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 1dow_1_A DATA FIRST_RESID 57 DATA SEQUENCE KAHVLAASVE QATENFLEKG DKIAKESQFL KEELVVAVED VRKQGDLXKS DATA SEQUENCE AAGEFADDPC SSVKRGNXVR AARALLSAVT RLLILADXAD VYKLLVQLKV DATA SEQUENCE VEDGILKLRN AGNEQDLGIQ YKALKPEVDK LNIXAAKRQQ ELKDVGNRDQ DATA SEQUENCE XAAARGILQK NVPILYTASQ ACLQHPDVAA YKANRDLIYK QLQQAVTGIS DATA SEQUENCE NAAQA 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 57 K HA 0.000 nan 4.320 nan 0.000 0.191 57 K C 0.000 176.607 176.600 0.012 0.000 0.988 57 K CA 0.000 56.324 56.287 0.062 0.000 0.838 57 K CB 0.000 32.514 32.500 0.023 0.000 1.064 58 A N 0.716 123.476 122.820 -0.101 0.000 2.076 58 A HA -0.177 4.142 4.320 -0.000 0.000 0.220 58 A C 1.527 178.999 177.584 -0.186 0.000 1.160 58 A CA 1.610 53.532 52.037 -0.191 0.000 0.653 58 A CB -0.765 18.021 19.000 -0.356 0.000 0.801 58 A HN 0.389 nan 8.150 nan 0.000 0.455 59 H N -1.604 117.448 119.070 -0.030 0.000 2.489 59 H HA -0.033 4.523 4.556 -0.000 0.000 0.293 59 H C 1.930 177.261 175.328 0.004 0.000 1.066 59 H CA 1.093 57.136 56.048 -0.009 0.000 1.305 59 H CB -0.204 29.551 29.762 -0.012 0.000 1.386 59 H HN 0.282 nan 8.280 nan 0.000 0.551 60 V N 0.566 120.539 119.914 0.098 0.000 2.407 60 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 60 V C 1.853 177.975 176.094 0.047 0.000 1.055 60 V CA 1.581 63.919 62.300 0.063 0.000 1.049 60 V CB -0.310 31.538 31.823 0.042 0.000 0.662 60 V HN 0.429 nan 8.190 nan 0.000 0.455 61 L N -0.201 121.043 121.223 0.035 0.000 2.131 61 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 61 L C 2.763 179.662 176.870 0.048 0.000 1.087 61 L CA 1.331 56.194 54.840 0.038 0.000 0.767 61 L CB -0.876 41.208 42.059 0.042 0.000 0.917 61 L HN 0.384 nan 8.230 nan 0.000 0.441 62 A N 0.308 123.159 122.820 0.053 0.000 1.930 62 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 62 A C 2.532 180.155 177.584 0.064 0.000 1.175 62 A CA 1.571 53.648 52.037 0.066 0.000 0.627 62 A CB -0.559 18.485 19.000 0.074 0.000 0.815 62 A HN 0.377 nan 8.150 nan 0.000 0.443 63 A N -0.666 122.195 122.820 0.068 0.000 1.933 63 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 63 A C 2.419 180.029 177.584 0.043 0.000 1.175 63 A CA 1.994 54.065 52.037 0.057 0.000 0.628 63 A CB -0.754 18.280 19.000 0.056 0.000 0.814 63 A HN 0.430 nan 8.150 nan 0.000 0.444 64 S N -0.587 115.136 115.700 0.039 0.000 2.383 64 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 64 S C 1.876 176.492 174.600 0.028 0.000 1.026 64 S CA 1.295 59.514 58.200 0.031 0.000 0.981 64 S CB -0.324 62.892 63.200 0.026 0.000 0.818 64 S HN 0.350 nan 8.310 nan 0.000 0.472 65 V N 1.625 121.556 119.914 0.029 0.000 2.343 65 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 65 V C 2.428 178.538 176.094 0.028 0.000 1.051 65 V CA 1.870 64.182 62.300 0.020 0.000 1.036 65 V CB -0.537 31.298 31.823 0.020 0.000 0.654 65 V HN 0.519 nan 8.190 nan 0.000 0.451 66 E N -0.190 120.032 120.200 0.036 0.000 2.051 66 E HA -0.305 4.045 4.350 -0.000 0.000 0.192 66 E C 2.326 178.951 176.600 0.042 0.000 0.991 66 E CA 1.669 58.093 56.400 0.040 0.000 0.799 66 E CB -0.133 29.592 29.700 0.042 0.000 0.748 66 E HN 0.668 nan 8.360 nan 0.000 0.449 67 Q N -0.099 119.724 119.800 0.038 0.000 2.061 67 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 67 Q C 2.059 178.088 176.000 0.048 0.000 0.984 67 Q CA 1.651 57.477 55.803 0.039 0.000 0.846 67 Q CB -0.200 28.558 28.738 0.033 0.000 0.902 67 Q HN 0.343 nan 8.270 nan 0.000 0.421 68 A N -0.185 122.661 122.820 0.044 0.000 1.930 68 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 68 A C 2.172 179.808 177.584 0.087 0.000 1.175 68 A CA 1.793 53.862 52.037 0.054 0.000 0.627 68 A CB -0.767 18.246 19.000 0.023 0.000 0.815 68 A HN 0.487 nan 8.150 nan 0.000 0.443 69 T N -0.525 114.072 114.554 0.072 0.000 2.737 69 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 69 T C 1.872 176.654 174.700 0.136 0.000 1.038 69 T CA 1.470 63.633 62.100 0.105 0.000 1.144 69 T CB -0.207 68.701 68.868 0.067 0.000 0.866 69 T HN 0.727 nan 8.240 nan 0.000 0.434 70 E N 1.147 121.400 120.200 0.088 0.000 2.077 70 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 70 E C 2.190 178.833 176.600 0.071 0.000 0.989 70 E CA 1.269 57.710 56.400 0.069 0.000 0.800 70 E CB -0.146 29.582 29.700 0.047 0.000 0.746 70 E HN 0.358 nan 8.360 nan 0.000 0.452 71 N N -0.252 118.499 118.700 0.085 0.000 2.084 71 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 71 N C 1.623 177.196 175.510 0.104 0.000 1.030 71 N CA 1.420 54.518 53.050 0.079 0.000 0.849 71 N CB -0.426 38.110 38.487 0.082 0.000 1.012 71 N HN 0.219 nan 8.380 nan 0.000 0.423 72 F N 0.828 120.780 119.950 0.004 0.000 2.102 72 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 72 F C 1.942 177.744 175.800 0.003 0.000 1.105 72 F CA 1.148 59.150 58.000 0.003 0.000 1.239 72 F CB -0.401 38.601 39.000 0.002 0.000 0.991 72 F HN 0.071 nan 8.300 nan 0.000 0.474 73 L N 0.096 121.334 121.223 0.025 0.000 2.083 73 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 73 L C 2.532 179.336 176.870 -0.110 0.000 1.083 73 L CA 1.854 56.655 54.840 -0.066 0.000 0.752 73 L CB -0.778 41.302 42.059 0.035 0.000 0.899 73 L HN 0.263 nan 8.230 nan 0.000 0.433 74 E N 0.237 120.398 120.200 -0.064 0.000 2.058 74 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 74 E C 2.068 178.609 176.600 -0.099 0.000 0.997 74 E CA 1.191 57.556 56.400 -0.058 0.000 0.801 74 E CB 0.226 29.910 29.700 -0.026 0.000 0.746 74 E HN 0.289 nan 8.360 nan 0.000 0.450 75 K N -0.171 120.142 120.400 -0.146 0.000 2.057 75 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 75 K C 2.185 178.649 176.600 -0.226 0.000 1.050 75 K CA 1.129 57.315 56.287 -0.168 0.000 0.935 75 K CB -0.753 31.640 32.500 -0.179 0.000 0.715 75 K HN 0.269 nan 8.250 nan 0.000 0.439 76 G N 1.985 110.568 108.800 -0.362 0.000 2.418 76 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.217 76 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.217 76 G C 1.183 175.982 174.900 -0.168 0.000 1.158 76 G CA 0.720 45.623 45.100 -0.328 0.000 0.771 76 G HN 0.206 nan 8.290 nan 0.000 0.545 77 D N 0.243 120.564 120.400 -0.131 0.000 2.123 77 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 77 D C 2.245 178.508 176.300 -0.061 0.000 0.992 77 D CA 0.994 54.949 54.000 -0.075 0.000 0.833 77 D CB -0.133 40.634 40.800 -0.054 0.000 0.954 77 D HN 0.391 nan 8.370 nan 0.000 0.455 78 K N 0.441 120.800 120.400 -0.068 0.000 2.057 78 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 78 K C 2.276 178.850 176.600 -0.044 0.000 1.050 78 K CA 0.702 56.960 56.287 -0.049 0.000 0.935 78 K CB -0.117 32.355 32.500 -0.047 0.000 0.715 78 K HN 0.081 nan 8.250 nan 0.000 0.439 79 I N 1.025 121.559 120.570 -0.059 0.000 2.286 79 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 79 I C 2.428 178.530 176.117 -0.026 0.000 1.115 79 I CA 1.118 62.394 61.300 -0.041 0.000 1.392 79 I CB -0.268 37.698 38.000 -0.056 0.000 1.065 79 I HN 0.249 nan 8.210 nan 0.000 0.418 80 A N 0.508 123.305 122.820 -0.037 0.000 1.969 80 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 80 A C 2.379 179.953 177.584 -0.017 0.000 1.169 80 A CA 1.760 53.783 52.037 -0.022 0.000 0.635 80 A CB -0.428 18.556 19.000 -0.027 0.000 0.810 80 A HN 0.380 nan 8.150 nan 0.000 0.445 81 K N -0.215 120.172 120.400 -0.022 0.000 2.116 81 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 81 K C 1.473 178.062 176.600 -0.018 0.000 1.052 81 K CA 1.393 57.669 56.287 -0.019 0.000 0.952 81 K CB -0.079 32.408 32.500 -0.021 0.000 0.729 81 K HN 0.569 nan 8.250 nan 0.000 0.446 82 E N 0.428 120.619 120.200 -0.014 0.000 2.447 82 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 82 E C 0.017 176.616 176.600 -0.001 0.000 1.028 82 E CA -0.265 56.129 56.400 -0.009 0.000 0.876 82 E CB 0.665 30.362 29.700 -0.005 0.000 0.885 82 E HN 0.051 nan 8.360 nan 0.000 0.500 83 S N 0.779 116.483 115.700 0.006 0.000 2.549 83 S HA 0.003 4.473 4.470 -0.000 0.000 0.283 83 S C 0.787 175.370 174.600 -0.027 0.000 1.320 83 S CA -0.026 58.193 58.200 0.032 0.000 1.058 83 S CB 0.804 64.038 63.200 0.058 0.000 0.882 83 S HN 0.160 nan 8.310 nan 0.000 0.498 84 Q N 2.257 122.013 119.800 -0.073 0.000 2.356 84 Q HA 0.230 4.570 4.340 -0.000 0.000 0.205 84 Q C -1.038 174.522 176.000 -0.733 0.000 0.901 84 Q CA 0.385 55.954 55.803 -0.389 0.000 0.938 84 Q CB 0.425 28.864 28.738 -0.498 0.000 1.081 84 Q HN 0.676 nan 8.270 nan 0.000 0.517 85 F N -0.414 119.577 119.950 0.068 0.000 2.556 85 F HA 0.317 4.844 4.527 -0.000 0.000 0.314 85 F C 0.257 176.123 175.800 0.110 0.000 1.106 85 F CA -1.162 56.914 58.000 0.127 0.000 0.911 85 F CB 1.420 40.552 39.000 0.220 0.000 1.190 85 F HN -0.178 nan 8.300 nan 0.000 0.448 86 L N 1.418 122.812 121.223 0.284 0.000 3.843 86 L HA -0.353 3.987 4.340 -0.000 0.000 0.411 86 L C 1.775 178.699 176.870 0.092 0.000 1.205 86 L CA 0.570 55.517 54.840 0.178 0.000 0.945 86 L CB -0.975 41.172 42.059 0.147 0.000 1.929 86 L HN 0.803 nan 8.230 nan 0.000 0.934 87 K N 0.966 121.402 120.400 0.059 0.000 2.009 87 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 87 K C 1.702 178.314 176.600 0.019 0.000 1.049 87 K CA 2.180 58.480 56.287 0.023 0.000 0.929 87 K CB -0.002 32.493 32.500 -0.009 0.000 0.714 87 K HN 0.519 nan 8.250 nan 0.000 0.440 88 E N 0.019 120.231 120.200 0.021 0.000 2.077 88 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 88 E C 1.957 178.571 176.600 0.023 0.000 0.989 88 E CA 1.731 58.141 56.400 0.018 0.000 0.800 88 E CB 0.046 29.756 29.700 0.018 0.000 0.746 88 E HN 0.375 nan 8.360 nan 0.000 0.452 89 E N 0.623 120.844 120.200 0.035 0.000 2.072 89 E HA -0.144 4.205 4.350 -0.000 0.000 0.191 89 E C 2.028 178.643 176.600 0.025 0.000 0.985 89 E CA 0.719 57.140 56.400 0.034 0.000 0.801 89 E CB -0.086 29.642 29.700 0.048 0.000 0.750 89 E HN 0.199 nan 8.360 nan 0.000 0.452 90 L N 0.077 121.315 121.223 0.024 0.000 2.046 90 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 90 L C 2.275 179.148 176.870 0.005 0.000 1.077 90 L CA 0.655 55.502 54.840 0.012 0.000 0.747 90 L CB -0.389 41.675 42.059 0.009 0.000 0.896 90 L HN 0.080 nan 8.230 nan 0.000 0.432 91 V N -0.634 119.283 119.914 0.006 0.000 2.287 91 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 91 V C 2.414 178.513 176.094 0.008 0.000 1.053 91 V CA 1.656 63.957 62.300 0.002 0.000 1.027 91 V CB -0.257 31.567 31.823 0.002 0.000 0.646 91 V HN 0.204 nan 8.190 nan 0.000 0.447 92 V N 0.145 120.067 119.914 0.013 0.000 2.343 92 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 92 V C 2.661 178.767 176.094 0.020 0.000 1.051 92 V CA 1.953 64.263 62.300 0.016 0.000 1.036 92 V CB -1.082 30.752 31.823 0.017 0.000 0.654 92 V HN 0.566 nan 8.190 nan 0.000 0.451 93 A N -0.261 122.573 122.820 0.022 0.000 1.902 93 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 93 A C 2.374 179.981 177.584 0.039 0.000 1.181 93 A CA 2.013 54.069 52.037 0.032 0.000 0.623 93 A CB -0.639 18.380 19.000 0.032 0.000 0.818 93 A HN 0.337 nan 8.150 nan 0.000 0.443 94 V N 0.186 120.113 119.914 0.023 0.000 2.427 94 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 94 V C 2.347 178.457 176.094 0.028 0.000 1.051 94 V CA 2.126 64.438 62.300 0.019 0.000 1.048 94 V CB -0.853 30.958 31.823 -0.019 0.000 0.666 94 V HN 0.625 nan 8.190 nan 0.000 0.456 95 E N -0.084 120.128 120.200 0.020 0.000 2.118 95 E HA -0.294 4.055 4.350 -0.000 0.000 0.195 95 E C 1.934 178.551 176.600 0.029 0.000 0.992 95 E CA 1.654 58.067 56.400 0.021 0.000 0.804 95 E CB -0.175 29.534 29.700 0.015 0.000 0.741 95 E HN 0.595 nan 8.360 nan 0.000 0.458 96 D N -0.170 120.250 120.400 0.033 0.000 2.183 96 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 96 D C 1.832 178.161 176.300 0.047 0.000 0.969 96 D CA 0.418 54.439 54.000 0.034 0.000 0.842 96 D CB 0.259 41.078 40.800 0.031 0.000 0.957 96 D HN -0.068 nan 8.370 nan 0.000 0.484 97 V N 0.351 120.307 119.914 0.070 0.000 2.407 97 V HA -0.183 3.936 4.120 -0.000 0.000 0.248 97 V C 2.521 178.666 176.094 0.084 0.000 1.055 97 V CA 1.792 64.154 62.300 0.103 0.000 1.049 97 V CB -0.489 31.452 31.823 0.197 0.000 0.662 97 V HN 0.196 nan 8.190 nan 0.000 0.455 98 R N 0.498 121.037 120.500 0.066 0.000 2.075 98 R HA -0.186 4.153 4.340 -0.000 0.000 0.232 98 R C 2.402 178.725 176.300 0.039 0.000 1.126 98 R CA 1.948 58.078 56.100 0.051 0.000 0.963 98 R CB -0.277 30.044 30.300 0.036 0.000 0.858 98 R HN 0.482 nan 8.270 nan 0.000 0.435 99 K N -0.108 120.312 120.400 0.033 0.000 2.002 99 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 99 K C 2.020 178.634 176.600 0.023 0.000 1.048 99 K CA 1.616 57.918 56.287 0.025 0.000 0.930 99 K CB 0.073 32.585 32.500 0.021 0.000 0.714 99 K HN 0.182 nan 8.250 nan 0.000 0.438 100 Q N -0.353 119.462 119.800 0.025 0.000 2.224 100 Q HA -0.055 4.285 4.340 -0.000 0.000 0.203 100 Q C 2.109 178.120 176.000 0.019 0.000 0.970 100 Q CA 1.460 57.274 55.803 0.017 0.000 0.865 100 Q CB -0.382 28.364 28.738 0.013 0.000 0.922 100 Q HN 0.544 nan 8.270 nan 0.000 0.445 101 G N 1.315 110.134 108.800 0.031 0.000 2.408 101 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 101 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 101 G C 0.993 175.910 174.900 0.030 0.000 1.150 101 G CA 0.734 45.854 45.100 0.034 0.000 0.776 101 G HN 0.263 nan 8.290 nan 0.000 0.542 102 D N 0.267 120.684 120.400 0.029 0.000 2.183 102 D HA 0.038 4.678 4.640 -0.000 0.000 0.203 102 D C 1.680 177.994 176.300 0.023 0.000 0.969 102 D CA 0.097 54.112 54.000 0.026 0.000 0.842 102 D CB 0.030 40.845 40.800 0.024 0.000 0.957 102 D HN 0.245 nan 8.370 nan 0.000 0.484 106 S N 0.762 116.486 115.700 0.040 0.000 2.356 106 S HA -0.043 4.427 4.470 -0.000 0.000 0.223 106 S C 1.913 176.544 174.600 0.052 0.000 1.032 106 S CA 1.694 59.919 58.200 0.043 0.000 1.005 106 S CB -0.218 63.002 63.200 0.033 0.000 0.867 106 S HN 0.457 nan 8.310 nan 0.000 0.449 107 A N 1.360 124.206 122.820 0.044 0.000 1.902 107 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 107 A C 2.468 180.105 177.584 0.089 0.000 1.181 107 A CA 1.908 53.976 52.037 0.051 0.000 0.623 107 A CB -1.378 17.634 19.000 0.020 0.000 0.818 107 A HN 0.789 nan 8.150 nan 0.000 0.443 108 A N -0.551 122.318 122.820 0.082 0.000 1.930 108 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 108 A C 2.387 180.056 177.584 0.141 0.000 1.175 108 A CA 1.821 53.935 52.037 0.130 0.000 0.627 108 A CB -1.303 17.750 19.000 0.087 0.000 0.815 108 A HN 0.717 nan 8.150 nan 0.000 0.443 109 G N -0.679 108.184 108.800 0.104 0.000 2.422 109 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 109 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 109 G C 1.444 176.397 174.900 0.089 0.000 1.146 109 G CA 0.925 46.089 45.100 0.106 0.000 0.769 109 G HN 0.465 nan 8.290 nan 0.000 0.547 110 E N 0.029 120.284 120.200 0.092 0.000 2.072 110 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 110 E C 2.075 178.721 176.600 0.076 0.000 0.982 110 E CA 0.417 56.865 56.400 0.079 0.000 0.803 110 E CB -0.384 29.364 29.700 0.081 0.000 0.755 110 E HN 0.447 nan 8.360 nan 0.000 0.453 111 F N 1.784 121.718 119.950 -0.027 0.000 2.102 111 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 111 F C 2.195 177.943 175.800 -0.088 0.000 1.105 111 F CA 1.560 59.533 58.000 -0.045 0.000 1.239 111 F CB -0.454 38.521 39.000 -0.041 0.000 0.991 111 F HN -0.038 nan 8.300 nan 0.000 0.474 112 A N -0.472 122.151 122.820 -0.329 0.000 1.972 112 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 112 A C 1.858 179.091 177.584 -0.585 0.000 1.169 112 A CA 1.962 53.644 52.037 -0.591 0.000 0.635 112 A CB -1.190 17.472 19.000 -0.562 0.000 0.810 112 A HN 0.548 nan 8.150 nan 0.000 0.446 113 D N -1.341 118.896 120.400 -0.272 0.000 2.277 113 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 113 D C 0.074 176.315 176.300 -0.098 0.000 0.962 113 D CA 0.997 54.961 54.000 -0.060 0.000 0.865 113 D CB 0.150 41.003 40.800 0.089 0.000 0.939 113 D HN 0.221 nan 8.370 nan 0.000 0.510 114 D N -1.345 118.960 120.400 -0.158 0.000 2.735 114 D HA 0.162 4.802 4.640 -0.000 0.000 0.291 114 D C -2.049 174.132 176.300 -0.197 0.000 1.205 114 D CA -1.689 52.237 54.000 -0.122 0.000 0.777 114 D CB 0.936 41.714 40.800 -0.037 0.000 1.234 114 D HN -0.054 nan 8.370 nan 0.000 0.520 115 P HA -0.125 nan 4.420 nan 0.000 0.217 115 P C 1.235 178.459 177.300 -0.127 0.000 1.151 115 P CA 1.062 63.844 63.100 -0.530 0.000 0.849 115 P CB 0.287 31.718 31.700 -0.448 0.000 0.787 116 C N -2.156 117.106 119.300 -0.062 0.000 2.562 116 C HA 0.143 4.603 4.460 -0.000 0.000 0.266 116 C C 1.506 176.523 174.990 0.045 0.000 1.382 116 C CA -0.197 58.828 59.018 0.011 0.000 1.742 116 C CB -1.601 26.134 27.740 -0.007 0.000 1.812 116 C HN 0.207 nan 8.230 nan 0.000 0.559 117 S N 1.258 116.989 115.700 0.051 0.000 2.429 117 S HA 0.061 4.531 4.470 -0.000 0.000 0.292 117 S C 1.195 175.854 174.600 0.097 0.000 1.183 117 S CA -0.112 58.126 58.200 0.064 0.000 1.088 117 S CB 0.398 63.633 63.200 0.058 0.000 1.018 117 S HN 0.529 nan 8.310 nan 0.000 0.511 118 S N 3.963 119.702 115.700 0.065 0.000 2.419 118 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 118 S C 1.782 176.407 174.600 0.042 0.000 1.019 118 S CA 1.124 59.356 58.200 0.054 0.000 0.982 118 S CB -0.149 63.070 63.200 0.031 0.000 0.789 118 S HN 0.673 nan 8.310 nan 0.000 0.490 119 V N 1.667 121.607 119.914 0.044 0.000 2.255 119 V HA -0.121 3.999 4.120 -0.000 0.000 0.243 119 V C 2.182 178.303 176.094 0.045 0.000 1.038 119 V CA 1.507 63.827 62.300 0.033 0.000 1.008 119 V CB -0.465 31.375 31.823 0.029 0.000 0.645 119 V HN 0.392 nan 8.190 nan 0.000 0.449 120 K N -0.108 120.340 120.400 0.079 0.000 2.152 120 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 120 K C 2.344 179.024 176.600 0.134 0.000 1.048 120 K CA 1.433 57.788 56.287 0.114 0.000 0.933 120 K CB -0.231 32.356 32.500 0.145 0.000 0.721 120 K HN 0.283 nan 8.250 nan 0.000 0.447 121 R N 0.584 121.174 120.500 0.150 0.000 2.092 121 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 121 R C 2.251 178.453 176.300 -0.163 0.000 1.119 121 R CA 1.463 57.524 56.100 -0.066 0.000 0.970 121 R CB -0.273 30.049 30.300 0.036 0.000 0.864 121 R HN 0.281 nan 8.270 nan 0.000 0.440 122 G N 1.043 109.807 108.800 -0.060 0.000 2.408 122 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 122 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 122 G C 0.501 175.364 174.900 -0.062 0.000 1.150 122 G CA 0.132 45.194 45.100 -0.063 0.000 0.776 122 G HN 0.277 nan 8.290 nan 0.000 0.542 126 R N 1.112 121.567 120.500 -0.075 0.000 2.115 126 R HA 0.121 4.461 4.340 -0.000 0.000 0.226 126 R C 2.249 178.523 176.300 -0.043 0.000 1.100 126 R CA 1.431 57.500 56.100 -0.051 0.000 0.980 126 R CB -0.234 30.043 30.300 -0.038 0.000 0.875 126 R HN 0.558 nan 8.270 nan 0.000 0.445 127 A N 1.225 124.019 122.820 -0.044 0.000 1.969 127 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 127 A C 2.317 179.878 177.584 -0.039 0.000 1.169 127 A CA 1.433 53.451 52.037 -0.032 0.000 0.635 127 A CB -0.385 18.601 19.000 -0.023 0.000 0.810 127 A HN 0.358 nan 8.150 nan 0.000 0.445 128 A N 0.037 122.823 122.820 -0.056 0.000 1.898 128 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 128 A C 2.256 179.807 177.584 -0.056 0.000 1.181 128 A CA 1.645 53.646 52.037 -0.061 0.000 0.620 128 A CB -0.509 18.442 19.000 -0.081 0.000 0.819 128 A HN 0.561 nan 8.150 nan 0.000 0.442 129 R N -0.215 120.253 120.500 -0.053 0.000 2.081 129 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 129 R C 2.230 178.507 176.300 -0.037 0.000 1.131 129 R CA 1.549 57.621 56.100 -0.046 0.000 0.960 129 R CB -0.438 29.836 30.300 -0.042 0.000 0.856 129 R HN 0.405 nan 8.270 nan 0.000 0.436 130 A N 1.301 124.103 122.820 -0.031 0.000 1.933 130 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 130 A C 2.043 179.614 177.584 -0.021 0.000 1.175 130 A CA 1.182 53.207 52.037 -0.021 0.000 0.628 130 A CB -0.525 18.466 19.000 -0.014 0.000 0.814 130 A HN 0.408 nan 8.150 nan 0.000 0.444 131 L N -0.115 121.091 121.223 -0.028 0.000 2.005 131 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 131 L C 2.207 179.045 176.870 -0.053 0.000 1.072 131 L CA 1.742 56.564 54.840 -0.031 0.000 0.744 131 L CB -0.595 41.442 42.059 -0.036 0.000 0.895 131 L HN 0.379 nan 8.230 nan 0.000 0.433 132 L N -0.990 120.192 121.223 -0.069 0.000 2.191 132 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 132 L C 2.442 179.274 176.870 -0.063 0.000 1.103 132 L CA 1.106 55.893 54.840 -0.089 0.000 0.769 132 L CB -0.653 41.356 42.059 -0.084 0.000 0.908 132 L HN 0.279 nan 8.230 nan 0.000 0.438 133 S N -0.133 115.544 115.700 -0.039 0.000 2.383 133 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 133 S C 2.188 176.783 174.600 -0.009 0.000 1.026 133 S CA 1.123 59.309 58.200 -0.023 0.000 0.981 133 S CB -0.090 63.100 63.200 -0.017 0.000 0.818 133 S HN 0.504 nan 8.310 nan 0.000 0.472 134 A N 0.886 123.705 122.820 -0.002 0.000 1.969 134 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 134 A C 2.266 179.879 177.584 0.048 0.000 1.169 134 A CA 1.103 53.154 52.037 0.025 0.000 0.635 134 A CB -0.704 18.316 19.000 0.033 0.000 0.810 134 A HN 0.337 nan 8.150 nan 0.000 0.445 135 V N -0.331 119.586 119.914 0.005 0.000 2.343 135 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 135 V C 2.747 178.859 176.094 0.030 0.000 1.051 135 V CA 2.485 64.776 62.300 -0.014 0.000 1.036 135 V CB -1.154 30.492 31.823 -0.295 0.000 0.654 135 V HN 0.590 nan 8.190 nan 0.000 0.451 136 T N -0.372 114.175 114.554 -0.011 0.000 2.746 136 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 136 T C 2.048 176.764 174.700 0.025 0.000 1.039 136 T CA 1.458 63.559 62.100 0.002 0.000 1.142 136 T CB -0.242 68.617 68.868 -0.016 0.000 0.866 136 T HN 0.424 nan 8.240 nan 0.000 0.444 137 R N 0.189 120.706 120.500 0.029 0.000 2.096 137 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 137 R C 2.364 178.690 176.300 0.044 0.000 1.127 137 R CA 0.884 57.002 56.100 0.029 0.000 0.968 137 R CB -0.505 29.811 30.300 0.026 0.000 0.861 137 R HN 0.250 nan 8.270 nan 0.000 0.440 138 L N 1.130 122.402 121.223 0.082 0.000 2.056 138 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 138 L C 1.943 178.863 176.870 0.084 0.000 1.078 138 L CA 1.560 56.456 54.840 0.094 0.000 0.749 138 L CB -0.362 41.797 42.059 0.166 0.000 0.901 138 L HN 0.105 nan 8.230 nan 0.000 0.433 139 L N -0.927 120.365 121.223 0.116 0.000 2.042 139 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 139 L C 2.554 179.441 176.870 0.029 0.000 1.076 139 L CA 1.588 56.481 54.840 0.087 0.000 0.749 139 L CB -0.591 41.520 42.059 0.087 0.000 0.893 139 L HN 0.287 nan 8.230 nan 0.000 0.432 140 I N -0.351 120.229 120.570 0.016 0.000 2.179 140 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 140 I C 2.470 178.564 176.117 -0.037 0.000 1.088 140 I CA 1.436 62.729 61.300 -0.012 0.000 1.357 140 I CB -0.191 37.804 38.000 -0.009 0.000 1.051 140 I HN 0.232 nan 8.210 nan 0.000 0.409 141 L N 0.295 121.503 121.223 -0.025 0.000 2.093 141 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 141 L C 2.821 179.655 176.870 -0.060 0.000 1.085 141 L CA 1.163 55.975 54.840 -0.047 0.000 0.755 141 L CB -0.574 41.477 42.059 -0.015 0.000 0.904 141 L HN 0.228 nan 8.230 nan 0.000 0.435 142 A N -0.777 122.025 122.820 -0.030 0.000 1.902 142 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 142 A C 1.365 178.918 177.584 -0.052 0.000 1.181 142 A CA 1.143 53.163 52.037 -0.029 0.000 0.623 142 A CB -0.473 18.521 19.000 -0.010 0.000 0.818 142 A HN 0.397 nan 8.150 nan 0.000 0.443 146 D N 0.714 121.051 120.400 -0.105 0.000 2.117 146 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 146 D C 2.020 178.252 176.300 -0.113 0.000 0.987 146 D CA 1.930 55.883 54.000 -0.079 0.000 0.829 146 D CB -0.171 40.597 40.800 -0.054 0.000 0.961 146 D HN 0.246 nan 8.370 nan 0.000 0.460 147 V N 0.585 120.418 119.914 -0.134 0.000 2.343 147 V HA -0.254 3.865 4.120 -0.000 0.000 0.247 147 V C 2.228 178.293 176.094 -0.049 0.000 1.051 147 V CA 1.365 63.610 62.300 -0.091 0.000 1.036 147 V CB -0.775 30.995 31.823 -0.089 0.000 0.654 147 V HN 0.330 nan 8.190 nan 0.000 0.451 148 Y N 0.267 120.404 120.300 -0.272 0.000 2.181 148 Y HA -0.299 4.251 4.550 -0.000 0.000 0.288 148 Y C 2.758 178.177 175.900 -0.803 0.000 1.146 148 Y CA 1.654 59.475 58.100 -0.465 0.000 1.164 148 Y CB -0.093 38.075 38.460 -0.487 0.000 0.982 148 Y HN 0.209 nan 8.280 nan 0.000 0.515 149 K N 1.009 120.992 120.400 -0.696 0.000 2.057 149 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 149 K C 2.104 178.562 176.600 -0.236 0.000 1.049 149 K CA 1.223 57.147 56.287 -0.605 0.000 0.931 149 K CB -0.330 32.046 32.500 -0.207 0.000 0.714 149 K HN 0.311 nan 8.250 nan 0.000 0.440 150 L N 1.060 122.193 121.223 -0.150 0.000 2.017 150 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 150 L C 2.109 178.938 176.870 -0.067 0.000 1.073 150 L CA 1.177 55.972 54.840 -0.075 0.000 0.745 150 L CB -0.161 41.867 42.059 -0.052 0.000 0.894 150 L HN 0.254 nan 8.230 nan 0.000 0.432 151 L N -1.092 120.083 121.223 -0.080 0.000 2.131 151 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 151 L C 2.442 179.277 176.870 -0.058 0.000 1.092 151 L CA 0.767 55.573 54.840 -0.056 0.000 0.759 151 L CB -0.494 41.541 42.059 -0.040 0.000 0.903 151 L HN 0.155 nan 8.230 nan 0.000 0.435 152 V N -0.513 119.346 119.914 -0.093 0.000 2.358 152 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 152 V C 2.409 178.511 176.094 0.013 0.000 1.047 152 V CA 1.752 64.041 62.300 -0.019 0.000 1.035 152 V CB -0.355 31.499 31.823 0.052 0.000 0.658 152 V HN 0.431 nan 8.190 nan 0.000 0.452 153 Q N -0.120 119.681 119.800 0.001 0.000 2.172 153 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 153 Q C 1.897 177.903 176.000 0.010 0.000 0.964 153 Q CA 1.544 57.356 55.803 0.016 0.000 0.855 153 Q CB -0.464 28.281 28.738 0.013 0.000 0.918 153 Q HN 0.549 nan 8.270 nan 0.000 0.444 154 L N 0.355 121.577 121.223 -0.002 0.000 2.083 154 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 154 L C 1.991 178.866 176.870 0.008 0.000 1.083 154 L CA 1.973 56.813 54.840 0.000 0.000 0.752 154 L CB -0.586 41.468 42.059 -0.008 0.000 0.899 154 L HN 0.118 nan 8.230 nan 0.000 0.433 155 K N -0.675 119.729 120.400 0.008 0.000 2.097 155 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 155 K C 1.821 178.437 176.600 0.026 0.000 1.050 155 K CA 1.943 58.239 56.287 0.015 0.000 0.938 155 K CB -0.661 31.847 32.500 0.012 0.000 0.718 155 K HN 0.254 nan 8.250 nan 0.000 0.442 156 V N 0.078 120.008 119.914 0.028 0.000 2.343 156 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 156 V C 2.266 178.381 176.094 0.035 0.000 1.051 156 V CA 1.712 64.031 62.300 0.033 0.000 1.036 156 V CB -0.297 31.547 31.823 0.034 0.000 0.654 156 V HN 0.152 nan 8.190 nan 0.000 0.451 157 V N -0.225 119.708 119.914 0.032 0.000 2.453 157 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 157 V C 2.428 178.549 176.094 0.046 0.000 1.048 157 V CA 2.170 64.492 62.300 0.037 0.000 1.049 157 V CB -0.466 31.374 31.823 0.028 0.000 0.672 157 V HN 0.667 nan 8.190 nan 0.000 0.457 158 E N 0.071 120.294 120.200 0.038 0.000 2.077 158 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 158 E C 1.790 178.433 176.600 0.071 0.000 0.989 158 E CA 1.644 58.072 56.400 0.047 0.000 0.800 158 E CB -0.053 29.666 29.700 0.031 0.000 0.746 158 E HN 0.575 nan 8.360 nan 0.000 0.452 159 D N -0.548 119.887 120.400 0.059 0.000 2.178 159 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 159 D C 1.789 178.130 176.300 0.068 0.000 0.974 159 D CA 1.215 55.252 54.000 0.061 0.000 0.841 159 D CB -0.500 40.327 40.800 0.045 0.000 0.953 159 D HN 0.360 nan 8.370 nan 0.000 0.478 160 G N 0.483 109.324 108.800 0.068 0.000 2.421 160 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.217 160 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.217 160 G C 1.771 176.731 174.900 0.100 0.000 1.143 160 G CA 0.069 45.214 45.100 0.075 0.000 0.784 160 G HN 0.249 nan 8.290 nan 0.000 0.541 161 I N -0.110 120.528 120.570 0.113 0.000 2.252 161 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 161 I C 2.529 178.751 176.117 0.174 0.000 1.102 161 I CA 0.418 61.807 61.300 0.149 0.000 1.385 161 I CB -0.085 38.004 38.000 0.148 0.000 1.064 161 I HN 0.156 nan 8.210 nan 0.000 0.414 162 L N 0.985 122.309 121.223 0.168 0.000 2.046 162 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 162 L C 2.371 179.268 176.870 0.044 0.000 1.077 162 L CA 1.919 56.828 54.840 0.115 0.000 0.747 162 L CB -0.604 41.517 42.059 0.104 0.000 0.896 162 L HN 0.062 nan 8.230 nan 0.000 0.432 163 K N -1.021 119.414 120.400 0.058 0.000 2.097 163 K HA -0.183 4.136 4.320 -0.000 0.000 0.206 163 K C 2.019 178.650 176.600 0.052 0.000 1.049 163 K CA 1.539 57.853 56.287 0.045 0.000 0.933 163 K CB -0.395 32.136 32.500 0.052 0.000 0.717 163 K HN 0.252 nan 8.250 nan 0.000 0.442 164 L N 1.591 122.863 121.223 0.081 0.000 2.027 164 L HA -0.155 4.184 4.340 -0.000 0.000 0.206 164 L C 2.403 179.300 176.870 0.045 0.000 1.074 164 L CA 1.585 56.482 54.840 0.095 0.000 0.745 164 L CB -0.438 41.705 42.059 0.139 0.000 0.898 164 L HN 0.042 nan 8.230 nan 0.000 0.433 165 R N -0.325 120.194 120.500 0.032 0.000 2.096 165 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 165 R C 0.984 177.248 176.300 -0.061 0.000 1.139 165 R CA 1.943 58.026 56.100 -0.029 0.000 0.952 165 R CB -0.262 29.975 30.300 -0.104 0.000 0.854 165 R HN 0.482 nan 8.270 nan 0.000 0.436 166 N N 0.388 119.055 118.700 -0.054 0.000 2.276 166 N HA 0.102 4.842 4.740 -0.000 0.000 0.212 166 N C -0.586 174.907 175.510 -0.028 0.000 1.127 166 N CA 0.427 53.445 53.050 -0.053 0.000 0.834 166 N CB 0.883 39.333 38.487 -0.063 0.000 1.014 166 N HN 0.229 nan 8.380 nan 0.000 0.491 167 A N 0.119 122.932 122.820 -0.013 0.000 2.565 167 A HA 0.337 4.657 4.320 -0.000 0.000 0.237 167 A C 1.548 179.122 177.584 -0.018 0.000 1.053 167 A CA 0.450 52.486 52.037 -0.002 0.000 0.755 167 A CB 0.092 19.102 19.000 0.017 0.000 0.980 167 A HN 0.306 nan 8.150 nan 0.000 0.506 168 G N 1.319 110.111 108.800 -0.012 0.000 2.712 168 G HA2 0.246 4.206 3.960 -0.000 0.000 0.212 168 G HA3 0.246 4.206 3.960 -0.000 0.000 0.212 168 G C 0.322 175.208 174.900 -0.023 0.000 1.142 168 G CA 0.641 45.730 45.100 -0.019 0.000 0.789 168 G HN 1.093 nan 8.290 nan 0.000 0.535 169 N N -2.523 116.165 118.700 -0.020 0.000 2.823 169 N HA 0.217 4.957 4.740 -0.000 0.000 0.251 169 N C 0.180 175.678 175.510 -0.020 0.000 1.392 169 N CA -0.761 52.273 53.050 -0.026 0.000 0.864 169 N CB 0.929 39.406 38.487 -0.017 0.000 1.481 169 N HN -0.125 nan 8.380 nan 0.000 0.508 170 E N -0.688 119.494 120.200 -0.029 0.000 2.160 170 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 170 E C 0.930 177.550 176.600 0.033 0.000 0.991 170 E CA 1.226 57.618 56.400 -0.014 0.000 0.810 170 E CB 0.031 29.713 29.700 -0.031 0.000 0.742 170 E HN 0.549 nan 8.360 nan 0.000 0.466 171 Q N 1.034 120.848 119.800 0.023 0.000 2.020 171 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 171 Q C 1.555 177.584 176.000 0.049 0.000 0.982 171 Q CA 1.700 57.524 55.803 0.035 0.000 0.838 171 Q CB -0.005 28.745 28.738 0.019 0.000 0.899 171 Q HN 0.168 nan 8.270 nan 0.000 0.423 172 D N -0.489 119.935 120.400 0.039 0.000 2.178 172 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 172 D C 1.803 178.149 176.300 0.076 0.000 0.974 172 D CA 0.542 54.570 54.000 0.046 0.000 0.841 172 D CB -0.102 40.715 40.800 0.029 0.000 0.953 172 D HN 0.217 nan 8.370 nan 0.000 0.478 173 L N 1.023 122.295 121.223 0.083 0.000 2.017 173 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 173 L C 2.224 179.250 176.870 0.260 0.000 1.073 173 L CA 2.045 56.966 54.840 0.135 0.000 0.745 173 L CB -0.897 41.202 42.059 0.067 0.000 0.894 173 L HN 0.033 nan 8.230 nan 0.000 0.432 174 G N -0.435 108.513 108.800 0.246 0.000 2.422 174 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.218 174 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.218 174 G C 1.629 176.623 174.900 0.157 0.000 1.146 174 G CA 1.173 46.421 45.100 0.246 0.000 0.769 174 G HN 0.477 nan 8.290 nan 0.000 0.547 175 I N 0.080 120.717 120.570 0.111 0.000 2.202 175 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 175 I C 2.870 179.036 176.117 0.081 0.000 1.091 175 I CA 0.804 62.146 61.300 0.069 0.000 1.368 175 I CB -0.121 37.908 38.000 0.049 0.000 1.058 175 I HN 0.098 nan 8.210 nan 0.000 0.410 176 Q N -0.178 119.689 119.800 0.112 0.000 2.226 176 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 176 Q C 1.922 178.030 176.000 0.180 0.000 0.975 176 Q CA 1.594 57.468 55.803 0.119 0.000 0.866 176 Q CB -0.515 28.290 28.738 0.113 0.000 0.915 176 Q HN 0.645 nan 8.270 nan 0.000 0.440 177 Y N 1.152 121.476 120.300 0.040 0.000 2.220 177 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 177 Y C 2.000 177.870 175.900 -0.051 0.000 1.129 177 Y CA 0.861 58.956 58.100 -0.008 0.000 1.161 177 Y CB 0.304 38.698 38.460 -0.111 0.000 0.997 177 Y HN 0.024 nan 8.280 nan 0.000 0.522 178 K N 0.084 120.437 120.400 -0.077 0.000 2.211 178 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 178 K C 2.101 178.645 176.600 -0.094 0.000 1.050 178 K CA 0.888 57.074 56.287 -0.168 0.000 0.945 178 K CB -0.129 32.313 32.500 -0.096 0.000 0.732 178 K HN 0.361 nan 8.250 nan 0.000 0.451 179 A N 0.764 123.572 122.820 -0.020 0.000 1.968 179 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 179 A C 1.968 179.554 177.584 0.003 0.000 1.169 179 A CA 0.867 52.903 52.037 -0.002 0.000 0.638 179 A CB -0.188 18.827 19.000 0.025 0.000 0.812 179 A HN 0.222 nan 8.150 nan 0.000 0.446 180 L N -0.749 120.486 121.223 0.022 0.000 2.168 180 L HA 0.119 4.459 4.340 -0.000 0.000 0.203 180 L C 2.110 178.978 176.870 -0.003 0.000 1.078 180 L CA 2.162 57.027 54.840 0.041 0.000 0.780 180 L CB -0.479 41.652 42.059 0.120 0.000 0.939 180 L HN 0.206 nan 8.230 nan 0.000 0.451 181 K N 0.496 120.845 120.400 -0.086 0.000 2.059 181 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 181 K C -0.616 175.936 176.600 -0.081 0.000 1.050 181 K CA 2.344 58.551 56.287 -0.133 0.000 0.927 181 K CB -1.606 30.698 32.500 -0.327 0.000 0.714 181 K HN 0.256 nan 8.250 nan 0.000 0.447 182 P HA -0.084 nan 4.420 nan 0.000 0.217 182 P C 0.712 177.999 177.300 -0.022 0.000 1.151 182 P CA 1.122 64.193 63.100 -0.047 0.000 0.828 182 P CB 0.061 31.734 31.700 -0.045 0.000 0.788 183 E N -0.522 119.671 120.200 -0.011 0.000 2.150 183 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 183 E C 2.087 178.691 176.600 0.007 0.000 0.985 183 E CA 0.864 57.267 56.400 0.005 0.000 0.814 183 E CB -1.012 28.697 29.700 0.015 0.000 0.752 183 E HN 0.123 nan 8.360 nan 0.000 0.466 184 V N 2.136 122.054 119.914 0.007 0.000 2.307 184 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 184 V C 1.865 177.962 176.094 0.004 0.000 1.045 184 V CA 1.903 64.210 62.300 0.012 0.000 1.024 184 V CB -0.458 31.378 31.823 0.023 0.000 0.651 184 V HN 0.097 nan 8.190 nan 0.000 0.449 185 D N -0.004 120.392 120.400 -0.006 0.000 2.104 185 D HA -0.213 4.426 4.640 -0.000 0.000 0.194 185 D C 2.150 178.448 176.300 -0.004 0.000 0.994 185 D CA 1.723 55.718 54.000 -0.009 0.000 0.830 185 D CB -0.182 40.606 40.800 -0.020 0.000 0.959 185 D HN 0.448 nan 8.370 nan 0.000 0.452 186 K N 0.209 120.607 120.400 -0.003 0.000 2.025 186 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 186 K C 2.139 178.741 176.600 0.004 0.000 1.049 186 K CA 0.643 56.931 56.287 0.002 0.000 0.933 186 K CB -0.281 32.222 32.500 0.006 0.000 0.714 186 K HN 0.002 nan 8.250 nan 0.000 0.438 187 L N 2.049 123.275 121.223 0.005 0.000 2.013 187 L HA -0.226 4.113 4.340 -0.000 0.000 0.212 187 L C 1.880 178.751 176.870 0.001 0.000 1.073 187 L CA 2.249 57.092 54.840 0.004 0.000 0.753 187 L CB -1.093 40.970 42.059 0.006 0.000 0.890 187 L HN 0.362 nan 8.230 nan 0.000 0.432 188 N N -0.598 118.103 118.700 0.002 0.000 2.104 188 N HA -0.146 4.593 4.740 -0.000 0.000 0.190 188 N C 0.946 176.456 175.510 -0.000 0.000 1.024 188 N CA 1.302 54.353 53.050 0.001 0.000 0.853 188 N CB -0.331 38.157 38.487 0.002 0.000 1.008 188 N HN 0.462 nan 8.380 nan 0.000 0.424 192 A N 0.867 123.684 122.820 -0.004 0.000 1.929 192 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 192 A C 1.868 179.450 177.584 -0.004 0.000 1.176 192 A CA 1.879 53.914 52.037 -0.003 0.000 0.628 192 A CB -0.441 18.558 19.000 -0.002 0.000 0.816 192 A HN 0.454 nan 8.150 nan 0.000 0.444 193 K N -0.979 119.418 120.400 -0.004 0.000 2.211 193 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 193 K C 2.226 178.822 176.600 -0.007 0.000 1.050 193 K CA 1.282 57.566 56.287 -0.004 0.000 0.945 193 K CB -0.050 32.448 32.500 -0.004 0.000 0.732 193 K HN 0.283 nan 8.250 nan 0.000 0.451 194 R N 1.463 121.957 120.500 -0.009 0.000 2.119 194 R HA -0.051 4.289 4.340 -0.000 0.000 0.222 194 R C 2.099 178.393 176.300 -0.010 0.000 1.088 194 R CA 1.304 57.397 56.100 -0.012 0.000 0.984 194 R CB -0.161 30.130 30.300 -0.016 0.000 0.884 194 R HN 0.176 nan 8.270 nan 0.000 0.447 195 Q N 0.456 120.251 119.800 -0.008 0.000 2.084 195 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 195 Q C 1.752 177.749 176.000 -0.005 0.000 0.978 195 Q CA 2.040 57.839 55.803 -0.006 0.000 0.844 195 Q CB -0.024 28.712 28.738 -0.005 0.000 0.898 195 Q HN 0.665 nan 8.270 nan 0.000 0.426 196 Q N -0.726 119.071 119.800 -0.004 0.000 2.437 196 Q HA -0.141 4.199 4.340 -0.000 0.000 0.210 196 Q C 0.945 176.943 176.000 -0.004 0.000 0.972 196 Q CA 1.377 57.178 55.803 -0.003 0.000 0.903 196 Q CB 0.081 28.818 28.738 -0.002 0.000 0.967 196 Q HN 0.435 nan 8.270 nan 0.000 0.486 197 E N 0.447 120.644 120.200 -0.005 0.000 2.452 197 E HA 0.179 4.529 4.350 -0.000 0.000 0.197 197 E C -0.171 176.425 176.600 -0.007 0.000 1.022 197 E CA -0.299 56.098 56.400 -0.006 0.000 0.890 197 E CB 0.422 30.117 29.700 -0.008 0.000 0.918 197 E HN 0.325 nan 8.360 nan 0.000 0.496 198 L N 1.670 122.889 121.223 -0.007 0.000 2.410 198 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 198 L C 1.226 178.093 176.870 -0.006 0.000 1.152 198 L CA 0.277 55.113 54.840 -0.007 0.000 0.855 198 L CB 0.699 42.754 42.059 -0.007 0.000 1.129 198 L HN -0.028 nan 8.230 nan 0.000 0.463 199 K N 0.651 121.047 120.400 -0.006 0.000 2.284 199 K HA 0.001 4.321 4.320 -0.000 0.000 0.198 199 K C 0.180 176.777 176.600 -0.005 0.000 1.048 199 K CA 0.132 56.416 56.287 -0.005 0.000 0.987 199 K CB 0.178 32.675 32.500 -0.005 0.000 0.800 199 K HN 0.501 nan 8.250 nan 0.000 0.486 200 D N 1.228 121.626 120.400 -0.005 0.000 2.325 200 D HA -0.021 4.618 4.640 -0.000 0.000 0.251 200 D C 1.236 177.534 176.300 -0.004 0.000 1.196 200 D CA -0.262 53.736 54.000 -0.004 0.000 0.866 200 D CB 1.615 42.412 40.800 -0.004 0.000 1.101 200 D HN -0.064 nan 8.370 nan 0.000 0.476 201 V N 3.009 122.921 119.914 -0.003 0.000 2.568 201 V HA -0.074 4.046 4.120 -0.000 0.000 0.253 201 V C 1.904 177.996 176.094 -0.003 0.000 1.072 201 V CA 1.918 64.216 62.300 -0.003 0.000 1.084 201 V CB -1.131 30.691 31.823 -0.002 0.000 0.676 201 V HN 0.525 nan 8.190 nan 0.000 0.469 202 G N 0.890 109.688 108.800 -0.003 0.000 2.453 202 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 202 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 202 G C 1.417 176.315 174.900 -0.004 0.000 1.201 202 G CA 0.954 46.052 45.100 -0.003 0.000 0.784 202 G HN 0.559 nan 8.290 nan 0.000 0.545 203 N N 0.463 119.160 118.700 -0.004 0.000 2.223 203 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 203 N C 2.158 177.665 175.510 -0.005 0.000 1.016 203 N CA 0.928 53.975 53.050 -0.005 0.000 0.863 203 N CB -0.310 38.174 38.487 -0.005 0.000 0.983 203 N HN 0.359 nan 8.380 nan 0.000 0.429 204 R N 1.033 121.530 120.500 -0.004 0.000 2.081 204 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 204 R C 1.120 177.418 176.300 -0.004 0.000 1.131 204 R CA 1.425 57.523 56.100 -0.004 0.000 0.960 204 R CB 0.084 30.381 30.300 -0.004 0.000 0.856 204 R HN 0.120 nan 8.270 nan 0.000 0.436 205 D N 0.495 120.893 120.400 -0.003 0.000 2.117 205 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 205 D C 0.591 176.889 176.300 -0.003 0.000 0.982 205 D CA 0.843 54.841 54.000 -0.003 0.000 0.828 205 D CB -0.142 40.657 40.800 -0.002 0.000 0.967 205 D HN 0.398 nan 8.370 nan 0.000 0.464 209 A N 0.665 123.484 122.820 -0.002 0.000 1.902 209 A HA 0.270 4.590 4.320 -0.000 0.000 0.217 209 A C 2.385 179.967 177.584 -0.003 0.000 1.181 209 A CA 2.643 54.679 52.037 -0.002 0.000 0.623 209 A CB -1.023 17.975 19.000 -0.003 0.000 0.818 209 A HN 1.649 nan 8.150 nan 0.000 0.443 210 A N -0.245 122.572 122.820 -0.005 0.000 1.902 210 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 210 A C 2.245 179.826 177.584 -0.005 0.000 1.181 210 A CA 1.486 53.519 52.037 -0.008 0.000 0.623 210 A CB -0.471 18.523 19.000 -0.010 0.000 0.818 210 A HN 0.552 nan 8.150 nan 0.000 0.443 211 R N -0.900 119.599 120.500 -0.002 0.000 2.081 211 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 211 R C 2.400 178.702 176.300 0.004 0.000 1.131 211 R CA 1.153 57.253 56.100 0.001 0.000 0.960 211 R CB -0.635 29.666 30.300 0.000 0.000 0.856 211 R HN 0.536 nan 8.270 nan 0.000 0.436 212 G N 1.349 110.151 108.800 0.004 0.000 2.421 212 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.216 212 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.216 212 G C 1.474 176.379 174.900 0.009 0.000 1.171 212 G CA 0.547 45.651 45.100 0.007 0.000 0.775 212 G HN 0.148 nan 8.290 nan 0.000 0.543 213 I N 0.130 120.703 120.570 0.005 0.000 2.208 213 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 213 I C 2.600 178.723 176.117 0.010 0.000 1.097 213 I CA 0.669 61.972 61.300 0.005 0.000 1.363 213 I CB -0.223 37.775 38.000 -0.003 0.000 1.051 213 I HN 0.180 nan 8.210 nan 0.000 0.413 214 L N 0.602 121.829 121.223 0.007 0.000 2.012 214 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 214 L C 2.528 179.415 176.870 0.029 0.000 1.073 214 L CA 1.937 56.785 54.840 0.014 0.000 0.748 214 L CB -0.628 41.436 42.059 0.010 0.000 0.891 214 L HN 0.232 nan 8.230 nan 0.000 0.431 215 Q N -0.711 119.104 119.800 0.025 0.000 2.119 215 Q HA -0.250 4.090 4.340 -0.000 0.000 0.201 215 Q C 2.268 178.293 176.000 0.041 0.000 0.972 215 Q CA 1.776 57.599 55.803 0.032 0.000 0.847 215 Q CB -0.196 28.555 28.738 0.022 0.000 0.903 215 Q HN 0.518 nan 8.270 nan 0.000 0.433 216 K N 0.561 120.981 120.400 0.034 0.000 2.097 216 K HA -0.088 4.231 4.320 -0.000 0.000 0.205 216 K C 1.447 178.075 176.600 0.047 0.000 1.050 216 K CA 1.003 57.312 56.287 0.037 0.000 0.938 216 K CB 0.179 32.695 32.500 0.027 0.000 0.718 216 K HN 0.135 nan 8.250 nan 0.000 0.442 217 N N 0.281 119.007 118.700 0.044 0.000 2.422 217 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 217 N C 1.592 177.143 175.510 0.069 0.000 1.080 217 N CA 0.395 53.474 53.050 0.049 0.000 0.893 217 N CB 0.454 38.961 38.487 0.034 0.000 0.973 217 N HN -0.003 nan 8.380 nan 0.000 0.456 218 V N 2.268 122.236 119.914 0.090 0.000 2.295 218 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 218 V C -0.675 175.509 176.094 0.151 0.000 1.049 218 V CA 1.791 64.172 62.300 0.135 0.000 1.024 218 V CB -1.305 30.617 31.823 0.166 0.000 0.648 218 V HN 0.164 nan 8.190 nan 0.000 0.447 219 P HA -0.092 nan 4.420 nan 0.000 0.217 219 P C 1.757 179.103 177.300 0.077 0.000 1.150 219 P CA 1.451 64.643 63.100 0.154 0.000 0.832 219 P CB -0.043 31.754 31.700 0.161 0.000 0.787 220 I N -1.589 119.021 120.570 0.066 0.000 2.394 220 I HA -0.179 3.990 4.170 -0.000 0.000 0.251 220 I C 2.117 178.244 176.117 0.017 0.000 1.136 220 I CA 0.835 62.160 61.300 0.041 0.000 1.425 220 I CB -0.521 37.504 38.000 0.042 0.000 1.079 220 I HN -0.067 nan 8.210 nan 0.000 0.425 221 L N 0.070 121.310 121.223 0.028 0.000 2.156 221 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 221 L C 2.442 179.281 176.870 -0.051 0.000 1.095 221 L CA 1.713 56.563 54.840 0.017 0.000 0.770 221 L CB -0.834 41.265 42.059 0.065 0.000 0.914 221 L HN 0.247 nan 8.230 nan 0.000 0.439 222 Y N 0.124 120.277 120.300 -0.244 0.000 2.145 222 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 222 Y C 2.351 178.097 175.900 -0.257 0.000 1.145 222 Y CA 2.403 60.255 58.100 -0.413 0.000 1.148 222 Y CB -0.833 37.036 38.460 -0.985 0.000 0.981 222 Y HN 0.195 nan 8.280 nan 0.000 0.507 223 T N 0.882 115.292 114.554 -0.240 0.000 2.746 223 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 223 T C 2.113 176.667 174.700 -0.243 0.000 1.039 223 T CA 1.472 63.424 62.100 -0.248 0.000 1.142 223 T CB -0.785 68.050 68.868 -0.055 0.000 0.866 223 T HN 0.505 nan 8.240 nan 0.000 0.444 224 A N 1.358 124.087 122.820 -0.152 0.000 1.873 224 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 224 A C 2.614 180.108 177.584 -0.150 0.000 1.186 224 A CA 1.860 53.836 52.037 -0.101 0.000 0.616 224 A CB -0.813 18.174 19.000 -0.021 0.000 0.823 224 A HN 0.443 nan 8.150 nan 0.000 0.442 225 S N -0.655 114.933 115.700 -0.187 0.000 2.383 225 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 225 S C 2.106 176.547 174.600 -0.264 0.000 1.026 225 S CA 1.342 59.431 58.200 -0.186 0.000 0.981 225 S CB -0.315 62.787 63.200 -0.165 0.000 0.818 225 S HN 0.741 nan 8.310 nan 0.000 0.472 226 Q N 1.312 120.863 119.800 -0.415 0.000 2.096 226 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 226 Q C 2.161 177.963 176.000 -0.329 0.000 0.982 226 Q CA 1.551 57.097 55.803 -0.428 0.000 0.850 226 Q CB -0.378 27.996 28.738 -0.608 0.000 0.901 226 Q HN 0.544 nan 8.270 nan 0.000 0.422 227 A N 0.037 122.646 122.820 -0.352 0.000 1.933 227 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 227 A C 2.316 179.640 177.584 -0.434 0.000 1.175 227 A CA 1.374 53.115 52.037 -0.493 0.000 0.628 227 A CB -0.935 17.612 19.000 -0.754 0.000 0.814 227 A HN 0.654 nan 8.150 nan 0.000 0.444 228 C N -0.847 118.314 119.300 -0.232 0.000 2.440 228 C HA -0.005 4.455 4.460 -0.000 0.000 0.278 228 C C 2.602 177.546 174.990 -0.076 0.000 1.295 228 C CA 0.929 59.912 59.018 -0.058 0.000 1.738 228 C CB -1.432 26.294 27.740 -0.024 0.000 1.987 228 C HN 0.622 nan 8.230 nan 0.000 0.492 229 L N 0.047 121.187 121.223 -0.138 0.000 2.109 229 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 229 L C 2.708 179.475 176.870 -0.171 0.000 1.086 229 L CA 1.352 56.114 54.840 -0.129 0.000 0.760 229 L CB -0.670 41.309 42.059 -0.133 0.000 0.910 229 L HN 0.431 nan 8.230 nan 0.000 0.437 230 Q N -0.955 118.682 119.800 -0.271 0.000 2.245 230 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 230 Q C 0.156 175.764 176.000 -0.653 0.000 0.955 230 Q CA 0.747 56.277 55.803 -0.456 0.000 0.870 230 Q CB 0.348 28.753 28.738 -0.557 0.000 0.945 230 Q HN 0.540 nan 8.270 nan 0.000 0.461 231 H N -1.178 117.849 119.070 -0.071 0.000 2.379 231 H HA 0.187 4.743 4.556 -0.000 0.000 0.229 231 H C -2.039 173.341 175.328 0.087 0.000 1.423 231 H CA -1.827 54.249 56.048 0.046 0.000 1.375 231 H CB 1.050 30.921 29.762 0.182 0.000 1.592 231 H HN 0.083 nan 8.280 nan 0.000 0.507 232 P HA -0.155 nan 4.420 nan 0.000 0.217 232 P C 0.982 178.330 177.300 0.080 0.000 1.148 232 P CA 1.292 64.430 63.100 0.062 0.000 0.828 232 P CB 0.471 32.181 31.700 0.018 0.000 0.783 233 D N -1.525 118.932 120.400 0.094 0.000 2.340 233 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 233 D C 0.118 176.456 176.300 0.063 0.000 1.039 233 D CA 0.407 54.447 54.000 0.066 0.000 0.866 233 D CB 0.191 41.023 40.800 0.053 0.000 0.913 233 D HN 0.065 nan 8.370 nan 0.000 0.523 234 V N 1.805 121.786 119.914 0.113 0.000 2.334 234 V HA 0.260 4.379 4.120 -0.000 0.000 0.267 234 V C 1.403 177.500 176.094 0.004 0.000 1.040 234 V CA -0.396 61.923 62.300 0.031 0.000 0.866 234 V CB 0.976 32.804 31.823 0.008 0.000 1.019 234 V HN 0.025 nan 8.190 nan 0.000 0.468 235 A N 4.734 127.532 122.820 -0.037 0.000 1.972 235 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 235 A C 2.332 179.881 177.584 -0.059 0.000 1.169 235 A CA 1.895 53.914 52.037 -0.030 0.000 0.635 235 A CB -0.297 18.683 19.000 -0.032 0.000 0.810 235 A HN 1.038 nan 8.150 nan 0.000 0.446 236 A N -1.272 121.454 122.820 -0.157 0.000 1.978 236 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 236 A C 2.017 179.525 177.584 -0.128 0.000 1.170 236 A CA 1.630 53.555 52.037 -0.187 0.000 0.636 236 A CB -0.748 18.069 19.000 -0.305 0.000 0.810 236 A HN 0.581 nan 8.150 nan 0.000 0.448 237 Y N 0.169 120.462 120.300 -0.012 0.000 2.242 237 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 237 Y C 2.320 178.213 175.900 -0.011 0.000 1.137 237 Y CA 1.316 59.410 58.100 -0.009 0.000 1.181 237 Y CB -0.347 38.116 38.460 0.005 0.000 0.989 237 Y HN 0.289 nan 8.280 nan 0.000 0.527 238 K N -0.312 120.171 120.400 0.138 0.000 2.097 238 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 238 K C 2.363 178.991 176.600 0.047 0.000 1.050 238 K CA 1.028 57.357 56.287 0.069 0.000 0.938 238 K CB -0.306 32.218 32.500 0.040 0.000 0.718 238 K HN 0.235 nan 8.250 nan 0.000 0.442 239 A N 1.778 124.619 122.820 0.035 0.000 1.930 239 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 239 A C 1.929 179.538 177.584 0.041 0.000 1.175 239 A CA 1.919 53.971 52.037 0.026 0.000 0.627 239 A CB -0.634 18.368 19.000 0.004 0.000 0.815 239 A HN 0.332 nan 8.150 nan 0.000 0.443 240 N N -0.098 118.635 118.700 0.056 0.000 2.106 240 N HA -0.194 4.545 4.740 -0.000 0.000 0.188 240 N C 1.909 177.460 175.510 0.068 0.000 1.029 240 N CA 1.778 54.867 53.050 0.066 0.000 0.848 240 N CB -0.360 38.187 38.487 0.099 0.000 1.007 240 N HN 0.495 nan 8.380 nan 0.000 0.423 241 R N 0.028 120.569 120.500 0.068 0.000 2.103 241 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 241 R C 1.393 177.743 176.300 0.083 0.000 1.142 241 R CA 2.065 58.197 56.100 0.054 0.000 0.960 241 R CB -0.534 29.779 30.300 0.022 0.000 0.858 241 R HN 0.293 nan 8.270 nan 0.000 0.439 242 D N -0.064 120.381 120.400 0.075 0.000 2.178 242 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 242 D C 1.833 178.224 176.300 0.152 0.000 0.974 242 D CA 0.614 54.684 54.000 0.118 0.000 0.841 242 D CB 0.007 40.851 40.800 0.074 0.000 0.953 242 D HN 0.230 nan 8.370 nan 0.000 0.478 243 L N 0.293 121.573 121.223 0.095 0.000 2.056 243 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 243 L C 1.974 178.886 176.870 0.071 0.000 1.078 243 L CA 1.351 56.234 54.840 0.071 0.000 0.749 243 L CB -0.452 41.636 42.059 0.048 0.000 0.901 243 L HN 0.078 nan 8.230 nan 0.000 0.433 244 I N -1.207 119.413 120.570 0.083 0.000 2.252 244 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 244 I C 2.496 178.669 176.117 0.093 0.000 1.102 244 I CA 1.337 62.681 61.300 0.073 0.000 1.385 244 I CB -1.544 36.498 38.000 0.069 0.000 1.064 244 I HN 0.368 nan 8.210 nan 0.000 0.414 245 Y N 2.357 122.665 120.300 0.013 0.000 2.165 245 Y HA -0.296 4.253 4.550 -0.000 0.000 0.286 245 Y C 2.709 178.618 175.900 0.014 0.000 1.155 245 Y CA 2.279 60.387 58.100 0.014 0.000 1.164 245 Y CB -0.313 38.154 38.460 0.012 0.000 0.978 245 Y HN 0.090 nan 8.280 nan 0.000 0.513 246 K N -0.412 119.961 120.400 -0.044 0.000 2.057 246 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 246 K C 2.143 178.663 176.600 -0.133 0.000 1.049 246 K CA 1.596 57.805 56.287 -0.131 0.000 0.931 246 K CB -0.118 32.382 32.500 0.001 0.000 0.714 246 K HN 0.328 nan 8.250 nan 0.000 0.440 247 Q N 0.625 120.385 119.800 -0.066 0.000 2.124 247 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 247 Q C 2.238 178.193 176.000 -0.076 0.000 0.977 247 Q CA 1.297 57.070 55.803 -0.050 0.000 0.850 247 Q CB -0.153 28.576 28.738 -0.015 0.000 0.901 247 Q HN 0.402 nan 8.270 nan 0.000 0.429 248 L N 0.509 121.671 121.223 -0.102 0.000 2.056 248 L HA -0.200 4.139 4.340 -0.000 0.000 0.207 248 L C 2.511 179.284 176.870 -0.161 0.000 1.078 248 L CA 0.936 55.714 54.840 -0.103 0.000 0.749 248 L CB -0.324 41.693 42.059 -0.071 0.000 0.901 248 L HN 0.161 nan 8.230 nan 0.000 0.433 249 Q N -0.070 119.551 119.800 -0.299 0.000 2.170 249 Q HA -0.211 4.129 4.340 -0.000 0.000 0.203 249 Q C 2.152 178.063 176.000 -0.149 0.000 0.976 249 Q CA 1.425 57.062 55.803 -0.278 0.000 0.858 249 Q CB -0.205 28.277 28.738 -0.425 0.000 0.907 249 Q HN 0.612 nan 8.270 nan 0.000 0.433 250 Q N -0.452 119.275 119.800 -0.123 0.000 2.224 250 Q HA -0.020 4.319 4.340 -0.000 0.000 0.203 250 Q C 1.918 177.886 176.000 -0.053 0.000 0.970 250 Q CA 1.128 56.888 55.803 -0.072 0.000 0.865 250 Q CB -0.062 28.643 28.738 -0.056 0.000 0.922 250 Q HN 0.326 nan 8.270 nan 0.000 0.445 251 A N 0.418 123.204 122.820 -0.055 0.000 1.897 251 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 251 A C 2.331 179.895 177.584 -0.034 0.000 1.181 251 A CA 0.882 52.898 52.037 -0.036 0.000 0.620 251 A CB -0.567 18.416 19.000 -0.028 0.000 0.821 251 A HN 0.177 nan 8.150 nan 0.000 0.443 252 V N 0.864 120.751 119.914 -0.045 0.000 2.287 252 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 252 V C 3.074 179.150 176.094 -0.029 0.000 1.053 252 V CA 2.627 64.906 62.300 -0.035 0.000 1.027 252 V CB -1.429 30.367 31.823 -0.044 0.000 0.646 252 V HN 0.844 nan 8.190 nan 0.000 0.447 253 T N -1.668 112.864 114.554 -0.036 0.000 2.867 253 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 253 T C 1.928 176.616 174.700 -0.020 0.000 1.057 253 T CA 1.446 63.531 62.100 -0.026 0.000 1.136 253 T CB -0.670 68.181 68.868 -0.028 0.000 0.874 253 T HN 0.479 nan 8.240 nan 0.000 0.466 254 G N 1.505 110.292 108.800 -0.022 0.000 2.402 254 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 254 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 254 G C 1.538 176.430 174.900 -0.013 0.000 1.162 254 G CA 0.725 45.815 45.100 -0.016 0.000 0.777 254 G HN 0.566 nan 8.290 nan 0.000 0.539 255 I N 0.690 121.252 120.570 -0.014 0.000 2.252 255 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 255 I C 3.010 179.121 176.117 -0.010 0.000 1.102 255 I CA 1.224 62.517 61.300 -0.011 0.000 1.385 255 I CB -0.221 37.772 38.000 -0.011 0.000 1.064 255 I HN 0.266 nan 8.210 nan 0.000 0.414 256 S N 1.068 116.761 115.700 -0.011 0.000 2.370 256 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 256 S C 1.881 176.479 174.600 -0.004 0.000 1.033 256 S CA 1.780 59.975 58.200 -0.008 0.000 1.011 256 S CB -0.260 62.935 63.200 -0.008 0.000 0.852 256 S HN 0.417 nan 8.310 nan 0.000 0.457 257 N N 1.237 119.933 118.700 -0.006 0.000 2.250 257 N HA 0.106 4.846 4.740 -0.000 0.000 0.181 257 N C 1.899 177.407 175.510 -0.004 0.000 1.017 257 N CA 1.138 54.186 53.050 -0.003 0.000 0.866 257 N CB -0.668 37.816 38.487 -0.005 0.000 0.985 257 N HN 0.505 nan 8.380 nan 0.000 0.429 258 A N 1.157 123.973 122.820 -0.006 0.000 1.930 258 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 258 A C 2.332 179.911 177.584 -0.007 0.000 1.175 258 A CA 1.593 53.626 52.037 -0.006 0.000 0.627 258 A CB -0.594 18.402 19.000 -0.007 0.000 0.815 258 A HN 0.284 nan 8.150 nan 0.000 0.443 259 A N -0.512 122.303 122.820 -0.008 0.000 1.972 259 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 259 A C 1.834 179.413 177.584 -0.009 0.000 1.169 259 A CA 1.462 53.493 52.037 -0.010 0.000 0.635 259 A CB -0.385 18.609 19.000 -0.011 0.000 0.810 259 A HN 0.666 nan 8.150 nan 0.000 0.446 260 Q N -0.773 119.025 119.800 -0.003 0.000 2.201 260 Q HA 0.530 4.870 4.340 -0.000 0.000 0.217 260 Q C 0.209 176.207 176.000 -0.002 0.000 0.860 260 Q CA 0.078 55.881 55.803 0.000 0.000 0.984 260 Q CB 0.285 29.030 28.738 0.012 0.000 1.095 260 Q HN 0.597 nan 8.270 nan 0.000 0.477 261 A N 0.000 122.817 122.820 -0.005 0.000 2.254 261 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 261 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 261 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 261 A HN 0.000 nan 8.150 nan 0.000 0.486