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 2oho_1_A DATA FIRST_RESID -8 DATA SEQUENCE GLVPRGSHMM DTRPIGFLDS GVGGLTVVCE LIRQLPHEKI VYIGDSARAP DATA SEQUENCE YGPRPKKQIK EYTWELVNFL LTQNVKMIVF ACNTATAVAW EEVKAALDIP DATA SEQUENCE VLGVVLPGAS AAIKSTTKGQ VGVIGTPMTV ASDIYRKKIQ LLAPSIQVRS DATA SEQUENCE LACPKFVPIV EXXXXXSSIA KKIVYDSLAP LVGKIDTLVL GCTHYPLLRP DATA SEQUENCE IIQNVMGPSV KLIDSGAECV RDISVLLNYF DINGNYHQKA VEHRFFTTAN DATA SEQUENCE PEIFQEIASI WLKQKINVEH VTL 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -8 G C 0.000 174.883 174.900 -0.028 0.000 0.946 -8 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 -7 L N 3.326 124.531 121.223 -0.030 0.000 2.360 -7 L HA 0.386 4.726 4.340 -0.000 0.000 0.276 -7 L C 0.457 177.281 176.870 -0.077 0.000 1.121 -7 L CA -0.222 54.587 54.840 -0.052 0.000 0.845 -7 L CB 1.218 43.262 42.059 -0.026 0.000 1.143 -7 L HN 0.237 nan 8.230 nan 0.000 0.452 -6 V N 7.886 127.707 119.914 -0.154 0.000 2.529 -6 V HA 0.054 4.174 4.120 -0.000 0.000 0.292 -6 V C -1.819 174.234 176.094 -0.069 0.000 1.028 -6 V CA -0.993 61.217 62.300 -0.151 0.000 1.074 -6 V CB 0.480 32.111 31.823 -0.320 0.000 0.958 -6 V HN 0.746 nan 8.190 nan 0.000 0.481 -5 P HA 0.068 nan 4.420 nan 0.000 0.262 -5 P C 0.375 177.672 177.300 -0.005 0.000 1.182 -5 P CA 0.062 63.154 63.100 -0.014 0.000 0.761 -5 P CB 0.193 31.889 31.700 -0.006 0.000 0.795 -4 R N 0.035 120.535 120.500 0.000 0.000 3.863 -4 R HA -0.156 4.184 4.340 -0.000 0.000 0.313 -4 R C 0.686 176.999 176.300 0.022 0.000 1.202 -4 R CA 1.297 57.403 56.100 0.009 0.000 0.852 -4 R CB -2.665 27.639 30.300 0.007 0.000 1.292 -4 R HN 0.737 nan 8.270 nan 0.000 0.519 -3 G N -1.521 107.290 108.800 0.019 0.000 3.108 -3 G HA2 0.504 4.463 3.960 -0.000 0.000 0.268 -3 G HA3 0.504 4.463 3.960 -0.000 0.000 0.268 -3 G C 0.520 175.460 174.900 0.066 0.000 1.361 -3 G CA 0.122 45.254 45.100 0.052 0.000 1.047 -3 G HN 0.114 nan 8.290 nan 0.000 0.540 -2 S N -1.414 114.381 115.700 0.158 0.000 2.549 -2 S HA 0.208 4.678 4.470 -0.000 0.000 0.225 -2 S C 0.533 175.246 174.600 0.190 0.000 1.039 -2 S CA -0.012 58.276 58.200 0.147 0.000 0.942 -2 S CB -0.201 63.074 63.200 0.125 0.000 0.881 -2 S HN 0.873 nan 8.310 nan 0.000 0.503 -1 H N 0.573 119.656 119.070 0.021 0.000 2.595 -1 H HA 0.683 5.238 4.556 -0.000 0.000 0.346 -1 H C -0.567 174.777 175.328 0.025 0.000 1.181 -1 H CA -1.432 54.629 56.048 0.021 0.000 1.242 -1 H CB 0.397 30.172 29.762 0.022 0.000 1.652 -1 H HN 0.037 nan 8.280 nan 0.000 0.548 0 M N 2.178 121.815 119.600 0.061 0.000 2.264 0 M HA 0.388 4.868 4.480 -0.000 0.000 0.352 0 M C -0.195 176.117 176.300 0.021 0.000 1.173 0 M CA -0.219 55.083 55.300 0.003 0.000 1.075 0 M CB 1.241 33.859 32.600 0.029 0.000 1.621 0 M HN 0.611 nan 8.290 nan 0.000 0.457 1 M N 0.999 120.596 119.600 -0.005 0.000 2.530 1 M HA 0.322 4.802 4.480 -0.000 0.000 0.307 1 M C -0.367 175.958 176.300 0.040 0.000 1.161 1 M CA -0.844 54.477 55.300 0.034 0.000 0.903 1 M CB 2.300 34.912 32.600 0.020 0.000 1.711 1 M HN 0.559 nan 8.290 nan 0.000 0.451 2 D N 1.157 121.594 120.400 0.061 0.000 2.488 2 D HA -0.022 4.618 4.640 -0.000 0.000 0.238 2 D C 0.284 176.618 176.300 0.057 0.000 1.138 2 D CA 0.986 55.021 54.000 0.058 0.000 0.873 2 D CB 1.241 42.084 40.800 0.071 0.000 1.183 2 D HN 0.711 nan 8.370 nan 0.000 0.458 3 T N 3.167 117.746 114.554 0.043 0.000 3.040 3 T HA 0.109 4.459 4.350 -0.000 0.000 0.266 3 T C 0.821 175.544 174.700 0.038 0.000 1.005 3 T CA -0.205 61.919 62.100 0.039 0.000 0.906 3 T CB 0.257 69.140 68.868 0.024 0.000 1.082 3 T HN 0.305 nan 8.240 nan 0.000 0.531 4 R N 2.469 122.991 120.500 0.038 0.000 2.784 4 R HA 0.297 4.637 4.340 -0.000 0.000 0.266 4 R C -2.374 173.954 176.300 0.047 0.000 1.044 4 R CA -1.109 55.011 56.100 0.033 0.000 1.151 4 R CB 0.114 30.429 30.300 0.025 0.000 1.037 4 R HN 0.319 nan 8.270 nan 0.000 0.478 5 P HA 0.282 nan 4.420 nan 0.000 0.285 5 P C -0.672 176.677 177.300 0.081 0.000 1.285 5 P CA -0.499 62.649 63.100 0.080 0.000 0.854 5 P CB 1.027 32.781 31.700 0.090 0.000 1.180 6 I N 0.328 120.975 120.570 0.127 0.000 2.353 6 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 6 I C 1.130 177.334 176.117 0.145 0.000 0.992 6 I CA -0.363 60.992 61.300 0.093 0.000 1.268 6 I CB 1.230 39.305 38.000 0.124 0.000 1.387 6 I HN 0.357 nan 8.210 nan 0.000 0.478 7 G N 5.544 114.340 108.800 -0.008 0.000 2.389 7 G HA2 0.645 4.605 3.960 -0.000 0.000 0.317 7 G HA3 0.645 4.605 3.960 -0.000 0.000 0.317 7 G C -1.184 173.634 174.900 -0.137 0.000 1.137 7 G CA -0.202 44.926 45.100 0.046 0.000 0.870 7 G HN 0.345 nan 8.290 nan 0.000 0.496 8 F N 0.743 120.656 119.950 -0.062 0.000 2.547 8 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 8 F C -0.181 175.386 175.800 -0.388 0.000 1.121 8 F CA -0.958 56.940 58.000 -0.169 0.000 0.911 8 F CB 2.324 41.273 39.000 -0.086 0.000 1.179 8 F HN 0.459 nan 8.300 nan 0.000 0.443 9 L N 0.794 121.859 121.223 -0.264 0.000 2.362 9 L HA 0.977 5.317 4.340 -0.000 0.000 0.271 9 L C -1.204 175.449 176.870 -0.361 0.000 1.002 9 L CA -0.506 54.112 54.840 -0.370 0.000 0.818 9 L CB 1.860 43.666 42.059 -0.421 0.000 1.298 9 L HN 0.469 nan 8.230 nan 0.000 0.420 10 D N 0.000 120.198 120.400 -0.338 0.000 2.622 10 D HA 0.373 5.013 4.640 -0.000 0.000 0.255 10 D C -0.124 176.036 176.300 -0.234 0.000 1.246 10 D CA 0.201 54.068 54.000 -0.222 0.000 0.795 10 D CB 2.253 43.019 40.800 -0.058 0.000 1.369 10 D HN 0.682 nan 8.370 nan 0.000 0.425 11 S N -0.194 115.310 115.700 -0.327 0.000 2.634 11 S HA 0.582 5.052 4.470 -0.000 0.000 0.221 11 S C 0.839 175.379 174.600 -0.099 0.000 0.952 11 S CA 0.471 58.412 58.200 -0.431 0.000 0.930 11 S CB 0.307 62.957 63.200 -0.917 0.000 0.780 11 S HN 0.621 nan 8.310 nan 0.000 0.498 12 G N 0.089 108.920 108.800 0.051 0.000 2.588 12 G HA2 0.393 4.353 3.960 -0.000 0.000 0.281 12 G HA3 0.393 4.353 3.960 -0.000 0.000 0.281 12 G C -0.271 174.810 174.900 0.303 0.000 1.223 12 G CA 0.085 45.289 45.100 0.173 0.000 0.871 12 G HN 0.256 nan 8.290 nan 0.000 0.492 13 V N 1.160 121.174 119.914 0.167 0.000 3.590 13 V HA 0.295 4.415 4.120 -0.000 0.000 0.265 13 V C 2.375 178.475 176.094 0.009 0.000 1.239 13 V CA 2.153 64.408 62.300 -0.074 0.000 1.117 13 V CB -0.082 31.486 31.823 -0.424 0.000 0.818 13 V HN 1.039 nan 8.190 nan 0.000 0.451 14 G N 0.524 109.378 108.800 0.089 0.000 2.442 14 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 14 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 14 G C 1.557 176.482 174.900 0.042 0.000 1.141 14 G CA 0.839 45.877 45.100 -0.103 0.000 0.763 14 G HN 0.650 nan 8.290 nan 0.000 0.554 15 G N 0.803 109.730 108.800 0.211 0.000 2.479 15 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 15 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 15 G C 1.686 176.742 174.900 0.260 0.000 1.115 15 G CA 0.568 45.855 45.100 0.312 0.000 0.757 15 G HN 0.455 nan 8.290 nan 0.000 0.560 16 L N 1.276 122.548 121.223 0.081 0.000 2.261 16 L HA -0.126 4.214 4.340 -0.000 0.000 0.216 16 L C 3.231 180.099 176.870 -0.005 0.000 1.114 16 L CA 1.620 56.407 54.840 -0.088 0.000 0.777 16 L CB -0.711 41.244 42.059 -0.173 0.000 0.910 16 L HN 0.460 nan 8.230 nan 0.000 0.440 17 T N -4.272 110.254 114.554 -0.047 0.000 2.951 17 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 17 T C 1.702 176.349 174.700 -0.089 0.000 1.073 17 T CA 0.776 62.768 62.100 -0.180 0.000 1.134 17 T CB -0.342 68.306 68.868 -0.367 0.000 0.884 17 T HN 0.117 nan 8.240 nan 0.000 0.479 18 V N 1.167 121.074 119.914 -0.011 0.000 2.591 18 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 18 V C 2.868 178.960 176.094 -0.003 0.000 1.053 18 V CA 0.838 63.176 62.300 0.063 0.000 1.068 18 V CB -0.520 31.428 31.823 0.208 0.000 0.689 18 V HN 0.370 nan 8.190 nan 0.000 0.462 19 V N -0.792 119.027 119.914 -0.159 0.000 2.343 19 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 19 V C 2.544 178.537 176.094 -0.169 0.000 1.051 19 V CA 2.224 64.314 62.300 -0.350 0.000 1.036 19 V CB -0.687 30.917 31.823 -0.366 0.000 0.654 19 V HN 0.638 nan 8.190 nan 0.000 0.451 20 C N -0.250 118.988 119.300 -0.103 0.000 2.429 20 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 20 C C 2.807 177.769 174.990 -0.047 0.000 1.262 20 C CA 1.259 60.235 59.018 -0.069 0.000 1.733 20 C CB -0.799 26.899 27.740 -0.069 0.000 2.010 20 C HN 0.636 nan 8.230 nan 0.000 0.483 21 E N 0.861 121.040 120.200 -0.035 0.000 2.110 21 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 21 E C 1.878 178.492 176.600 0.023 0.000 0.988 21 E CA 0.866 57.264 56.400 -0.003 0.000 0.804 21 E CB -0.442 29.265 29.700 0.012 0.000 0.745 21 E HN 0.514 nan 8.360 nan 0.000 0.458 22 L N 0.137 121.377 121.223 0.028 0.000 1.994 22 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 22 L C 2.187 179.068 176.870 0.018 0.000 1.071 22 L CA 1.612 56.484 54.840 0.055 0.000 0.745 22 L CB -0.423 41.690 42.059 0.090 0.000 0.892 22 L HN 0.230 nan 8.230 nan 0.000 0.431 23 I N -0.671 119.889 120.570 -0.017 0.000 2.208 23 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 23 I C 2.581 178.713 176.117 0.025 0.000 1.097 23 I CA 1.368 62.670 61.300 0.003 0.000 1.363 23 I CB -0.341 37.651 38.000 -0.014 0.000 1.051 23 I HN 0.276 nan 8.210 nan 0.000 0.413 24 R N 0.087 120.598 120.500 0.019 0.000 2.090 24 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 24 R C 2.231 178.560 176.300 0.049 0.000 1.110 24 R CA 0.932 57.049 56.100 0.029 0.000 0.973 24 R CB -0.205 30.105 30.300 0.017 0.000 0.869 24 R HN 0.418 nan 8.270 nan 0.000 0.440 25 Q N 0.194 120.027 119.800 0.056 0.000 2.204 25 Q HA 0.125 4.465 4.340 -0.000 0.000 0.198 25 Q C 0.700 176.771 176.000 0.118 0.000 0.946 25 Q CA 0.854 56.709 55.803 0.086 0.000 0.859 25 Q CB 0.509 29.295 28.738 0.081 0.000 0.946 25 Q HN 0.279 nan 8.270 nan 0.000 0.474 26 L N 1.668 122.930 121.223 0.065 0.000 2.495 26 L HA 0.287 4.627 4.340 -0.000 0.000 0.248 26 L C -1.977 174.831 176.870 -0.103 0.000 1.229 26 L CA -1.345 53.484 54.840 -0.018 0.000 0.942 26 L CB 1.552 43.538 42.059 -0.123 0.000 1.242 26 L HN -0.118 nan 8.230 nan 0.000 0.484 27 P HA -0.170 nan 4.420 nan 0.000 0.221 27 P C 1.137 178.462 177.300 0.041 0.000 1.145 27 P CA 1.209 64.333 63.100 0.040 0.000 0.795 27 P CB -0.072 31.649 31.700 0.036 0.000 0.775 28 H N -2.429 116.625 119.070 -0.026 0.000 2.539 28 H HA 0.208 4.763 4.556 -0.000 0.000 0.267 28 H C -0.001 175.355 175.328 0.047 0.000 0.982 28 H CA 0.263 56.300 56.048 -0.020 0.000 1.146 28 H CB -0.094 29.622 29.762 -0.076 0.000 1.382 28 H HN 0.082 nan 8.280 nan 0.000 0.577 29 E N 2.117 122.176 120.200 -0.235 0.000 2.156 29 E HA 0.272 4.622 4.350 -0.000 0.000 0.279 29 E C -0.173 176.499 176.600 0.121 0.000 0.965 29 E CA -0.567 55.786 56.400 -0.078 0.000 0.789 29 E CB 2.358 31.979 29.700 -0.132 0.000 1.098 29 E HN 0.299 nan 8.360 nan 0.000 0.397 30 K N 2.177 122.648 120.400 0.119 0.000 2.258 30 K HA 0.362 4.682 4.320 -0.000 0.000 0.264 30 K C 0.146 176.905 176.600 0.265 0.000 1.007 30 K CA -0.094 56.303 56.287 0.183 0.000 0.941 30 K CB 0.710 33.255 32.500 0.077 0.000 0.966 30 K HN 0.385 nan 8.250 nan 0.000 0.480 31 I N 1.529 122.330 120.570 0.385 0.000 2.608 31 I HA 0.275 4.445 4.170 -0.000 0.000 0.295 31 I C -0.959 175.199 176.117 0.069 0.000 1.049 31 I CA -1.081 60.317 61.300 0.163 0.000 1.063 31 I CB 2.225 40.107 38.000 -0.196 0.000 1.248 31 I HN 0.150 nan 8.210 nan 0.000 0.424 32 V N 5.744 125.751 119.914 0.156 0.000 2.482 32 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 32 V C -1.337 174.930 176.094 0.288 0.000 1.026 32 V CA -0.684 61.729 62.300 0.188 0.000 0.856 32 V CB 1.614 33.554 31.823 0.196 0.000 1.001 32 V HN 0.525 nan 8.190 nan 0.000 0.424 33 Y N 5.578 125.940 120.300 0.102 0.000 2.364 33 Y HA 0.773 5.323 4.550 -0.000 0.000 0.340 33 Y C -0.694 175.405 175.900 0.332 0.000 0.975 33 Y CA -0.857 57.362 58.100 0.199 0.000 1.089 33 Y CB 1.825 40.348 38.460 0.105 0.000 1.192 33 Y HN 0.639 nan 8.280 nan 0.000 0.454 34 I N 5.801 126.412 120.570 0.068 0.000 2.410 34 I HA 0.625 4.795 4.170 -0.000 0.000 0.286 34 I C -0.574 175.486 176.117 -0.096 0.000 1.009 34 I CA -0.213 61.134 61.300 0.080 0.000 1.111 34 I CB 1.295 39.295 38.000 0.000 0.000 1.262 34 I HN 0.723 nan 8.210 nan 0.000 0.443 35 G N 4.523 113.383 108.800 0.100 0.000 2.384 35 G HA2 0.274 4.233 3.960 -0.000 0.000 0.316 35 G HA3 0.274 4.233 3.960 -0.000 0.000 0.316 35 G C -0.551 174.342 174.900 -0.010 0.000 1.160 35 G CA -0.384 44.813 45.100 0.162 0.000 0.936 35 G HN 0.616 nan 8.290 nan 0.000 0.455 36 D N 2.016 122.385 120.400 -0.052 0.000 3.060 36 D HA 0.060 4.700 4.640 -0.000 0.000 0.245 36 D C 2.135 178.430 176.300 -0.008 0.000 1.274 36 D CA 0.178 54.148 54.000 -0.051 0.000 0.864 36 D CB 0.128 40.938 40.800 0.016 0.000 1.073 36 D HN 0.298 nan 8.370 nan 0.000 0.473 37 S N -0.650 115.053 115.700 0.005 0.000 2.440 37 S HA -0.242 4.227 4.470 -0.000 0.000 0.238 37 S C 2.133 176.749 174.600 0.028 0.000 1.010 37 S CA 0.785 59.008 58.200 0.038 0.000 0.972 37 S CB -0.253 62.989 63.200 0.070 0.000 0.774 37 S HN 0.304 nan 8.310 nan 0.000 0.501 38 A N 1.724 124.535 122.820 -0.015 0.000 2.076 38 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 38 A C 2.169 179.742 177.584 -0.019 0.000 1.160 38 A CA 1.074 53.099 52.037 -0.021 0.000 0.653 38 A CB -0.327 18.639 19.000 -0.057 0.000 0.801 38 A HN 0.602 nan 8.150 nan 0.000 0.455 39 R N -1.308 119.196 120.500 0.007 0.000 2.596 39 R HA 0.395 4.735 4.340 -0.000 0.000 0.369 39 R C 0.091 176.523 176.300 0.221 0.000 1.042 39 R CA 0.279 56.384 56.100 0.008 0.000 1.120 39 R CB 0.657 30.770 30.300 -0.311 0.000 1.353 39 R HN 0.375 nan 8.270 nan 0.000 0.564 40 A N 2.509 125.449 122.820 0.200 0.000 2.322 40 A HA 0.471 4.791 4.320 -0.000 0.000 0.269 40 A C -1.982 175.702 177.584 0.166 0.000 1.094 40 A CA -1.115 51.056 52.037 0.224 0.000 0.807 40 A CB 0.023 19.091 19.000 0.112 0.000 1.047 40 A HN 0.017 nan 8.150 nan 0.000 0.487 41 P HA 0.251 nan 4.420 nan 0.000 0.288 41 P C -0.364 177.131 177.300 0.325 0.000 1.267 41 P CA -0.230 62.994 63.100 0.207 0.000 0.815 41 P CB 0.694 32.477 31.700 0.138 0.000 0.989 42 Y N 1.859 122.222 120.300 0.105 0.000 2.220 42 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 42 Y C 2.706 178.659 175.900 0.089 0.000 1.129 42 Y CA 1.642 59.816 58.100 0.125 0.000 1.161 42 Y CB -1.506 37.028 38.460 0.122 0.000 0.997 42 Y HN 0.566 nan 8.280 nan 0.000 0.522 43 G N 1.398 110.346 108.800 0.247 0.000 2.830 43 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.230 43 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.230 43 G C -0.357 174.604 174.900 0.102 0.000 1.172 43 G CA 1.560 46.749 45.100 0.147 0.000 0.764 43 G HN 0.376 nan 8.290 nan 0.000 0.640 44 P HA 0.109 nan 4.420 nan 0.000 0.249 44 P C 0.617 177.944 177.300 0.045 0.000 1.229 44 P CA 0.051 63.187 63.100 0.061 0.000 0.788 44 P CB 0.227 31.962 31.700 0.059 0.000 1.072 45 R N 1.018 121.545 120.500 0.045 0.000 2.582 45 R HA 0.342 4.682 4.340 -0.000 0.000 0.271 45 R C -2.128 174.152 176.300 -0.033 0.000 1.078 45 R CA -1.758 54.343 56.100 0.002 0.000 1.127 45 R CB -0.462 29.828 30.300 -0.016 0.000 1.038 45 R HN 0.038 nan 8.270 nan 0.000 0.500 46 P HA 0.005 nan 4.420 nan 0.000 0.268 46 P C -0.147 177.099 177.300 -0.089 0.000 1.205 46 P CA -0.000 63.065 63.100 -0.057 0.000 0.771 46 P CB 0.611 32.277 31.700 -0.057 0.000 0.858 47 K N 2.253 122.621 120.400 -0.053 0.000 2.077 47 K HA -0.280 4.040 4.320 -0.000 0.000 0.213 47 K C 1.849 178.402 176.600 -0.078 0.000 1.051 47 K CA 1.906 58.165 56.287 -0.046 0.000 0.929 47 K CB -0.237 32.255 32.500 -0.014 0.000 0.715 47 K HN 0.447 nan 8.250 nan 0.000 0.451 48 K N 1.156 121.509 120.400 -0.078 0.000 2.034 48 K HA -0.297 4.023 4.320 -0.000 0.000 0.214 48 K C 2.239 178.730 176.600 -0.182 0.000 1.051 48 K CA 2.013 58.247 56.287 -0.088 0.000 0.931 48 K CB -0.002 32.455 32.500 -0.071 0.000 0.715 48 K HN 0.032 nan 8.250 nan 0.000 0.446 49 Q N 0.576 120.195 119.800 -0.301 0.000 2.079 49 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 49 Q C 2.032 177.477 176.000 -0.925 0.000 0.974 49 Q CA 1.625 57.031 55.803 -0.662 0.000 0.840 49 Q CB -0.089 28.230 28.738 -0.699 0.000 0.898 49 Q HN 0.412 nan 8.270 nan 0.000 0.430 50 I N 0.330 120.564 120.570 -0.560 0.000 2.208 50 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 50 I C 1.963 177.974 176.117 -0.177 0.000 1.097 50 I CA 1.282 62.335 61.300 -0.411 0.000 1.363 50 I CB -0.275 37.627 38.000 -0.163 0.000 1.051 50 I HN 0.182 nan 8.210 nan 0.000 0.413 51 K N 0.496 120.849 120.400 -0.079 0.000 2.057 51 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 51 K C 2.080 178.798 176.600 0.198 0.000 1.049 51 K CA 1.622 57.965 56.287 0.092 0.000 0.931 51 K CB -0.238 32.351 32.500 0.147 0.000 0.714 51 K HN 0.360 nan 8.250 nan 0.000 0.440 52 E N 0.221 120.450 120.200 0.049 0.000 2.077 52 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 52 E C 1.707 178.444 176.600 0.228 0.000 0.989 52 E CA 1.243 57.709 56.400 0.111 0.000 0.800 52 E CB 0.006 29.688 29.700 -0.031 0.000 0.746 52 E HN 0.280 nan 8.360 nan 0.000 0.452 53 Y N 0.936 121.249 120.300 0.022 0.000 2.220 53 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 53 Y C 2.672 178.625 175.900 0.088 0.000 1.129 53 Y CA 1.400 59.502 58.100 0.003 0.000 1.161 53 Y CB -1.093 37.247 38.460 -0.200 0.000 0.997 53 Y HN 0.074 nan 8.280 nan 0.000 0.522 54 T N -0.774 113.923 114.554 0.238 0.000 2.720 54 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 54 T C 1.669 176.394 174.700 0.042 0.000 1.037 54 T CA 1.746 63.917 62.100 0.119 0.000 1.144 54 T CB -0.667 68.238 68.868 0.061 0.000 0.864 54 T HN 0.449 nan 8.240 nan 0.000 0.444 55 W N 1.726 123.093 121.300 0.111 0.000 2.374 55 W HA -0.039 4.621 4.660 -0.000 0.000 0.288 55 W C 2.449 179.013 176.519 0.074 0.000 1.218 55 W CA 0.530 57.925 57.345 0.084 0.000 1.245 55 W CB -0.101 29.396 29.460 0.063 0.000 1.126 55 W HN 0.393 nan 8.180 nan 0.000 0.545 56 E N 0.184 120.572 120.200 0.314 0.000 2.072 56 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 56 E C 2.100 178.802 176.600 0.170 0.000 0.985 56 E CA 1.292 57.820 56.400 0.214 0.000 0.801 56 E CB -0.675 29.124 29.700 0.165 0.000 0.750 56 E HN 0.333 nan 8.360 nan 0.000 0.452 57 L N 0.845 122.139 121.223 0.118 0.000 2.083 57 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 57 L C 2.544 179.456 176.870 0.071 0.000 1.083 57 L CA 0.748 55.620 54.840 0.053 0.000 0.752 57 L CB -0.533 41.504 42.059 -0.037 0.000 0.899 57 L HN 0.045 nan 8.230 nan 0.000 0.433 58 V N 0.286 120.225 119.914 0.042 0.000 2.295 58 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 58 V C 2.013 178.179 176.094 0.120 0.000 1.049 58 V CA 2.282 64.603 62.300 0.035 0.000 1.024 58 V CB -0.749 31.072 31.823 -0.003 0.000 0.648 58 V HN 0.492 nan 8.190 nan 0.000 0.447 59 N N -0.525 118.292 118.700 0.195 0.000 2.188 59 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 59 N C 1.683 177.248 175.510 0.092 0.000 1.018 59 N CA 1.363 54.504 53.050 0.152 0.000 0.858 59 N CB -0.264 38.323 38.487 0.168 0.000 0.989 59 N HN 0.537 nan 8.380 nan 0.000 0.426 60 F N 0.800 120.739 119.950 -0.018 0.000 2.171 60 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 60 F C 1.672 177.409 175.800 -0.105 0.000 1.090 60 F CA 0.842 58.792 58.000 -0.083 0.000 1.293 60 F CB -0.014 38.917 39.000 -0.116 0.000 1.013 60 F HN -0.037 nan 8.300 nan 0.000 0.486 61 L N 0.326 121.534 121.223 -0.025 0.000 2.056 61 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 61 L C 2.255 179.038 176.870 -0.145 0.000 1.078 61 L CA 1.519 56.300 54.840 -0.098 0.000 0.749 61 L CB -1.182 40.878 42.059 0.001 0.000 0.901 61 L HN 0.219 nan 8.230 nan 0.000 0.433 62 L N -0.895 120.279 121.223 -0.082 0.000 2.083 62 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 62 L C 2.395 179.194 176.870 -0.119 0.000 1.083 62 L CA 1.695 56.496 54.840 -0.066 0.000 0.752 62 L CB -0.951 41.105 42.059 -0.005 0.000 0.899 62 L HN 0.443 nan 8.230 nan 0.000 0.433 63 T N -3.892 110.550 114.554 -0.186 0.000 3.051 63 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 63 T C 1.569 176.107 174.700 -0.269 0.000 1.127 63 T CA 0.608 62.580 62.100 -0.213 0.000 1.107 63 T CB -0.085 68.635 68.868 -0.247 0.000 0.898 63 T HN 0.221 nan 8.240 nan 0.000 0.517 64 Q N 1.100 120.703 119.800 -0.330 0.000 2.320 64 Q HA 0.229 4.569 4.340 -0.000 0.000 0.201 64 Q C 0.564 176.487 176.000 -0.129 0.000 0.910 64 Q CA 0.050 55.691 55.803 -0.271 0.000 0.946 64 Q CB -0.345 28.191 28.738 -0.336 0.000 1.062 64 Q HN 0.687 nan 8.270 nan 0.000 0.503 65 N N 0.035 118.672 118.700 -0.106 0.000 2.754 65 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 65 N C -0.450 175.040 175.510 -0.033 0.000 1.093 65 N CA 0.697 53.713 53.050 -0.057 0.000 0.699 65 N CB -1.445 37.017 38.487 -0.042 0.000 1.016 65 N HN 0.190 nan 8.380 nan 0.000 0.552 66 V N -1.311 118.581 119.914 -0.037 0.000 2.811 66 V HA 0.243 4.363 4.120 -0.000 0.000 0.302 66 V C 1.598 177.683 176.094 -0.014 0.000 1.063 66 V CA 0.582 62.873 62.300 -0.015 0.000 1.088 66 V CB 1.535 33.348 31.823 -0.016 0.000 0.982 66 V HN 0.410 nan 8.190 nan 0.000 0.485 67 K N 3.271 123.669 120.400 -0.003 0.000 2.367 67 K HA 0.413 4.733 4.320 -0.000 0.000 0.194 67 K C 0.240 176.824 176.600 -0.026 0.000 1.027 67 K CA 0.087 56.370 56.287 -0.007 0.000 1.075 67 K CB 0.520 33.032 32.500 0.019 0.000 0.845 67 K HN 0.769 nan 8.250 nan 0.000 0.529 68 M N 0.802 120.382 119.600 -0.034 0.000 2.534 68 M HA 0.401 4.881 4.480 -0.000 0.000 0.280 68 M C -2.100 174.148 176.300 -0.087 0.000 1.217 68 M CA -0.760 54.506 55.300 -0.057 0.000 0.893 68 M CB 2.115 34.689 32.600 -0.044 0.000 1.730 68 M HN 0.011 nan 8.290 nan 0.000 0.483 69 I N 3.346 123.868 120.570 -0.081 0.000 2.466 69 I HA 0.519 4.689 4.170 -0.000 0.000 0.289 69 I C -1.141 174.922 176.117 -0.089 0.000 1.026 69 I CA -0.941 60.302 61.300 -0.096 0.000 1.078 69 I CB 2.243 40.236 38.000 -0.013 0.000 1.249 69 I HN 0.393 nan 8.210 nan 0.000 0.429 70 V N 6.643 126.388 119.914 -0.282 0.000 2.384 70 V HA 0.356 4.476 4.120 -0.000 0.000 0.287 70 V C -0.366 175.702 176.094 -0.044 0.000 1.020 70 V CA -0.564 61.604 62.300 -0.220 0.000 0.850 70 V CB 1.454 32.896 31.823 -0.635 0.000 0.987 70 V HN 0.405 nan 8.190 nan 0.000 0.436 71 F N 3.067 122.957 119.950 -0.099 0.000 2.444 71 F HA 0.450 4.977 4.527 -0.000 0.000 0.360 71 F C 1.098 176.863 175.800 -0.058 0.000 1.106 71 F CA -0.028 57.932 58.000 -0.066 0.000 1.170 71 F CB 1.489 40.459 39.000 -0.050 0.000 1.113 71 F HN 0.611 nan 8.300 nan 0.000 0.521 72 A N 2.797 125.659 122.820 0.071 0.000 2.343 72 A HA 0.100 4.420 4.320 -0.000 0.000 0.223 72 A C 0.283 177.899 177.584 0.052 0.000 1.214 72 A CA -0.082 52.013 52.037 0.096 0.000 0.900 72 A CB -0.201 18.902 19.000 0.172 0.000 0.942 72 A HN 0.681 nan 8.150 nan 0.000 0.507 73 C N 1.093 120.403 119.300 0.017 0.000 2.285 73 C HA 0.397 4.857 4.460 -0.000 0.000 0.335 73 C C 1.293 176.310 174.990 0.046 0.000 1.267 73 C CA -0.762 58.251 59.018 -0.007 0.000 1.762 73 C CB -0.709 26.959 27.740 -0.120 0.000 2.365 73 C HN 0.558 nan 8.230 nan 0.000 0.527 74 N N 2.851 121.564 118.700 0.022 0.000 2.104 74 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 74 N C 1.709 177.238 175.510 0.031 0.000 1.024 74 N CA 2.027 55.073 53.050 -0.007 0.000 0.853 74 N CB -0.270 38.213 38.487 -0.007 0.000 1.008 74 N HN 0.800 nan 8.380 nan 0.000 0.424 75 T N 0.825 115.431 114.554 0.087 0.000 2.812 75 T HA 0.046 4.395 4.350 -0.000 0.000 0.264 75 T C 2.008 176.831 174.700 0.205 0.000 1.042 75 T CA 1.138 63.322 62.100 0.140 0.000 1.140 75 T CB -0.287 68.702 68.868 0.202 0.000 0.870 75 T HN 0.319 nan 8.240 nan 0.000 0.445 76 A N 1.566 124.551 122.820 0.274 0.000 1.902 76 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 76 A C 2.536 180.372 177.584 0.419 0.000 1.181 76 A CA 2.038 54.303 52.037 0.379 0.000 0.623 76 A CB -1.263 17.927 19.000 0.318 0.000 0.818 76 A HN 0.473 nan 8.150 nan 0.000 0.443 77 T N 0.367 115.122 114.554 0.334 0.000 2.708 77 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 77 T C 2.225 176.958 174.700 0.056 0.000 1.037 77 T CA 1.604 63.770 62.100 0.109 0.000 1.146 77 T CB -0.474 68.329 68.868 -0.109 0.000 0.865 77 T HN 0.595 nan 8.240 nan 0.000 0.435 78 A N 0.750 123.594 122.820 0.039 0.000 1.933 78 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 78 A C 2.512 180.138 177.584 0.070 0.000 1.175 78 A CA 1.348 53.403 52.037 0.030 0.000 0.628 78 A CB -0.689 18.318 19.000 0.011 0.000 0.814 78 A HN 0.387 nan 8.150 nan 0.000 0.444 79 V N -1.942 118.029 119.914 0.095 0.000 2.575 79 V HA 0.190 4.309 4.120 -0.000 0.000 0.242 79 V C 2.202 178.341 176.094 0.074 0.000 1.045 79 V CA 1.566 63.914 62.300 0.081 0.000 1.065 79 V CB -0.208 31.662 31.823 0.078 0.000 0.717 79 V HN 0.559 nan 8.190 nan 0.000 0.467 80 A N -2.223 120.655 122.820 0.096 0.000 2.585 80 A HA 0.158 4.478 4.320 -0.000 0.000 0.266 80 A C 1.301 178.819 177.584 -0.110 0.000 1.178 80 A CA -0.190 51.862 52.037 0.024 0.000 0.966 80 A CB -0.428 18.581 19.000 0.016 0.000 1.170 80 A HN 0.560 nan 8.150 nan 0.000 0.558 81 W N 1.601 122.669 121.300 -0.386 0.000 2.358 81 W HA -0.167 4.493 4.660 -0.000 0.000 0.303 81 W C 1.528 177.762 176.519 -0.475 0.000 1.208 81 W CA 2.361 59.198 57.345 -0.847 0.000 1.274 81 W CB 0.009 28.941 29.460 -0.880 0.000 1.138 81 W HN 0.450 nan 8.180 nan 0.000 0.515 82 E N 0.088 119.940 120.200 -0.579 0.000 2.058 82 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 82 E C 2.048 178.361 176.600 -0.479 0.000 0.997 82 E CA 1.944 57.916 56.400 -0.712 0.000 0.801 82 E CB -0.626 28.885 29.700 -0.315 0.000 0.746 82 E HN 0.648 nan 8.360 nan 0.000 0.450 83 E N 1.019 121.070 120.200 -0.248 0.000 2.152 83 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 83 E C 2.173 178.744 176.600 -0.050 0.000 0.983 83 E CA 0.984 57.337 56.400 -0.078 0.000 0.818 83 E CB -0.150 29.604 29.700 0.090 0.000 0.758 83 E HN 0.016 nan 8.360 nan 0.000 0.467 84 V N 1.922 121.686 119.914 -0.250 0.000 2.295 84 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 84 V C 2.649 178.603 176.094 -0.234 0.000 1.049 84 V CA 2.259 64.341 62.300 -0.362 0.000 1.024 84 V CB -0.613 30.915 31.823 -0.493 0.000 0.648 84 V HN 0.342 nan 8.190 nan 0.000 0.447 85 K N 0.323 120.470 120.400 -0.421 0.000 2.097 85 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 85 K C 2.056 178.512 176.600 -0.241 0.000 1.049 85 K CA 1.649 57.704 56.287 -0.386 0.000 0.933 85 K CB -0.285 31.794 32.500 -0.703 0.000 0.717 85 K HN 0.431 nan 8.250 nan 0.000 0.442 86 A N 0.541 123.228 122.820 -0.221 0.000 2.014 86 A HA 0.041 4.360 4.320 -0.000 0.000 0.218 86 A C 2.160 179.721 177.584 -0.039 0.000 1.163 86 A CA 1.457 53.419 52.037 -0.124 0.000 0.652 86 A CB -0.403 18.528 19.000 -0.115 0.000 0.808 86 A HN 0.470 nan 8.150 nan 0.000 0.449 87 A N -1.163 121.673 122.820 0.027 0.000 1.984 87 A HA 0.432 4.752 4.320 -0.000 0.000 0.214 87 A C 0.785 178.421 177.584 0.087 0.000 1.173 87 A CA 0.196 52.291 52.037 0.097 0.000 0.673 87 A CB -0.241 18.910 19.000 0.251 0.000 0.830 87 A HN 0.353 nan 8.150 nan 0.000 0.453 88 L N 0.015 121.280 121.223 0.069 0.000 2.453 88 L HA 0.232 4.572 4.340 -0.000 0.000 0.261 88 L C 0.982 177.842 176.870 -0.018 0.000 1.179 88 L CA 0.368 55.233 54.840 0.042 0.000 0.813 88 L CB 0.597 42.670 42.059 0.023 0.000 1.110 88 L HN 0.265 nan 8.230 nan 0.000 0.466 89 D N 0.441 120.827 120.400 -0.023 0.000 2.349 89 D HA 0.120 4.760 4.640 -0.000 0.000 0.214 89 D C 0.131 176.371 176.300 -0.101 0.000 1.063 89 D CA 0.177 54.147 54.000 -0.050 0.000 0.847 89 D CB 0.159 40.943 40.800 -0.027 0.000 0.933 89 D HN 0.389 nan 8.370 nan 0.000 0.513 90 I N -2.764 117.742 120.570 -0.106 0.000 2.750 90 I HA 0.605 4.775 4.170 -0.000 0.000 0.308 90 I C -2.507 173.486 176.117 -0.206 0.000 1.016 90 I CA -2.735 58.472 61.300 -0.156 0.000 1.098 90 I CB 1.531 39.478 38.000 -0.088 0.000 1.279 90 I HN -0.369 nan 8.210 nan 0.000 0.454 91 P HA 0.178 nan 4.420 nan 0.000 0.268 91 P C -0.924 176.326 177.300 -0.083 0.000 1.204 91 P CA -0.093 62.859 63.100 -0.247 0.000 0.768 91 P CB 0.872 32.422 31.700 -0.250 0.000 0.842 92 V N 4.897 124.793 119.914 -0.029 0.000 2.444 92 V HA 0.407 4.526 4.120 -0.000 0.000 0.294 92 V C 0.142 176.357 176.094 0.202 0.000 1.022 92 V CA -0.421 61.917 62.300 0.063 0.000 0.850 92 V CB 1.141 32.958 31.823 -0.010 0.000 0.992 92 V HN 0.352 nan 8.190 nan 0.000 0.426 93 L N 3.605 124.954 121.223 0.211 0.000 2.301 93 L HA 1.012 5.352 4.340 -0.000 0.000 0.264 93 L C 0.467 177.389 176.870 0.088 0.000 1.016 93 L CA -0.689 54.263 54.840 0.186 0.000 0.821 93 L CB 2.138 44.236 42.059 0.064 0.000 1.346 93 L HN 0.697 nan 8.230 nan 0.000 0.429 94 G N -0.474 108.217 108.800 -0.181 0.000 2.658 94 G HA2 0.533 4.493 3.960 -0.000 0.000 0.292 94 G HA3 0.533 4.493 3.960 -0.000 0.000 0.292 94 G C 0.024 174.796 174.900 -0.214 0.000 1.320 94 G CA -0.393 44.509 45.100 -0.331 0.000 0.933 94 G HN 0.288 nan 8.290 nan 0.000 0.476 95 V N 0.071 119.891 119.914 -0.155 0.000 2.825 95 V HA -0.016 4.104 4.120 -0.000 0.000 0.246 95 V C 2.740 178.771 176.094 -0.105 0.000 1.068 95 V CA 0.748 63.007 62.300 -0.069 0.000 1.088 95 V CB 0.309 32.140 31.823 0.014 0.000 0.733 95 V HN 0.464 nan 8.190 nan 0.000 0.468 96 V N 0.005 119.759 119.914 -0.266 0.000 2.295 96 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 96 V C 2.404 178.327 176.094 -0.285 0.000 1.049 96 V CA 1.904 63.950 62.300 -0.423 0.000 1.024 96 V CB -0.511 30.879 31.823 -0.721 0.000 0.648 96 V HN 0.388 nan 8.190 nan 0.000 0.447 97 L N 0.500 121.505 121.223 -0.363 0.000 1.970 97 L HA -0.121 4.218 4.340 -0.000 0.000 0.212 97 L C 0.238 177.047 176.870 -0.102 0.000 1.071 97 L CA 2.666 57.351 54.840 -0.259 0.000 0.751 97 L CB -1.859 39.990 42.059 -0.350 0.000 0.889 97 L HN 0.324 nan 8.230 nan 0.000 0.432 98 P HA -0.116 nan 4.420 nan 0.000 0.220 98 P C 1.555 178.868 177.300 0.021 0.000 1.148 98 P CA 1.834 64.924 63.100 -0.017 0.000 0.803 98 P CB -0.169 31.526 31.700 -0.010 0.000 0.782 99 G N 0.639 109.476 108.800 0.062 0.000 2.402 99 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 99 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 99 G C 1.819 176.787 174.900 0.115 0.000 1.162 99 G CA 0.973 46.142 45.100 0.115 0.000 0.777 99 G HN 0.339 nan 8.290 nan 0.000 0.539 100 A N 0.715 123.621 122.820 0.143 0.000 1.858 100 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 100 A C 2.651 180.263 177.584 0.046 0.000 1.190 100 A CA 2.428 54.532 52.037 0.111 0.000 0.617 100 A CB -1.005 18.033 19.000 0.064 0.000 0.827 100 A HN 0.433 nan 8.150 nan 0.000 0.443 101 S N -0.415 115.298 115.700 0.022 0.000 2.370 101 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 101 S C 2.164 176.771 174.600 0.013 0.000 1.033 101 S CA 1.689 59.897 58.200 0.012 0.000 1.011 101 S CB -0.512 62.690 63.200 0.003 0.000 0.852 101 S HN 0.861 nan 8.310 nan 0.000 0.457 102 A N 1.021 123.850 122.820 0.015 0.000 1.972 102 A HA 0.225 4.545 4.320 -0.000 0.000 0.219 102 A C 2.396 179.985 177.584 0.007 0.000 1.169 102 A CA 1.779 53.822 52.037 0.010 0.000 0.635 102 A CB -1.171 17.835 19.000 0.011 0.000 0.810 102 A HN 0.740 nan 8.150 nan 0.000 0.446 103 A N 0.074 122.901 122.820 0.011 0.000 1.873 103 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 103 A C 2.091 179.679 177.584 0.006 0.000 1.186 103 A CA 1.374 53.414 52.037 0.004 0.000 0.616 103 A CB -0.567 18.438 19.000 0.007 0.000 0.823 103 A HN 0.472 nan 8.150 nan 0.000 0.442 104 I N -0.382 120.195 120.570 0.012 0.000 2.208 104 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 104 I C 2.317 178.437 176.117 0.005 0.000 1.097 104 I CA 1.701 63.007 61.300 0.009 0.000 1.363 104 I CB -0.246 37.760 38.000 0.011 0.000 1.051 104 I HN 0.289 nan 8.210 nan 0.000 0.413 105 K N 0.282 120.685 120.400 0.005 0.000 2.296 105 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 105 K C 2.014 178.614 176.600 0.001 0.000 1.048 105 K CA 1.454 57.742 56.287 0.003 0.000 0.966 105 K CB -0.011 32.490 32.500 0.003 0.000 0.754 105 K HN 0.391 nan 8.250 nan 0.000 0.466 106 S N -0.387 115.313 115.700 0.000 0.000 2.517 106 S HA -0.004 4.466 4.470 -0.000 0.000 0.214 106 S C 0.954 175.552 174.600 -0.003 0.000 0.991 106 S CA -0.293 57.906 58.200 -0.002 0.000 0.906 106 S CB 0.143 63.341 63.200 -0.004 0.000 0.789 106 S HN 0.046 nan 8.310 nan 0.000 0.513 107 T N 2.595 117.147 114.554 -0.002 0.000 2.930 107 T HA 0.309 4.659 4.350 -0.000 0.000 0.306 107 T C 1.430 176.129 174.700 -0.002 0.000 1.045 107 T CA 0.740 62.838 62.100 -0.003 0.000 1.134 107 T CB 1.007 69.874 68.868 -0.002 0.000 0.961 107 T HN 0.552 nan 8.240 nan 0.000 0.545 108 T N 2.153 116.705 114.554 -0.003 0.000 2.988 108 T HA 0.244 4.593 4.350 -0.000 0.000 0.240 108 T C 1.477 176.176 174.700 -0.002 0.000 1.014 108 T CA -0.014 62.085 62.100 -0.002 0.000 1.155 108 T CB 0.077 68.943 68.868 -0.003 0.000 0.872 108 T HN 0.448 nan 8.240 nan 0.000 0.440 109 K N 1.082 121.481 120.400 -0.002 0.000 2.358 109 K HA 0.363 4.683 4.320 -0.000 0.000 0.197 109 K C 1.285 177.884 176.600 -0.001 0.000 1.025 109 K CA 0.581 56.867 56.287 -0.001 0.000 1.104 109 K CB 0.649 33.148 32.500 -0.002 0.000 0.855 109 K HN 0.666 nan 8.250 nan 0.000 0.531 110 G N 1.992 110.791 108.800 -0.001 0.000 2.142 110 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.225 110 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.225 110 G C -0.306 174.594 174.900 0.000 0.000 1.015 110 G CA -0.234 44.866 45.100 0.001 0.000 0.716 110 G HN 0.157 nan 8.290 nan 0.000 0.508 111 Q N 0.255 120.054 119.800 -0.002 0.000 2.456 111 Q HA 0.551 4.891 4.340 -0.000 0.000 0.252 111 Q C -0.134 175.862 176.000 -0.007 0.000 1.042 111 Q CA -0.373 55.428 55.803 -0.004 0.000 0.766 111 Q CB 1.934 30.669 28.738 -0.005 0.000 1.196 111 Q HN 0.272 nan 8.270 nan 0.000 0.504 112 V N 1.055 120.965 119.914 -0.006 0.000 2.483 112 V HA 0.775 4.895 4.120 -0.000 0.000 0.295 112 V C 0.522 176.606 176.094 -0.017 0.000 1.035 112 V CA -0.675 61.619 62.300 -0.011 0.000 0.896 112 V CB 1.924 33.744 31.823 -0.006 0.000 0.986 112 V HN 0.741 nan 8.190 nan 0.000 0.447 113 G N 2.826 111.609 108.800 -0.028 0.000 2.420 113 G HA2 0.651 4.611 3.960 -0.000 0.000 0.331 113 G HA3 0.651 4.611 3.960 -0.000 0.000 0.331 113 G C -1.361 173.504 174.900 -0.059 0.000 1.168 113 G CA -0.501 44.579 45.100 -0.034 0.000 0.936 113 G HN 0.567 nan 8.290 nan 0.000 0.479 114 V N 2.596 122.474 119.914 -0.059 0.000 2.525 114 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 114 V C -0.075 175.985 176.094 -0.056 0.000 1.034 114 V CA -0.607 61.629 62.300 -0.107 0.000 0.863 114 V CB 1.243 33.001 31.823 -0.109 0.000 0.999 114 V HN 0.787 nan 8.190 nan 0.000 0.423 115 I N 1.892 122.444 120.570 -0.029 0.000 2.530 115 I HA 1.079 5.249 4.170 -0.000 0.000 0.297 115 I C 0.355 176.573 176.117 0.170 0.000 1.011 115 I CA -0.347 60.990 61.300 0.063 0.000 1.107 115 I CB 2.044 40.098 38.000 0.090 0.000 1.285 115 I HN 0.700 nan 8.210 nan 0.000 0.436 116 G N 2.834 111.761 108.800 0.212 0.000 2.578 116 G HA2 0.487 4.447 3.960 -0.000 0.000 0.302 116 G HA3 0.487 4.447 3.960 -0.000 0.000 0.302 116 G C -0.781 174.214 174.900 0.159 0.000 1.243 116 G CA -0.065 45.111 45.100 0.128 0.000 0.843 116 G HN 0.835 nan 8.290 nan 0.000 0.486 117 T N -1.019 113.574 114.554 0.066 0.000 2.849 117 T HA 0.512 4.861 4.350 -0.000 0.000 0.284 117 T C -1.612 173.121 174.700 0.055 0.000 1.004 117 T CA -0.977 61.171 62.100 0.079 0.000 1.021 117 T CB 1.934 70.834 68.868 0.054 0.000 1.013 117 T HN 0.099 nan 8.240 nan 0.000 0.527 118 P HA -0.092 nan 4.420 nan 0.000 0.216 118 P C 1.930 179.253 177.300 0.039 0.000 1.150 118 P CA 1.296 64.413 63.100 0.030 0.000 0.837 118 P CB -0.041 31.673 31.700 0.024 0.000 0.786 119 M N -1.517 118.111 119.600 0.047 0.000 2.059 119 M HA -0.134 4.346 4.480 -0.000 0.000 0.259 119 M C 2.023 178.356 176.300 0.056 0.000 1.072 119 M CA 2.089 57.421 55.300 0.053 0.000 1.117 119 M CB -1.806 30.831 32.600 0.062 0.000 1.320 119 M HN -0.034 nan 8.290 nan 0.000 0.408 120 T N 0.959 115.550 114.554 0.061 0.000 2.720 120 T HA -0.107 4.242 4.350 -0.000 0.000 0.268 120 T C 1.930 176.679 174.700 0.082 0.000 1.037 120 T CA 1.350 63.495 62.100 0.076 0.000 1.144 120 T CB -0.356 68.572 68.868 0.099 0.000 0.864 120 T HN 0.128 nan 8.240 nan 0.000 0.444 121 V N 1.508 121.464 119.914 0.070 0.000 2.427 121 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 121 V C 2.810 178.931 176.094 0.046 0.000 1.051 121 V CA 1.543 63.878 62.300 0.059 0.000 1.048 121 V CB -1.102 30.744 31.823 0.037 0.000 0.666 121 V HN 0.523 nan 8.190 nan 0.000 0.456 122 A N 0.742 123.586 122.820 0.042 0.000 1.930 122 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 122 A C 2.517 180.122 177.584 0.035 0.000 1.175 122 A CA 2.097 54.155 52.037 0.035 0.000 0.627 122 A CB -0.623 18.398 19.000 0.035 0.000 0.815 122 A HN 0.676 nan 8.150 nan 0.000 0.443 123 S N -1.358 114.366 115.700 0.040 0.000 2.428 123 S HA -0.041 4.429 4.470 -0.000 0.000 0.230 123 S C 0.800 175.418 174.600 0.031 0.000 1.014 123 S CA 1.137 59.357 58.200 0.034 0.000 0.957 123 S CB -0.252 62.967 63.200 0.032 0.000 0.784 123 S HN 0.576 nan 8.310 nan 0.000 0.499 124 D N -0.151 120.275 120.400 0.043 0.000 2.945 124 D HA -0.173 4.466 4.640 -0.000 0.000 0.225 124 D C 0.312 176.637 176.300 0.041 0.000 1.158 124 D CA 0.755 54.785 54.000 0.050 0.000 0.805 124 D CB -1.910 38.912 40.800 0.036 0.000 1.098 124 D HN 0.581 nan 8.370 nan 0.000 0.426 125 I N -0.561 120.019 120.570 0.017 0.000 2.286 125 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 125 I C 1.627 177.690 176.117 -0.091 0.000 1.115 125 I CA 1.200 62.465 61.300 -0.059 0.000 1.392 125 I CB -0.104 37.817 38.000 -0.132 0.000 1.065 125 I HN 0.197 nan 8.210 nan 0.000 0.418 126 Y N 0.867 121.152 120.300 -0.025 0.000 2.145 126 Y HA -0.251 4.298 4.550 -0.000 0.000 0.286 126 Y C 2.795 178.682 175.900 -0.022 0.000 1.145 126 Y CA 1.941 60.022 58.100 -0.031 0.000 1.148 126 Y CB -0.544 37.901 38.460 -0.026 0.000 0.981 126 Y HN 0.105 nan 8.280 nan 0.000 0.507 127 R N 0.797 121.387 120.500 0.151 0.000 2.091 127 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 127 R C 2.015 178.343 176.300 0.047 0.000 1.136 127 R CA 1.783 57.932 56.100 0.082 0.000 0.959 127 R CB -0.140 30.196 30.300 0.059 0.000 0.856 127 R HN 0.292 nan 8.270 nan 0.000 0.437 128 K N 0.026 120.443 120.400 0.029 0.000 2.057 128 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 128 K C 2.150 178.750 176.600 -0.000 0.000 1.049 128 K CA 1.265 57.558 56.287 0.010 0.000 0.931 128 K CB 0.026 32.526 32.500 -0.000 0.000 0.714 128 K HN 0.040 nan 8.250 nan 0.000 0.440 129 K N 0.972 121.358 120.400 -0.023 0.000 2.057 129 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 129 K C 2.133 178.732 176.600 -0.002 0.000 1.050 129 K CA 1.097 57.362 56.287 -0.037 0.000 0.935 129 K CB -0.375 32.058 32.500 -0.111 0.000 0.715 129 K HN 0.174 nan 8.250 nan 0.000 0.439 130 I N 1.487 122.072 120.570 0.026 0.000 2.163 130 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 130 I C 2.181 178.312 176.117 0.023 0.000 1.085 130 I CA 1.468 62.790 61.300 0.036 0.000 1.347 130 I CB -0.171 37.863 38.000 0.057 0.000 1.044 130 I HN 0.234 nan 8.210 nan 0.000 0.408 131 Q N -0.198 119.616 119.800 0.023 0.000 2.472 131 Q HA -0.088 4.251 4.340 -0.000 0.000 0.208 131 Q C 1.894 177.903 176.000 0.014 0.000 0.958 131 Q CA 0.446 56.260 55.803 0.018 0.000 0.932 131 Q CB 0.197 28.946 28.738 0.018 0.000 1.007 131 Q HN 0.390 nan 8.270 nan 0.000 0.508 132 L N -0.264 120.967 121.223 0.014 0.000 2.270 132 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 132 L C 1.531 178.410 176.870 0.014 0.000 1.104 132 L CA 1.365 56.214 54.840 0.014 0.000 0.804 132 L CB 0.173 42.242 42.059 0.016 0.000 0.937 132 L HN 0.178 nan 8.230 nan 0.000 0.450 133 L N -1.255 119.976 121.223 0.014 0.000 2.316 133 L HA 0.297 4.637 4.340 -0.000 0.000 0.207 133 L C 0.781 177.658 176.870 0.011 0.000 1.070 133 L CA 0.534 55.382 54.840 0.013 0.000 0.820 133 L CB -0.102 41.964 42.059 0.012 0.000 0.992 133 L HN 0.167 nan 8.230 nan 0.000 0.466 134 A N -0.288 122.539 122.820 0.012 0.000 3.127 134 A HA 0.400 4.720 4.320 -0.000 0.000 0.319 134 A C -1.938 175.653 177.584 0.011 0.000 1.104 134 A CA -0.846 51.197 52.037 0.010 0.000 0.802 134 A CB 0.053 19.058 19.000 0.010 0.000 1.193 134 A HN -0.092 nan 8.150 nan 0.000 0.479 135 P HA -0.201 nan 4.420 nan 0.000 0.218 135 P C 1.234 178.540 177.300 0.009 0.000 1.146 135 P CA 1.743 64.850 63.100 0.010 0.000 0.820 135 P CB 0.303 32.008 31.700 0.009 0.000 0.778 136 S N -1.476 114.229 115.700 0.008 0.000 2.631 136 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 136 S C 0.850 175.454 174.600 0.007 0.000 0.958 136 S CA -0.470 57.735 58.200 0.007 0.000 0.920 136 S CB -0.943 62.260 63.200 0.006 0.000 0.776 136 S HN -0.020 nan 8.310 nan 0.000 0.517 137 I N 2.682 123.257 120.570 0.009 0.000 2.441 137 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 137 I C -0.059 176.063 176.117 0.009 0.000 1.049 137 I CA -0.622 60.684 61.300 0.009 0.000 1.381 137 I CB 0.955 38.961 38.000 0.011 0.000 1.409 137 I HN 0.149 nan 8.210 nan 0.000 0.523 138 Q N 5.783 125.587 119.800 0.007 0.000 2.295 138 Q HA 0.350 4.689 4.340 -0.000 0.000 0.259 138 Q C -0.763 175.242 176.000 0.007 0.000 0.976 138 Q CA -0.267 55.540 55.803 0.006 0.000 0.923 138 Q CB 1.688 30.428 28.738 0.003 0.000 1.185 138 Q HN 0.343 nan 8.270 nan 0.000 0.410 139 V N 3.590 123.510 119.914 0.010 0.000 2.444 139 V HA 0.457 4.577 4.120 -0.000 0.000 0.294 139 V C -0.032 176.067 176.094 0.009 0.000 1.022 139 V CA -0.811 61.496 62.300 0.011 0.000 0.850 139 V CB 2.000 33.837 31.823 0.024 0.000 0.992 139 V HN 0.593 nan 8.190 nan 0.000 0.426 140 R N 2.850 123.351 120.500 0.001 0.000 2.343 140 R HA 0.642 4.982 4.340 -0.000 0.000 0.320 140 R C -0.758 175.538 176.300 -0.006 0.000 0.956 140 R CA -0.117 55.982 56.100 -0.002 0.000 0.836 140 R CB 1.398 31.694 30.300 -0.008 0.000 1.151 140 R HN 0.754 nan 8.270 nan 0.000 0.450 141 S N 4.740 120.440 115.700 0.000 0.000 2.449 141 S HA 0.454 4.924 4.470 -0.000 0.000 0.310 141 S C -1.273 173.321 174.600 -0.009 0.000 1.096 141 S CA -0.702 57.498 58.200 0.000 0.000 1.095 141 S CB 1.559 64.773 63.200 0.022 0.000 1.007 141 S HN 0.514 nan 8.310 nan 0.000 0.474 142 L N 3.047 124.257 121.223 -0.022 0.000 2.385 142 L HA 0.822 5.162 4.340 -0.000 0.000 0.273 142 L C -0.241 176.595 176.870 -0.057 0.000 0.990 142 L CA -0.415 54.399 54.840 -0.044 0.000 0.821 142 L CB 1.390 43.410 42.059 -0.064 0.000 1.279 142 L HN 0.734 nan 8.230 nan 0.000 0.412 143 A N 3.539 126.324 122.820 -0.060 0.000 2.354 143 A HA 0.514 4.834 4.320 -0.000 0.000 0.269 143 A C -0.271 177.209 177.584 -0.174 0.000 1.109 143 A CA -0.272 51.727 52.037 -0.064 0.000 0.800 143 A CB 0.186 19.166 19.000 -0.034 0.000 1.045 143 A HN 0.853 nan 8.150 nan 0.000 0.489 144 C N 4.313 123.470 119.300 -0.238 0.000 3.414 144 C HA 0.314 4.774 4.460 -0.000 0.000 0.208 144 C C -1.159 173.649 174.990 -0.304 0.000 1.422 144 C CA -0.602 58.063 59.018 -0.588 0.000 1.437 144 C CB 0.220 27.030 27.740 -1.550 0.000 1.850 144 C HN 0.808 nan 8.230 nan 0.000 0.481 145 P HA -0.171 nan 4.420 nan 0.000 0.222 145 P C 0.958 178.279 177.300 0.034 0.000 1.142 145 P CA 1.474 64.567 63.100 -0.011 0.000 0.788 145 P CB 0.286 31.979 31.700 -0.013 0.000 0.767 146 K N -2.184 118.237 120.400 0.036 0.000 2.393 146 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 146 K C 1.746 178.504 176.600 0.264 0.000 1.026 146 K CA 0.155 56.517 56.287 0.126 0.000 1.064 146 K CB -0.183 32.389 32.500 0.120 0.000 0.833 146 K HN 0.004 nan 8.250 nan 0.000 0.521 147 F N 0.833 120.744 119.950 -0.065 0.000 2.084 147 F HA -0.173 4.354 4.527 -0.000 0.000 0.296 147 F C 2.263 178.077 175.800 0.024 0.000 1.111 147 F CA 0.584 58.509 58.000 -0.126 0.000 1.224 147 F CB -0.977 37.720 39.000 -0.506 0.000 0.991 147 F HN -0.274 nan 8.300 nan 0.000 0.471 148 V N 0.917 121.009 119.914 0.297 0.000 2.287 148 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 148 V C -0.333 175.776 176.094 0.025 0.000 1.053 148 V CA 2.244 64.577 62.300 0.054 0.000 1.027 148 V CB -1.678 30.060 31.823 -0.141 0.000 0.646 148 V HN 0.160 nan 8.190 nan 0.000 0.447 149 P HA -0.134 nan 4.420 nan 0.000 0.215 149 P C 1.807 179.143 177.300 0.060 0.000 1.153 149 P CA 1.542 64.670 63.100 0.047 0.000 0.853 149 P CB -0.049 31.679 31.700 0.047 0.000 0.788 150 I N -1.389 119.218 120.570 0.061 0.000 2.286 150 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 150 I C 2.070 178.218 176.117 0.051 0.000 1.115 150 I CA 1.242 62.562 61.300 0.033 0.000 1.392 150 I CB -0.545 37.445 38.000 -0.018 0.000 1.065 150 I HN -0.154 nan 8.210 nan 0.000 0.418 151 V N 0.389 120.362 119.914 0.098 0.000 2.358 151 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 151 V C 1.313 177.581 176.094 0.289 0.000 1.047 151 V CA 1.374 63.785 62.300 0.184 0.000 1.035 151 V CB -0.577 31.420 31.823 0.290 0.000 0.658 151 V HN 0.406 nan 8.190 nan 0.000 0.452 159 S N 3.176 118.871 115.700 -0.008 0.000 2.428 159 S HA 0.028 4.497 4.470 -0.000 0.000 0.230 159 S C 1.785 176.381 174.600 -0.007 0.000 1.014 159 S CA 0.872 59.066 58.200 -0.012 0.000 0.957 159 S CB -0.671 62.517 63.200 -0.020 0.000 0.784 159 S HN 0.683 nan 8.310 nan 0.000 0.499 160 I N 2.440 123.008 120.570 -0.002 0.000 2.202 160 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 160 I C 3.089 179.215 176.117 0.015 0.000 1.091 160 I CA 1.059 62.362 61.300 0.005 0.000 1.368 160 I CB -0.842 37.162 38.000 0.006 0.000 1.058 160 I HN 0.375 nan 8.210 nan 0.000 0.410 161 A N 1.205 124.028 122.820 0.005 0.000 1.892 161 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 161 A C 2.375 179.966 177.584 0.012 0.000 1.188 161 A CA 2.329 54.360 52.037 -0.010 0.000 0.631 161 A CB -0.642 18.336 19.000 -0.036 0.000 0.822 161 A HN 0.363 nan 8.150 nan 0.000 0.447 162 K N -0.261 120.161 120.400 0.037 0.000 2.020 162 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 162 K C 2.163 178.892 176.600 0.215 0.000 1.050 162 K CA 2.140 58.501 56.287 0.124 0.000 0.929 162 K CB -0.193 32.357 32.500 0.083 0.000 0.714 162 K HN 0.332 nan 8.250 nan 0.000 0.443 163 K N 0.849 121.303 120.400 0.091 0.000 2.032 163 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 163 K C 1.861 178.548 176.600 0.145 0.000 1.048 163 K CA 1.861 58.197 56.287 0.081 0.000 0.927 163 K CB -0.268 32.242 32.500 0.017 0.000 0.712 163 K HN 0.239 nan 8.250 nan 0.000 0.441 164 I N 0.045 120.683 120.570 0.114 0.000 2.163 164 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 164 I C 2.084 178.327 176.117 0.210 0.000 1.085 164 I CA 1.263 62.644 61.300 0.135 0.000 1.347 164 I CB -0.362 37.708 38.000 0.116 0.000 1.044 164 I HN 0.016 nan 8.210 nan 0.000 0.408 165 V N 0.097 120.116 119.914 0.175 0.000 2.261 165 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 165 V C 2.279 178.454 176.094 0.135 0.000 1.047 165 V CA 1.979 64.380 62.300 0.168 0.000 1.015 165 V CB -0.905 30.852 31.823 -0.110 0.000 0.642 165 V HN 0.275 nan 8.190 nan 0.000 0.446 166 Y N 0.876 121.203 120.300 0.045 0.000 2.151 166 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 166 Y C 2.550 178.468 175.900 0.030 0.000 1.166 166 Y CA 2.035 60.152 58.100 0.028 0.000 1.163 166 Y CB -0.405 38.061 38.460 0.009 0.000 0.974 166 Y HN 0.341 nan 8.280 nan 0.000 0.511 167 D N -1.347 119.167 120.400 0.189 0.000 2.162 167 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 167 D C 2.236 178.567 176.300 0.052 0.000 0.967 167 D CA 1.247 55.309 54.000 0.102 0.000 0.840 167 D CB -0.279 40.568 40.800 0.078 0.000 0.972 167 D HN 0.207 nan 8.370 nan 0.000 0.482 168 S N 0.538 116.270 115.700 0.054 0.000 2.368 168 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 168 S C 2.098 176.655 174.600 -0.072 0.000 1.029 168 S CA 0.560 58.728 58.200 -0.053 0.000 0.988 168 S CB -0.049 63.053 63.200 -0.164 0.000 0.838 168 S HN 0.248 nan 8.310 nan 0.000 0.462 169 L N 1.060 122.275 121.223 -0.013 0.000 2.492 169 L HA 0.129 4.469 4.340 -0.000 0.000 0.223 169 L C 2.587 179.441 176.870 -0.025 0.000 1.132 169 L CA 0.403 55.224 54.840 -0.032 0.000 0.850 169 L CB -0.761 41.282 42.059 -0.026 0.000 0.966 169 L HN 0.259 nan 8.230 nan 0.000 0.454 170 A N 1.683 124.502 122.820 -0.002 0.000 1.909 170 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 170 A C -0.010 177.573 177.584 -0.002 0.000 1.223 170 A CA 2.234 54.278 52.037 0.011 0.000 0.658 170 A CB -1.975 17.043 19.000 0.030 0.000 0.831 170 A HN 0.303 nan 8.150 nan 0.000 0.462 171 P HA -0.081 nan 4.420 nan 0.000 0.223 171 P C 1.075 178.366 177.300 -0.016 0.000 1.144 171 P CA 0.696 63.788 63.100 -0.013 0.000 0.783 171 P CB 0.045 31.733 31.700 -0.021 0.000 0.771 172 L N -1.941 119.269 121.223 -0.021 0.000 2.357 172 L HA 0.057 4.397 4.340 -0.000 0.000 0.211 172 L C 0.616 177.475 176.870 -0.019 0.000 1.075 172 L CA 0.456 55.283 54.840 -0.022 0.000 0.830 172 L CB -0.781 41.260 42.059 -0.030 0.000 0.996 172 L HN -0.302 nan 8.230 nan 0.000 0.467 173 V N 1.410 121.313 119.914 -0.018 0.000 2.678 173 V HA 0.159 4.279 4.120 -0.000 0.000 0.304 173 V C 1.628 177.717 176.094 -0.008 0.000 1.086 173 V CA 1.132 63.423 62.300 -0.015 0.000 1.246 173 V CB -0.580 31.239 31.823 -0.006 0.000 0.861 173 V HN 0.724 nan 8.190 nan 0.000 0.491 174 G N 4.037 112.831 108.800 -0.009 0.000 2.175 174 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.265 174 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.265 174 G C 0.664 175.561 174.900 -0.006 0.000 0.979 174 G CA 0.716 45.813 45.100 -0.005 0.000 0.663 174 G HN 0.761 nan 8.290 nan 0.000 0.533 175 K N -0.449 119.946 120.400 -0.008 0.000 2.374 175 K HA 0.449 4.768 4.320 -0.000 0.000 0.202 175 K C 0.986 177.581 176.600 -0.009 0.000 1.040 175 K CA 0.672 56.955 56.287 -0.007 0.000 1.085 175 K CB 0.692 33.188 32.500 -0.007 0.000 0.873 175 K HN 0.730 nan 8.250 nan 0.000 0.539 176 I N -2.634 117.929 120.570 -0.011 0.000 3.191 176 I HA 0.360 4.530 4.170 -0.000 0.000 0.313 176 I C -0.798 175.311 176.117 -0.013 0.000 1.193 176 I CA -0.945 60.347 61.300 -0.012 0.000 0.968 176 I CB 2.224 40.215 38.000 -0.016 0.000 1.262 176 I HN -0.136 nan 8.210 nan 0.000 0.456 177 D N -0.259 120.134 120.400 -0.012 0.000 2.449 177 D HA 0.202 4.842 4.640 -0.000 0.000 0.210 177 D C -0.018 176.273 176.300 -0.015 0.000 1.094 177 D CA 0.155 54.148 54.000 -0.012 0.000 0.846 177 D CB 0.801 41.596 40.800 -0.008 0.000 1.003 177 D HN 0.570 nan 8.370 nan 0.000 0.504 178 T N 0.255 114.798 114.554 -0.017 0.000 2.933 178 T HA 0.531 4.881 4.350 -0.000 0.000 0.305 178 T C -1.806 172.877 174.700 -0.029 0.000 1.092 178 T CA -0.689 61.398 62.100 -0.021 0.000 1.008 178 T CB 2.259 71.117 68.868 -0.017 0.000 1.102 178 T HN 0.058 nan 8.240 nan 0.000 0.469 179 L N 3.218 124.420 121.223 -0.035 0.000 2.406 179 L HA 0.713 5.053 4.340 -0.000 0.000 0.272 179 L C -1.145 175.686 176.870 -0.066 0.000 0.980 179 L CA -0.595 54.218 54.840 -0.045 0.000 0.831 179 L CB 1.703 43.742 42.059 -0.033 0.000 1.253 179 L HN 0.503 nan 8.230 nan 0.000 0.406 180 V N 5.979 125.824 119.914 -0.115 0.000 2.498 180 V HA 0.298 4.418 4.120 -0.000 0.000 0.279 180 V C 0.368 176.353 176.094 -0.182 0.000 1.048 180 V CA -0.496 61.687 62.300 -0.195 0.000 0.967 180 V CB 1.416 33.004 31.823 -0.391 0.000 0.988 180 V HN 0.569 nan 8.190 nan 0.000 0.473 181 L N 4.933 126.084 121.223 -0.120 0.000 2.375 181 L HA 0.296 4.636 4.340 -0.000 0.000 0.276 181 L C 1.542 178.321 176.870 -0.151 0.000 1.162 181 L CA -0.009 54.825 54.840 -0.010 0.000 0.991 181 L CB 0.297 42.384 42.059 0.047 0.000 1.315 181 L HN 0.875 nan 8.230 nan 0.000 0.431 182 G N 1.430 110.074 108.800 -0.259 0.000 3.155 182 G HA2 0.001 3.961 3.960 -0.000 0.000 0.213 182 G HA3 0.001 3.961 3.960 -0.000 0.000 0.213 182 G C 0.185 175.016 174.900 -0.115 0.000 1.196 182 G CA -0.026 44.874 45.100 -0.334 0.000 0.846 182 G HN 0.584 nan 8.290 nan 0.000 0.516 183 C N 0.604 119.685 119.300 -0.366 0.000 2.481 183 C HA 0.537 4.997 4.460 -0.000 0.000 0.324 183 C C 1.967 176.758 174.990 -0.333 0.000 1.170 183 C CA 0.107 58.821 59.018 -0.507 0.000 1.361 183 C CB 0.765 27.709 27.740 -1.326 0.000 1.977 183 C HN 0.406 nan 8.230 nan 0.000 0.459 184 T N 0.926 115.403 114.554 -0.128 0.000 2.946 184 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 184 T C 1.116 175.707 174.700 -0.183 0.000 1.104 184 T CA 1.872 63.907 62.100 -0.108 0.000 1.114 184 T CB -0.504 68.332 68.868 -0.054 0.000 0.867 184 T HN 0.918 nan 8.240 nan 0.000 0.513 185 H N -0.321 118.662 119.070 -0.145 0.000 2.470 185 H HA 0.213 4.768 4.556 -0.000 0.000 0.289 185 H C 1.623 176.985 175.328 0.056 0.000 1.033 185 H CA 1.243 57.252 56.048 -0.065 0.000 1.331 185 H CB -0.350 29.497 29.762 0.141 0.000 1.414 185 H HN 0.546 nan 8.280 nan 0.000 0.545 186 Y N -0.263 120.064 120.300 0.046 0.000 2.483 186 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 186 Y C -0.712 175.122 175.900 -0.110 0.000 1.143 186 Y CA -0.399 57.691 58.100 -0.017 0.000 1.289 186 Y CB -0.871 37.630 38.460 0.067 0.000 0.983 186 Y HN 0.299 nan 8.280 nan 0.000 0.556 187 P HA -0.152 nan 4.420 nan 0.000 0.225 187 P C 0.926 178.145 177.300 -0.136 0.000 1.148 187 P CA 1.144 64.197 63.100 -0.079 0.000 0.779 187 P CB -0.028 31.597 31.700 -0.126 0.000 0.780 188 L N -2.094 119.019 121.223 -0.183 0.000 2.478 188 L HA -0.017 4.323 4.340 -0.000 0.000 0.223 188 L C 1.799 178.575 176.870 -0.158 0.000 1.140 188 L CA 1.416 56.132 54.840 -0.206 0.000 0.842 188 L CB -0.854 41.039 42.059 -0.277 0.000 0.953 188 L HN -0.013 nan 8.230 nan 0.000 0.452 189 L N -1.548 119.576 121.223 -0.165 0.000 2.728 189 L HA 0.181 4.520 4.340 -0.000 0.000 0.238 189 L C 2.236 178.993 176.870 -0.189 0.000 1.143 189 L CA -0.102 54.600 54.840 -0.230 0.000 0.937 189 L CB -0.127 41.672 42.059 -0.433 0.000 1.225 189 L HN 0.144 nan 8.230 nan 0.000 0.507 190 R N 1.723 122.147 120.500 -0.126 0.000 2.112 190 R HA -0.190 4.149 4.340 -0.000 0.000 0.242 190 R C -0.548 175.695 176.300 -0.094 0.000 1.137 190 R CA 2.134 58.177 56.100 -0.095 0.000 0.944 190 R CB -0.952 29.306 30.300 -0.070 0.000 0.857 190 R HN 0.174 nan 8.270 nan 0.000 0.435 191 P HA -0.154 nan 4.420 nan 0.000 0.215 191 P C 1.014 178.266 177.300 -0.080 0.000 1.153 191 P CA 1.489 64.547 63.100 -0.070 0.000 0.853 191 P CB -0.035 31.630 31.700 -0.058 0.000 0.788 192 I N -1.572 118.935 120.570 -0.106 0.000 2.252 192 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 192 I C 2.250 178.254 176.117 -0.188 0.000 1.102 192 I CA 1.242 62.470 61.300 -0.120 0.000 1.385 192 I CB -0.537 37.384 38.000 -0.132 0.000 1.064 192 I HN -0.121 nan 8.210 nan 0.000 0.414 193 I N 0.451 120.909 120.570 -0.186 0.000 2.226 193 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 193 I C 2.683 178.715 176.117 -0.142 0.000 1.100 193 I CA 1.255 62.453 61.300 -0.171 0.000 1.374 193 I CB -0.314 37.614 38.000 -0.121 0.000 1.057 193 I HN 0.263 nan 8.210 nan 0.000 0.413 194 Q N 1.316 121.052 119.800 -0.107 0.000 2.084 194 Q HA -0.206 4.133 4.340 -0.000 0.000 0.202 194 Q C 1.922 177.868 176.000 -0.089 0.000 0.978 194 Q CA 1.758 57.513 55.803 -0.080 0.000 0.844 194 Q CB -0.184 28.520 28.738 -0.057 0.000 0.898 194 Q HN 0.381 nan 8.270 nan 0.000 0.426 195 N N -0.848 117.791 118.700 -0.102 0.000 2.166 195 N HA -0.110 4.629 4.740 -0.000 0.000 0.186 195 N C 1.575 176.982 175.510 -0.172 0.000 1.019 195 N CA 1.431 54.432 53.050 -0.083 0.000 0.856 195 N CB -0.069 38.406 38.487 -0.021 0.000 0.993 195 N HN 0.158 nan 8.380 nan 0.000 0.426 196 V N 1.130 120.822 119.914 -0.369 0.000 2.453 196 V HA -0.095 4.024 4.120 -0.000 0.000 0.247 196 V C 2.155 178.116 176.094 -0.222 0.000 1.048 196 V CA 1.046 63.032 62.300 -0.524 0.000 1.049 196 V CB -0.238 31.186 31.823 -0.664 0.000 0.672 196 V HN 0.237 nan 8.190 nan 0.000 0.457 197 M N -0.482 119.028 119.600 -0.150 0.000 2.447 197 M HA 0.277 4.757 4.480 -0.000 0.000 0.264 197 M C 1.230 177.498 176.300 -0.053 0.000 1.095 197 M CA 1.130 56.380 55.300 -0.084 0.000 1.125 197 M CB -1.134 31.426 32.600 -0.067 0.000 1.389 197 M HN 0.494 nan 8.290 nan 0.000 0.459 198 G N 1.238 110.007 108.800 -0.051 0.000 2.756 198 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.678 198 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.678 198 G C -2.226 172.660 174.900 -0.023 0.000 1.349 198 G CA -0.386 44.699 45.100 -0.025 0.000 0.847 198 G HN 0.161 nan 8.290 nan 0.000 0.548 199 P HA 0.022 nan 4.420 nan 0.000 0.241 199 P C 1.558 178.850 177.300 -0.012 0.000 1.191 199 P CA 1.604 64.697 63.100 -0.012 0.000 0.771 199 P CB 0.027 31.723 31.700 -0.007 0.000 0.929 200 S N -1.437 114.256 115.700 -0.012 0.000 2.527 200 S HA 0.080 4.550 4.470 -0.000 0.000 0.222 200 S C 0.764 175.356 174.600 -0.013 0.000 0.985 200 S CA -0.097 58.097 58.200 -0.010 0.000 0.921 200 S CB -0.662 62.533 63.200 -0.008 0.000 0.772 200 S HN -0.086 nan 8.310 nan 0.000 0.529 201 V N 1.848 121.752 119.914 -0.018 0.000 2.495 201 V HA 0.456 4.575 4.120 -0.000 0.000 0.298 201 V C -0.221 175.860 176.094 -0.022 0.000 1.031 201 V CA -0.984 61.303 62.300 -0.021 0.000 0.871 201 V CB 1.784 33.591 31.823 -0.027 0.000 0.988 201 V HN 0.288 nan 8.190 nan 0.000 0.432 202 K N 3.702 124.090 120.400 -0.019 0.000 2.183 202 K HA 0.555 4.874 4.320 -0.000 0.000 0.274 202 K C -1.355 175.232 176.600 -0.023 0.000 1.009 202 K CA -0.717 55.559 56.287 -0.019 0.000 0.888 202 K CB 1.087 33.579 32.500 -0.014 0.000 1.078 202 K HN 0.389 nan 8.250 nan 0.000 0.459 203 L N 5.223 126.432 121.223 -0.024 0.000 2.292 203 L HA 0.350 4.689 4.340 -0.000 0.000 0.284 203 L C -0.202 176.654 176.870 -0.024 0.000 1.065 203 L CA -0.332 54.493 54.840 -0.026 0.000 0.806 203 L CB 1.177 43.219 42.059 -0.028 0.000 1.175 203 L HN 0.536 nan 8.230 nan 0.000 0.431 204 I N 2.971 123.524 120.570 -0.029 0.000 2.355 204 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 204 I C -0.203 175.897 176.117 -0.029 0.000 0.999 204 I CA -0.548 60.736 61.300 -0.027 0.000 1.163 204 I CB 1.463 39.444 38.000 -0.033 0.000 1.316 204 I HN 0.492 nan 8.210 nan 0.000 0.454 205 D N 4.536 124.926 120.400 -0.016 0.000 2.428 205 D HA 0.203 4.843 4.640 -0.000 0.000 0.221 205 D C 0.973 177.275 176.300 0.004 0.000 1.123 205 D CA -0.034 53.959 54.000 -0.012 0.000 0.869 205 D CB 1.228 42.019 40.800 -0.014 0.000 1.032 205 D HN 0.363 nan 8.370 nan 0.000 0.506 206 S N 2.185 117.893 115.700 0.014 0.000 2.387 206 S HA -0.130 4.340 4.470 -0.000 0.000 0.230 206 S C 1.933 176.561 174.600 0.047 0.000 1.035 206 S CA 1.271 59.504 58.200 0.055 0.000 1.014 206 S CB -0.082 63.199 63.200 0.135 0.000 0.836 206 S HN 0.706 nan 8.310 nan 0.000 0.466 207 G N 1.172 109.993 108.800 0.036 0.000 2.402 207 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.216 207 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.216 207 G C 1.552 176.479 174.900 0.045 0.000 1.162 207 G CA 0.842 45.969 45.100 0.044 0.000 0.777 207 G HN 0.586 nan 8.290 nan 0.000 0.539 208 A N 0.648 123.483 122.820 0.025 0.000 1.898 208 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 208 A C 2.245 179.849 177.584 0.034 0.000 1.181 208 A CA 1.864 53.916 52.037 0.026 0.000 0.620 208 A CB -0.290 18.717 19.000 0.011 0.000 0.819 208 A HN 0.259 nan 8.150 nan 0.000 0.442 209 E N -0.457 119.760 120.200 0.028 0.000 2.085 209 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 209 E C 2.176 178.796 176.600 0.033 0.000 0.994 209 E CA 1.235 57.651 56.400 0.027 0.000 0.801 209 E CB -1.102 28.611 29.700 0.023 0.000 0.743 209 E HN 0.657 nan 8.360 nan 0.000 0.453 210 C N 0.614 119.936 119.300 0.037 0.000 2.432 210 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 210 C C 2.788 177.814 174.990 0.060 0.000 1.249 210 C CA 0.882 59.924 59.018 0.040 0.000 1.725 210 C CB -0.921 26.846 27.740 0.046 0.000 2.028 210 C HN 0.199 nan 8.230 nan 0.000 0.477 211 V N 1.313 121.273 119.914 0.076 0.000 2.490 211 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 211 V C 2.734 178.873 176.094 0.076 0.000 1.061 211 V CA 2.167 64.522 62.300 0.091 0.000 1.064 211 V CB -0.808 31.071 31.823 0.093 0.000 0.670 211 V HN 0.537 nan 8.190 nan 0.000 0.461 212 R N -0.172 120.364 120.500 0.060 0.000 2.075 212 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 212 R C 2.062 178.395 176.300 0.056 0.000 1.126 212 R CA 1.675 57.808 56.100 0.055 0.000 0.963 212 R CB -0.446 29.878 30.300 0.041 0.000 0.858 212 R HN 0.484 nan 8.270 nan 0.000 0.435 213 D N 0.853 121.283 120.400 0.050 0.000 2.117 213 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 213 D C 1.893 178.237 176.300 0.073 0.000 0.987 213 D CA 1.004 55.035 54.000 0.051 0.000 0.829 213 D CB -0.214 40.611 40.800 0.042 0.000 0.961 213 D HN 0.158 nan 8.370 nan 0.000 0.460 214 I N 0.376 120.992 120.570 0.077 0.000 2.151 214 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 214 I C 2.495 178.677 176.117 0.110 0.000 1.080 214 I CA 1.141 62.495 61.300 0.090 0.000 1.339 214 I CB -0.306 37.744 38.000 0.083 0.000 1.039 214 I HN -0.023 nan 8.210 nan 0.000 0.409 215 S N 0.277 116.039 115.700 0.104 0.000 2.359 215 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 215 S C 2.033 176.700 174.600 0.112 0.000 1.035 215 S CA 1.746 60.017 58.200 0.117 0.000 1.018 215 S CB -0.243 63.023 63.200 0.110 0.000 0.876 215 S HN 0.254 nan 8.310 nan 0.000 0.448 216 V N 1.894 121.862 119.914 0.091 0.000 2.379 216 V HA -0.070 4.049 4.120 -0.000 0.000 0.245 216 V C 2.331 178.491 176.094 0.111 0.000 1.044 216 V CA 1.578 63.925 62.300 0.079 0.000 1.036 216 V CB -0.665 31.183 31.823 0.041 0.000 0.664 216 V HN 0.460 nan 8.190 nan 0.000 0.453 217 L N -0.783 120.522 121.223 0.138 0.000 2.093 217 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 217 L C 2.391 179.459 176.870 0.329 0.000 1.085 217 L CA 1.207 56.191 54.840 0.239 0.000 0.755 217 L CB -0.524 41.708 42.059 0.288 0.000 0.904 217 L HN 0.289 nan 8.230 nan 0.000 0.435 218 L N -0.150 121.215 121.223 0.237 0.000 2.046 218 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 218 L C 2.400 179.389 176.870 0.197 0.000 1.077 218 L CA 1.142 56.116 54.840 0.224 0.000 0.747 218 L CB -0.595 41.569 42.059 0.175 0.000 0.896 218 L HN 0.378 nan 8.230 nan 0.000 0.432 219 N N -0.660 118.132 118.700 0.154 0.000 2.106 219 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 219 N C 1.756 177.301 175.510 0.058 0.000 1.029 219 N CA 1.206 54.316 53.050 0.100 0.000 0.848 219 N CB -0.548 37.986 38.487 0.078 0.000 1.007 219 N HN 0.282 nan 8.380 nan 0.000 0.423 220 Y N 0.391 120.642 120.300 -0.083 0.000 2.207 220 Y HA -0.136 4.414 4.550 -0.000 0.000 0.287 220 Y C 1.381 177.084 175.900 -0.329 0.000 1.156 220 Y CA 1.544 59.486 58.100 -0.263 0.000 1.182 220 Y CB -0.397 37.788 38.460 -0.459 0.000 0.979 220 Y HN -0.025 nan 8.280 nan 0.000 0.521 221 F N 0.219 120.232 119.950 0.104 0.000 2.765 221 F HA 0.131 4.658 4.527 -0.000 0.000 0.302 221 F C 0.395 176.192 175.800 -0.006 0.000 1.111 221 F CA 0.439 58.457 58.000 0.030 0.000 1.359 221 F CB -0.170 38.895 39.000 0.109 0.000 1.097 221 F HN -0.064 nan 8.300 nan 0.000 0.577 222 D N 0.850 121.314 120.400 0.106 0.000 2.772 222 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 222 D C 0.392 176.758 176.300 0.111 0.000 1.143 222 D CA 0.868 54.915 54.000 0.078 0.000 0.700 222 D CB -1.119 39.701 40.800 0.032 0.000 1.076 222 D HN 0.530 nan 8.370 nan 0.000 0.430 223 I N -2.457 118.199 120.570 0.144 0.000 3.707 223 I HA 0.214 4.384 4.170 -0.000 0.000 0.330 223 I C 0.154 176.348 176.117 0.128 0.000 1.572 223 I CA -0.929 60.445 61.300 0.124 0.000 1.104 223 I CB -0.166 37.907 38.000 0.121 0.000 1.240 223 I HN -0.047 nan 8.210 nan 0.000 0.475 224 N N 0.861 119.644 118.700 0.138 0.000 2.513 224 N HA 0.527 5.267 4.740 -0.000 0.000 0.274 224 N C 0.384 175.995 175.510 0.168 0.000 1.189 224 N CA -0.354 52.796 53.050 0.167 0.000 0.975 224 N CB 1.051 39.641 38.487 0.172 0.000 1.157 224 N HN 0.209 nan 8.380 nan 0.000 0.465 225 G N 0.049 108.988 108.800 0.232 0.000 2.502 225 G HA2 0.112 4.072 3.960 -0.000 0.000 0.305 225 G HA3 0.112 4.072 3.960 -0.000 0.000 0.305 225 G C -0.373 174.648 174.900 0.202 0.000 1.190 225 G CA -0.788 44.443 45.100 0.218 0.000 0.933 225 G HN 0.786 nan 8.290 nan 0.000 0.503 226 N N -0.213 118.558 118.700 0.118 0.000 2.414 226 N HA -0.107 4.633 4.740 -0.000 0.000 0.268 226 N C 0.750 176.213 175.510 -0.078 0.000 1.286 226 N CA -0.119 52.958 53.050 0.044 0.000 0.896 226 N CB 0.327 38.841 38.487 0.045 0.000 1.093 226 N HN 0.528 nan 8.380 nan 0.000 0.480 227 Y N 4.398 124.442 120.300 -0.426 0.000 2.333 227 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 227 Y C 1.168 176.772 175.900 -0.493 0.000 1.144 227 Y CA 1.809 59.425 58.100 -0.808 0.000 1.228 227 Y CB 0.017 38.047 38.460 -0.717 0.000 0.985 227 Y HN 0.778 nan 8.280 nan 0.000 0.542 228 H N -1.744 117.285 119.070 -0.069 0.000 2.548 228 H HA 0.087 4.643 4.556 -0.000 0.000 0.265 228 H C 0.516 175.806 175.328 -0.064 0.000 0.969 228 H CA 0.216 56.219 56.048 -0.075 0.000 1.155 228 H CB 0.191 29.967 29.762 0.024 0.000 1.394 228 H HN 0.076 nan 8.280 nan 0.000 0.570 229 Q N 2.326 122.156 119.800 0.050 0.000 2.389 229 Q HA 0.082 4.422 4.340 -0.000 0.000 0.244 229 Q C -0.447 175.584 176.000 0.051 0.000 1.056 229 Q CA -0.625 55.211 55.803 0.054 0.000 0.908 229 Q CB 0.309 29.082 28.738 0.058 0.000 1.273 229 Q HN 0.035 nan 8.270 nan 0.000 0.471 230 K N 2.417 122.832 120.400 0.026 0.000 2.436 230 K HA 0.394 4.714 4.320 -0.000 0.000 0.275 230 K C -1.118 175.486 176.600 0.005 0.000 0.999 230 K CA 0.315 56.613 56.287 0.019 0.000 0.980 230 K CB 0.521 33.026 32.500 0.008 0.000 0.919 230 K HN 0.587 nan 8.250 nan 0.000 0.484 231 A N 3.382 126.196 122.820 -0.010 0.000 2.324 231 A HA 0.546 4.866 4.320 -0.000 0.000 0.330 231 A C 0.256 177.693 177.584 -0.246 0.000 1.165 231 A CA -0.207 51.765 52.037 -0.108 0.000 0.813 231 A CB 1.116 20.063 19.000 -0.088 0.000 1.197 231 A HN 0.953 nan 8.150 nan 0.000 0.484 232 V N -0.854 118.863 119.914 -0.328 0.000 3.332 232 V HA 0.299 4.419 4.120 -0.000 0.000 0.263 232 V C 0.681 176.573 176.094 -0.336 0.000 1.562 232 V CA 0.765 62.876 62.300 -0.316 0.000 1.040 232 V CB -0.788 30.977 31.823 -0.096 0.000 0.857 232 V HN 0.831 nan 8.190 nan 0.000 0.428 233 E N 1.690 121.723 120.200 -0.278 0.000 2.860 233 E HA 0.041 4.391 4.350 -0.000 0.000 0.318 233 E C -0.325 176.210 176.600 -0.108 0.000 1.481 233 E CA -0.200 56.120 56.400 -0.133 0.000 1.613 233 E CB -0.781 28.876 29.700 -0.071 0.000 1.279 233 E HN 0.768 nan 8.360 nan 0.000 0.489 234 H N 1.295 120.373 119.070 0.013 0.000 2.690 234 H HA 0.242 4.798 4.556 -0.000 0.000 0.314 234 H C -0.146 175.088 175.328 -0.158 0.000 1.069 234 H CA -0.809 55.187 56.048 -0.087 0.000 1.436 234 H CB 0.638 30.375 29.762 -0.042 0.000 1.462 234 H HN 0.017 nan 8.280 nan 0.000 0.511 235 R N 3.426 123.843 120.500 -0.139 0.000 2.346 235 R HA 0.287 4.626 4.340 -0.000 0.000 0.311 235 R C -1.223 174.779 176.300 -0.497 0.000 0.983 235 R CA -0.650 55.343 56.100 -0.179 0.000 0.880 235 R CB 0.725 31.120 30.300 0.159 0.000 1.100 235 R HN 0.486 nan 8.270 nan 0.000 0.453 236 F N 3.189 122.930 119.950 -0.348 0.000 2.477 236 F HA 0.479 5.006 4.527 -0.000 0.000 0.335 236 F C -0.287 175.110 175.800 -0.671 0.000 1.130 236 F CA -0.687 57.171 58.000 -0.235 0.000 0.948 236 F CB 1.151 40.119 39.000 -0.054 0.000 1.154 236 F HN 0.296 nan 8.300 nan 0.000 0.439 237 F N 0.626 120.659 119.950 0.138 0.000 2.561 237 F HA 0.739 5.266 4.527 -0.000 0.000 0.321 237 F C 0.192 175.779 175.800 -0.356 0.000 1.065 237 F CA -0.910 57.026 58.000 -0.107 0.000 0.934 237 F CB 2.450 41.408 39.000 -0.069 0.000 1.215 237 F HN 0.304 nan 8.300 nan 0.000 0.471 238 T N -0.945 113.404 114.554 -0.343 0.000 2.894 238 T HA 0.374 4.724 4.350 -0.000 0.000 0.309 238 T C 0.281 174.693 174.700 -0.481 0.000 1.208 238 T CA -0.253 61.560 62.100 -0.478 0.000 1.016 238 T CB 1.396 69.796 68.868 -0.780 0.000 1.192 238 T HN 0.772 nan 8.240 nan 0.000 0.491 239 T N 0.442 114.759 114.554 -0.394 0.000 3.086 239 T HA 0.676 5.026 4.350 -0.000 0.000 0.250 239 T C 0.487 174.926 174.700 -0.436 0.000 1.074 239 T CA 0.248 62.104 62.100 -0.408 0.000 0.988 239 T CB 0.100 68.836 68.868 -0.220 0.000 0.988 239 T HN 0.972 nan 8.240 nan 0.000 0.530 240 A N 1.118 123.698 122.820 -0.401 0.000 2.608 240 A HA 0.574 4.893 4.320 -0.000 0.000 0.292 240 A C -0.868 176.687 177.584 -0.048 0.000 1.066 240 A CA -1.001 50.965 52.037 -0.118 0.000 0.676 240 A CB 0.349 19.345 19.000 -0.007 0.000 1.277 240 A HN 0.072 nan 8.150 nan 0.000 0.413 241 N N 0.415 119.164 118.700 0.082 0.000 2.666 241 N HA -0.144 4.596 4.740 -0.000 0.000 0.274 241 N C -1.819 173.740 175.510 0.080 0.000 1.043 241 N CA 1.087 54.188 53.050 0.085 0.000 0.782 241 N CB -0.650 37.878 38.487 0.068 0.000 0.912 241 N HN 0.558 nan 8.380 nan 0.000 0.556 242 P HA -0.119 nan 4.420 nan 0.000 0.221 242 P C 1.017 178.365 177.300 0.080 0.000 1.150 242 P CA 1.160 64.286 63.100 0.045 0.000 0.800 242 P CB 0.421 32.151 31.700 0.049 0.000 0.787 243 E N 0.551 120.786 120.200 0.058 0.000 2.033 243 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 243 E C 2.147 178.752 176.600 0.009 0.000 1.011 243 E CA 1.058 57.473 56.400 0.025 0.000 0.815 243 E CB -1.322 28.388 29.700 0.016 0.000 0.755 243 E HN 0.251 nan 8.360 nan 0.000 0.451 244 I N -0.313 120.266 120.570 0.015 0.000 2.493 244 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 244 I C 1.913 177.991 176.117 -0.064 0.000 1.160 244 I CA 0.721 62.002 61.300 -0.032 0.000 1.445 244 I CB 0.030 38.017 38.000 -0.022 0.000 1.086 244 I HN 0.078 nan 8.210 nan 0.000 0.433 245 F N 1.577 121.441 119.950 -0.144 0.000 2.102 245 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 245 F C 2.566 178.206 175.800 -0.267 0.000 1.105 245 F CA 1.811 59.694 58.000 -0.196 0.000 1.239 245 F CB -0.192 38.724 39.000 -0.141 0.000 0.991 245 F HN 0.113 nan 8.300 nan 0.000 0.474 246 Q N -0.140 119.694 119.800 0.056 0.000 2.119 246 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 246 Q C 2.105 177.983 176.000 -0.203 0.000 0.972 246 Q CA 1.252 57.008 55.803 -0.079 0.000 0.847 246 Q CB -0.314 28.399 28.738 -0.042 0.000 0.903 246 Q HN 0.473 nan 8.270 nan 0.000 0.433 247 E N 0.993 121.081 120.200 -0.186 0.000 2.012 247 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 247 E C 2.098 178.490 176.600 -0.346 0.000 1.007 247 E CA 1.064 57.336 56.400 -0.212 0.000 0.816 247 E CB -0.271 29.331 29.700 -0.163 0.000 0.762 247 E HN 0.378 nan 8.360 nan 0.000 0.451 248 I N 0.964 121.239 120.570 -0.493 0.000 2.226 248 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 248 I C 2.539 178.064 176.117 -0.986 0.000 1.100 248 I CA 1.050 61.846 61.300 -0.840 0.000 1.374 248 I CB -0.422 36.979 38.000 -0.998 0.000 1.057 248 I HN 0.013 nan 8.210 nan 0.000 0.413 249 A N 0.489 122.815 122.820 -0.823 0.000 1.845 249 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 249 A C 2.514 179.818 177.584 -0.467 0.000 1.195 249 A CA 2.258 53.864 52.037 -0.718 0.000 0.616 249 A CB -0.958 17.578 19.000 -0.773 0.000 0.832 249 A HN 0.364 nan 8.150 nan 0.000 0.443 250 S N -0.039 115.437 115.700 -0.373 0.000 2.380 250 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 250 S C 1.809 176.301 174.600 -0.181 0.000 1.043 250 S CA 1.759 59.814 58.200 -0.242 0.000 1.038 250 S CB -0.624 62.465 63.200 -0.184 0.000 0.872 250 S HN 0.515 nan 8.310 nan 0.000 0.456 251 I N -0.199 120.243 120.570 -0.214 0.000 2.142 251 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 251 I C 2.310 178.448 176.117 0.035 0.000 1.078 251 I CA 1.203 62.437 61.300 -0.110 0.000 1.343 251 I CB -0.392 37.520 38.000 -0.147 0.000 1.046 251 I HN 0.362 nan 8.210 nan 0.000 0.405 252 W N 0.697 121.897 121.300 -0.167 0.000 2.355 252 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 252 W C 2.203 178.632 176.519 -0.150 0.000 1.206 252 W CA 0.540 57.790 57.345 -0.159 0.000 1.284 252 W CB -1.209 28.131 29.460 -0.200 0.000 1.145 252 W HN 0.108 nan 8.180 nan 0.000 0.502 253 L N 0.556 121.803 121.223 0.040 0.000 2.610 253 L HA -0.004 4.336 4.340 -0.000 0.000 0.232 253 L C 1.214 178.072 176.870 -0.020 0.000 1.149 253 L CA 0.825 55.650 54.840 -0.024 0.000 0.872 253 L CB -1.139 40.855 42.059 -0.109 0.000 0.992 253 L HN -0.021 nan 8.230 nan 0.000 0.447 254 K N 0.672 121.062 120.400 -0.016 0.000 3.035 254 K HA -0.244 4.076 4.320 -0.000 0.000 0.262 254 K C -0.101 176.484 176.600 -0.025 0.000 1.024 254 K CA 0.820 57.098 56.287 -0.015 0.000 0.748 254 K CB -1.372 31.128 32.500 0.000 0.000 1.247 254 K HN 0.684 nan 8.250 nan 0.000 0.482 255 Q N -1.407 118.364 119.800 -0.049 0.000 2.438 255 Q HA 0.377 4.717 4.340 -0.000 0.000 0.272 255 Q C -1.607 174.348 176.000 -0.075 0.000 0.994 255 Q CA -1.421 54.357 55.803 -0.042 0.000 0.887 255 Q CB 1.040 29.770 28.738 -0.013 0.000 1.432 255 Q HN -0.058 nan 8.270 nan 0.000 0.392 256 K N 2.549 122.913 120.400 -0.060 0.000 2.351 256 K HA 0.237 4.557 4.320 -0.000 0.000 0.287 256 K C -0.096 176.454 176.600 -0.083 0.000 1.068 256 K CA 0.100 56.342 56.287 -0.076 0.000 0.998 256 K CB -0.564 31.907 32.500 -0.049 0.000 0.968 256 K HN 0.565 nan 8.250 nan 0.000 0.464 257 I N -1.213 119.263 120.570 -0.157 0.000 2.498 257 I HA 0.379 4.549 4.170 -0.000 0.000 0.301 257 I C -0.287 175.747 176.117 -0.138 0.000 0.984 257 I CA -0.532 60.655 61.300 -0.188 0.000 1.204 257 I CB 1.452 39.136 38.000 -0.527 0.000 1.362 257 I HN 0.341 nan 8.210 nan 0.000 0.471 258 N N 4.588 123.264 118.700 -0.040 0.000 2.425 258 N HA 0.380 5.120 4.740 -0.000 0.000 0.268 258 N C -1.335 174.166 175.510 -0.014 0.000 0.991 258 N CA -0.310 52.728 53.050 -0.020 0.000 0.931 258 N CB 1.637 40.128 38.487 0.007 0.000 1.130 258 N HN 0.577 nan 8.380 nan 0.000 0.493 259 V N 2.766 122.652 119.914 -0.046 0.000 2.481 259 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 259 V C 0.437 176.457 176.094 -0.124 0.000 1.042 259 V CA -0.731 61.507 62.300 -0.104 0.000 0.928 259 V CB 1.432 33.191 31.823 -0.108 0.000 0.986 259 V HN 0.601 nan 8.190 nan 0.000 0.462 260 E N 2.891 122.960 120.200 -0.218 0.000 2.151 260 E HA 0.262 4.612 4.350 -0.000 0.000 0.275 260 E C -0.922 175.700 176.600 0.037 0.000 0.936 260 E CA -0.713 55.653 56.400 -0.057 0.000 0.777 260 E CB 0.854 30.534 29.700 -0.033 0.000 1.108 260 E HN 0.788 nan 8.360 nan 0.000 0.401 261 H N 4.217 123.288 119.070 0.003 0.000 2.580 261 H HA 0.332 4.888 4.556 -0.000 0.000 0.322 261 H C -0.706 174.647 175.328 0.041 0.000 1.082 261 H CA -0.191 55.851 56.048 -0.011 0.000 1.383 261 H CB 0.727 30.474 29.762 -0.025 0.000 1.450 261 H HN 0.353 nan 8.280 nan 0.000 0.505 262 V N 2.474 122.445 119.914 0.095 0.000 3.141 262 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 262 V C -0.369 175.754 176.094 0.048 0.000 1.157 262 V CA -0.855 61.508 62.300 0.105 0.000 1.041 262 V CB 2.078 33.879 31.823 -0.037 0.000 1.071 262 V HN 0.732 nan 8.190 nan 0.000 0.441 263 T N 3.363 117.939 114.554 0.037 0.000 2.809 263 T HA 0.681 5.031 4.350 -0.000 0.000 0.284 263 T C -0.247 174.439 174.700 -0.022 0.000 0.992 263 T CA -0.262 61.846 62.100 0.015 0.000 0.957 263 T CB 0.928 69.823 68.868 0.045 0.000 0.942 263 T HN 0.658 nan 8.240 nan 0.000 0.439 264 L N 0.000 121.190 121.223 -0.055 0.000 2.949 264 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 264 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 264 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502