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 3omi_1_D DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.829 176.870 -0.069 0.000 1.165 30 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 30 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 31 E N 2.797 122.949 120.200 -0.080 0.000 2.316 31 E HA 0.335 4.685 4.350 0.000 0.000 0.275 31 E C -0.749 175.746 176.600 -0.176 0.000 1.029 31 E CA -0.490 55.856 56.400 -0.090 0.000 0.871 31 E CB 1.014 30.674 29.700 -0.067 0.000 1.022 31 E HN 0.391 nan 8.360 nan 0.000 0.418 32 I N 6.656 127.155 120.570 -0.119 0.000 2.363 32 I HA 0.018 4.188 4.170 0.000 0.000 0.292 32 I C 0.741 176.748 176.117 -0.185 0.000 1.075 32 I CA 0.237 61.443 61.300 -0.157 0.000 1.333 32 I CB 0.383 38.408 38.000 0.041 0.000 1.415 32 I HN 0.654 nan 8.210 nan 0.000 0.502 33 I N 4.413 124.751 120.570 -0.386 0.000 3.366 33 I HA 0.159 4.330 4.170 0.000 0.000 0.267 33 I C 1.657 177.704 176.117 -0.118 0.000 1.149 33 I CA 0.134 61.287 61.300 -0.245 0.000 1.436 33 I CB 0.069 37.920 38.000 -0.248 0.000 1.379 33 I HN 0.593 nan 8.210 nan 0.000 0.460 34 G N 4.431 113.104 108.800 -0.212 0.000 2.915 34 G HA2 0.392 4.352 3.960 0.000 0.000 0.298 34 G HA3 0.392 4.352 3.960 0.000 0.000 0.298 34 G C -0.171 174.754 174.900 0.042 0.000 0.837 34 G CA -0.084 45.032 45.100 0.026 0.000 1.752 34 G HN 0.122 nan 8.290 nan 0.000 0.526 35 R N 1.673 122.224 120.500 0.084 0.000 2.680 35 R HA 0.540 4.880 4.340 0.000 0.000 0.269 35 R C -3.467 172.867 176.300 0.056 0.000 1.026 35 R CA -2.211 53.968 56.100 0.133 0.000 0.889 35 R CB 0.590 31.014 30.300 0.207 0.000 1.241 35 R HN 0.078 nan 8.270 nan 0.000 0.463 36 P HA 0.204 nan 4.420 nan 0.000 0.272 36 P C -0.940 176.362 177.300 0.004 0.000 1.223 36 P CA -0.211 62.889 63.100 0.000 0.000 0.784 36 P CB 0.822 32.506 31.700 -0.027 0.000 0.923 37 Q N 1.401 121.202 119.800 0.000 0.000 2.345 37 Q HA 0.460 4.800 4.340 0.000 0.000 0.268 37 Q C -2.241 173.754 176.000 -0.008 0.000 1.054 37 Q CA -2.046 53.758 55.803 0.002 0.000 0.835 37 Q CB 0.632 29.376 28.738 0.010 0.000 1.339 37 Q HN 0.344 nan 8.270 nan 0.000 0.447 38 P HA -0.010 nan 4.420 nan 0.000 0.261 38 P C 0.415 177.706 177.300 -0.014 0.000 1.183 38 P CA 0.927 64.022 63.100 -0.010 0.000 0.761 38 P CB 0.218 31.915 31.700 -0.005 0.000 0.785 39 G N 2.433 111.221 108.800 -0.020 0.000 2.168 39 G HA2 -0.193 3.767 3.960 0.000 0.000 0.257 39 G HA3 -0.193 3.767 3.960 0.000 0.000 0.257 39 G C 0.668 175.549 174.900 -0.031 0.000 0.997 39 G CA -0.144 44.941 45.100 -0.024 0.000 0.708 39 G HN 0.921 nan 8.290 nan 0.000 0.520 40 G N -0.696 108.083 108.800 -0.034 0.000 2.432 40 G HA2 0.509 4.469 3.960 0.000 0.000 0.239 40 G HA3 0.509 4.469 3.960 0.000 0.000 0.239 40 G C 1.053 175.913 174.900 -0.066 0.000 1.291 40 G CA 1.056 46.130 45.100 -0.042 0.000 0.863 40 G HN 1.252 nan 8.290 nan 0.000 0.560 41 T N -0.661 113.846 114.554 -0.078 0.000 2.959 41 T HA 0.390 4.740 4.350 0.000 0.000 0.254 41 T C 1.110 175.708 174.700 -0.170 0.000 1.003 41 T CA 0.561 62.595 62.100 -0.109 0.000 0.950 41 T CB 0.577 69.393 68.868 -0.086 0.000 1.090 41 T HN 0.774 nan 8.240 nan 0.000 0.503 42 G N 0.461 109.167 108.800 -0.156 0.000 2.753 42 G HA2 0.611 4.571 3.960 0.000 0.000 0.285 42 G HA3 0.611 4.571 3.960 0.000 0.000 0.285 42 G C -0.871 173.868 174.900 -0.268 0.000 1.344 42 G CA -1.128 43.838 45.100 -0.225 0.000 1.050 42 G HN 0.200 nan 8.290 nan 0.000 0.532 43 F N 0.058 119.893 119.950 -0.192 0.000 2.490 43 F HA 0.208 4.735 4.527 0.000 0.000 0.336 43 F C 1.512 177.255 175.800 -0.096 0.000 1.178 43 F CA 0.139 58.006 58.000 -0.222 0.000 1.301 43 F CB 0.544 39.189 39.000 -0.592 0.000 1.175 43 F HN 0.254 nan 8.300 nan 0.000 0.593 44 Q N 1.920 121.837 119.800 0.196 0.000 2.454 44 Q HA 0.136 4.477 4.340 0.000 0.000 0.247 44 Q C -2.146 174.002 176.000 0.247 0.000 1.028 44 Q CA -1.691 54.207 55.803 0.159 0.000 0.910 44 Q CB -0.042 28.764 28.738 0.113 0.000 1.276 44 Q HN 0.225 nan 8.270 nan 0.000 0.489 45 P HA -0.097 nan 4.420 nan 0.000 0.265 45 P C -0.713 176.712 177.300 0.208 0.000 1.187 45 P CA 0.273 63.508 63.100 0.225 0.000 0.766 45 P CB 0.580 32.375 31.700 0.159 0.000 0.820 46 S N 1.839 117.610 115.700 0.119 0.000 2.565 46 S HA 0.472 4.942 4.470 0.000 0.000 0.276 46 S C 0.587 175.187 174.600 -0.001 0.000 1.326 46 S CA 0.141 58.276 58.200 -0.107 0.000 1.045 46 S CB -0.252 62.713 63.200 -0.393 0.000 0.918 46 S HN 0.469 nan 8.310 nan 0.000 0.505 47 A N 3.092 125.902 122.820 -0.016 0.000 2.661 47 A HA 0.519 4.839 4.320 0.000 0.000 0.278 47 A C 0.171 177.715 177.584 -0.067 0.000 1.090 47 A CA 0.102 52.137 52.037 -0.003 0.000 0.969 47 A CB -0.201 18.765 19.000 -0.058 0.000 1.240 47 A HN 1.160 nan 8.150 nan 0.000 0.578 48 S N -1.288 114.361 115.700 -0.085 0.000 2.588 48 S HA 0.671 5.141 4.470 0.000 0.000 0.275 48 S C -2.514 172.017 174.600 -0.117 0.000 1.130 48 S CA -0.949 57.180 58.200 -0.119 0.000 0.855 48 S CB 2.044 65.145 63.200 -0.165 0.000 1.116 48 S HN -0.096 nan 8.310 nan 0.000 0.472 49 P HA -0.050 nan 4.420 nan 0.000 0.217 49 P C 1.591 178.841 177.300 -0.084 0.000 1.150 49 P CA 0.823 63.892 63.100 -0.053 0.000 0.832 49 P CB -0.227 31.492 31.700 0.032 0.000 0.787 50 V N 1.110 120.938 119.914 -0.144 0.000 2.287 50 V HA -0.268 3.852 4.120 0.000 0.000 0.248 50 V C 2.873 178.874 176.094 -0.154 0.000 1.053 50 V CA 2.402 64.603 62.300 -0.164 0.000 1.027 50 V CB -1.747 29.877 31.823 -0.332 0.000 0.646 50 V HN 0.116 nan 8.190 nan 0.000 0.447 51 A N -0.479 122.225 122.820 -0.193 0.000 1.883 51 A HA -0.259 4.061 4.320 0.000 0.000 0.217 51 A C 2.398 179.725 177.584 -0.430 0.000 1.186 51 A CA 2.627 54.507 52.037 -0.263 0.000 0.624 51 A CB -1.092 17.757 19.000 -0.251 0.000 0.822 51 A HN 0.503 nan 8.150 nan 0.000 0.444 52 T N 0.073 114.420 114.554 -0.344 0.000 2.720 52 T HA -0.203 4.148 4.350 0.000 0.000 0.268 52 T C 2.037 176.691 174.700 -0.077 0.000 1.037 52 T CA 1.820 63.759 62.100 -0.269 0.000 1.144 52 T CB -0.289 68.492 68.868 -0.145 0.000 0.864 52 T HN 0.627 nan 8.240 nan 0.000 0.444 53 Q N -0.075 119.702 119.800 -0.038 0.000 2.167 53 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 53 Q C 2.326 178.401 176.000 0.125 0.000 0.970 53 Q CA 0.987 56.832 55.803 0.069 0.000 0.855 53 Q CB -0.281 28.484 28.738 0.046 0.000 0.911 53 Q HN 0.540 nan 8.270 nan 0.000 0.438 54 I N -0.186 120.393 120.570 0.015 0.000 2.202 54 I HA -0.281 3.889 4.170 0.000 0.000 0.242 54 I C 2.094 178.180 176.117 -0.051 0.000 1.091 54 I CA 1.204 62.492 61.300 -0.019 0.000 1.368 54 I CB -0.374 37.562 38.000 -0.106 0.000 1.058 54 I HN 0.306 nan 8.210 nan 0.000 0.410 55 H N -1.181 117.706 119.070 -0.305 0.000 2.319 55 H HA -0.283 4.273 4.556 0.000 0.000 0.299 55 H C 2.071 177.396 175.328 -0.005 0.000 1.092 55 H CA 1.881 57.763 56.048 -0.277 0.000 1.302 55 H CB -0.249 29.427 29.762 -0.143 0.000 1.373 55 H HN 0.480 nan 8.280 nan 0.000 0.497 56 W N 1.625 122.964 121.300 0.065 0.000 2.354 56 W HA -0.198 4.462 4.660 0.000 0.000 0.315 56 W C 2.388 178.944 176.519 0.061 0.000 1.206 56 W CA 1.033 58.404 57.345 0.043 0.000 1.290 56 W CB -0.560 28.892 29.460 -0.014 0.000 1.152 56 W HN 0.077 nan 8.180 nan 0.000 0.489 57 L N 1.228 122.575 121.223 0.206 0.000 2.042 57 L HA -0.214 4.126 4.340 0.000 0.000 0.210 57 L C 1.995 178.860 176.870 -0.009 0.000 1.076 57 L CA 2.822 57.704 54.840 0.070 0.000 0.749 57 L CB -1.365 40.847 42.059 0.256 0.000 0.893 57 L HN 0.159 nan 8.230 nan 0.000 0.432 58 D N -1.379 119.046 120.400 0.042 0.000 2.117 58 D HA -0.148 4.492 4.640 0.000 0.000 0.197 58 D C 2.158 178.465 176.300 0.012 0.000 0.987 58 D CA 1.340 55.396 54.000 0.093 0.000 0.829 58 D CB -0.345 40.629 40.800 0.289 0.000 0.961 58 D HN 0.420 nan 8.370 nan 0.000 0.460 59 G N -0.581 108.189 108.800 -0.051 0.000 2.418 59 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 59 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 59 G C 1.471 176.240 174.900 -0.219 0.000 1.158 59 G CA 0.605 45.637 45.100 -0.114 0.000 0.771 59 G HN 0.408 nan 8.290 nan 0.000 0.545 60 F N 1.273 120.871 119.950 -0.586 0.000 2.075 60 F HA -0.038 4.489 4.527 0.000 0.000 0.297 60 F C 2.504 178.106 175.800 -0.330 0.000 1.113 60 F CA 1.438 59.060 58.000 -0.630 0.000 1.218 60 F CB -0.090 38.218 39.000 -1.153 0.000 0.984 60 F HN 0.082 nan 8.300 nan 0.000 0.472 61 I N 0.014 120.413 120.570 -0.286 0.000 2.286 61 I HA -0.275 3.895 4.170 0.000 0.000 0.248 61 I C 2.291 178.273 176.117 -0.224 0.000 1.115 61 I CA 0.952 62.096 61.300 -0.259 0.000 1.392 61 I CB -0.535 37.433 38.000 -0.054 0.000 1.065 61 I HN 0.290 nan 8.210 nan 0.000 0.418 62 L N 0.429 121.554 121.223 -0.163 0.000 2.046 62 L HA -0.135 4.205 4.340 0.000 0.000 0.208 62 L C 2.382 179.164 176.870 -0.147 0.000 1.077 62 L CA 1.680 56.446 54.840 -0.122 0.000 0.747 62 L CB -0.440 41.570 42.059 -0.082 0.000 0.896 62 L HN -0.043 nan 8.230 nan 0.000 0.432 63 V N -0.075 119.722 119.914 -0.194 0.000 2.332 63 V HA -0.327 3.793 4.120 0.000 0.000 0.248 63 V C 2.502 178.477 176.094 -0.198 0.000 1.055 63 V CA 2.229 64.420 62.300 -0.182 0.000 1.038 63 V CB -0.442 31.262 31.823 -0.197 0.000 0.651 63 V HN 0.426 nan 8.190 nan 0.000 0.450 64 I N 0.359 120.755 120.570 -0.290 0.000 2.142 64 I HA -0.254 3.916 4.170 0.000 0.000 0.240 64 I C 2.373 178.398 176.117 -0.153 0.000 1.078 64 I CA 2.353 63.498 61.300 -0.258 0.000 1.343 64 I CB -0.443 37.339 38.000 -0.364 0.000 1.046 64 I HN 0.381 nan 8.210 nan 0.000 0.405 65 I N -0.629 119.862 120.570 -0.132 0.000 2.439 65 I HA -0.084 4.086 4.170 0.000 0.000 0.251 65 I C 2.637 178.721 176.117 -0.054 0.000 1.139 65 I CA 1.381 62.635 61.300 -0.076 0.000 1.438 65 I CB -0.555 37.407 38.000 -0.063 0.000 1.085 65 I HN 0.033 nan 8.210 nan 0.000 0.427 66 A N 1.661 124.442 122.820 -0.066 0.000 1.898 66 A HA 0.044 4.364 4.320 0.000 0.000 0.216 66 A C 2.600 180.169 177.584 -0.025 0.000 1.181 66 A CA 1.751 53.761 52.037 -0.044 0.000 0.620 66 A CB -0.964 18.004 19.000 -0.053 0.000 0.819 66 A HN 0.585 nan 8.150 nan 0.000 0.442 67 A N 0.164 122.958 122.820 -0.044 0.000 1.858 67 A HA -0.125 4.195 4.320 0.000 0.000 0.216 67 A C 2.121 179.722 177.584 0.028 0.000 1.190 67 A CA 1.600 53.621 52.037 -0.026 0.000 0.617 67 A CB -0.695 18.261 19.000 -0.074 0.000 0.827 67 A HN 0.485 nan 8.150 nan 0.000 0.443 68 I N -0.424 120.152 120.570 0.010 0.000 2.151 68 I HA -0.273 3.897 4.170 0.000 0.000 0.243 68 I C 2.616 178.803 176.117 0.117 0.000 1.080 68 I CA 1.921 63.265 61.300 0.073 0.000 1.339 68 I CB -0.566 37.448 38.000 0.024 0.000 1.039 68 I HN 0.285 nan 8.210 nan 0.000 0.409 69 T N 0.882 115.467 114.554 0.053 0.000 2.777 69 T HA -0.078 4.272 4.350 0.000 0.000 0.266 69 T C 1.887 176.615 174.700 0.048 0.000 1.040 69 T CA 1.276 63.398 62.100 0.037 0.000 1.141 69 T CB -0.220 68.651 68.868 0.005 0.000 0.868 69 T HN 0.228 nan 8.240 nan 0.000 0.444 70 I N 0.307 120.912 120.570 0.058 0.000 2.179 70 I HA -0.110 4.060 4.170 0.000 0.000 0.242 70 I C 2.074 178.253 176.117 0.103 0.000 1.088 70 I CA 1.298 62.633 61.300 0.060 0.000 1.357 70 I CB -0.418 37.611 38.000 0.047 0.000 1.051 70 I HN 0.169 nan 8.210 nan 0.000 0.409 71 F N 1.243 121.185 119.950 -0.013 0.000 2.043 71 F HA -0.307 4.220 4.527 0.000 0.000 0.297 71 F C 2.483 178.289 175.800 0.011 0.000 1.121 71 F CA 1.931 59.929 58.000 -0.003 0.000 1.199 71 F CB -0.219 38.780 39.000 -0.003 0.000 0.968 71 F HN -0.237 nan 8.300 nan 0.000 0.478 72 V N 0.003 119.901 119.914 -0.025 0.000 2.332 72 V HA -0.343 3.777 4.120 0.000 0.000 0.248 72 V C 2.259 178.294 176.094 -0.099 0.000 1.055 72 V CA 2.454 64.682 62.300 -0.120 0.000 1.038 72 V CB -1.013 30.799 31.823 -0.019 0.000 0.651 72 V HN 0.492 nan 8.190 nan 0.000 0.450 73 T N 0.203 114.732 114.554 -0.040 0.000 2.746 73 T HA -0.094 4.256 4.350 0.000 0.000 0.267 73 T C 1.842 176.529 174.700 -0.022 0.000 1.039 73 T CA 1.393 63.480 62.100 -0.022 0.000 1.142 73 T CB -0.225 68.639 68.868 -0.005 0.000 0.866 73 T HN 0.307 nan 8.240 nan 0.000 0.444 74 L N 0.195 121.395 121.223 -0.038 0.000 2.156 74 L HA 0.078 4.418 4.340 0.000 0.000 0.208 74 L C 2.434 179.296 176.870 -0.013 0.000 1.095 74 L CA 0.706 55.533 54.840 -0.022 0.000 0.770 74 L CB -0.526 41.520 42.059 -0.022 0.000 0.914 74 L HN 0.241 nan 8.230 nan 0.000 0.439 75 L N -0.185 120.967 121.223 -0.119 0.000 2.042 75 L HA -0.258 4.082 4.340 0.000 0.000 0.210 75 L C 2.483 179.393 176.870 0.066 0.000 1.076 75 L CA 1.523 56.319 54.840 -0.073 0.000 0.749 75 L CB -0.338 41.559 42.059 -0.271 0.000 0.893 75 L HN 0.215 nan 8.230 nan 0.000 0.432 76 I N -0.547 120.035 120.570 0.021 0.000 2.179 76 I HA -0.315 3.856 4.170 0.000 0.000 0.242 76 I C 2.378 178.553 176.117 0.097 0.000 1.088 76 I CA 1.302 62.635 61.300 0.055 0.000 1.357 76 I CB -0.216 37.795 38.000 0.019 0.000 1.051 76 I HN 0.194 nan 8.210 nan 0.000 0.409 77 L N -0.710 120.567 121.223 0.090 0.000 2.056 77 L HA -0.241 4.099 4.340 0.000 0.000 0.207 77 L C 2.654 179.631 176.870 0.178 0.000 1.078 77 L CA 1.493 56.397 54.840 0.106 0.000 0.749 77 L CB -0.754 41.343 42.059 0.063 0.000 0.901 77 L HN 0.256 nan 8.230 nan 0.000 0.433 78 Y N 0.767 121.112 120.300 0.075 0.000 2.089 78 Y HA -0.317 4.233 4.550 0.000 0.000 0.282 78 Y C 2.585 178.618 175.900 0.222 0.000 1.139 78 Y CA 1.628 59.806 58.100 0.130 0.000 1.123 78 Y CB -0.232 38.269 38.460 0.069 0.000 0.980 78 Y HN 0.097 nan 8.280 nan 0.000 0.493 79 A N -0.293 122.651 122.820 0.205 0.000 1.892 79 A HA -0.240 4.080 4.320 0.000 0.000 0.218 79 A C 2.311 180.020 177.584 0.208 0.000 1.188 79 A CA 2.321 54.530 52.037 0.286 0.000 0.631 79 A CB -1.478 17.721 19.000 0.331 0.000 0.822 79 A HN 0.401 nan 8.150 nan 0.000 0.447 80 V N -2.225 117.784 119.914 0.158 0.000 2.332 80 V HA -0.273 3.847 4.120 0.000 0.000 0.248 80 V C 2.167 178.333 176.094 0.120 0.000 1.055 80 V CA 2.107 64.494 62.300 0.145 0.000 1.038 80 V CB -0.873 31.029 31.823 0.130 0.000 0.651 80 V HN 0.877 nan 8.190 nan 0.000 0.450 81 W N 1.215 122.450 121.300 -0.108 0.000 2.378 81 W HA -0.184 4.476 4.660 0.000 0.000 0.313 81 W C 2.698 179.043 176.519 -0.289 0.000 1.197 81 W CA 1.920 59.162 57.345 -0.172 0.000 1.304 81 W CB -0.193 29.168 29.460 -0.166 0.000 1.148 81 W HN 0.056 nan 8.180 nan 0.000 0.494 82 R N -0.377 119.828 120.500 -0.492 0.000 2.148 82 R HA -0.055 4.285 4.340 0.000 0.000 0.223 82 R C 0.836 176.518 176.300 -1.030 0.000 1.088 82 R CA 1.539 57.014 56.100 -1.041 0.000 0.985 82 R CB -0.871 28.527 30.300 -1.502 0.000 0.880 82 R HN 0.223 nan 8.270 nan 0.000 0.451 83 F N -0.405 119.423 119.950 -0.204 0.000 2.764 83 F HA 0.288 4.815 4.527 0.000 0.000 0.310 83 F C 0.307 176.053 175.800 -0.089 0.000 1.124 83 F CA -0.866 57.060 58.000 -0.123 0.000 1.252 83 F CB -0.389 38.569 39.000 -0.069 0.000 1.010 83 F HN 0.018 nan 8.300 nan 0.000 0.518 84 H N 2.676 121.693 119.070 -0.089 0.000 2.972 84 H HA -0.033 4.523 4.556 0.000 0.000 0.343 84 H C 1.393 176.678 175.328 -0.071 0.000 1.054 84 H CA 1.148 57.148 56.048 -0.081 0.000 1.412 84 H CB 1.025 30.702 29.762 -0.141 0.000 1.385 84 H HN 0.584 nan 8.280 nan 0.000 0.600 85 E N 3.490 123.345 120.200 -0.575 0.000 2.070 85 E HA -0.278 4.072 4.350 0.000 0.000 0.197 85 E C 2.089 178.593 176.600 -0.160 0.000 1.004 85 E CA 1.614 57.822 56.400 -0.321 0.000 0.805 85 E CB -0.296 29.202 29.700 -0.337 0.000 0.744 85 E HN 0.682 nan 8.360 nan 0.000 0.451 86 K N 1.808 122.167 120.400 -0.068 0.000 2.103 86 K HA -0.147 4.173 4.320 0.000 0.000 0.207 86 K C 2.116 178.718 176.600 0.004 0.000 1.048 86 K CA 1.793 58.117 56.287 0.063 0.000 0.930 86 K CB -0.896 31.719 32.500 0.192 0.000 0.716 86 K HN 0.374 nan 8.250 nan 0.000 0.444 87 R N -0.492 119.996 120.500 -0.019 0.000 2.140 87 R HA 0.024 4.365 4.340 0.000 0.000 0.213 87 R C -0.038 176.200 176.300 -0.102 0.000 1.059 87 R CA 0.829 56.852 56.100 -0.129 0.000 1.000 87 R CB 0.168 30.287 30.300 -0.301 0.000 0.910 87 R HN 0.407 nan 8.270 nan 0.000 0.455 88 N N 0.127 118.790 118.700 -0.062 0.000 2.623 88 N HA 0.178 4.918 4.740 0.000 0.000 0.256 88 N C -0.113 175.389 175.510 -0.013 0.000 1.045 88 N CA -0.014 53.033 53.050 -0.005 0.000 0.863 88 N CB 1.766 40.312 38.487 0.098 0.000 1.182 88 N HN 0.179 nan 8.380 nan 0.000 0.523 89 K N 0.900 121.289 120.400 -0.019 0.000 2.365 89 K HA 0.207 4.528 4.320 0.000 0.000 0.197 89 K C 0.370 176.957 176.600 -0.022 0.000 1.042 89 K CA 0.877 57.146 56.287 -0.029 0.000 0.987 89 K CB 0.062 32.545 32.500 -0.027 0.000 0.779 89 K HN 0.303 nan 8.250 nan 0.000 0.484 90 V N 3.407 123.318 119.914 -0.005 0.000 2.349 90 V HA 0.306 4.426 4.120 0.000 0.000 0.284 90 V C -2.515 173.578 176.094 -0.002 0.000 1.014 90 V CA -2.003 60.294 62.300 -0.005 0.000 0.826 90 V CB 1.348 33.172 31.823 0.003 0.000 1.009 90 V HN 0.412 nan 8.190 nan 0.000 0.431 91 P HA 0.469 nan 4.420 nan 0.000 0.275 91 P C -0.131 177.138 177.300 -0.053 0.000 1.228 91 P CA -0.110 62.956 63.100 -0.057 0.000 0.786 91 P CB 1.389 33.036 31.700 -0.088 0.000 0.927 92 A N 2.234 125.012 122.820 -0.070 0.000 2.251 92 A HA 0.567 4.888 4.320 0.000 0.000 0.278 92 A C 1.293 178.795 177.584 -0.136 0.000 1.206 92 A CA 0.322 52.341 52.037 -0.029 0.000 0.822 92 A CB -0.204 18.870 19.000 0.124 0.000 1.187 92 A HN 0.661 nan 8.150 nan 0.000 0.504 93 R N -0.892 119.557 120.500 -0.085 0.000 2.539 93 R HA 0.380 4.720 4.340 0.000 0.000 0.342 93 R C 0.273 176.513 176.300 -0.101 0.000 0.941 93 R CA 0.484 56.513 56.100 -0.119 0.000 1.146 93 R CB -1.293 28.988 30.300 -0.033 0.000 1.541 93 R HN 1.152 nan 8.270 nan 0.000 0.525 94 F N 0.567 120.509 119.950 -0.014 0.000 2.595 94 F HA 0.408 4.936 4.527 0.000 0.000 0.359 94 F C 1.009 176.795 175.800 -0.023 0.000 1.147 94 F CA 0.618 58.620 58.000 0.003 0.000 1.341 94 F CB 0.966 39.969 39.000 0.005 0.000 1.104 94 F HN -0.040 nan 8.300 nan 0.000 0.603 95 T N -2.214 112.423 114.554 0.139 0.000 3.192 95 T HA 0.306 4.656 4.350 0.000 0.000 0.295 95 T C -0.175 174.344 174.700 -0.300 0.000 0.947 95 T CA -0.231 61.805 62.100 -0.107 0.000 0.916 95 T CB -0.749 67.984 68.868 -0.225 0.000 1.169 95 T HN 0.821 nan 8.240 nan 0.000 0.540 96 H N 1.014 120.207 119.070 0.207 0.000 2.946 96 H HA 0.680 5.236 4.556 0.000 0.000 0.365 96 H C -1.137 174.223 175.328 0.053 0.000 1.197 96 H CA -0.825 55.288 56.048 0.107 0.000 1.131 96 H CB 1.956 31.750 29.762 0.052 0.000 1.849 96 H HN 0.090 nan 8.280 nan 0.000 0.555 97 N N 0.431 119.177 118.700 0.077 0.000 3.570 97 N HA -0.019 4.722 4.740 0.000 0.000 0.193 97 N C -0.089 175.334 175.510 -0.144 0.000 1.465 97 N CA 0.020 53.028 53.050 -0.071 0.000 0.791 97 N CB 0.808 39.204 38.487 -0.153 0.000 1.677 97 N HN 0.469 nan 8.380 nan 0.000 0.678 98 S N 2.005 117.651 115.700 -0.090 0.000 2.369 98 S HA -0.098 4.372 4.470 0.000 0.000 0.225 98 S C -0.998 173.510 174.600 -0.154 0.000 1.043 98 S CA 1.749 59.885 58.200 -0.106 0.000 1.074 98 S CB -0.512 62.648 63.200 -0.066 0.000 0.962 98 S HN 0.527 nan 8.310 nan 0.000 0.433 99 P HA -0.118 nan 4.420 nan 0.000 0.216 99 P C 1.565 178.753 177.300 -0.185 0.000 1.157 99 P CA 0.881 63.907 63.100 -0.123 0.000 0.880 99 P CB -0.047 31.597 31.700 -0.093 0.000 0.791 100 L N -0.205 120.855 121.223 -0.271 0.000 2.044 100 L HA -0.118 4.222 4.340 0.000 0.000 0.205 100 L C 2.153 178.512 176.870 -0.852 0.000 1.075 100 L CA 1.854 56.446 54.840 -0.414 0.000 0.747 100 L CB -1.089 40.726 42.059 -0.407 0.000 0.903 100 L HN -0.083 nan 8.230 nan 0.000 0.435 101 E N -0.567 119.060 120.200 -0.954 0.000 2.153 101 E HA -0.210 4.140 4.350 0.000 0.000 0.194 101 E C 2.129 178.431 176.600 -0.498 0.000 0.988 101 E CA 1.049 56.807 56.400 -1.069 0.000 0.811 101 E CB -0.040 29.383 29.700 -0.461 0.000 0.746 101 E HN 0.429 nan 8.360 nan 0.000 0.466 102 I N 1.024 121.422 120.570 -0.285 0.000 2.193 102 I HA -0.183 3.988 4.170 0.000 0.000 0.240 102 I C 2.527 178.607 176.117 -0.062 0.000 1.084 102 I CA 1.054 62.285 61.300 -0.115 0.000 1.365 102 I CB -1.299 36.653 38.000 -0.080 0.000 1.064 102 I HN 0.032 nan 8.210 nan 0.000 0.410 103 A N 1.013 123.781 122.820 -0.087 0.000 1.902 103 A HA -0.209 4.111 4.320 0.000 0.000 0.217 103 A C 1.890 179.555 177.584 0.135 0.000 1.181 103 A CA 1.657 53.700 52.037 0.010 0.000 0.623 103 A CB -1.200 17.801 19.000 0.002 0.000 0.818 103 A HN 0.684 nan 8.150 nan 0.000 0.443 104 W N 0.251 121.581 121.300 0.051 0.000 3.204 104 W HA 0.265 4.926 4.660 0.000 0.000 0.249 104 W C 0.687 177.235 176.519 0.049 0.000 1.322 104 W CA 0.785 58.166 57.345 0.060 0.000 1.593 104 W CB -1.480 28.030 29.460 0.083 0.000 1.122 104 W HN 0.100 nan 8.180 nan 0.000 0.710 105 T N 0.574 115.357 114.554 0.381 0.000 3.045 105 T HA 0.027 4.377 4.350 0.000 0.000 0.239 105 T C 1.657 176.447 174.700 0.149 0.000 1.008 105 T CA 0.806 63.061 62.100 0.259 0.000 1.143 105 T CB -0.022 68.969 68.868 0.205 0.000 0.894 105 T HN -0.032 nan 8.240 nan 0.000 0.451 106 I N 1.371 122.010 120.570 0.114 0.000 2.286 106 I HA -0.057 4.113 4.170 0.000 0.000 0.245 106 I C 2.381 178.541 176.117 0.072 0.000 1.104 106 I CA 0.771 62.116 61.300 0.075 0.000 1.397 106 I CB -0.456 37.573 38.000 0.050 0.000 1.072 106 I HN 0.036 nan 8.210 nan 0.000 0.417 107 V N 1.486 121.450 119.914 0.083 0.000 2.255 107 V HA -0.205 3.915 4.120 0.000 0.000 0.247 107 V C -0.164 175.964 176.094 0.056 0.000 1.051 107 V CA 2.226 64.562 62.300 0.061 0.000 1.018 107 V CB -1.892 29.965 31.823 0.055 0.000 0.641 107 V HN 0.295 nan 8.190 nan 0.000 0.445 108 P HA -0.180 nan 4.420 nan 0.000 0.214 108 P C 1.843 179.176 177.300 0.055 0.000 1.163 108 P CA 1.720 64.855 63.100 0.058 0.000 0.889 108 P CB -0.088 31.653 31.700 0.069 0.000 0.790 109 I N -1.289 119.318 120.570 0.063 0.000 2.194 109 I HA -0.235 3.935 4.170 0.000 0.000 0.246 109 I C 2.196 178.345 176.117 0.054 0.000 1.093 109 I CA 1.456 62.790 61.300 0.057 0.000 1.355 109 I CB -0.717 37.317 38.000 0.057 0.000 1.046 109 I HN -0.156 nan 8.210 nan 0.000 0.413 110 V N 0.979 120.924 119.914 0.052 0.000 2.358 110 V HA -0.252 3.868 4.120 0.000 0.000 0.246 110 V C 2.290 178.422 176.094 0.064 0.000 1.047 110 V CA 1.730 64.062 62.300 0.053 0.000 1.035 110 V CB -0.346 31.504 31.823 0.045 0.000 0.658 110 V HN 0.316 nan 8.190 nan 0.000 0.452 111 I N -0.338 120.264 120.570 0.053 0.000 2.163 111 I HA -0.291 3.879 4.170 0.000 0.000 0.243 111 I C 2.329 178.491 176.117 0.075 0.000 1.085 111 I CA 1.716 63.046 61.300 0.051 0.000 1.347 111 I CB -0.352 37.655 38.000 0.012 0.000 1.044 111 I HN 0.253 nan 8.210 nan 0.000 0.408 112 L N -0.272 120.991 121.223 0.066 0.000 2.083 112 L HA -0.183 4.157 4.340 0.000 0.000 0.209 112 L C 2.549 179.477 176.870 0.096 0.000 1.083 112 L CA 0.901 55.787 54.840 0.077 0.000 0.752 112 L CB -0.535 41.560 42.059 0.060 0.000 0.899 112 L HN 0.089 nan 8.230 nan 0.000 0.433 113 V N -0.035 119.929 119.914 0.084 0.000 2.358 113 V HA -0.275 3.845 4.120 0.000 0.000 0.246 113 V C 2.746 178.900 176.094 0.100 0.000 1.047 113 V CA 1.733 64.079 62.300 0.077 0.000 1.035 113 V CB -0.826 31.029 31.823 0.053 0.000 0.658 113 V HN 0.472 nan 8.190 nan 0.000 0.452 114 A N 0.156 123.060 122.820 0.140 0.000 1.865 114 A HA -0.218 4.102 4.320 0.000 0.000 0.217 114 A C 2.188 180.002 177.584 0.383 0.000 1.191 114 A CA 2.162 54.337 52.037 0.230 0.000 0.623 114 A CB -0.623 18.558 19.000 0.301 0.000 0.826 114 A HN 0.478 nan 8.150 nan 0.000 0.444 115 I N -0.261 120.539 120.570 0.383 0.000 2.118 115 I HA -0.282 3.888 4.170 0.000 0.000 0.241 115 I C 2.726 179.045 176.117 0.336 0.000 1.070 115 I CA 1.368 62.934 61.300 0.443 0.000 1.327 115 I CB -0.754 37.395 38.000 0.248 0.000 1.034 115 I HN 0.424 nan 8.210 nan 0.000 0.405 116 G N 0.274 109.199 108.800 0.207 0.000 2.475 116 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 116 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 116 G C 1.790 176.762 174.900 0.119 0.000 1.125 116 G CA 0.883 46.073 45.100 0.151 0.000 0.755 116 G HN 0.532 nan 8.290 nan 0.000 0.565 117 A N -0.191 122.667 122.820 0.064 0.000 2.014 117 A HA 0.272 4.592 4.320 0.000 0.000 0.218 117 A C 2.019 179.505 177.584 -0.163 0.000 1.163 117 A CA 1.001 52.981 52.037 -0.095 0.000 0.652 117 A CB -0.315 18.552 19.000 -0.222 0.000 0.808 117 A HN 0.301 nan 8.150 nan 0.000 0.449 118 F N -1.063 118.947 119.950 0.101 0.000 2.530 118 F HA 0.079 4.606 4.527 0.000 0.000 0.292 118 F C 2.713 178.602 175.800 0.147 0.000 1.109 118 F CA 1.008 59.066 58.000 0.096 0.000 1.450 118 F CB -0.055 38.982 39.000 0.060 0.000 1.114 118 F HN 0.255 nan 8.300 nan 0.000 0.560 119 S N -0.145 115.751 115.700 0.326 0.000 2.421 119 S HA -0.007 4.463 4.470 0.000 0.000 0.224 119 S C 2.072 176.805 174.600 0.221 0.000 1.035 119 S CA 0.595 58.956 58.200 0.267 0.000 0.953 119 S CB -0.274 63.069 63.200 0.239 0.000 0.810 119 S HN 0.286 nan 8.310 nan 0.000 0.497 120 L N 1.559 122.904 121.223 0.202 0.000 2.046 120 L HA 0.010 4.351 4.340 0.000 0.000 0.208 120 L C -0.875 176.183 176.870 0.314 0.000 1.077 120 L CA 1.178 56.171 54.840 0.255 0.000 0.747 120 L CB -1.312 40.875 42.059 0.214 0.000 0.896 120 L HN 0.289 nan 8.230 nan 0.000 0.432 121 P HA -0.136 nan 4.420 nan 0.000 0.215 121 P C 1.909 179.336 177.300 0.211 0.000 1.153 121 P CA 1.150 64.336 63.100 0.143 0.000 0.853 121 P CB 0.035 31.768 31.700 0.055 0.000 0.788 122 V N -0.389 119.643 119.914 0.197 0.000 2.332 122 V HA -0.223 3.898 4.120 0.000 0.000 0.248 122 V C 2.396 178.598 176.094 0.181 0.000 1.055 122 V CA 1.584 63.991 62.300 0.179 0.000 1.038 122 V CB -1.276 30.655 31.823 0.181 0.000 0.651 122 V HN 0.063 nan 8.190 nan 0.000 0.450 123 L N -0.603 120.739 121.223 0.197 0.000 2.046 123 L HA -0.091 4.249 4.340 0.000 0.000 0.208 123 L C 2.154 179.083 176.870 0.098 0.000 1.077 123 L CA 1.962 56.879 54.840 0.128 0.000 0.747 123 L CB -0.728 41.391 42.059 0.100 0.000 0.896 123 L HN 0.225 nan 8.230 nan 0.000 0.432 124 F N -0.006 119.992 119.950 0.081 0.000 2.134 124 F HA -0.199 4.328 4.527 0.000 0.000 0.299 124 F C 2.501 178.366 175.800 0.108 0.000 1.097 124 F CA 1.854 59.900 58.000 0.076 0.000 1.264 124 F CB -0.828 38.202 39.000 0.049 0.000 1.001 124 F HN 0.286 nan 8.300 nan 0.000 0.479 125 N N 0.081 118.962 118.700 0.301 0.000 2.104 125 N HA -0.206 4.534 4.740 0.000 0.000 0.190 125 N C 1.755 177.505 175.510 0.400 0.000 1.024 125 N CA 1.535 54.759 53.050 0.290 0.000 0.853 125 N CB -0.182 38.450 38.487 0.242 0.000 1.008 125 N HN 0.346 nan 8.380 nan 0.000 0.424 126 Q N -0.973 118.986 119.800 0.265 0.000 2.050 126 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 126 Q C 1.392 177.561 176.000 0.282 0.000 0.980 126 Q CA 1.115 57.036 55.803 0.197 0.000 0.840 126 Q CB 0.032 28.809 28.738 0.065 0.000 0.898 126 Q HN 0.480 nan 8.270 nan 0.000 0.424 127 Q N 0.127 120.032 119.800 0.175 0.000 2.408 127 Q HA 0.084 4.425 4.340 0.000 0.000 0.205 127 Q C -0.224 175.842 176.000 0.110 0.000 0.919 127 Q CA 0.380 56.245 55.803 0.103 0.000 0.932 127 Q CB 0.612 29.326 28.738 -0.039 0.000 1.058 127 Q HN 0.370 nan 8.270 nan 0.000 0.517 128 E N 1.058 121.340 120.200 0.136 0.000 2.105 128 E HA 0.226 4.576 4.350 0.000 0.000 0.285 128 E C -0.646 175.929 176.600 -0.043 0.000 1.055 128 E CA -0.271 56.159 56.400 0.051 0.000 0.843 128 E CB 0.775 30.508 29.700 0.056 0.000 1.067 128 E HN 0.094 nan 8.360 nan 0.000 0.398 129 I N 6.303 126.834 120.570 -0.065 0.000 2.396 129 I HA 0.130 4.300 4.170 0.000 0.000 0.289 129 I C -1.768 174.160 176.117 -0.314 0.000 1.056 129 I CA -1.512 59.683 61.300 -0.175 0.000 1.365 129 I CB 0.210 38.193 38.000 -0.028 0.000 1.407 129 I HN 0.366 nan 8.210 nan 0.000 0.509 130 P HA 0.339 nan 4.420 nan 0.000 0.282 130 P C -0.357 176.769 177.300 -0.291 0.000 1.287 130 P CA -0.579 62.249 63.100 -0.454 0.000 0.792 130 P CB 0.334 31.626 31.700 -0.680 0.000 1.163 131 E N -0.447 119.619 120.200 -0.223 0.000 2.376 131 E HA 0.437 4.788 4.350 0.000 0.000 0.266 131 E C 0.235 176.744 176.600 -0.153 0.000 1.009 131 E CA -0.298 56.010 56.400 -0.154 0.000 0.902 131 E CB -0.512 29.117 29.700 -0.119 0.000 0.972 131 E HN 0.667 nan 8.360 nan 0.000 0.439 132 A N 2.887 125.636 122.820 -0.120 0.000 2.450 132 A HA 0.348 4.668 4.320 0.000 0.000 0.255 132 A C 0.503 178.033 177.584 -0.090 0.000 1.096 132 A CA -0.096 51.874 52.037 -0.112 0.000 0.778 132 A CB 0.321 19.266 19.000 -0.091 0.000 1.031 132 A HN 0.754 nan 8.150 nan 0.000 0.494 133 D N 1.025 121.365 120.400 -0.100 0.000 2.162 133 D HA 0.061 4.701 4.640 0.000 0.000 0.205 133 D C 0.191 176.467 176.300 -0.039 0.000 0.964 133 D CA 1.423 55.383 54.000 -0.067 0.000 0.847 133 D CB 0.192 40.944 40.800 -0.080 0.000 0.988 133 D HN 0.273 nan 8.370 nan 0.000 0.480 134 V N 0.563 120.429 119.914 -0.080 0.000 2.656 134 V HA 0.354 4.475 4.120 0.000 0.000 0.307 134 V C -0.259 175.782 176.094 -0.089 0.000 1.051 134 V CA -0.590 61.685 62.300 -0.041 0.000 0.893 134 V CB 2.317 34.083 31.823 -0.094 0.000 0.999 134 V HN -0.136 nan 8.190 nan 0.000 0.426 135 T N 3.834 118.361 114.554 -0.044 0.000 2.812 135 T HA 0.688 5.039 4.350 0.000 0.000 0.282 135 T C -0.690 173.907 174.700 -0.173 0.000 0.990 135 T CA -0.426 61.616 62.100 -0.097 0.000 0.960 135 T CB 1.633 70.471 68.868 -0.050 0.000 0.948 135 T HN 0.386 nan 8.240 nan 0.000 0.438 136 V N 3.481 123.239 119.914 -0.260 0.000 2.638 136 V HA 0.518 4.638 4.120 0.000 0.000 0.306 136 V C -0.169 175.771 176.094 -0.256 0.000 1.052 136 V CA -1.028 61.047 62.300 -0.376 0.000 0.885 136 V CB 2.050 33.572 31.823 -0.501 0.000 0.999 136 V HN 0.737 nan 8.190 nan 0.000 0.424 137 K N 3.562 123.844 120.400 -0.196 0.000 2.240 137 K HA 0.715 5.036 4.320 0.000 0.000 0.271 137 K C -1.375 175.098 176.600 -0.212 0.000 1.018 137 K CA -0.396 55.788 56.287 -0.171 0.000 0.874 137 K CB 1.639 34.081 32.500 -0.096 0.000 1.098 137 K HN 0.520 nan 8.250 nan 0.000 0.458 138 V N 3.667 123.401 119.914 -0.300 0.000 2.417 138 V HA 0.321 4.441 4.120 0.000 0.000 0.291 138 V C -0.447 175.508 176.094 -0.232 0.000 1.024 138 V CA -0.693 61.359 62.300 -0.414 0.000 0.861 138 V CB 1.761 33.126 31.823 -0.763 0.000 0.985 138 V HN 0.822 nan 8.190 nan 0.000 0.436 139 T N 3.496 117.945 114.554 -0.175 0.000 2.792 139 T HA 0.550 4.900 4.350 0.000 0.000 0.280 139 T C 0.385 174.905 174.700 -0.301 0.000 0.990 139 T CA -0.394 61.563 62.100 -0.239 0.000 0.960 139 T CB 1.556 70.215 68.868 -0.348 0.000 0.939 139 T HN 0.913 nan 8.240 nan 0.000 0.439 140 G N 2.332 110.870 108.800 -0.436 0.000 2.339 140 G HA2 0.547 4.507 3.960 0.000 0.000 0.287 140 G HA3 0.547 4.507 3.960 0.000 0.000 0.287 140 G C -1.311 172.809 174.900 -1.299 0.000 1.163 140 G CA -0.190 44.263 45.100 -1.078 0.000 0.872 140 G HN 0.585 nan 8.290 nan 0.000 0.464 141 Y N -0.220 119.248 120.300 -1.386 0.000 2.570 141 Y HA 0.369 4.919 4.550 0.000 0.000 0.345 141 Y C 0.525 175.706 175.900 -1.198 0.000 1.014 141 Y CA -0.969 56.450 58.100 -1.136 0.000 1.063 141 Y CB 1.839 39.451 38.460 -1.413 0.000 1.272 141 Y HN 0.421 nan 8.280 nan 0.000 0.477 142 Q N 2.152 121.516 119.800 -0.725 0.000 2.344 142 Q HA 0.118 4.458 4.340 0.000 0.000 0.253 142 Q C -1.372 174.268 176.000 -0.599 0.000 1.050 142 Q CA 0.139 55.118 55.803 -1.374 0.000 0.912 142 Q CB 0.582 28.163 28.738 -1.928 0.000 1.258 142 Q HN 0.522 nan 8.270 nan 0.000 0.443 143 W N 5.434 126.848 121.300 0.190 0.000 2.492 143 W HA 0.263 4.923 4.660 0.000 0.000 0.287 143 W C -0.934 175.641 176.519 0.093 0.000 1.008 143 W CA -0.639 56.735 57.345 0.049 0.000 1.557 143 W CB 0.511 30.067 29.460 0.160 0.000 1.419 143 W HN 0.611 nan 8.180 nan 0.000 0.408 144 Y N -0.637 119.531 120.300 -0.219 0.000 2.810 144 Y HA 0.564 5.114 4.550 0.000 0.000 0.355 144 Y C -1.953 173.686 175.900 -0.435 0.000 1.211 144 Y CA -2.458 55.454 58.100 -0.313 0.000 1.112 144 Y CB 0.464 38.522 38.460 -0.670 0.000 1.383 144 Y HN 0.057 nan 8.280 nan 0.000 0.458 145 W N 0.902 122.238 121.300 0.060 0.000 2.606 145 W HA 0.746 5.406 4.660 0.001 0.000 0.332 145 W C 0.064 176.588 176.519 0.007 0.000 1.052 145 W CA -1.001 56.317 57.345 -0.045 0.000 1.223 145 W CB 2.475 31.919 29.460 -0.027 0.000 1.383 145 W HN 0.907 nan 8.180 nan 0.000 0.524 146 G N 1.752 110.662 108.800 0.184 0.000 2.379 146 G HA2 0.622 4.582 3.960 0.000 0.000 0.327 146 G HA3 0.622 4.582 3.960 0.000 0.000 0.327 146 G C -2.076 172.655 174.900 -0.282 0.000 1.145 146 G CA -0.476 44.696 45.100 0.120 0.000 0.905 146 G HN 0.407 nan 8.290 nan 0.000 0.466 147 Y N 0.160 120.375 120.300 -0.142 0.000 2.393 147 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 147 Y C 0.331 176.097 175.900 -0.225 0.000 0.988 147 Y CA -0.787 57.135 58.100 -0.296 0.000 1.078 147 Y CB 2.612 40.718 38.460 -0.590 0.000 1.203 147 Y HN 0.543 nan 8.280 nan 0.000 0.453 148 E N 2.279 122.500 120.200 0.035 0.000 2.256 148 E HA 0.356 4.706 4.350 0.000 0.000 0.268 148 E C -2.018 174.680 176.600 0.163 0.000 0.877 148 E CA -0.875 55.604 56.400 0.130 0.000 0.757 148 E CB 1.119 30.860 29.700 0.069 0.000 1.183 148 E HN 0.594 nan 8.360 nan 0.000 0.418 149 Y N 4.863 125.226 120.300 0.106 0.000 2.504 149 Y HA 0.263 4.814 4.550 0.000 0.000 0.339 149 Y C -1.845 174.104 175.900 0.081 0.000 0.974 149 Y CA -2.393 55.781 58.100 0.123 0.000 1.232 149 Y CB 1.211 39.789 38.460 0.198 0.000 1.108 149 Y HN 0.536 nan 8.280 nan 0.000 0.509 150 P HA -0.143 nan 4.420 nan 0.000 0.216 150 P C 0.853 178.215 177.300 0.104 0.000 1.150 150 P CA 1.564 64.725 63.100 0.101 0.000 0.837 150 P CB 0.535 32.265 31.700 0.051 0.000 0.786 151 D N -0.844 119.627 120.400 0.119 0.000 2.264 151 D HA -0.101 4.539 4.640 0.000 0.000 0.208 151 D C 1.438 177.794 176.300 0.094 0.000 0.966 151 D CA 0.974 55.033 54.000 0.098 0.000 0.864 151 D CB -0.185 40.677 40.800 0.104 0.000 0.933 151 D HN 0.284 nan 8.370 nan 0.000 0.499 152 E N 0.137 120.414 120.200 0.128 0.000 2.489 152 E HA 0.040 4.390 4.350 0.000 0.000 0.204 152 E C 0.066 176.698 176.600 0.052 0.000 1.006 152 E CA -0.065 56.374 56.400 0.065 0.000 0.936 152 E CB 0.492 30.217 29.700 0.040 0.000 1.002 152 E HN 0.308 nan 8.360 nan 0.000 0.488 153 E N 0.629 120.885 120.200 0.093 0.000 2.476 153 E HA -0.206 4.145 4.350 0.000 0.000 0.251 153 E C -0.491 176.162 176.600 0.088 0.000 1.130 153 E CA 0.302 56.757 56.400 0.092 0.000 0.736 153 E CB -1.473 28.277 29.700 0.083 0.000 1.298 153 E HN 0.309 nan 8.360 nan 0.000 0.400 154 I N 1.087 121.717 120.570 0.099 0.000 2.377 154 I HA 0.271 4.441 4.170 0.000 0.000 0.293 154 I C 0.364 176.622 176.117 0.235 0.000 0.987 154 I CA -0.435 60.913 61.300 0.079 0.000 1.185 154 I CB 1.675 39.547 38.000 -0.212 0.000 1.341 154 I HN 0.050 nan 8.210 nan 0.000 0.455 155 S N 6.194 122.052 115.700 0.265 0.000 2.540 155 S HA 0.858 5.328 4.470 0.000 0.000 0.275 155 S C -0.841 173.994 174.600 0.392 0.000 1.123 155 S CA -0.703 57.649 58.200 0.254 0.000 0.907 155 S CB 1.894 65.196 63.200 0.170 0.000 1.081 155 S HN 0.562 nan 8.310 nan 0.000 0.476 156 F N -1.169 118.976 119.950 0.325 0.000 2.713 156 F HA 0.903 5.431 4.527 0.000 0.000 0.311 156 F C -1.063 174.971 175.800 0.390 0.000 1.141 156 F CA -1.094 57.104 58.000 0.331 0.000 0.939 156 F CB 0.657 39.873 39.000 0.359 0.000 1.325 156 F HN 0.471 nan 8.300 nan 0.000 0.453 157 E N 0.315 120.840 120.200 0.542 0.000 2.212 157 E HA 0.633 4.983 4.350 0.000 0.000 0.270 157 E C -1.311 175.622 176.600 0.555 0.000 0.956 157 E CA -0.996 55.647 56.400 0.405 0.000 0.825 157 E CB 1.944 31.751 29.700 0.178 0.000 1.167 157 E HN 0.675 nan 8.360 nan 0.000 0.400 158 S N 1.825 117.783 115.700 0.430 0.000 2.756 158 S HA 0.500 4.970 4.470 0.000 0.000 0.303 158 S C -1.772 173.008 174.600 0.299 0.000 1.135 158 S CA -0.557 57.965 58.200 0.536 0.000 1.066 158 S CB -0.030 63.657 63.200 0.811 0.000 1.008 158 S HN 0.396 nan 8.310 nan 0.000 0.482 159 Y N 2.761 123.291 120.300 0.384 0.000 2.446 159 Y HA 0.468 5.019 4.550 0.000 0.000 0.338 159 Y C 0.620 176.683 175.900 0.272 0.000 1.055 159 Y CA -1.021 57.265 58.100 0.310 0.000 1.101 159 Y CB 1.428 40.001 38.460 0.187 0.000 1.221 159 Y HN 0.601 nan 8.280 nan 0.000 0.460 160 M N 3.473 123.309 119.600 0.394 0.000 2.251 160 M HA 0.124 4.604 4.480 0.000 0.000 0.343 160 M C -0.630 175.818 176.300 0.247 0.000 1.245 160 M CA 0.429 55.885 55.300 0.261 0.000 1.061 160 M CB 0.194 32.913 32.600 0.197 0.000 1.723 160 M HN 0.591 nan 8.290 nan 0.000 0.449 161 I N 5.221 125.917 120.570 0.210 0.000 2.494 161 I HA 0.096 4.266 4.170 0.000 0.000 0.289 161 I C 1.141 177.427 176.117 0.281 0.000 1.106 161 I CA 0.884 62.316 61.300 0.221 0.000 1.369 161 I CB -0.066 38.064 38.000 0.216 0.000 1.410 161 I HN 1.082 nan 8.210 nan 0.000 0.523 162 G N 3.773 112.707 108.800 0.223 0.000 2.255 162 G HA2 -0.226 3.734 3.960 0.000 0.000 0.196 162 G HA3 -0.226 3.734 3.960 0.000 0.000 0.196 162 G C 0.282 175.259 174.900 0.130 0.000 0.998 162 G CA -0.010 45.230 45.100 0.233 0.000 0.656 162 G HN 0.678 nan 8.290 nan 0.000 0.490 163 S N 0.795 116.574 115.700 0.131 0.000 2.593 163 S HA 0.540 5.011 4.470 0.000 0.000 0.269 163 S C -0.734 173.896 174.600 0.051 0.000 1.334 163 S CA -0.232 58.029 58.200 0.102 0.000 1.015 163 S CB 1.924 65.259 63.200 0.224 0.000 0.912 163 S HN -0.005 nan 8.310 nan 0.000 0.541 164 P HA -0.161 nan 4.420 nan 0.000 0.216 164 P C 1.625 178.903 177.300 -0.036 0.000 1.154 164 P CA 2.176 65.281 63.100 0.007 0.000 0.865 164 P CB -0.296 31.424 31.700 0.033 0.000 0.789 165 A N -0.638 122.132 122.820 -0.084 0.000 1.978 165 A HA -0.199 4.122 4.320 0.000 0.000 0.220 165 A C 2.071 179.528 177.584 -0.212 0.000 1.170 165 A CA 2.457 54.325 52.037 -0.282 0.000 0.636 165 A CB -1.895 16.622 19.000 -0.806 0.000 0.810 165 A HN 0.380 nan 8.150 nan 0.000 0.448 166 T N -4.960 109.539 114.554 -0.092 0.000 3.107 166 T HA 0.430 4.780 4.350 0.000 0.000 0.249 166 T C 1.272 175.964 174.700 -0.014 0.000 1.096 166 T CA 1.017 63.100 62.100 -0.027 0.000 1.012 166 T CB 0.237 69.136 68.868 0.053 0.000 0.977 166 T HN 1.668 nan 8.240 nan 0.000 0.527 167 G N -0.154 108.629 108.800 -0.027 0.000 2.195 167 G HA2 -0.029 3.931 3.960 0.000 0.000 0.224 167 G HA3 -0.029 3.931 3.960 0.000 0.000 0.224 167 G C 0.457 175.347 174.900 -0.015 0.000 0.990 167 G CA -0.222 44.865 45.100 -0.021 0.000 0.639 167 G HN 0.989 nan 8.290 nan 0.000 0.514 168 G N -0.020 108.777 108.800 -0.006 0.000 2.583 168 G HA2 0.578 4.539 3.960 0.000 0.000 0.280 168 G HA3 0.578 4.539 3.960 0.000 0.000 0.280 168 G C -0.056 174.828 174.900 -0.026 0.000 1.376 168 G CA 0.560 45.653 45.100 -0.013 0.000 1.043 168 G HN 0.743 nan 8.290 nan 0.000 0.538 169 D N -2.057 118.314 120.400 -0.047 0.000 2.992 169 D HA 0.131 4.771 4.640 0.000 0.000 0.372 169 D C 0.218 176.422 176.300 -0.159 0.000 1.374 169 D CA -0.845 53.106 54.000 -0.082 0.000 0.769 169 D CB -0.552 40.210 40.800 -0.063 0.000 1.215 169 D HN 0.229 nan 8.370 nan 0.000 0.473 170 N N 0.837 119.428 118.700 -0.182 0.000 2.829 170 N HA -0.180 4.560 4.740 0.000 0.000 0.250 170 N C -0.615 174.820 175.510 -0.124 0.000 1.090 170 N CA 1.031 53.825 53.050 -0.426 0.000 0.781 170 N CB -1.076 36.662 38.487 -1.249 0.000 1.124 170 N HN 0.761 nan 8.380 nan 0.000 0.559 171 R N -1.580 118.968 120.500 0.080 0.000 2.808 171 R HA 0.660 5.001 4.340 0.000 0.000 0.272 171 R C 0.021 176.138 176.300 -0.304 0.000 0.995 171 R CA -1.058 55.095 56.100 0.088 0.000 0.917 171 R CB 0.894 31.188 30.300 -0.010 0.000 1.217 171 R HN -0.057 nan 8.270 nan 0.000 0.471 172 M N 2.337 121.562 119.600 -0.626 0.000 2.249 172 M HA 0.199 4.679 4.480 0.000 0.000 0.340 172 M C -0.802 175.280 176.300 -0.363 0.000 1.166 172 M CA 0.905 55.726 55.300 -0.798 0.000 1.115 172 M CB 0.566 32.819 32.600 -0.578 0.000 1.606 172 M HN 0.888 nan 8.290 nan 0.000 0.448 173 S N 3.877 119.392 115.700 -0.308 0.000 2.611 173 S HA 0.665 5.136 4.470 0.000 0.000 0.268 173 S C -2.664 171.854 174.600 -0.137 0.000 1.156 173 S CA -0.978 57.119 58.200 -0.172 0.000 0.817 173 S CB 1.043 64.162 63.200 -0.134 0.000 1.122 173 S HN 0.509 nan 8.310 nan 0.000 0.466 174 P HA -0.057 nan 4.420 nan 0.000 0.216 174 P C 0.902 178.168 177.300 -0.057 0.000 1.153 174 P CA 1.540 64.601 63.100 -0.065 0.000 0.858 174 P CB -0.002 31.670 31.700 -0.047 0.000 0.789 175 E N -0.838 119.329 120.200 -0.056 0.000 2.072 175 E HA -0.101 4.249 4.350 0.000 0.000 0.191 175 E C 2.060 178.638 176.600 -0.038 0.000 0.985 175 E CA 0.813 57.190 56.400 -0.038 0.000 0.801 175 E CB -1.295 28.386 29.700 -0.033 0.000 0.750 175 E HN -0.013 nan 8.360 nan 0.000 0.452 176 V N 1.174 121.045 119.914 -0.073 0.000 2.287 176 V HA -0.303 3.817 4.120 0.000 0.000 0.248 176 V C 2.389 178.448 176.094 -0.059 0.000 1.053 176 V CA 2.199 64.451 62.300 -0.079 0.000 1.027 176 V CB -0.456 31.240 31.823 -0.212 0.000 0.646 176 V HN 0.321 nan 8.190 nan 0.000 0.447 177 E N -0.318 119.827 120.200 -0.091 0.000 2.085 177 E HA -0.328 4.022 4.350 0.000 0.000 0.194 177 E C 2.233 178.833 176.600 -0.001 0.000 0.994 177 E CA 1.649 58.020 56.400 -0.049 0.000 0.801 177 E CB -0.100 29.563 29.700 -0.062 0.000 0.743 177 E HN 0.551 nan 8.360 nan 0.000 0.453 178 Q N 0.647 120.444 119.800 -0.005 0.000 2.079 178 Q HA -0.174 4.167 4.340 0.000 0.000 0.200 178 Q C 1.999 178.019 176.000 0.033 0.000 0.974 178 Q CA 1.860 57.669 55.803 0.011 0.000 0.840 178 Q CB -0.083 28.656 28.738 0.001 0.000 0.898 178 Q HN 0.388 nan 8.270 nan 0.000 0.430 179 Q N -0.444 119.380 119.800 0.040 0.000 2.096 179 Q HA -0.169 4.172 4.340 0.000 0.000 0.204 179 Q C 2.157 178.230 176.000 0.121 0.000 0.982 179 Q CA 1.575 57.422 55.803 0.073 0.000 0.850 179 Q CB -0.202 28.583 28.738 0.078 0.000 0.901 179 Q HN 0.387 nan 8.270 nan 0.000 0.422 180 L N 0.086 121.390 121.223 0.136 0.000 2.017 180 L HA -0.219 4.121 4.340 0.000 0.000 0.208 180 L C 2.319 179.301 176.870 0.188 0.000 1.073 180 L CA 1.044 56.016 54.840 0.220 0.000 0.745 180 L CB -0.330 41.840 42.059 0.187 0.000 0.894 180 L HN 0.247 nan 8.230 nan 0.000 0.432 181 I N -0.433 120.198 120.570 0.102 0.000 2.252 181 I HA -0.272 3.899 4.170 0.000 0.000 0.245 181 I C 2.374 178.508 176.117 0.027 0.000 1.102 181 I CA 1.296 62.631 61.300 0.058 0.000 1.385 181 I CB -0.203 37.819 38.000 0.036 0.000 1.064 181 I HN 0.247 nan 8.210 nan 0.000 0.414 182 E N 0.636 120.857 120.200 0.035 0.000 2.204 182 E HA -0.161 4.189 4.350 0.000 0.000 0.195 182 E C 2.016 178.618 176.600 0.002 0.000 0.990 182 E CA 1.100 57.510 56.400 0.018 0.000 0.821 182 E CB -0.105 29.612 29.700 0.028 0.000 0.750 182 E HN 0.501 nan 8.360 nan 0.000 0.477 183 A N -0.228 122.605 122.820 0.022 0.000 2.251 183 A HA 0.292 4.612 4.320 0.000 0.000 0.209 183 A C 1.610 178.998 177.584 -0.328 0.000 1.187 183 A CA 0.762 52.781 52.037 -0.031 0.000 0.823 183 A CB -0.113 18.994 19.000 0.178 0.000 0.846 183 A HN 0.322 nan 8.150 nan 0.000 0.486 184 G N -2.622 106.014 108.800 -0.273 0.000 2.159 184 G HA2 -0.257 3.703 3.960 0.000 0.000 0.227 184 G HA3 -0.257 3.703 3.960 0.000 0.000 0.227 184 G C 0.045 174.707 174.900 -0.396 0.000 0.986 184 G CA 0.406 45.290 45.100 -0.360 0.000 0.651 184 G HN 0.421 nan 8.290 nan 0.000 0.523 185 Y N 0.814 121.159 120.300 0.075 0.000 2.780 185 Y HA 0.814 5.364 4.550 0.000 0.000 0.340 185 Y C 1.059 176.996 175.900 0.061 0.000 1.216 185 Y CA -0.388 57.765 58.100 0.088 0.000 1.245 185 Y CB 0.777 39.309 38.460 0.120 0.000 1.492 185 Y HN 0.608 nan 8.280 nan 0.000 0.660 186 S N -1.353 114.504 115.700 0.262 0.000 2.840 186 S HA 0.427 4.897 4.470 0.000 0.000 0.307 186 S C 0.549 175.220 174.600 0.117 0.000 1.180 186 S CA -0.930 57.355 58.200 0.142 0.000 0.846 186 S CB 1.673 64.933 63.200 0.100 0.000 1.233 186 S HN 0.579 nan 8.310 nan 0.000 0.548 187 R N 0.196 120.739 120.500 0.071 0.000 2.105 187 R HA -0.100 4.241 4.340 0.000 0.000 0.239 187 R C 0.676 177.018 176.300 0.070 0.000 1.135 187 R CA 2.023 58.152 56.100 0.050 0.000 0.967 187 R CB -0.601 29.710 30.300 0.019 0.000 0.861 187 R HN 0.658 nan 8.270 nan 0.000 0.442 188 D N 0.022 120.455 120.400 0.055 0.000 2.350 188 D HA -0.098 4.542 4.640 0.000 0.000 0.216 188 D C 0.807 177.099 176.300 -0.014 0.000 0.968 188 D CA 0.969 54.989 54.000 0.033 0.000 0.894 188 D CB 0.132 40.950 40.800 0.029 0.000 0.909 188 D HN 0.241 nan 8.370 nan 0.000 0.520 189 E N -0.503 119.680 120.200 -0.027 0.000 2.474 189 E HA 0.078 4.428 4.350 0.000 0.000 0.195 189 E C 0.071 176.526 176.600 -0.242 0.000 1.039 189 E CA -0.439 55.819 56.400 -0.237 0.000 0.881 189 E CB -0.091 29.456 29.700 -0.257 0.000 0.970 189 E HN 0.098 nan 8.360 nan 0.000 0.486 190 F N 1.016 120.857 119.950 -0.182 0.000 2.607 190 F HA -0.002 4.525 4.527 0.000 0.000 0.374 190 F C 0.992 176.705 175.800 -0.146 0.000 1.104 190 F CA 0.411 58.331 58.000 -0.133 0.000 1.296 190 F CB 0.207 39.170 39.000 -0.063 0.000 1.085 190 F HN 0.068 nan 8.300 nan 0.000 0.584 191 L N 3.106 123.754 121.223 -0.958 0.000 3.803 191 L HA -0.355 3.986 4.340 0.000 0.000 0.407 191 L C 1.058 177.671 176.870 -0.428 0.000 0.735 191 L CA 0.903 55.319 54.840 -0.708 0.000 2.621 191 L CB -1.566 40.149 42.059 -0.574 0.000 1.075 191 L HN 0.673 nan 8.230 nan 0.000 0.644 192 L N -0.710 120.200 121.223 -0.522 0.000 2.445 192 L HA 0.426 4.766 4.340 0.000 0.000 0.207 192 L C 1.449 177.948 176.870 -0.618 0.000 1.053 192 L CA 0.696 55.121 54.840 -0.691 0.000 0.841 192 L CB 0.072 41.350 42.059 -1.301 0.000 1.074 192 L HN 0.255 nan 8.230 nan 0.000 0.479 193 A N 0.984 123.412 122.820 -0.653 0.000 2.440 193 A HA 0.443 4.764 4.320 0.000 0.000 0.251 193 A C 0.309 177.856 177.584 -0.061 0.000 1.089 193 A CA 0.066 51.841 52.037 -0.436 0.000 0.779 193 A CB -0.109 18.437 19.000 -0.757 0.000 1.022 193 A HN 0.353 nan 8.150 nan 0.000 0.492 194 T N -0.770 113.855 114.554 0.119 0.000 2.949 194 T HA 0.492 4.843 4.350 0.000 0.000 0.287 194 T C 0.602 175.492 174.700 0.316 0.000 1.034 194 T CA -0.009 62.244 62.100 0.256 0.000 1.018 194 T CB 1.435 70.505 68.868 0.336 0.000 1.135 194 T HN 0.613 nan 8.240 nan 0.000 0.532 195 D N 0.402 121.003 120.400 0.335 0.000 2.183 195 D HA -0.021 4.620 4.640 0.000 0.000 0.203 195 D C 0.974 177.451 176.300 0.296 0.000 0.969 195 D CA 1.083 55.267 54.000 0.305 0.000 0.842 195 D CB -0.721 40.247 40.800 0.279 0.000 0.957 195 D HN 0.775 nan 8.370 nan 0.000 0.484 196 T N -2.686 112.073 114.554 0.341 0.000 2.908 196 T HA 0.772 5.122 4.350 0.000 0.000 0.290 196 T C -0.531 174.357 174.700 0.313 0.000 1.034 196 T CA -0.748 61.521 62.100 0.281 0.000 1.010 196 T CB 2.338 71.374 68.868 0.281 0.000 1.068 196 T HN 0.273 nan 8.240 nan 0.000 0.481 197 A N 2.970 125.905 122.820 0.192 0.000 2.354 197 A HA 0.781 5.101 4.320 0.000 0.000 0.321 197 A C -0.169 177.488 177.584 0.121 0.000 1.125 197 A CA -1.165 50.964 52.037 0.155 0.000 0.799 197 A CB 1.464 20.523 19.000 0.099 0.000 1.293 197 A HN 1.081 nan 8.150 nan 0.000 0.452 198 M N 2.679 122.301 119.600 0.037 0.000 2.105 198 M HA 0.481 4.961 4.480 0.000 0.000 0.350 198 M C -1.583 174.733 176.300 0.026 0.000 1.308 198 M CA -0.219 55.123 55.300 0.070 0.000 1.108 198 M CB 0.165 32.678 32.600 -0.145 0.000 1.622 198 M HN 0.370 nan 8.290 nan 0.000 0.468 199 V N 6.665 126.481 119.914 -0.163 0.000 2.435 199 V HA 0.662 4.782 4.120 0.000 0.000 0.290 199 V C -0.270 175.793 176.094 -0.051 0.000 1.030 199 V CA -0.605 61.456 62.300 -0.399 0.000 0.881 199 V CB 1.377 32.375 31.823 -1.374 0.000 0.983 199 V HN 0.754 nan 8.190 nan 0.000 0.445 200 V N 3.138 123.015 119.914 -0.062 0.000 3.049 200 V HA 0.787 4.907 4.120 0.000 0.000 0.309 200 V C -2.903 172.997 176.094 -0.324 0.000 1.148 200 V CA -2.539 59.605 62.300 -0.260 0.000 0.990 200 V CB 2.530 34.313 31.823 -0.066 0.000 1.039 200 V HN 0.652 nan 8.190 nan 0.000 0.430 201 P HA 0.259 nan 4.420 nan 0.000 0.284 201 P C -0.029 177.193 177.300 -0.131 0.000 1.253 201 P CA -0.048 62.900 63.100 -0.254 0.000 0.800 201 P CB 1.752 33.292 31.700 -0.266 0.000 0.961 202 V N 4.120 124.012 119.914 -0.038 0.000 2.872 202 V HA -0.040 4.080 4.120 0.000 0.000 0.307 202 V C 1.026 177.098 176.094 -0.036 0.000 1.072 202 V CA 0.680 62.971 62.300 -0.015 0.000 1.148 202 V CB -0.909 30.932 31.823 0.029 0.000 0.954 202 V HN 0.754 nan 8.190 nan 0.000 0.490 203 N N 2.389 121.065 118.700 -0.041 0.000 2.741 203 N HA -0.137 4.603 4.740 0.000 0.000 0.251 203 N C -0.480 174.996 175.510 -0.057 0.000 1.112 203 N CA 1.069 54.096 53.050 -0.038 0.000 0.750 203 N CB -0.614 37.863 38.487 -0.016 0.000 1.119 203 N HN 0.664 nan 8.380 nan 0.000 0.561 204 K N 0.403 120.744 120.400 -0.097 0.000 2.259 204 K HA 0.383 4.704 4.320 0.000 0.000 0.249 204 K C 0.005 176.505 176.600 -0.167 0.000 0.942 204 K CA -0.401 55.813 56.287 -0.120 0.000 0.816 204 K CB 1.321 33.737 32.500 -0.141 0.000 1.155 204 K HN -0.140 nan 8.250 nan 0.000 0.428 205 T N 1.699 116.165 114.554 -0.146 0.000 2.751 205 T HA 0.159 4.509 4.350 0.000 0.000 0.290 205 T C 0.198 174.744 174.700 -0.257 0.000 0.919 205 T CA -0.320 61.687 62.100 -0.156 0.000 1.136 205 T CB 0.090 68.868 68.868 -0.149 0.000 0.875 205 T HN 0.120 nan 8.240 nan 0.000 0.532 206 V N 5.137 124.769 119.914 -0.470 0.000 2.394 206 V HA 0.343 4.463 4.120 0.000 0.000 0.282 206 V C 0.201 176.047 176.094 -0.413 0.000 1.031 206 V CA -0.725 61.215 62.300 -0.599 0.000 0.881 206 V CB 1.584 32.714 31.823 -1.156 0.000 0.982 206 V HN 0.620 nan 8.190 nan 0.000 0.451 207 V N 5.914 125.686 119.914 -0.237 0.000 2.370 207 V HA 0.432 4.552 4.120 0.000 0.000 0.283 207 V C -0.125 175.880 176.094 -0.148 0.000 1.023 207 V CA -0.522 61.707 62.300 -0.118 0.000 0.857 207 V CB 1.878 33.658 31.823 -0.072 0.000 0.985 207 V HN 0.618 nan 8.190 nan 0.000 0.443 208 V N 5.534 125.377 119.914 -0.119 0.000 2.398 208 V HA 0.397 4.517 4.120 0.000 0.000 0.286 208 V C -0.111 175.882 176.094 -0.168 0.000 1.026 208 V CA -0.646 61.532 62.300 -0.204 0.000 0.868 208 V CB 1.593 33.222 31.823 -0.323 0.000 0.982 208 V HN 0.912 nan 8.190 nan 0.000 0.443 209 Q N 3.451 123.140 119.800 -0.185 0.000 2.303 209 Q HA 0.608 4.949 4.340 0.000 0.000 0.257 209 Q C -1.083 174.810 176.000 -0.179 0.000 0.941 209 Q CA -0.488 55.231 55.803 -0.139 0.000 0.931 209 Q CB 2.246 30.921 28.738 -0.106 0.000 1.215 209 Q HN 0.594 nan 8.270 nan 0.000 0.437 210 V N 2.200 122.036 119.914 -0.131 0.000 2.448 210 V HA 0.586 4.706 4.120 0.000 0.000 0.295 210 V C -0.085 175.978 176.094 -0.052 0.000 1.025 210 V CA -0.494 61.737 62.300 -0.115 0.000 0.859 210 V CB 1.743 33.531 31.823 -0.058 0.000 0.988 210 V HN 0.787 nan 8.190 nan 0.000 0.431 211 T N 2.809 117.328 114.554 -0.057 0.000 2.864 211 T HA 0.759 5.110 4.350 0.000 0.000 0.299 211 T C -0.203 174.448 174.700 -0.083 0.000 1.166 211 T CA 0.013 62.077 62.100 -0.059 0.000 1.007 211 T CB 1.960 70.776 68.868 -0.086 0.000 1.219 211 T HN 0.983 nan 8.240 nan 0.000 0.506 212 G N 0.119 108.861 108.800 -0.096 0.000 2.400 212 G HA2 0.608 4.568 3.960 0.000 0.000 0.333 212 G HA3 0.608 4.568 3.960 0.000 0.000 0.333 212 G C 0.623 175.374 174.900 -0.249 0.000 1.143 212 G CA -0.065 44.950 45.100 -0.142 0.000 0.914 212 G HN 0.905 nan 8.290 nan 0.000 0.480 213 A N 0.586 123.159 122.820 -0.412 0.000 2.115 213 A HA 0.290 4.611 4.320 0.000 0.000 0.211 213 A C 1.426 178.887 177.584 -0.205 0.000 1.169 213 A CA 1.747 53.546 52.037 -0.396 0.000 0.787 213 A CB 0.150 18.691 19.000 -0.766 0.000 0.858 213 A HN 0.617 nan 8.150 nan 0.000 0.474 214 D N -1.856 118.437 120.400 -0.179 0.000 2.846 214 D HA 0.233 4.873 4.640 0.000 0.000 0.200 214 D C 0.538 176.752 176.300 -0.143 0.000 1.421 214 D CA 0.856 54.775 54.000 -0.135 0.000 1.400 214 D CB -0.292 40.422 40.800 -0.143 0.000 1.461 214 D HN 0.485 nan 8.370 nan 0.000 0.352 215 V N -1.092 118.703 119.914 -0.200 0.000 3.204 215 V HA 0.597 4.718 4.120 0.000 0.000 0.316 215 V C -0.064 175.838 176.094 -0.319 0.000 1.160 215 V CA -1.378 60.766 62.300 -0.260 0.000 1.044 215 V CB 1.640 33.277 31.823 -0.311 0.000 1.136 215 V HN 0.146 nan 8.190 nan 0.000 0.455 216 I N 2.474 122.869 120.570 -0.293 0.000 2.471 216 I HA 0.360 4.530 4.170 0.000 0.000 0.286 216 I C 0.366 176.253 176.117 -0.383 0.000 1.079 216 I CA 0.029 61.198 61.300 -0.219 0.000 1.398 216 I CB -0.042 37.889 38.000 -0.115 0.000 1.403 216 I HN 0.680 nan 8.210 nan 0.000 0.530 217 H N 3.584 122.633 119.070 -0.036 0.000 2.858 217 H HA 0.541 5.097 4.556 0.000 0.000 0.318 217 H C -0.780 174.688 175.328 0.233 0.000 1.419 217 H CA -0.842 55.233 56.048 0.045 0.000 1.373 217 H CB 2.185 31.834 29.762 -0.188 0.000 1.915 217 H HN 0.425 nan 8.280 nan 0.000 0.704 218 S N 0.057 116.093 115.700 0.559 0.000 2.619 218 S HA 0.209 4.679 4.470 0.000 0.000 0.280 218 S C -1.806 173.102 174.600 0.513 0.000 1.150 218 S CA -0.677 57.801 58.200 0.464 0.000 0.978 218 S CB 0.689 64.047 63.200 0.263 0.000 1.041 218 S HN 0.485 nan 8.310 nan 0.000 0.485 219 W N 4.027 125.408 121.300 0.135 0.000 2.361 219 W HA 0.640 5.300 4.660 0.000 0.000 0.309 219 W C -0.058 176.384 176.519 -0.128 0.000 1.122 219 W CA 0.097 57.296 57.345 -0.244 0.000 1.208 219 W CB 1.499 30.690 29.460 -0.448 0.000 1.246 219 W HN 0.597 nan 8.180 nan 0.000 0.490 220 T N 4.232 118.407 114.554 -0.632 0.000 2.932 220 T HA 0.584 4.934 4.350 0.000 0.000 0.318 220 T C -2.066 172.194 174.700 -0.734 0.000 1.265 220 T CA -0.614 61.211 62.100 -0.459 0.000 1.036 220 T CB 1.011 69.766 68.868 -0.188 0.000 1.209 220 T HN 0.120 nan 8.240 nan 0.000 0.484 221 V N 6.589 126.173 119.914 -0.550 0.000 2.445 221 V HA 0.333 4.453 4.120 0.000 0.000 0.283 221 V C -1.894 173.959 176.094 -0.403 0.000 1.014 221 V CA -1.536 60.407 62.300 -0.595 0.000 0.852 221 V CB 1.524 32.803 31.823 -0.906 0.000 1.021 221 V HN 0.669 nan 8.190 nan 0.000 0.435 222 P HA -0.212 nan 4.420 nan 0.000 0.216 222 P C 1.629 178.854 177.300 -0.125 0.000 1.154 222 P CA 2.022 65.048 63.100 -0.123 0.000 0.865 222 P CB 0.330 32.001 31.700 -0.048 0.000 0.789 223 A N -1.770 120.907 122.820 -0.238 0.000 2.070 223 A HA -0.154 4.167 4.320 0.000 0.000 0.220 223 A C 1.503 178.974 177.584 -0.187 0.000 1.159 223 A CA 1.355 53.272 52.037 -0.201 0.000 0.656 223 A CB -1.402 17.503 19.000 -0.159 0.000 0.800 223 A HN 0.109 nan 8.150 nan 0.000 0.453 224 F N -1.082 118.659 119.950 -0.349 0.000 2.746 224 F HA 0.345 4.872 4.527 0.000 0.000 0.297 224 F C 1.847 177.472 175.800 -0.291 0.000 1.113 224 F CA -0.355 57.399 58.000 -0.409 0.000 1.367 224 F CB -0.841 37.769 39.000 -0.649 0.000 1.111 224 F HN 0.319 nan 8.300 nan 0.000 0.590 225 G N 1.458 110.221 108.800 -0.062 0.000 2.221 225 G HA2 -0.128 3.832 3.960 0.000 0.000 0.265 225 G HA3 -0.128 3.832 3.960 0.000 0.000 0.265 225 G C -0.076 174.784 174.900 -0.067 0.000 1.041 225 G CA 0.304 45.359 45.100 -0.074 0.000 0.807 225 G HN 0.559 nan 8.290 nan 0.000 0.502 226 V N -3.576 116.313 119.914 -0.042 0.000 2.769 226 V HA 0.993 5.113 4.120 0.000 0.000 0.312 226 V C -0.256 175.852 176.094 0.024 0.000 1.061 226 V CA -0.955 61.351 62.300 0.011 0.000 0.931 226 V CB 2.244 34.136 31.823 0.115 0.000 1.010 226 V HN 0.688 nan 8.190 nan 0.000 0.433 227 K N 2.421 122.863 120.400 0.070 0.000 2.570 227 K HA 0.612 4.932 4.320 0.000 0.000 0.256 227 K C -1.862 174.810 176.600 0.119 0.000 0.939 227 K CA -0.462 55.877 56.287 0.086 0.000 0.833 227 K CB 2.277 34.805 32.500 0.047 0.000 1.318 227 K HN 0.920 nan 8.250 nan 0.000 0.433 228 Q N 2.601 122.502 119.800 0.167 0.000 2.281 228 Q HA 0.296 4.636 4.340 0.000 0.000 0.263 228 Q C -1.821 174.283 176.000 0.173 0.000 0.989 228 Q CA -0.496 55.395 55.803 0.146 0.000 0.852 228 Q CB 1.723 30.543 28.738 0.137 0.000 1.337 228 Q HN 0.611 nan 8.270 nan 0.000 0.418 229 D N 1.870 122.348 120.400 0.130 0.000 2.414 229 D HA 0.393 5.033 4.640 0.000 0.000 0.242 229 D C -0.564 175.820 176.300 0.141 0.000 1.129 229 D CA 0.375 54.459 54.000 0.138 0.000 0.885 229 D CB 1.031 41.880 40.800 0.081 0.000 1.198 229 D HN 0.545 nan 8.370 nan 0.000 0.437 230 A N 2.440 125.371 122.820 0.185 0.000 2.690 230 A HA 0.423 4.743 4.320 0.000 0.000 0.342 230 A C -0.408 177.214 177.584 0.062 0.000 1.410 230 A CA -0.664 51.468 52.037 0.157 0.000 0.958 230 A CB 0.111 19.297 19.000 0.310 0.000 1.153 230 A HN 0.313 nan 8.150 nan 0.000 0.497 231 V N 4.135 124.060 119.914 0.019 0.000 2.383 231 V HA 0.256 4.376 4.120 0.000 0.000 0.275 231 V C -2.235 173.834 176.094 -0.041 0.000 1.036 231 V CA -1.784 60.506 62.300 -0.016 0.000 0.889 231 V CB 1.264 33.081 31.823 -0.011 0.000 0.985 231 V HN 0.628 nan 8.190 nan 0.000 0.459 232 P HA 0.166 nan 4.420 nan 0.000 0.262 232 P C 1.021 178.289 177.300 -0.053 0.000 1.182 232 P CA 1.416 64.472 63.100 -0.072 0.000 0.761 232 P CB 0.548 32.200 31.700 -0.079 0.000 0.795 233 G N 2.168 110.938 108.800 -0.052 0.000 2.199 233 G HA2 -0.263 3.698 3.960 0.000 0.000 0.254 233 G HA3 -0.263 3.698 3.960 0.000 0.000 0.254 233 G C 0.220 175.101 174.900 -0.032 0.000 0.982 233 G CA -0.234 44.844 45.100 -0.038 0.000 0.632 233 G HN 0.582 nan 8.290 nan 0.000 0.529 234 R N -0.949 119.531 120.500 -0.033 0.000 2.750 234 R HA 0.733 5.073 4.340 0.000 0.000 0.281 234 R C -1.264 175.018 176.300 -0.030 0.000 0.972 234 R CA -0.924 55.160 56.100 -0.026 0.000 0.912 234 R CB 1.843 32.132 30.300 -0.018 0.000 1.187 234 R HN 0.140 nan 8.270 nan 0.000 0.464 235 L N 2.083 123.289 121.223 -0.027 0.000 2.316 235 L HA 0.634 4.974 4.340 0.000 0.000 0.280 235 L C -1.063 175.793 176.870 -0.023 0.000 1.006 235 L CA -0.084 54.737 54.840 -0.032 0.000 0.836 235 L CB 1.583 43.620 42.059 -0.036 0.000 1.221 235 L HN 0.802 nan 8.230 nan 0.000 0.418 236 A N 4.582 127.391 122.820 -0.020 0.000 2.337 236 A HA 0.829 5.149 4.320 0.000 0.000 0.331 236 A C -0.858 176.719 177.584 -0.011 0.000 1.137 236 A CA -0.583 51.451 52.037 -0.006 0.000 0.807 236 A CB 1.168 20.175 19.000 0.012 0.000 1.250 236 A HN 0.686 nan 8.150 nan 0.000 0.468 237 Q N -0.374 119.429 119.800 0.005 0.000 2.301 237 Q HA 0.666 5.006 4.340 0.000 0.000 0.267 237 Q C -1.313 174.721 176.000 0.057 0.000 1.035 237 Q CA -0.819 54.992 55.803 0.013 0.000 0.856 237 Q CB 2.365 31.112 28.738 0.014 0.000 1.337 237 Q HN 0.728 nan 8.270 nan 0.000 0.450 238 L N -1.952 119.318 121.223 0.077 0.000 2.479 238 L HA 0.755 5.095 4.340 0.000 0.000 0.255 238 L C -1.641 175.350 176.870 0.202 0.000 1.026 238 L CA -0.806 54.115 54.840 0.135 0.000 0.842 238 L CB 1.486 43.620 42.059 0.125 0.000 1.444 238 L HN 0.768 nan 8.230 nan 0.000 0.409 239 W N 1.414 122.737 121.300 0.038 0.000 3.031 239 W HA 0.826 5.486 4.660 0.000 0.000 0.337 239 W C -2.282 174.286 176.519 0.082 0.000 1.187 239 W CA -1.276 56.046 57.345 -0.038 0.000 1.166 239 W CB 1.189 30.590 29.460 -0.099 0.000 1.437 239 W HN 0.790 nan 8.180 nan 0.000 0.551 240 F N 0.364 120.255 119.950 -0.098 0.000 2.645 240 F HA 0.755 5.282 4.527 0.000 0.000 0.310 240 F C -1.320 174.412 175.800 -0.114 0.000 1.102 240 F CA -1.770 55.992 58.000 -0.398 0.000 0.952 240 F CB 1.832 40.526 39.000 -0.511 0.000 1.326 240 F HN 0.512 nan 8.300 nan 0.000 0.456 241 R N 2.355 122.857 120.500 0.003 0.000 2.435 241 R HA 0.781 5.121 4.340 0.000 0.000 0.308 241 R C -1.175 175.074 176.300 -0.086 0.000 0.975 241 R CA -0.713 55.368 56.100 -0.031 0.000 0.867 241 R CB 1.417 31.779 30.300 0.103 0.000 1.171 241 R HN 1.118 nan 8.270 nan 0.000 0.470 242 A N 3.436 126.170 122.820 -0.143 0.000 2.450 242 A HA 0.148 4.468 4.320 0.000 0.000 0.255 242 A C 0.236 177.763 177.584 -0.095 0.000 1.096 242 A CA -0.191 51.701 52.037 -0.242 0.000 0.778 242 A CB 0.440 19.257 19.000 -0.304 0.000 1.031 242 A HN 0.986 nan 8.150 nan 0.000 0.494 243 E N 0.563 120.726 120.200 -0.062 0.000 2.481 243 E HA 0.070 4.420 4.350 0.000 0.000 0.198 243 E C 0.177 176.798 176.600 0.035 0.000 1.027 243 E CA 0.184 56.578 56.400 -0.010 0.000 0.900 243 E CB 0.263 29.957 29.700 -0.010 0.000 0.993 243 E HN 0.774 nan 8.360 nan 0.000 0.482 244 R N -0.116 120.430 120.500 0.078 0.000 2.692 244 R HA 0.395 4.735 4.340 0.000 0.000 0.269 244 R C -1.087 175.352 176.300 0.231 0.000 1.030 244 R CA -0.868 55.314 56.100 0.137 0.000 0.882 244 R CB 1.004 31.393 30.300 0.149 0.000 1.250 244 R HN -0.179 nan 8.270 nan 0.000 0.465 245 E N 0.110 120.420 120.200 0.182 0.000 2.343 245 E HA 0.544 4.895 4.350 0.000 0.000 0.269 245 E C 0.062 176.763 176.600 0.170 0.000 1.047 245 E CA 0.051 56.561 56.400 0.183 0.000 0.874 245 E CB 1.491 31.247 29.700 0.095 0.000 1.033 245 E HN 0.787 nan 8.360 nan 0.000 0.409 246 G N 1.217 110.082 108.800 0.108 0.000 2.343 246 G HA2 0.185 4.145 3.960 0.000 0.000 0.289 246 G HA3 0.185 4.145 3.960 0.000 0.000 0.289 246 G C -1.498 173.118 174.900 -0.474 0.000 1.295 246 G CA -1.050 43.900 45.100 -0.251 0.000 0.869 246 G HN 0.384 nan 8.290 nan 0.000 0.522 247 I N 0.259 120.352 120.570 -0.794 0.000 2.377 247 I HA 0.640 4.811 4.170 0.000 0.000 0.293 247 I C -1.004 174.323 176.117 -1.317 0.000 0.987 247 I CA -0.601 60.234 61.300 -0.775 0.000 1.185 247 I CB 1.493 39.196 38.000 -0.494 0.000 1.341 247 I HN 0.298 nan 8.210 nan 0.000 0.455 248 F N 5.445 125.019 119.950 -0.628 0.000 2.561 248 F HA 0.548 5.075 4.527 0.000 0.000 0.313 248 F C -0.632 174.732 175.800 -0.727 0.000 1.126 248 F CA -0.600 57.001 58.000 -0.664 0.000 0.918 248 F CB 1.377 39.930 39.000 -0.745 0.000 1.199 248 F HN 0.107 nan 8.300 nan 0.000 0.444 249 F N 0.940 120.788 119.950 -0.170 0.000 2.492 249 F HA 0.854 5.381 4.527 0.000 0.000 0.327 249 F C 0.572 176.201 175.800 -0.284 0.000 1.079 249 F CA -1.130 56.744 58.000 -0.210 0.000 0.967 249 F CB 2.026 40.919 39.000 -0.178 0.000 1.169 249 F HN 0.559 nan 8.300 nan 0.000 0.472 250 G N 0.572 109.304 108.800 -0.112 0.000 2.733 250 G HA2 0.694 4.655 3.960 0.000 0.000 0.288 250 G HA3 0.694 4.655 3.960 0.000 0.000 0.288 250 G C -1.928 172.875 174.900 -0.161 0.000 1.373 250 G CA -0.766 44.192 45.100 -0.236 0.000 0.895 250 G HN 0.484 nan 8.290 nan 0.000 0.479 251 Q N -0.969 118.746 119.800 -0.142 0.000 2.389 251 Q HA 0.371 4.712 4.340 0.000 0.000 0.277 251 Q C -0.800 175.216 176.000 0.027 0.000 1.082 251 Q CA -0.750 55.020 55.803 -0.055 0.000 0.810 251 Q CB 2.891 31.566 28.738 -0.105 0.000 1.374 251 Q HN 0.683 nan 8.270 nan 0.000 0.422 252 C N 1.342 120.755 119.300 0.189 0.000 2.538 252 C HA 0.078 4.538 4.460 0.000 0.000 0.408 252 C C 0.749 175.893 174.990 0.256 0.000 1.421 252 C CA 0.543 59.786 59.018 0.376 0.000 1.642 252 C CB -0.661 27.364 27.740 0.475 0.000 2.553 252 C HN 0.808 nan 8.230 nan 0.000 0.604 253 S N 2.990 118.888 115.700 0.330 0.000 2.843 253 S HA 0.251 4.721 4.470 0.000 0.000 0.249 253 S C -0.557 174.200 174.600 0.261 0.000 1.047 253 S CA -0.138 58.218 58.200 0.259 0.000 1.042 253 S CB -0.065 63.215 63.200 0.132 0.000 0.936 253 S HN 0.866 nan 8.310 nan 0.000 0.531 254 E N 1.623 122.004 120.200 0.301 0.000 2.278 254 E HA 0.428 4.778 4.350 0.000 0.000 0.272 254 E C -1.016 175.428 176.600 -0.258 0.000 0.890 254 E CA -0.742 55.689 56.400 0.052 0.000 0.770 254 E CB 0.958 30.674 29.700 0.028 0.000 1.212 254 E HN 0.110 nan 8.360 nan 0.000 0.415 255 L N 5.437 126.319 121.223 -0.568 0.000 2.628 255 L HA 0.103 4.443 4.340 0.000 0.000 0.274 255 L C 0.290 176.897 176.870 -0.438 0.000 1.209 255 L CA 0.651 54.936 54.840 -0.926 0.000 0.930 255 L CB -0.067 41.709 42.059 -0.472 0.000 1.183 255 L HN 0.829 nan 8.230 nan 0.000 0.492 256 C N 2.880 122.006 119.300 -0.289 0.000 3.240 256 C HA 0.869 5.329 4.460 0.000 0.000 0.271 256 C C 0.789 175.944 174.990 0.276 0.000 1.534 256 C CA -0.139 58.821 59.018 -0.098 0.000 1.796 256 C CB -1.176 26.436 27.740 -0.213 0.000 2.892 256 C HN 1.412 nan 8.230 nan 0.000 0.566 257 G N 1.330 110.269 108.800 0.233 0.000 2.384 257 G HA2 -0.106 3.855 3.960 0.000 0.000 0.204 257 G HA3 -0.106 3.855 3.960 0.000 0.000 0.204 257 G C 0.250 175.218 174.900 0.114 0.000 1.237 257 G CA -0.094 45.199 45.100 0.321 0.000 1.060 257 G HN 0.578 nan 8.290 nan 0.000 0.514 258 I N 0.283 120.783 120.570 -0.115 0.000 2.335 258 I HA -0.038 4.132 4.170 0.000 0.000 0.251 258 I C 1.806 177.634 176.117 -0.482 0.000 1.129 258 I CA 2.273 63.371 61.300 -0.338 0.000 1.402 258 I CB 0.011 37.798 38.000 -0.355 0.000 1.069 258 I HN 0.324 nan 8.210 nan 0.000 0.424 259 S N -0.994 114.070 115.700 -1.061 0.000 2.588 259 S HA 0.061 4.531 4.470 0.000 0.000 0.245 259 S C 0.986 175.459 174.600 -0.211 0.000 1.021 259 S CA -0.388 57.459 58.200 -0.589 0.000 1.006 259 S CB -0.208 62.636 63.200 -0.592 0.000 0.830 259 S HN 0.518 nan 8.310 nan 0.000 0.468 260 H N 2.948 121.921 119.070 -0.162 0.000 2.357 260 H HA -0.115 4.441 4.556 0.000 0.000 0.296 260 H C 1.904 177.180 175.328 -0.087 0.000 1.108 260 H CA 2.071 58.139 56.048 0.034 0.000 1.273 260 H CB -0.263 29.505 29.762 0.010 0.000 1.367 260 H HN 0.428 nan 8.280 nan 0.000 0.498 261 A N -0.863 121.671 122.820 -0.476 0.000 2.239 261 A HA -0.038 4.283 4.320 0.000 0.000 0.209 261 A C 0.296 177.484 177.584 -0.660 0.000 1.171 261 A CA 0.739 52.332 52.037 -0.740 0.000 0.768 261 A CB -0.407 18.010 19.000 -0.972 0.000 0.790 261 A HN 0.524 nan 8.150 nan 0.000 0.478 262 Y N -0.771 119.486 120.300 -0.072 0.000 2.666 262 Y HA 0.395 4.946 4.550 0.000 0.000 0.264 262 Y C 0.208 176.161 175.900 0.089 0.000 1.054 262 Y CA -0.850 57.228 58.100 -0.036 0.000 1.121 262 Y CB -0.218 38.216 38.460 -0.043 0.000 1.190 262 Y HN 0.376 nan 8.280 nan 0.000 0.587 263 M N -0.226 119.512 119.600 0.231 0.000 2.850 263 M HA 0.545 5.025 4.480 0.000 0.000 0.288 263 M C -3.393 173.157 176.300 0.418 0.000 1.450 263 M CA -1.543 53.941 55.300 0.307 0.000 0.555 263 M CB 1.463 34.198 32.600 0.226 0.000 1.507 263 M HN -0.234 nan 8.290 nan 0.000 0.415 264 P HA 0.573 nan 4.420 nan 0.000 0.293 264 P C -0.749 176.718 177.300 0.279 0.000 1.304 264 P CA -0.256 62.975 63.100 0.219 0.000 0.767 264 P CB 1.378 33.104 31.700 0.044 0.000 1.247 265 I N -0.738 119.880 120.570 0.080 0.000 2.466 265 I HA 0.315 4.486 4.170 0.000 0.000 0.289 265 I C -0.307 175.868 176.117 0.096 0.000 1.026 265 I CA -0.161 61.136 61.300 -0.005 0.000 1.078 265 I CB 2.072 39.775 38.000 -0.495 0.000 1.249 265 I HN 0.097 nan 8.210 nan 0.000 0.429 266 T N 5.367 120.020 114.554 0.165 0.000 2.786 266 T HA 0.543 4.893 4.350 0.000 0.000 0.283 266 T C -0.481 174.246 174.700 0.045 0.000 0.992 266 T CA -0.516 61.653 62.100 0.114 0.000 0.954 266 T CB 1.652 70.653 68.868 0.222 0.000 0.934 266 T HN 0.145 nan 8.240 nan 0.000 0.440 267 V N 4.321 124.224 119.914 -0.020 0.000 2.448 267 V HA 0.434 4.555 4.120 0.000 0.000 0.295 267 V C -0.055 176.112 176.094 0.122 0.000 1.025 267 V CA -0.896 61.468 62.300 0.107 0.000 0.859 267 V CB 1.665 33.622 31.823 0.224 0.000 0.988 267 V HN 0.718 nan 8.190 nan 0.000 0.431 268 K N 3.739 124.192 120.400 0.088 0.000 2.293 268 K HA 0.607 4.927 4.320 0.000 0.000 0.267 268 K C -1.054 175.619 176.600 0.122 0.000 1.010 268 K CA -0.534 55.788 56.287 0.060 0.000 0.875 268 K CB 2.045 34.518 32.500 -0.045 0.000 1.106 268 K HN 0.454 nan 8.250 nan 0.000 0.450 269 V N 4.807 124.866 119.914 0.241 0.000 2.383 269 V HA 0.268 4.388 4.120 0.000 0.000 0.275 269 V C 0.184 176.356 176.094 0.129 0.000 1.036 269 V CA -0.659 61.771 62.300 0.217 0.000 0.889 269 V CB 1.015 33.052 31.823 0.357 0.000 0.985 269 V HN 0.573 nan 8.190 nan 0.000 0.459 270 V N 2.135 122.094 119.914 0.075 0.000 3.164 270 V HA 0.827 4.948 4.120 0.000 0.000 0.313 270 V C 0.230 176.372 176.094 0.079 0.000 1.188 270 V CA -0.711 61.632 62.300 0.073 0.000 1.058 270 V CB 1.927 33.794 31.823 0.074 0.000 1.110 270 V HN 0.824 nan 8.190 nan 0.000 0.453 271 S N -0.730 115.021 115.700 0.085 0.000 2.584 271 S HA 0.184 4.654 4.470 0.000 0.000 0.270 271 S C 0.845 175.519 174.600 0.123 0.000 1.346 271 S CA 0.634 58.885 58.200 0.084 0.000 1.018 271 S CB 0.449 63.694 63.200 0.074 0.000 0.899 271 S HN 0.884 nan 8.310 nan 0.000 0.542 272 E N 0.863 121.128 120.200 0.109 0.000 2.114 272 E HA -0.223 4.127 4.350 0.000 0.000 0.199 272 E C 1.995 178.705 176.600 0.183 0.000 1.008 272 E CA 1.805 58.296 56.400 0.152 0.000 0.810 272 E CB -0.097 29.665 29.700 0.103 0.000 0.739 272 E HN 0.791 nan 8.360 nan 0.000 0.456 273 E N -0.172 120.105 120.200 0.127 0.000 2.031 273 E HA -0.187 4.163 4.350 0.000 0.000 0.193 273 E C 2.100 178.775 176.600 0.126 0.000 0.994 273 E CA 0.847 57.311 56.400 0.107 0.000 0.800 273 E CB -0.122 29.625 29.700 0.077 0.000 0.752 273 E HN 0.221 nan 8.360 nan 0.000 0.447 274 A N 0.747 123.647 122.820 0.134 0.000 1.940 274 A HA -0.233 4.087 4.320 0.000 0.000 0.219 274 A C 2.031 179.749 177.584 0.224 0.000 1.176 274 A CA 1.566 53.692 52.037 0.148 0.000 0.631 274 A CB -0.788 18.283 19.000 0.119 0.000 0.814 274 A HN 0.424 nan 8.150 nan 0.000 0.446 275 Y N 0.611 120.982 120.300 0.117 0.000 2.114 275 Y HA -0.075 4.476 4.550 0.000 0.000 0.284 275 Y C 2.676 178.716 175.900 0.233 0.000 1.143 275 Y CA 1.221 59.423 58.100 0.170 0.000 1.135 275 Y CB -0.800 37.735 38.460 0.124 0.000 0.980 275 Y HN 0.300 nan 8.280 nan 0.000 0.499 276 A N 0.728 123.573 122.820 0.043 0.000 1.908 276 A HA -0.175 4.146 4.320 0.000 0.000 0.218 276 A C 2.471 180.038 177.584 -0.028 0.000 1.181 276 A CA 2.269 54.267 52.037 -0.065 0.000 0.627 276 A CB -1.601 17.414 19.000 0.026 0.000 0.818 276 A HN 0.647 nan 8.150 nan 0.000 0.445 277 A N -1.550 121.304 122.820 0.056 0.000 1.908 277 A HA -0.204 4.116 4.320 0.000 0.000 0.218 277 A C 2.007 179.648 177.584 0.095 0.000 1.181 277 A CA 1.707 53.786 52.037 0.070 0.000 0.627 277 A CB -0.956 18.098 19.000 0.091 0.000 0.818 277 A HN 0.906 nan 8.150 nan 0.000 0.445 278 W N 0.698 121.967 121.300 -0.052 0.000 2.358 278 W HA -0.131 4.529 4.660 0.000 0.000 0.303 278 W C 1.757 178.264 176.519 -0.021 0.000 1.208 278 W CA 1.807 59.140 57.345 -0.020 0.000 1.274 278 W CB -0.319 29.137 29.460 -0.005 0.000 1.138 278 W HN 0.256 nan 8.180 nan 0.000 0.515 279 L N 0.439 121.554 121.223 -0.179 0.000 2.012 279 L HA -0.243 4.097 4.340 0.000 0.000 0.210 279 L C 2.481 179.226 176.870 -0.208 0.000 1.073 279 L CA 2.041 56.658 54.840 -0.372 0.000 0.748 279 L CB -1.139 40.697 42.059 -0.372 0.000 0.891 279 L HN 0.004 nan 8.230 nan 0.000 0.431 280 E N 0.363 120.497 120.200 -0.111 0.000 2.106 280 E HA -0.225 4.125 4.350 0.000 0.000 0.192 280 E C 2.154 178.715 176.600 -0.064 0.000 0.984 280 E CA 1.249 57.630 56.400 -0.033 0.000 0.806 280 E CB -0.068 29.636 29.700 0.007 0.000 0.750 280 E HN 0.388 nan 8.360 nan 0.000 0.458 281 Q N -1.012 118.717 119.800 -0.118 0.000 2.197 281 Q HA -0.202 4.138 4.340 0.000 0.000 0.207 281 Q C 1.630 177.435 176.000 -0.325 0.000 0.984 281 Q CA 1.802 57.478 55.803 -0.211 0.000 0.869 281 Q CB -0.223 28.377 28.738 -0.229 0.000 0.906 281 Q HN 0.520 nan 8.270 nan 0.000 0.426 282 H N -1.655 117.206 119.070 -0.349 0.000 2.535 282 H HA 0.058 4.614 4.556 0.000 0.000 0.273 282 H C 0.194 175.425 175.328 -0.160 0.000 0.983 282 H CA 0.229 56.091 56.048 -0.311 0.000 1.238 282 H CB 0.058 29.541 29.762 -0.464 0.000 1.412 282 H HN 0.239 nan 8.280 nan 0.000 0.562 283 H N 0.597 119.586 119.070 -0.135 0.000 2.929 283 H HA 0.097 4.653 4.556 0.000 0.000 0.317 283 H C -0.225 174.980 175.328 -0.205 0.000 1.031 283 H CA 0.163 56.145 56.048 -0.109 0.000 1.466 283 H CB 0.195 29.935 29.762 -0.036 0.000 1.482 283 H HN 0.620 nan 8.280 nan 0.000 0.561 284 H N 4.736 123.592 119.070 -0.357 0.000 2.552 284 H HA 0.289 4.845 4.556 0.000 0.000 0.311 284 H C -0.711 174.401 175.328 -0.360 0.000 1.071 284 H CA -0.645 55.201 56.048 -0.336 0.000 1.307 284 H CB 0.202 29.880 29.762 -0.141 0.000 1.416 284 H HN 0.846 nan 8.280 nan 0.000 0.464 285 H N 0.000 118.890 119.070 -0.301 0.000 2.539 285 H HA 0.000 4.556 4.556 0.000 0.000 0.296 285 H CA 0.000 55.902 56.048 -0.244 0.000 1.023 285 H CB 0.000 29.658 29.762 -0.173 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496