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 1vkw_1_A DATA FIRST_RESID -10 DATA SEQUENCE GSDKIHHHHH HXNIFEAIEN RHSVRDFLER KXPERVKDDI ENLLVKFITK DATA SEQUENCE KLDWKINLSS FPSYIYAKAE KHFDELVEYG FQGEQIVLFL TAQGFGTCWX DATA SEQUENCE ARSPHPDVPY IIVFGYPRTR NFTRKRRPIT SFLENDLEEL PPEIVKIVEX DATA SEQUENCE TILAPSALNR QPWKIKYTGG ELcISSERPV DLGIALSHAY LTAREIFKRE DATA SEQUENCE PVIQKRGEDT YcLILNP 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 -10 G HA2 0.000 nan 3.960 nan 0.000 0.244 -10 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -10 G C 0.000 174.905 174.900 0.008 0.000 0.946 -10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 -9 S N -0.776 114.931 115.700 0.012 0.000 2.595 -9 S HA 0.872 5.341 4.470 -0.001 0.000 0.281 -9 S C -1.531 173.080 174.600 0.020 0.000 1.117 -9 S CA -0.586 57.618 58.200 0.008 0.000 0.873 -9 S CB 2.940 66.142 63.200 0.004 0.000 1.108 -9 S HN 1.127 nan 8.310 nan 0.000 0.477 -8 D N -0.358 120.046 120.400 0.007 0.000 2.766 -8 D HA 0.219 4.858 4.640 -0.001 0.000 0.244 -8 D C -1.479 174.781 176.300 -0.066 0.000 1.198 -8 D CA -0.468 53.542 54.000 0.018 0.000 0.739 -8 D CB 1.261 42.094 40.800 0.056 0.000 1.379 -8 D HN 0.607 nan 8.370 nan 0.000 0.437 -7 K N 1.996 122.312 120.400 -0.140 0.000 2.518 -7 K HA 0.161 4.480 4.320 -0.001 0.000 0.276 -7 K C 1.381 177.799 176.600 -0.304 0.000 0.974 -7 K CA -0.083 56.051 56.287 -0.255 0.000 0.986 -7 K CB 0.659 32.918 32.500 -0.403 0.000 0.901 -7 K HN 0.387 nan 8.250 nan 0.000 0.497 -6 I N 1.466 121.886 120.570 -0.249 0.000 2.163 -6 I HA -0.242 3.927 4.170 -0.001 0.000 0.243 -6 I C 0.636 176.395 176.117 -0.597 0.000 1.085 -6 I CA 1.387 62.478 61.300 -0.348 0.000 1.347 -6 I CB -0.099 37.754 38.000 -0.246 0.000 1.044 -6 I HN 0.502 nan 8.210 nan 0.000 0.408 -5 H N -0.980 118.006 119.070 -0.140 0.000 2.966 -5 H HA 0.346 4.901 4.556 -0.003 0.000 0.347 -5 H C -0.988 174.236 175.328 -0.173 0.000 1.048 -5 H CA -0.756 55.232 56.048 -0.100 0.000 1.295 -5 H CB 0.911 30.693 29.762 0.034 0.000 1.744 -5 H HN 0.114 nan 8.280 nan 0.000 0.513 -4 H N 0.606 119.764 119.070 0.148 0.000 2.582 -4 H HA 0.119 4.675 4.556 -0.000 0.000 0.345 -4 H C 0.599 175.832 175.328 -0.160 0.000 1.104 -4 H CA -0.160 55.875 56.048 -0.021 0.000 1.390 -4 H CB 0.980 30.678 29.762 -0.107 0.000 1.461 -4 H HN 0.469 nan 8.280 nan 0.000 0.551 -3 H N 2.109 121.111 119.070 -0.113 0.000 2.629 -3 H HA 0.111 4.665 4.556 -0.002 0.000 0.357 -3 H C -0.630 174.475 175.328 -0.372 0.000 1.121 -3 H CA -0.290 55.678 56.048 -0.133 0.000 1.406 -3 H CB 0.449 30.195 29.762 -0.027 0.000 1.456 -3 H HN 0.737 nan 8.280 nan 0.000 0.579 -2 H N 1.141 119.959 119.070 -0.421 0.000 2.637 -2 H HA 0.105 4.660 4.556 -0.002 0.000 0.363 -2 H C -0.610 174.488 175.328 -0.383 0.000 1.131 -2 H CA -0.833 55.055 56.048 -0.268 0.000 1.183 -2 H CB 0.936 30.606 29.762 -0.153 0.000 1.637 -2 H HN 0.652 nan 8.280 nan 0.000 0.531 -1 H N 2.751 121.767 119.070 -0.090 0.000 3.091 -1 H HA -0.010 4.546 4.556 -0.000 0.000 0.289 -1 H C 0.339 175.658 175.328 -0.015 0.000 0.995 -1 H CA 0.064 56.090 56.048 -0.038 0.000 1.461 -1 H CB 0.098 29.860 29.762 0.000 0.000 1.510 -1 H HN 0.681 nan 8.280 nan 0.000 0.546 3 I N -0.135 120.229 120.570 -0.343 0.000 2.248 3 I HA -0.041 4.128 4.170 -0.001 0.000 0.248 3 I C 1.105 176.995 176.117 -0.378 0.000 1.107 3 I CA 1.560 62.610 61.300 -0.418 0.000 1.373 3 I CB -0.503 37.165 38.000 -0.553 0.000 1.055 3 I HN 0.554 nan 8.210 nan 0.000 0.418 4 F N 0.948 120.836 119.950 -0.103 0.000 2.146 4 F HA -0.122 4.405 4.527 -0.001 0.000 0.298 4 F C 2.496 178.249 175.800 -0.079 0.000 1.096 4 F CA 1.614 59.563 58.000 -0.086 0.000 1.275 4 F CB -1.117 37.846 39.000 -0.063 0.000 1.008 4 F HN 0.144 nan 8.300 nan 0.000 0.480 5 E N 0.223 120.477 120.200 0.091 0.000 2.106 5 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 5 E C 2.436 179.018 176.600 -0.029 0.000 0.984 5 E CA 0.939 57.364 56.400 0.041 0.000 0.806 5 E CB -0.365 29.369 29.700 0.056 0.000 0.750 5 E HN 0.341 nan 8.360 nan 0.000 0.458 6 A N 1.321 124.084 122.820 -0.096 0.000 1.877 6 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 6 A C 2.202 179.708 177.584 -0.131 0.000 1.186 6 A CA 1.198 53.157 52.037 -0.128 0.000 0.620 6 A CB -0.642 18.257 19.000 -0.168 0.000 0.822 6 A HN 0.138 nan 8.150 nan 0.000 0.443 7 I N -0.800 119.683 120.570 -0.145 0.000 2.179 7 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 7 I C 2.597 178.683 176.117 -0.051 0.000 1.088 7 I CA 1.790 63.011 61.300 -0.131 0.000 1.357 7 I CB -0.303 37.606 38.000 -0.151 0.000 1.051 7 I HN 0.482 nan 8.210 nan 0.000 0.409 8 E N 0.771 120.959 120.200 -0.020 0.000 2.150 8 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 8 E C 1.363 177.922 176.600 -0.068 0.000 0.985 8 E CA 0.815 57.217 56.400 0.003 0.000 0.814 8 E CB 0.137 29.864 29.700 0.046 0.000 0.752 8 E HN 0.446 nan 8.360 nan 0.000 0.466 9 N N 0.667 119.296 118.700 -0.119 0.000 2.336 9 N HA -0.036 4.703 4.740 -0.001 0.000 0.189 9 N C 0.147 175.364 175.510 -0.489 0.000 1.113 9 N CA 0.106 53.038 53.050 -0.198 0.000 0.858 9 N CB 0.197 38.660 38.487 -0.039 0.000 0.970 9 N HN 0.030 nan 8.380 nan 0.000 0.471 10 R N 1.835 122.088 120.500 -0.412 0.000 2.248 10 R HA 0.083 4.422 4.340 -0.001 0.000 0.328 10 R C -0.929 175.109 176.300 -0.437 0.000 1.067 10 R CA 0.131 56.056 56.100 -0.292 0.000 0.924 10 R CB 0.100 30.356 30.300 -0.074 0.000 1.013 10 R HN 0.160 nan 8.270 nan 0.000 0.454 11 H N 1.157 120.298 119.070 0.119 0.000 2.821 11 H HA 0.198 4.753 4.556 -0.001 0.000 0.373 11 H C -0.498 174.913 175.328 0.137 0.000 1.165 11 H CA -0.814 55.305 56.048 0.117 0.000 1.154 11 H CB 2.010 31.827 29.762 0.092 0.000 1.765 11 H HN 0.473 nan 8.280 nan 0.000 0.549 12 S N 1.521 117.373 115.700 0.254 0.000 2.488 12 S HA 0.251 4.721 4.470 -0.001 0.000 0.278 12 S C 0.258 174.943 174.600 0.142 0.000 1.259 12 S CA -0.539 57.782 58.200 0.202 0.000 1.061 12 S CB 0.100 63.405 63.200 0.176 0.000 0.910 12 S HN 0.253 nan 8.310 nan 0.000 0.491 13 V N 4.861 124.846 119.914 0.119 0.000 2.531 13 V HA 0.465 4.584 4.120 -0.001 0.000 0.301 13 V C 0.894 176.781 176.094 -0.347 0.000 1.034 13 V CA -0.700 61.555 62.300 -0.075 0.000 0.865 13 V CB 1.702 33.532 31.823 0.011 0.000 0.995 13 V HN 0.885 nan 8.190 nan 0.000 0.424 14 R N 2.028 122.270 120.500 -0.430 0.000 2.279 14 R HA 0.158 4.497 4.340 -0.001 0.000 0.195 14 R C -0.133 175.772 176.300 -0.658 0.000 0.905 14 R CA 0.161 55.991 56.100 -0.450 0.000 1.044 14 R CB 0.542 30.740 30.300 -0.170 0.000 1.056 14 R HN 0.771 nan 8.270 nan 0.000 0.535 15 D N 0.582 120.612 120.400 -0.616 0.000 2.427 15 D HA 0.214 4.853 4.640 -0.001 0.000 0.226 15 D C -1.113 174.986 176.300 -0.335 0.000 1.076 15 D CA -0.263 53.530 54.000 -0.344 0.000 0.849 15 D CB 0.210 40.922 40.800 -0.146 0.000 1.052 15 D HN -0.125 nan 8.370 nan 0.000 0.515 16 F N 1.772 121.823 119.950 0.168 0.000 2.631 16 F HA 0.548 5.074 4.527 -0.001 0.000 0.350 16 F C 0.644 176.609 175.800 0.274 0.000 1.080 16 F CA -0.925 57.214 58.000 0.230 0.000 1.026 16 F CB 0.634 39.791 39.000 0.261 0.000 1.347 16 F HN 0.113 nan 8.300 nan 0.000 0.501 17 L N -0.418 121.105 121.223 0.500 0.000 2.805 17 L HA 0.496 4.835 4.340 -0.001 0.000 0.242 17 L C 0.330 177.319 176.870 0.199 0.000 1.180 17 L CA -0.527 54.484 54.840 0.286 0.000 1.001 17 L CB 0.525 42.725 42.059 0.236 0.000 1.864 17 L HN 0.579 nan 8.230 nan 0.000 0.551 18 E N -1.068 119.162 120.200 0.050 0.000 2.743 18 E HA 0.112 4.461 4.350 -0.001 0.000 0.222 18 E C 1.335 177.978 176.600 0.072 0.000 0.959 18 E CA -0.179 56.197 56.400 -0.040 0.000 1.198 18 E CB 0.984 30.518 29.700 -0.277 0.000 1.100 18 E HN 0.353 nan 8.360 nan 0.000 0.518 19 R N 1.606 122.194 120.500 0.146 0.000 2.153 19 R HA -0.164 4.175 4.340 -0.001 0.000 0.252 19 R C 1.127 177.504 176.300 0.128 0.000 1.158 19 R CA 2.254 58.405 56.100 0.085 0.000 0.975 19 R CB -0.320 29.958 30.300 -0.036 0.000 0.871 19 R HN 0.144 nan 8.270 nan 0.000 0.450 23 E N -0.092 120.129 120.200 0.034 0.000 2.268 23 E HA -0.157 4.192 4.350 -0.001 0.000 0.195 23 E C 1.736 178.358 176.600 0.037 0.000 0.995 23 E CA 1.776 58.192 56.400 0.026 0.000 0.836 23 E CB -0.209 29.503 29.700 0.020 0.000 0.763 23 E HN 0.484 nan 8.360 nan 0.000 0.491 24 R N 0.642 121.174 120.500 0.053 0.000 2.117 24 R HA -0.149 4.191 4.340 -0.001 0.000 0.243 24 R C 2.477 178.821 176.300 0.074 0.000 1.143 24 R CA 2.188 58.328 56.100 0.067 0.000 0.968 24 R CB -0.902 29.448 30.300 0.085 0.000 0.863 24 R HN 0.588 nan 8.270 nan 0.000 0.444 25 V N -1.178 118.783 119.914 0.077 0.000 2.548 25 V HA -0.066 4.054 4.120 -0.001 0.000 0.249 25 V C 2.443 178.552 176.094 0.025 0.000 1.055 25 V CA 1.762 64.102 62.300 0.067 0.000 1.065 25 V CB -0.613 31.246 31.823 0.060 0.000 0.681 25 V HN 0.200 nan 8.190 nan 0.000 0.462 26 K N 0.360 120.771 120.400 0.019 0.000 2.026 26 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 26 K C 1.918 178.520 176.600 0.003 0.000 1.048 26 K CA 2.143 58.430 56.287 0.000 0.000 0.929 26 K CB -0.322 32.178 32.500 0.001 0.000 0.713 26 K HN 0.529 nan 8.250 nan 0.000 0.439 27 D N 1.183 121.595 120.400 0.019 0.000 2.104 27 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 27 D C 1.579 177.893 176.300 0.023 0.000 0.994 27 D CA 1.396 55.407 54.000 0.018 0.000 0.830 27 D CB -0.495 40.323 40.800 0.030 0.000 0.959 27 D HN 0.264 nan 8.370 nan 0.000 0.452 28 D N 0.110 120.552 120.400 0.069 0.000 2.123 28 D HA -0.113 4.526 4.640 -0.001 0.000 0.196 28 D C 2.245 178.606 176.300 0.101 0.000 0.992 28 D CA 0.495 54.581 54.000 0.142 0.000 0.833 28 D CB -0.342 40.614 40.800 0.259 0.000 0.954 28 D HN 0.275 nan 8.370 nan 0.000 0.455 29 I N 0.923 121.555 120.570 0.103 0.000 2.226 29 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 29 I C 2.216 178.237 176.117 -0.161 0.000 1.100 29 I CA 1.121 62.403 61.300 -0.030 0.000 1.374 29 I CB -0.217 37.730 38.000 -0.087 0.000 1.057 29 I HN -0.004 nan 8.210 nan 0.000 0.413 30 E N 0.396 120.540 120.200 -0.094 0.000 2.153 30 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 30 E C 1.756 178.294 176.600 -0.105 0.000 0.988 30 E CA 0.815 57.164 56.400 -0.085 0.000 0.811 30 E CB -0.243 29.430 29.700 -0.045 0.000 0.746 30 E HN 0.483 nan 8.360 nan 0.000 0.466 31 N N 0.931 119.560 118.700 -0.120 0.000 2.446 31 N HA -0.070 4.670 4.740 -0.001 0.000 0.179 31 N C 0.434 175.814 175.510 -0.217 0.000 1.054 31 N CA -0.138 52.835 53.050 -0.129 0.000 0.905 31 N CB 0.141 38.574 38.487 -0.091 0.000 0.973 31 N HN 0.046 nan 8.380 nan 0.000 0.448 32 L N 2.429 123.430 121.223 -0.370 0.000 2.601 32 L HA 0.006 4.346 4.340 -0.001 0.000 0.277 32 L C -0.250 176.438 176.870 -0.303 0.000 1.219 32 L CA 0.309 54.831 54.840 -0.530 0.000 0.915 32 L CB 0.134 41.694 42.059 -0.832 0.000 1.160 32 L HN 0.005 nan 8.230 nan 0.000 0.494 33 L N 6.184 127.264 121.223 -0.239 0.000 2.361 33 L HA 0.365 4.704 4.340 -0.001 0.000 0.278 33 L C -0.364 176.428 176.870 -0.130 0.000 1.113 33 L CA 0.466 55.227 54.840 -0.132 0.000 0.849 33 L CB 1.136 43.141 42.059 -0.090 0.000 1.155 33 L HN 0.538 nan 8.230 nan 0.000 0.452 34 V N 5.806 125.681 119.914 -0.064 0.000 2.459 34 V HA 0.480 4.599 4.120 -0.001 0.000 0.295 34 V C -0.256 175.860 176.094 0.038 0.000 1.029 34 V CA -0.895 61.375 62.300 -0.050 0.000 0.874 34 V CB 1.834 33.631 31.823 -0.043 0.000 0.985 34 V HN 0.851 nan 8.190 nan 0.000 0.438 35 K N 6.061 126.438 120.400 -0.039 0.000 2.218 35 K HA 0.574 4.893 4.320 -0.001 0.000 0.276 35 K C -0.886 175.829 176.600 0.192 0.000 1.022 35 K CA -0.075 56.178 56.287 -0.057 0.000 0.946 35 K CB 0.756 33.131 32.500 -0.209 0.000 1.000 35 K HN 0.577 nan 8.250 nan 0.000 0.468 36 F N 2.010 122.049 119.950 0.149 0.000 2.613 36 F HA 0.501 5.028 4.527 -0.001 0.000 0.314 36 F C 0.234 176.051 175.800 0.029 0.000 1.075 36 F CA -1.121 56.988 58.000 0.181 0.000 0.945 36 F CB 0.708 39.785 39.000 0.128 0.000 1.310 36 F HN 0.332 nan 8.300 nan 0.000 0.467 37 I N 0.080 120.749 120.570 0.166 0.000 2.429 37 I HA -0.029 4.140 4.170 -0.001 0.000 0.247 37 I C 1.354 177.574 176.117 0.172 0.000 1.099 37 I CA 1.308 62.604 61.300 -0.007 0.000 1.422 37 I CB -0.120 37.792 38.000 -0.146 0.000 1.112 37 I HN 0.867 nan 8.210 nan 0.000 0.430 38 T N -0.552 114.172 114.554 0.284 0.000 3.221 38 T HA 0.156 4.506 4.350 -0.001 0.000 0.250 38 T C 0.286 175.141 174.700 0.258 0.000 0.988 38 T CA -0.068 62.176 62.100 0.241 0.000 1.163 38 T CB 0.531 69.482 68.868 0.138 0.000 1.098 38 T HN 0.160 nan 8.240 nan 0.000 0.422 39 K N 1.423 121.869 120.400 0.077 0.000 2.464 39 K HA 0.533 4.852 4.320 -0.001 0.000 0.253 39 K C -1.379 174.918 176.600 -0.505 0.000 0.933 39 K CA -0.869 55.248 56.287 -0.284 0.000 0.801 39 K CB 2.451 34.865 32.500 -0.143 0.000 1.271 39 K HN -0.082 nan 8.250 nan 0.000 0.430 40 K N 4.454 124.277 120.400 -0.962 0.000 2.339 40 K HA 0.184 4.503 4.320 -0.001 0.000 0.286 40 K C -0.303 176.141 176.600 -0.260 0.000 1.050 40 K CA -0.503 55.433 56.287 -0.585 0.000 0.956 40 K CB 0.510 32.650 32.500 -0.599 0.000 0.990 40 K HN 0.576 nan 8.250 nan 0.000 0.475 41 L N 2.127 123.266 121.223 -0.141 0.000 2.475 41 L HA 0.091 4.431 4.340 -0.001 0.000 0.253 41 L C 0.491 177.148 176.870 -0.355 0.000 1.198 41 L CA -0.314 54.339 54.840 -0.312 0.000 0.814 41 L CB 0.361 42.075 42.059 -0.574 0.000 1.134 41 L HN 0.698 nan 8.230 nan 0.000 0.478 42 D N 0.514 120.669 120.400 -0.407 0.000 2.524 42 D HA 0.174 4.814 4.640 -0.001 0.000 0.222 42 D C -0.897 175.192 176.300 -0.352 0.000 1.142 42 D CA -0.342 53.495 54.000 -0.272 0.000 0.973 42 D CB 0.018 40.709 40.800 -0.182 0.000 1.025 42 D HN 0.126 nan 8.370 nan 0.000 0.519 43 W N 3.615 124.830 121.300 -0.143 0.000 2.238 43 W HA 0.267 4.926 4.660 -0.001 0.000 0.321 43 W C 0.811 177.179 176.519 -0.252 0.000 1.293 43 W CA -0.508 56.717 57.345 -0.200 0.000 1.204 43 W CB 0.837 30.181 29.460 -0.192 0.000 1.167 43 W HN -0.103 nan 8.180 nan 0.000 0.553 44 K N 3.734 124.039 120.400 -0.157 0.000 2.316 44 K HA 0.585 4.904 4.320 -0.001 0.000 0.251 44 K C -1.235 175.224 176.600 -0.236 0.000 0.934 44 K CA -1.194 54.896 56.287 -0.328 0.000 0.802 44 K CB 2.233 34.290 32.500 -0.738 0.000 1.171 44 K HN 0.312 nan 8.250 nan 0.000 0.426 45 I N 1.181 121.683 120.570 -0.114 0.000 2.439 45 I HA 0.262 4.431 4.170 -0.001 0.000 0.285 45 I C 0.014 176.096 176.117 -0.057 0.000 1.021 45 I CA -0.332 60.946 61.300 -0.036 0.000 1.091 45 I CB 1.540 39.529 38.000 -0.020 0.000 1.242 45 I HN 0.393 nan 8.210 nan 0.000 0.439 46 N N 7.277 125.887 118.700 -0.149 0.000 2.444 46 N HA 0.458 5.198 4.740 -0.001 0.000 0.262 46 N C -0.315 175.031 175.510 -0.273 0.000 0.974 46 N CA -0.451 52.432 53.050 -0.278 0.000 0.933 46 N CB 1.035 39.143 38.487 -0.631 0.000 1.137 46 N HN 0.699 nan 8.380 nan 0.000 0.498 47 L N 1.736 122.865 121.223 -0.156 0.000 3.288 47 L HA 0.379 4.718 4.340 -0.001 0.000 0.293 47 L C 0.585 177.405 176.870 -0.083 0.000 1.294 47 L CA -0.461 54.295 54.840 -0.140 0.000 1.006 47 L CB 0.369 42.362 42.059 -0.109 0.000 1.407 47 L HN 0.302 nan 8.230 nan 0.000 0.592 48 S N -1.375 114.280 115.700 -0.075 0.000 2.602 48 S HA 0.324 4.793 4.470 -0.001 0.000 0.240 48 S C 0.457 175.056 174.600 -0.001 0.000 0.992 48 S CA 0.053 58.236 58.200 -0.028 0.000 0.971 48 S CB -0.007 63.183 63.200 -0.016 0.000 0.855 48 S HN 0.513 nan 8.310 nan 0.000 0.481 49 S N 0.639 116.334 115.700 -0.008 0.000 2.549 49 S HA 0.763 5.232 4.470 -0.001 0.000 0.280 49 S C -1.243 173.423 174.600 0.111 0.000 1.109 49 S CA -0.808 57.431 58.200 0.065 0.000 0.905 49 S CB 1.345 64.605 63.200 0.101 0.000 1.081 49 S HN 0.282 nan 8.310 nan 0.000 0.477 50 F N 4.102 124.053 119.950 0.003 0.000 2.426 50 F HA 0.693 5.219 4.527 -0.002 0.000 0.348 50 F C -2.129 173.705 175.800 0.057 0.000 1.124 50 F CA -1.867 56.132 58.000 -0.001 0.000 1.008 50 F CB 0.860 39.864 39.000 0.007 0.000 1.139 50 F HN 0.617 nan 8.300 nan 0.000 0.452 51 P HA 0.314 nan 4.420 nan 0.000 0.276 51 P C -0.881 176.328 177.300 -0.152 0.000 1.261 51 P CA -0.496 62.337 63.100 -0.446 0.000 0.800 51 P CB 0.917 32.381 31.700 -0.393 0.000 1.066 52 S N 0.209 115.695 115.700 -0.356 0.000 2.576 52 S HA 0.399 4.868 4.470 -0.001 0.000 0.276 52 S C -0.286 174.125 174.600 -0.315 0.000 1.339 52 S CA -0.065 57.832 58.200 -0.505 0.000 1.039 52 S CB -0.345 62.229 63.200 -1.044 0.000 0.902 52 S HN 0.551 nan 8.310 nan 0.000 0.516 53 Y N -0.638 119.640 120.300 -0.038 0.000 2.571 53 Y HA 0.776 5.326 4.550 -0.001 0.000 0.341 53 Y C -1.317 174.797 175.900 0.356 0.000 1.076 53 Y CA -1.373 56.852 58.100 0.209 0.000 1.029 53 Y CB 0.664 39.198 38.460 0.122 0.000 1.308 53 Y HN 0.441 nan 8.280 nan 0.000 0.461 54 I N 3.703 124.578 120.570 0.509 0.000 2.562 54 I HA 0.595 4.764 4.170 -0.001 0.000 0.301 54 I C -1.160 175.328 176.117 0.618 0.000 1.003 54 I CA -1.074 60.437 61.300 0.352 0.000 1.127 54 I CB 1.939 39.931 38.000 -0.013 0.000 1.304 54 I HN 0.832 nan 8.210 nan 0.000 0.446 55 Y N 3.670 124.254 120.300 0.474 0.000 2.741 55 Y HA 0.859 5.409 4.550 -0.000 0.000 0.339 55 Y C -1.440 174.649 175.900 0.315 0.000 1.226 55 Y CA -1.277 57.141 58.100 0.529 0.000 1.072 55 Y CB 0.855 39.569 38.460 0.423 0.000 1.331 55 Y HN 0.624 nan 8.280 nan 0.000 0.453 56 A N 0.431 123.370 122.820 0.198 0.000 2.594 56 A HA 0.888 5.208 4.320 -0.001 0.000 0.291 56 A C -1.211 176.449 177.584 0.126 0.000 1.105 56 A CA -0.648 51.268 52.037 -0.202 0.000 0.694 56 A CB 0.894 19.224 19.000 -1.116 0.000 1.291 56 A HN 1.466 nan 8.150 nan 0.000 0.410 57 K N 0.029 120.430 120.400 0.001 0.000 2.276 57 K HA 0.748 5.068 4.320 -0.001 0.000 0.283 57 K C 0.003 176.590 176.600 -0.022 0.000 1.044 57 K CA 0.185 56.479 56.287 0.012 0.000 0.944 57 K CB 0.817 33.318 32.500 0.002 0.000 1.012 57 K HN 2.350 nan 8.250 nan 0.000 0.472 58 A N 2.091 124.882 122.820 -0.049 0.000 2.475 58 A HA 0.637 4.957 4.320 -0.001 0.000 0.301 58 A C -0.662 176.899 177.584 -0.039 0.000 1.059 58 A CA -0.677 51.343 52.037 -0.030 0.000 0.710 58 A CB 0.911 19.883 19.000 -0.046 0.000 1.288 58 A HN 0.794 nan 8.150 nan 0.000 0.408 59 E N 0.663 120.871 120.200 0.014 0.000 2.373 59 E HA 0.422 4.772 4.350 -0.001 0.000 0.263 59 E C 0.430 177.004 176.600 -0.043 0.000 1.073 59 E CA -0.119 56.292 56.400 0.017 0.000 0.894 59 E CB 0.637 30.444 29.700 0.177 0.000 1.008 59 E HN 0.669 nan 8.360 nan 0.000 0.420 60 K N 3.234 123.532 120.400 -0.171 0.000 2.502 60 K HA 0.145 4.464 4.320 -0.001 0.000 0.244 60 K C -0.992 175.423 176.600 -0.308 0.000 1.249 60 K CA 0.279 56.448 56.287 -0.196 0.000 1.193 60 K CB -0.533 31.851 32.500 -0.194 0.000 1.674 60 K HN 0.461 nan 8.250 nan 0.000 0.302 61 H N -1.405 117.696 119.070 0.051 0.000 2.821 61 H HA 0.421 4.976 4.556 -0.001 0.000 0.373 61 H C 0.526 175.940 175.328 0.144 0.000 1.165 61 H CA -0.935 55.174 56.048 0.103 0.000 1.154 61 H CB 1.769 31.586 29.762 0.093 0.000 1.765 61 H HN 0.237 nan 8.280 nan 0.000 0.549 62 F N 1.387 121.458 119.950 0.201 0.000 2.043 62 F HA -0.284 4.242 4.527 -0.001 0.000 0.297 62 F C 1.623 177.526 175.800 0.173 0.000 1.121 62 F CA 2.059 60.155 58.000 0.160 0.000 1.199 62 F CB 0.134 39.223 39.000 0.148 0.000 0.968 62 F HN 0.633 nan 8.300 nan 0.000 0.478 63 D N -0.028 120.610 120.400 0.396 0.000 2.144 63 D HA -0.160 4.480 4.640 -0.001 0.000 0.199 63 D C 2.072 178.462 176.300 0.151 0.000 0.984 63 D CA 1.537 55.719 54.000 0.303 0.000 0.834 63 D CB -0.433 40.541 40.800 0.291 0.000 0.955 63 D HN 0.421 nan 8.370 nan 0.000 0.465 64 E N 0.118 120.410 120.200 0.153 0.000 2.152 64 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 64 E C 2.226 178.900 176.600 0.123 0.000 0.983 64 E CA 0.277 56.755 56.400 0.130 0.000 0.818 64 E CB -0.076 29.708 29.700 0.139 0.000 0.758 64 E HN 0.247 nan 8.360 nan 0.000 0.467 65 L N -0.172 121.091 121.223 0.068 0.000 2.109 65 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 65 L C 2.164 179.058 176.870 0.040 0.000 1.086 65 L CA 0.410 55.284 54.840 0.057 0.000 0.760 65 L CB -0.203 41.837 42.059 -0.031 0.000 0.910 65 L HN 0.069 nan 8.230 nan 0.000 0.437 66 V N -0.037 119.811 119.914 -0.110 0.000 2.332 66 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 66 V C 2.512 178.614 176.094 0.014 0.000 1.055 66 V CA 2.005 64.212 62.300 -0.154 0.000 1.038 66 V CB -0.403 31.201 31.823 -0.366 0.000 0.651 66 V HN 0.424 nan 8.190 nan 0.000 0.450 67 E N -0.477 119.767 120.200 0.073 0.000 2.058 67 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 67 E C 2.038 178.834 176.600 0.327 0.000 0.997 67 E CA 1.858 58.373 56.400 0.192 0.000 0.801 67 E CB -0.494 29.304 29.700 0.164 0.000 0.746 67 E HN 0.674 nan 8.360 nan 0.000 0.450 68 Y N -0.089 120.342 120.300 0.219 0.000 2.128 68 Y HA -0.155 4.394 4.550 -0.000 0.000 0.284 68 Y C 2.192 178.375 175.900 0.472 0.000 1.154 68 Y CA 2.191 60.503 58.100 0.353 0.000 1.149 68 Y CB -0.709 37.911 38.460 0.267 0.000 0.976 68 Y HN 0.164 nan 8.280 nan 0.000 0.505 69 G N -0.832 108.236 108.800 0.447 0.000 2.418 69 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.217 69 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.217 69 G C 1.612 176.664 174.900 0.254 0.000 1.158 69 G CA 0.898 46.152 45.100 0.258 0.000 0.771 69 G HN 0.483 nan 8.290 nan 0.000 0.545 70 F N 1.244 121.242 119.950 0.078 0.000 2.075 70 F HA -0.038 4.488 4.527 -0.002 0.000 0.297 70 F C 2.988 178.819 175.800 0.051 0.000 1.113 70 F CA 2.025 60.040 58.000 0.026 0.000 1.218 70 F CB -0.243 38.732 39.000 -0.041 0.000 0.984 70 F HN 0.188 nan 8.300 nan 0.000 0.472 71 Q N -0.473 119.416 119.800 0.149 0.000 2.083 71 Q HA -0.039 4.300 4.340 -0.001 0.000 0.198 71 Q C 2.519 178.372 176.000 -0.245 0.000 0.969 71 Q CA 1.133 56.935 55.803 -0.003 0.000 0.838 71 Q CB -0.741 28.200 28.738 0.339 0.000 0.900 71 Q HN 0.567 nan 8.270 nan 0.000 0.436 72 G N 0.959 109.703 108.800 -0.094 0.000 2.418 72 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 72 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 72 G C 1.315 176.165 174.900 -0.083 0.000 1.158 72 G CA 1.069 45.996 45.100 -0.288 0.000 0.771 72 G HN 0.260 nan 8.290 nan 0.000 0.545 73 E N 0.452 120.776 120.200 0.206 0.000 2.208 73 E HA -0.040 4.309 4.350 -0.001 0.000 0.193 73 E C 2.535 179.109 176.600 -0.043 0.000 0.988 73 E CA 0.930 57.458 56.400 0.213 0.000 0.828 73 E CB -0.252 29.605 29.700 0.263 0.000 0.763 73 E HN 0.577 nan 8.360 nan 0.000 0.478 74 Q N -0.213 119.469 119.800 -0.197 0.000 2.096 74 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 74 Q C 2.206 178.072 176.000 -0.223 0.000 0.982 74 Q CA 1.743 57.398 55.803 -0.246 0.000 0.850 74 Q CB -0.168 28.370 28.738 -0.333 0.000 0.901 74 Q HN 0.407 nan 8.270 nan 0.000 0.422 75 I N -0.302 120.067 120.570 -0.335 0.000 2.252 75 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 75 I C 2.213 178.179 176.117 -0.252 0.000 1.102 75 I CA 0.696 61.787 61.300 -0.349 0.000 1.385 75 I CB -0.303 37.308 38.000 -0.649 0.000 1.064 75 I HN 0.031 nan 8.210 nan 0.000 0.414 76 V N 1.212 120.971 119.914 -0.257 0.000 2.282 76 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 76 V C 2.404 178.434 176.094 -0.108 0.000 1.057 76 V CA 1.921 64.113 62.300 -0.181 0.000 1.032 76 V CB -0.513 31.280 31.823 -0.049 0.000 0.645 76 V HN 0.381 nan 8.190 nan 0.000 0.447 77 L N -1.429 119.745 121.223 -0.081 0.000 2.141 77 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 77 L C 2.357 179.189 176.870 -0.063 0.000 1.094 77 L CA 1.503 56.287 54.840 -0.094 0.000 0.763 77 L CB -0.578 41.394 42.059 -0.145 0.000 0.908 77 L HN 0.395 nan 8.230 nan 0.000 0.437 78 F N 0.856 120.689 119.950 -0.195 0.000 2.102 78 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 78 F C 2.138 177.857 175.800 -0.135 0.000 1.105 78 F CA 1.474 59.367 58.000 -0.177 0.000 1.239 78 F CB -0.299 38.575 39.000 -0.211 0.000 0.991 78 F HN -0.131 nan 8.300 nan 0.000 0.474 79 L N -0.462 120.552 121.223 -0.347 0.000 2.083 79 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 79 L C 2.348 179.145 176.870 -0.122 0.000 1.083 79 L CA 1.736 56.380 54.840 -0.326 0.000 0.752 79 L CB -1.203 40.645 42.059 -0.353 0.000 0.899 79 L HN 0.147 nan 8.230 nan 0.000 0.433 80 T N 0.058 114.543 114.554 -0.115 0.000 2.684 80 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 80 T C 1.980 176.605 174.700 -0.126 0.000 1.036 80 T CA 1.536 63.590 62.100 -0.077 0.000 1.148 80 T CB -0.301 68.518 68.868 -0.081 0.000 0.863 80 T HN 0.470 nan 8.240 nan 0.000 0.436 81 A N 1.231 123.941 122.820 -0.183 0.000 2.019 81 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 81 A C 2.243 179.676 177.584 -0.251 0.000 1.164 81 A CA 1.051 52.964 52.037 -0.208 0.000 0.644 81 A CB -0.372 18.512 19.000 -0.193 0.000 0.805 81 A HN 0.359 nan 8.150 nan 0.000 0.449 82 Q N -1.495 118.107 119.800 -0.330 0.000 2.451 82 Q HA 0.131 4.471 4.340 -0.001 0.000 0.206 82 Q C 1.199 176.965 176.000 -0.389 0.000 0.947 82 Q CA 0.859 56.458 55.803 -0.340 0.000 0.937 82 Q CB 0.143 28.689 28.738 -0.321 0.000 1.025 82 Q HN 1.007 nan 8.270 nan 0.000 0.511 83 G N 0.325 108.954 108.800 -0.284 0.000 2.163 83 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.213 83 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.213 83 G C -0.298 174.455 174.900 -0.244 0.000 0.991 83 G CA -0.466 44.498 45.100 -0.228 0.000 0.653 83 G HN 0.209 nan 8.290 nan 0.000 0.518 84 F N 1.532 121.445 119.950 -0.061 0.000 2.394 84 F HA 0.614 5.140 4.527 -0.002 0.000 0.340 84 F C 1.297 177.113 175.800 0.026 0.000 1.105 84 F CA -0.092 57.852 58.000 -0.093 0.000 1.124 84 F CB 1.348 40.260 39.000 -0.147 0.000 1.145 84 F HN 0.181 nan 8.300 nan 0.000 0.505 85 G N 0.970 109.969 108.800 0.331 0.000 2.483 85 G HA2 0.510 4.469 3.960 -0.001 0.000 0.248 85 G HA3 0.510 4.469 3.960 -0.001 0.000 0.248 85 G C -0.549 174.584 174.900 0.389 0.000 1.248 85 G CA -0.306 45.045 45.100 0.419 0.000 0.838 85 G HN 0.735 nan 8.290 nan 0.000 0.566 86 T N -2.780 111.978 114.554 0.340 0.000 2.883 86 T HA 0.591 4.940 4.350 -0.001 0.000 0.296 86 T C -0.953 173.917 174.700 0.283 0.000 1.117 86 T CA -0.971 61.282 62.100 0.255 0.000 1.006 86 T CB 1.778 70.685 68.868 0.065 0.000 1.191 86 T HN 1.150 nan 8.240 nan 0.000 0.508 87 C N 1.623 121.055 119.300 0.221 0.000 2.871 87 C HA 0.669 5.129 4.460 -0.001 0.000 0.378 87 C C -1.102 173.985 174.990 0.162 0.000 1.052 87 C CA -0.983 58.166 59.018 0.219 0.000 1.250 87 C CB -0.431 27.443 27.740 0.224 0.000 1.689 87 C HN 0.983 nan 8.230 nan 0.000 0.506 91 R N 0.468 120.937 120.500 -0.053 0.000 1.904 91 R HA 0.892 5.231 4.340 -0.001 0.000 0.178 91 R C 1.453 177.657 176.300 -0.160 0.000 1.718 91 R CA 1.717 57.752 56.100 -0.108 0.000 1.331 91 R CB -1.528 28.696 30.300 -0.126 0.000 1.089 91 R HN 2.589 nan 8.270 nan 0.000 0.479 92 S N 0.874 116.434 115.700 -0.233 0.000 3.098 92 S HA 0.001 4.470 4.470 -0.001 0.000 0.854 92 S C -0.812 173.656 174.600 -0.220 0.000 1.004 92 S CA 0.198 58.236 58.200 -0.270 0.000 1.292 92 S CB -1.086 61.995 63.200 -0.198 0.000 0.932 92 S HN 0.609 nan 8.310 nan 0.000 0.283 93 P HA 0.221 nan 4.420 nan 0.000 0.235 93 P C 0.565 177.799 177.300 -0.109 0.000 1.177 93 P CA 1.793 64.811 63.100 -0.137 0.000 0.785 93 P CB -0.297 31.345 31.700 -0.097 0.000 0.885 94 H N 1.262 120.249 119.070 -0.137 0.000 2.489 94 H HA 0.387 4.942 4.556 -0.001 0.000 0.322 94 H C -1.934 173.344 175.328 -0.084 0.000 1.091 94 H CA -1.918 54.080 56.048 -0.083 0.000 1.291 94 H CB 0.310 30.041 29.762 -0.052 0.000 1.436 94 H HN 0.003 nan 8.280 nan 0.000 0.480 95 P HA 0.139 nan 4.420 nan 0.000 0.249 95 P C 0.359 177.614 177.300 -0.075 0.000 1.241 95 P CA 1.295 64.352 63.100 -0.072 0.000 0.781 95 P CB -0.266 31.400 31.700 -0.056 0.000 1.088 96 D N -0.505 119.857 120.400 -0.063 0.000 2.571 96 D HA 0.326 4.965 4.640 -0.001 0.000 0.239 96 D C 0.001 176.256 176.300 -0.076 0.000 1.267 96 D CA -0.083 53.879 54.000 -0.064 0.000 0.823 96 D CB 0.308 41.087 40.800 -0.035 0.000 1.056 96 D HN -0.050 nan 8.370 nan 0.000 0.494 97 V N 1.313 121.170 119.914 -0.094 0.000 2.409 97 V HA 0.357 4.476 4.120 -0.001 0.000 0.291 97 V C -1.499 174.467 176.094 -0.215 0.000 1.020 97 V CA -1.205 61.034 62.300 -0.102 0.000 0.848 97 V CB 1.758 33.583 31.823 0.004 0.000 0.990 97 V HN 0.071 nan 8.190 nan 0.000 0.430 98 P HA 0.019 nan 4.420 nan 0.000 0.215 98 P C -0.537 176.436 177.300 -0.543 0.000 1.157 98 P CA 1.201 64.031 63.100 -0.450 0.000 0.859 98 P CB 0.183 31.631 31.700 -0.421 0.000 0.786 99 Y N -1.742 118.556 120.300 -0.003 0.000 2.562 99 Y HA 0.405 4.954 4.550 -0.001 0.000 0.345 99 Y C 0.402 176.484 175.900 0.304 0.000 1.045 99 Y CA -1.554 56.685 58.100 0.232 0.000 1.028 99 Y CB 1.424 40.208 38.460 0.539 0.000 1.297 99 Y HN -0.239 nan 8.280 nan 0.000 0.463 100 I N 0.099 120.875 120.570 0.343 0.000 2.676 100 I HA 0.702 4.871 4.170 -0.001 0.000 0.309 100 I C -0.968 175.264 176.117 0.191 0.000 0.990 100 I CA -0.884 60.578 61.300 0.270 0.000 1.168 100 I CB 1.831 39.800 38.000 -0.051 0.000 1.343 100 I HN 0.485 nan 8.210 nan 0.000 0.482 101 I N 5.414 126.049 120.570 0.109 0.000 2.405 101 I HA 0.274 4.443 4.170 -0.001 0.000 0.280 101 I C 0.053 176.251 176.117 0.135 0.000 1.027 101 I CA -0.944 60.284 61.300 -0.121 0.000 1.161 101 I CB 1.469 39.187 38.000 -0.470 0.000 1.300 101 I HN 0.502 nan 8.210 nan 0.000 0.463 102 V N 4.315 124.324 119.914 0.158 0.000 2.834 102 V HA 0.640 4.759 4.120 -0.001 0.000 0.301 102 V C -0.423 175.781 176.094 0.183 0.000 1.066 102 V CA -0.124 62.295 62.300 0.198 0.000 1.052 102 V CB 1.101 33.023 31.823 0.165 0.000 1.021 102 V HN 0.617 nan 8.190 nan 0.000 0.480 103 F N 0.358 120.109 119.950 -0.332 0.000 2.713 103 F HA 1.055 5.582 4.527 -0.001 0.000 0.311 103 F C -0.129 175.147 175.800 -0.873 0.000 1.141 103 F CA -0.269 57.412 58.000 -0.530 0.000 0.939 103 F CB 1.210 39.961 39.000 -0.414 0.000 1.325 103 F HN 1.260 nan 8.300 nan 0.000 0.453 104 G N -0.151 108.222 108.800 -0.711 0.000 2.327 104 G HA2 0.338 4.298 3.960 -0.001 0.000 0.291 104 G HA3 0.338 4.298 3.960 -0.001 0.000 0.291 104 G C -2.605 172.233 174.900 -0.104 0.000 1.290 104 G CA -1.172 43.581 45.100 -0.579 0.000 0.857 104 G HN 0.739 nan 8.290 nan 0.000 0.520 105 Y N 1.111 121.552 120.300 0.234 0.000 2.359 105 Y HA 0.445 4.994 4.550 -0.002 0.000 0.334 105 Y C -1.734 174.387 175.900 0.367 0.000 1.058 105 Y CA -1.844 56.397 58.100 0.234 0.000 1.244 105 Y CB 0.947 39.480 38.460 0.121 0.000 1.187 105 Y HN 0.151 nan 8.280 nan 0.000 0.510 106 P HA 0.070 nan 4.420 nan 0.000 0.268 106 P C 0.595 178.042 177.300 0.245 0.000 1.204 106 P CA -0.046 63.266 63.100 0.354 0.000 0.768 106 P CB 0.765 32.615 31.700 0.251 0.000 0.842 107 R N 1.805 122.414 120.500 0.181 0.000 2.115 107 R HA -0.002 4.337 4.340 -0.001 0.000 0.230 107 R C 0.103 176.448 176.300 0.074 0.000 1.111 107 R CA 1.313 57.484 56.100 0.117 0.000 0.976 107 R CB 0.050 30.402 30.300 0.087 0.000 0.870 107 R HN 0.460 nan 8.270 nan 0.000 0.445 108 T N -1.297 113.294 114.554 0.062 0.000 2.912 108 T HA 0.431 4.781 4.350 -0.001 0.000 0.288 108 T C 0.628 175.355 174.700 0.045 0.000 1.030 108 T CA -0.268 61.853 62.100 0.036 0.000 1.020 108 T CB 1.909 70.783 68.868 0.009 0.000 1.056 108 T HN 0.236 nan 8.240 nan 0.000 0.480 109 R N 1.758 122.274 120.500 0.027 0.000 2.087 109 R HA 0.248 4.587 4.340 -0.001 0.000 0.216 109 R C 0.870 177.162 176.300 -0.013 0.000 1.114 109 R CA 0.734 56.851 56.100 0.028 0.000 1.002 109 R CB -1.239 29.075 30.300 0.023 0.000 0.903 109 R HN 0.714 nan 8.270 nan 0.000 0.445 110 N N -1.299 117.381 118.700 -0.033 0.000 2.424 110 N HA 0.589 5.328 4.740 -0.001 0.000 0.257 110 N C -0.256 175.177 175.510 -0.129 0.000 1.250 110 N CA 0.990 53.997 53.050 -0.072 0.000 0.946 110 N CB 0.693 39.153 38.487 -0.044 0.000 1.175 110 N HN 0.543 nan 8.380 nan 0.000 0.477 111 F N -2.291 117.550 119.950 -0.180 0.000 2.877 111 F HA 0.785 5.311 4.527 -0.001 0.000 0.319 111 F C -0.237 175.482 175.800 -0.135 0.000 1.174 111 F CA -1.013 56.855 58.000 -0.220 0.000 0.903 111 F CB 0.943 39.618 39.000 -0.542 0.000 1.357 111 F HN 0.550 nan 8.300 nan 0.000 0.472 112 T N -0.275 114.228 114.554 -0.084 0.000 2.906 112 T HA 0.714 5.063 4.350 -0.001 0.000 0.295 112 T C -1.194 173.523 174.700 0.028 0.000 1.061 112 T CA -0.765 61.324 62.100 -0.018 0.000 1.000 112 T CB 2.349 71.216 68.868 -0.002 0.000 1.103 112 T HN 1.083 nan 8.240 nan 0.000 0.486 113 R N 0.961 121.496 120.500 0.059 0.000 2.473 113 R HA 0.448 4.787 4.340 -0.001 0.000 0.303 113 R C -1.030 175.323 176.300 0.088 0.000 1.002 113 R CA -0.603 55.557 56.100 0.099 0.000 0.884 113 R CB 1.144 31.522 30.300 0.131 0.000 1.173 113 R HN 0.604 nan 8.270 nan 0.000 0.464 114 K N 3.808 124.262 120.400 0.089 0.000 2.265 114 K HA 0.486 4.805 4.320 -0.001 0.000 0.267 114 K C -0.477 176.192 176.600 0.116 0.000 0.994 114 K CA -0.939 55.401 56.287 0.087 0.000 0.860 114 K CB 1.453 33.992 32.500 0.066 0.000 1.099 114 K HN 0.235 nan 8.250 nan 0.000 0.448 115 R N 2.150 122.732 120.500 0.137 0.000 2.698 115 R HA 0.362 4.701 4.340 -0.001 0.000 0.275 115 R C -0.267 176.160 176.300 0.211 0.000 1.001 115 R CA -0.942 55.282 56.100 0.206 0.000 0.896 115 R CB 1.640 32.076 30.300 0.227 0.000 1.218 115 R HN 0.601 nan 8.270 nan 0.000 0.462 116 R N 1.508 122.172 120.500 0.272 0.000 2.738 116 R HA 0.223 4.562 4.340 -0.001 0.000 0.268 116 R C -1.970 174.468 176.300 0.230 0.000 1.062 116 R CA -1.447 54.738 56.100 0.141 0.000 1.158 116 R CB -0.187 30.064 30.300 -0.082 0.000 1.046 116 R HN 0.241 nan 8.270 nan 0.000 0.493 117 P HA -0.048 nan 4.420 nan 0.000 0.266 117 P C 0.619 178.054 177.300 0.224 0.000 1.195 117 P CA 0.234 63.410 63.100 0.126 0.000 0.768 117 P CB 0.420 32.148 31.700 0.047 0.000 0.838 118 I N 2.615 123.344 120.570 0.265 0.000 2.248 118 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 118 I C 1.680 177.972 176.117 0.291 0.000 1.107 118 I CA 2.284 63.793 61.300 0.350 0.000 1.373 118 I CB -0.263 37.849 38.000 0.188 0.000 1.055 118 I HN 0.412 nan 8.210 nan 0.000 0.418 119 T N -1.933 112.711 114.554 0.149 0.000 2.962 119 T HA -0.128 4.221 4.350 -0.001 0.000 0.270 119 T C 1.914 176.643 174.700 0.049 0.000 1.088 119 T CA 1.133 63.290 62.100 0.096 0.000 1.127 119 T CB -0.814 68.087 68.868 0.056 0.000 0.883 119 T HN 0.572 nan 8.240 nan 0.000 0.493 120 S N 0.371 116.047 115.700 -0.041 0.000 2.481 120 S HA 0.089 4.558 4.470 -0.001 0.000 0.231 120 S C 1.419 175.856 174.600 -0.271 0.000 0.996 120 S CA 0.013 58.085 58.200 -0.214 0.000 0.942 120 S CB -0.806 62.169 63.200 -0.374 0.000 0.768 120 S HN 0.502 nan 8.310 nan 0.000 0.520 121 F N 0.568 120.577 119.950 0.098 0.000 2.530 121 F HA 0.490 5.016 4.527 -0.000 0.000 0.292 121 F C 0.700 176.570 175.800 0.117 0.000 1.109 121 F CA -0.509 57.570 58.000 0.132 0.000 1.450 121 F CB -0.035 39.072 39.000 0.177 0.000 1.114 121 F HN 0.202 nan 8.300 nan 0.000 0.560 122 L N 0.782 122.161 121.223 0.259 0.000 2.275 122 L HA 0.259 4.598 4.340 -0.001 0.000 0.288 122 L C 1.033 177.985 176.870 0.137 0.000 1.046 122 L CA -0.094 54.861 54.840 0.193 0.000 0.805 122 L CB 0.939 43.098 42.059 0.166 0.000 1.193 122 L HN 0.087 nan 8.230 nan 0.000 0.426 123 E N 1.923 122.202 120.200 0.131 0.000 2.152 123 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 123 E C -0.116 176.539 176.600 0.091 0.000 0.983 123 E CA 0.667 57.126 56.400 0.099 0.000 0.818 123 E CB 0.089 29.845 29.700 0.093 0.000 0.758 123 E HN 0.682 nan 8.360 nan 0.000 0.467 124 N N 1.511 120.279 118.700 0.112 0.000 2.467 124 N HA 0.048 4.787 4.740 -0.001 0.000 0.262 124 N C -0.585 174.980 175.510 0.091 0.000 1.234 124 N CA -0.135 52.981 53.050 0.110 0.000 0.952 124 N CB 0.511 39.092 38.487 0.157 0.000 1.158 124 N HN -0.116 nan 8.380 nan 0.000 0.463 125 D N 0.862 121.308 120.400 0.078 0.000 2.389 125 D HA -0.018 4.622 4.640 -0.001 0.000 0.247 125 D C 1.089 177.428 176.300 0.065 0.000 1.128 125 D CA -0.343 53.695 54.000 0.063 0.000 0.884 125 D CB 0.827 41.658 40.800 0.052 0.000 1.194 125 D HN 0.322 nan 8.370 nan 0.000 0.441 126 L N 3.131 124.387 121.223 0.055 0.000 2.187 126 L HA -0.199 4.140 4.340 -0.001 0.000 0.213 126 L C 1.534 178.423 176.870 0.033 0.000 1.100 126 L CA 1.877 56.744 54.840 0.045 0.000 0.765 126 L CB -0.490 41.593 42.059 0.041 0.000 0.904 126 L HN 0.356 nan 8.230 nan 0.000 0.437 127 E N -0.573 119.649 120.200 0.036 0.000 2.347 127 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 127 E C 1.735 178.361 176.600 0.044 0.000 1.008 127 E CA 0.919 57.338 56.400 0.032 0.000 0.852 127 E CB -0.156 29.563 29.700 0.031 0.000 0.783 127 E HN 0.576 nan 8.360 nan 0.000 0.505 128 E N 0.053 120.293 120.200 0.066 0.000 2.511 128 E HA -0.005 4.344 4.350 -0.001 0.000 0.196 128 E C -0.481 176.195 176.600 0.126 0.000 1.066 128 E CA -0.042 56.420 56.400 0.103 0.000 0.871 128 E CB 0.223 29.998 29.700 0.125 0.000 0.863 128 E HN 0.077 nan 8.360 nan 0.000 0.520 129 L N 2.130 123.375 121.223 0.037 0.000 2.275 129 L HA 0.280 4.619 4.340 -0.001 0.000 0.288 129 L C -2.108 174.709 176.870 -0.089 0.000 1.046 129 L CA -2.289 52.491 54.840 -0.099 0.000 0.805 129 L CB 0.533 42.510 42.059 -0.137 0.000 1.193 129 L HN -0.153 nan 8.230 nan 0.000 0.426 130 P HA 0.213 nan 4.420 nan 0.000 0.272 130 P C -2.191 175.057 177.300 -0.087 0.000 1.230 130 P CA -1.399 61.668 63.100 -0.055 0.000 0.788 130 P CB 0.070 31.768 31.700 -0.002 0.000 0.949 131 P HA -0.183 nan 4.420 nan 0.000 0.216 131 P C 1.112 178.352 177.300 -0.100 0.000 1.150 131 P CA 1.559 64.613 63.100 -0.075 0.000 0.843 131 P CB -0.003 31.657 31.700 -0.066 0.000 0.787 132 E N -0.919 119.221 120.200 -0.101 0.000 2.110 132 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 132 E C 1.887 178.434 176.600 -0.089 0.000 0.988 132 E CA 0.959 57.279 56.400 -0.134 0.000 0.804 132 E CB -0.704 28.878 29.700 -0.195 0.000 0.745 132 E HN 0.211 nan 8.360 nan 0.000 0.458 133 I N 0.081 120.583 120.570 -0.114 0.000 2.406 133 I HA -0.132 4.037 4.170 -0.001 0.000 0.249 133 I C 2.156 178.201 176.117 -0.120 0.000 1.122 133 I CA 0.648 61.851 61.300 -0.161 0.000 1.431 133 I CB -1.127 36.580 38.000 -0.489 0.000 1.087 133 I HN -0.007 nan 8.210 nan 0.000 0.424 134 V N 1.564 121.409 119.914 -0.115 0.000 2.282 134 V HA -0.333 3.786 4.120 -0.001 0.000 0.249 134 V C 2.684 178.743 176.094 -0.057 0.000 1.057 134 V CA 2.222 64.479 62.300 -0.071 0.000 1.032 134 V CB -0.860 30.925 31.823 -0.063 0.000 0.645 134 V HN 0.410 nan 8.190 nan 0.000 0.447 135 K N -0.179 120.175 120.400 -0.075 0.000 2.026 135 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 135 K C 2.084 178.679 176.600 -0.009 0.000 1.048 135 K CA 1.823 58.064 56.287 -0.077 0.000 0.929 135 K CB -0.271 32.141 32.500 -0.148 0.000 0.713 135 K HN 0.430 nan 8.250 nan 0.000 0.439 136 I N 0.516 121.094 120.570 0.013 0.000 2.226 136 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 136 I C 2.152 178.278 176.117 0.016 0.000 1.100 136 I CA 0.901 62.233 61.300 0.053 0.000 1.374 136 I CB -0.135 37.910 38.000 0.075 0.000 1.057 136 I HN 0.007 nan 8.210 nan 0.000 0.413 137 V N 0.300 120.209 119.914 -0.009 0.000 2.343 137 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 137 V C 1.342 177.404 176.094 -0.052 0.000 1.051 137 V CA 1.346 63.627 62.300 -0.031 0.000 1.036 137 V CB -0.659 31.161 31.823 -0.005 0.000 0.654 137 V HN 0.410 nan 8.190 nan 0.000 0.451 141 I N 2.376 122.691 120.570 -0.423 0.000 2.454 141 I HA 0.056 4.225 4.170 -0.001 0.000 0.254 141 I C 1.913 177.915 176.117 -0.192 0.000 1.156 141 I CA 1.263 62.297 61.300 -0.442 0.000 1.433 141 I CB -1.151 36.654 38.000 -0.324 0.000 1.082 141 I HN 0.328 nan 8.210 nan 0.000 0.432 142 L N 0.440 121.603 121.223 -0.100 0.000 2.610 142 L HA 0.080 4.419 4.340 -0.001 0.000 0.232 142 L C 1.384 178.257 176.870 0.005 0.000 1.149 142 L CA -0.289 54.565 54.840 0.023 0.000 0.872 142 L CB -0.610 41.500 42.059 0.084 0.000 0.992 142 L HN 0.085 nan 8.230 nan 0.000 0.447 143 A N 1.343 123.992 122.820 -0.284 0.000 2.466 143 A HA 0.290 4.610 4.320 -0.001 0.000 0.238 143 A C -2.045 175.538 177.584 -0.002 0.000 1.074 143 A CA -0.804 50.945 52.037 -0.479 0.000 0.774 143 A CB -0.418 17.995 19.000 -0.979 0.000 1.015 143 A HN -0.031 nan 8.150 nan 0.000 0.498 144 P HA 0.362 nan 4.420 nan 0.000 0.276 144 P C -0.620 176.690 177.300 0.016 0.000 1.252 144 P CA -0.181 62.959 63.100 0.066 0.000 0.802 144 P CB 1.295 33.049 31.700 0.090 0.000 1.035 145 S N -1.044 114.632 115.700 -0.040 0.000 2.537 145 S HA 0.648 5.117 4.470 -0.001 0.000 0.270 145 S C -0.556 173.950 174.600 -0.156 0.000 1.142 145 S CA -1.000 57.108 58.200 -0.153 0.000 0.870 145 S CB 1.017 64.069 63.200 -0.246 0.000 1.112 145 S HN 0.585 nan 8.310 nan 0.000 0.466 146 A N 2.743 125.447 122.820 -0.192 0.000 2.573 146 A HA 0.406 4.725 4.320 -0.001 0.000 0.250 146 A C 1.255 178.815 177.584 -0.039 0.000 1.049 146 A CA 0.168 52.161 52.037 -0.074 0.000 0.767 146 A CB -1.254 17.744 19.000 -0.004 0.000 0.965 146 A HN 1.758 nan 8.150 nan 0.000 0.514 147 L N 0.881 122.108 121.223 0.007 0.000 4.179 147 L HA -0.315 4.024 4.340 -0.001 0.000 0.418 147 L C 0.899 177.760 176.870 -0.014 0.000 1.168 147 L CA 0.678 55.522 54.840 0.006 0.000 0.972 147 L CB -2.080 39.981 42.059 0.004 0.000 2.005 147 L HN 1.112 nan 8.230 nan 0.000 0.935 148 N N 0.334 119.020 118.700 -0.023 0.000 2.696 148 N HA -0.232 4.507 4.740 -0.001 0.000 0.249 148 N C 1.359 176.824 175.510 -0.075 0.000 1.090 148 N CA 1.606 54.639 53.050 -0.029 0.000 0.716 148 N CB -0.155 38.343 38.487 0.019 0.000 1.020 148 N HN 0.755 nan 8.380 nan 0.000 0.548 149 R N 0.081 120.501 120.500 -0.133 0.000 2.236 149 R HA 0.005 4.344 4.340 -0.001 0.000 0.208 149 R C 0.169 176.308 176.300 -0.268 0.000 1.036 149 R CA 0.941 56.947 56.100 -0.157 0.000 1.001 149 R CB -0.171 30.047 30.300 -0.137 0.000 0.896 149 R HN 0.463 nan 8.270 nan 0.000 0.464 150 Q N 1.064 120.560 119.800 -0.506 0.000 2.453 150 Q HA -0.075 4.264 4.340 -0.001 0.000 0.330 150 Q C -2.058 173.363 176.000 -0.966 0.000 1.417 150 Q CA 0.193 55.403 55.803 -0.988 0.000 0.902 150 Q CB -0.864 27.788 28.738 -0.143 0.000 1.154 150 Q HN 0.464 nan 8.270 nan 0.000 0.395 151 P HA 0.007 nan 4.420 nan 0.000 0.226 151 P C -0.769 176.317 177.300 -0.358 0.000 1.758 151 P CA 0.274 63.046 63.100 -0.546 0.000 0.896 151 P CB -0.079 31.398 31.700 -0.372 0.000 1.784 152 W N 0.577 122.001 121.300 0.207 0.000 2.632 152 W HA 0.518 5.178 4.660 -0.000 0.000 0.328 152 W C 0.129 176.803 176.519 0.259 0.000 1.044 152 W CA -0.806 56.652 57.345 0.187 0.000 1.225 152 W CB 1.909 31.424 29.460 0.092 0.000 1.396 152 W HN -0.058 nan 8.180 nan 0.000 0.499 153 K N 2.963 123.604 120.400 0.402 0.000 2.376 153 K HA 0.629 4.949 4.320 -0.001 0.000 0.257 153 K C -1.036 175.722 176.600 0.263 0.000 0.939 153 K CA -0.451 56.016 56.287 0.300 0.000 0.809 153 K CB 1.222 33.839 32.500 0.195 0.000 1.121 153 K HN 0.475 nan 8.250 nan 0.000 0.425 154 I N 3.470 124.188 120.570 0.246 0.000 2.509 154 I HA 0.391 4.561 4.170 -0.001 0.000 0.293 154 I C -0.662 175.558 176.117 0.171 0.000 1.020 154 I CA -0.863 60.552 61.300 0.192 0.000 1.088 154 I CB 2.024 40.125 38.000 0.168 0.000 1.267 154 I HN 0.467 nan 8.210 nan 0.000 0.430 155 K N 5.349 125.843 120.400 0.156 0.000 2.482 155 K HA 0.376 4.695 4.320 -0.001 0.000 0.251 155 K C -1.930 174.780 176.600 0.183 0.000 0.936 155 K CA -0.666 55.711 56.287 0.149 0.000 0.791 155 K CB 2.168 34.730 32.500 0.102 0.000 1.213 155 K HN 0.513 nan 8.250 nan 0.000 0.428 156 Y N 2.908 123.244 120.300 0.060 0.000 2.331 156 Y HA 0.232 4.781 4.550 -0.001 0.000 0.338 156 Y C 0.422 176.347 175.900 0.041 0.000 0.992 156 Y CA -0.216 57.916 58.100 0.053 0.000 1.121 156 Y CB 1.685 40.179 38.460 0.058 0.000 1.184 156 Y HN 0.692 nan 8.280 nan 0.000 0.469 157 T N 1.162 115.398 114.554 -0.531 0.000 3.044 157 T HA 0.492 4.842 4.350 -0.001 0.000 0.260 157 T C 1.056 175.395 174.700 -0.602 0.000 1.019 157 T CA 0.311 62.143 62.100 -0.446 0.000 0.921 157 T CB 0.034 68.777 68.868 -0.208 0.000 1.053 157 T HN 1.221 nan 8.240 nan 0.000 0.533 158 G N 1.161 109.250 108.800 -1.184 0.000 4.024 158 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.206 158 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.206 158 G C 1.199 175.941 174.900 -0.263 0.000 1.608 158 G CA -0.109 44.638 45.100 -0.589 0.000 1.221 158 G HN 0.854 nan 8.290 nan 0.000 0.623 159 G N 0.839 109.527 108.800 -0.188 0.000 2.551 159 G HA2 0.456 4.415 3.960 -0.001 0.000 0.216 159 G HA3 0.456 4.415 3.960 -0.001 0.000 0.216 159 G C 0.499 175.366 174.900 -0.056 0.000 1.137 159 G CA 1.401 46.445 45.100 -0.093 0.000 0.798 159 G HN 0.656 nan 8.290 nan 0.000 0.536 160 E N -1.197 118.965 120.200 -0.063 0.000 2.393 160 E HA 0.549 4.899 4.350 -0.001 0.000 0.273 160 E C -1.983 174.679 176.600 0.104 0.000 0.918 160 E CA -0.950 55.460 56.400 0.017 0.000 0.773 160 E CB 2.687 32.383 29.700 -0.006 0.000 1.275 160 E HN -0.011 nan 8.360 nan 0.000 0.451 161 L N 1.602 122.916 121.223 0.152 0.000 2.349 161 L HA 0.436 4.775 4.340 -0.001 0.000 0.278 161 L C -1.524 175.429 176.870 0.138 0.000 0.996 161 L CA -0.525 54.431 54.840 0.193 0.000 0.825 161 L CB 1.083 43.263 42.059 0.201 0.000 1.243 161 L HN 0.695 nan 8.230 nan 0.000 0.412 162 c N 5.698 124.375 118.600 0.129 0.000 2.351 162 c HA 0.645 5.215 4.570 -0.001 0.000 0.326 162 c C 0.092 174.265 174.090 0.139 0.000 1.272 162 c CA -0.981 55.420 56.329 0.120 0.000 1.650 162 c CB 0.513 43.077 42.510 0.089 0.000 2.257 162 c HN 0.643 nan 8.230 nan 0.000 0.505 163 I N 2.805 123.471 120.570 0.160 0.000 2.389 163 I HA 0.373 4.542 4.170 -0.001 0.000 0.288 163 I C -0.082 176.175 176.117 0.233 0.000 0.999 163 I CA 0.312 61.721 61.300 0.182 0.000 1.129 163 I CB 1.516 39.597 38.000 0.136 0.000 1.288 163 I HN 0.602 nan 8.210 nan 0.000 0.444 164 S N 3.854 119.698 115.700 0.240 0.000 2.503 164 S HA 0.726 5.196 4.470 -0.001 0.000 0.301 164 S C -0.581 174.188 174.600 0.282 0.000 1.087 164 S CA -0.674 57.672 58.200 0.243 0.000 1.042 164 S CB 1.989 65.290 63.200 0.168 0.000 1.043 164 S HN 0.634 nan 8.310 nan 0.000 0.489 165 S N 0.473 116.357 115.700 0.306 0.000 2.537 165 S HA 0.282 4.752 4.470 -0.001 0.000 0.271 165 S C -0.290 174.499 174.600 0.315 0.000 1.148 165 S CA -0.599 57.764 58.200 0.271 0.000 0.868 165 S CB 1.085 64.454 63.200 0.283 0.000 1.115 165 S HN 0.604 nan 8.310 nan 0.000 0.461 166 E N 1.617 121.947 120.200 0.217 0.000 2.481 166 E HA 0.102 4.451 4.350 -0.001 0.000 0.195 166 E C -0.089 176.665 176.600 0.256 0.000 1.047 166 E CA 0.342 56.889 56.400 0.244 0.000 0.867 166 E CB 0.119 29.895 29.700 0.128 0.000 0.858 166 E HN 0.272 nan 8.360 nan 0.000 0.513 167 R N 1.492 122.089 120.500 0.162 0.000 2.312 167 R HA 0.199 4.538 4.340 -0.001 0.000 0.310 167 R C -1.851 174.424 176.300 -0.041 0.000 1.064 167 R CA -2.091 54.040 56.100 0.052 0.000 0.983 167 R CB 0.873 31.168 30.300 -0.008 0.000 1.139 167 R HN -0.074 nan 8.270 nan 0.000 0.536 168 P HA -0.118 nan 4.420 nan 0.000 0.217 168 P C 1.284 178.437 177.300 -0.244 0.000 1.150 168 P CA 0.765 63.522 63.100 -0.571 0.000 0.832 168 P CB 0.404 31.501 31.700 -1.004 0.000 0.787 169 V N 1.524 121.373 119.914 -0.110 0.000 2.295 169 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 169 V C 2.296 178.309 176.094 -0.135 0.000 1.049 169 V CA 2.307 64.574 62.300 -0.055 0.000 1.024 169 V CB -1.394 30.441 31.823 0.019 0.000 0.648 169 V HN 0.071 nan 8.190 nan 0.000 0.447 170 D N -0.029 120.298 120.400 -0.121 0.000 2.123 170 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 170 D C 2.135 178.567 176.300 0.221 0.000 0.992 170 D CA 1.211 55.204 54.000 -0.012 0.000 0.833 170 D CB -0.266 40.511 40.800 -0.039 0.000 0.954 170 D HN 0.359 nan 8.370 nan 0.000 0.455 171 L N 0.847 122.167 121.223 0.161 0.000 1.990 171 L HA -0.162 4.177 4.340 -0.001 0.000 0.213 171 L C 2.396 179.292 176.870 0.044 0.000 1.072 171 L CA 1.954 56.898 54.840 0.174 0.000 0.755 171 L CB -0.612 41.521 42.059 0.123 0.000 0.889 171 L HN 0.076 nan 8.230 nan 0.000 0.432 172 G N -0.211 108.578 108.800 -0.019 0.000 2.418 172 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 172 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 172 G C 1.504 176.471 174.900 0.112 0.000 1.158 172 G CA 1.043 46.166 45.100 0.040 0.000 0.771 172 G HN 0.419 nan 8.290 nan 0.000 0.545 173 I N 1.380 121.947 120.570 -0.004 0.000 2.127 173 I HA -0.228 3.941 4.170 -0.001 0.000 0.241 173 I C 3.318 179.348 176.117 -0.144 0.000 1.075 173 I CA 1.195 62.452 61.300 -0.071 0.000 1.334 173 I CB -0.267 37.585 38.000 -0.247 0.000 1.040 173 I HN 0.252 nan 8.210 nan 0.000 0.405 174 A N 0.420 123.082 122.820 -0.262 0.000 1.933 174 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 174 A C 2.248 179.706 177.584 -0.211 0.000 1.175 174 A CA 1.490 53.196 52.037 -0.552 0.000 0.628 174 A CB -0.813 17.534 19.000 -1.090 0.000 0.814 174 A HN 0.395 nan 8.150 nan 0.000 0.444 175 L N 0.815 122.026 121.223 -0.020 0.000 2.083 175 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 175 L C 2.796 179.880 176.870 0.357 0.000 1.083 175 L CA 2.532 57.464 54.840 0.153 0.000 0.752 175 L CB -0.549 41.582 42.059 0.121 0.000 0.899 175 L HN 0.540 nan 8.230 nan 0.000 0.433 176 S N -1.879 114.012 115.700 0.319 0.000 2.368 176 S HA -0.265 4.204 4.470 -0.001 0.000 0.225 176 S C 2.018 176.726 174.600 0.181 0.000 1.030 176 S CA 1.407 59.661 58.200 0.090 0.000 0.999 176 S CB -1.062 62.037 63.200 -0.168 0.000 0.844 176 S HN 0.663 nan 8.310 nan 0.000 0.459 177 H N 1.368 120.421 119.070 -0.028 0.000 2.353 177 H HA 0.047 4.603 4.556 -0.000 0.000 0.300 177 H C 2.692 178.013 175.328 -0.012 0.000 1.090 177 H CA 1.116 57.131 56.048 -0.055 0.000 1.327 177 H CB -0.296 29.392 29.762 -0.124 0.000 1.383 177 H HN 0.629 nan 8.280 nan 0.000 0.508 178 A N 1.005 123.917 122.820 0.154 0.000 1.898 178 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 178 A C 2.218 179.899 177.584 0.163 0.000 1.181 178 A CA 1.404 53.517 52.037 0.126 0.000 0.620 178 A CB -1.015 18.049 19.000 0.107 0.000 0.819 178 A HN 0.523 nan 8.150 nan 0.000 0.442 179 Y N 0.608 120.984 120.300 0.126 0.000 2.097 179 Y HA -0.197 4.352 4.550 -0.002 0.000 0.282 179 Y C 1.948 177.882 175.900 0.057 0.000 1.152 179 Y CA 2.078 60.261 58.100 0.139 0.000 1.136 179 Y CB -0.355 38.273 38.460 0.279 0.000 0.975 179 Y HN 0.202 nan 8.280 nan 0.000 0.498 180 L N -0.250 120.966 121.223 -0.013 0.000 2.093 180 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 180 L C 2.603 179.319 176.870 -0.257 0.000 1.085 180 L CA 1.874 56.600 54.840 -0.190 0.000 0.755 180 L CB -1.014 40.975 42.059 -0.117 0.000 0.904 180 L HN 0.435 nan 8.230 nan 0.000 0.435 181 T N -2.923 111.528 114.554 -0.172 0.000 2.857 181 T HA -0.028 4.322 4.350 -0.001 0.000 0.266 181 T C 1.977 176.649 174.700 -0.047 0.000 1.048 181 T CA 0.752 62.759 62.100 -0.155 0.000 1.139 181 T CB -0.315 68.573 68.868 0.034 0.000 0.874 181 T HN 0.269 nan 8.240 nan 0.000 0.455 182 A N 1.939 124.762 122.820 0.004 0.000 1.933 182 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 182 A C 2.515 180.147 177.584 0.081 0.000 1.175 182 A CA 1.635 53.755 52.037 0.139 0.000 0.628 182 A CB -0.798 18.311 19.000 0.182 0.000 0.814 182 A HN 0.532 nan 8.150 nan 0.000 0.444 183 R N -0.412 119.994 120.500 -0.158 0.000 2.073 183 R HA -0.206 4.133 4.340 -0.001 0.000 0.234 183 R C 2.174 178.409 176.300 -0.108 0.000 1.134 183 R CA 1.917 57.897 56.100 -0.200 0.000 0.952 183 R CB -0.229 29.809 30.300 -0.435 0.000 0.850 183 R HN 0.528 nan 8.270 nan 0.000 0.433 184 E N 0.688 120.798 120.200 -0.150 0.000 2.051 184 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 184 E C 1.837 178.409 176.600 -0.046 0.000 0.991 184 E CA 1.678 58.003 56.400 -0.124 0.000 0.799 184 E CB -0.231 29.301 29.700 -0.280 0.000 0.748 184 E HN 0.445 nan 8.360 nan 0.000 0.449 185 I N -0.619 119.918 120.570 -0.054 0.000 2.179 185 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 185 I C 1.537 177.468 176.117 -0.311 0.000 1.088 185 I CA 1.064 62.245 61.300 -0.199 0.000 1.357 185 I CB -0.175 37.595 38.000 -0.384 0.000 1.051 185 I HN 0.098 nan 8.210 nan 0.000 0.409 186 F N 0.573 120.524 119.950 0.001 0.000 2.754 186 F HA 0.115 4.641 4.527 -0.002 0.000 0.297 186 F C 1.003 176.796 175.800 -0.012 0.000 1.122 186 F CA 0.068 58.067 58.000 -0.003 0.000 1.400 186 F CB -0.023 38.974 39.000 -0.004 0.000 1.117 186 F HN -0.133 nan 8.300 nan 0.000 0.587 187 K N 1.137 121.595 120.400 0.097 0.000 3.069 187 K HA -0.207 4.113 4.320 -0.001 0.000 0.267 187 K C -0.464 176.168 176.600 0.054 0.000 1.082 187 K CA 0.528 56.843 56.287 0.047 0.000 0.782 187 K CB -1.432 31.087 32.500 0.033 0.000 1.230 187 K HN 0.293 nan 8.250 nan 0.000 0.488 188 R N 0.156 120.699 120.500 0.072 0.000 2.867 188 R HA 0.306 4.645 4.340 -0.001 0.000 0.268 188 R C -0.267 176.036 176.300 0.006 0.000 1.014 188 R CA -1.029 55.096 56.100 0.040 0.000 0.946 188 R CB 0.962 31.290 30.300 0.046 0.000 1.208 188 R HN -0.000 nan 8.270 nan 0.000 0.477 189 E N 2.698 122.902 120.200 0.007 0.000 2.070 189 E HA 0.215 4.564 4.350 -0.001 0.000 0.282 189 E C -2.214 174.413 176.600 0.044 0.000 1.104 189 E CA -1.830 54.583 56.400 0.021 0.000 0.876 189 E CB 0.548 30.281 29.700 0.056 0.000 1.055 189 E HN 0.101 nan 8.360 nan 0.000 0.401 190 P HA 0.001 nan 4.420 nan 0.000 0.269 190 P C -0.997 176.410 177.300 0.180 0.000 1.215 190 P CA -0.280 62.873 63.100 0.088 0.000 0.780 190 P CB 0.748 32.503 31.700 0.092 0.000 0.898 191 V N 4.010 123.989 119.914 0.107 0.000 2.427 191 V HA 0.333 4.452 4.120 -0.001 0.000 0.286 191 V C 0.401 176.548 176.094 0.088 0.000 1.034 191 V CA -0.395 61.956 62.300 0.085 0.000 0.893 191 V CB 1.032 32.877 31.823 0.037 0.000 0.982 191 V HN 0.347 nan 8.190 nan 0.000 0.452 192 I N 4.806 125.414 120.570 0.064 0.000 2.354 192 I HA 0.486 4.656 4.170 -0.001 0.000 0.292 192 I C -0.053 176.099 176.117 0.058 0.000 0.989 192 I CA -0.112 61.222 61.300 0.057 0.000 1.188 192 I CB 1.312 39.278 38.000 -0.058 0.000 1.342 192 I HN 0.572 nan 8.210 nan 0.000 0.457 193 Q N 5.462 125.306 119.800 0.073 0.000 2.305 193 Q HA 0.362 4.701 4.340 -0.001 0.000 0.271 193 Q C -0.916 175.017 176.000 -0.112 0.000 1.046 193 Q CA -1.023 54.783 55.803 0.005 0.000 0.798 193 Q CB 3.211 31.939 28.738 -0.017 0.000 1.286 193 Q HN 0.440 nan 8.270 nan 0.000 0.435 194 K N 2.428 122.650 120.400 -0.297 0.000 2.350 194 K HA 0.204 4.523 4.320 -0.001 0.000 0.279 194 K C -0.677 175.706 176.600 -0.361 0.000 1.027 194 K CA -0.139 55.713 56.287 -0.724 0.000 0.969 194 K CB 0.589 32.673 32.500 -0.693 0.000 0.954 194 K HN 0.413 nan 8.250 nan 0.000 0.474 195 R N 2.651 122.952 120.500 -0.331 0.000 2.435 195 R HA 0.284 4.624 4.340 -0.001 0.000 0.308 195 R C 0.232 176.437 176.300 -0.157 0.000 0.975 195 R CA 0.018 56.014 56.100 -0.174 0.000 0.867 195 R CB 0.961 31.198 30.300 -0.104 0.000 1.171 195 R HN 1.039 nan 8.270 nan 0.000 0.470 196 G N 2.982 111.702 108.800 -0.133 0.000 2.566 196 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.280 196 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.280 196 G C 0.609 175.411 174.900 -0.164 0.000 1.225 196 G CA 0.478 45.506 45.100 -0.120 0.000 0.966 196 G HN 0.610 nan 8.290 nan 0.000 0.560 197 E N 0.823 120.918 120.200 -0.175 0.000 2.190 197 E HA 0.145 4.495 4.350 -0.001 0.000 0.191 197 E C 0.939 177.256 176.600 -0.473 0.000 0.978 197 E CA 1.099 57.336 56.400 -0.272 0.000 0.839 197 E CB 0.180 29.749 29.700 -0.218 0.000 0.787 197 E HN 0.616 nan 8.360 nan 0.000 0.473 198 D N -0.375 119.856 120.400 -0.283 0.000 2.740 198 D HA 0.064 4.704 4.640 -0.001 0.000 0.305 198 D C -0.522 175.871 176.300 0.155 0.000 1.583 198 D CA -0.192 53.700 54.000 -0.179 0.000 0.790 198 D CB 0.068 40.800 40.800 -0.113 0.000 1.187 198 D HN -0.244 nan 8.370 nan 0.000 0.447 199 T N 0.188 114.792 114.554 0.082 0.000 2.893 199 T HA 0.477 4.826 4.350 -0.001 0.000 0.293 199 T C -1.469 173.257 174.700 0.043 0.000 1.027 199 T CA -0.380 61.797 62.100 0.129 0.000 0.988 199 T CB 1.563 70.458 68.868 0.045 0.000 1.043 199 T HN -0.054 nan 8.240 nan 0.000 0.461 200 Y N 0.571 120.933 120.300 0.104 0.000 2.391 200 Y HA 0.520 5.069 4.550 -0.001 0.000 0.341 200 Y C -0.025 175.907 175.900 0.053 0.000 0.965 200 Y CA -0.787 57.352 58.100 0.064 0.000 1.067 200 Y CB 1.390 39.879 38.460 0.048 0.000 1.199 200 Y HN 0.655 nan 8.280 nan 0.000 0.450 201 c N 4.039 122.718 118.600 0.131 0.000 2.411 201 c HA 0.601 5.170 4.570 -0.001 0.000 0.330 201 c C -0.527 173.629 174.090 0.110 0.000 1.224 201 c CA -0.949 55.441 56.329 0.102 0.000 1.770 201 c CB 0.971 43.507 42.510 0.044 0.000 2.297 201 c HN 0.642 nan 8.230 nan 0.000 0.507 202 L N 3.751 125.042 121.223 0.113 0.000 2.280 202 L HA 0.554 4.893 4.340 -0.001 0.000 0.287 202 L C -0.328 176.585 176.870 0.072 0.000 1.023 202 L CA -0.014 54.896 54.840 0.117 0.000 0.819 202 L CB 0.590 42.741 42.059 0.153 0.000 1.212 202 L HN 0.556 nan 8.230 nan 0.000 0.420 203 I N 6.316 126.913 120.570 0.045 0.000 2.363 203 I HA 0.028 4.197 4.170 -0.001 0.000 0.292 203 I C 1.094 177.189 176.117 -0.036 0.000 1.075 203 I CA 0.029 61.328 61.300 -0.003 0.000 1.333 203 I CB 0.669 38.662 38.000 -0.011 0.000 1.415 203 I HN 0.723 nan 8.210 nan 0.000 0.502 204 L N 5.122 126.285 121.223 -0.100 0.000 2.044 204 L HA -0.070 4.269 4.340 -0.001 0.000 0.205 204 L C 1.142 177.745 176.870 -0.444 0.000 1.075 204 L CA 1.209 55.916 54.840 -0.222 0.000 0.747 204 L CB -0.250 41.637 42.059 -0.286 0.000 0.903 204 L HN 0.627 nan 8.230 nan 0.000 0.435 205 N N 0.029 118.443 118.700 -0.476 0.000 2.813 205 N HA 0.217 4.956 4.740 -0.001 0.000 0.282 205 N C -2.246 173.155 175.510 -0.183 0.000 1.748 205 N CA -1.379 51.411 53.050 -0.434 0.000 0.860 205 N CB 0.384 38.504 38.487 -0.612 0.000 1.204 205 N HN 0.032 nan 8.380 nan 0.000 0.490 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 206 P CB 0.000 31.682 31.700 -0.031 0.000 0.726