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 1xrh_1_E DATA FIRST_RESID 2 DATA SEQUENCE SSKISRETLH QLIENKLCQA GLKREHAATV AEVLVYADAR GIHSHGAVRV DATA SEQUENCE EYYAERISKG GTNREPEFRL EETGPCSAIL HADNAAGQVA AKXGXEHAIK DATA SEQUENCE TAQQNGVAVV GISRXGHSGA ISYFVQQAAR AGFIGISXCQ SDPXVVPFGG DATA SEQUENCE AEIYYGTNPL AFAAPGEGDE ILTFDXATTV QAWGKVLDAR SRNXSIPDTW DATA SEQUENCE AVDKNGVPTT DPFAVHALLP AAGPKGYGLX XXIDVLSGVL LGLPFGRQVS DATA SEQUENCE SXYDDLHAGR NLGQLHIVIN PNFFSSSELF RQHLSQTXRE LNAITPAPGF DATA SEQUENCE NQVYYPGQDQ DIKQRKAAVE GIEIVDDIYQ YLISDALYNT SYE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.568 174.600 -0.054 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 2 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 3 S N 2.057 117.712 115.700 -0.074 0.000 2.687 3 S HA 0.716 5.186 4.470 0.000 0.000 0.283 3 S C -0.514 174.034 174.600 -0.087 0.000 1.170 3 S CA -1.022 57.112 58.200 -0.110 0.000 1.008 3 S CB 1.087 64.157 63.200 -0.217 0.000 1.026 3 S HN 0.808 nan 8.310 nan 0.000 0.541 4 K N 1.156 121.506 120.400 -0.083 0.000 2.292 4 K HA 0.669 4.989 4.320 0.000 0.000 0.257 4 K C -0.821 175.749 176.600 -0.050 0.000 0.940 4 K CA -0.531 55.728 56.287 -0.045 0.000 0.811 4 K CB 0.864 33.349 32.500 -0.026 0.000 1.120 4 K HN 0.704 nan 8.250 nan 0.000 0.428 5 I N -0.953 119.609 120.570 -0.013 0.000 3.074 5 I HA 0.541 4.711 4.170 0.000 0.000 0.310 5 I C -0.201 175.940 176.117 0.040 0.000 1.153 5 I CA -1.007 60.296 61.300 0.006 0.000 0.993 5 I CB 2.077 40.099 38.000 0.037 0.000 1.237 5 I HN 0.555 nan 8.210 nan 0.000 0.443 6 S N 2.057 117.786 115.700 0.048 0.000 2.593 6 S HA 0.310 4.780 4.470 0.000 0.000 0.269 6 S C 0.911 175.558 174.600 0.078 0.000 1.334 6 S CA -0.374 57.859 58.200 0.055 0.000 1.015 6 S CB 1.563 64.791 63.200 0.048 0.000 0.912 6 S HN 0.916 nan 8.310 nan 0.000 0.541 7 R N 0.723 121.268 120.500 0.076 0.000 2.081 7 R HA -0.121 4.219 4.340 0.000 0.000 0.235 7 R C 1.752 178.122 176.300 0.117 0.000 1.131 7 R CA 1.852 58.010 56.100 0.098 0.000 0.960 7 R CB -0.401 29.949 30.300 0.082 0.000 0.856 7 R HN 0.824 nan 8.270 nan 0.000 0.436 8 E N -0.627 119.623 120.200 0.084 0.000 2.051 8 E HA -0.136 4.214 4.350 0.000 0.000 0.192 8 E C 1.947 178.616 176.600 0.115 0.000 0.991 8 E CA 2.099 58.547 56.400 0.079 0.000 0.799 8 E CB -0.303 29.423 29.700 0.043 0.000 0.748 8 E HN 0.302 nan 8.360 nan 0.000 0.449 9 T N 1.204 115.821 114.554 0.104 0.000 2.708 9 T HA -0.131 4.219 4.350 0.000 0.000 0.266 9 T C 1.758 176.539 174.700 0.135 0.000 1.037 9 T CA 1.016 63.185 62.100 0.115 0.000 1.146 9 T CB -0.357 68.580 68.868 0.115 0.000 0.865 9 T HN 0.028 nan 8.240 nan 0.000 0.435 10 L N 1.001 122.311 121.223 0.144 0.000 1.990 10 L HA -0.146 4.194 4.340 0.000 0.000 0.213 10 L C 2.263 179.212 176.870 0.132 0.000 1.072 10 L CA 2.180 57.105 54.840 0.141 0.000 0.755 10 L CB -1.077 41.067 42.059 0.142 0.000 0.889 10 L HN 0.407 nan 8.230 nan 0.000 0.432 11 H N -0.625 118.490 119.070 0.074 0.000 2.319 11 H HA -0.248 4.308 4.556 0.000 0.000 0.297 11 H C 2.211 177.571 175.328 0.053 0.000 1.097 11 H CA 2.489 58.577 56.048 0.066 0.000 1.285 11 H CB -0.020 29.779 29.762 0.063 0.000 1.368 11 H HN 0.670 nan 8.280 nan 0.000 0.495 12 Q N -0.112 119.831 119.800 0.237 0.000 2.172 12 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 12 Q C 2.375 178.404 176.000 0.048 0.000 0.964 12 Q CA 1.334 57.229 55.803 0.153 0.000 0.855 12 Q CB -0.145 28.670 28.738 0.128 0.000 0.918 12 Q HN 0.484 nan 8.270 nan 0.000 0.444 13 L N 0.696 121.940 121.223 0.034 0.000 2.027 13 L HA -0.155 4.185 4.340 0.000 0.000 0.206 13 L C 2.491 179.333 176.870 -0.048 0.000 1.074 13 L CA 1.094 55.919 54.840 -0.025 0.000 0.745 13 L CB -0.332 41.708 42.059 -0.032 0.000 0.898 13 L HN 0.221 nan 8.230 nan 0.000 0.433 14 I N -0.459 120.092 120.570 -0.031 0.000 2.202 14 I HA -0.296 3.875 4.170 0.000 0.000 0.242 14 I C 2.609 178.696 176.117 -0.050 0.000 1.091 14 I CA 1.402 62.681 61.300 -0.034 0.000 1.368 14 I CB -0.366 37.614 38.000 -0.034 0.000 1.058 14 I HN 0.347 nan 8.210 nan 0.000 0.410 15 E N 1.348 121.488 120.200 -0.101 0.000 2.058 15 E HA -0.258 4.092 4.350 0.000 0.000 0.194 15 E C 1.927 178.517 176.600 -0.018 0.000 0.997 15 E CA 1.529 57.883 56.400 -0.076 0.000 0.801 15 E CB 0.047 29.702 29.700 -0.075 0.000 0.746 15 E HN 0.433 nan 8.360 nan 0.000 0.450 16 N N 0.672 119.363 118.700 -0.015 0.000 2.166 16 N HA -0.165 4.575 4.740 0.000 0.000 0.186 16 N C 1.715 177.208 175.510 -0.029 0.000 1.019 16 N CA 1.053 54.093 53.050 -0.017 0.000 0.856 16 N CB -0.279 38.192 38.487 -0.026 0.000 0.993 16 N HN 0.050 nan 8.380 nan 0.000 0.426 17 K N 0.948 121.320 120.400 -0.046 0.000 2.097 17 K HA 0.026 4.346 4.320 0.000 0.000 0.205 17 K C 1.655 178.265 176.600 0.016 0.000 1.050 17 K CA 0.605 56.864 56.287 -0.046 0.000 0.938 17 K CB -0.359 32.085 32.500 -0.093 0.000 0.718 17 K HN -0.038 nan 8.250 nan 0.000 0.442 18 L N 0.324 121.563 121.223 0.027 0.000 2.056 18 L HA -0.125 4.215 4.340 0.000 0.000 0.207 18 L C 2.383 179.272 176.870 0.032 0.000 1.078 18 L CA 1.261 56.129 54.840 0.047 0.000 0.749 18 L CB -1.147 40.943 42.059 0.051 0.000 0.901 18 L HN 0.246 nan 8.230 nan 0.000 0.433 19 C N -1.196 118.115 119.300 0.018 0.000 2.429 19 C HA -0.191 4.269 4.460 0.000 0.000 0.277 19 C C 2.863 177.860 174.990 0.011 0.000 1.262 19 C CA 0.655 59.680 59.018 0.012 0.000 1.733 19 C CB -0.645 27.099 27.740 0.007 0.000 2.010 19 C HN 0.578 nan 8.230 nan 0.000 0.483 20 Q N 0.587 120.392 119.800 0.007 0.000 2.096 20 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 20 Q C 2.313 178.327 176.000 0.024 0.000 0.982 20 Q CA 1.951 57.758 55.803 0.007 0.000 0.850 20 Q CB -0.248 28.485 28.738 -0.008 0.000 0.901 20 Q HN 0.698 nan 8.270 nan 0.000 0.422 21 A N -0.694 122.151 122.820 0.041 0.000 2.019 21 A HA -0.003 4.317 4.320 0.000 0.000 0.219 21 A C 1.644 179.250 177.584 0.038 0.000 1.164 21 A CA 1.757 53.830 52.037 0.059 0.000 0.644 21 A CB -0.286 18.760 19.000 0.077 0.000 0.805 21 A HN 0.633 nan 8.150 nan 0.000 0.449 22 G N -2.678 106.137 108.800 0.025 0.000 2.613 22 G HA2 -0.048 3.912 3.960 0.000 0.000 0.199 22 G HA3 -0.048 3.912 3.960 0.000 0.000 0.199 22 G C 0.091 174.997 174.900 0.010 0.000 0.991 22 G CA -0.085 45.023 45.100 0.015 0.000 0.756 22 G HN 0.277 nan 8.290 nan 0.000 0.515 23 L N 1.393 122.627 121.223 0.018 0.000 2.452 23 L HA 0.325 4.665 4.340 0.000 0.000 0.267 23 L C 1.126 177.997 176.870 0.002 0.000 1.188 23 L CA -0.258 54.598 54.840 0.028 0.000 0.821 23 L CB 0.802 42.893 42.059 0.052 0.000 1.102 23 L HN 0.030 nan 8.230 nan 0.000 0.470 24 K N 1.327 121.704 120.400 -0.038 0.000 2.355 24 K HA -0.052 4.268 4.320 0.000 0.000 0.270 24 K C 0.901 177.459 176.600 -0.069 0.000 1.003 24 K CA -0.090 56.131 56.287 -0.111 0.000 0.957 24 K CB 0.995 33.313 32.500 -0.304 0.000 0.939 24 K HN 0.421 nan 8.250 nan 0.000 0.482 25 R N 2.506 122.977 120.500 -0.048 0.000 2.112 25 R HA -0.245 4.096 4.340 0.000 0.000 0.242 25 R C 1.917 178.226 176.300 0.015 0.000 1.137 25 R CA 2.642 58.739 56.100 -0.006 0.000 0.944 25 R CB -0.216 30.084 30.300 0.000 0.000 0.857 25 R HN 0.851 nan 8.270 nan 0.000 0.435 26 E N -1.477 118.710 120.200 -0.023 0.000 2.118 26 E HA -0.261 4.089 4.350 0.000 0.000 0.195 26 E C 1.669 178.364 176.600 0.159 0.000 0.992 26 E CA 1.837 58.261 56.400 0.039 0.000 0.804 26 E CB -0.481 29.226 29.700 0.012 0.000 0.741 26 E HN 0.682 nan 8.360 nan 0.000 0.458 27 H N 0.175 119.273 119.070 0.047 0.000 2.403 27 H HA 0.145 4.701 4.556 0.000 0.000 0.298 27 H C 2.255 177.596 175.328 0.021 0.000 1.059 27 H CA 0.424 56.497 56.048 0.041 0.000 1.363 27 H CB 0.159 29.949 29.762 0.046 0.000 1.410 27 H HN 0.362 nan 8.280 nan 0.000 0.528 28 A N 1.295 124.195 122.820 0.134 0.000 1.930 28 A HA -0.104 4.216 4.320 0.000 0.000 0.217 28 A C 2.517 180.123 177.584 0.037 0.000 1.175 28 A CA 1.266 53.342 52.037 0.065 0.000 0.627 28 A CB -0.724 18.300 19.000 0.039 0.000 0.815 28 A HN 0.451 nan 8.150 nan 0.000 0.443 29 A N -0.950 121.921 122.820 0.085 0.000 1.902 29 A HA -0.074 4.246 4.320 0.000 0.000 0.217 29 A C 2.312 179.972 177.584 0.125 0.000 1.181 29 A CA 2.269 54.390 52.037 0.141 0.000 0.623 29 A CB -1.268 17.859 19.000 0.211 0.000 0.818 29 A HN 0.413 nan 8.150 nan 0.000 0.443 30 T N -0.204 114.413 114.554 0.104 0.000 2.652 30 T HA -0.138 4.212 4.350 0.000 0.000 0.267 30 T C 1.907 176.598 174.700 -0.015 0.000 1.039 30 T CA 1.694 63.828 62.100 0.057 0.000 1.153 30 T CB -0.513 68.393 68.868 0.063 0.000 0.863 30 T HN 0.148 nan 8.240 nan 0.000 0.428 31 V N 1.778 121.692 119.914 0.001 0.000 2.287 31 V HA -0.218 3.902 4.120 0.000 0.000 0.248 31 V C 2.892 178.979 176.094 -0.012 0.000 1.053 31 V CA 1.834 64.132 62.300 -0.003 0.000 1.027 31 V CB -1.280 30.555 31.823 0.020 0.000 0.646 31 V HN 0.550 nan 8.190 nan 0.000 0.447 32 A N -0.879 121.895 122.820 -0.077 0.000 1.908 32 A HA -0.284 4.036 4.320 0.000 0.000 0.218 32 A C 2.313 179.833 177.584 -0.107 0.000 1.181 32 A CA 2.032 53.947 52.037 -0.203 0.000 0.627 32 A CB -0.559 18.051 19.000 -0.650 0.000 0.818 32 A HN 0.578 nan 8.150 nan 0.000 0.445 33 E N -0.244 119.959 120.200 0.005 0.000 2.077 33 E HA -0.136 4.214 4.350 0.000 0.000 0.193 33 E C 1.968 178.553 176.600 -0.025 0.000 0.989 33 E CA 1.573 58.050 56.400 0.129 0.000 0.800 33 E CB -0.096 29.695 29.700 0.151 0.000 0.746 33 E HN 0.400 nan 8.360 nan 0.000 0.452 34 V N 1.313 121.087 119.914 -0.233 0.000 2.548 34 V HA -0.216 3.904 4.120 0.000 0.000 0.249 34 V C 2.401 178.508 176.094 0.021 0.000 1.055 34 V CA 1.011 63.093 62.300 -0.363 0.000 1.065 34 V CB -0.359 31.152 31.823 -0.521 0.000 0.681 34 V HN 0.281 nan 8.190 nan 0.000 0.462 35 L N -0.548 120.720 121.223 0.076 0.000 2.093 35 L HA -0.105 4.235 4.340 0.000 0.000 0.208 35 L C 2.449 179.415 176.870 0.160 0.000 1.085 35 L CA 1.044 55.974 54.840 0.149 0.000 0.755 35 L CB -0.520 41.623 42.059 0.140 0.000 0.904 35 L HN 0.204 nan 8.230 nan 0.000 0.435 36 V N -1.025 118.982 119.914 0.154 0.000 2.548 36 V HA -0.293 3.827 4.120 0.000 0.000 0.249 36 V C 2.203 178.406 176.094 0.182 0.000 1.055 36 V CA 1.371 63.770 62.300 0.165 0.000 1.065 36 V CB -0.563 31.370 31.823 0.183 0.000 0.681 36 V HN 0.413 nan 8.190 nan 0.000 0.462 37 Y N 1.800 122.147 120.300 0.079 0.000 2.114 37 Y HA -0.347 4.203 4.550 0.000 0.000 0.282 37 Y C 2.341 178.269 175.900 0.047 0.000 1.165 37 Y CA 2.064 60.217 58.100 0.088 0.000 1.148 37 Y CB -0.575 37.975 38.460 0.149 0.000 0.972 37 Y HN 0.166 nan 8.280 nan 0.000 0.504 38 A N 0.181 123.106 122.820 0.175 0.000 1.877 38 A HA -0.189 4.131 4.320 0.000 0.000 0.216 38 A C 2.023 179.532 177.584 -0.125 0.000 1.186 38 A CA 1.914 53.951 52.037 0.001 0.000 0.620 38 A CB -0.931 18.174 19.000 0.174 0.000 0.822 38 A HN 0.599 nan 8.150 nan 0.000 0.443 39 D N 0.101 120.491 120.400 -0.017 0.000 2.178 39 D HA -0.075 4.565 4.640 0.000 0.000 0.201 39 D C 2.210 178.463 176.300 -0.078 0.000 0.980 39 D CA 1.380 55.367 54.000 -0.021 0.000 0.842 39 D CB -0.300 40.618 40.800 0.196 0.000 0.948 39 D HN 0.439 nan 8.370 nan 0.000 0.472 40 A N 1.205 123.988 122.820 -0.062 0.000 1.902 40 A HA -0.159 4.161 4.320 0.000 0.000 0.217 40 A C 2.097 179.581 177.584 -0.168 0.000 1.181 40 A CA 1.069 53.061 52.037 -0.074 0.000 0.623 40 A CB -0.402 18.565 19.000 -0.055 0.000 0.818 40 A HN 0.125 nan 8.150 nan 0.000 0.443 41 R N -1.427 118.898 120.500 -0.292 0.000 2.313 41 R HA 0.173 4.513 4.340 0.000 0.000 0.199 41 R C 1.241 177.370 176.300 -0.285 0.000 0.958 41 R CA 0.537 56.447 56.100 -0.317 0.000 1.047 41 R CB -0.118 29.906 30.300 -0.460 0.000 0.955 41 R HN 0.730 nan 8.270 nan 0.000 0.481 42 G N 1.279 109.855 108.800 -0.373 0.000 2.157 42 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 42 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 42 G C 0.294 174.889 174.900 -0.508 0.000 0.979 42 G CA -0.241 44.564 45.100 -0.491 0.000 0.650 42 G HN 0.300 nan 8.290 nan 0.000 0.529 43 I N 2.373 122.712 120.570 -0.386 0.000 2.204 43 I HA 0.227 4.397 4.170 0.000 0.000 0.285 43 I C 1.565 177.621 176.117 -0.101 0.000 1.112 43 I CA -0.784 60.404 61.300 -0.187 0.000 1.502 43 I CB -0.165 37.750 38.000 -0.142 0.000 1.499 43 I HN 0.080 nan 8.210 nan 0.000 0.661 44 H N 1.476 120.584 119.070 0.063 0.000 2.543 44 H HA -0.094 4.462 4.556 0.000 0.000 0.286 44 H C 2.184 177.576 175.328 0.107 0.000 1.037 44 H CA 1.325 57.419 56.048 0.076 0.000 1.250 44 H CB 0.019 29.810 29.762 0.048 0.000 1.373 44 H HN 0.577 nan 8.280 nan 0.000 0.580 45 S N 0.225 116.067 115.700 0.237 0.000 2.447 45 S HA -0.124 4.346 4.470 0.000 0.000 0.233 45 S C 1.057 175.778 174.600 0.202 0.000 1.006 45 S CA 0.854 59.193 58.200 0.232 0.000 0.957 45 S CB -0.196 63.182 63.200 0.295 0.000 0.773 45 S HN 0.457 nan 8.310 nan 0.000 0.507 46 H N 0.887 120.016 119.070 0.098 0.000 2.486 46 H HA 0.566 5.122 4.556 0.000 0.000 0.284 46 H C 1.124 176.534 175.328 0.136 0.000 1.103 46 H CA -0.212 55.923 56.048 0.145 0.000 1.089 46 H CB 0.053 29.927 29.762 0.187 0.000 1.603 46 H HN 0.455 nan 8.280 nan 0.000 0.557 47 G N -0.451 108.463 108.800 0.191 0.000 2.849 47 G HA2 0.400 4.360 3.960 0.000 0.000 0.174 47 G HA3 0.400 4.360 3.960 0.000 0.000 0.174 47 G C 1.267 176.235 174.900 0.114 0.000 1.370 47 G CA -0.088 45.112 45.100 0.168 0.000 1.040 47 G HN 0.295 nan 8.290 nan 0.000 0.582 48 A N -1.118 121.778 122.820 0.126 0.000 2.084 48 A HA -0.023 4.297 4.320 0.000 0.000 0.221 48 A C 2.405 180.037 177.584 0.080 0.000 1.161 48 A CA 1.941 54.042 52.037 0.107 0.000 0.653 48 A CB -0.728 18.351 19.000 0.132 0.000 0.802 48 A HN 0.930 nan 8.150 nan 0.000 0.457 49 V N -0.123 119.833 119.914 0.069 0.000 2.688 49 V HA -0.182 3.938 4.120 0.000 0.000 0.256 49 V C 2.165 178.231 176.094 -0.047 0.000 1.084 49 V CA 1.935 64.257 62.300 0.037 0.000 1.103 49 V CB -0.717 31.136 31.823 0.049 0.000 0.688 49 V HN 0.546 nan 8.190 nan 0.000 0.480 50 R N -0.680 119.731 120.500 -0.148 0.000 2.297 50 R HA 0.141 4.481 4.340 0.000 0.000 0.197 50 R C 2.013 178.015 176.300 -0.497 0.000 0.943 50 R CA 1.052 56.915 56.100 -0.394 0.000 1.038 50 R CB -0.816 29.090 30.300 -0.657 0.000 0.957 50 R HN 0.524 nan 8.270 nan 0.000 0.484 51 V N 1.237 121.037 119.914 -0.190 0.000 2.343 51 V HA -0.229 3.891 4.120 0.000 0.000 0.247 51 V C 2.129 178.258 176.094 0.059 0.000 1.051 51 V CA 2.155 64.447 62.300 -0.013 0.000 1.036 51 V CB -0.111 31.807 31.823 0.159 0.000 0.654 51 V HN 0.327 nan 8.190 nan 0.000 0.451 52 E N -1.255 118.935 120.200 -0.017 0.000 2.077 52 E HA -0.290 4.060 4.350 0.000 0.000 0.193 52 E C 2.120 178.585 176.600 -0.224 0.000 0.989 52 E CA 1.872 58.160 56.400 -0.188 0.000 0.800 52 E CB -0.427 28.927 29.700 -0.577 0.000 0.746 52 E HN 0.857 nan 8.360 nan 0.000 0.452 53 Y N 0.128 120.056 120.300 -0.619 0.000 2.145 53 Y HA -0.282 4.269 4.550 0.000 0.000 0.286 53 Y C 1.793 177.511 175.900 -0.304 0.000 1.145 53 Y CA 1.762 59.324 58.100 -0.895 0.000 1.148 53 Y CB -0.619 37.268 38.460 -0.955 0.000 0.981 53 Y HN 0.101 nan 8.280 nan 0.000 0.507 54 Y N 0.365 120.351 120.300 -0.524 0.000 2.181 54 Y HA -0.148 4.403 4.550 0.000 0.000 0.288 54 Y C 2.817 178.535 175.900 -0.302 0.000 1.146 54 Y CA 0.693 58.512 58.100 -0.469 0.000 1.164 54 Y CB -1.569 36.796 38.460 -0.157 0.000 0.982 54 Y HN 0.299 nan 8.280 nan 0.000 0.515 55 A N -0.037 122.800 122.820 0.028 0.000 1.908 55 A HA -0.255 4.065 4.320 0.000 0.000 0.218 55 A C 2.301 179.895 177.584 0.017 0.000 1.181 55 A CA 1.890 53.977 52.037 0.084 0.000 0.627 55 A CB -0.782 18.358 19.000 0.232 0.000 0.818 55 A HN 0.522 nan 8.150 nan 0.000 0.445 56 E N -0.458 119.670 120.200 -0.121 0.000 2.077 56 E HA -0.236 4.114 4.350 0.000 0.000 0.193 56 E C 2.288 178.694 176.600 -0.322 0.000 0.989 56 E CA 1.208 57.395 56.400 -0.355 0.000 0.800 56 E CB -0.157 29.102 29.700 -0.735 0.000 0.746 56 E HN 0.600 nan 8.360 nan 0.000 0.452 57 R N 0.376 120.649 120.500 -0.379 0.000 2.081 57 R HA -0.120 4.220 4.340 0.000 0.000 0.235 57 R C 2.371 178.541 176.300 -0.215 0.000 1.131 57 R CA 1.436 57.336 56.100 -0.333 0.000 0.960 57 R CB -0.237 29.797 30.300 -0.444 0.000 0.856 57 R HN 0.238 nan 8.270 nan 0.000 0.436 58 I N 0.037 120.512 120.570 -0.159 0.000 2.179 58 I HA -0.277 3.893 4.170 0.000 0.000 0.242 58 I C 2.527 178.611 176.117 -0.054 0.000 1.088 58 I CA 1.328 62.576 61.300 -0.087 0.000 1.357 58 I CB -0.386 37.589 38.000 -0.042 0.000 1.051 58 I HN 0.211 nan 8.210 nan 0.000 0.409 59 S N 0.531 116.215 115.700 -0.026 0.000 2.370 59 S HA -0.195 4.275 4.470 0.000 0.000 0.226 59 S C 1.824 176.413 174.600 -0.019 0.000 1.033 59 S CA 1.585 59.802 58.200 0.028 0.000 1.011 59 S CB -0.115 63.172 63.200 0.144 0.000 0.852 59 S HN 0.351 nan 8.310 nan 0.000 0.457 60 K N -0.300 120.023 120.400 -0.128 0.000 2.444 60 K HA 0.239 4.559 4.320 0.000 0.000 0.193 60 K C 1.192 177.683 176.600 -0.182 0.000 1.024 60 K CA 0.488 56.624 56.287 -0.252 0.000 1.077 60 K CB 0.189 32.310 32.500 -0.632 0.000 0.833 60 K HN 0.461 nan 8.250 nan 0.000 0.517 61 G N 0.455 109.195 108.800 -0.101 0.000 2.175 61 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 61 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 61 G C 0.901 175.766 174.900 -0.059 0.000 0.982 61 G CA 0.099 45.170 45.100 -0.049 0.000 0.641 61 G HN 0.444 nan 8.290 nan 0.000 0.527 62 G N -0.624 108.113 108.800 -0.105 0.000 2.509 62 G HA2 0.306 4.266 3.960 0.000 0.000 0.218 62 G HA3 0.306 4.266 3.960 0.000 0.000 0.218 62 G C 0.637 175.484 174.900 -0.088 0.000 1.124 62 G CA 1.742 46.791 45.100 -0.085 0.000 0.776 62 G HN 0.765 nan 8.290 nan 0.000 0.547 63 T N 0.580 115.072 114.554 -0.103 0.000 2.829 63 T HA 0.319 4.669 4.350 0.000 0.000 0.280 63 T C -0.651 174.000 174.700 -0.082 0.000 0.999 63 T CA -0.689 61.348 62.100 -0.106 0.000 0.983 63 T CB 1.786 70.571 68.868 -0.138 0.000 0.968 63 T HN 0.031 nan 8.240 nan 0.000 0.446 64 N N 2.434 121.083 118.700 -0.084 0.000 2.420 64 N HA 0.052 4.793 4.740 0.000 0.000 0.262 64 N C 1.311 176.791 175.510 -0.049 0.000 1.144 64 N CA -0.488 52.516 53.050 -0.077 0.000 0.952 64 N CB 0.707 39.125 38.487 -0.115 0.000 1.081 64 N HN 0.594 nan 8.380 nan 0.000 0.480 65 R N 2.158 122.644 120.500 -0.024 0.000 2.310 65 R HA 0.118 4.458 4.340 0.000 0.000 0.202 65 R C -0.132 176.179 176.300 0.019 0.000 0.933 65 R CA 0.503 56.613 56.100 0.016 0.000 1.054 65 R CB 0.232 30.535 30.300 0.005 0.000 0.985 65 R HN 0.484 nan 8.270 nan 0.000 0.489 66 E N 2.100 122.289 120.200 -0.019 0.000 4.129 66 E HA 0.269 4.619 4.350 0.000 0.000 0.222 66 E C -2.437 174.112 176.600 -0.085 0.000 1.179 66 E CA -2.024 54.359 56.400 -0.029 0.000 1.334 66 E CB 1.149 30.832 29.700 -0.028 0.000 1.202 66 E HN 0.155 nan 8.360 nan 0.000 0.428 67 P HA 0.036 nan 4.420 nan 0.000 0.272 67 P C -0.807 176.288 177.300 -0.342 0.000 1.223 67 P CA -0.031 62.855 63.100 -0.356 0.000 0.784 67 P CB 0.803 32.081 31.700 -0.704 0.000 0.923 68 E N 1.997 122.017 120.200 -0.300 0.000 2.400 68 E HA 0.276 4.626 4.350 0.000 0.000 0.232 68 E C -0.511 176.015 176.600 -0.123 0.000 0.988 68 E CA -0.443 55.870 56.400 -0.145 0.000 0.823 68 E CB -0.117 29.538 29.700 -0.074 0.000 1.246 68 E HN 0.347 nan 8.360 nan 0.000 0.441 69 F N 1.993 121.957 119.950 0.022 0.000 2.572 69 F HA 0.108 4.635 4.527 0.000 0.000 0.370 69 F C 1.107 176.923 175.800 0.027 0.000 1.103 69 F CA 0.017 58.028 58.000 0.019 0.000 1.286 69 F CB 0.573 39.577 39.000 0.007 0.000 1.105 69 F HN 0.227 nan 8.300 nan 0.000 0.583 70 R N 4.237 124.898 120.500 0.269 0.000 2.500 70 R HA 0.423 4.763 4.340 0.000 0.000 0.299 70 R C -1.950 174.461 176.300 0.185 0.000 1.038 70 R CA -0.984 55.222 56.100 0.177 0.000 0.903 70 R CB 1.017 31.380 30.300 0.105 0.000 1.177 70 R HN 0.675 nan 8.270 nan 0.000 0.455 71 L N 3.985 125.251 121.223 0.072 0.000 2.282 71 L HA 0.337 4.677 4.340 0.000 0.000 0.287 71 L C -0.369 176.487 176.870 -0.023 0.000 1.075 71 L CA 0.263 55.082 54.840 -0.035 0.000 0.839 71 L CB 1.055 43.020 42.059 -0.156 0.000 1.219 71 L HN 0.631 nan 8.230 nan 0.000 0.434 72 E N 4.598 124.821 120.200 0.039 0.000 2.152 72 E HA 0.149 4.499 4.350 0.000 0.000 0.285 72 E C -0.856 175.732 176.600 -0.020 0.000 1.043 72 E CA -0.308 56.121 56.400 0.048 0.000 0.839 72 E CB 0.594 30.396 29.700 0.170 0.000 1.069 72 E HN 0.608 nan 8.360 nan 0.000 0.399 73 E N 3.004 123.193 120.200 -0.018 0.000 2.200 73 E HA 0.070 4.420 4.350 0.000 0.000 0.283 73 E C 0.481 177.088 176.600 0.011 0.000 1.015 73 E CA -0.076 56.320 56.400 -0.008 0.000 0.819 73 E CB 1.491 31.203 29.700 0.020 0.000 1.081 73 E HN 0.620 nan 8.360 nan 0.000 0.397 74 T N -0.536 114.025 114.554 0.012 0.000 2.985 74 T HA 0.338 4.688 4.350 0.000 0.000 0.254 74 T C 0.649 175.356 174.700 0.012 0.000 1.021 74 T CA 0.103 62.210 62.100 0.012 0.000 0.957 74 T CB 0.676 69.550 68.868 0.009 0.000 1.047 74 T HN 0.467 nan 8.240 nan 0.000 0.511 75 G N 1.022 109.832 108.800 0.016 0.000 2.550 75 G HA2 0.520 4.481 3.960 0.000 0.000 0.293 75 G HA3 0.520 4.481 3.960 0.000 0.000 0.293 75 G C -2.491 172.419 174.900 0.015 0.000 1.402 75 G CA -0.903 44.205 45.100 0.012 0.000 0.784 75 G HN -0.190 nan 8.290 nan 0.000 0.482 76 P HA 0.038 nan 4.420 nan 0.000 0.216 76 P C 0.993 178.284 177.300 -0.014 0.000 1.153 76 P CA 1.221 64.319 63.100 -0.003 0.000 0.858 76 P CB 0.189 31.882 31.700 -0.012 0.000 0.789 77 C N -0.683 118.606 119.300 -0.018 0.000 2.741 77 C HA 0.517 4.977 4.460 0.000 0.000 0.267 77 C C 0.259 175.247 174.990 -0.004 0.000 1.549 77 C CA -0.435 58.564 59.018 -0.032 0.000 1.772 77 C CB -1.355 26.346 27.740 -0.064 0.000 2.962 77 C HN 0.224 nan 8.230 nan 0.000 0.514 78 S N 0.118 115.833 115.700 0.023 0.000 2.543 78 S HA 0.888 5.358 4.470 0.000 0.000 0.273 78 S C -0.963 173.654 174.600 0.028 0.000 1.152 78 S CA -0.086 58.128 58.200 0.024 0.000 0.910 78 S CB 1.656 64.858 63.200 0.003 0.000 1.105 78 S HN 0.818 nan 8.310 nan 0.000 0.465 79 A N 2.280 125.106 122.820 0.009 0.000 2.602 79 A HA 0.890 5.210 4.320 0.000 0.000 0.290 79 A C -1.544 175.984 177.584 -0.093 0.000 1.114 79 A CA -0.887 51.121 52.037 -0.049 0.000 0.683 79 A CB 1.145 20.067 19.000 -0.130 0.000 1.281 79 A HN 0.914 nan 8.150 nan 0.000 0.416 80 I N 0.650 121.138 120.570 -0.137 0.000 2.545 80 I HA 0.381 4.551 4.170 0.000 0.000 0.292 80 I C -1.408 174.528 176.117 -0.303 0.000 1.040 80 I CA -0.742 60.416 61.300 -0.236 0.000 1.068 80 I CB 1.962 39.792 38.000 -0.283 0.000 1.251 80 I HN 0.551 nan 8.210 nan 0.000 0.424 81 L N 6.642 127.677 121.223 -0.313 0.000 2.276 81 L HA 0.392 4.732 4.340 0.000 0.000 0.286 81 L C -0.447 176.268 176.870 -0.258 0.000 1.024 81 L CA -0.164 54.550 54.840 -0.211 0.000 0.826 81 L CB 0.352 42.328 42.059 -0.138 0.000 1.211 81 L HN 0.409 nan 8.230 nan 0.000 0.422 82 H N 5.318 124.405 119.070 0.028 0.000 2.864 82 H HA 0.278 4.834 4.556 0.000 0.000 0.281 82 H C 0.549 175.938 175.328 0.102 0.000 1.093 82 H CA 0.418 56.484 56.048 0.030 0.000 1.453 82 H CB 1.240 31.007 29.762 0.009 0.000 1.462 82 H HN 0.806 nan 8.280 nan 0.000 0.480 83 A N 2.983 125.879 122.820 0.126 0.000 2.275 83 A HA -0.034 4.286 4.320 0.000 0.000 0.212 83 A C 0.955 178.464 177.584 -0.125 0.000 1.201 83 A CA 0.273 52.396 52.037 0.143 0.000 0.843 83 A CB 0.066 19.151 19.000 0.141 0.000 0.873 83 A HN 0.776 nan 8.150 nan 0.000 0.492 84 D N 0.414 120.770 120.400 -0.074 0.000 2.737 84 D HA -0.220 4.421 4.640 0.000 0.000 0.233 84 D C -0.118 176.098 176.300 -0.140 0.000 1.155 84 D CA 1.246 55.172 54.000 -0.124 0.000 0.667 84 D CB -1.882 38.788 40.800 -0.216 0.000 1.060 84 D HN 0.483 nan 8.370 nan 0.000 0.427 85 N N -2.552 116.090 118.700 -0.097 0.000 2.735 85 N HA -0.220 4.520 4.740 0.000 0.000 0.248 85 N C 0.285 175.724 175.510 -0.117 0.000 1.083 85 N CA 1.133 54.129 53.050 -0.090 0.000 0.703 85 N CB -1.416 37.029 38.487 -0.070 0.000 1.005 85 N HN 0.640 nan 8.380 nan 0.000 0.550 86 A N 0.051 122.783 122.820 -0.148 0.000 2.325 86 A HA 0.649 4.969 4.320 0.000 0.000 0.260 86 A C 0.896 178.417 177.584 -0.105 0.000 1.133 86 A CA 0.341 52.287 52.037 -0.150 0.000 0.801 86 A CB 0.243 19.157 19.000 -0.142 0.000 1.092 86 A HN 0.523 nan 8.150 nan 0.000 0.504 87 A N -0.278 122.471 122.820 -0.119 0.000 2.488 87 A HA 0.453 4.773 4.320 0.000 0.000 0.249 87 A C 1.545 179.052 177.584 -0.128 0.000 1.083 87 A CA 0.239 52.181 52.037 -0.158 0.000 0.768 87 A CB -0.492 18.406 19.000 -0.170 0.000 1.017 87 A HN 1.675 nan 8.150 nan 0.000 0.496 88 G N 1.411 110.129 108.800 -0.137 0.000 2.513 88 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 88 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 88 G C 1.212 176.052 174.900 -0.100 0.000 1.160 88 G CA 1.445 46.474 45.100 -0.117 0.000 0.767 88 G HN 0.775 nan 8.290 nan 0.000 0.571 89 Q N -0.128 119.653 119.800 -0.032 0.000 2.181 89 Q HA -0.042 4.298 4.340 0.000 0.000 0.205 89 Q C 2.777 178.795 176.000 0.030 0.000 0.980 89 Q CA 1.306 57.169 55.803 0.100 0.000 0.862 89 Q CB -0.450 28.322 28.738 0.056 0.000 0.905 89 Q HN 0.423 nan 8.270 nan 0.000 0.429 90 V N 0.253 120.128 119.914 -0.064 0.000 2.255 90 V HA -0.216 3.904 4.120 0.000 0.000 0.243 90 V C 2.150 178.150 176.094 -0.156 0.000 1.038 90 V CA 1.595 63.825 62.300 -0.117 0.000 1.008 90 V CB -1.211 30.463 31.823 -0.248 0.000 0.645 90 V HN 0.430 nan 8.190 nan 0.000 0.449 91 A N 0.308 123.068 122.820 -0.101 0.000 1.873 91 A HA -0.239 4.081 4.320 0.000 0.000 0.218 91 A C 2.393 179.860 177.584 -0.196 0.000 1.193 91 A CA 2.675 54.656 52.037 -0.094 0.000 0.629 91 A CB -0.993 18.014 19.000 0.011 0.000 0.826 91 A HN 0.612 nan 8.150 nan 0.000 0.447 92 A N -0.727 121.918 122.820 -0.291 0.000 1.930 92 A HA 0.003 4.323 4.320 0.000 0.000 0.217 92 A C 1.572 178.969 177.584 -0.312 0.000 1.175 92 A CA 1.529 53.295 52.037 -0.452 0.000 0.627 92 A CB -0.333 17.989 19.000 -1.130 0.000 0.815 92 A HN 0.587 nan 8.150 nan 0.000 0.443 98 H N 1.788 120.846 119.070 -0.020 0.000 2.357 98 H HA 0.116 4.672 4.556 0.000 0.000 0.301 98 H C 2.010 177.335 175.328 -0.005 0.000 1.082 98 H CA 2.361 58.401 56.048 -0.014 0.000 1.342 98 H CB 0.063 29.812 29.762 -0.022 0.000 1.389 98 H HN 0.213 nan 8.280 nan 0.000 0.511 99 A N 0.680 123.526 122.820 0.043 0.000 1.908 99 A HA -0.165 4.155 4.320 0.000 0.000 0.218 99 A C 2.535 180.080 177.584 -0.065 0.000 1.181 99 A CA 1.843 53.880 52.037 -0.001 0.000 0.627 99 A CB -0.929 18.102 19.000 0.052 0.000 0.818 99 A HN 0.539 nan 8.150 nan 0.000 0.445 100 I N -0.396 120.165 120.570 -0.014 0.000 2.226 100 I HA -0.271 3.899 4.170 0.000 0.000 0.245 100 I C 2.559 178.733 176.117 0.095 0.000 1.100 100 I CA 1.895 63.258 61.300 0.105 0.000 1.374 100 I CB -0.190 37.861 38.000 0.085 0.000 1.057 100 I HN 0.482 nan 8.210 nan 0.000 0.413 101 K N 0.681 121.054 120.400 -0.045 0.000 2.025 101 K HA -0.168 4.152 4.320 0.000 0.000 0.207 101 K C 1.979 178.499 176.600 -0.133 0.000 1.049 101 K CA 1.999 58.241 56.287 -0.075 0.000 0.933 101 K CB -0.221 32.191 32.500 -0.147 0.000 0.714 101 K HN 0.158 nan 8.250 nan 0.000 0.438 102 T N 0.844 115.244 114.554 -0.257 0.000 2.788 102 T HA -0.092 4.258 4.350 0.000 0.000 0.268 102 T C 1.925 176.484 174.700 -0.234 0.000 1.044 102 T CA 1.350 63.307 62.100 -0.238 0.000 1.139 102 T CB -0.293 68.426 68.868 -0.249 0.000 0.867 102 T HN 0.463 nan 8.240 nan 0.000 0.454 103 A N 1.029 123.680 122.820 -0.282 0.000 1.969 103 A HA -0.084 4.236 4.320 0.000 0.000 0.218 103 A C 2.358 179.610 177.584 -0.553 0.000 1.169 103 A CA 0.991 52.728 52.037 -0.499 0.000 0.635 103 A CB -0.483 18.118 19.000 -0.664 0.000 0.810 103 A HN 0.254 nan 8.150 nan 0.000 0.445 104 Q N -0.567 119.090 119.800 -0.239 0.000 2.002 104 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 104 Q C 2.244 178.270 176.000 0.043 0.000 0.988 104 Q CA 2.351 58.191 55.803 0.061 0.000 0.843 104 Q CB -0.324 28.529 28.738 0.192 0.000 0.908 104 Q HN 0.732 nan 8.270 nan 0.000 0.420 105 Q N 0.138 119.930 119.800 -0.012 0.000 2.062 105 Q HA -0.005 4.335 4.340 0.000 0.000 0.196 105 Q C 0.985 177.011 176.000 0.043 0.000 0.967 105 Q CA 1.421 57.249 55.803 0.042 0.000 0.832 105 Q CB 0.003 28.744 28.738 0.006 0.000 0.899 105 Q HN 0.279 nan 8.270 nan 0.000 0.442 106 N N -0.961 117.638 118.700 -0.169 0.000 2.270 106 N HA 0.203 4.943 4.740 0.000 0.000 0.198 106 N C 0.591 175.597 175.510 -0.841 0.000 1.117 106 N CA 0.791 53.670 53.050 -0.286 0.000 0.845 106 N CB 1.050 39.433 38.487 -0.173 0.000 0.980 106 N HN 0.405 nan 8.380 nan 0.000 0.486 107 G N -0.294 107.612 108.800 -1.491 0.000 2.396 107 G HA2 -0.281 3.679 3.960 0.000 0.000 0.242 107 G HA3 -0.281 3.679 3.960 0.000 0.000 0.242 107 G C 0.005 174.446 174.900 -0.766 0.000 1.069 107 G CA 0.591 44.559 45.100 -1.887 0.000 0.633 107 G HN 0.271 nan 8.290 nan 0.000 0.517 108 V N 0.136 119.752 119.914 -0.498 0.000 3.087 108 V HA 0.883 5.003 4.120 0.000 0.000 0.306 108 V C -0.470 175.503 176.094 -0.202 0.000 1.187 108 V CA 0.091 62.231 62.300 -0.266 0.000 0.999 108 V CB 2.044 33.796 31.823 -0.118 0.000 1.049 108 V HN 1.837 nan 8.190 nan 0.000 0.431 109 A N 2.860 125.600 122.820 -0.134 0.000 2.547 109 A HA 0.856 5.176 4.320 0.000 0.000 0.297 109 A C -1.857 175.714 177.584 -0.022 0.000 1.056 109 A CA -0.453 51.539 52.037 -0.075 0.000 0.688 109 A CB 2.155 21.107 19.000 -0.081 0.000 1.282 109 A HN 0.828 nan 8.150 nan 0.000 0.400 110 V N 2.601 122.517 119.914 0.003 0.000 2.419 110 V HA 0.488 4.608 4.120 0.000 0.000 0.287 110 V C -0.683 175.424 176.094 0.023 0.000 1.017 110 V CA -0.428 61.880 62.300 0.015 0.000 0.844 110 V CB 1.384 33.206 31.823 -0.001 0.000 1.011 110 V HN 0.752 nan 8.190 nan 0.000 0.429 111 V N 3.545 123.485 119.914 0.043 0.000 2.555 111 V HA 0.831 4.951 4.120 0.000 0.000 0.302 111 V C 0.640 176.686 176.094 -0.080 0.000 1.038 111 V CA -0.385 61.927 62.300 0.020 0.000 0.887 111 V CB 2.094 33.985 31.823 0.114 0.000 0.991 111 V HN 0.859 nan 8.190 nan 0.000 0.434 112 G N 4.263 112.987 108.800 -0.125 0.000 2.379 112 G HA2 0.673 4.633 3.960 0.000 0.000 0.327 112 G HA3 0.673 4.633 3.960 0.000 0.000 0.327 112 G C -0.793 173.970 174.900 -0.230 0.000 1.145 112 G CA -0.542 44.447 45.100 -0.184 0.000 0.905 112 G HN 0.485 nan 8.290 nan 0.000 0.466 113 I N 1.759 122.168 120.570 -0.268 0.000 2.306 113 I HA 0.250 4.420 4.170 0.000 0.000 0.288 113 I C 0.308 176.315 176.117 -0.184 0.000 1.036 113 I CA -0.615 60.541 61.300 -0.239 0.000 1.221 113 I CB 0.934 38.764 38.000 -0.283 0.000 1.385 113 I HN 0.334 nan 8.210 nan 0.000 0.472 114 S N 7.793 123.384 115.700 -0.183 0.000 2.410 114 S HA 0.595 5.065 4.470 0.000 0.000 0.304 114 S C 0.043 174.611 174.600 -0.054 0.000 1.095 114 S CA -0.186 57.939 58.200 -0.125 0.000 1.089 114 S CB 0.216 63.311 63.200 -0.176 0.000 0.968 114 S HN 0.714 nan 8.310 nan 0.000 0.480 118 H N 0.720 119.777 119.070 -0.022 0.000 3.107 118 H HA 0.198 4.754 4.556 0.000 0.000 0.301 118 H C 1.389 176.745 175.328 0.048 0.000 0.981 118 H CA 1.125 57.206 56.048 0.056 0.000 1.443 118 H CB 1.085 30.959 29.762 0.187 0.000 1.479 118 H HN 0.508 nan 8.280 nan 0.000 0.564 119 S N 3.238 118.736 115.700 -0.336 0.000 2.605 119 S HA 0.254 4.724 4.470 0.000 0.000 0.217 119 S C 1.091 175.697 174.600 0.009 0.000 0.958 119 S CA 0.206 58.334 58.200 -0.119 0.000 0.919 119 S CB 0.096 63.252 63.200 -0.075 0.000 0.780 119 S HN 1.114 nan 8.310 nan 0.000 0.507 120 G N 1.217 109.830 108.800 -0.312 0.000 2.632 120 G HA2 0.140 4.100 3.960 0.000 0.000 0.224 120 G HA3 0.140 4.100 3.960 0.000 0.000 0.224 120 G C -0.035 175.050 174.900 0.308 0.000 1.341 120 G CA -0.485 44.734 45.100 0.199 0.000 0.880 120 G HN 1.442 nan 8.290 nan 0.000 0.566 121 A N 0.141 123.130 122.820 0.282 0.000 2.444 121 A HA 0.544 4.864 4.320 0.000 0.000 0.287 121 A C 1.758 179.375 177.584 0.056 0.000 1.195 121 A CA 0.571 52.687 52.037 0.132 0.000 0.858 121 A CB -0.603 18.517 19.000 0.200 0.000 1.117 121 A HN 1.895 nan 8.150 nan 0.000 0.521 122 I N 1.620 122.252 120.570 0.104 0.000 3.001 122 I HA -0.124 4.046 4.170 0.000 0.000 0.268 122 I C 1.851 178.001 176.117 0.055 0.000 1.267 122 I CA 1.409 62.823 61.300 0.189 0.000 1.472 122 I CB -0.317 37.871 38.000 0.313 0.000 1.089 122 I HN 0.573 nan 8.210 nan 0.000 0.468 123 S N 0.651 116.370 115.700 0.031 0.000 2.469 123 S HA -0.272 4.198 4.470 0.000 0.000 0.238 123 S C 1.991 176.506 174.600 -0.142 0.000 0.998 123 S CA 0.879 59.098 58.200 0.032 0.000 0.957 123 S CB -1.080 62.200 63.200 0.134 0.000 0.764 123 S HN 0.738 nan 8.310 nan 0.000 0.514 124 Y N 2.014 121.970 120.300 -0.574 0.000 2.145 124 Y HA -0.120 4.430 4.550 0.000 0.000 0.286 124 Y C 1.673 177.108 175.900 -0.774 0.000 1.145 124 Y CA 1.769 59.186 58.100 -1.139 0.000 1.148 124 Y CB -0.560 36.986 38.460 -1.523 0.000 0.981 124 Y HN 0.299 nan 8.280 nan 0.000 0.507 125 F N -0.544 119.356 119.950 -0.083 0.000 2.186 125 F HA -0.163 4.364 4.527 0.000 0.000 0.299 125 F C 2.464 178.113 175.800 -0.251 0.000 1.090 125 F CA 1.220 59.129 58.000 -0.152 0.000 1.307 125 F CB -1.047 37.904 39.000 -0.081 0.000 1.019 125 F HN 0.025 nan 8.300 nan 0.000 0.489 126 V N -1.404 118.471 119.914 -0.065 0.000 2.515 126 V HA -0.229 3.891 4.120 0.000 0.000 0.250 126 V C 1.928 177.917 176.094 -0.175 0.000 1.058 126 V CA 1.454 63.691 62.300 -0.105 0.000 1.064 126 V CB -1.093 30.692 31.823 -0.064 0.000 0.675 126 V HN 0.388 nan 8.190 nan 0.000 0.461 127 Q N 0.226 119.885 119.800 -0.236 0.000 2.135 127 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 127 Q C 2.431 178.272 176.000 -0.266 0.000 0.981 127 Q CA 2.180 57.836 55.803 -0.245 0.000 0.856 127 Q CB -0.308 28.256 28.738 -0.290 0.000 0.902 127 Q HN 0.748 nan 8.270 nan 0.000 0.425 128 Q N 0.083 119.689 119.800 -0.322 0.000 2.112 128 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 128 Q C 2.117 178.011 176.000 -0.175 0.000 0.987 128 Q CA 1.559 57.215 55.803 -0.244 0.000 0.858 128 Q CB -0.225 28.401 28.738 -0.186 0.000 0.905 128 Q HN 0.407 nan 8.270 nan 0.000 0.420 129 A N 0.904 123.637 122.820 -0.146 0.000 1.858 129 A HA -0.141 4.179 4.320 0.000 0.000 0.216 129 A C 2.307 179.818 177.584 -0.121 0.000 1.190 129 A CA 1.648 53.634 52.037 -0.084 0.000 0.617 129 A CB -0.987 17.983 19.000 -0.051 0.000 0.827 129 A HN 0.426 nan 8.150 nan 0.000 0.443 130 A N -0.271 122.466 122.820 -0.138 0.000 1.908 130 A HA -0.211 4.110 4.320 0.000 0.000 0.218 130 A C 2.202 179.693 177.584 -0.155 0.000 1.181 130 A CA 1.648 53.605 52.037 -0.132 0.000 0.627 130 A CB -0.538 18.388 19.000 -0.123 0.000 0.818 130 A HN 0.542 nan 8.150 nan 0.000 0.445 131 R N -0.812 119.587 120.500 -0.167 0.000 2.193 131 R HA -0.062 4.278 4.340 0.000 0.000 0.229 131 R C 1.759 177.925 176.300 -0.223 0.000 1.110 131 R CA 0.953 56.953 56.100 -0.166 0.000 0.988 131 R CB -0.294 29.913 30.300 -0.155 0.000 0.871 131 R HN 0.507 nan 8.270 nan 0.000 0.458 132 A N -0.313 122.317 122.820 -0.318 0.000 2.345 132 A HA 0.299 4.619 4.320 0.000 0.000 0.225 132 A C 1.131 178.235 177.584 -0.800 0.000 1.243 132 A CA 0.494 52.215 52.037 -0.527 0.000 0.875 132 A CB 0.334 18.979 19.000 -0.593 0.000 0.929 132 A HN 0.360 nan 8.150 nan 0.000 0.502 133 G N -1.175 107.341 108.800 -0.474 0.000 2.137 133 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 133 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 133 G C -0.063 174.759 174.900 -0.130 0.000 1.002 133 G CA 0.294 45.199 45.100 -0.326 0.000 0.702 133 G HN 0.444 nan 8.290 nan 0.000 0.515 134 F N -0.985 118.875 119.950 -0.149 0.000 2.598 134 F HA 0.670 5.197 4.527 0.000 0.000 0.327 134 F C 0.882 176.558 175.800 -0.207 0.000 1.057 134 F CA -1.634 56.258 58.000 -0.181 0.000 0.957 134 F CB 1.576 40.490 39.000 -0.142 0.000 1.278 134 F HN -0.137 nan 8.300 nan 0.000 0.484 135 I N 1.294 121.857 120.570 -0.011 0.000 2.395 135 I HA 0.372 4.542 4.170 0.000 0.000 0.289 135 I C 0.313 176.364 176.117 -0.110 0.000 1.023 135 I CA 0.003 61.229 61.300 -0.123 0.000 1.350 135 I CB 1.031 38.990 38.000 -0.068 0.000 1.409 135 I HN 0.590 nan 8.210 nan 0.000 0.507 136 G N 7.163 115.834 108.800 -0.215 0.000 2.513 136 G HA2 0.775 4.736 3.960 0.000 0.000 0.317 136 G HA3 0.775 4.736 3.960 0.000 0.000 0.317 136 G C -0.990 173.862 174.900 -0.080 0.000 1.277 136 G CA -0.392 44.635 45.100 -0.121 0.000 0.955 136 G HN 0.466 nan 8.290 nan 0.000 0.484 137 I N 0.987 121.595 120.570 0.062 0.000 2.582 137 I HA 0.590 4.760 4.170 0.000 0.000 0.292 137 I C -0.120 176.094 176.117 0.161 0.000 1.066 137 I CA -0.620 60.786 61.300 0.177 0.000 1.053 137 I CB 2.458 40.595 38.000 0.229 0.000 1.241 137 I HN 0.572 nan 8.210 nan 0.000 0.421 141 Q N 0.997 120.804 119.800 0.012 0.000 2.318 141 Q HA 0.711 5.051 4.340 0.000 0.000 0.222 141 Q C -0.012 176.017 176.000 0.049 0.000 1.003 141 Q CA 0.053 55.878 55.803 0.038 0.000 0.936 141 Q CB 1.347 30.108 28.738 0.038 0.000 1.204 141 Q HN 0.903 nan 8.270 nan 0.000 0.524 142 S N -0.374 115.358 115.700 0.054 0.000 2.565 142 S HA 0.097 4.567 4.470 0.000 0.000 0.269 142 S C -1.633 172.969 174.600 0.003 0.000 1.153 142 S CA -0.874 57.357 58.200 0.053 0.000 0.835 142 S CB 1.389 64.638 63.200 0.080 0.000 1.122 142 S HN 0.628 nan 8.310 nan 0.000 0.462 143 D N 2.721 123.094 120.400 -0.045 0.000 2.662 143 D HA 0.117 4.757 4.640 0.000 0.000 0.233 143 D C -1.950 174.283 176.300 -0.112 0.000 1.129 143 D CA -0.035 53.896 54.000 -0.115 0.000 0.851 143 D CB 0.628 41.309 40.800 -0.198 0.000 1.152 143 D HN 0.251 nan 8.370 nan 0.000 0.507 147 V N 1.225 121.172 119.914 0.056 0.000 2.834 147 V HA 0.718 4.839 4.120 0.000 0.000 0.301 147 V C -2.337 173.739 176.094 -0.031 0.000 1.066 147 V CA -1.869 60.444 62.300 0.023 0.000 1.052 147 V CB 0.854 32.680 31.823 0.005 0.000 1.021 147 V HN 0.734 nan 8.190 nan 0.000 0.480 148 P HA 0.245 nan 4.420 nan 0.000 0.274 148 P C -0.577 176.402 177.300 -0.535 0.000 1.246 148 P CA -0.463 62.331 63.100 -0.511 0.000 0.795 148 P CB 0.249 31.668 31.700 -0.468 0.000 1.006 149 F N 1.570 120.912 119.950 -1.012 0.000 2.607 149 F HA 0.272 4.799 4.527 0.000 0.000 0.374 149 F C 1.519 177.169 175.800 -0.250 0.000 1.104 149 F CA 1.701 59.465 58.000 -0.393 0.000 1.296 149 F CB -0.540 38.366 39.000 -0.156 0.000 1.085 149 F HN 0.667 nan 8.300 nan 0.000 0.584 150 G N 3.451 111.634 108.800 -1.028 0.000 2.189 150 G HA2 -0.191 3.769 3.960 0.000 0.000 0.267 150 G HA3 -0.191 3.769 3.960 0.000 0.000 0.267 150 G C 0.372 175.073 174.900 -0.332 0.000 0.975 150 G CA 0.203 44.873 45.100 -0.715 0.000 0.644 150 G HN 1.363 nan 8.290 nan 0.000 0.537 151 G N -1.991 106.650 108.800 -0.265 0.000 2.509 151 G HA2 0.772 4.732 3.960 0.000 0.000 0.328 151 G HA3 0.772 4.732 3.960 0.000 0.000 0.328 151 G C 0.541 175.389 174.900 -0.086 0.000 1.194 151 G CA 0.298 45.308 45.100 -0.151 0.000 0.967 151 G HN 1.303 nan 8.290 nan 0.000 0.488 152 A N -0.424 122.371 122.820 -0.042 0.000 2.469 152 A HA 0.491 4.811 4.320 0.000 0.000 0.245 152 A C 0.571 178.184 177.584 0.049 0.000 1.221 152 A CA 0.091 52.129 52.037 0.002 0.000 0.946 152 A CB 0.321 19.315 19.000 -0.010 0.000 1.049 152 A HN 0.549 nan 8.150 nan 0.000 0.529 153 E N -0.061 120.168 120.200 0.048 0.000 2.263 153 E HA 0.527 4.878 4.350 0.000 0.000 0.264 153 E C -0.478 176.182 176.600 0.101 0.000 0.923 153 E CA -0.953 55.506 56.400 0.099 0.000 0.802 153 E CB 2.009 31.753 29.700 0.074 0.000 1.228 153 E HN 0.490 nan 8.360 nan 0.000 0.417 154 I N -0.872 119.767 120.570 0.116 0.000 2.720 154 I HA 0.199 4.369 4.170 0.000 0.000 0.287 154 I C -0.248 175.921 176.117 0.086 0.000 1.090 154 I CA -0.002 61.326 61.300 0.047 0.000 1.384 154 I CB 0.470 38.439 38.000 -0.051 0.000 1.420 154 I HN 0.706 nan 8.210 nan 0.000 0.575 155 Y N 3.357 123.590 120.300 -0.111 0.000 3.324 155 Y HA 0.339 4.889 4.550 0.000 0.000 0.187 155 Y C -0.120 175.617 175.900 -0.272 0.000 0.920 155 Y CA -0.221 57.739 58.100 -0.233 0.000 1.710 155 Y CB 0.217 38.474 38.460 -0.339 0.000 1.461 155 Y HN 0.519 nan 8.280 nan 0.000 0.360 156 Y N 0.395 120.797 120.300 0.171 0.000 2.480 156 Y HA 0.554 5.104 4.550 0.000 0.000 0.323 156 Y C 0.977 176.895 175.900 0.031 0.000 1.267 156 Y CA -0.470 57.686 58.100 0.093 0.000 1.336 156 Y CB 0.714 39.306 38.460 0.221 0.000 1.361 156 Y HN 0.160 nan 8.280 nan 0.000 0.518 157 G N -0.938 108.002 108.800 0.233 0.000 2.642 157 G HA2 0.296 4.256 3.960 0.000 0.000 0.291 157 G HA3 0.296 4.256 3.960 0.000 0.000 0.291 157 G C 0.485 175.458 174.900 0.122 0.000 1.345 157 G CA -0.267 44.899 45.100 0.109 0.000 1.043 157 G HN 0.631 nan 8.290 nan 0.000 0.528 158 T N -1.395 113.212 114.554 0.087 0.000 3.155 158 T HA -0.070 4.280 4.350 0.000 0.000 0.264 158 T C 0.751 175.501 174.700 0.083 0.000 1.160 158 T CA 0.251 62.407 62.100 0.093 0.000 1.075 158 T CB -0.472 68.460 68.868 0.106 0.000 0.921 158 T HN 0.395 nan 8.240 nan 0.000 0.533 159 N N 3.052 121.800 118.700 0.080 0.000 2.931 159 N HA -0.088 4.652 4.740 0.000 0.000 0.311 159 N C -2.719 172.811 175.510 0.034 0.000 1.118 159 N CA 0.416 53.499 53.050 0.054 0.000 0.785 159 N CB -0.211 38.296 38.487 0.032 0.000 1.002 159 N HN 0.418 nan 8.380 nan 0.000 0.603 160 P HA 0.305 nan 4.420 nan 0.000 0.276 160 P C -0.287 177.008 177.300 -0.009 0.000 1.244 160 P CA -0.601 62.504 63.100 0.008 0.000 0.801 160 P CB 0.853 32.568 31.700 0.025 0.000 1.006 161 L N 0.799 121.988 121.223 -0.057 0.000 2.436 161 L HA 0.788 5.128 4.340 0.000 0.000 0.268 161 L C -1.349 175.446 176.870 -0.126 0.000 0.974 161 L CA -0.719 54.088 54.840 -0.055 0.000 0.826 161 L CB 1.608 43.633 42.059 -0.056 0.000 1.291 161 L HN 0.528 nan 8.230 nan 0.000 0.406 162 A N 3.816 126.622 122.820 -0.023 0.000 2.413 162 A HA 0.878 5.198 4.320 0.000 0.000 0.307 162 A C -1.806 175.871 177.584 0.156 0.000 1.087 162 A CA -0.438 51.587 52.037 -0.021 0.000 0.750 162 A CB 1.323 20.338 19.000 0.026 0.000 1.296 162 A HN 0.696 nan 8.150 nan 0.000 0.423 163 F N 0.644 120.605 119.950 0.017 0.000 2.591 163 F HA 0.728 5.255 4.527 0.000 0.000 0.309 163 F C -0.409 175.470 175.800 0.133 0.000 1.098 163 F CA -0.125 57.943 58.000 0.114 0.000 0.937 163 F CB 1.994 41.131 39.000 0.229 0.000 1.250 163 F HN 1.013 nan 8.300 nan 0.000 0.447 164 A N 3.687 126.061 122.820 -0.744 0.000 2.488 164 A HA 0.949 5.270 4.320 0.000 0.000 0.298 164 A C -1.879 175.333 177.584 -0.619 0.000 1.044 164 A CA -0.136 51.616 52.037 -0.476 0.000 0.693 164 A CB 1.273 20.150 19.000 -0.206 0.000 1.272 164 A HN 1.648 nan 8.150 nan 0.000 0.402 165 A N 2.841 125.479 122.820 -0.303 0.000 2.449 165 A HA 0.953 5.273 4.320 0.000 0.000 0.302 165 A C -3.157 174.453 177.584 0.044 0.000 1.048 165 A CA -1.751 50.236 52.037 -0.083 0.000 0.708 165 A CB 1.723 20.809 19.000 0.144 0.000 1.274 165 A HN 0.550 nan 8.150 nan 0.000 0.410 166 P HA 0.332 nan 4.420 nan 0.000 0.287 166 P C 0.316 177.705 177.300 0.147 0.000 1.294 166 P CA 0.384 63.534 63.100 0.083 0.000 0.776 166 P CB 1.502 33.218 31.700 0.026 0.000 0.889 167 G N 3.268 112.095 108.800 0.046 0.000 2.574 167 G HA2 0.220 4.181 3.960 0.000 0.000 0.248 167 G HA3 0.220 4.181 3.960 0.000 0.000 0.248 167 G C -0.438 174.470 174.900 0.013 0.000 1.422 167 G CA -0.572 44.536 45.100 0.015 0.000 1.051 167 G HN 0.457 nan 8.290 nan 0.000 0.560 168 E N -0.337 119.854 120.200 -0.013 0.000 2.366 168 E HA 0.395 4.745 4.350 0.000 0.000 0.266 168 E C 1.085 177.677 176.600 -0.014 0.000 1.051 168 E CA 0.589 56.981 56.400 -0.012 0.000 0.884 168 E CB 0.963 30.649 29.700 -0.023 0.000 1.006 168 E HN 0.844 nan 8.360 nan 0.000 0.417 169 G N 3.568 112.359 108.800 -0.014 0.000 2.622 169 G HA2 -0.358 3.602 3.960 0.000 0.000 0.307 169 G HA3 -0.358 3.602 3.960 0.000 0.000 0.307 169 G C 0.258 175.146 174.900 -0.020 0.000 1.226 169 G CA 0.467 45.558 45.100 -0.016 0.000 0.997 169 G HN 0.734 nan 8.290 nan 0.000 0.551 170 D N 2.227 122.618 120.400 -0.016 0.000 2.363 170 D HA 0.156 4.796 4.640 0.000 0.000 0.214 170 D C 0.770 177.062 176.300 -0.013 0.000 1.093 170 D CA 0.222 54.211 54.000 -0.018 0.000 0.837 170 D CB 0.268 41.060 40.800 -0.013 0.000 0.948 170 D HN 0.617 nan 8.370 nan 0.000 0.507 171 E N 0.945 121.136 120.200 -0.014 0.000 2.404 171 E HA 0.354 4.704 4.350 0.000 0.000 0.261 171 E C 0.099 176.684 176.600 -0.025 0.000 1.074 171 E CA 0.401 56.790 56.400 -0.018 0.000 0.917 171 E CB 1.588 31.263 29.700 -0.043 0.000 0.965 171 E HN 0.083 nan 8.360 nan 0.000 0.433 172 I N 2.378 122.935 120.570 -0.021 0.000 2.680 172 I HA 0.066 4.236 4.170 0.000 0.000 0.291 172 I C -1.500 174.618 176.117 0.002 0.000 1.244 172 I CA -0.871 60.420 61.300 -0.015 0.000 1.042 172 I CB 1.797 39.791 38.000 -0.009 0.000 1.277 172 I HN 0.264 nan 8.210 nan 0.000 0.423 173 L N 6.321 127.541 121.223 -0.005 0.000 2.264 173 L HA 0.537 4.877 4.340 0.000 0.000 0.287 173 L C -0.399 176.544 176.870 0.121 0.000 1.039 173 L CA 0.317 55.188 54.840 0.052 0.000 0.829 173 L CB 0.834 42.899 42.059 0.009 0.000 1.211 173 L HN 0.513 nan 8.230 nan 0.000 0.427 174 T N 5.848 120.513 114.554 0.184 0.000 2.797 174 T HA 0.492 4.842 4.350 0.000 0.000 0.279 174 T C -1.040 173.856 174.700 0.327 0.000 0.991 174 T CA -0.166 62.048 62.100 0.190 0.000 0.979 174 T CB 0.876 69.827 68.868 0.138 0.000 0.943 174 T HN 0.333 nan 8.240 nan 0.000 0.444 175 F N 3.530 123.582 119.950 0.170 0.000 2.547 175 F HA 0.683 5.211 4.527 0.000 0.000 0.316 175 F C -0.993 174.891 175.800 0.140 0.000 1.121 175 F CA -1.375 56.726 58.000 0.168 0.000 0.911 175 F CB 1.540 40.676 39.000 0.228 0.000 1.179 175 F HN 0.481 nan 8.300 nan 0.000 0.443 179 T N -0.950 113.621 114.554 0.029 0.000 3.284 179 T HA 0.253 4.603 4.350 0.000 0.000 0.252 179 T C 0.760 175.501 174.700 0.068 0.000 1.144 179 T CA 1.222 63.350 62.100 0.045 0.000 1.021 179 T CB -0.400 68.494 68.868 0.043 0.000 0.984 179 T HN 0.824 nan 8.240 nan 0.000 0.545 180 T N 0.124 114.712 114.554 0.057 0.000 2.944 180 T HA 0.429 4.779 4.350 0.000 0.000 0.284 180 T C 1.429 176.144 174.700 0.024 0.000 1.010 180 T CA -0.683 61.453 62.100 0.060 0.000 1.025 180 T CB 1.475 70.381 68.868 0.064 0.000 1.079 180 T HN -0.071 nan 8.240 nan 0.000 0.516 181 V N 1.351 121.280 119.914 0.025 0.000 2.594 181 V HA 0.011 4.131 4.120 0.000 0.000 0.253 181 V C 0.715 176.707 176.094 -0.170 0.000 1.069 181 V CA 1.441 63.735 62.300 -0.010 0.000 1.082 181 V CB -0.582 31.279 31.823 0.063 0.000 0.680 181 V HN 0.771 nan 8.190 nan 0.000 0.469 182 Q N -1.572 118.073 119.800 -0.258 0.000 2.443 182 Q HA 0.583 4.924 4.340 0.000 0.000 0.258 182 Q C -0.738 175.101 176.000 -0.269 0.000 0.967 182 Q CA 0.150 55.682 55.803 -0.451 0.000 0.951 182 Q CB 1.455 29.476 28.738 -1.196 0.000 1.459 182 Q HN 0.311 nan 8.270 nan 0.000 0.415 183 A N 3.811 126.529 122.820 -0.171 0.000 2.565 183 A HA 0.011 4.331 4.320 0.000 0.000 0.237 183 A C 0.893 178.488 177.584 0.018 0.000 1.053 183 A CA 0.454 52.483 52.037 -0.013 0.000 0.755 183 A CB -0.185 18.831 19.000 0.027 0.000 0.980 183 A HN 1.028 nan 8.150 nan 0.000 0.506 184 W N 3.160 124.433 121.300 -0.044 0.000 2.313 184 W HA -0.222 4.438 4.660 0.000 0.000 0.293 184 W C 1.493 178.002 176.519 -0.017 0.000 1.216 184 W CA 1.862 59.191 57.345 -0.026 0.000 1.223 184 W CB -0.407 29.047 29.460 -0.009 0.000 1.138 184 W HN 0.835 nan 8.180 nan 0.000 0.535 185 G N 1.205 109.981 108.800 -0.039 0.000 2.469 185 G HA2 -0.370 3.590 3.960 0.000 0.000 0.220 185 G HA3 -0.370 3.590 3.960 0.000 0.000 0.220 185 G C 1.460 176.239 174.900 -0.202 0.000 1.136 185 G CA 1.486 46.518 45.100 -0.113 0.000 0.759 185 G HN 0.199 nan 8.290 nan 0.000 0.562 186 K N -0.087 120.193 120.400 -0.200 0.000 2.057 186 K HA 0.028 4.348 4.320 0.000 0.000 0.207 186 K C 2.616 179.157 176.600 -0.099 0.000 1.049 186 K CA 0.723 56.914 56.287 -0.161 0.000 0.931 186 K CB -0.508 31.754 32.500 -0.397 0.000 0.714 186 K HN 0.220 nan 8.250 nan 0.000 0.440 187 V N 0.866 120.620 119.914 -0.266 0.000 2.515 187 V HA -0.182 3.938 4.120 0.000 0.000 0.250 187 V C 2.134 177.965 176.094 -0.437 0.000 1.058 187 V CA 1.293 63.415 62.300 -0.297 0.000 1.064 187 V CB -0.392 31.141 31.823 -0.483 0.000 0.675 187 V HN 0.246 nan 8.190 nan 0.000 0.461 188 L N -0.226 120.658 121.223 -0.564 0.000 1.994 188 L HA -0.198 4.142 4.340 0.000 0.000 0.208 188 L C 2.478 179.221 176.870 -0.212 0.000 1.071 188 L CA 1.888 56.491 54.840 -0.395 0.000 0.745 188 L CB -0.817 41.033 42.059 -0.348 0.000 0.892 188 L HN 0.318 nan 8.230 nan 0.000 0.431 189 D N 0.203 120.515 120.400 -0.146 0.000 2.133 189 D HA -0.223 4.417 4.640 0.000 0.000 0.192 189 D C 2.147 178.403 176.300 -0.074 0.000 1.001 189 D CA 1.665 55.624 54.000 -0.068 0.000 0.844 189 D CB -0.145 40.644 40.800 -0.019 0.000 0.944 189 D HN 0.354 nan 8.370 nan 0.000 0.447 190 A N 0.821 123.586 122.820 -0.093 0.000 1.883 190 A HA -0.222 4.098 4.320 0.000 0.000 0.217 190 A C 2.173 179.630 177.584 -0.212 0.000 1.186 190 A CA 1.656 53.620 52.037 -0.122 0.000 0.624 190 A CB -0.533 18.391 19.000 -0.127 0.000 0.822 190 A HN 0.150 nan 8.150 nan 0.000 0.444 191 R N -0.068 120.230 120.500 -0.337 0.000 2.117 191 R HA -0.103 4.237 4.340 0.000 0.000 0.243 191 R C 2.172 178.447 176.300 -0.040 0.000 1.143 191 R CA 1.506 57.337 56.100 -0.449 0.000 0.968 191 R CB -0.461 29.603 30.300 -0.394 0.000 0.863 191 R HN 0.479 nan 8.270 nan 0.000 0.444 192 S N 0.653 116.333 115.700 -0.033 0.000 2.584 192 S HA -0.065 4.406 4.470 0.000 0.000 0.240 192 S C 0.673 175.296 174.600 0.037 0.000 0.975 192 S CA 0.901 59.114 58.200 0.022 0.000 0.949 192 S CB -0.039 63.159 63.200 -0.003 0.000 0.761 192 S HN 0.381 nan 8.310 nan 0.000 0.536 193 R N 0.379 120.899 120.500 0.034 0.000 2.470 193 R HA 0.279 4.619 4.340 0.000 0.000 0.296 193 R C -0.447 175.882 176.300 0.049 0.000 1.187 193 R CA -0.480 55.644 56.100 0.040 0.000 1.310 193 R CB -1.425 28.883 30.300 0.014 0.000 1.369 193 R HN 0.160 nan 8.270 nan 0.000 0.733 197 I N -2.270 118.117 120.570 -0.305 0.000 3.042 197 I HA 0.804 4.974 4.170 0.000 0.000 0.310 197 I C -3.191 172.562 176.117 -0.608 0.000 1.117 197 I CA -3.118 57.824 61.300 -0.598 0.000 1.003 197 I CB 1.991 39.672 38.000 -0.531 0.000 1.228 197 I HN 0.387 nan 8.210 nan 0.000 0.443 198 P HA 0.151 nan 4.420 nan 0.000 0.271 198 P C -0.667 176.414 177.300 -0.365 0.000 1.216 198 P CA 0.014 62.754 63.100 -0.600 0.000 0.771 198 P CB 0.367 31.658 31.700 -0.682 0.000 0.864 199 D N -0.443 119.862 120.400 -0.159 0.000 2.392 199 D HA -0.128 4.512 4.640 0.000 0.000 0.228 199 D C 0.915 177.239 176.300 0.041 0.000 1.003 199 D CA 0.643 54.617 54.000 -0.043 0.000 0.917 199 D CB -0.692 40.094 40.800 -0.022 0.000 0.890 199 D HN 0.326 nan 8.370 nan 0.000 0.532 200 T N -4.784 109.813 114.554 0.071 0.000 3.081 200 T HA 0.029 4.379 4.350 0.000 0.000 0.250 200 T C 1.026 175.934 174.700 0.348 0.000 1.100 200 T CA -0.368 61.845 62.100 0.188 0.000 1.038 200 T CB -0.237 68.753 68.868 0.203 0.000 0.962 200 T HN 0.154 nan 8.240 nan 0.000 0.516 201 W N 2.494 123.822 121.300 0.048 0.000 2.480 201 W HA 0.699 5.359 4.660 0.000 0.000 0.299 201 W C 1.246 177.807 176.519 0.071 0.000 1.187 201 W CA -0.295 57.083 57.345 0.055 0.000 1.347 201 W CB -0.586 28.893 29.460 0.032 0.000 1.121 201 W HN 0.451 nan 8.180 nan 0.000 0.533 202 A N -1.055 121.951 122.820 0.311 0.000 2.567 202 A HA 0.730 5.050 4.320 0.000 0.000 0.289 202 A C -1.539 176.141 177.584 0.161 0.000 1.177 202 A CA -0.520 51.651 52.037 0.223 0.000 0.694 202 A CB 1.457 20.605 19.000 0.247 0.000 1.292 202 A HN -0.192 nan 8.150 nan 0.000 0.425 203 V N 0.522 120.527 119.914 0.151 0.000 3.078 203 V HA 0.508 4.629 4.120 0.000 0.000 0.311 203 V C -1.184 175.004 176.094 0.157 0.000 1.138 203 V CA -0.274 62.102 62.300 0.127 0.000 1.007 203 V CB 2.292 34.179 31.823 0.106 0.000 1.045 203 V HN 1.215 nan 8.190 nan 0.000 0.432 204 D N 3.053 123.531 120.400 0.130 0.000 2.447 204 D HA 0.146 4.787 4.640 0.000 0.000 0.265 204 D C 1.024 177.416 176.300 0.152 0.000 1.250 204 D CA -0.298 53.787 54.000 0.142 0.000 1.046 204 D CB 0.359 41.209 40.800 0.084 0.000 1.095 204 D HN 0.539 nan 8.370 nan 0.000 0.555 205 K N -0.385 120.046 120.400 0.052 0.000 2.280 205 K HA -0.145 4.175 4.320 0.000 0.000 0.202 205 K C 0.401 176.942 176.600 -0.098 0.000 1.047 205 K CA 0.947 57.110 56.287 -0.207 0.000 0.942 205 K CB -0.521 31.788 32.500 -0.319 0.000 0.739 205 K HN 0.201 nan 8.250 nan 0.000 0.457 206 N N 0.512 119.199 118.700 -0.022 0.000 2.398 206 N HA 0.070 4.810 4.740 0.000 0.000 0.188 206 N C 0.672 176.187 175.510 0.007 0.000 1.122 206 N CA 0.870 53.912 53.050 -0.014 0.000 0.866 206 N CB 0.803 39.285 38.487 -0.009 0.000 0.970 206 N HN 0.526 nan 8.380 nan 0.000 0.462 207 G N -0.685 108.139 108.800 0.039 0.000 2.162 207 G HA2 -0.266 3.695 3.960 0.000 0.000 0.260 207 G HA3 -0.266 3.695 3.960 0.000 0.000 0.260 207 G C -0.203 174.712 174.900 0.025 0.000 0.976 207 G CA 0.351 45.474 45.100 0.038 0.000 0.655 207 G HN 0.182 nan 8.290 nan 0.000 0.533 208 V N 1.642 121.574 119.914 0.030 0.000 2.406 208 V HA 0.403 4.523 4.120 0.000 0.000 0.272 208 V C -1.372 174.746 176.094 0.041 0.000 1.043 208 V CA -1.714 60.600 62.300 0.024 0.000 0.915 208 V CB 1.383 33.217 31.823 0.018 0.000 0.988 208 V HN 0.076 nan 8.190 nan 0.000 0.466 209 P HA 0.043 nan 4.420 nan 0.000 0.266 209 P C -0.105 177.221 177.300 0.044 0.000 1.180 209 P CA 0.733 63.864 63.100 0.051 0.000 0.765 209 P CB 0.393 32.119 31.700 0.044 0.000 0.806 210 T N 0.462 115.045 114.554 0.049 0.000 2.883 210 T HA 0.421 4.771 4.350 0.000 0.000 0.301 210 T C 0.495 175.195 174.700 -0.000 0.000 1.158 210 T CA -0.367 61.752 62.100 0.031 0.000 1.007 210 T CB 0.950 69.849 68.868 0.052 0.000 1.186 210 T HN 0.185 nan 8.240 nan 0.000 0.499 211 T N 1.626 116.165 114.554 -0.024 0.000 3.054 211 T HA 0.226 4.576 4.350 0.000 0.000 0.255 211 T C -0.150 174.511 174.700 -0.066 0.000 1.035 211 T CA -0.126 61.930 62.100 -0.074 0.000 0.941 211 T CB -0.005 68.816 68.868 -0.078 0.000 1.026 211 T HN 0.545 nan 8.240 nan 0.000 0.533 212 D N 2.662 123.052 120.400 -0.017 0.000 2.396 212 D HA 0.195 4.835 4.640 0.000 0.000 0.225 212 D C -1.387 174.896 176.300 -0.029 0.000 1.121 212 D CA -2.560 51.442 54.000 0.003 0.000 0.853 212 D CB 1.754 42.597 40.800 0.072 0.000 1.043 212 D HN 0.014 nan 8.370 nan 0.000 0.500 213 P HA -0.163 nan 4.420 nan 0.000 0.218 213 P C 1.267 178.402 177.300 -0.276 0.000 1.146 213 P CA 0.985 63.919 63.100 -0.275 0.000 0.813 213 P CB 0.006 31.425 31.700 -0.469 0.000 0.778 214 F N 0.265 120.231 119.950 0.026 0.000 2.456 214 F HA 0.130 4.657 4.527 0.000 0.000 0.298 214 F C 2.544 178.388 175.800 0.072 0.000 1.104 214 F CA 0.609 58.635 58.000 0.043 0.000 1.435 214 F CB -0.659 38.356 39.000 0.024 0.000 1.078 214 F HN -0.082 nan 8.300 nan 0.000 0.546 215 A N -0.084 122.857 122.820 0.202 0.000 2.238 215 A HA 0.167 4.487 4.320 0.000 0.000 0.208 215 A C 0.806 178.494 177.584 0.173 0.000 1.177 215 A CA 0.069 52.205 52.037 0.165 0.000 0.804 215 A CB -0.717 18.355 19.000 0.120 0.000 0.823 215 A HN 0.011 nan 8.150 nan 0.000 0.482 216 V N 0.837 120.859 119.914 0.180 0.000 2.529 216 V HA 0.021 4.141 4.120 0.000 0.000 0.292 216 V C 1.280 177.559 176.094 0.307 0.000 1.028 216 V CA 1.105 63.544 62.300 0.231 0.000 1.074 216 V CB 0.477 32.441 31.823 0.234 0.000 0.958 216 V HN 0.755 nan 8.190 nan 0.000 0.481 217 H N 3.980 123.154 119.070 0.173 0.000 2.545 217 H HA 0.625 5.181 4.556 0.000 0.000 0.283 217 H C 0.471 175.861 175.328 0.104 0.000 0.997 217 H CA 0.946 57.071 56.048 0.128 0.000 1.269 217 H CB 0.653 30.462 29.762 0.079 0.000 1.451 217 H HN 0.728 nan 8.280 nan 0.000 0.508 218 A N 0.379 123.155 122.820 -0.074 0.000 2.569 218 A HA 0.590 4.910 4.320 0.000 0.000 0.290 218 A C -1.407 176.228 177.584 0.085 0.000 1.136 218 A CA -0.826 51.138 52.037 -0.122 0.000 0.710 218 A CB 0.941 19.847 19.000 -0.157 0.000 1.303 218 A HN 0.222 nan 8.150 nan 0.000 0.413 219 L N -0.148 121.129 121.223 0.091 0.000 2.365 219 L HA 0.596 4.936 4.340 0.000 0.000 0.267 219 L C -0.681 176.262 176.870 0.121 0.000 1.033 219 L CA -0.758 54.170 54.840 0.148 0.000 0.802 219 L CB 1.204 43.361 42.059 0.163 0.000 1.267 219 L HN 0.588 nan 8.230 nan 0.000 0.457 220 L N 2.091 123.397 121.223 0.137 0.000 2.322 220 L HA 0.463 4.803 4.340 0.000 0.000 0.279 220 L C -2.187 174.764 176.870 0.135 0.000 1.036 220 L CA -1.740 53.179 54.840 0.133 0.000 0.807 220 L CB 1.714 43.864 42.059 0.151 0.000 1.226 220 L HN 0.303 nan 8.230 nan 0.000 0.433 221 P HA 0.105 nan 4.420 nan 0.000 0.275 221 P C -0.827 176.560 177.300 0.145 0.000 1.227 221 P CA -0.413 62.784 63.100 0.162 0.000 0.781 221 P CB 1.062 32.890 31.700 0.213 0.000 0.906 222 A N 3.441 126.331 122.820 0.115 0.000 2.511 222 A HA 0.378 4.699 4.320 0.000 0.000 0.242 222 A C 1.214 178.854 177.584 0.093 0.000 1.069 222 A CA 0.421 52.517 52.037 0.097 0.000 0.763 222 A CB -1.225 17.822 19.000 0.077 0.000 1.001 222 A HN 0.827 nan 8.150 nan 0.000 0.498 223 A N 1.932 124.805 122.820 0.087 0.000 2.745 223 A HA 0.160 4.480 4.320 0.000 0.000 0.296 223 A C 2.212 179.816 177.584 0.032 0.000 1.500 223 A CA 1.526 53.598 52.037 0.058 0.000 0.766 223 A CB -1.910 17.113 19.000 0.039 0.000 1.030 223 A HN 3.201 nan 8.150 nan 0.000 0.489 224 G N -1.096 107.756 108.800 0.087 0.000 2.690 224 G HA2 -0.371 3.589 3.960 0.000 0.000 0.334 224 G HA3 -0.371 3.589 3.960 0.000 0.000 0.334 224 G C -0.508 174.369 174.900 -0.039 0.000 1.250 224 G CA 1.148 46.291 45.100 0.071 0.000 0.994 224 G HN 0.908 nan 8.290 nan 0.000 0.549 225 P HA -0.051 nan 4.420 nan 0.000 0.217 225 P C 1.802 179.095 177.300 -0.011 0.000 1.148 225 P CA 2.201 65.176 63.100 -0.210 0.000 0.828 225 P CB -0.142 31.318 31.700 -0.400 0.000 0.783 226 K N -0.806 119.573 120.400 -0.036 0.000 2.002 226 K HA -0.055 4.265 4.320 0.000 0.000 0.209 226 K C 2.439 179.063 176.600 0.041 0.000 1.048 226 K CA 1.734 58.018 56.287 -0.005 0.000 0.930 226 K CB -1.255 31.241 32.500 -0.007 0.000 0.714 226 K HN 0.171 nan 8.250 nan 0.000 0.438 227 G N 0.889 109.738 108.800 0.082 0.000 2.422 227 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 227 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 227 G C 1.410 176.410 174.900 0.166 0.000 1.146 227 G CA 0.646 45.810 45.100 0.107 0.000 0.769 227 G HN 0.240 nan 8.290 nan 0.000 0.547 228 Y N 2.198 122.537 120.300 0.065 0.000 2.070 228 Y HA -0.115 4.435 4.550 0.000 0.000 0.280 228 Y C 2.725 178.650 175.900 0.040 0.000 1.148 228 Y CA 1.501 59.668 58.100 0.111 0.000 1.125 228 Y CB -0.934 37.619 38.460 0.156 0.000 0.975 228 Y HN 0.105 nan 8.280 nan 0.000 0.492 229 G N 0.963 109.721 108.800 -0.071 0.000 2.440 229 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 229 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 229 G C 1.126 175.944 174.900 -0.137 0.000 1.154 229 G CA 0.678 45.658 45.100 -0.200 0.000 0.767 229 G HN 0.350 nan 8.290 nan 0.000 0.552 235 D N 1.352 121.697 120.400 -0.092 0.000 2.178 235 D HA -0.095 4.545 4.640 0.000 0.000 0.202 235 D C 2.002 178.320 176.300 0.030 0.000 0.974 235 D CA 1.485 55.494 54.000 0.014 0.000 0.841 235 D CB 0.407 41.274 40.800 0.111 0.000 0.953 235 D HN 0.130 nan 8.370 nan 0.000 0.478 236 V N 0.250 120.148 119.914 -0.025 0.000 2.307 236 V HA -0.180 3.940 4.120 0.000 0.000 0.245 236 V C 2.521 178.592 176.094 -0.039 0.000 1.045 236 V CA 1.231 63.509 62.300 -0.036 0.000 1.024 236 V CB -0.414 31.376 31.823 -0.056 0.000 0.651 236 V HN 0.322 nan 8.190 nan 0.000 0.449 237 L N 0.642 121.840 121.223 -0.041 0.000 2.083 237 L HA -0.120 4.220 4.340 0.000 0.000 0.209 237 L C 2.192 179.038 176.870 -0.040 0.000 1.083 237 L CA 1.934 56.750 54.840 -0.039 0.000 0.752 237 L CB -0.422 41.615 42.059 -0.037 0.000 0.899 237 L HN 0.548 nan 8.230 nan 0.000 0.433 238 S N -2.442 113.238 115.700 -0.033 0.000 2.559 238 S HA 0.258 4.728 4.470 0.000 0.000 0.226 238 S C 1.128 175.717 174.600 -0.018 0.000 1.000 238 S CA 0.038 58.212 58.200 -0.044 0.000 0.948 238 S CB 0.895 64.062 63.200 -0.055 0.000 0.870 238 S HN 0.323 nan 8.310 nan 0.000 0.497 239 G N 1.592 110.400 108.800 0.014 0.000 2.621 239 G HA2 0.223 4.183 3.960 0.000 0.000 0.209 239 G HA3 0.223 4.183 3.960 0.000 0.000 0.209 239 G C 1.016 175.949 174.900 0.055 0.000 1.379 239 G CA 0.504 45.644 45.100 0.067 0.000 0.766 239 G HN 0.247 nan 8.290 nan 0.000 0.599 240 V N 1.537 121.456 119.914 0.008 0.000 2.332 240 V HA -0.132 3.988 4.120 0.000 0.000 0.248 240 V C 2.744 178.800 176.094 -0.064 0.000 1.055 240 V CA 1.792 64.033 62.300 -0.099 0.000 1.038 240 V CB -0.568 31.106 31.823 -0.248 0.000 0.651 240 V HN 0.296 nan 8.190 nan 0.000 0.450 241 L N -0.436 120.756 121.223 -0.051 0.000 2.187 241 L HA -0.104 4.236 4.340 0.000 0.000 0.213 241 L C 1.891 178.742 176.870 -0.031 0.000 1.100 241 L CA 1.885 56.699 54.840 -0.043 0.000 0.765 241 L CB -0.335 41.699 42.059 -0.043 0.000 0.904 241 L HN 0.262 nan 8.230 nan 0.000 0.437 242 L N -0.829 120.380 121.223 -0.024 0.000 2.607 242 L HA 0.340 4.680 4.340 0.000 0.000 0.228 242 L C 1.348 178.223 176.870 0.008 0.000 1.123 242 L CA 0.399 55.225 54.840 -0.022 0.000 0.890 242 L CB -0.518 41.515 42.059 -0.044 0.000 1.103 242 L HN 0.430 nan 8.230 nan 0.000 0.468 243 G N 1.236 110.048 108.800 0.020 0.000 2.198 243 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 243 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 243 G C -0.077 174.869 174.900 0.077 0.000 1.042 243 G CA 0.044 45.172 45.100 0.047 0.000 0.791 243 G HN 0.227 nan 8.290 nan 0.000 0.502 244 L N -0.836 120.442 121.223 0.092 0.000 2.335 244 L HA 0.587 4.927 4.340 0.000 0.000 0.268 244 L C -1.776 175.192 176.870 0.164 0.000 1.016 244 L CA -2.721 52.175 54.840 0.093 0.000 0.805 244 L CB 1.039 43.129 42.059 0.052 0.000 1.311 244 L HN -0.154 nan 8.230 nan 0.000 0.456 245 P HA 0.019 nan 4.420 nan 0.000 0.265 245 P C -1.267 176.082 177.300 0.083 0.000 1.187 245 P CA 0.391 63.499 63.100 0.013 0.000 0.766 245 P CB 0.216 31.884 31.700 -0.054 0.000 0.820 246 F N -0.223 119.720 119.950 -0.012 0.000 2.620 246 F HA 0.793 5.320 4.527 0.000 0.000 0.320 246 F C 0.935 176.698 175.800 -0.062 0.000 1.069 246 F CA -0.395 57.611 58.000 0.011 0.000 0.953 246 F CB 0.569 39.608 39.000 0.065 0.000 1.322 246 F HN 0.652 nan 8.300 nan 0.000 0.479 247 G N 1.503 110.388 108.800 0.141 0.000 2.634 247 G HA2 -0.389 3.571 3.960 0.000 0.000 0.309 247 G HA3 -0.389 3.571 3.960 0.000 0.000 0.309 247 G C 0.966 175.412 174.900 -0.757 0.000 1.265 247 G CA 0.738 45.567 45.100 -0.451 0.000 0.998 247 G HN 1.109 nan 8.290 nan 0.000 0.551 248 R N 0.855 120.642 120.500 -1.188 0.000 2.293 248 R HA -0.033 4.307 4.340 0.000 0.000 0.219 248 R C 2.651 178.717 176.300 -0.390 0.000 1.091 248 R CA 1.862 57.560 56.100 -0.670 0.000 1.004 248 R CB -0.278 29.714 30.300 -0.514 0.000 0.865 248 R HN 0.730 nan 8.270 nan 0.000 0.469 249 Q N -0.483 119.067 119.800 -0.416 0.000 2.378 249 Q HA 0.046 4.386 4.340 0.000 0.000 0.205 249 Q C 0.348 176.222 176.000 -0.211 0.000 0.954 249 Q CA 0.092 55.712 55.803 -0.306 0.000 0.901 249 Q CB 0.433 28.936 28.738 -0.393 0.000 0.981 249 Q HN 0.047 nan 8.270 nan 0.000 0.483 250 V N 2.596 122.390 119.914 -0.201 0.000 2.694 250 V HA -0.070 4.050 4.120 0.000 0.000 0.306 250 V C 0.673 176.702 176.094 -0.108 0.000 1.054 250 V CA 0.097 62.326 62.300 -0.118 0.000 1.161 250 V CB 0.907 32.680 31.823 -0.084 0.000 0.916 250 V HN 0.348 nan 8.190 nan 0.000 0.490 251 S N 4.459 120.112 115.700 -0.079 0.000 2.585 251 S HA 0.443 4.913 4.470 0.000 0.000 0.273 251 S C 0.063 174.607 174.600 -0.093 0.000 1.339 251 S CA -0.627 57.529 58.200 -0.075 0.000 1.028 251 S CB 1.202 64.371 63.200 -0.051 0.000 0.906 251 S HN 0.695 nan 8.310 nan 0.000 0.528 255 D N 1.403 121.844 120.400 0.068 0.000 2.075 255 D HA -0.070 4.570 4.640 0.000 0.000 0.196 255 D C 0.382 176.731 176.300 0.082 0.000 0.985 255 D CA 2.038 56.073 54.000 0.058 0.000 0.834 255 D CB 0.245 41.051 40.800 0.010 0.000 0.987 255 D HN 0.277 nan 8.370 nan 0.000 0.452 256 D N -0.545 119.901 120.400 0.077 0.000 2.470 256 D HA 0.074 4.714 4.640 0.000 0.000 0.233 256 D C 0.558 176.913 176.300 0.091 0.000 1.372 256 D CA -0.371 53.692 54.000 0.105 0.000 0.994 256 D CB 0.780 41.632 40.800 0.087 0.000 1.377 256 D HN -0.267 nan 8.370 nan 0.000 0.586 257 L N 2.850 124.123 121.223 0.083 0.000 2.450 257 L HA -0.068 4.273 4.340 0.000 0.000 0.224 257 L C 1.554 178.314 176.870 -0.182 0.000 1.149 257 L CA 1.259 56.062 54.840 -0.061 0.000 0.816 257 L CB -0.959 41.021 42.059 -0.133 0.000 0.932 257 L HN 0.632 nan 8.230 nan 0.000 0.449 258 H N -1.138 117.929 119.070 -0.005 0.000 2.548 258 H HA 0.298 4.854 4.556 0.000 0.000 0.265 258 H C 0.808 176.126 175.328 -0.016 0.000 0.969 258 H CA 0.464 56.506 56.048 -0.010 0.000 1.155 258 H CB 0.685 30.447 29.762 -0.000 0.000 1.394 258 H HN 0.242 nan 8.280 nan 0.000 0.570 259 A N 0.849 123.713 122.820 0.073 0.000 2.340 259 A HA 0.569 4.889 4.320 0.000 0.000 0.331 259 A C 0.637 178.219 177.584 -0.004 0.000 1.140 259 A CA -0.239 51.817 52.037 0.032 0.000 0.801 259 A CB 0.919 19.939 19.000 0.032 0.000 1.234 259 A HN 0.241 nan 8.150 nan 0.000 0.469 260 G N 0.352 109.144 108.800 -0.014 0.000 2.441 260 G HA2 0.340 4.300 3.960 0.000 0.000 0.243 260 G HA3 0.340 4.300 3.960 0.000 0.000 0.243 260 G C 0.656 175.542 174.900 -0.023 0.000 1.281 260 G CA -0.473 44.609 45.100 -0.029 0.000 0.854 260 G HN 0.679 nan 8.290 nan 0.000 0.560 261 R N 1.309 121.794 120.500 -0.024 0.000 2.096 261 R HA -0.079 4.261 4.340 0.000 0.000 0.235 261 R C 0.763 177.050 176.300 -0.021 0.000 1.127 261 R CA 0.678 56.767 56.100 -0.017 0.000 0.968 261 R CB -0.468 29.829 30.300 -0.004 0.000 0.861 261 R HN 0.736 nan 8.270 nan 0.000 0.440 262 N N -0.123 118.563 118.700 -0.023 0.000 2.747 262 N HA -0.178 4.562 4.740 0.000 0.000 0.249 262 N C -0.800 174.699 175.510 -0.018 0.000 1.107 262 N CA 0.497 53.535 53.050 -0.019 0.000 0.707 262 N CB -1.181 37.297 38.487 -0.015 0.000 1.054 262 N HN 0.035 nan 8.380 nan 0.000 0.555 263 L N 0.398 121.607 121.223 -0.023 0.000 2.464 263 L HA 0.551 4.891 4.340 0.000 0.000 0.264 263 L C 1.501 178.347 176.870 -0.041 0.000 1.199 263 L CA 0.350 55.177 54.840 -0.023 0.000 0.818 263 L CB 0.637 42.685 42.059 -0.017 0.000 1.102 263 L HN 0.239 nan 8.230 nan 0.000 0.473 264 G N 1.011 109.785 108.800 -0.043 0.000 2.533 264 G HA2 0.642 4.602 3.960 0.000 0.000 0.304 264 G HA3 0.642 4.602 3.960 0.000 0.000 0.304 264 G C -1.601 173.236 174.900 -0.106 0.000 1.263 264 G CA -0.286 44.769 45.100 -0.074 0.000 0.964 264 G HN 0.533 nan 8.290 nan 0.000 0.479 265 Q N -0.561 119.136 119.800 -0.172 0.000 2.418 265 Q HA 0.644 4.984 4.340 0.000 0.000 0.282 265 Q C -2.168 173.649 176.000 -0.304 0.000 1.044 265 Q CA -0.795 54.870 55.803 -0.228 0.000 0.813 265 Q CB 2.744 31.296 28.738 -0.309 0.000 1.428 265 Q HN 0.504 nan 8.270 nan 0.000 0.402 266 L N 2.722 123.788 121.223 -0.262 0.000 2.385 266 L HA 0.557 4.897 4.340 0.000 0.000 0.273 266 L C -1.780 174.997 176.870 -0.156 0.000 0.990 266 L CA -0.276 54.429 54.840 -0.226 0.000 0.821 266 L CB 1.730 43.731 42.059 -0.097 0.000 1.279 266 L HN 0.708 nan 8.230 nan 0.000 0.412 267 H N 5.920 124.968 119.070 -0.037 0.000 2.469 267 H HA 0.589 5.145 4.556 0.000 0.000 0.342 267 H C -0.785 174.536 175.328 -0.011 0.000 1.115 267 H CA -0.516 55.521 56.048 -0.018 0.000 1.204 267 H CB 1.980 31.727 29.762 -0.025 0.000 1.492 267 H HN 0.534 nan 8.280 nan 0.000 0.499 268 I N 2.979 123.630 120.570 0.134 0.000 2.466 268 I HA 0.297 4.467 4.170 0.000 0.000 0.289 268 I C -0.535 175.601 176.117 0.032 0.000 1.026 268 I CA -0.836 60.502 61.300 0.063 0.000 1.078 268 I CB 2.105 40.139 38.000 0.056 0.000 1.249 268 I HN 0.126 nan 8.210 nan 0.000 0.429 269 V N 7.243 127.146 119.914 -0.018 0.000 2.656 269 V HA 0.548 4.668 4.120 0.000 0.000 0.307 269 V C -0.416 175.597 176.094 -0.136 0.000 1.051 269 V CA -0.509 61.752 62.300 -0.065 0.000 0.893 269 V CB 2.565 34.346 31.823 -0.070 0.000 0.999 269 V HN 0.472 nan 8.190 nan 0.000 0.426 270 I N 3.498 123.974 120.570 -0.156 0.000 2.499 270 I HA 0.397 4.567 4.170 0.000 0.000 0.288 270 I C -0.494 175.449 176.117 -0.289 0.000 1.048 270 I CA -0.534 60.651 61.300 -0.192 0.000 1.062 270 I CB 2.089 40.001 38.000 -0.148 0.000 1.238 270 I HN 0.542 nan 8.210 nan 0.000 0.426 271 N N 8.460 126.905 118.700 -0.425 0.000 2.415 271 N HA 0.265 5.005 4.740 0.000 0.000 0.246 271 N C -1.946 173.558 175.510 -0.011 0.000 1.078 271 N CA -2.285 50.469 53.050 -0.493 0.000 0.942 271 N CB 1.374 39.373 38.487 -0.815 0.000 1.140 271 N HN 0.222 nan 8.380 nan 0.000 0.501 272 P HA -0.114 nan 4.420 nan 0.000 0.219 272 P C 0.438 177.854 177.300 0.193 0.000 1.144 272 P CA 1.275 64.351 63.100 -0.040 0.000 0.806 272 P CB 0.215 31.564 31.700 -0.585 0.000 0.771 273 N N -1.348 117.475 118.700 0.205 0.000 2.205 273 N HA -0.139 4.601 4.740 0.000 0.000 0.186 273 N C 0.723 176.337 175.510 0.174 0.000 1.015 273 N CA 0.771 53.935 53.050 0.191 0.000 0.862 273 N CB -0.580 38.024 38.487 0.195 0.000 0.986 273 N HN 0.104 nan 8.380 nan 0.000 0.429 274 F N -1.042 118.894 119.950 -0.025 0.000 2.769 274 F HA 0.165 4.692 4.527 0.000 0.000 0.304 274 F C 0.361 175.848 175.800 -0.521 0.000 1.158 274 F CA 0.295 58.146 58.000 -0.249 0.000 1.398 274 F CB -0.159 38.626 39.000 -0.359 0.000 1.094 274 F HN 0.026 nan 8.300 nan 0.000 0.553 275 F N -1.821 118.209 119.950 0.133 0.000 2.815 275 F HA 0.208 4.735 4.527 0.000 0.000 0.328 275 F C 0.682 176.535 175.800 0.088 0.000 0.982 275 F CA 0.212 58.271 58.000 0.099 0.000 1.154 275 F CB 0.180 39.239 39.000 0.098 0.000 0.980 275 F HN -0.165 nan 8.300 nan 0.000 0.603 276 S N -1.543 114.313 115.700 0.260 0.000 2.688 276 S HA 0.211 4.681 4.470 0.000 0.000 0.266 276 S C -0.471 174.237 174.600 0.179 0.000 1.061 276 S CA -0.760 57.555 58.200 0.193 0.000 0.844 276 S CB 0.554 63.891 63.200 0.228 0.000 1.103 276 S HN 0.150 nan 8.310 nan 0.000 0.471 277 S N 1.478 117.266 115.700 0.148 0.000 3.106 277 S HA 0.115 4.585 4.470 0.000 0.000 0.363 277 S C 1.565 176.272 174.600 0.178 0.000 1.191 277 S CA 0.263 58.539 58.200 0.128 0.000 1.191 277 S CB -0.701 62.558 63.200 0.098 0.000 0.884 277 S HN 1.854 nan 8.310 nan 0.000 0.526 278 S N 3.664 119.449 115.700 0.140 0.000 2.383 278 S HA -0.187 4.283 4.470 0.000 0.000 0.229 278 S C 1.618 176.316 174.600 0.164 0.000 1.030 278 S CA 1.148 59.438 58.200 0.149 0.000 1.002 278 S CB -0.581 62.672 63.200 0.089 0.000 0.829 278 S HN 0.854 nan 8.310 nan 0.000 0.467 279 E N 1.970 122.227 120.200 0.095 0.000 2.017 279 E HA -0.059 4.291 4.350 0.000 0.000 0.193 279 E C 1.925 178.534 176.600 0.015 0.000 0.997 279 E CA 1.530 57.959 56.400 0.049 0.000 0.804 279 E CB -0.882 28.831 29.700 0.020 0.000 0.757 279 E HN 0.589 nan 8.360 nan 0.000 0.448 280 L N -0.232 120.991 121.223 0.000 0.000 2.079 280 L HA -0.132 4.208 4.340 0.000 0.000 0.210 280 L C 2.408 179.154 176.870 -0.206 0.000 1.081 280 L CA 1.301 56.044 54.840 -0.163 0.000 0.752 280 L CB -0.432 41.613 42.059 -0.022 0.000 0.896 280 L HN 0.221 nan 8.230 nan 0.000 0.433 281 F N 0.826 120.772 119.950 -0.008 0.000 2.091 281 F HA -0.301 4.226 4.527 0.000 0.000 0.299 281 F C 2.664 178.480 175.800 0.028 0.000 1.103 281 F CA 1.715 59.771 58.000 0.094 0.000 1.228 281 F CB -0.098 38.963 39.000 0.102 0.000 0.984 281 F HN -0.093 nan 8.300 nan 0.000 0.477 282 R N -0.257 120.401 120.500 0.264 0.000 2.115 282 R HA -0.154 4.187 4.340 0.000 0.000 0.230 282 R C 2.290 178.567 176.300 -0.038 0.000 1.111 282 R CA 1.434 57.623 56.100 0.148 0.000 0.976 282 R CB -0.578 29.806 30.300 0.139 0.000 0.870 282 R HN 0.476 nan 8.270 nan 0.000 0.445 283 Q N -0.138 119.583 119.800 -0.132 0.000 2.050 283 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 283 Q C 1.736 177.639 176.000 -0.160 0.000 0.980 283 Q CA 1.647 57.340 55.803 -0.183 0.000 0.840 283 Q CB -0.016 28.545 28.738 -0.296 0.000 0.898 283 Q HN 0.611 nan 8.270 nan 0.000 0.424 284 H N -0.554 118.442 119.070 -0.122 0.000 2.387 284 H HA -0.121 4.435 4.556 0.000 0.000 0.299 284 H C 1.943 177.150 175.328 -0.201 0.000 1.090 284 H CA 0.594 56.542 56.048 -0.167 0.000 1.332 284 H CB 0.233 29.866 29.762 -0.216 0.000 1.386 284 H HN 0.145 nan 8.280 nan 0.000 0.516 285 L N 0.371 121.507 121.223 -0.146 0.000 2.046 285 L HA -0.158 4.182 4.340 0.000 0.000 0.208 285 L C 2.171 178.964 176.870 -0.128 0.000 1.077 285 L CA 1.498 56.241 54.840 -0.162 0.000 0.747 285 L CB -0.779 41.193 42.059 -0.144 0.000 0.896 285 L HN 0.211 nan 8.230 nan 0.000 0.432 286 S N -0.990 114.650 115.700 -0.102 0.000 2.383 286 S HA -0.208 4.262 4.470 0.000 0.000 0.227 286 S C 1.776 176.332 174.600 -0.074 0.000 1.026 286 S CA 0.990 59.131 58.200 -0.099 0.000 0.981 286 S CB -0.043 63.116 63.200 -0.067 0.000 0.818 286 S HN 0.462 nan 8.310 nan 0.000 0.472 287 Q N 0.910 120.683 119.800 -0.045 0.000 2.050 287 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 287 Q C 0.571 176.553 176.000 -0.030 0.000 0.980 287 Q CA 1.048 56.840 55.803 -0.018 0.000 0.840 287 Q CB -0.345 28.406 28.738 0.022 0.000 0.898 287 Q HN 0.401 nan 8.270 nan 0.000 0.424 291 E N 1.583 121.797 120.200 0.024 0.000 2.097 291 E HA -0.186 4.164 4.350 0.000 0.000 0.196 291 E C 1.832 178.450 176.600 0.030 0.000 1.000 291 E CA 1.901 58.312 56.400 0.019 0.000 0.804 291 E CB -0.080 29.621 29.700 0.001 0.000 0.740 291 E HN 0.322 nan 8.360 nan 0.000 0.454 292 L N 0.810 122.062 121.223 0.048 0.000 2.187 292 L HA -0.226 4.114 4.340 0.000 0.000 0.213 292 L C 1.959 178.872 176.870 0.073 0.000 1.100 292 L CA 1.034 55.911 54.840 0.062 0.000 0.765 292 L CB -0.346 41.779 42.059 0.110 0.000 0.904 292 L HN 0.207 nan 8.230 nan 0.000 0.437 293 N N -0.747 118.015 118.700 0.104 0.000 2.270 293 N HA -0.094 4.646 4.740 0.000 0.000 0.181 293 N C 1.839 177.371 175.510 0.037 0.000 1.016 293 N CA 0.784 53.889 53.050 0.092 0.000 0.870 293 N CB -0.002 38.568 38.487 0.137 0.000 0.979 293 N HN 0.299 nan 8.380 nan 0.000 0.431 294 A N 0.608 123.445 122.820 0.028 0.000 2.016 294 A HA 0.058 4.378 4.320 0.000 0.000 0.217 294 A C 0.596 178.176 177.584 -0.006 0.000 1.162 294 A CA 0.197 52.240 52.037 0.010 0.000 0.662 294 A CB -0.170 18.836 19.000 0.010 0.000 0.812 294 A HN 0.102 nan 8.150 nan 0.000 0.450 295 I N 2.157 122.720 120.570 -0.011 0.000 2.996 295 I HA -0.079 4.091 4.170 0.000 0.000 0.310 295 I C 0.589 176.684 176.117 -0.037 0.000 1.225 295 I CA 0.651 61.934 61.300 -0.028 0.000 1.442 295 I CB -0.211 37.765 38.000 -0.040 0.000 1.334 295 I HN 0.082 nan 8.210 nan 0.000 0.550 296 T N 8.972 123.506 114.554 -0.033 0.000 2.867 296 T HA 0.156 4.506 4.350 0.000 0.000 0.297 296 T C -1.960 172.714 174.700 -0.044 0.000 0.989 296 T CA -0.699 61.383 62.100 -0.030 0.000 1.159 296 T CB -0.048 68.807 68.868 -0.022 0.000 0.928 296 T HN 0.438 nan 8.240 nan 0.000 0.538 297 P HA 0.432 nan 4.420 nan 0.000 0.274 297 P C -0.711 176.586 177.300 -0.006 0.000 1.237 297 P CA -0.628 62.447 63.100 -0.042 0.000 0.793 297 P CB 0.703 32.397 31.700 -0.011 0.000 0.977 298 A N 2.763 125.581 122.820 -0.003 0.000 2.252 298 A HA 0.613 4.933 4.320 0.000 0.000 0.305 298 A C -2.286 175.416 177.584 0.197 0.000 1.097 298 A CA -1.774 50.300 52.037 0.062 0.000 0.849 298 A CB -1.054 17.948 19.000 0.004 0.000 1.142 298 A HN 0.381 nan 8.150 nan 0.000 0.499 299 P HA 0.315 nan 4.420 nan 0.000 0.268 299 P C 0.829 178.222 177.300 0.154 0.000 1.204 299 P CA 1.925 65.095 63.100 0.117 0.000 0.768 299 P CB 0.707 32.450 31.700 0.071 0.000 0.842 300 G N 1.040 109.848 108.800 0.013 0.000 2.175 300 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 300 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 300 G C -0.237 174.327 174.900 -0.560 0.000 0.982 300 G CA -0.536 44.436 45.100 -0.214 0.000 0.641 300 G HN 0.403 nan 8.290 nan 0.000 0.527 301 F N 0.350 120.280 119.950 -0.034 0.000 2.539 301 F HA 0.524 5.051 4.527 0.000 0.000 0.318 301 F C 0.773 176.527 175.800 -0.077 0.000 1.135 301 F CA -1.185 56.780 58.000 -0.059 0.000 0.915 301 F CB 1.567 40.524 39.000 -0.071 0.000 1.176 301 F HN -0.162 nan 8.300 nan 0.000 0.440 302 N N 1.244 119.962 118.700 0.030 0.000 2.494 302 N HA -0.031 4.709 4.740 0.000 0.000 0.182 302 N C 0.267 175.742 175.510 -0.058 0.000 1.076 302 N CA 0.639 53.677 53.050 -0.020 0.000 0.908 302 N CB 0.521 38.985 38.487 -0.039 0.000 0.967 302 N HN 0.686 nan 8.380 nan 0.000 0.449 303 Q N -0.932 118.809 119.800 -0.099 0.000 2.944 303 Q HA 0.197 4.537 4.340 0.000 0.000 0.328 303 Q C -2.118 173.720 176.000 -0.270 0.000 0.810 303 Q CA -0.402 55.288 55.803 -0.187 0.000 0.847 303 Q CB 0.903 29.483 28.738 -0.263 0.000 1.408 303 Q HN -0.166 nan 8.270 nan 0.000 0.484 304 V N 1.906 121.655 119.914 -0.276 0.000 2.443 304 V HA 0.487 4.607 4.120 0.000 0.000 0.293 304 V C -1.413 174.578 176.094 -0.171 0.000 1.021 304 V CA -0.433 61.732 62.300 -0.225 0.000 0.848 304 V CB 1.304 33.053 31.823 -0.124 0.000 0.998 304 V HN 0.596 nan 8.190 nan 0.000 0.424 305 Y N 4.025 124.286 120.300 -0.064 0.000 2.361 305 Y HA 0.552 5.102 4.550 0.000 0.000 0.332 305 Y C 0.316 176.148 175.900 -0.114 0.000 1.101 305 Y CA -1.097 56.908 58.100 -0.158 0.000 1.137 305 Y CB 1.302 39.643 38.460 -0.199 0.000 1.207 305 Y HN 0.738 nan 8.280 nan 0.000 0.463 306 Y N 0.697 121.096 120.300 0.166 0.000 2.326 306 Y HA 0.435 4.985 4.550 0.000 0.000 0.333 306 Y C -2.721 173.220 175.900 0.068 0.000 1.240 306 Y CA -4.349 53.795 58.100 0.072 0.000 1.365 306 Y CB -0.674 37.816 38.460 0.050 0.000 1.289 306 Y HN 0.367 nan 8.280 nan 0.000 0.548 307 P HA 0.038 nan 4.420 nan 0.000 0.257 307 P C 0.823 178.262 177.300 0.231 0.000 1.162 307 P CA 2.479 65.663 63.100 0.140 0.000 0.762 307 P CB 0.205 31.899 31.700 -0.011 0.000 0.753 308 G N 2.744 111.626 108.800 0.137 0.000 2.184 308 G HA2 -0.364 3.596 3.960 0.000 0.000 0.264 308 G HA3 -0.364 3.596 3.960 0.000 0.000 0.264 308 G C 1.074 175.933 174.900 -0.069 0.000 0.975 308 G CA 0.515 45.672 45.100 0.094 0.000 0.642 308 G HN 0.581 nan 8.290 nan 0.000 0.536 309 Q N 0.589 120.190 119.800 -0.333 0.000 2.123 309 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 309 Q C 2.241 177.869 176.000 -0.620 0.000 0.966 309 Q CA 1.680 57.088 55.803 -0.657 0.000 0.845 309 Q CB -0.218 27.673 28.738 -1.412 0.000 0.907 309 Q HN 0.691 nan 8.270 nan 0.000 0.439 310 D N -0.516 119.421 120.400 -0.772 0.000 2.350 310 D HA -0.193 4.447 4.640 0.000 0.000 0.216 310 D C 1.284 177.367 176.300 -0.362 0.000 0.968 310 D CA 0.848 54.385 54.000 -0.772 0.000 0.894 310 D CB 0.054 40.405 40.800 -0.749 0.000 0.909 310 D HN 0.450 nan 8.370 nan 0.000 0.520 311 Q N 0.051 119.693 119.800 -0.264 0.000 2.259 311 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 311 Q C 1.617 177.513 176.000 -0.173 0.000 0.938 311 Q CA 0.588 56.276 55.803 -0.192 0.000 0.872 311 Q CB 0.378 29.024 28.738 -0.154 0.000 0.971 311 Q HN 0.342 nan 8.270 nan 0.000 0.494 312 D N 1.071 121.383 120.400 -0.147 0.000 2.117 312 D HA -0.132 4.508 4.640 0.000 0.000 0.197 312 D C 1.903 178.146 176.300 -0.095 0.000 0.987 312 D CA 1.004 54.953 54.000 -0.085 0.000 0.829 312 D CB 0.063 40.858 40.800 -0.008 0.000 0.961 312 D HN 0.226 nan 8.370 nan 0.000 0.460 313 I N 1.300 121.784 120.570 -0.144 0.000 2.179 313 I HA -0.262 3.909 4.170 0.000 0.000 0.242 313 I C 2.434 178.496 176.117 -0.090 0.000 1.088 313 I CA 1.226 62.457 61.300 -0.115 0.000 1.357 313 I CB -0.071 37.828 38.000 -0.168 0.000 1.051 313 I HN -0.097 nan 8.210 nan 0.000 0.409 314 K N 0.125 120.456 120.400 -0.116 0.000 2.103 314 K HA -0.285 4.035 4.320 0.000 0.000 0.207 314 K C 2.118 178.675 176.600 -0.072 0.000 1.048 314 K CA 1.595 57.830 56.287 -0.086 0.000 0.930 314 K CB -0.238 32.198 32.500 -0.105 0.000 0.716 314 K HN 0.364 nan 8.250 nan 0.000 0.444 315 Q N 0.886 120.630 119.800 -0.094 0.000 2.224 315 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 315 Q C 1.886 177.864 176.000 -0.037 0.000 0.970 315 Q CA 1.072 56.827 55.803 -0.079 0.000 0.865 315 Q CB 0.216 28.888 28.738 -0.110 0.000 0.922 315 Q HN 0.206 nan 8.270 nan 0.000 0.445 316 R N -0.179 120.302 120.500 -0.032 0.000 2.075 316 R HA -0.017 4.324 4.340 0.000 0.000 0.226 316 R C 2.253 178.550 176.300 -0.006 0.000 1.114 316 R CA 1.062 57.155 56.100 -0.012 0.000 0.972 316 R CB 0.036 30.331 30.300 -0.008 0.000 0.869 316 R HN 0.150 nan 8.270 nan 0.000 0.437 317 K N 0.521 120.915 120.400 -0.010 0.000 2.026 317 K HA -0.086 4.234 4.320 0.000 0.000 0.208 317 K C 2.153 178.756 176.600 0.005 0.000 1.048 317 K CA 1.345 57.632 56.287 -0.001 0.000 0.929 317 K CB -0.193 32.306 32.500 -0.002 0.000 0.713 317 K HN 0.108 nan 8.250 nan 0.000 0.439 318 A N 1.617 124.439 122.820 0.004 0.000 1.948 318 A HA -0.203 4.117 4.320 0.000 0.000 0.220 318 A C 2.323 179.919 177.584 0.021 0.000 1.177 318 A CA 2.066 54.112 52.037 0.016 0.000 0.636 318 A CB -0.689 18.319 19.000 0.014 0.000 0.815 318 A HN 0.386 nan 8.150 nan 0.000 0.449 319 A N -1.295 121.535 122.820 0.016 0.000 2.131 319 A HA 0.127 4.447 4.320 0.000 0.000 0.220 319 A C 1.958 179.553 177.584 0.018 0.000 1.158 319 A CA 1.945 53.994 52.037 0.020 0.000 0.665 319 A CB -0.341 18.668 19.000 0.016 0.000 0.795 319 A HN 0.452 nan 8.150 nan 0.000 0.460 320 V N -1.686 118.237 119.914 0.015 0.000 2.950 320 V HA 0.008 4.128 4.120 0.000 0.000 0.231 320 V C 1.891 177.993 176.094 0.013 0.000 1.205 320 V CA 0.887 63.195 62.300 0.013 0.000 1.239 320 V CB -0.439 31.390 31.823 0.011 0.000 1.050 320 V HN 0.489 nan 8.190 nan 0.000 0.498 321 E N 0.607 120.814 120.200 0.013 0.000 2.427 321 E HA 0.324 4.674 4.350 0.000 0.000 0.196 321 E C 1.015 177.623 176.600 0.015 0.000 1.028 321 E CA 0.694 57.101 56.400 0.012 0.000 0.864 321 E CB 0.226 29.932 29.700 0.011 0.000 0.813 321 E HN 0.615 nan 8.360 nan 0.000 0.514 322 G N 1.113 109.926 108.800 0.021 0.000 2.710 322 G HA2 -0.222 3.738 3.960 0.000 0.000 0.668 322 G HA3 -0.222 3.738 3.960 0.000 0.000 0.668 322 G C -0.657 174.266 174.900 0.038 0.000 1.320 322 G CA -0.739 44.378 45.100 0.029 0.000 0.860 322 G HN 0.100 nan 8.290 nan 0.000 0.538 323 I N 1.223 121.823 120.570 0.052 0.000 2.404 323 I HA 0.348 4.518 4.170 0.000 0.000 0.293 323 I C 0.728 176.882 176.117 0.062 0.000 0.992 323 I CA -0.777 60.570 61.300 0.078 0.000 1.149 323 I CB 1.717 39.780 38.000 0.104 0.000 1.315 323 I HN 0.729 nan 8.210 nan 0.000 0.446 324 E N 7.120 127.357 120.200 0.062 0.000 2.360 324 E HA 0.461 4.811 4.350 0.000 0.000 0.269 324 E C -0.756 175.806 176.600 -0.063 0.000 1.022 324 E CA -0.383 56.007 56.400 -0.018 0.000 0.887 324 E CB 2.087 31.754 29.700 -0.054 0.000 0.990 324 E HN 0.542 nan 8.360 nan 0.000 0.426 325 I N 2.711 123.248 120.570 -0.055 0.000 2.619 325 I HA 0.218 4.388 4.170 0.000 0.000 0.292 325 I C -0.875 175.229 176.117 -0.022 0.000 1.100 325 I CA -1.342 59.944 61.300 -0.024 0.000 1.043 325 I CB 1.980 40.022 38.000 0.070 0.000 1.239 325 I HN 0.430 nan 8.210 nan 0.000 0.420 326 V N 7.352 127.256 119.914 -0.017 0.000 2.673 326 V HA -0.066 4.054 4.120 0.000 0.000 0.303 326 V C 0.745 176.875 176.094 0.061 0.000 1.046 326 V CA 0.587 62.890 62.300 0.005 0.000 1.126 326 V CB 0.873 32.702 31.823 0.009 0.000 0.934 326 V HN 0.855 nan 8.190 nan 0.000 0.487 327 D N 2.267 122.695 120.400 0.047 0.000 2.133 327 D HA -0.223 4.417 4.640 0.000 0.000 0.192 327 D C 1.870 178.251 176.300 0.134 0.000 1.001 327 D CA 1.788 55.837 54.000 0.080 0.000 0.844 327 D CB -0.109 40.719 40.800 0.047 0.000 0.944 327 D HN 0.770 nan 8.370 nan 0.000 0.447 328 D N 0.084 120.546 120.400 0.104 0.000 2.178 328 D HA -0.109 4.532 4.640 0.000 0.000 0.201 328 D C 2.044 178.441 176.300 0.161 0.000 0.980 328 D CA 0.582 54.651 54.000 0.115 0.000 0.842 328 D CB 0.014 40.860 40.800 0.076 0.000 0.948 328 D HN 0.263 nan 8.370 nan 0.000 0.472 329 I N -0.232 120.437 120.570 0.164 0.000 2.286 329 I HA -0.249 3.921 4.170 0.000 0.000 0.245 329 I C 2.362 178.620 176.117 0.234 0.000 1.104 329 I CA 0.629 62.055 61.300 0.210 0.000 1.397 329 I CB -0.472 37.629 38.000 0.168 0.000 1.072 329 I HN 0.018 nan 8.210 nan 0.000 0.417 330 Y N 2.157 122.512 120.300 0.091 0.000 2.165 330 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 330 Y C 2.656 178.589 175.900 0.055 0.000 1.155 330 Y CA 1.721 59.858 58.100 0.061 0.000 1.164 330 Y CB -0.295 38.188 38.460 0.039 0.000 0.978 330 Y HN 0.202 nan 8.280 nan 0.000 0.513 331 Q N -1.503 118.379 119.800 0.136 0.000 2.170 331 Q HA -0.254 4.086 4.340 0.000 0.000 0.203 331 Q C 1.973 177.978 176.000 0.008 0.000 0.976 331 Q CA 1.837 57.673 55.803 0.055 0.000 0.858 331 Q CB -0.633 28.180 28.738 0.126 0.000 0.907 331 Q HN 0.693 nan 8.270 nan 0.000 0.433 332 Y N 1.555 121.838 120.300 -0.029 0.000 2.133 332 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 332 Y C 1.848 177.711 175.900 -0.062 0.000 1.134 332 Y CA 1.179 59.269 58.100 -0.017 0.000 1.133 332 Y CB -0.492 37.987 38.460 0.031 0.000 0.987 332 Y HN -0.046 nan 8.280 nan 0.000 0.502 333 L N 0.871 121.827 121.223 -0.446 0.000 2.081 333 L HA -0.213 4.127 4.340 0.000 0.000 0.212 333 L C 2.329 178.930 176.870 -0.448 0.000 1.080 333 L CA 1.880 56.403 54.840 -0.529 0.000 0.754 333 L CB -0.726 41.160 42.059 -0.288 0.000 0.893 333 L HN 0.499 nan 8.230 nan 0.000 0.433 334 I N -3.071 117.229 120.570 -0.449 0.000 3.812 334 I HA 0.127 4.297 4.170 0.000 0.000 0.320 334 I C 1.198 177.183 176.117 -0.220 0.000 1.276 334 I CA -0.281 60.807 61.300 -0.354 0.000 1.164 334 I CB -0.224 37.530 38.000 -0.410 0.000 1.009 334 I HN 0.138 nan 8.210 nan 0.000 0.431 335 S N 0.625 116.198 115.700 -0.212 0.000 2.707 335 S HA 0.273 4.743 4.470 0.000 0.000 0.276 335 S C 0.519 175.043 174.600 -0.126 0.000 1.179 335 S CA -0.464 57.664 58.200 -0.119 0.000 0.992 335 S CB 1.401 64.574 63.200 -0.045 0.000 1.030 335 S HN 0.301 nan 8.310 nan 0.000 0.554 336 D N 0.293 120.651 120.400 -0.071 0.000 2.354 336 D HA 0.221 4.861 4.640 0.000 0.000 0.209 336 D C 0.882 177.154 176.300 -0.046 0.000 1.015 336 D CA 0.320 54.283 54.000 -0.062 0.000 0.867 336 D CB -0.284 40.491 40.800 -0.042 0.000 0.933 336 D HN 0.678 nan 8.370 nan 0.000 0.520 337 A N 0.919 123.728 122.820 -0.018 0.000 2.445 337 A HA 0.222 4.542 4.320 0.000 0.000 0.242 337 A C 1.308 178.946 177.584 0.090 0.000 1.075 337 A CA -0.271 51.777 52.037 0.019 0.000 0.777 337 A CB 0.510 19.549 19.000 0.064 0.000 1.013 337 A HN 0.107 nan 8.150 nan 0.000 0.493 338 L N 0.252 121.507 121.223 0.053 0.000 2.162 338 L HA 0.134 4.474 4.340 0.000 0.000 0.205 338 L C 0.109 177.239 176.870 0.433 0.000 1.086 338 L CA 0.934 55.888 54.840 0.190 0.000 0.778 338 L CB -0.312 41.822 42.059 0.125 0.000 0.928 338 L HN 0.906 nan 8.230 nan 0.000 0.446 339 Y N -4.989 115.446 120.300 0.224 0.000 2.638 339 Y HA 0.327 4.877 4.550 0.000 0.000 0.334 339 Y C -0.088 175.872 175.900 0.101 0.000 1.182 339 Y CA -1.345 56.840 58.100 0.141 0.000 1.102 339 Y CB -0.029 38.507 38.460 0.126 0.000 1.343 339 Y HN -0.260 nan 8.280 nan 0.000 0.463 340 N N 0.743 119.558 118.700 0.191 0.000 2.272 340 N HA 0.017 4.757 4.740 0.000 0.000 0.195 340 N C 0.198 175.792 175.510 0.140 0.000 1.048 340 N CA 1.691 54.794 53.050 0.089 0.000 0.912 340 N CB -0.212 38.305 38.487 0.049 0.000 1.096 340 N HN 0.799 nan 8.380 nan 0.000 0.471 341 T N -0.881 113.747 114.554 0.125 0.000 2.779 341 T HA 0.352 4.702 4.350 0.000 0.000 0.280 341 T C 0.070 174.829 174.700 0.099 0.000 0.987 341 T CA -0.753 61.401 62.100 0.090 0.000 0.966 341 T CB 1.573 70.425 68.868 -0.028 0.000 0.933 341 T HN 0.149 nan 8.240 nan 0.000 0.442 342 S N 3.218 119.014 115.700 0.161 0.000 2.561 342 S HA -0.034 4.436 4.470 0.000 0.000 0.294 342 S C 0.476 175.064 174.600 -0.019 0.000 1.294 342 S CA -0.117 58.124 58.200 0.067 0.000 1.055 342 S CB -0.215 63.031 63.200 0.077 0.000 0.819 342 S HN 0.712 nan 8.310 nan 0.000 0.503 343 Y N 2.748 123.016 120.300 -0.054 0.000 2.578 343 Y HA 0.183 4.733 4.550 0.000 0.000 0.297 343 Y C 1.366 177.231 175.900 -0.058 0.000 1.176 343 Y CA 1.006 59.070 58.100 -0.061 0.000 1.315 343 Y CB -0.569 38.001 38.460 0.182 0.000 1.031 343 Y HN 0.946 nan 8.280 nan 0.000 0.524 344 E N 0.000 120.264 120.200 0.107 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 56.460 56.400 0.100 0.000 0.976 344 E CB 0.000 29.711 29.700 0.019 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440