527 0.000 0.000 0.295 317 F C 2.027 177.865 175.800 0.063 0.000 1.124 317 F CA 0.064 58.143 58.000 0.131 0.000 1.426 317 F CB -0.504 38.556 39.000 0.101 0.000 1.120 317 F HN -0.155 nan 8.300 nan 0.000 0.583 318 R N -0.075 120.481 120.500 0.093 0.000 2.075 318 R HA -0.151 4.189 4.340 0.000 0.000 0.232 318 R C 2.280 178.607 176.300 0.045 0.000 1.126 318 R CA 1.439 57.548 56.100 0.016 0.000 0.963 318 R CB -0.413 29.805 30.300 -0.136 0.000 0.858 318 R HN 0.302 nan 8.270 nan 0.000 0.435 319 M N 0.413 120.036 119.600 0.040 0.000 2.086 319 M HA -0.161 4.319 4.480 0.000 0.000 0.261 319 M C 1.628 178.032 176.300 0.174 0.000 1.067 319 M CA 1.888 57.243 55.300 0.092 0.000 1.116 319 M CB -0.205 32.474 32.600 0.131 0.000 1.348 319 M HN 0.071 nan 8.290 nan 0.000 0.407 320 T N 0.723 115.424 114.554 0.245 0.000 2.684 320 T HA -0.171 4.179 4.350 0.000 0.000 0.267 320 T C 1.732 176.606 174.700 0.290 0.000 1.036 320 T CA 1.714 64.001 62.100 0.313 0.000 1.148 320 T CB -0.395 68.705 68.868 0.386 0.000 0.863 320 T HN 0.486 nan 8.240 nan 0.000 0.436 321 R N 0.710 121.343 120.500 0.222 0.000 2.120 321 R HA -0.084 4.256 4.340 0.000 0.000 0.234 321 R C 2.208 178.590 176.300 0.138 0.000 1.123 321 R CA 1.475 57.677 56.100 0.170 0.000 0.975 321 R CB -0.258 30.113 30.300 0.117 0.000 0.866 321 R HN 0.386 nan 8.270 nan 0.000 0.446 322 D N -0.350 120.122 120.400 0.119 0.000 2.084 322 D HA -0.131 4.509 4.640 0.000 0.000 0.196 322 D C 1.932 178.280 176.300 0.079 0.000 0.985 322 D CA 1.444 55.493 54.000 0.081 0.000 0.826 322 D CB 0.152 40.990 40.800 0.064 0.000 0.978 322 D HN 0.110 nan 8.370 nan 0.000 0.456 323 V N -1.157 118.826 119.914 0.115 0.000 2.515 323 V HA -0.079 4.041 4.120 0.000 0.000 0.250 323 V C 2.234 178.337 176.094 0.015 0.000 1.058 323 V CA 1.385 63.728 62.300 0.072 0.000 1.064 323 V CB -1.117 30.787 31.823 0.135 0.000 0.675 323 V HN 0.161 nan 8.190 nan 0.000 0.461 324 A N 1.761 124.671 122.820 0.150 0.000 1.906 324 A HA -0.235 4.085 4.320 0.000 0.000 0.222 324 A C 0.804 178.353 177.584 -0.059 0.000 1.282 324 A CA 2.951 55.063 52.037 0.126 0.000 0.675 324 A CB -2.334 16.867 19.000 0.335 0.000 0.838 324 A HN 0.629 nan 8.150 nan 0.000 0.469 325 P HA -0.125 nan 4.420 nan 0.000 0.216 325 P C 1.348 178.552 177.300 -0.160 0.000 1.153 325 P CA 1.325 64.382 63.100 -0.072 0.000 0.848 325 P CB -0.184 31.499 31.700 -0.028 0.000 0.787 326 R N -0.054 120.336 120.500 -0.183 0.000 2.249 326 R HA -0.061 4.279 4.340 0.000 0.000 0.230 326 R C 1.620 177.626 176.300 -0.491 0.000 1.121 326 R CA 1.152 57.079 56.100 -0.289 0.000 0.997 326 R CB -0.761 29.373 30.300 -0.278 0.000 0.867 326 R HN 0.376 nan 8.270 nan 0.000 0.465 327 I N -4.821 115.443 120.570 -0.511 0.000 3.833 327 I HA 0.426 4.596 4.170 0.000 0.000 0.328 327 I C 0.536 176.197 176.117 -0.761 0.000 1.554 327 I CA -0.028 60.879 61.300 -0.655 0.000 1.116 327 I CB 1.001 38.564 38.000 -0.728 0.000 1.182 327 I HN 0.083 nan 8.210 nan 0.000 0.459 328 G N 0.965 109.477 108.800 -0.480 0.000 2.155 328 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 328 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 328 G C -0.317 174.440 174.900 -0.238 0.000 0.983 328 G CA 0.436 45.322 45.100 -0.355 0.000 0.676 328 G HN 0.472 nan 8.290 nan 0.000 0.528 329 Y N 0.580 120.741 120.300 -0.232 0.000 2.496 329 Y HA 0.634 5.184 4.550 0.000 0.000 0.331 329 Y C -1.577 174.308 175.900 -0.025 0.000 1.140 329 Y CA -3.105 54.880 58.100 -0.192 0.000 1.166 329 Y CB 1.197 39.340 38.460 -0.528 0.000 1.249 329 Y HN -0.015 nan 8.280 nan 0.000 0.479 330 P HA 0.178 nan 4.420 nan 0.000 0.276 330 P C -1.139 176.312 177.300 0.251 0.000 1.244 330 P CA -0.558 62.650 63.100 0.180 0.000 0.801 330 P CB 1.309 33.083 31.700 0.123 0.000 1.006 331 K N 1.860 122.356 120.400 0.159 0.000 2.218 331 K HA 0.332 4.652 4.320 0.000 0.000 0.276 331 K C -1.882 174.751 176.600 0.055 0.000 1.022 331 K CA -1.641 54.734 56.287 0.147 0.000 0.946 331 K CB 0.032 32.588 32.500 0.094 0.000 1.000 331 K HN 0.436 nan 8.250 nan 0.000 0.468 332 P HA 0.120 nan 4.420 nan 0.000 0.284 332 P C -1.146 176.073 177.300 -0.135 0.000 1.253 332 P CA -0.394 62.631 63.100 -0.125 0.000 0.800 332 P CB 1.357 32.932 31.700 -0.209 0.000 0.961 333 A N 3.263 125.969 122.820 -0.191 0.000 2.271 333 A HA 0.650 4.970 4.320 0.000 0.000 0.288 333 A C -0.524 176.919 177.584 -0.235 0.000 1.094 333 A CA -0.319 51.609 52.037 -0.181 0.000 0.828 333 A CB 0.042 18.913 19.000 -0.213 0.000 1.091 333 A HN 0.486 nan 8.150 nan 0.000 0.493 334 L N -0.293 120.801 121.223 -0.215 0.000 2.350 334 L HA 0.631 4.971 4.340 0.000 0.000 0.260 334 L C -0.751 175.941 176.870 -0.296 0.000 1.015 334 L CA 0.012 54.673 54.840 -0.298 0.000 0.821 334 L CB 1.945 43.788 42.059 -0.359 0.000 1.370 334 L HN 0.597 nan 8.230 nan 0.000 0.416 335 L N 2.193 123.266 121.223 -0.250 0.000 2.446 335 L HA 0.448 4.788 4.340 0.000 0.000 0.268 335 L C -1.149 175.771 176.870 0.084 0.000 0.975 335 L CA -0.665 54.150 54.840 -0.041 0.000 0.848 335 L CB 1.257 43.395 42.059 0.131 0.000 1.225 335 L HN 0.534 nan 8.230 nan 0.000 0.410 336 H N 1.447 120.532 119.070 0.025 0.000 2.502 336 H HA 0.462 5.018 4.556 0.000 0.000 0.327 336 H C -0.006 174.968 175.328 -0.591 0.000 1.099 336 H CA -0.430 55.480 56.048 -0.229 0.000 1.323 336 H CB 1.950 31.457 29.762 -0.426 0.000 1.450 336 H HN 0.544 nan 8.280 nan 0.000 0.502 337 S N 1.346 116.625 115.700 -0.700 0.000 2.621 337 S HA 0.450 4.920 4.470 0.000 0.000 0.302 337 S C 0.413 174.720 174.600 -0.488 0.000 1.093 337 S CA -0.801 56.697 58.200 -1.170 0.000 1.017 337 S CB 1.666 63.754 63.200 -1.853 0.000 1.077 337 S HN 0.669 nan 8.310 nan 0.000 0.517 338 T N -0.454 113.780 114.554 -0.533 0.000 2.754 338 T HA 0.534 4.884 4.350 0.000 0.000 0.286 338 T C -0.325 174.150 174.700 -0.376 0.000 0.997 338 T CA -0.514 61.139 62.100 -0.745 0.000 0.982 338 T CB -0.321 67.933 68.868 -1.024 0.000 1.027 338 T HN 0.435 nan 8.240 nan 0.000 0.529 339 F N 0.358 120.354 119.950 0.076 0.000 2.399 339 F HA 0.450 4.977 4.527 -0.000 0.000 0.342 339 F C 0.287 176.129 175.800 0.070 0.000 1.106 339 F CA -1.584 56.481 58.000 0.108 0.000 1.196 339 F CB 0.289 39.370 39.000 0.134 0.000 1.163 339 F HN 0.526 nan 8.300 nan 0.000 0.547 340 F N 5.445 125.409 119.950 0.025 0.000 2.467 340 F HA 0.378 4.905 4.527 -0.000 0.000 0.362 340 F C -2.162 173.533 175.800 -0.176 0.000 1.090 340 F CA -2.791 54.993 58.000 -0.360 0.000 1.202 340 F CB 0.321 38.991 39.000 -0.549 0.000 1.113 340 F HN 0.257 nan 8.300 nan 0.000 0.541 341 P HA 0.169 nan 4.420 nan 0.000 0.269 341 P C -1.180 176.084 177.300 -0.059 0.000 1.209 341 P CA -0.255 62.750 63.100 -0.159 0.000 0.776 341 P CB 0.598 32.252 31.700 -0.076 0.000 0.876 342 A N 2.495 125.299 122.820 -0.026 0.000 2.322 342 A HA 0.233 4.553 4.320 0.000 0.000 0.269 342 A C 1.487 179.087 177.584 0.027 0.000 1.094 342 A CA -0.487 51.541 52.037 -0.016 0.000 0.807 342 A CB -0.390 18.574 19.000 -0.060 0.000 1.047 342 A HN 0.631 nan 8.150 nan 0.000 0.487 343 L N 0.465 121.712 121.223 0.039 0.000 2.013 343 L HA -0.253 4.087 4.340 0.000 0.000 0.212 343 L C 2.437 179.333 176.870 0.044 0.000 1.073 343 L CA 1.696 56.547 54.840 0.019 0.000 0.753 343 L CB -0.363 41.718 42.059 0.036 0.000 0.890 343 L HN 0.874 nan 8.230 nan 0.000 0.432 344 Q N 0.373 120.198 119.800 0.041 0.000 2.515 344 Q HA 0.174 4.514 4.340 0.000 0.000 0.212 344 Q C 0.679 176.646 176.000 -0.055 0.000 0.970 344 Q CA 0.905 56.747 55.803 0.065 0.000 0.941 344 Q CB -0.104 28.655 28.738 0.034 0.000 0.998 344 Q HN 0.450 nan 8.270 nan 0.000 0.518 345 G N -0.576 108.172 108.800 -0.087 0.000 2.307 345 G HA2 0.242 4.202 3.960 0.000 0.000 0.348 345 G HA3 0.242 4.202 3.960 0.000 0.000 0.348 345 G C -0.225 174.582 174.900 -0.154 0.000 1.603 345 G CA -0.474 44.474 45.100 -0.253 0.000 0.961 345 G HN 0.165 nan 8.290 nan 0.000 0.686 346 A N 0.236 122.981 122.820 -0.125 0.000 2.264 346 A HA 0.195 4.515 4.320 0.000 0.000 0.207 346 A C 1.994 179.520 177.584 -0.096 0.000 1.196 346 A CA 1.946 53.944 52.037 -0.066 0.000 0.778 346 A CB -0.250 18.744 19.000 -0.010 0.000 0.779 346 A HN 0.733 nan 8.150 nan 0.000 0.483 347 Q N -0.365 119.345 119.800 -0.149 0.000 2.172 347 Q HA 0.002 4.342 4.340 0.000 0.000 0.200 347 Q C 0.461 176.378 176.000 -0.139 0.000 0.964 347 Q CA 1.389 57.103 55.803 -0.148 0.000 0.855 347 Q CB -0.049 28.587 28.738 -0.170 0.000 0.918 347 Q HN 0.557 nan 8.270 nan 0.000 0.444 348 T N -0.123 114.351 114.554 -0.132 0.000 2.949 348 T HA 0.388 4.738 4.350 0.000 0.000 0.287 348 T C -0.677 173.940 174.700 -0.137 0.000 1.034 348 T CA -0.974 61.043 62.100 -0.138 0.000 1.018 348 T CB 1.735 70.537 68.868 -0.110 0.000 1.135 348 T HN -0.019 nan 8.240 nan 0.000 0.532 349 K N 1.303 121.600 120.400 -0.171 0.000 2.159 349 K HA 0.476 4.796 4.320 0.000 0.000 0.266 349 K C -0.040 176.509 176.600 -0.085 0.000 0.975 349 K CA -0.702 55.499 56.287 -0.143 0.000 0.865 349 K CB 1.178 33.505 32.500 -0.288 0.000 1.087 349 K HN 0.679 nan 8.250 nan 0.000 0.446 350 M N 4.176 123.731 119.600 -0.075 0.000 2.390 350 M HA -0.034 4.446 4.480 0.000 0.000 0.353 350 M C -0.896 175.310 176.300 -0.158 0.000 1.623 350 M CA 0.690 55.865 55.300 -0.208 0.000 1.065 350 M CB 0.136 32.516 32.600 -0.366 0.000 2.025 350 M HN 0.686 nan 8.290 nan 0.000 0.461 351 S N 4.110 119.772 115.700 -0.064 0.000 2.473 351 S HA 0.659 5.129 4.470 0.000 0.000 0.307 351 S C 0.661 175.391 174.600 0.216 0.000 1.094 351 S CA -0.549 57.731 58.200 0.134 0.000 1.070 351 S CB 1.829 65.076 63.200 0.079 0.000 1.019 351 S HN 0.808 nan 8.310 nan 0.000 0.480 352 A N 2.641 125.704 122.820 0.405 0.000 2.186 352 A HA -0.033 4.287 4.320 0.000 0.000 0.219 352 A C 2.149 179.973 177.584 0.400 0.000 1.159 352 A CA 1.563 53.926 52.037 0.544 0.000 0.680 352 A CB -1.187 18.097 19.000 0.473 0.000 0.787 352 A HN 1.219 nan 8.150 nan 0.000 0.467 353 S N -0.021 115.818 115.700 0.232 0.000 2.395 353 S HA -0.057 4.413 4.470 0.000 0.000 0.225 353 S C 0.073 174.759 174.600 0.144 0.000 1.027 353 S CA 0.580 58.870 58.200 0.151 0.000 0.965 353 S CB -0.453 62.806 63.200 0.099 0.000 0.812 353 S HN 0.490 nan 8.310 nan 0.000 0.482 354 D N 4.191 124.670 120.400 0.132 0.000 2.393 354 D HA 0.281 4.921 4.640 0.000 0.000 0.232 354 D C -1.458 174.931 176.300 0.149 0.000 1.192 354 D CA -2.068 51.984 54.000 0.087 0.000 0.882 354 D CB 1.162 41.974 40.800 0.020 0.000 1.038 354 D HN 0.189 nan 8.370 nan 0.000 0.499 355 P HA -0.221 nan 4.420 nan 0.000 0.216 355 P C 0.186 177.606 177.300 0.200 0.000 1.154 355 P CA 1.212 64.512 63.100 0.333 0.000 0.865 355 P CB 0.316 32.110 31.700 0.156 0.000 0.789 356 N N -1.016 117.681 118.700 -0.005 0.000 2.380 356 N HA 0.046 4.786 4.740 0.000 0.000 0.255 356 N C 0.986 176.391 175.510 -0.174 0.000 1.158 356 N CA 0.036 52.992 53.050 -0.156 0.000 0.878 356 N CB -0.099 38.133 38.487 -0.425 0.000 1.138 356 N HN 0.167 nan 8.380 nan 0.000 0.509 357 S N -2.130 113.499 115.700 -0.118 0.000 2.512 357 S HA 0.193 4.663 4.470 0.000 0.000 0.216 357 S C 0.574 175.071 174.600 -0.171 0.000 1.006 357 S CA -0.319 57.815 58.200 -0.110 0.000 0.915 357 S CB 0.168 63.318 63.200 -0.083 0.000 0.824 357 S HN 0.088 nan 8.310 nan 0.000 0.497 358 S N 0.427 115.953 115.700 -0.290 0.000 2.627 358 S HA 0.734 5.204 4.470 0.000 0.000 0.283 358 S C -0.973 173.364 174.600 -0.438 0.000 1.127 358 S CA -1.017 56.885 58.200 -0.495 0.000 0.863 358 S CB 0.998 63.622 63.200 -0.960 0.000 1.121 358 S HN 0.270 nan 8.310 nan 0.000 0.479 359 I N 2.157 122.511 120.570 -0.361 0.000 2.388 359 I HA 0.345 4.515 4.170 0.000 0.000 0.281 359 I C -1.043 174.939 176.117 -0.225 0.000 1.046 359 I CA -0.443 60.751 61.300 -0.177 0.000 1.187 359 I CB 0.208 38.189 38.000 -0.031 0.000 1.351 359 I HN 0.496 nan 8.210 nan 0.000 0.472 360 F N 4.981 124.944 119.950 0.022 0.000 2.506 360 F HA 0.125 4.652 4.527 -0.000 0.000 0.351 360 F C 1.472 177.262 175.800 -0.015 0.000 1.136 360 F CA -0.209 57.806 58.000 0.025 0.000 1.298 360 F CB 0.534 39.551 39.000 0.028 0.000 1.145 360 F HN 0.357 nan 8.300 nan 0.000 0.593 361 L N 0.935 122.263 121.223 0.175 0.000 2.549 361 L HA -0.132 4.208 4.340 0.000 0.000 0.230 361 L C 1.817 178.753 176.870 0.109 0.000 1.162 361 L CA 1.252 56.124 54.840 0.053 0.000 0.834 361 L CB -1.095 40.944 42.059 -0.033 0.000 0.947 361 L HN 0.815 nan 8.230 nan 0.000 0.452 362 T N -5.898 108.735 114.554 0.132 0.000 3.060 362 T HA 0.084 4.434 4.350 0.000 0.000 0.249 362 T C 0.611 175.359 174.700 0.081 0.000 1.079 362 T CA -0.526 61.626 62.100 0.087 0.000 1.013 362 T CB -0.111 68.782 68.868 0.042 0.000 0.975 362 T HN 0.015 nan 8.240 nan 0.000 0.518 363 D N 3.924 124.389 120.400 0.109 0.000 2.472 363 D HA 0.168 4.808 4.640 0.000 0.000 0.237 363 D C 0.871 177.206 176.300 0.058 0.000 1.141 363 D CA 0.534 54.588 54.000 0.090 0.000 0.875 363 D CB 1.132 41.994 40.800 0.103 0.000 1.192 363 D HN 0.510 nan 8.370 nan 0.000 0.450 364 T N -1.908 112.675 114.554 0.049 0.000 2.874 364 T HA 0.484 4.834 4.350 0.000 0.000 0.281 364 T C 1.385 176.105 174.700 0.033 0.000 0.994 364 T CA -0.378 61.744 62.100 0.036 0.000 1.015 364 T CB 1.418 70.305 68.868 0.031 0.000 1.028 364 T HN 0.278 nan 8.240 nan 0.000 0.523 365 A N 1.468 124.303 122.820 0.025 0.000 1.903 365 A HA -0.038 4.282 4.320 0.000 0.000 0.219 365 A C 2.657 180.255 177.584 0.023 0.000 1.191 365 A CA 2.877 54.927 52.037 0.021 0.000 0.638 365 A CB -1.828 17.182 19.000 0.017 0.000 0.823 365 A HN 1.229 nan 8.150 nan 0.000 0.451 366 K N -0.589 119.826 120.400 0.024 0.000 2.057 366 K HA -0.193 4.127 4.320 0.000 0.000 0.207 366 K C 1.989 178.610 176.600 0.034 0.000 1.049 366 K CA 1.893 58.196 56.287 0.025 0.000 0.931 366 K CB -0.924 31.590 32.500 0.023 0.000 0.714 366 K HN 0.788 nan 8.250 nan 0.000 0.440 367 Q N -0.534 119.291 119.800 0.042 0.000 2.167 367 Q HA 0.048 4.388 4.340 0.000 0.000 0.202 367 Q C 2.241 178.277 176.000 0.061 0.000 0.970 367 Q CA 1.385 57.223 55.803 0.058 0.000 0.855 367 Q CB -0.296 28.482 28.738 0.067 0.000 0.911 367 Q HN 0.653 nan 8.270 nan 0.000 0.438 368 I N 0.716 121.315 120.570 0.048 0.000 2.233 368 I HA -0.264 3.906 4.170 0.000 0.000 0.243 368 I C 2.496 178.637 176.117 0.040 0.000 1.093 368 I CA 1.055 62.382 61.300 0.044 0.000 1.380 368 I CB -0.246 37.771 38.000 0.028 0.000 1.067 368 I HN 0.129 nan 8.210 nan 0.000 0.413 369 K N 0.856 121.273 120.400 0.030 0.000 2.032 369 K HA -0.203 4.117 4.320 0.000 0.000 0.209 369 K C 2.055 178.667 176.600 0.020 0.000 1.048 369 K CA 2.251 58.550 56.287 0.020 0.000 0.927 369 K CB -0.182 32.326 32.500 0.015 0.000 0.712 369 K HN 0.208 nan 8.250 nan 0.000 0.441 370 T N 1.169 115.742 114.554 0.032 0.000 2.684 370 T HA -0.133 4.217 4.350 0.000 0.000 0.267 370 T C 1.719 176.456 174.700 0.063 0.000 1.036 370 T CA 1.691 63.813 62.100 0.037 0.000 1.148 370 T CB -0.149 68.752 68.868 0.055 0.000 0.863 370 T HN 0.324 nan 8.240 nan 0.000 0.436 371 K N 0.409 120.873 120.400 0.105 0.000 2.063 371 K HA -0.078 4.242 4.320 0.000 0.000 0.208 371 K C 2.358 179.019 176.600 0.103 0.000 1.048 371 K CA 1.115 57.502 56.287 0.167 0.000 0.928 371 K CB -0.459 32.114 32.500 0.121 0.000 0.713 371 K HN 0.156 nan 8.250 nan 0.000 0.442 372 V N 1.639 121.577 119.914 0.041 0.000 2.237 372 V HA -0.263 3.857 4.120 0.000 0.000 0.245 372 V C 1.689 177.761 176.094 -0.037 0.000 1.046 372 V CA 2.049 64.343 62.300 -0.009 0.000 1.007 372 V CB -0.680 31.135 31.823 -0.014 0.000 0.638 372 V HN 0.314 nan 8.190 nan 0.000 0.445 373 N N 0.494 119.172 118.700 -0.037 0.000 2.069 373 N HA -0.155 4.585 4.740 0.000 0.000 0.191 373 N C 1.923 177.372 175.510 -0.103 0.000 1.031 373 N CA 2.211 55.224 53.050 -0.062 0.000 0.852 373 N CB -0.389 38.068 38.487 -0.050 0.000 1.018 373 N HN 0.576 nan 8.380 nan 0.000 0.423 374 K N -0.106 120.209 120.400 -0.143 0.000 2.186 374 K HA 0.056 4.376 4.320 0.000 0.000 0.202 374 K C 1.431 177.743 176.600 -0.481 0.000 1.052 374 K CA 1.151 57.246 56.287 -0.321 0.000 0.965 374 K CB -0.603 31.652 32.500 -0.409 0.000 0.746 374 K HN 0.413 nan 8.250 nan 0.000 0.457 375 H N -1.326 117.737 119.070 -0.012 0.000 2.874 375 H HA 0.417 4.973 4.556 0.000 0.000 0.264 375 H C 0.364 175.687 175.328 -0.009 0.000 1.007 375 H CA 0.198 56.245 56.048 -0.002 0.000 1.207 375 H CB 0.490 30.255 29.762 0.005 0.000 1.487 375 H HN 0.434 nan 8.280 nan 0.000 0.505 376 A N 1.988 124.827 122.820 0.031 0.000 2.438 376 A HA 0.106 4.426 4.320 0.000 0.000 0.280 376 A C -0.297 177.288 177.584 0.002 0.000 1.160 376 A CA -0.277 51.738 52.037 -0.036 0.000 0.821 376 A CB -1.053 17.858 19.000 -0.148 0.000 1.101 376 A HN 0.259 nan 8.150 nan 0.000 0.515 377 F N 3.742 123.652 119.950 -0.067 0.000 2.623 377 F HA 0.143 4.670 4.527 0.000 0.000 0.386 377 F C 0.957 176.742 175.800 -0.025 0.000 1.068 377 F CA 1.365 59.343 58.000 -0.036 0.000 1.265 377 F CB 0.536 39.519 39.000 -0.028 0.000 1.026 377 F HN 0.484 nan 8.300 nan 0.000 0.568 378 S N 3.905 119.144 115.700 -0.768 0.000 2.508 378 S HA 0.538 5.008 4.470 0.000 0.000 0.284 378 S C 0.833 175.126 174.600 -0.512 0.000 1.192 378 S CA -0.177 57.744 58.200 -0.465 0.000 1.070 378 S CB 1.213 64.238 63.200 -0.291 0.000 1.004 378 S HN 0.954 nan 8.310 nan 0.000 0.493 379 G N 3.003 111.772 108.800 -0.051 0.000 3.088 379 G HA2 0.364 4.324 3.960 0.000 0.000 0.217 379 G HA3 0.364 4.324 3.960 0.000 0.000 0.217 379 G C 0.638 175.575 174.900 0.061 0.000 1.159 379 G CA 0.036 45.179 45.100 0.072 0.000 0.760 379 G HN 0.903 nan 8.290 nan 0.000 0.550 380 G N 0.098 108.942 108.800 0.074 0.000 2.651 380 G HA2 0.427 4.387 3.960 0.000 0.000 0.260 380 G HA3 0.427 4.387 3.960 0.000 0.000 0.260 380 G C 0.046 174.973 174.900 0.046 0.000 1.216 380 G CA -0.675 44.470 45.100 0.075 0.000 0.913 380 G HN 0.109 nan 8.290 nan 0.000 0.535 381 R N -0.184 120.422 120.500 0.176 0.000 2.560 381 R HA 0.157 4.497 4.340 0.000 0.000 0.270 381 R C 0.969 177.281 176.300 0.020 0.000 1.074 381 R CA -0.693 55.456 56.100 0.083 0.000 1.140 381 R CB 0.468 30.847 30.300 0.132 0.000 1.073 381 R HN 0.558 nan 8.270 nan 0.000 0.527 382 D N 0.472 120.874 120.400 0.003 0.000 2.116 382 D HA -0.124 4.516 4.640 0.000 0.000 0.193 382 D C 0.885 177.177 176.300 -0.013 0.000 0.998 382 D CA 1.871 55.861 54.000 -0.015 0.000 0.836 382 D CB 0.084 40.878 40.800 -0.011 0.000 0.951 382 D HN 0.624 nan 8.370 nan 0.000 0.449 383 T N -2.576 111.985 114.554 0.011 0.000 2.942 383 T HA 0.394 4.744 4.350 0.000 0.000 0.289 383 T C 1.202 175.919 174.700 0.028 0.000 1.044 383 T CA -0.887 61.219 62.100 0.010 0.000 1.023 383 T CB 2.059 70.938 68.868 0.019 0.000 1.123 383 T HN -0.031 nan 8.240 nan 0.000 0.512 384 I N 0.877 121.452 120.570 0.008 0.000 2.493 384 I HA 0.034 4.204 4.170 0.000 0.000 0.254 384 I C 2.662 178.813 176.117 0.058 0.000 1.160 384 I CA 2.026 63.338 61.300 0.020 0.000 1.445 384 I CB -0.656 37.337 38.000 -0.011 0.000 1.086 384 I HN 0.988 nan 8.210 nan 0.000 0.433 385 E N 0.807 121.032 120.200 0.041 0.000 2.047 385 E HA -0.284 4.066 4.350 0.000 0.000 0.191 385 E C 1.920 178.553 176.600 0.055 0.000 0.987 385 E CA 1.536 57.956 56.400 0.033 0.000 0.799 385 E CB -0.847 28.869 29.700 0.027 0.000 0.752 385 E HN 0.719 nan 8.360 nan 0.000 0.449 386 E N -0.885 119.379 120.200 0.108 0.000 2.153 386 E HA -0.170 4.180 4.350 0.000 0.000 0.194 386 E C 2.139 178.838 176.600 0.166 0.000 0.988 386 E CA 1.183 57.708 56.400 0.208 0.000 0.811 386 E CB -0.223 29.585 29.700 0.181 0.000 0.746 386 E HN 0.746 nan 8.360 nan 0.000 0.466 387 H N 0.635 119.709 119.070 0.007 0.000 2.293 387 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 387 H C 1.927 177.199 175.328 -0.093 0.000 1.082 387 H CA 1.472 57.486 56.048 -0.057 0.000 1.308 387 H CB 0.316 30.030 29.762 -0.080 0.000 1.375 387 H HN -0.097 nan 8.280 nan 0.000 0.495 388 R N 0.066 120.555 120.500 -0.018 0.000 2.148 388 R HA -0.111 4.229 4.340 0.000 0.000 0.227 388 R C 2.192 178.366 176.300 -0.210 0.000 1.103 388 R CA 1.294 57.335 56.100 -0.098 0.000 0.983 388 R CB -0.336 29.934 30.300 -0.050 0.000 0.874 388 R HN 0.484 nan 8.270 nan 0.000 0.451 389 Q N -0.432 119.199 119.800 -0.282 0.000 2.134 389 Q HA 0.037 4.377 4.340 0.000 0.000 0.195 389 Q C 0.933 176.447 176.000 -0.810 0.000 0.958 389 Q CA 1.348 56.799 55.803 -0.585 0.000 0.840 389 Q CB 0.159 28.435 28.738 -0.770 0.000 0.918 389 Q HN 0.280 nan 8.270 nan 0.000 0.467 390 F N -0.445 119.420 119.950 -0.142 0.000 2.682 390 F HA 0.479 5.006 4.527 0.000 0.000 0.308 390 F C 1.038 176.690 175.800 -0.247 0.000 1.093 390 F CA 0.103 58.008 58.000 -0.157 0.000 1.244 390 F CB 0.659 39.589 39.000 -0.117 0.000 1.052 390 F HN 0.184 nan 8.300 nan 0.000 0.573 391 G N 0.755 109.381 108.800 -0.290 0.000 2.880 391 G HA2 0.023 3.983 3.960 0.000 0.000 0.617 391 G HA3 0.023 3.983 3.960 0.000 0.000 0.617 391 G C 0.325 174.840 174.900 -0.641 0.000 1.493 391 G CA -0.734 44.025 45.100 -0.569 0.000 0.916 391 G HN 0.617 nan 8.290 nan 0.000 0.553 392 G N -0.816 107.431 108.800 -0.921 0.000 2.562 392 G HA2 0.505 4.465 3.960 0.000 0.000 0.275 392 G HA3 0.505 4.465 3.960 0.000 0.000 0.275 392 G C 0.132 174.801 174.900 -0.385 0.000 1.196 392 G CA 0.176 44.818 45.100 -0.764 0.000 0.908 392 G HN 1.040 nan 8.290 nan 0.000 0.524 393 N N -0.334 118.281 118.700 -0.142 0.000 2.518 393 N HA 0.175 4.915 4.740 0.000 0.000 0.254 393 N C 0.813 176.386 175.510 0.106 0.000 0.979 393 N CA -0.879 52.163 53.050 -0.013 0.000 0.930 393 N CB 0.908 39.403 38.487 0.014 0.000 1.152 393 N HN 0.299 nan 8.380 nan 0.000 0.505 394 C N 1.818 121.136 119.300 0.030 0.000 2.432 394 C HA -0.027 4.433 4.460 0.000 0.000 0.282 394 C C 1.620 176.686 174.990 0.126 0.000 1.388 394 C CA 0.348 59.339 59.018 -0.046 0.000 1.777 394 C CB -0.755 26.644 27.740 -0.568 0.000 1.882 394 C HN 0.754 nan 8.230 nan 0.000 0.520 395 D N 0.604 121.063 120.400 0.098 0.000 2.348 395 D HA -0.054 4.586 4.640 0.000 0.000 0.216 395 D C 1.925 178.307 176.300 0.137 0.000 0.970 395 D CA 1.144 55.216 54.000 0.119 0.000 0.889 395 D CB -0.028 40.813 40.800 0.068 0.000 0.912 395 D HN 0.554 nan 8.370 nan 0.000 0.524 396 V N -2.989 117.028 119.914 0.173 0.000 3.502 396 V HA 0.168 4.288 4.120 0.000 0.000 0.288 396 V C 0.428 176.720 176.094 0.330 0.000 1.461 396 V CA -0.421 62.013 62.300 0.224 0.000 1.029 396 V CB 0.598 32.582 31.823 0.269 0.000 0.843 396 V HN -0.171 nan 8.190 nan 0.000 0.438 397 D N 1.028 121.592 120.400 0.274 0.000 2.339 397 D HA 0.193 4.833 4.640 0.000 0.000 0.256 397 D C 1.171 177.582 176.300 0.185 0.000 1.214 397 D CA 0.278 54.422 54.000 0.239 0.000 0.877 397 D CB 2.196 43.133 40.800 0.228 0.000 1.111 397 D HN 0.099 nan 8.370 nan 0.000 0.478 398 V N 3.738 123.723 119.914 0.119 0.000 2.358 398 V HA -0.221 3.899 4.120 0.000 0.000 0.246 398 V C 2.516 178.448 176.094 -0.271 0.000 1.047 398 V CA 1.398 63.657 62.300 -0.068 0.000 1.035 398 V CB -0.405 31.337 31.823 -0.135 0.000 0.658 398 V HN 0.557 nan 8.190 nan 0.000 0.452 399 S N -0.326 115.232 115.700 -0.237 0.000 2.370 399 S HA -0.225 4.245 4.470 0.000 0.000 0.226 399 S C 1.784 176.363 174.600 -0.036 0.000 1.033 399 S CA 2.011 60.077 58.200 -0.223 0.000 1.011 399 S CB -0.456 62.651 63.200 -0.155 0.000 0.852 399 S HN 0.616 nan 8.310 nan 0.000 0.457 400 F N 1.850 121.738 119.950 -0.103 0.000 2.186 400 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 400 F C 2.048 177.897 175.800 0.082 0.000 1.090 400 F CA 1.156 59.134 58.000 -0.036 0.000 1.307 400 F CB -0.401 38.564 39.000 -0.059 0.000 1.019 400 F HN 0.124 nan 8.300 nan 0.000 0.489 401 M N -1.239 118.406 119.600 0.074 0.000 2.117 401 M HA -0.257 4.223 4.480 0.000 0.000 0.262 401 M C 1.994 178.444 176.300 0.251 0.000 1.065 401 M CA 1.595 56.959 55.300 0.107 0.000 1.114 401 M CB -0.771 31.940 32.600 0.186 0.000 1.361 401 M HN 0.110 nan 8.290 nan 0.000 0.408 402 Y N 0.581 120.854 120.300 -0.045 0.000 2.224 402 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 402 Y C 2.172 178.202 175.900 0.216 0.000 1.146 402 Y CA 1.013 59.172 58.100 0.098 0.000 1.182 402 Y CB -1.024 37.523 38.460 0.145 0.000 0.983 402 Y HN 0.186 nan 8.280 nan 0.000 0.524 403 L N -0.466 120.860 121.223 0.170 0.000 2.083 403 L HA -0.221 4.119 4.340 0.000 0.000 0.209 403 L C 2.479 179.304 176.870 -0.074 0.000 1.083 403 L CA 1.948 56.809 54.840 0.035 0.000 0.752 403 L CB -0.988 40.995 42.059 -0.128 0.000 0.899 403 L HN 0.340 nan 8.230 nan 0.000 0.433 404 T N -3.283 111.124 114.554 -0.245 0.000 2.881 404 T HA -0.163 4.187 4.350 0.000 0.000 0.270 404 T C 1.512 176.146 174.700 -0.110 0.000 1.068 404 T CA 1.009 62.956 62.100 -0.256 0.000 1.131 404 T CB -0.442 68.208 68.868 -0.363 0.000 0.871 404 T HN 0.137 nan 8.240 nan 0.000 0.479 405 F N 0.090 119.962 119.950 -0.130 0.000 2.270 405 F HA 0.378 4.905 4.527 -0.000 0.000 0.295 405 F C 1.539 177.190 175.800 -0.248 0.000 1.087 405 F CA 0.289 58.164 58.000 -0.208 0.000 1.365 405 F CB -0.003 38.655 39.000 -0.571 0.000 1.056 405 F HN 0.162 nan 8.300 nan 0.000 0.506 406 F N -1.566 118.626 119.950 0.403 0.000 2.728 406 F HA 0.268 4.795 4.527 -0.000 0.000 0.314 406 F C 0.556 176.382 175.800 0.044 0.000 1.094 406 F CA -0.206 57.942 58.000 0.248 0.000 1.217 406 F CB 0.421 39.556 39.000 0.225 0.000 1.056 406 F HN -0.341 nan 8.300 nan 0.000 0.577 407 L N 2.265 123.551 121.223 0.104 0.000 2.325 407 L HA 0.141 4.481 4.340 0.000 0.000 0.284 407 L C 1.088 177.840 176.870 -0.196 0.000 1.089 407 L CA 0.021 54.853 54.840 -0.012 0.000 0.836 407 L CB 0.797 42.845 42.059 -0.018 0.000 1.184 407 L HN 0.234 nan 8.230 nan 0.000 0.444 408 E N 1.811 121.878 120.200 -0.221 0.000 2.072 408 E HA -0.157 4.193 4.350 0.000 0.000 0.191 408 E C 0.140 176.592 176.600 -0.248 0.000 0.985 408 E CA 0.698 56.873 56.400 -0.375 0.000 0.801 408 E CB 0.132 29.695 29.700 -0.228 0.000 0.750 408 E HN 0.629 nan 8.360 nan 0.000 0.452 409 D N 1.446 121.768 120.400 -0.131 0.000 2.349 409 D HA -0.041 4.599 4.640 0.000 0.000 0.266 409 D C 0.256 176.515 176.300 -0.067 0.000 1.293 409 D CA 0.039 53.991 54.000 -0.080 0.000 0.926 409 D CB 0.620 41.396 40.800 -0.040 0.000 1.090 409 D HN -0.169 nan 8.370 nan 0.000 0.502 410 D N 2.805 123.167 120.400 -0.064 0.000 2.116 410 D HA -0.170 4.470 4.640 0.000 0.000 0.193 410 D C 1.120 177.418 176.300 -0.005 0.000 0.998 410 D CA 1.052 55.030 54.000 -0.037 0.000 0.836 410 D CB 0.114 40.897 40.800 -0.028 0.000 0.951 410 D HN 0.510 nan 8.370 nan 0.000 0.449 411 D N 0.060 120.459 120.400 -0.002 0.000 2.104 411 D HA -0.147 4.493 4.640 0.000 0.000 0.194 411 D C 1.881 178.196 176.300 0.024 0.000 0.994 411 D CA 0.864 54.871 54.000 0.013 0.000 0.830 411 D CB -0.200 40.605 40.800 0.008 0.000 0.959 411 D HN 0.222 nan 8.370 nan 0.000 0.452 412 K N 0.181 120.592 120.400 0.018 0.000 2.057 412 K HA -0.144 4.176 4.320 0.000 0.000 0.207 412 K C 2.166 178.799 176.600 0.056 0.000 1.049 412 K CA 0.593 56.899 56.287 0.030 0.000 0.931 412 K CB -0.207 32.304 32.500 0.019 0.000 0.714 412 K HN 0.009 nan 8.250 nan 0.000 0.440 413 L N 1.672 122.924 121.223 0.048 0.000 2.046 413 L HA -0.186 4.154 4.340 0.000 0.000 0.208 413 L C 2.218 179.190 176.870 0.170 0.000 1.077 413 L CA 2.020 56.914 54.840 0.090 0.000 0.747 413 L CB -0.491 41.581 42.059 0.022 0.000 0.896 413 L HN 0.236 nan 8.230 nan 0.000 0.432 414 E N -0.732 119.536 120.200 0.112 0.000 2.106 414 E HA -0.271 4.079 4.350 0.000 0.000 0.192 414 E C 2.160 178.815 176.600 0.092 0.000 0.984 414 E CA 1.513 57.978 56.400 0.108 0.000 0.806 414 E CB -0.438 29.300 29.700 0.065 0.000 0.750 414 E HN 0.633 nan 8.360 nan 0.000 0.458 415 Q N 0.371 120.216 119.800 0.076 0.000 2.050 415 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 415 Q C 2.295 178.343 176.000 0.081 0.000 0.980 415 Q CA 1.800 57.641 55.803 0.062 0.000 0.840 415 Q CB -0.232 28.536 28.738 0.050 0.000 0.898 415 Q HN 0.477 nan 8.270 nan 0.000 0.424 416 I N 0.508 121.147 120.570 0.115 0.000 2.226 416 I HA -0.272 3.898 4.170 0.000 0.000 0.245 416 I C 2.892 179.084 176.117 0.124 0.000 1.100 416 I CA 1.118 62.501 61.300 0.138 0.000 1.374 416 I CB -0.418 37.692 38.000 0.184 0.000 1.057 416 I HN 0.220 nan 8.210 nan 0.000 0.413 417 R N 1.180 121.760 120.500 0.134 0.000 2.070 417 R HA -0.206 4.134 4.340 0.000 0.000 0.233 417 R C 2.432 178.703 176.300 -0.048 0.000 1.137 417 R CA 1.493 57.536 56.100 -0.095 0.000 0.945 417 R CB -0.146 30.154 30.300 -0.001 0.000 0.845 417 R HN 0.075 nan 8.270 nan 0.000 0.430 418 K N 0.985 121.390 120.400 0.008 0.000 2.009 418 K HA -0.157 4.163 4.320 0.000 0.000 0.210 418 K C 1.591 178.193 176.600 0.004 0.000 1.049 418 K CA 2.037 58.324 56.287 -0.001 0.000 0.929 418 K CB -0.508 31.998 32.500 0.011 0.000 0.714 418 K HN 0.237 nan 8.250 nan 0.000 0.440 419 D N -0.936 119.488 120.400 0.039 0.000 2.178 419 D HA -0.151 4.489 4.640 0.000 0.000 0.202 419 D C 1.807 178.161 176.300 0.091 0.000 0.974 419 D CA 0.738 54.770 54.000 0.052 0.000 0.841 419 D CB -0.305 40.538 40.800 0.071 0.000 0.953 419 D HN 0.215 nan 8.370 nan 0.000 0.478 420 Y N 1.530 121.802 120.300 -0.046 0.000 2.220 420 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 420 Y C 2.263 178.095 175.900 -0.113 0.000 1.129 420 Y CA 1.318 59.395 58.100 -0.038 0.000 1.161 420 Y CB -0.397 38.019 38.460 -0.074 0.000 0.997 420 Y HN -0.111 nan 8.280 nan 0.000 0.522 421 T N -0.688 113.807 114.554 -0.098 0.000 2.821 421 T HA -0.159 4.191 4.350 0.000 0.000 0.267 421 T C 2.043 176.619 174.700 -0.207 0.000 1.046 421 T CA 1.657 63.644 62.100 -0.190 0.000 1.139 421 T CB -0.540 68.257 68.868 -0.119 0.000 0.871 421 T HN 0.522 nan 8.240 nan 0.000 0.454 422 S N 0.459 116.072 115.700 -0.145 0.000 2.515 422 S HA 0.248 4.718 4.470 0.000 0.000 0.231 422 S C 1.998 176.482 174.600 -0.192 0.000 0.987 422 S CA 0.822 58.939 58.200 -0.137 0.000 0.936 422 S CB -0.466 62.687 63.200 -0.079 0.000 0.766 422 S HN 0.730 nan 8.310 nan 0.000 0.528 423 G N 0.692 109.329 108.800 -0.273 0.000 2.199 423 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 423 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 423 G C 1.054 175.912 174.900 -0.070 0.000 0.982 423 G CA 0.276 45.163 45.100 -0.355 0.000 0.632 423 G HN 1.227 nan 8.290 nan 0.000 0.529 424 A N -0.563 122.237 122.820 -0.033 0.000 1.972 424 A HA 0.440 4.760 4.320 0.000 0.000 0.219 424 A C 1.475 179.108 177.584 0.081 0.000 1.169 424 A CA 1.907 53.956 52.037 0.020 0.000 0.635 424 A CB -0.067 18.939 19.000 0.009 0.000 0.810 424 A HN 1.019 nan 8.150 nan 0.000 0.446 425 M N 0.685 120.370 119.600 0.142 0.000 2.300 425 M HA 0.522 5.002 4.480 0.000 0.000 0.348 425 M C -1.269 175.228 176.300 0.328 0.000 1.151 425 M CA -0.479 54.945 55.300 0.207 0.000 1.046 425 M CB 0.940 33.680 32.600 0.233 0.000 1.647 425 M HN 0.205 nan 8.290 nan 0.000 0.451 426 L N 2.697 124.029 121.223 0.181 0.000 2.399 426 L HA 0.339 4.679 4.340 0.000 0.000 0.265 426 L C 1.690 178.638 176.870 0.130 0.000 1.089 426 L CA -0.459 54.398 54.840 0.027 0.000 0.802 426 L CB 1.418 43.443 42.059 -0.056 0.000 1.180 426 L HN 0.875 nan 8.230 nan 0.000 0.454 427 T N -2.275 112.319 114.554 0.065 0.000 2.881 427 T HA -0.121 4.229 4.350 0.000 0.000 0.270 427 T C 1.647 176.338 174.700 -0.015 0.000 1.068 427 T CA 1.120 63.286 62.100 0.110 0.000 1.131 427 T CB -0.416 68.484 68.868 0.052 0.000 0.871 427 T HN 0.799 nan 8.240 nan 0.000 0.479 428 G N 0.733 109.515 108.800 -0.031 0.000 2.422 428 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 428 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 428 G C 1.467 176.355 174.900 -0.019 0.000 1.146 428 G CA 0.787 45.867 45.100 -0.034 0.000 0.769 428 G HN 0.641 nan 8.290 nan 0.000 0.547 429 E N -0.243 119.957 120.200 0.001 0.000 2.072 429 E HA -0.000 4.350 4.350 0.000 0.000 0.191 429 E C 2.397 178.995 176.600 -0.002 0.000 0.985 429 E CA 0.338 56.744 56.400 0.011 0.000 0.801 429 E CB -0.157 29.566 29.700 0.037 0.000 0.750 429 E HN 0.413 nan 8.360 nan 0.000 0.452 430 L N 0.792 121.998 121.223 -0.028 0.000 2.017 430 L HA -0.224 4.116 4.340 0.000 0.000 0.208 430 L C 2.360 179.189 176.870 -0.069 0.000 1.073 430 L CA 1.469 56.252 54.840 -0.095 0.000 0.745 430 L CB -0.137 41.724 42.059 -0.330 0.000 0.894 430 L HN 0.035 nan 8.230 nan 0.000 0.432 431 K N 0.252 120.609 120.400 -0.071 0.000 2.074 431 K HA -0.271 4.049 4.320 0.000 0.000 0.209 431 K C 2.112 178.697 176.600 -0.025 0.000 1.048 431 K CA 1.720 57.974 56.287 -0.054 0.000 0.926 431 K CB -0.205 32.262 32.500 -0.055 0.000 0.713 431 K HN 0.170 nan 8.250 nan 0.000 0.444 432 K N -0.402 119.988 120.400 -0.017 0.000 2.097 432 K HA -0.097 4.223 4.320 0.000 0.000 0.206 432 K C 1.911 178.515 176.600 0.006 0.000 1.049 432 K CA 1.248 57.533 56.287 -0.004 0.000 0.933 432 K CB -0.095 32.404 32.500 -0.001 0.000 0.717 432 K HN 0.183 nan 8.250 nan 0.000 0.442 433 A N 1.216 124.041 122.820 0.008 0.000 1.898 433 A HA -0.136 4.184 4.320 0.000 0.000 0.216 433 A C 1.998 179.601 177.584 0.032 0.000 1.181 433 A CA 1.140 53.190 52.037 0.021 0.000 0.620 433 A CB -0.535 18.481 19.000 0.026 0.000 0.819 433 A HN 0.368 nan 8.150 nan 0.000 0.442 434 L N 0.173 121.414 121.223 0.031 0.000 2.046 434 L HA -0.089 4.251 4.340 0.000 0.000 0.208 434 L C 2.157 179.059 176.870 0.054 0.000 1.077 434 L CA 1.727 56.603 54.840 0.060 0.000 0.747 434 L CB -0.476 41.614 42.059 0.052 0.000 0.896 434 L HN 0.433 nan 8.230 nan 0.000 0.432 435 I N -0.536 120.052 120.570 0.030 0.000 2.361 435 I HA -0.266 3.904 4.170 0.000 0.000 0.251 435 I C 2.149 178.277 176.117 0.020 0.000 1.133 435 I CA 1.276 62.589 61.300 0.023 0.000 1.413 435 I CB -0.399 37.609 38.000 0.013 0.000 1.073 435 I HN 0.378 nan 8.210 nan 0.000 0.424 436 E N 0.076 120.288 120.200 0.022 0.000 2.347 436 E HA -0.091 4.259 4.350 0.000 0.000 0.196 436 E C 2.129 178.742 176.600 0.022 0.000 1.008 436 E CA 0.636 57.047 56.400 0.019 0.000 0.852 436 E CB 0.287 29.999 29.700 0.019 0.000 0.783 436 E HN 0.355 nan 8.360 nan 0.000 0.505 437 V N 0.694 120.628 119.914 0.033 0.000 2.492 437 V HA -0.116 4.004 4.120 0.000 0.000 0.241 437 V C 2.104 178.197 176.094 -0.001 0.000 1.041 437 V CA 0.801 63.125 62.300 0.040 0.000 1.057 437 V CB -0.168 31.709 31.823 0.090 0.000 0.711 437 V HN 0.228 nan 8.190 nan 0.000 0.468 438 L N -0.234 120.981 121.223 -0.015 0.000 2.093 438 L HA -0.200 4.140 4.340 0.000 0.000 0.208 438 L C 2.673 179.501 176.870 -0.070 0.000 1.085 438 L CA 1.550 56.337 54.840 -0.089 0.000 0.755 438 L CB -0.585 41.451 42.059 -0.039 0.000 0.904 438 L HN 0.407 nan 8.230 nan 0.000 0.435 439 Q N 0.046 119.831 119.800 -0.024 0.000 2.020 439 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 439 Q C -0.414 175.580 176.000 -0.010 0.000 0.982 439 Q CA 1.620 57.416 55.803 -0.012 0.000 0.838 439 Q CB -1.083 27.657 28.738 0.003 0.000 0.899 439 Q HN 0.446 nan 8.270 nan 0.000 0.423 440 P HA -0.175 nan 4.420 nan 0.000 0.217 440 P C 1.523 178.823 177.300 0.000 0.000 1.150 440 P CA 0.987 64.089 63.100 0.003 0.000 0.832 440 P CB -0.029 31.676 31.700 0.010 0.000 0.787 441 L N 0.040 121.247 121.223 -0.026 0.000 1.955 441 L HA -0.155 4.185 4.340 0.000 0.000 0.213 441 L C 2.617 179.472 176.870 -0.026 0.000 1.072 441 L CA 1.947 56.759 54.840 -0.046 0.000 0.755 441 L CB -1.295 40.663 42.059 -0.169 0.000 0.888 441 L HN -0.219 nan 8.230 nan 0.000 0.432 442 I N -0.401 120.134 120.570 -0.059 0.000 2.286 442 I HA -0.290 3.880 4.170 0.000 0.000 0.248 442 I C 2.600 178.747 176.117 0.051 0.000 1.115 442 I CA 1.080 62.370 61.300 -0.016 0.000 1.392 442 I CB -0.630 37.346 38.000 -0.041 0.000 1.065 442 I HN 0.452 nan 8.210 nan 0.000 0.418 443 A N 0.194 123.031 122.820 0.028 0.000 1.883 443 A HA -0.252 4.068 4.320 0.000 0.000 0.217 443 A C 2.354 179.961 177.584 0.039 0.000 1.186 443 A CA 1.696 53.752 52.037 0.032 0.000 0.624 443 A CB -0.581 18.430 19.000 0.019 0.000 0.822 443 A HN 0.377 nan 8.150 nan 0.000 0.444 444 E N -0.912 119.313 120.200 0.042 0.000 2.110 444 E HA -0.233 4.117 4.350 0.000 0.000 0.193 444 E C 1.942 178.571 176.600 0.047 0.000 0.988 444 E CA 1.255 57.678 56.400 0.039 0.000 0.804 444 E CB -0.382 29.343 29.700 0.042 0.000 0.745 444 E HN 0.826 nan 8.360 nan 0.000 0.458 445 H N 0.823 119.887 119.070 -0.010 0.000 2.326 445 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 445 H C 1.885 177.207 175.328 -0.011 0.000 1.081 445 H CA 1.666 57.708 56.048 -0.010 0.000 1.334 445 H CB 0.281 30.034 29.762 -0.015 0.000 1.385 445 H HN 0.233 nan 8.280 nan 0.000 0.504 446 Q N 0.025 119.864 119.800 0.064 0.000 2.170 446 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 446 Q C 2.464 178.432 176.000 -0.053 0.000 0.976 446 Q CA 1.180 56.990 55.803 0.011 0.000 0.858 446 Q CB -0.033 28.739 28.738 0.057 0.000 0.907 446 Q HN 0.495 nan 8.270 nan 0.000 0.433 447 A N 1.230 124.026 122.820 -0.038 0.000 1.929 447 A HA -0.126 4.194 4.320 0.000 0.000 0.216 447 A C 2.001 179.547 177.584 -0.063 0.000 1.176 447 A CA 0.906 52.922 52.037 -0.037 0.000 0.628 447 A CB -0.215 18.777 19.000 -0.014 0.000 0.816 447 A HN 0.172 nan 8.150 nan 0.000 0.444 448 R N -0.941 119.499 120.500 -0.100 0.000 2.090 448 R HA -0.040 4.300 4.340 0.000 0.000 0.228 448 R C 2.437 178.646 176.300 -0.152 0.000 1.110 448 R CA 1.219 57.252 56.100 -0.112 0.000 0.973 448 R CB -0.271 29.956 30.300 -0.121 0.000 0.869 448 R HN 0.528 nan 8.270 nan 0.000 0.440 449 R N 1.517 121.871 120.500 -0.244 0.000 2.120 449 R HA -0.121 4.219 4.340 0.000 0.000 0.234 449 R C 1.957 178.190 176.300 -0.112 0.000 1.123 449 R CA 1.392 57.359 56.100 -0.223 0.000 0.975 449 R CB 0.010 30.142 30.300 -0.279 0.000 0.866 449 R HN 0.003 nan 8.270 nan 0.000 0.446 450 K N 0.488 120.838 120.400 -0.083 0.000 2.362 450 K HA -0.108 4.212 4.320 0.000 0.000 0.200 450 K C 0.962 177.543 176.600 -0.032 0.000 1.046 450 K CA 1.221 57.481 56.287 -0.045 0.000 0.952 450 K CB 0.219 32.701 32.500 -0.031 0.000 0.753 450 K HN 0.313 nan 8.250 nan 0.000 0.466 451 E N 0.037 120.215 120.200 -0.036 0.000 2.478 451 E HA -0.011 4.339 4.350 0.000 0.000 0.194 451 E C -0.441 176.157 176.600 -0.003 0.000 1.045 451 E CA -0.001 56.390 56.400 -0.015 0.000 0.868 451 E CB 0.634 30.327 29.700 -0.012 0.000 0.885 451 E HN -0.015 nan 8.360 nan 0.000 0.505 452 V N 3.412 123.315 119.914 -0.018 0.000 2.338 452 V HA 0.019 4.139 4.120 0.000 0.000 0.255 452 V C 0.676 176.776 176.094 0.010 0.000 1.082 452 V CA -0.247 62.053 62.300 -0.001 0.000 0.951 452 V CB -0.224 31.576 31.823 -0.039 0.000 1.102 452 V HN 0.198 nan 8.190 nan 0.000 0.489 453 T N 0.244 114.816 114.554 0.031 0.000 2.828 453 T HA 0.131 4.481 4.350 0.000 0.000 0.290 453 T C 0.978 175.702 174.700 0.039 0.000 1.019 453 T CA -0.586 61.532 62.100 0.030 0.000 1.031 453 T CB 1.082 69.970 68.868 0.033 0.000 1.001 453 T HN 0.521 nan 8.240 nan 0.000 0.531 454 D N 1.080 121.500 120.400 0.033 0.000 2.116 454 D HA -0.159 4.481 4.640 0.000 0.000 0.193 454 D C 2.152 178.485 176.300 0.056 0.000 0.998 454 D CA 1.593 55.616 54.000 0.038 0.000 0.836 454 D CB -0.045 40.775 40.800 0.034 0.000 0.951 454 D HN 0.820 nan 8.370 nan 0.000 0.449 455 E N 0.983 121.214 120.200 0.053 0.000 2.160 455 E HA -0.158 4.192 4.350 0.000 0.000 0.195 455 E C 2.495 179.143 176.600 0.081 0.000 0.991 455 E CA 0.501 56.935 56.400 0.058 0.000 0.810 455 E CB -0.620 29.106 29.700 0.042 0.000 0.742 455 E HN 0.432 nan 8.360 nan 0.000 0.466 456 I N 1.183 121.813 120.570 0.100 0.000 2.233 456 I HA -0.198 3.972 4.170 0.000 0.000 0.243 456 I C 2.475 178.753 176.117 0.268 0.000 1.093 456 I CA 0.740 62.142 61.300 0.171 0.000 1.380 456 I CB -0.269 37.841 38.000 0.183 0.000 1.067 456 I HN -0.075 nan 8.210 nan 0.000 0.413 457 V N 1.071 121.092 119.914 0.177 0.000 2.407 457 V HA -0.300 3.820 4.120 0.000 0.000 0.248 457 V C 2.495 178.695 176.094 0.176 0.000 1.055 457 V CA 1.844 64.236 62.300 0.153 0.000 1.049 457 V CB -0.831 31.020 31.823 0.046 0.000 0.662 457 V HN 0.416 nan 8.190 nan 0.000 0.455 458 K N 0.234 120.718 120.400 0.141 0.000 2.025 458 K HA -0.234 4.086 4.320 0.000 0.000 0.207 458 K C 2.301 178.989 176.600 0.146 0.000 1.049 458 K CA 1.848 58.214 56.287 0.133 0.000 0.933 458 K CB -0.136 32.424 32.500 0.100 0.000 0.714 458 K HN 0.554 nan 8.250 nan 0.000 0.438 459 E N -0.526 119.746 120.200 0.120 0.000 2.110 459 E HA -0.183 4.167 4.350 0.000 0.000 0.193 459 E C 1.782 178.429 176.600 0.079 0.000 0.988 459 E CA 1.009 57.444 56.400 0.059 0.000 0.804 459 E CB -0.065 29.617 29.700 -0.030 0.000 0.745 459 E HN 0.263 nan 8.360 nan 0.000 0.458 460 F N 0.343 120.343 119.950 0.084 0.000 2.171 460 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 460 F C 2.159 178.037 175.800 0.129 0.000 1.090 460 F CA 1.213 59.268 58.000 0.091 0.000 1.293 460 F CB 0.015 39.039 39.000 0.039 0.000 1.013 460 F HN 0.053 nan 8.300 nan 0.000 0.486 461 M N -0.955 118.824 119.600 0.298 0.000 2.494 461 M HA 0.063 4.543 4.480 0.000 0.000 0.232 461 M C 0.007 176.540 176.300 0.389 0.000 1.137 461 M CA 0.337 55.772 55.300 0.225 0.000 1.012 461 M CB -0.254 32.434 32.600 0.146 0.000 1.567 461 M HN -0.244 nan 8.290 nan 0.000 0.486 462 T N 4.204 118.975 114.554 0.362 0.000 2.728 462 T HA 0.257 4.607 4.350 0.000 0.000 0.296 462 T C -2.315 172.510 174.700 0.209 0.000 0.940 462 T CA -1.200 61.066 62.100 0.276 0.000 1.013 462 T CB 0.658 69.606 68.868 0.134 0.000 0.912 462 T HN 0.103 nan 8.240 nan 0.000 0.484 463 P HA 0.118 nan 4.420 nan 0.000 0.264 463 P C -0.281 176.852 177.300 -0.278 0.000 1.193 463 P CA -0.015 62.831 63.100 -0.423 0.000 0.763 463 P CB 0.557 32.200 31.700 -0.095 0.000 0.810 464 R N 0.823 121.082 120.500 -0.401 0.000 2.741 464 R HA 0.402 4.742 4.340 0.000 0.000 0.276 464 R C -1.182 174.968 176.300 -0.249 0.000 1.028 464 R CA -1.187 54.777 56.100 -0.226 0.000 0.865 464 R CB 0.894 31.109 30.300 -0.142 0.000 1.268 464 R HN 0.224 nan 8.270 nan 0.000 0.475 465 K N 1.422 121.725 120.400 -0.162 0.000 2.295 465 K HA 0.298 4.618 4.320 0.000 0.000 0.270 465 K C -0.495 176.032 176.600 -0.122 0.000 1.011 465 K CA -0.321 55.881 56.287 -0.142 0.000 0.953 465 K CB 0.644 33.096 32.500 -0.080 0.000 0.956 465 K HN 0.450 nan 8.250 nan 0.000 0.477 466 L N 1.347 122.512 121.223 -0.096 0.000 2.376 466 L HA 0.219 4.559 4.340 0.000 0.000 0.267 466 L C 0.651 177.539 176.870 0.029 0.000 1.035 466 L CA -0.741 54.090 54.840 -0.015 0.000 0.800 466 L CB 1.681 43.766 42.059 0.044 0.000 1.290 466 L HN 0.625 nan 8.230 nan 0.000 0.462 467 S N 0.899 116.590 115.700 -0.015 0.000 3.593 467 S HA 0.288 4.758 4.470 0.000 0.000 0.224 467 S C -0.819 173.478 174.600 -0.505 0.000 1.333 467 S CA 0.161 58.225 58.200 -0.225 0.000 1.164 467 S CB -1.076 61.941 63.200 -0.306 0.000 1.281 467 S HN 0.210 nan 8.310 nan 0.000 0.457 468 F N 0.257 120.185 119.950 -0.037 0.000 2.608 468 F HA 0.384 4.911 4.527 0.000 0.000 0.309 468 F C -0.451 175.307 175.800 -0.070 0.000 1.103 468 F CA -1.221 56.746 58.000 -0.055 0.000 0.954 468 F CB 1.699 40.755 39.000 0.092 0.000 1.267 468 F HN -0.069 nan 8.300 nan 0.000 0.444 469 D N 2.037 122.374 120.400 -0.105 0.000 2.256 469 D HA 0.551 5.191 4.640 0.000 0.000 0.246 469 D C -1.210 174.835 176.300 -0.425 0.000 1.042 469 D CA -0.064 53.866 54.000 -0.117 0.000 0.841 469 D CB 1.597 42.340 40.800 -0.094 0.000 1.223 469 D HN 0.125 nan 8.370 nan 0.000 0.470 470 F N 1.157 121.142 119.950 0.059 0.000 2.539 470 F HA 0.268 4.795 4.527 0.000 0.000 0.318 470 F C 0.188 176.005 175.800 0.027 0.000 1.135 470 F CA -0.926 57.114 58.000 0.066 0.000 0.915 470 F CB 1.690 40.752 39.000 0.102 0.000 1.176 470 F HN -0.120 nan 8.300 nan 0.000 0.440 471 Q N 2.448 122.321 119.800 0.122 0.000 2.303 471 Q HA 0.210 4.550 4.340 0.000 0.000 0.257 471 Q C -0.960 175.041 176.000 0.001 0.000 0.941 471 Q CA -0.318 55.467 55.803 -0.030 0.000 0.931 471 Q CB 1.482 30.197 28.738 -0.039 0.000 1.215 471 Q HN 0.609 nan 8.270 nan 0.000 0.437 472 H N 2.269 121.199 119.070 -0.234 0.000 2.569 472 H HA 0.294 4.850 4.556 -0.000 0.000 0.247 472 H C -1.139 174.159 175.328 -0.050 0.000 1.346 472 H CA -0.436 55.562 56.048 -0.084 0.000 1.502 472 H CB -0.238 29.537 29.762 0.022 0.000 1.512 472 H HN 0.551 nan 8.280 nan 0.000 0.502 473 H N 3.733 122.829 119.070 0.042 0.000 2.525 473 H HA 0.443 4.999 4.556 -0.000 0.000 0.339 473 H C 0.103 175.419 175.328 -0.021 0.000 1.109 473 H CA 0.030 56.050 56.048 -0.047 0.000 1.352 473 H CB 0.752 30.474 29.762 -0.067 0.000 1.461 473 H HN 0.689 nan 8.280 nan 0.000 0.533 474 H N 0.215 119.179 119.070 -0.176 0.000 2.988 474 H HA 0.124 4.680 4.556 -0.000 0.000 0.284 474 H C -1.279 173.930 175.328 -0.198 0.000 1.284 474 H CA -0.829 55.099 56.048 -0.199 0.000 1.431 474 H CB 0.192 29.838 29.762 -0.193 0.000 1.954 474 H HN 0.617 nan 8.280 nan 0.000 0.509 475 H N 0.000 119.051 119.070 -0.032 0.000 2.539 475 H HA 0.000 4.556 4.556 0.000 0.000 0.296 475 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 475 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 475 H HN 0.000 nan 8.280 nan 0.000 0.496