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 3cn6_1_B DATA FIRST_RESID 24 DATA SEQUENCE APFFDLGELK LWSFWRAAIA EFIATLLFLY ITVATVIGHS KETVVCGSVG DATA SEQUENCE LLGIAWAFGG MIFVLVYCTA GISGGHINPA VTFGLFLARK VSLLRALVYM DATA SEQUENCE IAQCLGAICG VGLVKAFMKG PYNQFGGGAN SVALGYNKGT ALGAEIIGTF DATA SEQUENCE VLVYTVFSAT DPKRSARDSH VPILAPLPIG FAVFMVHLAT IPITGTGINP DATA SEQUENCE ARSFGAAVIF NSNKVWDDQW IFWVGPFIGA AVAAAYHQYV LRA 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.628 177.584 0.073 0.000 1.274 24 A CA 0.000 52.051 52.037 0.023 0.000 0.836 24 A CB 0.000 19.005 19.000 0.008 0.000 0.831 25 P HA 0.317 nan 4.420 nan 0.000 0.272 25 P C 0.713 178.120 177.300 0.179 0.000 1.223 25 P CA -0.413 62.725 63.100 0.064 0.000 0.784 25 P CB 0.341 31.992 31.700 -0.081 0.000 0.923 26 F N 1.699 121.726 119.950 0.129 0.000 2.154 26 F HA -0.056 4.474 4.527 0.003 0.000 0.301 26 F C 0.659 176.648 175.800 0.314 0.000 1.087 26 F CA 1.046 59.193 58.000 0.246 0.000 1.274 26 F CB -0.187 38.996 39.000 0.306 0.000 1.009 26 F HN 0.385 nan 8.300 nan 0.000 0.485 27 F N -0.449 119.514 119.950 0.021 0.000 2.662 27 F HA 0.539 5.068 4.527 0.003 0.000 0.312 27 F C -1.445 174.341 175.800 -0.023 0.000 1.113 27 F CA -1.381 56.553 58.000 -0.110 0.000 0.951 27 F CB 0.711 39.628 39.000 -0.138 0.000 1.344 27 F HN -0.035 nan 8.300 nan 0.000 0.462 28 D N 0.563 120.886 120.400 -0.128 0.000 2.533 28 D HA 0.375 5.017 4.640 0.004 0.000 0.247 28 D C 0.415 176.697 176.300 -0.030 0.000 1.056 28 D CA -0.886 53.008 54.000 -0.176 0.000 1.054 28 D CB 1.415 42.169 40.800 -0.077 0.000 1.400 28 D HN 0.617 nan 8.370 nan 0.000 0.533 29 L N -0.004 121.206 121.223 -0.022 0.000 2.349 29 L HA -0.009 4.333 4.340 0.004 0.000 0.220 29 L C 2.240 179.133 176.870 0.038 0.000 1.130 29 L CA 1.558 56.424 54.840 0.045 0.000 0.791 29 L CB -0.528 41.548 42.059 0.030 0.000 0.918 29 L HN 0.754 nan 8.230 nan 0.000 0.444 30 G N -0.661 108.130 108.800 -0.016 0.000 2.484 30 G HA2 -0.170 3.792 3.960 0.004 0.000 0.218 30 G HA3 -0.170 3.792 3.960 0.004 0.000 0.218 30 G C 1.321 176.168 174.900 -0.088 0.000 1.130 30 G CA 0.122 45.187 45.100 -0.058 0.000 0.784 30 G HN 0.319 nan 8.290 nan 0.000 0.543 31 E N -0.039 120.093 120.200 -0.112 0.000 2.427 31 E HA 0.148 4.500 4.350 0.004 0.000 0.196 31 E C 2.104 178.793 176.600 0.148 0.000 1.028 31 E CA 0.039 56.324 56.400 -0.191 0.000 0.864 31 E CB -0.004 29.513 29.700 -0.304 0.000 0.813 31 E HN 0.384 nan 8.360 nan 0.000 0.514 32 L N 0.163 121.487 121.223 0.167 0.000 2.591 32 L HA 0.080 4.422 4.340 0.004 0.000 0.228 32 L C 0.440 177.415 176.870 0.175 0.000 1.133 32 L CA 0.307 55.255 54.840 0.181 0.000 0.880 32 L CB 0.060 42.222 42.059 0.172 0.000 1.033 32 L HN -0.118 nan 8.230 nan 0.000 0.450 33 K N 1.114 121.622 120.400 0.180 0.000 2.222 33 K HA 0.185 4.507 4.320 0.004 0.000 0.243 33 K C 0.980 177.771 176.600 0.319 0.000 1.160 33 K CA -0.230 56.181 56.287 0.207 0.000 1.090 33 K CB 0.566 33.162 32.500 0.160 0.000 1.694 33 K HN 0.216 nan 8.250 nan 0.000 0.361 34 L N 0.300 121.705 121.223 0.302 0.000 2.056 34 L HA -0.165 4.177 4.340 0.004 0.000 0.207 34 L C 2.083 179.168 176.870 0.358 0.000 1.078 34 L CA 1.256 56.283 54.840 0.312 0.000 0.749 34 L CB -0.302 41.868 42.059 0.185 0.000 0.901 34 L HN 0.682 nan 8.230 nan 0.000 0.433 35 W N 0.915 122.317 121.300 0.171 0.000 2.318 35 W HA -0.273 4.389 4.660 0.004 0.000 0.313 35 W C 2.697 179.349 176.519 0.222 0.000 1.221 35 W CA 2.183 59.640 57.345 0.186 0.000 1.266 35 W CB -0.086 29.445 29.460 0.119 0.000 1.150 35 W HN -0.041 nan 8.180 nan 0.000 0.496 36 S N -0.202 115.843 115.700 0.575 0.000 2.387 36 S HA -0.155 4.317 4.470 0.004 0.000 0.226 36 S C 1.550 176.314 174.600 0.273 0.000 1.026 36 S CA 1.097 59.526 58.200 0.383 0.000 0.972 36 S CB -0.791 62.675 63.200 0.443 0.000 0.814 36 S HN 0.326 nan 8.310 nan 0.000 0.477 37 F N 1.443 121.492 119.950 0.164 0.000 2.186 37 F HA 0.010 4.539 4.527 0.003 0.000 0.299 37 F C 1.886 177.791 175.800 0.175 0.000 1.090 37 F CA 0.386 58.479 58.000 0.155 0.000 1.307 37 F CB -0.700 38.393 39.000 0.155 0.000 1.019 37 F HN 0.393 nan 8.300 nan 0.000 0.489 38 W N 1.579 122.813 121.300 -0.109 0.000 2.381 38 W HA -0.209 4.454 4.660 0.004 0.000 0.301 38 W C 2.082 178.466 176.519 -0.225 0.000 1.205 38 W CA 1.346 58.539 57.345 -0.253 0.000 1.285 38 W CB -0.287 29.038 29.460 -0.225 0.000 1.133 38 W HN -0.028 nan 8.180 nan 0.000 0.521 39 R N 0.296 120.588 120.500 -0.347 0.000 2.115 39 R HA -0.075 4.267 4.340 0.004 0.000 0.230 39 R C 2.530 178.625 176.300 -0.342 0.000 1.111 39 R CA 1.409 57.204 56.100 -0.509 0.000 0.976 39 R CB -0.721 29.224 30.300 -0.591 0.000 0.870 39 R HN 0.124 nan 8.270 nan 0.000 0.445 40 A N 1.225 123.955 122.820 -0.150 0.000 1.902 40 A HA -0.096 4.226 4.320 0.004 0.000 0.217 40 A C 2.352 179.814 177.584 -0.203 0.000 1.181 40 A CA 1.628 53.617 52.037 -0.080 0.000 0.623 40 A CB -0.659 18.460 19.000 0.198 0.000 0.818 40 A HN 0.375 nan 8.150 nan 0.000 0.443 41 A N 0.035 122.745 122.820 -0.184 0.000 1.877 41 A HA -0.085 4.237 4.320 0.004 0.000 0.216 41 A C 2.110 179.491 177.584 -0.339 0.000 1.186 41 A CA 1.523 53.415 52.037 -0.241 0.000 0.620 41 A CB -0.638 18.209 19.000 -0.254 0.000 0.822 41 A HN 0.490 nan 8.150 nan 0.000 0.443 42 I N -0.179 120.063 120.570 -0.547 0.000 2.208 42 I HA -0.308 3.864 4.170 0.004 0.000 0.245 42 I C 2.967 178.957 176.117 -0.212 0.000 1.097 42 I CA 1.042 62.076 61.300 -0.443 0.000 1.363 42 I CB -0.348 37.260 38.000 -0.654 0.000 1.051 42 I HN 0.375 nan 8.210 nan 0.000 0.413 43 A N 0.427 123.092 122.820 -0.259 0.000 1.858 43 A HA -0.207 4.115 4.320 0.004 0.000 0.216 43 A C 2.265 179.725 177.584 -0.205 0.000 1.190 43 A CA 1.543 53.452 52.037 -0.214 0.000 0.617 43 A CB -0.482 18.387 19.000 -0.219 0.000 0.827 43 A HN 0.328 nan 8.150 nan 0.000 0.443 44 E N -0.873 119.165 120.200 -0.271 0.000 2.085 44 E HA -0.199 4.153 4.350 0.004 0.000 0.194 44 E C 1.772 178.300 176.600 -0.121 0.000 0.994 44 E CA 1.366 57.608 56.400 -0.265 0.000 0.801 44 E CB -0.541 28.879 29.700 -0.468 0.000 0.743 44 E HN 0.705 nan 8.360 nan 0.000 0.453 45 F N 1.611 121.442 119.950 -0.198 0.000 2.075 45 F HA -0.200 4.330 4.527 0.004 0.000 0.297 45 F C 2.129 177.873 175.800 -0.093 0.000 1.113 45 F CA 1.227 59.153 58.000 -0.124 0.000 1.218 45 F CB -0.215 38.694 39.000 -0.153 0.000 0.984 45 F HN -0.101 nan 8.300 nan 0.000 0.472 46 I N 0.983 121.371 120.570 -0.304 0.000 2.286 46 I HA -0.228 3.944 4.170 0.004 0.000 0.248 46 I C 2.718 178.676 176.117 -0.264 0.000 1.115 46 I CA 1.446 62.534 61.300 -0.353 0.000 1.392 46 I CB -2.110 35.799 38.000 -0.152 0.000 1.065 46 I HN 0.324 nan 8.210 nan 0.000 0.418 47 A N 0.378 123.087 122.820 -0.186 0.000 1.930 47 A HA -0.146 4.176 4.320 0.004 0.000 0.217 47 A C 2.381 179.923 177.584 -0.070 0.000 1.175 47 A CA 2.079 54.043 52.037 -0.121 0.000 0.627 47 A CB -0.894 18.032 19.000 -0.124 0.000 0.815 47 A HN 0.409 nan 8.150 nan 0.000 0.443 48 T N 0.163 114.660 114.554 -0.095 0.000 2.857 48 T HA -0.054 4.298 4.350 0.004 0.000 0.266 48 T C 1.851 176.547 174.700 -0.007 0.000 1.048 48 T CA 1.101 63.218 62.100 0.027 0.000 1.139 48 T CB -0.375 68.514 68.868 0.036 0.000 0.874 48 T HN 0.402 nan 8.240 nan 0.000 0.455 49 L N 0.946 122.039 121.223 -0.216 0.000 1.971 49 L HA -0.126 4.216 4.340 0.004 0.000 0.215 49 L C 2.271 179.087 176.870 -0.089 0.000 1.072 49 L CA 1.620 56.319 54.840 -0.234 0.000 0.758 49 L CB -0.409 41.374 42.059 -0.460 0.000 0.889 49 L HN 0.241 nan 8.230 nan 0.000 0.433 50 L N -1.118 120.064 121.223 -0.068 0.000 2.079 50 L HA -0.276 4.066 4.340 0.004 0.000 0.210 50 L C 2.554 179.484 176.870 0.099 0.000 1.081 50 L CA 1.373 56.227 54.840 0.024 0.000 0.752 50 L CB -0.835 41.224 42.059 0.001 0.000 0.896 50 L HN 0.328 nan 8.230 nan 0.000 0.433 51 F N 0.430 120.337 119.950 -0.071 0.000 2.095 51 F HA -0.256 4.273 4.527 0.004 0.000 0.298 51 F C 2.218 177.957 175.800 -0.101 0.000 1.104 51 F CA 1.563 59.518 58.000 -0.075 0.000 1.232 51 F CB -0.313 38.663 39.000 -0.039 0.000 0.987 51 F HN -0.133 nan 8.300 nan 0.000 0.475 52 L N -0.749 120.355 121.223 -0.198 0.000 2.044 52 L HA -0.224 4.118 4.340 0.004 0.000 0.205 52 L C 2.409 179.148 176.870 -0.217 0.000 1.075 52 L CA 1.901 56.573 54.840 -0.280 0.000 0.747 52 L CB -1.849 40.129 42.059 -0.135 0.000 0.903 52 L HN 0.300 nan 8.230 nan 0.000 0.435 53 Y N 0.737 120.913 120.300 -0.207 0.000 2.053 53 Y HA -0.306 4.246 4.550 0.004 0.000 0.277 53 Y C 2.640 178.430 175.900 -0.183 0.000 1.159 53 Y CA 1.866 59.852 58.100 -0.190 0.000 1.125 53 Y CB -0.211 38.146 38.460 -0.172 0.000 0.969 53 Y HN 0.026 nan 8.280 nan 0.000 0.492 54 I N 0.180 120.603 120.570 -0.245 0.000 2.226 54 I HA -0.271 3.902 4.170 0.004 0.000 0.245 54 I C 2.450 178.284 176.117 -0.472 0.000 1.100 54 I CA 2.201 63.296 61.300 -0.343 0.000 1.374 54 I CB -1.800 36.144 38.000 -0.093 0.000 1.057 54 I HN 0.487 nan 8.210 nan 0.000 0.413 55 T N -1.103 113.098 114.554 -0.587 0.000 2.812 55 T HA -0.032 4.320 4.350 0.004 0.000 0.264 55 T C 1.998 176.323 174.700 -0.625 0.000 1.042 55 T CA 0.894 62.460 62.100 -0.891 0.000 1.140 55 T CB -0.946 66.828 68.868 -1.824 0.000 0.870 55 T HN 0.091 nan 8.240 nan 0.000 0.445 56 V N 2.430 122.061 119.914 -0.472 0.000 2.358 56 V HA -0.045 4.077 4.120 0.004 0.000 0.246 56 V C 3.285 179.240 176.094 -0.230 0.000 1.047 56 V CA 1.514 63.663 62.300 -0.252 0.000 1.035 56 V CB -1.484 30.256 31.823 -0.140 0.000 0.658 56 V HN 0.662 nan 8.190 nan 0.000 0.452 57 A N 0.035 122.631 122.820 -0.372 0.000 1.948 57 A HA -0.277 4.045 4.320 0.004 0.000 0.220 57 A C 2.384 179.834 177.584 -0.222 0.000 1.177 57 A CA 2.716 54.551 52.037 -0.336 0.000 0.636 57 A CB -0.991 17.637 19.000 -0.621 0.000 0.815 57 A HN 0.534 nan 8.150 nan 0.000 0.449 58 T N -0.543 113.858 114.554 -0.255 0.000 2.777 58 T HA -0.083 4.269 4.350 0.004 0.000 0.266 58 T C 1.882 176.526 174.700 -0.092 0.000 1.040 58 T CA 1.390 63.389 62.100 -0.169 0.000 1.141 58 T CB -0.436 68.308 68.868 -0.206 0.000 0.868 58 T HN 0.179 nan 8.240 nan 0.000 0.444 59 V N 1.893 121.749 119.914 -0.097 0.000 2.255 59 V HA -0.152 3.970 4.120 0.004 0.000 0.247 59 V C 2.500 178.579 176.094 -0.026 0.000 1.051 59 V CA 1.318 63.605 62.300 -0.021 0.000 1.018 59 V CB -0.582 31.239 31.823 -0.004 0.000 0.641 59 V HN 0.391 nan 8.190 nan 0.000 0.445 60 I N 1.144 121.680 120.570 -0.057 0.000 2.252 60 I HA -0.126 4.046 4.170 0.004 0.000 0.245 60 I C 2.695 178.749 176.117 -0.105 0.000 1.102 60 I CA 1.853 63.121 61.300 -0.053 0.000 1.385 60 I CB -2.054 35.968 38.000 0.036 0.000 1.064 60 I HN 0.369 nan 8.210 nan 0.000 0.414 61 G N 0.003 108.761 108.800 -0.070 0.000 2.469 61 G HA2 -0.361 3.601 3.960 0.004 0.000 0.219 61 G HA3 -0.361 3.601 3.960 0.004 0.000 0.219 61 G C 1.673 176.521 174.900 -0.088 0.000 1.150 61 G CA 1.570 46.627 45.100 -0.071 0.000 0.763 61 G HN 0.530 nan 8.290 nan 0.000 0.561 62 H N 0.425 119.407 119.070 -0.146 0.000 2.363 62 H HA 0.095 4.653 4.556 0.004 0.000 0.301 62 H C 2.625 177.815 175.328 -0.229 0.000 1.074 62 H CA 1.829 57.790 56.048 -0.145 0.000 1.354 62 H CB -0.005 29.700 29.762 -0.095 0.000 1.397 62 H HN 0.277 nan 8.280 nan 0.000 0.516 63 S N 0.499 115.935 115.700 -0.439 0.000 2.387 63 S HA -0.124 4.348 4.470 0.004 0.000 0.226 63 S C 1.870 175.750 174.600 -1.200 0.000 1.026 63 S CA 1.213 59.001 58.200 -0.687 0.000 0.972 63 S CB -0.130 62.822 63.200 -0.413 0.000 0.814 63 S HN 0.710 nan 8.310 nan 0.000 0.477 64 K N 1.645 121.365 120.400 -1.133 0.000 2.365 64 K HA 0.022 4.344 4.320 0.004 0.000 0.199 64 K C 0.461 176.787 176.600 -0.456 0.000 1.045 64 K CA 0.648 56.339 56.287 -0.992 0.000 0.962 64 K CB -0.050 32.201 32.500 -0.415 0.000 0.759 64 K HN 0.036 nan 8.250 nan 0.000 0.469 65 E N 2.316 122.287 120.200 -0.382 0.000 2.417 65 E HA -0.052 4.300 4.350 0.004 0.000 0.261 65 E C 0.517 177.009 176.600 -0.180 0.000 1.000 65 E CA 0.334 56.599 56.400 -0.224 0.000 0.919 65 E CB 1.098 30.684 29.700 -0.190 0.000 0.955 65 E HN 0.358 nan 8.360 nan 0.000 0.455 66 T N 0.390 114.885 114.554 -0.100 0.000 2.937 66 T HA 0.024 4.376 4.350 0.004 0.000 0.260 66 T C 0.823 175.494 174.700 -0.048 0.000 1.051 66 T CA 0.353 62.419 62.100 -0.057 0.000 1.141 66 T CB -0.089 68.767 68.868 -0.019 0.000 0.879 66 T HN 0.187 nan 8.240 nan 0.000 0.459 67 V N 2.958 122.845 119.914 -0.046 0.000 2.585 67 V HA 0.224 4.346 4.120 0.004 0.000 0.296 67 V C 0.828 176.901 176.094 -0.036 0.000 1.035 67 V CA -1.018 61.263 62.300 -0.032 0.000 1.084 67 V CB 0.675 32.483 31.823 -0.024 0.000 0.953 67 V HN 0.234 nan 8.190 nan 0.000 0.483 68 V N 4.499 124.400 119.914 -0.022 0.000 2.740 68 V HA 0.019 4.141 4.120 0.004 0.000 0.303 68 V C 1.064 177.157 176.094 -0.002 0.000 1.054 68 V CA 0.130 62.422 62.300 -0.013 0.000 1.106 68 V CB 0.581 32.402 31.823 -0.004 0.000 0.957 68 V HN 1.352 nan 8.190 nan 0.000 0.486 69 C N 2.593 121.901 119.300 0.012 0.000 4.056 69 C HA -0.167 4.295 4.460 0.004 0.000 0.298 69 C C 1.701 176.701 174.990 0.016 0.000 1.456 69 C CA 0.179 59.212 59.018 0.026 0.000 2.037 69 C CB -2.716 25.038 27.740 0.024 0.000 1.295 69 C HN 1.162 nan 8.230 nan 0.000 0.733 70 G N -0.085 108.716 108.800 0.002 0.000 2.939 70 G HA2 0.375 4.337 3.960 0.004 0.000 0.210 70 G HA3 0.375 4.337 3.960 0.004 0.000 0.210 70 G C 0.640 175.540 174.900 0.000 0.000 1.160 70 G CA 0.900 45.995 45.100 -0.008 0.000 0.770 70 G HN 0.967 nan 8.290 nan 0.000 0.543 71 S N -0.717 115.002 115.700 0.032 0.000 2.718 71 S HA 0.362 4.834 4.470 0.004 0.000 0.292 71 S C 1.550 176.200 174.600 0.084 0.000 1.125 71 S CA 0.167 58.413 58.200 0.077 0.000 1.013 71 S CB 1.236 64.550 63.200 0.189 0.000 1.192 71 S HN 0.528 nan 8.310 nan 0.000 0.535 72 V N -1.425 118.538 119.914 0.082 0.000 3.141 72 V HA 0.458 4.580 4.120 0.004 0.000 0.265 72 V C 1.241 177.343 176.094 0.012 0.000 1.126 72 V CA 0.758 63.080 62.300 0.036 0.000 1.141 72 V CB -1.936 29.891 31.823 0.007 0.000 0.743 72 V HN 1.944 nan 8.190 nan 0.000 0.492 73 G N -0.422 108.380 108.800 0.003 0.000 2.814 73 G HA2 -0.194 3.768 3.960 0.004 0.000 0.677 73 G HA3 -0.194 3.768 3.960 0.004 0.000 0.677 73 G C -0.216 174.469 174.900 -0.359 0.000 1.429 73 G CA -0.158 44.863 45.100 -0.132 0.000 0.868 73 G HN 0.435 nan 8.290 nan 0.000 0.553 74 L N 0.019 121.052 121.223 -0.317 0.000 2.081 74 L HA -0.087 4.255 4.340 0.004 0.000 0.212 74 L C 2.943 179.778 176.870 -0.058 0.000 1.080 74 L CA 2.648 57.369 54.840 -0.199 0.000 0.754 74 L CB -0.791 41.211 42.059 -0.095 0.000 0.893 74 L HN 0.721 nan 8.230 nan 0.000 0.433 75 L N -0.419 120.803 121.223 -0.001 0.000 1.994 75 L HA -0.090 4.252 4.340 0.004 0.000 0.208 75 L C 2.431 179.404 176.870 0.172 0.000 1.071 75 L CA 2.239 57.143 54.840 0.106 0.000 0.745 75 L CB -1.519 40.629 42.059 0.148 0.000 0.892 75 L HN 0.264 nan 8.230 nan 0.000 0.431 76 G N -0.273 108.599 108.800 0.120 0.000 2.469 76 G HA2 -0.282 3.680 3.960 0.004 0.000 0.220 76 G HA3 -0.282 3.680 3.960 0.004 0.000 0.220 76 G C 1.644 176.588 174.900 0.073 0.000 1.136 76 G CA 1.319 46.486 45.100 0.112 0.000 0.759 76 G HN 0.499 nan 8.290 nan 0.000 0.562 77 I N 0.992 121.572 120.570 0.016 0.000 2.286 77 I HA -0.103 4.069 4.170 0.004 0.000 0.245 77 I C 3.264 179.473 176.117 0.153 0.000 1.104 77 I CA 0.890 62.216 61.300 0.043 0.000 1.397 77 I CB -0.301 37.704 38.000 0.008 0.000 1.072 77 I HN 0.260 nan 8.210 nan 0.000 0.417 78 A N 0.168 123.071 122.820 0.138 0.000 1.933 78 A HA -0.224 4.098 4.320 0.004 0.000 0.218 78 A C 2.012 179.630 177.584 0.056 0.000 1.175 78 A CA 1.179 53.312 52.037 0.159 0.000 0.628 78 A CB -1.045 18.079 19.000 0.208 0.000 0.814 78 A HN 0.540 nan 8.150 nan 0.000 0.444 79 W N -0.262 120.969 121.300 -0.115 0.000 2.374 79 W HA -0.038 4.623 4.660 0.002 0.000 0.288 79 W C 2.688 179.037 176.519 -0.284 0.000 1.218 79 W CA 1.118 58.188 57.345 -0.457 0.000 1.245 79 W CB 0.042 29.233 29.460 -0.447 0.000 1.126 79 W HN 0.416 nan 8.180 nan 0.000 0.545 80 A N -0.276 122.558 122.820 0.023 0.000 1.877 80 A HA -0.174 4.148 4.320 0.004 0.000 0.216 80 A C 1.660 179.145 177.584 -0.166 0.000 1.186 80 A CA 1.437 53.397 52.037 -0.128 0.000 0.620 80 A CB -1.216 17.622 19.000 -0.271 0.000 0.822 80 A HN 0.255 nan 8.150 nan 0.000 0.443 81 F N 0.270 120.140 119.950 -0.133 0.000 2.075 81 F HA -0.026 4.503 4.527 0.003 0.000 0.297 81 F C 2.742 178.545 175.800 0.006 0.000 1.113 81 F CA 1.429 59.367 58.000 -0.104 0.000 1.218 81 F CB -1.003 37.590 39.000 -0.678 0.000 0.984 81 F HN 0.276 nan 8.300 nan 0.000 0.472 82 G N -0.469 108.378 108.800 0.080 0.000 2.421 82 G HA2 -0.164 3.798 3.960 0.004 0.000 0.216 82 G HA3 -0.164 3.798 3.960 0.004 0.000 0.216 82 G C 2.022 176.978 174.900 0.093 0.000 1.171 82 G CA 0.864 45.994 45.100 0.049 0.000 0.775 82 G HN 0.532 nan 8.290 nan 0.000 0.543 83 G N 0.370 109.235 108.800 0.108 0.000 2.418 83 G HA2 -0.163 3.799 3.960 0.004 0.000 0.217 83 G HA3 -0.163 3.799 3.960 0.004 0.000 0.217 83 G C 1.818 176.826 174.900 0.179 0.000 1.158 83 G CA 1.020 46.241 45.100 0.202 0.000 0.771 83 G HN 0.258 nan 8.290 nan 0.000 0.545 84 M N 0.453 120.125 119.600 0.120 0.000 2.229 84 M HA 0.099 4.582 4.480 0.004 0.000 0.264 84 M C 2.438 178.757 176.300 0.032 0.000 1.063 84 M CA 0.617 55.977 55.300 0.100 0.000 1.114 84 M CB -0.646 32.072 32.600 0.195 0.000 1.387 84 M HN 0.125 nan 8.290 nan 0.000 0.420 85 I N -0.583 119.995 120.570 0.013 0.000 2.353 85 I HA -0.249 3.923 4.170 0.004 0.000 0.248 85 I C 2.367 178.511 176.117 0.045 0.000 1.119 85 I CA 1.028 62.267 61.300 -0.102 0.000 1.417 85 I CB -1.189 36.743 38.000 -0.113 0.000 1.078 85 I HN 0.159 nan 8.210 nan 0.000 0.421 86 F N 2.065 122.028 119.950 0.021 0.000 2.046 86 F HA -0.232 4.297 4.527 0.003 0.000 0.297 86 F C 2.453 178.296 175.800 0.072 0.000 1.123 86 F CA 1.810 59.850 58.000 0.067 0.000 1.199 86 F CB -0.902 38.155 39.000 0.095 0.000 0.972 86 F HN -0.144 nan 8.300 nan 0.000 0.474 87 V N 0.976 120.679 119.914 -0.351 0.000 2.332 87 V HA -0.308 3.815 4.120 0.004 0.000 0.248 87 V C 2.539 178.523 176.094 -0.183 0.000 1.055 87 V CA 2.185 64.237 62.300 -0.413 0.000 1.038 87 V CB -0.802 30.901 31.823 -0.200 0.000 0.651 87 V HN 0.434 nan 8.190 nan 0.000 0.450 88 L N -1.025 120.127 121.223 -0.118 0.000 2.209 88 L HA -0.029 4.313 4.340 0.004 0.000 0.207 88 L C 2.359 179.175 176.870 -0.089 0.000 1.094 88 L CA 0.552 55.334 54.840 -0.096 0.000 0.790 88 L CB -0.416 41.577 42.059 -0.110 0.000 0.932 88 L HN 0.150 nan 8.230 nan 0.000 0.447 89 V N -0.930 118.942 119.914 -0.071 0.000 2.453 89 V HA -0.310 3.812 4.120 0.004 0.000 0.247 89 V C 2.238 178.309 176.094 -0.038 0.000 1.048 89 V CA 1.589 63.865 62.300 -0.040 0.000 1.049 89 V CB -0.600 31.229 31.823 0.010 0.000 0.672 89 V HN 0.395 nan 8.190 nan 0.000 0.457 90 Y N 0.592 120.785 120.300 -0.177 0.000 2.102 90 Y HA -0.356 4.196 4.550 0.004 0.000 0.280 90 Y C 2.474 178.286 175.900 -0.146 0.000 1.178 90 Y CA 2.326 60.309 58.100 -0.195 0.000 1.146 90 Y CB -0.444 37.776 38.460 -0.400 0.000 0.968 90 Y HN 0.285 nan 8.280 nan 0.000 0.504 91 C N -0.645 118.604 119.300 -0.085 0.000 2.495 91 C HA -0.008 4.454 4.460 0.004 0.000 0.275 91 C C 2.343 177.238 174.990 -0.159 0.000 1.392 91 C CA 1.315 60.254 59.018 -0.133 0.000 1.766 91 C CB -1.239 26.475 27.740 -0.044 0.000 1.933 91 C HN 0.755 nan 8.230 nan 0.000 0.519 92 T N -1.242 113.225 114.554 -0.145 0.000 2.990 92 T HA 0.248 4.600 4.350 0.004 0.000 0.249 92 T C 1.994 176.615 174.700 -0.133 0.000 1.039 92 T CA 0.839 62.854 62.100 -0.141 0.000 1.036 92 T CB -0.231 68.549 68.868 -0.148 0.000 0.994 92 T HN 0.363 nan 8.240 nan 0.000 0.489 93 A N 2.133 124.878 122.820 -0.125 0.000 1.927 93 A HA 0.072 4.394 4.320 0.004 0.000 0.220 93 A C 2.525 180.062 177.584 -0.078 0.000 1.185 93 A CA 1.889 53.874 52.037 -0.086 0.000 0.639 93 A CB -1.536 17.419 19.000 -0.074 0.000 0.820 93 A HN 0.586 nan 8.150 nan 0.000 0.451 94 G N -1.339 107.398 108.800 -0.105 0.000 2.650 94 G HA2 0.148 4.110 3.960 0.004 0.000 0.214 94 G HA3 0.148 4.110 3.960 0.004 0.000 0.214 94 G C 1.156 176.032 174.900 -0.039 0.000 1.136 94 G CA 0.887 45.946 45.100 -0.067 0.000 0.789 94 G HN 0.402 nan 8.290 nan 0.000 0.536 95 I N 0.956 121.490 120.570 -0.060 0.000 2.899 95 I HA 0.052 4.225 4.170 0.004 0.000 0.257 95 I C 2.490 178.583 176.117 -0.039 0.000 1.115 95 I CA 1.542 62.812 61.300 -0.050 0.000 1.451 95 I CB -0.634 37.312 38.000 -0.090 0.000 1.251 95 I HN 0.263 nan 8.210 nan 0.000 0.456 96 S N -0.607 115.040 115.700 -0.087 0.000 2.549 96 S HA 0.381 4.853 4.470 0.004 0.000 0.225 96 S C 1.571 176.118 174.600 -0.087 0.000 1.039 96 S CA 0.556 58.697 58.200 -0.098 0.000 0.942 96 S CB 1.144 64.138 63.200 -0.343 0.000 0.881 96 S HN 0.543 nan 8.310 nan 0.000 0.503 97 G N 1.111 109.862 108.800 -0.082 0.000 2.194 97 G HA2 0.128 4.090 3.960 0.004 0.000 0.236 97 G HA3 0.128 4.090 3.960 0.004 0.000 0.236 97 G C 0.974 175.878 174.900 0.005 0.000 0.987 97 G CA 0.063 45.149 45.100 -0.025 0.000 0.635 97 G HN 1.862 nan 8.290 nan 0.000 0.520 98 G N -0.608 108.123 108.800 -0.115 0.000 2.370 98 G HA2 -0.217 3.745 3.960 0.004 0.000 0.295 98 G HA3 -0.217 3.745 3.960 0.004 0.000 0.295 98 G C 0.489 175.446 174.900 0.095 0.000 1.045 98 G CA 1.302 46.372 45.100 -0.050 0.000 1.199 98 G HN 1.063 nan 8.290 nan 0.000 0.513 99 H N 0.366 119.394 119.070 -0.069 0.000 2.361 99 H HA 0.121 4.679 4.556 0.003 0.000 0.308 99 H C 1.994 177.276 175.328 -0.078 0.000 1.053 99 H CA 0.068 56.092 56.048 -0.041 0.000 1.377 99 H CB 0.317 30.114 29.762 0.059 0.000 1.434 99 H HN 0.566 nan 8.280 nan 0.000 0.548 100 I N 0.917 121.499 120.570 0.020 0.000 5.935 100 I HA -0.286 3.886 4.170 0.004 0.000 0.128 100 I C -0.299 175.821 176.117 0.005 0.000 1.817 100 I CA 0.609 61.876 61.300 -0.055 0.000 2.060 100 I CB -2.672 35.199 38.000 -0.215 0.000 3.409 100 I HN 0.590 nan 8.210 nan 0.000 0.176 101 N N -0.102 118.645 118.700 0.079 0.000 3.392 101 N HA 0.236 4.978 4.740 0.004 0.000 0.223 101 N C -2.282 173.297 175.510 0.115 0.000 1.137 101 N CA -0.921 52.180 53.050 0.084 0.000 0.991 101 N CB 1.520 40.029 38.487 0.036 0.000 1.602 101 N HN -0.303 nan 8.380 nan 0.000 0.702 102 P HA -0.065 nan 4.420 nan 0.000 0.217 102 P C 1.025 178.396 177.300 0.119 0.000 1.148 102 P CA 1.752 64.966 63.100 0.189 0.000 0.828 102 P CB 0.303 32.136 31.700 0.222 0.000 0.783 103 A N -0.805 122.067 122.820 0.085 0.000 1.930 103 A HA -0.128 4.194 4.320 0.004 0.000 0.217 103 A C 2.327 179.903 177.584 -0.013 0.000 1.175 103 A CA 1.534 53.582 52.037 0.017 0.000 0.627 103 A CB -1.612 17.444 19.000 0.094 0.000 0.815 103 A HN 0.027 nan 8.150 nan 0.000 0.443 104 V N -0.202 119.687 119.914 -0.041 0.000 2.261 104 V HA -0.233 3.889 4.120 0.004 0.000 0.246 104 V C 2.778 178.732 176.094 -0.235 0.000 1.047 104 V CA 2.537 64.735 62.300 -0.169 0.000 1.015 104 V CB -1.230 30.486 31.823 -0.178 0.000 0.642 104 V HN 0.610 nan 8.190 nan 0.000 0.446 105 T N 0.124 114.633 114.554 -0.075 0.000 2.720 105 T HA -0.213 4.139 4.350 0.004 0.000 0.268 105 T C 1.699 176.455 174.700 0.094 0.000 1.037 105 T CA 1.902 64.037 62.100 0.057 0.000 1.144 105 T CB -0.434 68.641 68.868 0.345 0.000 0.864 105 T HN 0.361 nan 8.240 nan 0.000 0.444 106 F N 2.232 122.104 119.950 -0.130 0.000 2.043 106 F HA -0.075 4.454 4.527 0.003 0.000 0.297 106 F C 2.522 178.310 175.800 -0.021 0.000 1.121 106 F CA 1.362 59.249 58.000 -0.187 0.000 1.199 106 F CB -1.165 37.376 39.000 -0.765 0.000 0.968 106 F HN 0.193 nan 8.300 nan 0.000 0.478 107 G N 0.264 108.991 108.800 -0.122 0.000 2.476 107 G HA2 -0.273 3.689 3.960 0.004 0.000 0.218 107 G HA3 -0.273 3.689 3.960 0.004 0.000 0.218 107 G C 1.821 176.695 174.900 -0.043 0.000 1.164 107 G CA 1.282 46.320 45.100 -0.104 0.000 0.768 107 G HN 0.449 nan 8.290 nan 0.000 0.560 108 L N -0.856 120.265 121.223 -0.171 0.000 2.217 108 L HA 0.142 4.484 4.340 0.004 0.000 0.211 108 L C 2.458 179.326 176.870 -0.002 0.000 1.107 108 L CA 0.438 55.197 54.840 -0.135 0.000 0.783 108 L CB -0.281 41.621 42.059 -0.262 0.000 0.919 108 L HN 0.271 nan 8.230 nan 0.000 0.442 109 F N 0.726 120.606 119.950 -0.116 0.000 2.146 109 F HA -0.179 4.350 4.527 0.003 0.000 0.298 109 F C 2.069 177.796 175.800 -0.123 0.000 1.096 109 F CA 1.417 59.364 58.000 -0.090 0.000 1.275 109 F CB -0.224 38.746 39.000 -0.050 0.000 1.008 109 F HN -0.130 nan 8.300 nan 0.000 0.480 110 L N 0.492 121.451 121.223 -0.439 0.000 2.043 110 L HA -0.225 4.117 4.340 0.004 0.000 0.212 110 L C 2.650 179.353 176.870 -0.277 0.000 1.075 110 L CA 1.384 55.944 54.840 -0.468 0.000 0.752 110 L CB -1.353 40.476 42.059 -0.384 0.000 0.891 110 L HN 0.274 nan 8.230 nan 0.000 0.432 111 A N -0.725 122.042 122.820 -0.089 0.000 2.235 111 A HA -0.021 4.302 4.320 0.004 0.000 0.208 111 A C 1.345 178.909 177.584 -0.033 0.000 1.172 111 A CA 0.240 52.286 52.037 0.014 0.000 0.786 111 A CB -0.373 18.778 19.000 0.251 0.000 0.804 111 A HN 0.475 nan 8.150 nan 0.000 0.479 112 R N -2.162 118.251 120.500 -0.146 0.000 3.776 112 R HA -0.137 4.205 4.340 0.004 0.000 0.312 112 R C 0.487 176.762 176.300 -0.041 0.000 1.181 112 R CA 1.144 57.162 56.100 -0.137 0.000 0.836 112 R CB -1.472 28.759 30.300 -0.116 0.000 1.324 112 R HN 0.457 nan 8.270 nan 0.000 0.501 113 K N -0.235 120.166 120.400 0.001 0.000 2.367 113 K HA 0.190 4.512 4.320 0.004 0.000 0.194 113 K C 0.381 177.010 176.600 0.049 0.000 1.027 113 K CA 0.516 56.823 56.287 0.034 0.000 1.075 113 K CB 0.984 33.512 32.500 0.046 0.000 0.845 113 K HN 0.013 nan 8.250 nan 0.000 0.529 114 V N 1.849 121.801 119.914 0.064 0.000 2.760 114 V HA 0.133 4.255 4.120 0.004 0.000 0.309 114 V C 0.018 176.209 176.094 0.162 0.000 1.077 114 V CA -1.063 61.287 62.300 0.083 0.000 0.910 114 V CB 2.060 33.954 31.823 0.119 0.000 1.008 114 V HN 0.241 nan 8.190 nan 0.000 0.424 115 S N 4.051 119.790 115.700 0.066 0.000 2.614 115 S HA 0.287 4.759 4.470 0.004 0.000 0.265 115 S C 0.965 175.637 174.600 0.120 0.000 1.303 115 S CA -0.314 57.953 58.200 0.112 0.000 1.000 115 S CB 0.981 64.165 63.200 -0.027 0.000 0.935 115 S HN 0.643 nan 8.310 nan 0.000 0.551 116 L N 1.182 122.497 121.223 0.154 0.000 2.042 116 L HA -0.018 4.324 4.340 0.004 0.000 0.210 116 L C 2.122 178.825 176.870 -0.279 0.000 1.076 116 L CA 1.644 56.425 54.840 -0.099 0.000 0.749 116 L CB -1.397 40.761 42.059 0.165 0.000 0.893 116 L HN 0.850 nan 8.230 nan 0.000 0.432 117 L N -0.170 120.748 121.223 -0.509 0.000 2.017 117 L HA -0.206 4.136 4.340 0.004 0.000 0.208 117 L C 2.779 179.575 176.870 -0.123 0.000 1.073 117 L CA 2.129 56.651 54.840 -0.531 0.000 0.745 117 L CB -0.781 40.906 42.059 -0.620 0.000 0.894 117 L HN 0.382 nan 8.230 nan 0.000 0.432 118 R N -0.847 119.552 120.500 -0.169 0.000 2.090 118 R HA -0.080 4.262 4.340 0.004 0.000 0.228 118 R C 2.158 178.319 176.300 -0.232 0.000 1.110 118 R CA 1.132 57.123 56.100 -0.182 0.000 0.973 118 R CB -0.313 29.694 30.300 -0.488 0.000 0.869 118 R HN 0.473 nan 8.270 nan 0.000 0.440 119 A N 1.357 124.079 122.820 -0.164 0.000 1.865 119 A HA -0.177 4.145 4.320 0.004 0.000 0.217 119 A C 2.179 179.799 177.584 0.059 0.000 1.191 119 A CA 1.397 53.398 52.037 -0.060 0.000 0.623 119 A CB -0.671 18.233 19.000 -0.160 0.000 0.826 119 A HN 0.359 nan 8.150 nan 0.000 0.444 120 L N -0.647 120.595 121.223 0.031 0.000 2.056 120 L HA -0.147 4.195 4.340 0.004 0.000 0.207 120 L C 2.589 179.564 176.870 0.174 0.000 1.078 120 L CA 1.102 56.007 54.840 0.108 0.000 0.749 120 L CB -0.533 41.587 42.059 0.101 0.000 0.901 120 L HN 0.268 nan 8.230 nan 0.000 0.433 121 V N -0.953 119.077 119.914 0.193 0.000 2.332 121 V HA -0.335 3.787 4.120 0.004 0.000 0.248 121 V C 2.344 178.648 176.094 0.351 0.000 1.055 121 V CA 1.779 64.224 62.300 0.241 0.000 1.038 121 V CB -0.721 31.255 31.823 0.254 0.000 0.651 121 V HN 0.304 nan 8.190 nan 0.000 0.450 122 Y N -0.201 120.195 120.300 0.160 0.000 2.165 122 Y HA -0.209 4.343 4.550 0.004 0.000 0.286 122 Y C 2.545 178.541 175.900 0.161 0.000 1.155 122 Y CA 1.242 59.429 58.100 0.145 0.000 1.164 122 Y CB -0.823 37.732 38.460 0.159 0.000 0.978 122 Y HN 0.235 nan 8.280 nan 0.000 0.513 123 M N -1.123 118.685 119.600 0.346 0.000 2.132 123 M HA -0.190 4.292 4.480 0.004 0.000 0.263 123 M C 2.170 178.632 176.300 0.270 0.000 1.065 123 M CA 1.622 57.101 55.300 0.299 0.000 1.122 123 M CB -0.638 32.150 32.600 0.314 0.000 1.365 123 M HN 0.164 nan 8.290 nan 0.000 0.411 124 I N 0.592 121.305 120.570 0.239 0.000 2.179 124 I HA -0.264 3.908 4.170 0.004 0.000 0.242 124 I C 2.805 179.063 176.117 0.236 0.000 1.088 124 I CA 1.372 62.801 61.300 0.215 0.000 1.357 124 I CB -0.578 37.523 38.000 0.168 0.000 1.051 124 I HN 0.261 nan 8.210 nan 0.000 0.409 125 A N 0.111 123.060 122.820 0.215 0.000 1.902 125 A HA -0.258 4.065 4.320 0.004 0.000 0.217 125 A C 2.233 179.989 177.584 0.288 0.000 1.181 125 A CA 1.608 53.786 52.037 0.236 0.000 0.623 125 A CB -0.608 18.475 19.000 0.137 0.000 0.818 125 A HN 0.482 nan 8.150 nan 0.000 0.443 126 Q N -1.193 118.736 119.800 0.214 0.000 2.119 126 Q HA -0.139 4.203 4.340 0.004 0.000 0.201 126 Q C 2.256 178.395 176.000 0.231 0.000 0.972 126 Q CA 1.576 57.486 55.803 0.179 0.000 0.847 126 Q CB -0.380 28.458 28.738 0.167 0.000 0.903 126 Q HN 0.762 nan 8.270 nan 0.000 0.433 127 C N 0.216 119.698 119.300 0.303 0.000 2.476 127 C HA -0.034 4.428 4.460 0.004 0.000 0.278 127 C C 2.498 177.728 174.990 0.400 0.000 1.274 127 C CA 0.256 59.523 59.018 0.415 0.000 1.713 127 C CB -0.909 27.131 27.740 0.501 0.000 2.039 127 C HN 0.494 nan 8.230 nan 0.000 0.484 128 L N 1.184 122.638 121.223 0.384 0.000 2.013 128 L HA -0.141 4.201 4.340 0.004 0.000 0.212 128 L C 2.794 179.922 176.870 0.430 0.000 1.073 128 L CA 2.003 57.089 54.840 0.410 0.000 0.753 128 L CB -1.362 40.921 42.059 0.372 0.000 0.890 128 L HN 0.539 nan 8.230 nan 0.000 0.432 129 G N -0.617 108.370 108.800 0.312 0.000 2.418 129 G HA2 -0.210 3.752 3.960 0.004 0.000 0.217 129 G HA3 -0.210 3.752 3.960 0.004 0.000 0.217 129 G C 1.795 176.631 174.900 -0.107 0.000 1.158 129 G CA 0.817 45.742 45.100 -0.293 0.000 0.771 129 G HN 0.475 nan 8.290 nan 0.000 0.545 130 A N 0.856 123.707 122.820 0.051 0.000 1.892 130 A HA -0.050 4.272 4.320 0.004 0.000 0.218 130 A C 2.419 180.024 177.584 0.036 0.000 1.188 130 A CA 1.529 53.605 52.037 0.066 0.000 0.631 130 A CB -0.440 18.652 19.000 0.153 0.000 0.822 130 A HN 0.383 nan 8.150 nan 0.000 0.447 131 I N -0.448 120.171 120.570 0.081 0.000 2.142 131 I HA -0.350 3.822 4.170 0.004 0.000 0.240 131 I C 2.610 178.732 176.117 0.009 0.000 1.078 131 I CA 1.458 62.780 61.300 0.037 0.000 1.343 131 I CB -0.535 37.507 38.000 0.069 0.000 1.046 131 I HN 0.425 nan 8.210 nan 0.000 0.405 132 C N 0.912 120.231 119.300 0.031 0.000 2.401 132 C HA -0.174 4.288 4.460 0.004 0.000 0.276 132 C C 2.952 177.896 174.990 -0.076 0.000 1.233 132 C CA 0.930 59.939 59.018 -0.015 0.000 1.753 132 C CB -2.005 25.736 27.740 0.002 0.000 2.029 132 C HN 0.709 nan 8.230 nan 0.000 0.478 133 G N 0.744 109.493 108.800 -0.084 0.000 2.514 133 G HA2 -0.210 3.753 3.960 0.004 0.000 0.217 133 G HA3 -0.210 3.753 3.960 0.004 0.000 0.217 133 G C 1.637 176.508 174.900 -0.049 0.000 1.198 133 G CA 1.606 46.670 45.100 -0.059 0.000 0.780 133 G HN 0.403 nan 8.290 nan 0.000 0.565 134 V N 1.946 121.821 119.914 -0.063 0.000 2.332 134 V HA -0.117 4.005 4.120 0.004 0.000 0.248 134 V C 3.189 179.178 176.094 -0.174 0.000 1.055 134 V CA 1.960 64.216 62.300 -0.073 0.000 1.038 134 V CB -1.435 30.381 31.823 -0.011 0.000 0.651 134 V HN 0.490 nan 8.190 nan 0.000 0.450 135 G N 0.257 108.970 108.800 -0.145 0.000 2.681 135 G HA2 -0.376 3.586 3.960 0.004 0.000 0.220 135 G HA3 -0.376 3.586 3.960 0.004 0.000 0.220 135 G C 1.568 176.331 174.900 -0.229 0.000 1.210 135 G CA 1.744 46.742 45.100 -0.169 0.000 0.783 135 G HN 0.451 nan 8.290 nan 0.000 0.609 136 L N 0.298 121.381 121.223 -0.232 0.000 2.127 136 L HA -0.038 4.304 4.340 0.004 0.000 0.211 136 L C 3.036 179.618 176.870 -0.480 0.000 1.089 136 L CA 1.177 55.774 54.840 -0.404 0.000 0.757 136 L CB -0.164 41.644 42.059 -0.418 0.000 0.899 136 L HN 0.142 nan 8.230 nan 0.000 0.434 137 V N -0.516 119.258 119.914 -0.234 0.000 2.307 137 V HA -0.300 3.822 4.120 0.004 0.000 0.245 137 V C 2.519 178.521 176.094 -0.153 0.000 1.045 137 V CA 2.012 64.219 62.300 -0.154 0.000 1.024 137 V CB -0.620 31.146 31.823 -0.094 0.000 0.651 137 V HN 0.510 nan 8.190 nan 0.000 0.449 138 K N 0.745 120.902 120.400 -0.405 0.000 2.032 138 K HA -0.198 4.124 4.320 0.004 0.000 0.209 138 K C 2.171 178.683 176.600 -0.147 0.000 1.048 138 K CA 1.697 57.692 56.287 -0.486 0.000 0.927 138 K CB -0.428 31.555 32.500 -0.861 0.000 0.712 138 K HN 0.383 nan 8.250 nan 0.000 0.441 139 A N 0.533 123.266 122.820 -0.145 0.000 1.986 139 A HA -0.156 4.167 4.320 0.004 0.000 0.220 139 A C 1.870 179.596 177.584 0.238 0.000 1.171 139 A CA 1.432 53.471 52.037 0.003 0.000 0.640 139 A CB -0.716 18.257 19.000 -0.045 0.000 0.811 139 A HN 0.502 nan 8.150 nan 0.000 0.451 140 F N -1.612 118.354 119.950 0.027 0.000 2.746 140 F HA 0.246 4.774 4.527 0.003 0.000 0.297 140 F C 1.282 177.116 175.800 0.057 0.000 1.113 140 F CA 0.318 58.350 58.000 0.053 0.000 1.367 140 F CB 0.324 39.385 39.000 0.103 0.000 1.111 140 F HN 0.320 nan 8.300 nan 0.000 0.590 141 M N -1.604 118.150 119.600 0.256 0.000 5.582 141 M HA 0.194 4.676 4.480 0.004 0.000 0.657 141 M C 0.166 176.592 176.300 0.210 0.000 2.410 141 M CA -0.143 55.281 55.300 0.206 0.000 0.300 141 M CB -0.134 32.590 32.600 0.207 0.000 1.456 141 M HN -0.160 nan 8.290 nan 0.000 0.702 142 K N 1.489 121.986 120.400 0.161 0.000 2.107 142 K HA -0.133 4.189 4.320 0.004 0.000 0.211 142 K C 1.659 178.376 176.600 0.196 0.000 1.049 142 K CA 2.671 59.053 56.287 0.158 0.000 0.927 142 K CB -0.197 32.359 32.500 0.093 0.000 0.714 142 K HN 0.747 nan 8.250 nan 0.000 0.452 143 G N 1.300 110.193 108.800 0.154 0.000 2.604 143 G HA2 -0.220 3.742 3.960 0.004 0.000 0.216 143 G HA3 -0.220 3.742 3.960 0.004 0.000 0.216 143 G C -0.986 174.010 174.900 0.160 0.000 1.265 143 G CA 0.983 46.160 45.100 0.129 0.000 0.804 143 G HN 0.357 nan 8.290 nan 0.000 0.579 144 P HA -0.164 nan 4.420 nan 0.000 0.218 144 P C 1.454 178.977 177.300 0.372 0.000 1.148 144 P CA 1.210 64.555 63.100 0.409 0.000 0.822 144 P CB -0.168 31.756 31.700 0.372 0.000 0.784 145 Y N 1.789 122.199 120.300 0.183 0.000 2.070 145 Y HA -0.232 4.321 4.550 0.004 0.000 0.280 145 Y C 2.219 178.222 175.900 0.172 0.000 1.148 145 Y CA 1.962 60.148 58.100 0.145 0.000 1.125 145 Y CB -0.872 37.651 38.460 0.105 0.000 0.975 145 Y HN -0.138 nan 8.280 nan 0.000 0.492 146 N N 0.212 119.109 118.700 0.328 0.000 2.142 146 N HA -0.205 4.537 4.740 0.004 0.000 0.186 146 N C 1.886 177.465 175.510 0.115 0.000 1.023 146 N CA 1.465 54.686 53.050 0.287 0.000 0.852 146 N CB -0.570 38.047 38.487 0.217 0.000 0.998 146 N HN 0.567 nan 8.380 nan 0.000 0.424 147 Q N -0.590 119.160 119.800 -0.082 0.000 2.135 147 Q HA -0.071 4.271 4.340 0.004 0.000 0.204 147 Q C 0.234 175.863 176.000 -0.619 0.000 0.981 147 Q CA 1.248 56.785 55.803 -0.444 0.000 0.856 147 Q CB 0.059 28.310 28.738 -0.811 0.000 0.902 147 Q HN 0.308 nan 8.270 nan 0.000 0.425 148 F N -1.862 118.040 119.950 -0.079 0.000 2.708 148 F HA 0.361 4.889 4.527 0.002 0.000 0.300 148 F C 0.953 176.583 175.800 -0.283 0.000 1.118 148 F CA 0.400 58.318 58.000 -0.137 0.000 1.307 148 F CB 1.434 40.365 39.000 -0.115 0.000 0.986 148 F HN 0.134 nan 8.300 nan 0.000 0.522 149 G N -0.671 107.909 108.800 -0.366 0.000 2.211 149 G HA2 -0.022 3.940 3.960 0.004 0.000 0.201 149 G HA3 -0.022 3.940 3.960 0.004 0.000 0.201 149 G C 1.168 175.097 174.900 -1.618 0.000 0.997 149 G CA -0.247 44.354 45.100 -0.832 0.000 0.652 149 G HN 0.986 nan 8.290 nan 0.000 0.500 150 G N -0.153 107.847 108.800 -1.332 0.000 2.166 150 G HA2 0.255 4.217 3.960 0.004 0.000 0.260 150 G HA3 0.255 4.217 3.960 0.004 0.000 0.260 150 G C 1.995 176.421 174.900 -0.790 0.000 0.986 150 G CA 1.185 45.276 45.100 -1.683 0.000 0.683 150 G HN 2.519 nan 8.290 nan 0.000 0.527 151 G N -1.573 106.903 108.800 -0.540 0.000 2.179 151 G HA2 0.147 4.109 3.960 0.004 0.000 0.260 151 G HA3 0.147 4.109 3.960 0.004 0.000 0.260 151 G C 0.942 175.666 174.900 -0.292 0.000 0.977 151 G CA 1.255 46.192 45.100 -0.273 0.000 0.641 151 G HN 2.323 nan 8.290 nan 0.000 0.533 152 A N -0.352 122.207 122.820 -0.435 0.000 2.366 152 A HA 0.615 4.937 4.320 0.004 0.000 0.249 152 A C 0.389 177.750 177.584 -0.372 0.000 1.084 152 A CA 0.394 52.209 52.037 -0.370 0.000 0.794 152 A CB 0.216 19.004 19.000 -0.354 0.000 1.034 152 A HN 0.567 nan 8.150 nan 0.000 0.491 153 N N -0.177 118.234 118.700 -0.480 0.000 2.479 153 N HA 0.541 5.283 4.740 0.004 0.000 0.285 153 N C -0.485 174.797 175.510 -0.380 0.000 1.075 153 N CA 0.163 52.812 53.050 -0.668 0.000 0.967 153 N CB 1.180 38.706 38.487 -1.601 0.000 1.137 153 N HN 0.796 nan 8.380 nan 0.000 0.472 154 S N -0.641 115.009 115.700 -0.083 0.000 2.615 154 S HA 0.361 4.833 4.470 0.004 0.000 0.269 154 S C -0.874 173.833 174.600 0.179 0.000 1.161 154 S CA -1.049 57.263 58.200 0.187 0.000 0.817 154 S CB 0.630 63.885 63.200 0.092 0.000 1.131 154 S HN 0.138 nan 8.310 nan 0.000 0.467 155 V N 1.617 121.612 119.914 0.135 0.000 2.485 155 V HA 0.491 4.614 4.120 0.004 0.000 0.287 155 V C 1.001 177.147 176.094 0.087 0.000 1.022 155 V CA 0.267 62.609 62.300 0.070 0.000 1.067 155 V CB -0.373 31.488 31.823 0.063 0.000 0.967 155 V HN 1.124 nan 8.190 nan 0.000 0.479 156 A N 5.820 128.690 122.820 0.083 0.000 2.322 156 A HA 0.638 4.960 4.320 0.004 0.000 0.269 156 A C -0.247 177.489 177.584 0.253 0.000 1.094 156 A CA -0.656 51.466 52.037 0.142 0.000 0.807 156 A CB 0.292 19.358 19.000 0.110 0.000 1.047 156 A HN 0.660 nan 8.150 nan 0.000 0.487 157 L N 1.461 122.785 121.223 0.169 0.000 2.513 157 L HA 0.387 4.729 4.340 0.004 0.000 0.272 157 L C 1.441 178.357 176.870 0.077 0.000 1.187 157 L CA 2.096 57.004 54.840 0.112 0.000 0.895 157 L CB 0.061 42.158 42.059 0.063 0.000 1.147 157 L HN 1.318 nan 8.230 nan 0.000 0.483 158 G N 2.576 111.368 108.800 -0.014 0.000 2.192 158 G HA2 -0.210 3.752 3.960 0.004 0.000 0.193 158 G HA3 -0.210 3.752 3.960 0.004 0.000 0.193 158 G C -0.256 174.401 174.900 -0.404 0.000 0.999 158 G CA -0.258 44.696 45.100 -0.242 0.000 0.659 158 G HN 0.481 nan 8.290 nan 0.000 0.503 159 Y N 0.470 120.774 120.300 0.006 0.000 2.553 159 Y HA 0.575 5.126 4.550 0.003 0.000 0.347 159 Y C 0.233 176.138 175.900 0.008 0.000 1.019 159 Y CA -0.681 57.420 58.100 0.002 0.000 1.032 159 Y CB 1.502 39.959 38.460 -0.006 0.000 1.284 159 Y HN 0.365 nan 8.280 nan 0.000 0.466 160 N N -0.424 118.376 118.700 0.166 0.000 2.592 160 N HA 0.425 5.167 4.740 0.004 0.000 0.292 160 N C -0.002 175.559 175.510 0.086 0.000 1.260 160 N CA -1.094 52.020 53.050 0.107 0.000 0.910 160 N CB 1.645 40.179 38.487 0.079 0.000 1.257 160 N HN 0.438 nan 8.380 nan 0.000 0.569 161 K N -0.595 119.854 120.400 0.082 0.000 2.147 161 K HA -0.105 4.217 4.320 0.004 0.000 0.205 161 K C 1.790 178.408 176.600 0.031 0.000 1.049 161 K CA 1.513 57.836 56.287 0.061 0.000 0.936 161 K CB -0.483 32.126 32.500 0.182 0.000 0.722 161 K HN 0.755 nan 8.250 nan 0.000 0.446 162 G N 0.896 109.733 108.800 0.063 0.000 2.403 162 G HA2 -0.179 3.783 3.960 0.004 0.000 0.216 162 G HA3 -0.179 3.783 3.960 0.004 0.000 0.216 162 G C 1.504 176.415 174.900 0.017 0.000 1.154 162 G CA 0.817 45.948 45.100 0.053 0.000 0.784 162 G HN 0.174 nan 8.290 nan 0.000 0.538 163 T N 1.786 116.359 114.554 0.030 0.000 2.701 163 T HA 0.020 4.372 4.350 0.004 0.000 0.263 163 T C 2.863 177.537 174.700 -0.044 0.000 1.040 163 T CA 1.542 63.657 62.100 0.024 0.000 1.147 163 T CB -0.489 68.442 68.868 0.104 0.000 0.865 163 T HN 0.340 nan 8.240 nan 0.000 0.426 164 A N 1.285 124.060 122.820 -0.075 0.000 1.903 164 A HA -0.133 4.189 4.320 0.004 0.000 0.219 164 A C 2.276 179.734 177.584 -0.210 0.000 1.191 164 A CA 1.844 53.781 52.037 -0.168 0.000 0.638 164 A CB -0.950 17.928 19.000 -0.203 0.000 0.823 164 A HN 0.448 nan 8.150 nan 0.000 0.451 165 L N -0.398 120.702 121.223 -0.206 0.000 2.093 165 L HA 0.055 4.397 4.340 0.004 0.000 0.208 165 L C 2.404 179.206 176.870 -0.112 0.000 1.085 165 L CA 2.154 56.860 54.840 -0.223 0.000 0.755 165 L CB -0.807 41.143 42.059 -0.181 0.000 0.904 165 L HN 0.299 nan 8.230 nan 0.000 0.435 166 G N -0.901 107.858 108.800 -0.069 0.000 2.421 166 G HA2 -0.269 3.693 3.960 0.004 0.000 0.216 166 G HA3 -0.269 3.693 3.960 0.004 0.000 0.216 166 G C 1.635 176.502 174.900 -0.055 0.000 1.171 166 G CA 0.770 45.843 45.100 -0.046 0.000 0.775 166 G HN 0.607 nan 8.290 nan 0.000 0.543 167 A N 0.705 123.480 122.820 -0.074 0.000 1.917 167 A HA -0.103 4.219 4.320 0.004 0.000 0.219 167 A C 2.248 179.789 177.584 -0.072 0.000 1.182 167 A CA 2.085 54.071 52.037 -0.084 0.000 0.633 167 A CB -0.345 18.578 19.000 -0.128 0.000 0.819 167 A HN 0.333 nan 8.150 nan 0.000 0.448 168 E N -0.393 119.758 120.200 -0.082 0.000 2.107 168 E HA -0.085 4.267 4.350 0.004 0.000 0.191 168 E C 2.035 178.637 176.600 0.003 0.000 0.982 168 E CA 0.864 57.233 56.400 -0.051 0.000 0.809 168 E CB -0.332 29.308 29.700 -0.100 0.000 0.756 168 E HN 0.738 nan 8.360 nan 0.000 0.459 169 I N 1.160 121.732 120.570 0.003 0.000 2.142 169 I HA -0.253 3.919 4.170 0.004 0.000 0.240 169 I C 2.533 178.705 176.117 0.092 0.000 1.078 169 I CA 0.819 62.155 61.300 0.059 0.000 1.343 169 I CB -0.152 37.870 38.000 0.037 0.000 1.046 169 I HN 0.105 nan 8.210 nan 0.000 0.405 170 I N 0.946 121.537 120.570 0.034 0.000 2.315 170 I HA -0.174 3.998 4.170 0.004 0.000 0.248 170 I C 2.392 178.575 176.117 0.110 0.000 1.117 170 I CA 1.728 63.053 61.300 0.042 0.000 1.404 170 I CB -0.962 37.019 38.000 -0.032 0.000 1.071 170 I HN 0.233 nan 8.210 nan 0.000 0.419 171 G N -0.390 108.444 108.800 0.056 0.000 2.408 171 G HA2 -0.204 3.758 3.960 0.004 0.000 0.217 171 G HA3 -0.204 3.758 3.960 0.004 0.000 0.217 171 G C 1.494 176.446 174.900 0.087 0.000 1.150 171 G CA 1.156 46.282 45.100 0.043 0.000 0.776 171 G HN 0.379 nan 8.290 nan 0.000 0.542 172 T N 0.302 114.923 114.554 0.111 0.000 3.043 172 T HA 0.039 4.392 4.350 0.004 0.000 0.263 172 T C 1.808 176.603 174.700 0.157 0.000 1.094 172 T CA 0.337 62.507 62.100 0.117 0.000 1.127 172 T CB -0.127 68.816 68.868 0.125 0.000 0.905 172 T HN 0.264 nan 8.240 nan 0.000 0.490 173 F N 2.112 122.104 119.950 0.070 0.000 2.102 173 F HA -0.117 4.412 4.527 0.003 0.000 0.298 173 F C 2.199 178.084 175.800 0.141 0.000 1.105 173 F CA 0.926 58.980 58.000 0.089 0.000 1.239 173 F CB -0.518 38.495 39.000 0.022 0.000 0.991 173 F HN -0.119 nan 8.300 nan 0.000 0.474 174 V N 0.844 120.929 119.914 0.285 0.000 2.282 174 V HA -0.325 3.797 4.120 0.004 0.000 0.249 174 V C 2.392 178.562 176.094 0.126 0.000 1.057 174 V CA 1.986 64.428 62.300 0.236 0.000 1.032 174 V CB -0.955 30.981 31.823 0.189 0.000 0.645 174 V HN 0.507 nan 8.190 nan 0.000 0.447 175 L N 0.115 121.388 121.223 0.083 0.000 1.989 175 L HA -0.132 4.210 4.340 0.004 0.000 0.211 175 L C 2.272 179.138 176.870 -0.007 0.000 1.071 175 L CA 2.167 57.033 54.840 0.043 0.000 0.749 175 L CB -0.592 41.494 42.059 0.045 0.000 0.890 175 L HN 0.141 nan 8.230 nan 0.000 0.431 176 V N -1.065 118.834 119.914 -0.025 0.000 2.719 176 V HA -0.212 3.910 4.120 0.004 0.000 0.252 176 V C 2.223 178.324 176.094 0.012 0.000 1.065 176 V CA 1.313 63.576 62.300 -0.062 0.000 1.086 176 V CB -1.011 30.797 31.823 -0.024 0.000 0.700 176 V HN 0.630 nan 8.190 nan 0.000 0.467 177 Y N 2.080 122.256 120.300 -0.207 0.000 2.181 177 Y HA -0.241 4.311 4.550 0.003 0.000 0.288 177 Y C 2.534 178.441 175.900 0.012 0.000 1.146 177 Y CA 2.163 60.175 58.100 -0.147 0.000 1.164 177 Y CB -0.815 37.442 38.460 -0.338 0.000 0.982 177 Y HN 0.253 nan 8.280 nan 0.000 0.515 178 T N -0.347 114.113 114.554 -0.156 0.000 2.867 178 T HA -0.122 4.230 4.350 0.004 0.000 0.268 178 T C 2.176 176.795 174.700 -0.136 0.000 1.057 178 T CA 1.366 63.345 62.100 -0.201 0.000 1.136 178 T CB -0.678 68.141 68.868 -0.081 0.000 0.874 178 T HN 0.201 nan 8.240 nan 0.000 0.466 179 V N 0.800 120.634 119.914 -0.133 0.000 2.295 179 V HA -0.121 4.001 4.120 0.004 0.000 0.246 179 V C 2.093 178.039 176.094 -0.248 0.000 1.049 179 V CA 1.617 63.794 62.300 -0.204 0.000 1.024 179 V CB -0.676 30.957 31.823 -0.316 0.000 0.648 179 V HN 0.393 nan 8.190 nan 0.000 0.447 180 F N 0.953 120.799 119.950 -0.174 0.000 2.171 180 F HA -0.137 4.392 4.527 0.003 0.000 0.300 180 F C 2.614 178.344 175.800 -0.118 0.000 1.090 180 F CA 1.725 59.586 58.000 -0.231 0.000 1.293 180 F CB -0.669 38.123 39.000 -0.346 0.000 1.013 180 F HN 0.108 nan 8.300 nan 0.000 0.486 181 S N -0.457 115.265 115.700 0.037 0.000 2.481 181 S HA 0.008 4.480 4.470 0.004 0.000 0.231 181 S C 1.972 176.561 174.600 -0.018 0.000 0.996 181 S CA 0.696 58.889 58.200 -0.012 0.000 0.942 181 S CB -0.413 62.699 63.200 -0.146 0.000 0.768 181 S HN 0.311 nan 8.310 nan 0.000 0.520 182 A N 1.880 124.678 122.820 -0.037 0.000 2.275 182 A HA 0.228 4.550 4.320 0.004 0.000 0.212 182 A C 1.156 178.734 177.584 -0.010 0.000 1.201 182 A CA -0.034 51.990 52.037 -0.021 0.000 0.843 182 A CB -0.616 18.371 19.000 -0.022 0.000 0.873 182 A HN 0.459 nan 8.150 nan 0.000 0.492 183 T N -0.604 113.945 114.554 -0.008 0.000 2.901 183 T HA 0.295 4.647 4.350 0.004 0.000 0.301 183 T C -0.386 174.331 174.700 0.028 0.000 1.012 183 T CA -0.492 61.611 62.100 0.004 0.000 1.135 183 T CB 1.243 70.119 68.868 0.014 0.000 0.936 183 T HN 0.220 nan 8.240 nan 0.000 0.539 184 D N 3.571 123.987 120.400 0.028 0.000 2.277 184 D HA 0.206 4.848 4.640 0.004 0.000 0.249 184 D C -1.230 175.093 176.300 0.039 0.000 1.134 184 D CA -2.424 51.596 54.000 0.032 0.000 0.863 184 D CB 1.699 42.515 40.800 0.028 0.000 1.143 184 D HN 0.298 nan 8.370 nan 0.000 0.458 185 P HA 0.044 nan 4.420 nan 0.000 0.240 185 P C 0.453 177.773 177.300 0.035 0.000 1.190 185 P CA 0.558 63.682 63.100 0.041 0.000 0.781 185 P CB 0.617 32.339 31.700 0.037 0.000 0.931 186 K N -0.965 119.455 120.400 0.033 0.000 2.354 186 K HA 0.171 4.494 4.320 0.004 0.000 0.194 186 K C 1.069 177.694 176.600 0.041 0.000 1.045 186 K CA 0.133 56.440 56.287 0.033 0.000 1.026 186 K CB 0.540 33.056 32.500 0.026 0.000 0.866 186 K HN 0.028 nan 8.250 nan 0.000 0.530 187 R N 0.516 121.039 120.500 0.039 0.000 2.637 187 R HA 0.432 4.774 4.340 0.004 0.000 0.291 187 R C -0.770 175.556 176.300 0.043 0.000 0.963 187 R CA -0.340 55.782 56.100 0.037 0.000 0.901 187 R CB 2.177 32.492 30.300 0.024 0.000 1.160 187 R HN -0.103 nan 8.270 nan 0.000 0.457 188 S N 0.394 116.119 115.700 0.042 0.000 2.632 188 S HA 0.637 5.109 4.470 0.004 0.000 0.289 188 S C -0.704 173.913 174.600 0.027 0.000 1.115 188 S CA -0.745 57.483 58.200 0.047 0.000 0.889 188 S CB 2.025 65.264 63.200 0.065 0.000 1.116 188 S HN 0.711 nan 8.310 nan 0.000 0.486 189 A N 1.187 124.024 122.820 0.029 0.000 2.313 189 A HA 0.517 4.839 4.320 0.004 0.000 0.261 189 A C 0.409 178.008 177.584 0.025 0.000 1.090 189 A CA -0.290 51.760 52.037 0.021 0.000 0.807 189 A CB 0.053 19.069 19.000 0.028 0.000 1.055 189 A HN 0.812 nan 8.150 nan 0.000 0.492 190 R N 0.541 121.064 120.500 0.039 0.000 2.583 190 R HA -0.006 4.336 4.340 0.004 0.000 0.274 190 R C -0.634 175.706 176.300 0.067 0.000 0.998 190 R CA 0.823 56.962 56.100 0.063 0.000 1.081 190 R CB -0.155 30.213 30.300 0.113 0.000 0.940 190 R HN 0.796 nan 8.270 nan 0.000 0.413 191 D N 1.135 121.560 120.400 0.041 0.000 2.737 191 D HA -0.199 4.443 4.640 0.004 0.000 0.233 191 D C -0.697 175.574 176.300 -0.048 0.000 1.155 191 D CA 1.792 55.801 54.000 0.016 0.000 0.667 191 D CB -0.893 39.965 40.800 0.096 0.000 1.060 191 D HN 0.606 nan 8.370 nan 0.000 0.427 192 S N -1.568 114.074 115.700 -0.097 0.000 2.671 192 S HA 0.515 4.987 4.470 0.004 0.000 0.277 192 S C -0.016 174.469 174.600 -0.192 0.000 1.165 192 S CA -0.820 57.295 58.200 -0.141 0.000 0.822 192 S CB 2.048 65.223 63.200 -0.042 0.000 1.150 192 S HN 0.067 nan 8.310 nan 0.000 0.479 193 H N -0.035 119.032 119.070 -0.005 0.000 2.528 193 H HA 0.392 4.950 4.556 0.003 0.000 0.282 193 H C -0.363 174.972 175.328 0.011 0.000 1.097 193 H CA 0.025 56.074 56.048 0.002 0.000 1.121 193 H CB 0.320 30.078 29.762 -0.006 0.000 1.590 193 H HN 0.346 nan 8.280 nan 0.000 0.553 194 V N 3.768 123.743 119.914 0.102 0.000 2.455 194 V HA 0.140 4.262 4.120 0.004 0.000 0.273 194 V C -2.024 174.127 176.094 0.095 0.000 1.045 194 V CA -1.606 60.754 62.300 0.100 0.000 0.976 194 V CB 1.151 33.031 31.823 0.094 0.000 0.993 194 V HN 0.090 nan 8.190 nan 0.000 0.475 195 P HA 0.202 nan 4.420 nan 0.000 0.268 195 P C 0.017 177.353 177.300 0.060 0.000 1.204 195 P CA -0.133 63.007 63.100 0.066 0.000 0.768 195 P CB 0.537 32.264 31.700 0.045 0.000 0.842 196 I N 2.867 123.461 120.570 0.039 0.000 2.836 196 I HA 0.042 4.214 4.170 0.004 0.000 0.285 196 I C 0.333 176.462 176.117 0.021 0.000 1.174 196 I CA 0.486 61.799 61.300 0.022 0.000 1.405 196 I CB 0.158 38.163 38.000 0.008 0.000 1.385 196 I HN 0.096 nan 8.210 nan 0.000 0.594 197 L N 5.527 126.760 121.223 0.018 0.000 2.381 197 L HA 0.567 4.909 4.340 0.004 0.000 0.268 197 L C -0.177 176.715 176.870 0.037 0.000 0.997 197 L CA -1.015 53.835 54.840 0.018 0.000 0.818 197 L CB 1.807 43.876 42.059 0.016 0.000 1.310 197 L HN 0.588 nan 8.230 nan 0.000 0.416 198 A N 4.181 127.030 122.820 0.048 0.000 2.438 198 A HA 0.370 4.692 4.320 0.004 0.000 0.280 198 A C -1.586 176.079 177.584 0.135 0.000 1.160 198 A CA -1.025 51.064 52.037 0.087 0.000 0.821 198 A CB -0.177 18.862 19.000 0.064 0.000 1.101 198 A HN 0.578 nan 8.150 nan 0.000 0.515 199 P HA -0.130 nan 4.420 nan 0.000 0.218 199 P C 1.486 179.052 177.300 0.443 0.000 1.152 199 P CA 0.492 63.781 63.100 0.316 0.000 0.826 199 P CB 0.182 32.109 31.700 0.379 0.000 0.790 200 L N 1.395 122.860 121.223 0.402 0.000 2.027 200 L HA 0.020 4.362 4.340 0.004 0.000 0.206 200 L C -0.741 176.225 176.870 0.161 0.000 1.074 200 L CA 2.439 57.379 54.840 0.166 0.000 0.745 200 L CB -2.282 39.708 42.059 -0.114 0.000 0.898 200 L HN -0.030 nan 8.230 nan 0.000 0.433 201 P HA -0.174 nan 4.420 nan 0.000 0.216 201 P C 2.043 179.428 177.300 0.141 0.000 1.150 201 P CA 1.773 64.926 63.100 0.089 0.000 0.837 201 P CB -0.037 31.675 31.700 0.020 0.000 0.786 202 I N -0.098 120.550 120.570 0.130 0.000 2.163 202 I HA -0.146 4.026 4.170 0.004 0.000 0.240 202 I C 2.769 178.981 176.117 0.159 0.000 1.081 202 I CA 1.720 63.087 61.300 0.111 0.000 1.353 202 I CB -1.486 36.556 38.000 0.069 0.000 1.054 202 I HN -0.023 nan 8.210 nan 0.000 0.407 203 G N 0.819 109.755 108.800 0.225 0.000 2.529 203 G HA2 -0.310 3.652 3.960 0.004 0.000 0.219 203 G HA3 -0.310 3.652 3.960 0.004 0.000 0.219 203 G C 1.604 176.627 174.900 0.205 0.000 1.177 203 G CA 0.940 46.183 45.100 0.238 0.000 0.773 203 G HN 0.229 nan 8.290 nan 0.000 0.573 204 F N 1.810 121.827 119.950 0.113 0.000 2.171 204 F HA 0.087 4.617 4.527 0.004 0.000 0.300 204 F C 3.021 178.882 175.800 0.102 0.000 1.090 204 F CA 0.978 59.059 58.000 0.134 0.000 1.293 204 F CB -0.285 38.767 39.000 0.086 0.000 1.013 204 F HN 0.250 nan 8.300 nan 0.000 0.486 205 A N -0.324 122.635 122.820 0.233 0.000 1.883 205 A HA -0.178 4.145 4.320 0.004 0.000 0.217 205 A C 2.372 180.027 177.584 0.118 0.000 1.186 205 A CA 2.073 54.193 52.037 0.138 0.000 0.624 205 A CB -1.293 17.768 19.000 0.103 0.000 0.822 205 A HN 0.171 nan 8.150 nan 0.000 0.444 206 V N -0.941 119.061 119.914 0.147 0.000 2.287 206 V HA -0.256 3.866 4.120 0.004 0.000 0.248 206 V C 2.288 178.528 176.094 0.243 0.000 1.053 206 V CA 2.244 64.664 62.300 0.201 0.000 1.027 206 V CB -0.987 30.955 31.823 0.198 0.000 0.646 206 V HN 0.637 nan 8.190 nan 0.000 0.447 207 F N 0.462 120.349 119.950 -0.105 0.000 2.069 207 F HA -0.218 4.311 4.527 0.003 0.000 0.298 207 F C 2.399 178.078 175.800 -0.203 0.000 1.113 207 F CA 1.855 59.676 58.000 -0.297 0.000 1.214 207 F CB -0.519 38.061 39.000 -0.700 0.000 0.978 207 F HN 0.048 nan 8.300 nan 0.000 0.474 208 M N -0.243 119.165 119.600 -0.320 0.000 2.149 208 M HA -0.163 4.319 4.480 0.004 0.000 0.261 208 M C 2.212 178.395 176.300 -0.195 0.000 1.064 208 M CA 1.194 56.275 55.300 -0.364 0.000 1.102 208 M CB -1.516 30.991 32.600 -0.155 0.000 1.369 208 M HN 0.101 nan 8.290 nan 0.000 0.408 209 V N -0.915 118.961 119.914 -0.064 0.000 2.488 209 V HA -0.212 3.910 4.120 0.004 0.000 0.246 209 V C 2.365 178.386 176.094 -0.121 0.000 1.046 209 V CA 1.286 63.546 62.300 -0.066 0.000 1.053 209 V CB -0.903 30.903 31.823 -0.029 0.000 0.679 209 V HN 0.446 nan 8.190 nan 0.000 0.458 210 H N -0.133 118.855 119.070 -0.138 0.000 2.387 210 H HA -0.096 4.462 4.556 0.003 0.000 0.299 210 H C 2.295 177.523 175.328 -0.167 0.000 1.099 210 H CA 1.674 57.629 56.048 -0.155 0.000 1.315 210 H CB -0.011 29.690 29.762 -0.102 0.000 1.380 210 H HN 0.341 nan 8.280 nan 0.000 0.513 211 L N 0.007 121.157 121.223 -0.121 0.000 2.201 211 L HA -0.111 4.231 4.340 0.004 0.000 0.212 211 L C 2.713 179.504 176.870 -0.130 0.000 1.105 211 L CA 0.823 55.563 54.840 -0.167 0.000 0.775 211 L CB -0.234 41.641 42.059 -0.307 0.000 0.913 211 L HN 0.223 nan 8.230 nan 0.000 0.440 212 A N -1.320 121.421 122.820 -0.132 0.000 2.044 212 A HA -0.006 4.316 4.320 0.004 0.000 0.213 212 A C 2.149 179.659 177.584 -0.124 0.000 1.169 212 A CA 1.171 53.143 52.037 -0.109 0.000 0.724 212 A CB -0.182 18.761 19.000 -0.096 0.000 0.840 212 A HN 0.284 nan 8.150 nan 0.000 0.463 213 T N -0.372 114.083 114.554 -0.165 0.000 3.014 213 T HA 0.230 4.582 4.350 0.004 0.000 0.250 213 T C 1.602 176.166 174.700 -0.227 0.000 1.060 213 T CA 0.061 62.037 62.100 -0.207 0.000 1.040 213 T CB -0.120 68.607 68.868 -0.235 0.000 0.971 213 T HN 0.320 nan 8.240 nan 0.000 0.497 214 I N 1.949 122.403 120.570 -0.193 0.000 2.163 214 I HA -0.128 4.044 4.170 0.004 0.000 0.243 214 I C -0.754 175.280 176.117 -0.138 0.000 1.085 214 I CA 1.470 62.672 61.300 -0.163 0.000 1.347 214 I CB -1.205 36.741 38.000 -0.090 0.000 1.044 214 I HN 0.143 nan 8.210 nan 0.000 0.408 215 P HA -0.146 nan 4.420 nan 0.000 0.220 215 P C 1.548 178.704 177.300 -0.241 0.000 1.144 215 P CA 1.521 64.577 63.100 -0.074 0.000 0.800 215 P CB 0.044 31.748 31.700 0.007 0.000 0.772 216 I N -2.239 118.086 120.570 -0.409 0.000 2.556 216 I HA -0.028 4.144 4.170 0.004 0.000 0.251 216 I C 1.610 177.483 176.117 -0.406 0.000 1.105 216 I CA 1.693 62.540 61.300 -0.755 0.000 1.436 216 I CB -0.365 37.209 38.000 -0.711 0.000 1.139 216 I HN -0.014 nan 8.210 nan 0.000 0.438 217 T N -3.264 111.150 114.554 -0.233 0.000 3.262 217 T HA 0.396 4.748 4.350 0.004 0.000 0.300 217 T C 1.278 175.888 174.700 -0.150 0.000 0.959 217 T CA 0.324 62.372 62.100 -0.086 0.000 0.936 217 T CB 0.729 69.660 68.868 0.104 0.000 1.169 217 T HN 0.460 nan 8.240 nan 0.000 0.532 218 G N 1.591 110.272 108.800 -0.199 0.000 2.245 218 G HA2 -0.252 3.710 3.960 0.004 0.000 0.264 218 G HA3 -0.252 3.710 3.960 0.004 0.000 0.264 218 G C 0.373 175.045 174.900 -0.380 0.000 0.985 218 G CA 0.248 45.199 45.100 -0.249 0.000 0.625 218 G HN 1.716 nan 8.290 nan 0.000 0.536 219 T N -1.635 112.682 114.554 -0.395 0.000 1.058 219 T HA 0.179 4.531 4.350 0.004 0.000 0.720 219 T C 1.458 175.864 174.700 -0.489 0.000 0.979 219 T CA 1.407 63.175 62.100 -0.553 0.000 3.809 219 T CB -1.333 66.834 68.868 -1.168 0.000 2.164 219 T HN 1.829 nan 8.240 nan 0.000 0.397 220 G N 2.216 110.858 108.800 -0.264 0.000 2.682 220 G HA2 0.464 4.426 3.960 0.004 0.000 0.221 220 G HA3 0.464 4.426 3.960 0.004 0.000 0.221 220 G C 1.406 176.241 174.900 -0.108 0.000 1.386 220 G CA 0.428 45.404 45.100 -0.207 0.000 0.909 220 G HN 2.029 nan 8.290 nan 0.000 0.558 221 I N -1.275 119.285 120.570 -0.017 0.000 6.104 221 I HA -0.261 3.911 4.170 0.004 0.000 0.150 221 I C -0.680 175.461 176.117 0.041 0.000 1.789 221 I CA 1.209 62.519 61.300 0.016 0.000 2.209 221 I CB -1.668 36.327 38.000 -0.009 0.000 3.373 221 I HN 0.271 nan 8.210 nan 0.000 0.234 222 N N 0.544 119.254 118.700 0.016 0.000 2.875 222 N HA 0.334 5.077 4.740 0.004 0.000 0.253 222 N C -2.073 173.378 175.510 -0.098 0.000 1.296 222 N CA -1.319 51.746 53.050 0.026 0.000 0.816 222 N CB 1.474 40.056 38.487 0.157 0.000 1.504 222 N HN -0.179 nan 8.380 nan 0.000 0.582 223 P HA -0.086 nan 4.420 nan 0.000 0.216 223 P C 1.100 178.108 177.300 -0.487 0.000 1.153 223 P CA 1.582 64.225 63.100 -0.762 0.000 0.858 223 P CB 0.334 31.203 31.700 -1.384 0.000 0.789 224 A N -0.065 122.645 122.820 -0.183 0.000 1.933 224 A HA -0.213 4.109 4.320 0.004 0.000 0.218 224 A C 2.422 180.092 177.584 0.144 0.000 1.175 224 A CA 1.392 53.488 52.037 0.098 0.000 0.628 224 A CB -1.057 18.037 19.000 0.157 0.000 0.814 224 A HN 0.011 nan 8.150 nan 0.000 0.444 225 R N 0.149 120.705 120.500 0.094 0.000 2.075 225 R HA -0.065 4.277 4.340 0.004 0.000 0.232 225 R C 2.102 178.382 176.300 -0.033 0.000 1.126 225 R CA 1.942 58.078 56.100 0.060 0.000 0.963 225 R CB -0.630 29.744 30.300 0.124 0.000 0.858 225 R HN 0.454 nan 8.270 nan 0.000 0.435 226 S N 0.882 116.525 115.700 -0.096 0.000 2.348 226 S HA -0.131 4.341 4.470 0.004 0.000 0.221 226 S C 1.581 176.187 174.600 0.011 0.000 1.033 226 S CA 1.359 59.450 58.200 -0.182 0.000 1.010 226 S CB -0.543 62.507 63.200 -0.250 0.000 0.891 226 S HN 0.365 nan 8.310 nan 0.000 0.442 227 F N 2.563 122.528 119.950 0.025 0.000 2.065 227 F HA -0.117 4.412 4.527 0.004 0.000 0.298 227 F C 2.369 178.238 175.800 0.115 0.000 1.112 227 F CA 1.436 59.562 58.000 0.210 0.000 1.212 227 F CB -1.177 38.102 39.000 0.464 0.000 0.975 227 F HN 0.231 nan 8.300 nan 0.000 0.476 228 G N -0.634 108.208 108.800 0.070 0.000 2.440 228 G HA2 -0.251 3.711 3.960 0.004 0.000 0.218 228 G HA3 -0.251 3.711 3.960 0.004 0.000 0.218 228 G C 1.815 176.663 174.900 -0.086 0.000 1.154 228 G CA 1.062 46.130 45.100 -0.053 0.000 0.767 228 G HN 0.652 nan 8.290 nan 0.000 0.552 229 A N 1.076 123.850 122.820 -0.076 0.000 1.898 229 A HA 0.337 4.659 4.320 0.004 0.000 0.216 229 A C 2.832 180.353 177.584 -0.104 0.000 1.181 229 A CA 2.106 54.108 52.037 -0.060 0.000 0.620 229 A CB -0.790 18.138 19.000 -0.119 0.000 0.819 229 A HN 0.816 nan 8.150 nan 0.000 0.442 230 A N -0.467 122.188 122.820 -0.276 0.000 1.908 230 A HA -0.056 4.266 4.320 0.004 0.000 0.218 230 A C 2.237 179.474 177.584 -0.579 0.000 1.181 230 A CA 1.929 53.587 52.037 -0.632 0.000 0.627 230 A CB -0.956 17.472 19.000 -0.954 0.000 0.818 230 A HN 0.388 nan 8.150 nan 0.000 0.445 231 V N 0.298 120.015 119.914 -0.328 0.000 2.295 231 V HA -0.218 3.904 4.120 0.004 0.000 0.246 231 V C 2.409 178.547 176.094 0.073 0.000 1.049 231 V CA 1.798 64.090 62.300 -0.012 0.000 1.024 231 V CB -0.525 31.165 31.823 -0.221 0.000 0.648 231 V HN 0.518 nan 8.190 nan 0.000 0.447 232 I N -1.167 119.429 120.570 0.044 0.000 2.333 232 I HA -0.113 4.059 4.170 0.004 0.000 0.246 232 I C 2.273 178.541 176.117 0.251 0.000 1.106 232 I CA 1.554 62.910 61.300 0.094 0.000 1.411 232 I CB -1.118 36.888 38.000 0.010 0.000 1.082 232 I HN 0.307 nan 8.210 nan 0.000 0.420 233 F N 2.378 122.421 119.950 0.155 0.000 2.186 233 F HA -0.133 4.396 4.527 0.003 0.000 0.299 233 F C 1.348 177.200 175.800 0.086 0.000 1.090 233 F CA 0.885 58.977 58.000 0.154 0.000 1.307 233 F CB -0.265 38.720 39.000 -0.025 0.000 1.019 233 F HN 0.227 nan 8.300 nan 0.000 0.489 234 N N 0.637 119.386 118.700 0.082 0.000 2.725 234 N HA -0.224 4.518 4.740 0.004 0.000 0.251 234 N C -0.468 175.064 175.510 0.037 0.000 1.031 234 N CA 0.800 53.953 53.050 0.172 0.000 0.720 234 N CB -1.246 37.348 38.487 0.177 0.000 0.930 234 N HN 0.442 nan 8.380 nan 0.000 0.543 235 S N -0.785 114.867 115.700 -0.080 0.000 2.638 235 S HA 0.497 4.969 4.470 0.004 0.000 0.298 235 S C 1.211 175.926 174.600 0.193 0.000 1.111 235 S CA -0.642 57.519 58.200 -0.066 0.000 1.027 235 S CB 1.380 64.464 63.200 -0.193 0.000 1.064 235 S HN 0.217 nan 8.310 nan 0.000 0.525 236 N N 1.677 120.484 118.700 0.179 0.000 2.207 236 N HA -0.035 4.707 4.740 0.004 0.000 0.182 236 N C 1.537 177.185 175.510 0.231 0.000 1.020 236 N CA 0.423 53.621 53.050 0.248 0.000 0.858 236 N CB -0.374 38.205 38.487 0.153 0.000 0.991 236 N HN 0.565 nan 8.380 nan 0.000 0.427 237 K N 1.574 122.073 120.400 0.165 0.000 2.052 237 K HA -0.120 4.202 4.320 0.004 0.000 0.215 237 K C 1.884 178.592 176.600 0.179 0.000 1.053 237 K CA 1.030 57.413 56.287 0.161 0.000 0.934 237 K CB -0.714 31.869 32.500 0.138 0.000 0.717 237 K HN -0.035 nan 8.250 nan 0.000 0.450 238 V N -0.683 119.319 119.914 0.147 0.000 2.515 238 V HA -0.215 3.907 4.120 0.004 0.000 0.250 238 V C 1.894 178.008 176.094 0.033 0.000 1.058 238 V CA 1.635 63.971 62.300 0.059 0.000 1.064 238 V CB -0.391 31.441 31.823 0.016 0.000 0.675 238 V HN 0.396 nan 8.190 nan 0.000 0.461 239 W N -0.663 120.750 121.300 0.188 0.000 2.658 239 W HA -0.002 4.660 4.660 0.004 0.000 0.263 239 W C 2.176 178.828 176.519 0.222 0.000 1.274 239 W CA 0.294 57.758 57.345 0.200 0.000 1.343 239 W CB -0.019 29.530 29.460 0.148 0.000 1.106 239 W HN 0.228 nan 8.180 nan 0.000 0.615 240 D N 0.274 120.924 120.400 0.416 0.000 2.097 240 D HA -0.161 4.481 4.640 0.004 0.000 0.197 240 D C 1.422 177.966 176.300 0.407 0.000 0.984 240 D CA 1.398 55.611 54.000 0.354 0.000 0.826 240 D CB -0.366 40.590 40.800 0.261 0.000 0.973 240 D HN 0.029 nan 8.370 nan 0.000 0.460 241 D N -0.048 120.541 120.400 0.315 0.000 2.348 241 D HA -0.105 4.537 4.640 0.004 0.000 0.216 241 D C 1.840 178.215 176.300 0.125 0.000 0.970 241 D CA 0.307 54.427 54.000 0.200 0.000 0.889 241 D CB -0.088 40.836 40.800 0.207 0.000 0.912 241 D HN 0.222 nan 8.370 nan 0.000 0.524 242 Q N 0.551 120.571 119.800 0.367 0.000 2.364 242 Q HA -0.119 4.224 4.340 0.004 0.000 0.207 242 Q C 1.925 178.176 176.000 0.419 0.000 0.970 242 Q CA 0.919 57.011 55.803 0.481 0.000 0.888 242 Q CB -0.349 28.699 28.738 0.518 0.000 0.951 242 Q HN 0.525 nan 8.270 nan 0.000 0.469 243 W N -0.238 121.208 121.300 0.244 0.000 2.425 243 W HA -0.087 4.576 4.660 0.004 0.000 0.277 243 W C 1.013 177.582 176.519 0.083 0.000 1.231 243 W CA 0.425 57.867 57.345 0.162 0.000 1.248 243 W CB -0.773 28.724 29.460 0.063 0.000 1.117 243 W HN 0.159 nan 8.180 nan 0.000 0.568 244 I N 0.537 120.343 120.570 -1.273 0.000 2.286 244 I HA -0.272 3.900 4.170 0.004 0.000 0.248 244 I C 1.953 177.594 176.117 -0.793 0.000 1.115 244 I CA 1.518 61.960 61.300 -1.430 0.000 1.392 244 I CB -0.714 36.263 38.000 -1.706 0.000 1.065 244 I HN -0.248 nan 8.210 nan 0.000 0.418 245 F N -1.151 118.681 119.950 -0.197 0.000 2.802 245 F HA -0.046 4.483 4.527 0.003 0.000 0.300 245 F C 1.425 177.093 175.800 -0.219 0.000 1.168 245 F CA 0.334 58.237 58.000 -0.161 0.000 1.433 245 F CB -0.688 38.219 39.000 -0.156 0.000 1.115 245 F HN 0.101 nan 8.300 nan 0.000 0.582 246 W N -1.656 119.635 121.300 -0.014 0.000 2.728 246 W HA 0.149 4.811 4.660 0.003 0.000 0.270 246 W C 2.065 178.491 176.519 -0.154 0.000 1.150 246 W CA 0.469 57.730 57.345 -0.141 0.000 1.518 246 W CB -0.724 28.587 29.460 -0.249 0.000 1.069 246 W HN -0.355 nan 8.180 nan 0.000 0.590 247 V N 0.329 120.322 119.914 0.132 0.000 2.488 247 V HA -0.025 4.097 4.120 0.004 0.000 0.246 247 V C 2.287 178.469 176.094 0.146 0.000 1.046 247 V CA 1.987 64.379 62.300 0.153 0.000 1.053 247 V CB -1.479 30.506 31.823 0.269 0.000 0.679 247 V HN 0.275 nan 8.190 nan 0.000 0.458 248 G N 1.097 109.910 108.800 0.022 0.000 2.480 248 G HA2 -0.194 3.768 3.960 0.004 0.000 0.216 248 G HA3 -0.194 3.768 3.960 0.004 0.000 0.216 248 G C -0.246 174.732 174.900 0.129 0.000 1.200 248 G CA 1.275 46.385 45.100 0.017 0.000 0.782 248 G HN 0.488 nan 8.290 nan 0.000 0.554 249 P HA -0.032 nan 4.420 nan 0.000 0.216 249 P C 1.481 178.993 177.300 0.355 0.000 1.153 249 P CA 0.646 63.882 63.100 0.226 0.000 0.848 249 P CB -0.099 31.718 31.700 0.194 0.000 0.787 250 F N -0.963 119.061 119.950 0.124 0.000 2.202 250 F HA -0.136 4.393 4.527 0.003 0.000 0.301 250 F C 2.192 178.194 175.800 0.337 0.000 1.082 250 F CA 1.089 59.200 58.000 0.185 0.000 1.313 250 F CB -1.076 37.871 39.000 -0.088 0.000 1.024 250 F HN -0.130 nan 8.300 nan 0.000 0.495 251 I N -1.056 119.757 120.570 0.404 0.000 2.277 251 I HA -0.144 4.028 4.170 0.004 0.000 0.243 251 I C 2.753 179.045 176.117 0.292 0.000 1.094 251 I CA 1.177 62.668 61.300 0.318 0.000 1.393 251 I CB -1.129 37.005 38.000 0.224 0.000 1.078 251 I HN 0.133 nan 8.210 nan 0.000 0.417 252 G N 0.830 109.791 108.800 0.268 0.000 2.553 252 G HA2 -0.351 3.611 3.960 0.004 0.000 0.218 252 G HA3 -0.351 3.611 3.960 0.004 0.000 0.218 252 G C 1.850 176.946 174.900 0.327 0.000 1.195 252 G CA 1.100 46.381 45.100 0.302 0.000 0.779 252 G HN 0.492 nan 8.290 nan 0.000 0.577 253 A N 1.126 124.104 122.820 0.263 0.000 1.892 253 A HA 0.125 4.447 4.320 0.004 0.000 0.218 253 A C 2.853 180.568 177.584 0.218 0.000 1.188 253 A CA 2.848 55.013 52.037 0.213 0.000 0.631 253 A CB -0.950 18.171 19.000 0.203 0.000 0.822 253 A HN 1.024 nan 8.150 nan 0.000 0.447 254 A N -0.840 122.138 122.820 0.264 0.000 1.930 254 A HA 0.075 4.397 4.320 0.004 0.000 0.217 254 A C 2.216 179.921 177.584 0.201 0.000 1.175 254 A CA 1.655 53.800 52.037 0.179 0.000 0.627 254 A CB -0.813 18.336 19.000 0.248 0.000 0.815 254 A HN 0.412 nan 8.150 nan 0.000 0.443 255 V N -0.057 120.027 119.914 0.284 0.000 2.295 255 V HA -0.241 3.881 4.120 0.004 0.000 0.246 255 V C 3.052 179.450 176.094 0.506 0.000 1.049 255 V CA 1.885 64.392 62.300 0.345 0.000 1.024 255 V CB -1.336 30.668 31.823 0.302 0.000 0.648 255 V HN 0.595 nan 8.190 nan 0.000 0.447 256 A N 0.171 123.234 122.820 0.405 0.000 1.908 256 A HA -0.158 4.164 4.320 0.004 0.000 0.218 256 A C 2.445 180.098 177.584 0.115 0.000 1.181 256 A CA 2.278 54.299 52.037 -0.026 0.000 0.627 256 A CB -0.861 17.938 19.000 -0.334 0.000 0.818 256 A HN 0.583 nan 8.150 nan 0.000 0.445 257 A N -0.115 122.775 122.820 0.117 0.000 1.883 257 A HA 0.121 4.443 4.320 0.004 0.000 0.217 257 A C 2.544 180.093 177.584 -0.058 0.000 1.186 257 A CA 2.321 54.285 52.037 -0.122 0.000 0.624 257 A CB -1.165 17.837 19.000 0.004 0.000 0.822 257 A HN 1.126 nan 8.150 nan 0.000 0.444 258 A N -1.273 121.594 122.820 0.077 0.000 1.859 258 A HA -0.205 4.117 4.320 0.004 0.000 0.217 258 A C 2.188 179.865 177.584 0.153 0.000 1.198 258 A CA 1.930 54.026 52.037 0.098 0.000 0.629 258 A CB -1.064 18.015 19.000 0.132 0.000 0.830 258 A HN 0.753 nan 8.150 nan 0.000 0.446 259 Y N 0.229 120.592 120.300 0.105 0.000 2.128 259 Y HA -0.294 4.258 4.550 0.004 0.000 0.284 259 Y C 2.511 178.470 175.900 0.097 0.000 1.154 259 Y CA 2.339 60.526 58.100 0.145 0.000 1.149 259 Y CB -0.658 37.951 38.460 0.249 0.000 0.976 259 Y HN 0.656 nan 8.280 nan 0.000 0.505 260 H N 0.251 119.237 119.070 -0.141 0.000 2.289 260 H HA -0.250 4.308 4.556 0.004 0.000 0.296 260 H C 2.153 177.302 175.328 -0.297 0.000 1.091 260 H CA 2.229 58.081 56.048 -0.327 0.000 1.274 260 H CB -0.508 28.837 29.762 -0.695 0.000 1.364 260 H HN 0.498 nan 8.280 nan 0.000 0.490 261 Q N -0.320 119.252 119.800 -0.381 0.000 2.135 261 Q HA -0.222 4.120 4.340 0.004 0.000 0.204 261 Q C 2.159 178.037 176.000 -0.204 0.000 0.981 261 Q CA 1.817 57.429 55.803 -0.319 0.000 0.856 261 Q CB -0.417 28.238 28.738 -0.139 0.000 0.902 261 Q HN 0.603 nan 8.270 nan 0.000 0.425 262 Y N 0.666 120.824 120.300 -0.236 0.000 2.263 262 Y HA -0.132 4.420 4.550 0.003 0.000 0.292 262 Y C 1.966 177.709 175.900 -0.261 0.000 1.130 262 Y CA 1.458 59.437 58.100 -0.202 0.000 1.179 262 Y CB 0.109 38.495 38.460 -0.124 0.000 0.998 262 Y HN 0.076 nan 8.280 nan 0.000 0.532 263 V N -1.552 118.112 119.914 -0.416 0.000 3.623 263 V HA 0.023 4.145 4.120 0.004 0.000 0.274 263 V C 1.138 177.010 176.094 -0.371 0.000 1.244 263 V CA 0.200 62.238 62.300 -0.435 0.000 1.182 263 V CB -1.561 30.002 31.823 -0.433 0.000 0.925 263 V HN 0.374 nan 8.190 nan 0.000 0.462 264 L N 1.285 122.268 121.223 -0.401 0.000 3.854 264 L HA -0.236 4.106 4.340 0.004 0.000 0.460 264 L C 1.229 177.913 176.870 -0.311 0.000 1.228 264 L CA 1.491 56.121 54.840 -0.351 0.000 0.760 264 L CB -0.725 41.158 42.059 -0.293 0.000 1.597 264 L HN 0.800 nan 8.230 nan 0.000 0.852 265 R N -1.428 118.835 120.500 -0.396 0.000 2.690 265 R HA 0.688 5.030 4.340 0.004 0.000 0.419 265 R C 0.534 176.764 176.300 -0.116 0.000 1.090 265 R CA 0.186 56.148 56.100 -0.230 0.000 1.064 265 R CB 0.456 30.675 30.300 -0.135 0.000 1.391 265 R HN 0.261 nan 8.270 nan 0.000 0.586 266 A N 0.000 122.742 122.820 -0.130 0.000 2.254 266 A HA 0.000 4.322 4.320 0.004 0.000 0.244 266 A CA 0.000 52.218 52.037 0.301 0.000 0.836 266 A CB 0.000 19.226 19.000 0.377 0.000 0.831 266 A HN 0.000 nan 8.150 nan 0.000 0.486