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 2h15_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.355 175.328 0.045 0.000 0.993 4 H CA 0.000 56.069 56.048 0.034 0.000 1.023 4 H CB 0.000 29.764 29.762 0.004 0.000 1.292 5 W N 1.515 122.935 121.300 0.199 0.000 2.202 5 W HA 0.546 5.196 4.660 -0.017 0.000 0.332 5 W C -0.487 176.057 176.519 0.041 0.000 1.263 5 W CA 0.181 57.574 57.345 0.080 0.000 1.223 5 W CB 0.169 29.519 29.460 -0.183 0.000 1.128 5 W HN 0.700 nan 8.180 nan 0.000 0.573 6 G N 1.580 110.521 108.800 0.235 0.000 2.793 6 G HA2 0.373 4.298 3.960 -0.058 0.000 0.248 6 G HA3 0.373 4.298 3.960 -0.058 0.000 0.248 6 G C -1.630 173.283 174.900 0.022 0.000 1.198 6 G CA -0.650 44.390 45.100 -0.100 0.000 0.865 6 G HN 0.484 nan 8.290 nan 0.000 0.534 7 Y N 0.699 121.018 120.300 0.031 0.000 2.588 7 Y HA 0.430 4.938 4.550 -0.070 0.000 0.247 7 Y C 1.635 177.485 175.900 -0.084 0.000 1.157 7 Y CA -0.158 57.955 58.100 0.021 0.000 1.215 7 Y CB 1.062 39.527 38.460 0.008 0.000 1.245 7 Y HN 0.635 nan 8.280 nan 0.000 0.534 8 G N 0.219 109.027 108.800 0.014 0.000 2.621 8 G HA2 0.087 4.012 3.960 -0.058 0.000 0.271 8 G HA3 0.087 4.012 3.960 -0.058 0.000 0.271 8 G C 0.858 175.732 174.900 -0.043 0.000 1.236 8 G CA -0.295 44.802 45.100 -0.004 0.000 0.958 8 G HN 0.135 nan 8.290 nan 0.000 0.512 9 K N -1.022 119.312 120.400 -0.110 0.000 2.103 9 K HA -0.141 4.145 4.320 -0.058 0.000 0.207 9 K C 1.963 178.371 176.600 -0.320 0.000 1.048 9 K CA 1.915 58.044 56.287 -0.263 0.000 0.930 9 K CB -0.281 31.954 32.500 -0.443 0.000 0.716 9 K HN 0.665 nan 8.250 nan 0.000 0.444 10 H N -1.447 117.603 119.070 -0.032 0.000 2.592 10 H HA 0.148 4.668 4.556 -0.060 0.000 0.265 10 H C 0.288 175.303 175.328 -0.521 0.000 0.955 10 H CA 0.825 56.741 56.048 -0.220 0.000 1.175 10 H CB 0.287 29.966 29.762 -0.138 0.000 1.433 10 H HN 0.385 nan 8.280 nan 0.000 0.537 11 N N -0.382 118.234 118.700 -0.140 0.000 2.184 11 N HA 0.116 4.821 4.740 -0.058 0.000 0.234 11 N C 0.597 176.240 175.510 0.222 0.000 1.282 11 N CA 0.205 53.240 53.050 -0.025 0.000 0.877 11 N CB 0.092 38.611 38.487 0.054 0.000 1.184 11 N HN 0.167 nan 8.380 nan 0.000 0.510 12 G N 1.136 110.000 108.800 0.107 0.000 2.510 12 G HA2 0.350 4.275 3.960 -0.058 0.000 0.280 12 G HA3 0.350 4.275 3.960 -0.058 0.000 0.280 12 G C -1.546 172.893 174.900 -0.768 0.000 1.386 12 G CA -1.313 43.718 45.100 -0.115 0.000 1.047 12 G HN -0.112 nan 8.290 nan 0.000 0.527 13 P HA -0.172 nan 4.420 nan 0.000 0.218 13 P C 1.764 178.599 177.300 -0.774 0.000 1.150 13 P CA 1.700 63.798 63.100 -1.670 0.000 0.841 13 P CB 0.137 31.228 31.700 -1.015 0.000 0.784 14 E N -1.516 118.415 120.200 -0.447 0.000 2.418 14 E HA -0.203 4.112 4.350 -0.058 0.000 0.197 14 E C 1.198 177.689 176.600 -0.182 0.000 1.026 14 E CA 1.240 57.478 56.400 -0.270 0.000 0.862 14 E CB -0.857 28.670 29.700 -0.288 0.000 0.799 14 E HN 0.460 nan 8.360 nan 0.000 0.518 15 H N -1.587 117.441 119.070 -0.069 0.000 2.740 15 H HA 0.063 4.585 4.556 -0.056 0.000 0.265 15 H C 1.033 176.437 175.328 0.127 0.000 0.978 15 H CA 0.006 56.076 56.048 0.037 0.000 1.198 15 H CB 0.070 29.868 29.762 0.061 0.000 1.467 15 H HN 0.207 nan 8.280 nan 0.000 0.511 16 W N 1.888 123.281 121.300 0.154 0.000 2.374 16 W HA -0.138 4.488 4.660 -0.057 0.000 0.288 16 W C 2.404 179.009 176.519 0.144 0.000 1.218 16 W CA 1.417 58.853 57.345 0.151 0.000 1.245 16 W CB -1.136 28.355 29.460 0.052 0.000 1.126 16 W HN 0.566 nan 8.180 nan 0.000 0.545 17 H N -0.742 118.507 119.070 0.299 0.000 2.456 17 H HA -0.043 4.478 4.556 -0.057 0.000 0.296 17 H C 1.838 177.235 175.328 0.115 0.000 1.079 17 H CA 1.866 58.023 56.048 0.182 0.000 1.322 17 H CB -0.625 29.193 29.762 0.094 0.000 1.388 17 H HN 0.017 nan 8.280 nan 0.000 0.538 18 K N 0.121 120.197 120.400 -0.540 0.000 2.026 18 K HA -0.117 4.169 4.320 -0.058 0.000 0.208 18 K C 1.372 177.842 176.600 -0.216 0.000 1.048 18 K CA 1.543 57.608 56.287 -0.370 0.000 0.929 18 K CB 0.083 32.381 32.500 -0.337 0.000 0.713 18 K HN 0.358 nan 8.250 nan 0.000 0.439 19 D N -0.670 119.576 120.400 -0.256 0.000 2.249 19 D HA 0.003 4.609 4.640 -0.058 0.000 0.205 19 D C -0.231 175.541 176.300 -0.880 0.000 0.962 19 D CA 0.835 54.480 54.000 -0.592 0.000 0.860 19 D CB 0.356 40.666 40.800 -0.816 0.000 0.955 19 D HN 0.042 nan 8.370 nan 0.000 0.505 20 F N 0.149 120.096 119.950 -0.005 0.000 2.686 20 F HA 0.289 4.780 4.527 -0.059 0.000 0.365 20 F C -1.752 174.076 175.800 0.046 0.000 1.196 20 F CA -2.008 55.989 58.000 -0.006 0.000 1.198 20 F CB 1.782 40.744 39.000 -0.063 0.000 1.454 20 F HN -0.236 nan 8.300 nan 0.000 0.539 21 P HA -0.185 nan 4.420 nan 0.000 0.220 21 P C 1.968 179.355 177.300 0.145 0.000 1.144 21 P CA 1.261 64.447 63.100 0.143 0.000 0.800 21 P CB 0.559 32.308 31.700 0.082 0.000 0.772 22 I N -0.781 119.874 120.570 0.140 0.000 2.850 22 I HA -0.217 3.918 4.170 -0.058 0.000 0.266 22 I C 1.931 178.121 176.117 0.122 0.000 1.257 22 I CA 0.587 61.954 61.300 0.111 0.000 1.465 22 I CB -0.220 37.835 38.000 0.091 0.000 1.091 22 I HN -0.107 nan 8.210 nan 0.000 0.467 23 A N 0.489 123.413 122.820 0.172 0.000 1.986 23 A HA -0.234 4.052 4.320 -0.058 0.000 0.220 23 A C 1.953 179.611 177.584 0.125 0.000 1.171 23 A CA 1.543 53.690 52.037 0.184 0.000 0.640 23 A CB -0.332 18.840 19.000 0.286 0.000 0.811 23 A HN 0.461 nan 8.150 nan 0.000 0.451 24 K N -0.109 120.351 120.400 0.101 0.000 2.570 24 K HA 0.262 4.548 4.320 -0.058 0.000 0.210 24 K C 0.880 177.508 176.600 0.046 0.000 1.048 24 K CA 0.056 56.371 56.287 0.046 0.000 1.167 24 K CB 0.495 33.000 32.500 0.009 0.000 0.892 24 K HN 0.409 nan 8.250 nan 0.000 0.480 25 G N 0.666 109.504 108.800 0.064 0.000 2.516 25 G HA2 -0.014 3.911 3.960 -0.058 0.000 0.276 25 G HA3 -0.014 3.911 3.960 -0.058 0.000 0.276 25 G C 0.508 175.441 174.900 0.055 0.000 1.390 25 G CA -0.311 44.824 45.100 0.060 0.000 1.050 25 G HN 0.095 nan 8.290 nan 0.000 0.519 26 E N -0.627 119.608 120.200 0.058 0.000 2.447 26 E HA 0.013 4.328 4.350 -0.058 0.000 0.195 26 E C 1.250 177.899 176.600 0.081 0.000 1.028 26 E CA 0.277 56.712 56.400 0.058 0.000 0.876 26 E CB 0.364 30.094 29.700 0.050 0.000 0.885 26 E HN 0.635 nan 8.360 nan 0.000 0.500 27 R N 0.456 121.016 120.500 0.100 0.000 2.647 27 R HA 0.274 4.579 4.340 -0.058 0.000 0.295 27 R C -0.155 176.252 176.300 0.178 0.000 1.267 27 R CA -0.408 55.780 56.100 0.147 0.000 1.386 27 R CB 0.310 30.696 30.300 0.144 0.000 1.309 27 R HN -0.233 nan 8.270 nan 0.000 0.692 28 Q N 0.903 120.794 119.800 0.152 0.000 2.306 28 Q HA 0.388 4.693 4.340 -0.058 0.000 0.241 28 Q C -0.425 175.687 176.000 0.187 0.000 0.948 28 Q CA -0.087 55.809 55.803 0.155 0.000 0.886 28 Q CB 2.057 30.860 28.738 0.108 0.000 1.227 28 Q HN 0.341 nan 8.270 nan 0.000 0.457 29 S N 1.974 117.784 115.700 0.183 0.000 2.599 29 S HA 0.641 5.076 4.470 -0.058 0.000 0.294 29 S C -2.357 172.237 174.600 -0.009 0.000 1.094 29 S CA -1.136 57.120 58.200 0.094 0.000 0.931 29 S CB 2.066 65.362 63.200 0.160 0.000 1.093 29 S HN 0.444 nan 8.310 nan 0.000 0.488 30 P HA 0.460 nan 4.420 nan 0.000 0.279 30 P C -0.859 176.268 177.300 -0.288 0.000 1.282 30 P CA -0.404 62.356 63.100 -0.567 0.000 0.788 30 P CB 0.525 31.711 31.700 -0.857 0.000 1.139 31 V N -4.007 115.725 119.914 -0.302 0.000 3.130 31 V HA 0.569 4.654 4.120 -0.058 0.000 0.310 31 V C -0.844 175.169 176.094 -0.136 0.000 1.158 31 V CA -1.087 61.085 62.300 -0.213 0.000 1.029 31 V CB 1.515 33.118 31.823 -0.367 0.000 1.057 31 V HN 0.432 nan 8.190 nan 0.000 0.436 32 D N 0.905 121.227 120.400 -0.130 0.000 2.304 32 D HA 0.432 5.037 4.640 -0.058 0.000 0.250 32 D C -0.359 175.833 176.300 -0.179 0.000 1.107 32 D CA -0.079 53.855 54.000 -0.111 0.000 0.885 32 D CB 0.934 41.676 40.800 -0.096 0.000 1.192 32 D HN 0.650 nan 8.370 nan 0.000 0.436 33 I N 3.186 123.627 120.570 -0.216 0.000 2.287 33 I HA 0.138 4.273 4.170 -0.058 0.000 0.290 33 I C -0.133 175.766 176.117 -0.363 0.000 1.069 33 I CA -0.515 60.552 61.300 -0.388 0.000 1.237 33 I CB 0.964 38.563 38.000 -0.667 0.000 1.418 33 I HN 0.394 nan 8.210 nan 0.000 0.481 34 D N 4.191 124.438 120.400 -0.255 0.000 2.352 34 D HA 0.035 4.640 4.640 -0.058 0.000 0.245 34 D C 1.588 177.780 176.300 -0.181 0.000 1.224 34 D CA -0.089 53.815 54.000 -0.160 0.000 0.879 34 D CB 1.013 41.767 40.800 -0.075 0.000 1.057 34 D HN 0.647 nan 8.370 nan 0.000 0.491 35 T N 1.069 115.498 114.554 -0.209 0.000 2.929 35 T HA -0.199 4.116 4.350 -0.058 0.000 0.271 35 T C 1.379 175.963 174.700 -0.193 0.000 1.085 35 T CA 0.970 62.955 62.100 -0.193 0.000 1.125 35 T CB -0.166 68.616 68.868 -0.143 0.000 0.874 35 T HN 0.492 nan 8.240 nan 0.000 0.494 36 H N 0.357 119.441 119.070 0.023 0.000 2.551 36 H HA 0.219 4.741 4.556 -0.058 0.000 0.266 36 H C 1.659 176.996 175.328 0.015 0.000 0.964 36 H CA 1.160 57.226 56.048 0.030 0.000 1.180 36 H CB 0.258 30.030 29.762 0.018 0.000 1.408 36 H HN 0.465 nan 8.280 nan 0.000 0.563 37 T N -0.219 114.379 114.554 0.073 0.000 3.015 37 T HA 0.250 4.565 4.350 -0.058 0.000 0.250 37 T C 1.156 175.869 174.700 0.022 0.000 1.057 37 T CA 0.182 62.306 62.100 0.040 0.000 1.066 37 T CB 0.277 69.152 68.868 0.011 0.000 0.959 37 T HN 0.288 nan 8.240 nan 0.000 0.488 38 A N 2.042 124.867 122.820 0.008 0.000 2.498 38 A HA 0.436 4.721 4.320 -0.058 0.000 0.239 38 A C 0.247 177.861 177.584 0.050 0.000 1.068 38 A CA 0.126 52.188 52.037 0.042 0.000 0.766 38 A CB 0.150 19.206 19.000 0.093 0.000 1.003 38 A HN 0.296 nan 8.150 nan 0.000 0.497 39 K N 1.684 122.107 120.400 0.038 0.000 2.324 39 K HA 0.353 4.638 4.320 -0.058 0.000 0.253 39 K C -1.133 175.455 176.600 -0.020 0.000 0.932 39 K CA -0.643 55.655 56.287 0.019 0.000 0.799 39 K CB 1.181 33.691 32.500 0.016 0.000 1.154 39 K HN 0.720 nan 8.250 nan 0.000 0.425 40 Y N 2.937 123.153 120.300 -0.139 0.000 2.620 40 Y HA -0.019 4.496 4.550 -0.058 0.000 0.330 40 Y C -0.326 175.509 175.900 -0.108 0.000 1.186 40 Y CA 0.378 58.365 58.100 -0.188 0.000 1.467 40 Y CB 0.637 38.993 38.460 -0.173 0.000 1.262 40 Y HN 0.514 nan 8.280 nan 0.000 0.550 41 D N 8.529 128.442 120.400 -0.811 0.000 2.441 41 D HA 0.278 4.884 4.640 -0.058 0.000 0.231 41 D C -2.154 173.610 176.300 -0.893 0.000 1.073 41 D CA -2.534 51.084 54.000 -0.636 0.000 0.850 41 D CB 1.850 42.474 40.800 -0.295 0.000 1.062 41 D HN 0.365 nan 8.370 nan 0.000 0.524 42 P HA -0.076 nan 4.420 nan 0.000 0.226 42 P C 1.138 178.318 177.300 -0.201 0.000 1.153 42 P CA 0.678 63.523 63.100 -0.425 0.000 0.777 42 P CB 0.239 31.859 31.700 -0.134 0.000 0.794 43 S N -1.836 113.758 115.700 -0.177 0.000 2.562 43 S HA 0.033 4.468 4.470 -0.058 0.000 0.221 43 S C 0.789 175.349 174.600 -0.067 0.000 0.975 43 S CA -0.001 58.145 58.200 -0.090 0.000 0.918 43 S CB -0.851 62.309 63.200 -0.066 0.000 0.772 43 S HN -0.103 nan 8.310 nan 0.000 0.531 44 L N 3.072 124.238 121.223 -0.094 0.000 2.418 44 L HA 0.395 4.700 4.340 -0.058 0.000 0.274 44 L C 0.334 177.206 176.870 0.003 0.000 1.135 44 L CA 0.288 55.112 54.840 -0.026 0.000 0.870 44 L CB 0.240 42.281 42.059 -0.030 0.000 1.154 44 L HN 0.213 nan 8.230 nan 0.000 0.462 45 K N 5.011 125.424 120.400 0.023 0.000 2.138 45 K HA 0.309 4.595 4.320 -0.058 0.000 0.251 45 K C -2.138 174.491 176.600 0.049 0.000 1.015 45 K CA -1.388 54.913 56.287 0.023 0.000 0.917 45 K CB -0.002 32.502 32.500 0.006 0.000 1.021 45 K HN 0.386 nan 8.250 nan 0.000 0.485 46 P HA -0.082 nan 4.420 nan 0.000 0.265 46 P C -0.726 176.591 177.300 0.028 0.000 1.187 46 P CA 0.122 63.248 63.100 0.044 0.000 0.766 46 P CB 0.427 32.137 31.700 0.016 0.000 0.820 47 L N 2.218 123.470 121.223 0.048 0.000 2.349 47 L HA 0.299 4.605 4.340 -0.058 0.000 0.275 47 L C 0.303 177.121 176.870 -0.088 0.000 1.115 47 L CA 0.011 54.824 54.840 -0.045 0.000 0.820 47 L CB 0.849 42.877 42.059 -0.051 0.000 1.135 47 L HN 0.348 nan 8.230 nan 0.000 0.445 48 S N 3.898 119.515 115.700 -0.138 0.000 2.669 48 S HA 0.462 4.897 4.470 -0.058 0.000 0.315 48 S C -0.844 173.625 174.600 -0.219 0.000 1.106 48 S CA -0.605 57.508 58.200 -0.144 0.000 1.107 48 S CB 0.965 64.101 63.200 -0.107 0.000 0.990 48 S HN 0.327 nan 8.310 nan 0.000 0.471 49 V N 5.085 124.836 119.914 -0.273 0.000 2.328 49 V HA 0.468 4.553 4.120 -0.058 0.000 0.278 49 V C -0.110 175.733 176.094 -0.418 0.000 1.021 49 V CA -0.541 61.481 62.300 -0.462 0.000 0.838 49 V CB 1.199 32.688 31.823 -0.556 0.000 0.999 49 V HN 0.868 nan 8.190 nan 0.000 0.447 50 S N 4.732 120.236 115.700 -0.327 0.000 2.406 50 S HA 0.457 4.893 4.470 -0.058 0.000 0.224 50 S C 0.049 174.694 174.600 0.076 0.000 1.426 50 S CA -0.452 57.677 58.200 -0.119 0.000 1.179 50 S CB 0.105 63.271 63.200 -0.056 0.000 1.042 50 S HN 0.750 nan 8.310 nan 0.000 0.479 51 Y N 1.196 121.480 120.300 -0.027 0.000 2.507 51 Y HA 0.008 4.525 4.550 -0.055 0.000 0.254 51 Y C 1.786 177.684 175.900 -0.003 0.000 1.171 51 Y CA -0.671 57.416 58.100 -0.021 0.000 1.238 51 Y CB 0.392 38.836 38.460 -0.027 0.000 1.148 51 Y HN 0.554 nan 8.280 nan 0.000 0.525 52 D N 0.628 121.110 120.400 0.138 0.000 2.116 52 D HA -0.263 4.343 4.640 -0.058 0.000 0.193 52 D C 0.850 177.194 176.300 0.073 0.000 0.998 52 D CA 1.375 55.423 54.000 0.079 0.000 0.836 52 D CB -0.394 40.432 40.800 0.043 0.000 0.951 52 D HN 0.404 nan 8.370 nan 0.000 0.449 53 Q N 0.458 120.304 119.800 0.077 0.000 2.228 53 Q HA 0.403 4.708 4.340 -0.058 0.000 0.211 53 Q C 0.062 176.119 176.000 0.095 0.000 0.890 53 Q CA -0.379 55.466 55.803 0.070 0.000 0.953 53 Q CB 0.719 29.489 28.738 0.055 0.000 1.053 53 Q HN 0.284 nan 8.270 nan 0.000 0.471 54 A N 0.976 123.866 122.820 0.116 0.000 2.511 54 A HA 0.155 4.440 4.320 -0.058 0.000 0.242 54 A C 0.155 177.891 177.584 0.253 0.000 1.069 54 A CA 0.387 52.525 52.037 0.168 0.000 0.763 54 A CB 0.299 19.363 19.000 0.107 0.000 1.001 54 A HN 0.138 nan 8.150 nan 0.000 0.498 55 T N 2.836 117.593 114.554 0.338 0.000 3.155 55 T HA 0.396 4.711 4.350 -0.058 0.000 0.384 55 T C 0.362 175.175 174.700 0.188 0.000 1.351 55 T CA -0.007 62.226 62.100 0.223 0.000 1.198 55 T CB 0.023 68.979 68.868 0.147 0.000 1.106 55 T HN 0.918 nan 8.240 nan 0.000 0.564 56 S N 2.704 118.379 115.700 -0.042 0.000 2.584 56 S HA 0.473 4.909 4.470 -0.058 0.000 0.270 56 S C 0.878 175.336 174.600 -0.237 0.000 1.346 56 S CA -0.724 57.147 58.200 -0.549 0.000 1.018 56 S CB 0.918 63.801 63.200 -0.528 0.000 0.899 56 S HN 0.547 nan 8.310 nan 0.000 0.542 57 L N 0.155 121.232 121.223 -0.244 0.000 2.638 57 L HA 0.390 4.695 4.340 -0.058 0.000 0.195 57 L C 0.593 177.432 176.870 -0.052 0.000 1.065 57 L CA -0.154 54.627 54.840 -0.100 0.000 0.859 57 L CB 0.088 42.106 42.059 -0.067 0.000 1.269 57 L HN 0.872 nan 8.230 nan 0.000 0.484 58 R N -0.514 119.948 120.500 -0.064 0.000 2.712 58 R HA 0.565 4.870 4.340 -0.058 0.000 0.272 58 R C -1.467 174.777 176.300 -0.094 0.000 1.032 58 R CA -0.590 55.500 56.100 -0.017 0.000 0.874 58 R CB 1.674 31.952 30.300 -0.037 0.000 1.256 58 R HN -0.006 nan 8.270 nan 0.000 0.468 59 I N 1.597 122.081 120.570 -0.144 0.000 2.474 59 I HA 0.608 4.743 4.170 -0.058 0.000 0.294 59 I C -1.585 174.433 176.117 -0.166 0.000 1.005 59 I CA -1.512 59.618 61.300 -0.284 0.000 1.113 59 I CB 1.834 39.444 38.000 -0.650 0.000 1.289 59 I HN 0.692 nan 8.210 nan 0.000 0.436 60 L N 7.950 129.115 121.223 -0.097 0.000 2.438 60 L HA 0.487 4.792 4.340 -0.058 0.000 0.270 60 L C -1.165 175.718 176.870 0.021 0.000 0.972 60 L CA -0.334 54.479 54.840 -0.046 0.000 0.831 60 L CB 1.594 43.629 42.059 -0.041 0.000 1.273 60 L HN 0.590 nan 8.230 nan 0.000 0.405 61 N N 3.299 122.006 118.700 0.011 0.000 2.401 61 N HA 0.121 4.827 4.740 -0.058 0.000 0.255 61 N C -0.064 175.453 175.510 0.011 0.000 1.110 61 N CA 0.005 53.086 53.050 0.051 0.000 0.949 61 N CB 0.595 39.096 38.487 0.024 0.000 1.110 61 N HN 0.763 nan 8.380 nan 0.000 0.490 62 N N 3.232 121.942 118.700 0.017 0.000 2.251 62 N HA 0.127 4.833 4.740 -0.058 0.000 0.217 62 N C 0.960 176.353 175.510 -0.195 0.000 1.124 62 N CA 0.299 53.326 53.050 -0.037 0.000 0.843 62 N CB -0.113 38.393 38.487 0.032 0.000 1.024 62 N HN 0.649 nan 8.380 nan 0.000 0.501 63 G N 0.134 108.833 108.800 -0.168 0.000 2.205 63 G HA2 -0.317 3.608 3.960 -0.058 0.000 0.261 63 G HA3 -0.317 3.608 3.960 -0.058 0.000 0.261 63 G C 0.639 175.349 174.900 -0.317 0.000 0.980 63 G CA 0.708 45.641 45.100 -0.279 0.000 0.632 63 G HN 0.576 nan 8.290 nan 0.000 0.533 64 H N -0.728 118.433 119.070 0.152 0.000 2.545 64 H HA 0.646 5.205 4.556 0.005 0.000 0.251 64 H C 1.416 176.887 175.328 0.239 0.000 0.934 64 H CA 1.272 57.483 56.048 0.272 0.000 1.116 64 H CB 0.462 30.347 29.762 0.205 0.000 1.439 64 H HN 0.974 nan 8.280 nan 0.000 0.445 65 A N 0.925 123.880 122.820 0.224 0.000 2.765 65 A HA 0.536 4.822 4.320 -0.058 0.000 0.305 65 A C -1.673 176.021 177.584 0.183 0.000 1.229 65 A CA -0.649 51.462 52.037 0.122 0.000 0.653 65 A CB 0.471 19.439 19.000 -0.053 0.000 1.375 65 A HN 0.114 nan 8.150 nan 0.000 0.540 66 F N -0.185 119.873 119.950 0.179 0.000 2.508 66 F HA 0.750 5.229 4.527 -0.080 0.000 0.325 66 F C -0.598 175.223 175.800 0.036 0.000 1.090 66 F CA -1.007 57.011 58.000 0.030 0.000 0.945 66 F CB 1.101 40.047 39.000 -0.090 0.000 1.156 66 F HN 0.460 nan 8.300 nan 0.000 0.463 67 N N 1.698 120.446 118.700 0.081 0.000 2.400 67 N HA 0.561 5.266 4.740 -0.058 0.000 0.288 67 N C -1.577 173.846 175.510 -0.145 0.000 1.024 67 N CA -0.986 52.044 53.050 -0.034 0.000 0.894 67 N CB 2.475 40.941 38.487 -0.035 0.000 1.173 67 N HN 0.447 nan 8.380 nan 0.000 0.487 68 V N 2.213 121.876 119.914 -0.418 0.000 2.383 68 V HA 0.194 4.279 4.120 -0.058 0.000 0.275 68 V C 0.026 175.889 176.094 -0.384 0.000 1.036 68 V CA -0.400 61.548 62.300 -0.587 0.000 0.889 68 V CB 0.831 31.969 31.823 -1.142 0.000 0.985 68 V HN 0.677 nan 8.190 nan 0.000 0.459 69 E N 3.887 123.918 120.200 -0.281 0.000 2.222 69 E HA 0.673 4.988 4.350 -0.058 0.000 0.272 69 E C -1.367 175.095 176.600 -0.230 0.000 0.982 69 E CA -0.406 55.928 56.400 -0.110 0.000 0.842 69 E CB 1.857 31.511 29.700 -0.078 0.000 1.144 69 E HN 0.494 nan 8.360 nan 0.000 0.397 70 F N 0.355 120.301 119.950 -0.007 0.000 2.593 70 F HA 0.186 4.679 4.527 -0.057 0.000 0.320 70 F C -0.007 175.821 175.800 0.048 0.000 1.060 70 F CA -1.135 56.884 58.000 0.032 0.000 0.940 70 F CB 1.391 40.409 39.000 0.030 0.000 1.268 70 F HN 0.315 nan 8.300 nan 0.000 0.475 71 D N 1.388 121.930 120.400 0.236 0.000 2.344 71 D HA 0.074 4.679 4.640 -0.058 0.000 0.253 71 D C 0.080 176.503 176.300 0.206 0.000 1.255 71 D CA -0.143 53.962 54.000 0.175 0.000 0.894 71 D CB 0.366 41.239 40.800 0.121 0.000 1.067 71 D HN 0.521 nan 8.370 nan 0.000 0.492 72 D N 1.182 121.722 120.400 0.234 0.000 2.463 72 D HA -0.056 4.549 4.640 -0.058 0.000 0.224 72 D C 0.654 177.135 176.300 0.302 0.000 1.174 72 D CA -0.192 53.981 54.000 0.290 0.000 0.829 72 D CB -0.389 40.718 40.800 0.512 0.000 0.993 72 D HN 0.179 nan 8.370 nan 0.000 0.497 73 S N -1.314 114.510 115.700 0.206 0.000 2.631 73 S HA 0.157 4.593 4.470 -0.058 0.000 0.217 73 S C 0.501 175.178 174.600 0.128 0.000 0.958 73 S CA -0.286 58.020 58.200 0.176 0.000 0.920 73 S CB -0.079 63.195 63.200 0.124 0.000 0.776 73 S HN 0.282 nan 8.310 nan 0.000 0.517 74 Q N -0.213 119.650 119.800 0.104 0.000 2.633 74 Q HA 0.251 4.556 4.340 -0.058 0.000 0.289 74 Q C -1.970 174.043 176.000 0.023 0.000 0.940 74 Q CA -0.883 54.954 55.803 0.056 0.000 0.785 74 Q CB 0.964 29.731 28.738 0.049 0.000 1.467 74 Q HN 0.025 nan 8.270 nan 0.000 0.401 75 D N 1.888 122.282 120.400 -0.010 0.000 2.598 75 D HA 0.017 4.622 4.640 -0.058 0.000 0.231 75 D C 0.143 176.444 176.300 0.001 0.000 1.127 75 D CA 0.723 54.703 54.000 -0.033 0.000 1.126 75 D CB 0.306 41.080 40.800 -0.045 0.000 1.124 75 D HN 0.283 nan 8.370 nan 0.000 0.485 76 K N 0.403 120.816 120.400 0.022 0.000 2.118 76 K HA 0.229 4.514 4.320 -0.058 0.000 0.214 76 K C 0.797 177.433 176.600 0.060 0.000 1.023 76 K CA 0.152 56.467 56.287 0.047 0.000 0.948 76 K CB 0.239 32.781 32.500 0.071 0.000 0.851 76 K HN 0.132 nan 8.250 nan 0.000 0.455 77 A N 2.282 125.138 122.820 0.059 0.000 2.279 77 A HA 0.433 4.718 4.320 -0.058 0.000 0.306 77 A C -0.328 177.347 177.584 0.152 0.000 1.300 77 A CA -0.517 51.596 52.037 0.126 0.000 0.925 77 A CB 0.022 18.983 19.000 -0.066 0.000 1.152 77 A HN 0.186 nan 8.150 nan 0.000 0.544 78 V N 1.325 121.342 119.914 0.171 0.000 2.914 78 V HA 0.770 4.856 4.120 -0.058 0.000 0.314 78 V C -0.650 175.454 176.094 0.018 0.000 1.084 78 V CA -1.005 61.349 62.300 0.090 0.000 0.963 78 V CB 1.758 33.577 31.823 -0.008 0.000 1.025 78 V HN 0.738 nan 8.190 nan 0.000 0.432 79 L N 3.907 125.084 121.223 -0.078 0.000 2.322 79 L HA 0.746 5.051 4.340 -0.058 0.000 0.281 79 L C -0.167 176.603 176.870 -0.167 0.000 1.014 79 L CA -0.447 54.227 54.840 -0.277 0.000 0.815 79 L CB 1.644 43.315 42.059 -0.648 0.000 1.247 79 L HN 1.096 nan 8.230 nan 0.000 0.421 80 K N 2.742 123.041 120.400 -0.168 0.000 2.466 80 K HA 0.871 5.156 4.320 -0.058 0.000 0.277 80 K C -0.118 176.403 176.600 -0.132 0.000 1.039 80 K CA -0.168 56.054 56.287 -0.108 0.000 0.904 80 K CB 1.750 34.219 32.500 -0.052 0.000 1.506 80 K HN 0.651 nan 8.250 nan 0.000 0.441 81 G N -0.545 108.203 108.800 -0.086 0.000 2.642 81 G HA2 0.159 4.084 3.960 -0.058 0.000 0.231 81 G HA3 0.159 4.084 3.960 -0.058 0.000 0.231 81 G C 0.599 175.446 174.900 -0.090 0.000 1.338 81 G CA 0.388 45.446 45.100 -0.069 0.000 0.883 81 G HN 1.815 nan 8.290 nan 0.000 0.570 82 G N -0.757 108.027 108.800 -0.027 0.000 2.611 82 G HA2 -0.076 3.849 3.960 -0.058 0.000 0.301 82 G HA3 -0.076 3.849 3.960 -0.058 0.000 0.301 82 G C -0.343 174.565 174.900 0.014 0.000 1.233 82 G CA 1.693 46.817 45.100 0.040 0.000 0.993 82 G HN 1.586 nan 8.290 nan 0.000 0.553 83 P HA 0.246 nan 4.420 nan 0.000 0.249 83 P C 0.556 177.824 177.300 -0.054 0.000 1.229 83 P CA 0.368 63.459 63.100 -0.016 0.000 0.788 83 P CB 0.038 31.732 31.700 -0.010 0.000 1.072 84 L N 0.800 121.965 121.223 -0.096 0.000 2.307 84 L HA 0.354 4.659 4.340 -0.058 0.000 0.282 84 L C 0.293 177.184 176.870 0.035 0.000 1.051 84 L CA -0.586 54.208 54.840 -0.077 0.000 0.804 84 L CB 0.783 42.705 42.059 -0.228 0.000 1.197 84 L HN -0.241 nan 8.230 nan 0.000 0.431 85 D N 2.738 123.204 120.400 0.110 0.000 2.198 85 D HA 0.511 5.116 4.640 -0.058 0.000 0.245 85 D C 0.593 176.944 176.300 0.084 0.000 1.079 85 D CA 0.418 54.461 54.000 0.071 0.000 0.854 85 D CB 1.953 42.777 40.800 0.039 0.000 1.148 85 D HN 0.763 nan 8.370 nan 0.000 0.456 86 G N 2.402 111.213 108.800 0.018 0.000 2.584 86 G HA2 -0.192 3.733 3.960 -0.058 0.000 0.229 86 G HA3 -0.192 3.733 3.960 -0.058 0.000 0.229 86 G C -0.504 174.389 174.900 -0.013 0.000 1.320 86 G CA -0.492 44.581 45.100 -0.045 0.000 0.891 86 G HN 0.529 nan 8.290 nan 0.000 0.573 87 T N 0.693 115.167 114.554 -0.134 0.000 2.792 87 T HA 0.616 4.932 4.350 -0.058 0.000 0.280 87 T C -1.076 173.471 174.700 -0.255 0.000 0.990 87 T CA -0.057 61.974 62.100 -0.114 0.000 0.960 87 T CB 1.293 70.074 68.868 -0.145 0.000 0.939 87 T HN 0.503 nan 8.240 nan 0.000 0.439 88 Y N 1.779 121.959 120.300 -0.201 0.000 2.328 88 Y HA 0.465 4.980 4.550 -0.059 0.000 0.336 88 Y C 0.873 176.648 175.900 -0.208 0.000 0.960 88 Y CA -1.091 56.884 58.100 -0.209 0.000 1.134 88 Y CB 1.335 39.707 38.460 -0.147 0.000 1.166 88 Y HN 0.284 nan 8.280 nan 0.000 0.464 89 R N 2.874 123.172 120.500 -0.337 0.000 2.254 89 R HA 0.271 4.576 4.340 -0.058 0.000 0.318 89 R C -0.891 175.335 176.300 -0.124 0.000 1.031 89 R CA -1.080 54.815 56.100 -0.341 0.000 0.905 89 R CB 1.060 30.898 30.300 -0.771 0.000 1.050 89 R HN 0.554 nan 8.270 nan 0.000 0.456 90 L N 4.826 126.054 121.223 0.007 0.000 2.534 90 L HA -0.007 4.298 4.340 -0.058 0.000 0.271 90 L C 0.663 177.471 176.870 -0.105 0.000 1.178 90 L CA 0.968 55.658 54.840 -0.251 0.000 0.907 90 L CB 0.264 42.037 42.059 -0.477 0.000 1.164 90 L HN 0.779 nan 8.230 nan 0.000 0.482 91 I N 2.788 123.361 120.570 0.004 0.000 3.616 91 I HA 0.165 4.300 4.170 -0.058 0.000 0.296 91 I C -0.126 176.094 176.117 0.171 0.000 1.226 91 I CA 0.143 61.550 61.300 0.179 0.000 1.394 91 I CB 0.255 38.427 38.000 0.286 0.000 1.171 91 I HN 0.911 nan 8.210 nan 0.000 0.442 92 Q N 0.276 120.137 119.800 0.100 0.000 2.776 92 Q HA 0.354 4.659 4.340 -0.058 0.000 0.289 92 Q C -1.358 174.744 176.000 0.171 0.000 0.912 92 Q CA -0.846 55.069 55.803 0.187 0.000 0.789 92 Q CB 1.178 29.960 28.738 0.073 0.000 1.498 92 Q HN 0.139 nan 8.270 nan 0.000 0.408 93 F N -1.040 119.014 119.950 0.173 0.000 2.603 93 F HA 0.943 5.440 4.527 -0.050 0.000 0.317 93 F C -0.857 174.941 175.800 -0.003 0.000 1.066 93 F CA -0.581 57.419 58.000 -0.001 0.000 0.941 93 F CB 1.988 40.950 39.000 -0.063 0.000 1.291 93 F HN 0.897 nan 8.300 nan 0.000 0.472 94 H N -0.693 118.456 119.070 0.131 0.000 2.948 94 H HA 0.588 5.113 4.556 -0.052 0.000 0.315 94 H C -2.320 172.876 175.328 -0.220 0.000 1.360 94 H CA -1.114 54.877 56.048 -0.096 0.000 1.125 94 H CB 1.621 31.316 29.762 -0.110 0.000 1.844 94 H HN 0.662 nan 8.280 nan 0.000 0.529 95 F N 0.047 119.963 119.950 -0.057 0.000 2.598 95 F HA 0.474 4.962 4.527 -0.065 0.000 0.327 95 F C 0.304 176.153 175.800 0.082 0.000 1.057 95 F CA -0.645 57.427 58.000 0.121 0.000 0.957 95 F CB 1.787 40.989 39.000 0.336 0.000 1.278 95 F HN 0.405 nan 8.300 nan 0.000 0.484 96 H N 0.123 119.519 119.070 0.544 0.000 2.538 96 H HA 0.367 4.892 4.556 -0.052 0.000 0.353 96 H C -1.395 174.266 175.328 0.555 0.000 1.109 96 H CA -0.899 55.367 56.048 0.364 0.000 1.192 96 H CB 2.044 31.973 29.762 0.278 0.000 1.555 96 H HN 0.823 nan 8.280 nan 0.000 0.518 97 W N 1.398 122.950 121.300 0.420 0.000 3.038 97 W HA 0.689 5.304 4.660 -0.075 0.000 0.347 97 W C -0.768 175.952 176.519 0.335 0.000 1.219 97 W CA -1.324 56.217 57.345 0.328 0.000 1.142 97 W CB 0.531 30.196 29.460 0.342 0.000 1.484 97 W HN 0.688 nan 8.180 nan 0.000 0.586 98 G N -0.278 108.783 108.800 0.436 0.000 2.705 98 G HA2 0.421 4.346 3.960 -0.058 0.000 0.299 98 G HA3 0.421 4.346 3.960 -0.058 0.000 0.299 98 G C 0.241 175.357 174.900 0.361 0.000 1.315 98 G CA -0.405 44.913 45.100 0.364 0.000 1.045 98 G HN 0.923 nan 8.290 nan 0.000 0.517 99 S N -1.498 114.375 115.700 0.288 0.000 2.501 99 S HA 0.255 4.691 4.470 -0.058 0.000 0.220 99 S C 0.540 175.243 174.600 0.171 0.000 0.997 99 S CA 0.290 58.625 58.200 0.224 0.000 0.919 99 S CB -0.082 63.231 63.200 0.189 0.000 0.778 99 S HN 0.186 nan 8.310 nan 0.000 0.523 100 L N 1.403 122.719 121.223 0.155 0.000 2.376 100 L HA 0.512 4.818 4.340 -0.058 0.000 0.258 100 L C 0.047 176.964 176.870 0.078 0.000 1.013 100 L CA -0.423 54.476 54.840 0.099 0.000 0.822 100 L CB 1.511 43.619 42.059 0.081 0.000 1.388 100 L HN -0.072 nan 8.230 nan 0.000 0.413 101 D N 1.149 121.576 120.400 0.044 0.000 2.264 101 D HA -0.055 4.551 4.640 -0.058 0.000 0.208 101 D C 1.563 177.860 176.300 -0.006 0.000 0.966 101 D CA 1.175 55.189 54.000 0.024 0.000 0.864 101 D CB 0.289 41.093 40.800 0.006 0.000 0.933 101 D HN 0.803 nan 8.370 nan 0.000 0.499 102 G N 0.071 108.861 108.800 -0.016 0.000 3.181 102 G HA2 0.048 3.974 3.960 -0.058 0.000 0.219 102 G HA3 0.048 3.974 3.960 -0.058 0.000 0.219 102 G C 0.325 175.166 174.900 -0.098 0.000 1.182 102 G CA -0.108 44.956 45.100 -0.060 0.000 0.791 102 G HN 0.343 nan 8.290 nan 0.000 0.537 103 Q N -3.374 116.368 119.800 -0.097 0.000 2.578 103 Q HA 0.570 4.875 4.340 -0.058 0.000 0.284 103 Q C 0.019 175.861 176.000 -0.264 0.000 0.960 103 Q CA -0.481 55.170 55.803 -0.253 0.000 0.809 103 Q CB 1.299 29.951 28.738 -0.144 0.000 1.462 103 Q HN 0.416 nan 8.270 nan 0.000 0.392 104 G N 0.637 109.024 108.800 -0.689 0.000 3.382 104 G HA2 -0.148 3.778 3.960 -0.058 0.000 0.214 104 G HA3 -0.148 3.778 3.960 -0.058 0.000 0.214 104 G C 0.057 174.768 174.900 -0.316 0.000 1.025 104 G CA 0.092 44.936 45.100 -0.427 0.000 0.869 104 G HN 1.190 nan 8.290 nan 0.000 0.458 105 S N 0.470 116.040 115.700 -0.216 0.000 2.593 105 S HA 0.589 5.025 4.470 -0.058 0.000 0.269 105 S C 0.833 175.425 174.600 -0.014 0.000 1.334 105 S CA 0.594 58.842 58.200 0.079 0.000 1.015 105 S CB 2.067 65.479 63.200 0.353 0.000 0.912 105 S HN 0.341 nan 8.310 nan 0.000 0.541 106 E N 0.790 121.087 120.200 0.162 0.000 2.065 106 E HA 0.034 4.349 4.350 -0.058 0.000 0.191 106 E C -0.076 176.508 176.600 -0.025 0.000 0.960 106 E CA 0.503 56.956 56.400 0.088 0.000 0.824 106 E CB -0.207 29.491 29.700 -0.003 0.000 0.793 106 E HN 0.782 nan 8.360 nan 0.000 0.459 107 H N 0.644 119.826 119.070 0.186 0.000 2.615 107 H HA 0.133 4.654 4.556 -0.058 0.000 0.363 107 H C 0.149 175.632 175.328 0.259 0.000 1.148 107 H CA 0.444 56.605 56.048 0.187 0.000 1.401 107 H CB 0.913 30.810 29.762 0.225 0.000 1.461 107 H HN 0.034 nan 8.280 nan 0.000 0.588 108 T N -1.232 113.441 114.554 0.198 0.000 2.916 108 T HA 0.624 4.939 4.350 -0.058 0.000 0.292 108 T C -0.860 173.823 174.700 -0.029 0.000 1.055 108 T CA -1.024 61.096 62.100 0.033 0.000 1.009 108 T CB 1.233 70.070 68.868 -0.051 0.000 1.118 108 T HN 0.276 nan 8.240 nan 0.000 0.497 109 V N 2.267 122.107 119.914 -0.124 0.000 2.376 109 V HA 0.343 4.428 4.120 -0.058 0.000 0.287 109 V C -0.563 175.447 176.094 -0.140 0.000 1.015 109 V CA -0.739 61.464 62.300 -0.162 0.000 0.834 109 V CB 0.794 32.565 31.823 -0.087 0.000 1.001 109 V HN 1.109 nan 8.190 nan 0.000 0.428 110 D N 5.053 125.370 120.400 -0.139 0.000 2.686 110 D HA -0.192 4.413 4.640 -0.058 0.000 0.235 110 D C 1.070 177.321 176.300 -0.081 0.000 1.160 110 D CA 0.988 54.938 54.000 -0.083 0.000 0.645 110 D CB -0.466 40.312 40.800 -0.037 0.000 1.039 110 D HN 0.880 nan 8.370 nan 0.000 0.423 111 K N -2.920 117.424 120.400 -0.092 0.000 3.547 111 K HA -0.266 4.019 4.320 -0.058 0.000 0.309 111 K C 0.613 177.140 176.600 -0.122 0.000 1.324 111 K CA 1.212 57.447 56.287 -0.087 0.000 0.988 111 K CB -1.166 31.296 32.500 -0.063 0.000 1.261 111 K HN 0.528 nan 8.250 nan 0.000 0.444 112 K N 2.555 122.856 120.400 -0.164 0.000 2.379 112 K HA 0.118 4.403 4.320 -0.058 0.000 0.284 112 K C -0.439 175.977 176.600 -0.307 0.000 1.044 112 K CA 0.187 56.322 56.287 -0.253 0.000 0.974 112 K CB 0.478 32.781 32.500 -0.328 0.000 0.962 112 K HN 0.007 nan 8.250 nan 0.000 0.474 113 K N 3.506 123.723 120.400 -0.305 0.000 2.183 113 K HA 0.189 4.475 4.320 -0.058 0.000 0.274 113 K C -0.822 175.576 176.600 -0.336 0.000 1.009 113 K CA -0.557 55.559 56.287 -0.284 0.000 0.888 113 K CB 0.877 33.198 32.500 -0.299 0.000 1.078 113 K HN 0.374 nan 8.250 nan 0.000 0.459 114 Y N 0.073 120.243 120.300 -0.215 0.000 2.408 114 Y HA 0.190 4.705 4.550 -0.058 0.000 0.324 114 Y C 1.442 177.309 175.900 -0.056 0.000 1.302 114 Y CA -0.086 57.943 58.100 -0.118 0.000 1.384 114 Y CB 1.039 39.463 38.460 -0.061 0.000 1.367 114 Y HN 0.730 nan 8.280 nan 0.000 0.525 115 A N 0.691 123.627 122.820 0.192 0.000 2.015 115 A HA 0.371 4.656 4.320 -0.058 0.000 0.219 115 A C 0.758 178.463 177.584 0.202 0.000 1.163 115 A CA 1.593 53.708 52.037 0.129 0.000 0.646 115 A CB -0.538 18.519 19.000 0.095 0.000 0.806 115 A HN 0.743 nan 8.150 nan 0.000 0.448 116 A N -1.766 121.226 122.820 0.287 0.000 2.564 116 A HA 0.667 4.952 4.320 -0.058 0.000 0.291 116 A C -1.066 176.768 177.584 0.417 0.000 1.102 116 A CA -0.161 52.111 52.037 0.392 0.000 0.660 116 A CB 0.691 19.961 19.000 0.450 0.000 1.283 116 A HN 0.232 nan 8.150 nan 0.000 0.430 117 E N -0.184 120.279 120.200 0.439 0.000 2.304 117 E HA 0.506 4.821 4.350 -0.058 0.000 0.277 117 E C -2.091 174.604 176.600 0.159 0.000 0.898 117 E CA -0.631 55.935 56.400 0.277 0.000 0.764 117 E CB 1.803 31.638 29.700 0.226 0.000 1.216 117 E HN 0.837 nan 8.360 nan 0.000 0.419 118 L N 4.403 125.633 121.223 0.011 0.000 2.295 118 L HA 0.460 4.765 4.340 -0.058 0.000 0.285 118 L C -1.513 175.257 176.870 -0.165 0.000 1.035 118 L CA -0.101 54.541 54.840 -0.331 0.000 0.806 118 L CB 1.088 42.911 42.059 -0.393 0.000 1.214 118 L HN 0.633 nan 8.230 nan 0.000 0.426 119 H N 5.408 124.317 119.070 -0.268 0.000 2.539 119 H HA 0.494 5.015 4.556 -0.059 0.000 0.332 119 H C -1.067 174.131 175.328 -0.218 0.000 1.031 119 H CA -0.832 55.115 56.048 -0.167 0.000 1.206 119 H CB 1.479 31.134 29.762 -0.178 0.000 1.446 119 H HN 0.507 nan 8.280 nan 0.000 0.496 120 L N 4.663 125.921 121.223 0.059 0.000 2.262 120 L HA 0.290 4.595 4.340 -0.058 0.000 0.288 120 L C -0.526 176.297 176.870 -0.077 0.000 1.035 120 L CA -0.685 54.163 54.840 0.014 0.000 0.820 120 L CB 1.218 43.336 42.059 0.099 0.000 1.204 120 L HN 0.357 nan 8.230 nan 0.000 0.424 121 V N 2.765 122.587 119.914 -0.152 0.000 2.394 121 V HA 0.396 4.482 4.120 -0.058 0.000 0.282 121 V C -0.539 175.449 176.094 -0.176 0.000 1.031 121 V CA -0.625 61.648 62.300 -0.045 0.000 0.881 121 V CB 1.056 32.955 31.823 0.127 0.000 0.982 121 V HN 0.639 nan 8.190 nan 0.000 0.451 122 H N 3.363 122.526 119.070 0.156 0.000 2.768 122 H HA 0.627 5.150 4.556 -0.055 0.000 0.371 122 H C -0.812 174.748 175.328 0.387 0.000 1.151 122 H CA -0.650 55.514 56.048 0.195 0.000 1.165 122 H CB 1.626 31.448 29.762 0.100 0.000 1.722 122 H HN 0.787 nan 8.280 nan 0.000 0.543 123 W N 1.432 122.958 121.300 0.376 0.000 2.666 123 W HA 0.428 5.053 4.660 -0.058 0.000 0.334 123 W C -0.733 175.811 176.519 0.041 0.000 1.051 123 W CA -0.926 56.586 57.345 0.278 0.000 1.224 123 W CB 0.955 30.590 29.460 0.291 0.000 1.405 123 W HN 0.463 nan 8.180 nan 0.000 0.513 124 N N 3.294 121.983 118.700 -0.019 0.000 2.427 124 N HA -0.008 4.698 4.740 -0.058 0.000 0.269 124 N C 0.622 175.959 175.510 -0.288 0.000 1.235 124 N CA 0.567 53.203 53.050 -0.690 0.000 0.934 124 N CB 0.836 38.947 38.487 -0.628 0.000 1.121 124 N HN 0.542 nan 8.380 nan 0.000 0.480 128 Y N 1.599 121.947 120.300 0.081 0.000 2.457 128 Y HA 0.257 4.772 4.550 -0.058 0.000 0.263 128 Y C 1.775 177.740 175.900 0.108 0.000 1.164 128 Y CA 0.183 58.330 58.100 0.077 0.000 1.274 128 Y CB 1.321 39.806 38.460 0.042 0.000 1.097 128 Y HN 0.437 nan 8.280 nan 0.000 0.523 129 G N 1.171 110.162 108.800 0.319 0.000 2.550 129 G HA2 -0.377 3.548 3.960 -0.058 0.000 0.233 129 G HA3 -0.377 3.548 3.960 -0.058 0.000 0.233 129 G C -0.123 174.869 174.900 0.153 0.000 1.170 129 G CA 0.854 46.103 45.100 0.248 0.000 0.693 129 G HN 0.528 nan 8.290 nan 0.000 0.512 130 D N -2.064 118.241 120.400 -0.159 0.000 2.599 130 D HA 0.559 5.164 4.640 -0.058 0.000 0.252 130 D C 0.557 176.325 176.300 -0.886 0.000 1.232 130 D CA -0.257 53.321 54.000 -0.703 0.000 0.819 130 D CB 0.017 40.631 40.800 -0.310 0.000 1.401 130 D HN 0.263 nan 8.370 nan 0.000 0.429 131 F N 0.961 120.156 119.950 -1.258 0.000 2.134 131 F HA 0.063 4.558 4.527 -0.053 0.000 0.299 131 F C 2.126 177.714 175.800 -0.354 0.000 1.097 131 F CA 2.359 59.852 58.000 -0.845 0.000 1.264 131 F CB -0.294 38.299 39.000 -0.679 0.000 1.001 131 F HN 0.513 nan 8.300 nan 0.000 0.479 132 G N 0.507 109.177 108.800 -0.217 0.000 2.418 132 G HA2 -0.236 3.690 3.960 -0.058 0.000 0.217 132 G HA3 -0.236 3.690 3.960 -0.058 0.000 0.217 132 G C 1.709 176.466 174.900 -0.239 0.000 1.158 132 G CA 0.738 45.728 45.100 -0.182 0.000 0.771 132 G HN 0.198 nan 8.290 nan 0.000 0.545 133 K N 0.942 121.217 120.400 -0.209 0.000 2.103 133 K HA 0.146 4.432 4.320 -0.058 0.000 0.204 133 K C 2.890 179.331 176.600 -0.265 0.000 1.052 133 K CA 0.998 57.176 56.287 -0.182 0.000 0.945 133 K CB -0.862 31.588 32.500 -0.083 0.000 0.722 133 K HN 0.241 nan 8.250 nan 0.000 0.443 134 A N 1.730 124.417 122.820 -0.221 0.000 1.927 134 A HA -0.163 4.123 4.320 -0.058 0.000 0.220 134 A C 2.149 179.542 177.584 -0.318 0.000 1.185 134 A CA 2.227 54.160 52.037 -0.174 0.000 0.639 134 A CB -0.933 18.079 19.000 0.021 0.000 0.820 134 A HN 0.186 nan 8.150 nan 0.000 0.451 135 V N -2.844 116.810 119.914 -0.433 0.000 3.623 135 V HA 0.031 4.116 4.120 -0.058 0.000 0.274 135 V C 1.017 176.960 176.094 -0.252 0.000 1.244 135 V CA 1.366 63.444 62.300 -0.369 0.000 1.182 135 V CB -0.982 30.556 31.823 -0.475 0.000 0.925 135 V HN 0.616 nan 8.190 nan 0.000 0.462 136 Q N -0.022 119.617 119.800 -0.268 0.000 2.179 136 Q HA 0.312 4.617 4.340 -0.058 0.000 0.213 136 Q C -0.260 175.592 176.000 -0.247 0.000 0.833 136 Q CA -0.103 55.571 55.803 -0.215 0.000 0.990 136 Q CB 0.664 29.287 28.738 -0.193 0.000 1.132 136 Q HN 0.641 nan 8.270 nan 0.000 0.493 137 Q N 0.390 120.008 119.800 -0.303 0.000 2.365 137 Q HA 0.245 4.550 4.340 -0.058 0.000 0.269 137 Q C -2.028 173.892 176.000 -0.133 0.000 1.061 137 Q CA -2.230 53.384 55.803 -0.315 0.000 0.816 137 Q CB 1.469 29.776 28.738 -0.718 0.000 1.325 137 Q HN -0.097 nan 8.270 nan 0.000 0.446 138 P HA -0.122 nan 4.420 nan 0.000 0.222 138 P C 0.058 177.384 177.300 0.043 0.000 1.147 138 P CA 1.241 64.340 63.100 -0.002 0.000 0.790 138 P CB 0.376 32.085 31.700 0.015 0.000 0.780 139 D N -1.561 118.900 120.400 0.101 0.000 2.670 139 D HA 0.156 4.761 4.640 -0.058 0.000 0.255 139 D C 1.539 178.034 176.300 0.324 0.000 1.286 139 D CA -0.526 53.594 54.000 0.200 0.000 0.830 139 D CB -0.904 40.029 40.800 0.222 0.000 1.065 139 D HN 0.004 nan 8.370 nan 0.000 0.486 140 G N 0.202 109.124 108.800 0.203 0.000 2.421 140 G HA2 0.114 4.039 3.960 -0.058 0.000 0.217 140 G HA3 0.114 4.039 3.960 -0.058 0.000 0.217 140 G C 0.618 175.700 174.900 0.303 0.000 1.143 140 G CA 0.326 45.563 45.100 0.228 0.000 0.784 140 G HN 0.294 nan 8.290 nan 0.000 0.541 141 L N -0.396 120.977 121.223 0.250 0.000 2.323 141 L HA 0.761 5.066 4.340 -0.058 0.000 0.265 141 L C -0.569 176.364 176.870 0.104 0.000 1.012 141 L CA -1.170 53.822 54.840 0.254 0.000 0.820 141 L CB 2.460 44.560 42.059 0.068 0.000 1.334 141 L HN 0.033 nan 8.230 nan 0.000 0.427 142 A N 1.591 124.398 122.820 -0.023 0.000 2.359 142 A HA 0.757 5.042 4.320 -0.058 0.000 0.303 142 A C -1.168 176.262 177.584 -0.257 0.000 1.066 142 A CA -0.453 51.350 52.037 -0.389 0.000 0.730 142 A CB 1.616 20.099 19.000 -0.863 0.000 1.211 142 A HN 0.332 nan 8.150 nan 0.000 0.439 143 V N 3.613 123.213 119.914 -0.523 0.000 2.384 143 V HA 0.367 4.452 4.120 -0.058 0.000 0.287 143 V C -0.021 175.912 176.094 -0.269 0.000 1.020 143 V CA -0.527 61.481 62.300 -0.486 0.000 0.850 143 V CB 1.532 32.666 31.823 -1.147 0.000 0.987 143 V HN 0.830 nan 8.190 nan 0.000 0.436 144 L N 4.445 125.663 121.223 -0.008 0.000 2.281 144 L HA 0.642 4.948 4.340 -0.058 0.000 0.285 144 L C 0.694 177.654 176.870 0.151 0.000 1.074 144 L CA 0.070 54.932 54.840 0.037 0.000 0.817 144 L CB 0.965 43.068 42.059 0.072 0.000 1.168 144 L HN 0.836 nan 8.230 nan 0.000 0.434 145 G N 6.083 114.997 108.800 0.190 0.000 2.379 145 G HA2 0.648 4.573 3.960 -0.058 0.000 0.327 145 G HA3 0.648 4.573 3.960 -0.058 0.000 0.327 145 G C -0.846 174.011 174.900 -0.072 0.000 1.145 145 G CA -0.436 44.796 45.100 0.220 0.000 0.905 145 G HN 0.555 nan 8.290 nan 0.000 0.466 146 I N 1.585 122.089 120.570 -0.110 0.000 2.499 146 I HA 0.290 4.426 4.170 -0.058 0.000 0.288 146 I C -0.876 175.139 176.117 -0.170 0.000 1.048 146 I CA -0.662 60.542 61.300 -0.160 0.000 1.062 146 I CB 2.135 40.113 38.000 -0.037 0.000 1.238 146 I HN 0.235 nan 8.210 nan 0.000 0.426 147 F N 5.808 125.711 119.950 -0.079 0.000 2.429 147 F HA 0.354 4.846 4.527 -0.058 0.000 0.348 147 F C 0.023 175.750 175.800 -0.122 0.000 1.109 147 F CA -0.300 57.556 58.000 -0.240 0.000 1.232 147 F CB 0.617 39.075 39.000 -0.904 0.000 1.157 147 F HN 0.160 nan 8.300 nan 0.000 0.564 148 L N 3.605 124.968 121.223 0.232 0.000 2.322 148 L HA 0.448 4.753 4.340 -0.058 0.000 0.281 148 L C -0.204 176.817 176.870 0.252 0.000 1.014 148 L CA -0.637 54.329 54.840 0.210 0.000 0.815 148 L CB 1.547 43.738 42.059 0.221 0.000 1.247 148 L HN 0.611 nan 8.230 nan 0.000 0.421 149 K N 1.686 122.215 120.400 0.215 0.000 2.306 149 K HA 0.837 5.123 4.320 -0.058 0.000 0.236 149 K C -1.221 175.432 176.600 0.087 0.000 1.013 149 K CA -0.974 55.433 56.287 0.199 0.000 0.857 149 K CB 1.811 34.452 32.500 0.235 0.000 1.214 149 K HN 0.141 nan 8.250 nan 0.000 0.449 150 V N 1.322 121.267 119.914 0.051 0.000 2.383 150 V HA 0.512 4.597 4.120 -0.058 0.000 0.275 150 V C 0.349 176.451 176.094 0.013 0.000 1.036 150 V CA 0.369 62.674 62.300 0.008 0.000 0.889 150 V CB 0.308 32.126 31.823 -0.010 0.000 0.985 150 V HN 1.070 nan 8.190 nan 0.000 0.459 151 G N 3.576 112.380 108.800 0.007 0.000 3.319 151 G HA2 0.329 4.254 3.960 -0.058 0.000 0.158 151 G HA3 0.329 4.254 3.960 -0.058 0.000 0.158 151 G C -0.302 174.599 174.900 0.002 0.000 1.205 151 G CA -0.092 45.014 45.100 0.009 0.000 1.252 151 G HN 0.574 nan 8.290 nan 0.000 0.668 152 S N 0.697 116.402 115.700 0.008 0.000 2.603 152 S HA 0.610 5.045 4.470 -0.058 0.000 0.268 152 S C 0.652 175.256 174.600 0.005 0.000 1.317 152 S CA 0.128 58.332 58.200 0.006 0.000 1.012 152 S CB 1.372 64.579 63.200 0.011 0.000 0.926 152 S HN 1.296 nan 8.310 nan 0.000 0.539 153 A N 1.342 124.163 122.820 0.003 0.000 2.555 153 A HA 0.245 4.530 4.320 -0.058 0.000 0.233 153 A C 0.312 177.910 177.584 0.024 0.000 1.060 153 A CA 0.051 52.091 52.037 0.005 0.000 0.759 153 A CB -0.182 18.823 19.000 0.008 0.000 0.995 153 A HN 0.605 nan 8.150 nan 0.000 0.506 154 K N 3.073 123.494 120.400 0.035 0.000 2.263 154 K HA 0.418 4.703 4.320 -0.058 0.000 0.282 154 K C -2.190 174.460 176.600 0.084 0.000 1.089 154 K CA -2.106 54.221 56.287 0.065 0.000 0.907 154 K CB 0.951 33.505 32.500 0.090 0.000 1.148 154 K HN 0.306 nan 8.250 nan 0.000 0.470 155 P HA -0.085 nan 4.420 nan 0.000 0.215 155 P C 0.917 178.288 177.300 0.119 0.000 1.153 155 P CA 1.039 64.186 63.100 0.078 0.000 0.853 155 P CB 0.229 31.961 31.700 0.053 0.000 0.788 156 G N -0.567 108.308 108.800 0.126 0.000 2.535 156 G HA2 -0.198 3.728 3.960 -0.058 0.000 0.218 156 G HA3 -0.198 3.728 3.960 -0.058 0.000 0.218 156 G C 1.274 176.388 174.900 0.358 0.000 1.122 156 G CA 0.239 45.441 45.100 0.171 0.000 0.769 156 G HN 0.236 nan 8.290 nan 0.000 0.549 157 L N -0.440 120.970 121.223 0.312 0.000 2.477 157 L HA 0.311 4.616 4.340 -0.058 0.000 0.220 157 L C 2.456 179.493 176.870 0.278 0.000 1.106 157 L CA 0.869 55.922 54.840 0.356 0.000 0.851 157 L CB 0.099 42.313 42.059 0.259 0.000 0.994 157 L HN 0.152 nan 8.230 nan 0.000 0.462 158 Q N 0.334 120.266 119.800 0.219 0.000 2.084 158 Q HA -0.227 4.078 4.340 -0.058 0.000 0.202 158 Q C 2.090 178.192 176.000 0.170 0.000 0.978 158 Q CA 1.881 57.774 55.803 0.150 0.000 0.844 158 Q CB -0.055 28.748 28.738 0.108 0.000 0.898 158 Q HN 0.443 nan 8.270 nan 0.000 0.426 159 K N -1.082 119.478 120.400 0.266 0.000 2.103 159 K HA -0.109 4.177 4.320 -0.058 0.000 0.207 159 K C 1.932 178.734 176.600 0.337 0.000 1.048 159 K CA 1.425 57.892 56.287 0.301 0.000 0.930 159 K CB -0.084 32.655 32.500 0.399 0.000 0.716 159 K HN 0.067 nan 8.250 nan 0.000 0.444 160 V N 0.530 120.601 119.914 0.263 0.000 2.307 160 V HA -0.212 3.873 4.120 -0.058 0.000 0.245 160 V C 2.198 178.184 176.094 -0.180 0.000 1.045 160 V CA 1.421 63.684 62.300 -0.062 0.000 1.024 160 V CB -0.390 31.401 31.823 -0.053 0.000 0.651 160 V HN 0.071 nan 8.190 nan 0.000 0.449 161 V N 0.398 120.289 119.914 -0.038 0.000 2.324 161 V HA -0.298 3.787 4.120 -0.058 0.000 0.250 161 V C 2.228 178.265 176.094 -0.094 0.000 1.060 161 V CA 2.318 64.580 62.300 -0.062 0.000 1.042 161 V CB -0.685 31.152 31.823 0.024 0.000 0.650 161 V HN 0.570 nan 8.190 nan 0.000 0.450 162 D N -0.925 119.459 120.400 -0.027 0.000 2.312 162 D HA -0.064 4.541 4.640 -0.058 0.000 0.211 162 D C 1.827 178.101 176.300 -0.044 0.000 0.964 162 D CA 0.811 54.801 54.000 -0.016 0.000 0.877 162 D CB 0.357 41.178 40.800 0.035 0.000 0.924 162 D HN 0.364 nan 8.370 nan 0.000 0.515 163 V N 0.430 120.292 119.914 -0.087 0.000 3.590 163 V HA 0.033 4.119 4.120 -0.058 0.000 0.265 163 V C 2.096 178.052 176.094 -0.230 0.000 1.239 163 V CA 0.252 62.481 62.300 -0.118 0.000 1.117 163 V CB 0.072 31.852 31.823 -0.071 0.000 0.818 163 V HN 0.126 nan 8.190 nan 0.000 0.451 164 L N -0.387 120.650 121.223 -0.311 0.000 2.191 164 L HA -0.164 4.141 4.340 -0.058 0.000 0.212 164 L C 2.241 178.980 176.870 -0.219 0.000 1.103 164 L CA 1.505 56.123 54.840 -0.372 0.000 0.769 164 L CB -0.744 41.049 42.059 -0.443 0.000 0.908 164 L HN 0.323 nan 8.230 nan 0.000 0.438 165 D N 0.011 120.320 120.400 -0.151 0.000 2.149 165 D HA -0.178 4.428 4.640 -0.058 0.000 0.194 165 D C 2.307 178.554 176.300 -0.089 0.000 1.001 165 D CA 1.569 55.511 54.000 -0.097 0.000 0.849 165 D CB 0.006 40.764 40.800 -0.070 0.000 0.939 165 D HN 0.180 nan 8.370 nan 0.000 0.449 166 S N -0.344 115.296 115.700 -0.100 0.000 2.496 166 S HA 0.025 4.461 4.470 -0.058 0.000 0.224 166 S C 1.533 176.079 174.600 -0.090 0.000 0.996 166 S CA 0.103 58.255 58.200 -0.081 0.000 0.927 166 S CB 0.174 63.331 63.200 -0.072 0.000 0.774 166 S HN 0.434 nan 8.310 nan 0.000 0.524 167 I N -1.266 119.230 120.570 -0.125 0.000 3.176 167 I HA 0.470 4.605 4.170 -0.058 0.000 0.339 167 I C 0.931 176.990 176.117 -0.097 0.000 1.505 167 I CA -0.470 60.760 61.300 -0.117 0.000 0.969 167 I CB 0.376 38.279 38.000 -0.162 0.000 1.636 167 I HN -0.141 nan 8.210 nan 0.000 0.523 168 K N 1.621 121.975 120.400 -0.077 0.000 2.057 168 K HA -0.052 4.233 4.320 -0.058 0.000 0.207 168 K C 0.775 177.358 176.600 -0.028 0.000 1.049 168 K CA 1.896 58.150 56.287 -0.056 0.000 0.931 168 K CB 0.046 32.521 32.500 -0.043 0.000 0.714 168 K HN 0.700 nan 8.250 nan 0.000 0.440 169 T N -1.544 112.996 114.554 -0.024 0.000 2.950 169 T HA 0.234 4.549 4.350 -0.058 0.000 0.288 169 T C -0.644 174.048 174.700 -0.013 0.000 1.035 169 T CA -1.109 60.985 62.100 -0.009 0.000 1.028 169 T CB 1.722 70.585 68.868 -0.008 0.000 1.109 169 T HN 0.092 nan 8.240 nan 0.000 0.514 170 K N 0.225 120.620 120.400 -0.009 0.000 2.491 170 K HA 0.292 4.577 4.320 -0.058 0.000 0.279 170 K C 1.366 177.943 176.600 -0.038 0.000 1.026 170 K CA 1.285 57.554 56.287 -0.030 0.000 1.070 170 K CB -0.707 31.765 32.500 -0.047 0.000 0.887 170 K HN 1.112 nan 8.250 nan 0.000 0.481 171 G N 3.231 112.005 108.800 -0.042 0.000 2.234 171 G HA2 -0.196 3.729 3.960 -0.058 0.000 0.235 171 G HA3 -0.196 3.729 3.960 -0.058 0.000 0.235 171 G C -0.324 174.555 174.900 -0.036 0.000 0.997 171 G CA -0.244 44.831 45.100 -0.040 0.000 0.623 171 G HN 0.548 nan 8.290 nan 0.000 0.514 172 K N 1.486 121.865 120.400 -0.036 0.000 2.326 172 K HA 0.570 4.855 4.320 -0.058 0.000 0.275 172 K C 0.474 177.044 176.600 -0.050 0.000 1.018 172 K CA 0.679 56.942 56.287 -0.041 0.000 0.962 172 K CB 1.450 33.923 32.500 -0.045 0.000 0.953 172 K HN 0.881 nan 8.250 nan 0.000 0.475 173 S N -0.249 115.420 115.700 -0.051 0.000 2.564 173 S HA 0.826 5.261 4.470 -0.058 0.000 0.274 173 S C -1.180 173.387 174.600 -0.056 0.000 1.124 173 S CA -0.951 57.213 58.200 -0.060 0.000 0.869 173 S CB 2.158 65.328 63.200 -0.049 0.000 1.105 173 S HN 0.606 nan 8.310 nan 0.000 0.472 174 A N 1.271 124.053 122.820 -0.063 0.000 2.435 174 A HA 0.729 5.014 4.320 -0.058 0.000 0.304 174 A C -0.889 176.705 177.584 0.016 0.000 1.064 174 A CA -0.768 51.253 52.037 -0.027 0.000 0.727 174 A CB 0.914 19.895 19.000 -0.032 0.000 1.284 174 A HN 0.865 nan 8.150 nan 0.000 0.415 175 D N -0.070 120.349 120.400 0.032 0.000 2.525 175 D HA 0.260 4.865 4.640 -0.058 0.000 0.235 175 D C -0.846 175.546 176.300 0.152 0.000 1.137 175 D CA 1.834 55.865 54.000 0.051 0.000 0.868 175 D CB 0.062 40.875 40.800 0.021 0.000 1.180 175 D HN 0.324 nan 8.370 nan 0.000 0.465 176 F N 2.276 122.170 119.950 -0.095 0.000 2.577 176 F HA 0.139 4.638 4.527 -0.046 0.000 0.359 176 F C -0.176 175.573 175.800 -0.086 0.000 1.535 176 F CA -0.437 57.501 58.000 -0.103 0.000 1.093 176 F CB 0.161 39.056 39.000 -0.174 0.000 1.613 176 F HN 0.212 nan 8.300 nan 0.000 0.558 177 T N -2.153 112.316 114.554 -0.141 0.000 2.874 177 T HA 0.302 4.618 4.350 -0.058 0.000 0.281 177 T C 0.546 175.154 174.700 -0.153 0.000 0.994 177 T CA -0.120 61.907 62.100 -0.122 0.000 1.015 177 T CB 0.980 69.810 68.868 -0.064 0.000 1.028 177 T HN 0.408 nan 8.240 nan 0.000 0.523 178 N N -1.528 117.125 118.700 -0.078 0.000 2.725 178 N HA -0.188 4.518 4.740 -0.058 0.000 0.249 178 N C -0.941 174.535 175.510 -0.057 0.000 1.103 178 N CA 0.561 53.579 53.050 -0.054 0.000 0.707 178 N CB -1.889 36.565 38.487 -0.056 0.000 1.043 178 N HN 0.643 nan 8.380 nan 0.000 0.553 179 F N 1.476 121.308 119.950 -0.196 0.000 2.404 179 F HA 0.386 4.883 4.527 -0.049 0.000 0.345 179 F C 0.163 176.032 175.800 0.115 0.000 1.110 179 F CA -1.123 56.809 58.000 -0.113 0.000 1.130 179 F CB 0.877 39.779 39.000 -0.162 0.000 1.129 179 F HN -0.022 nan 8.300 nan 0.000 0.500 180 D N 8.273 128.229 120.400 -0.739 0.000 2.392 180 D HA 0.300 4.906 4.640 -0.058 0.000 0.228 180 D C -1.926 174.041 176.300 -0.556 0.000 1.074 180 D CA -2.554 51.206 54.000 -0.401 0.000 0.838 180 D CB 1.738 42.387 40.800 -0.252 0.000 1.067 180 D HN 0.288 nan 8.370 nan 0.000 0.511 181 P HA -0.007 nan 4.420 nan 0.000 0.237 181 P C 1.024 178.371 177.300 0.080 0.000 1.178 181 P CA 0.195 63.327 63.100 0.052 0.000 0.766 181 P CB 0.428 32.151 31.700 0.038 0.000 0.876 182 R N -0.025 120.529 120.500 0.090 0.000 2.159 182 R HA -0.046 4.260 4.340 -0.058 0.000 0.237 182 R C 2.400 178.721 176.300 0.035 0.000 1.131 182 R CA 1.420 57.583 56.100 0.104 0.000 0.982 182 R CB -1.006 29.334 30.300 0.067 0.000 0.868 182 R HN 0.247 nan 8.270 nan 0.000 0.453 183 G N 0.168 108.955 108.800 -0.022 0.000 2.744 183 G HA2 -0.085 3.841 3.960 -0.058 0.000 0.211 183 G HA3 -0.085 3.841 3.960 -0.058 0.000 0.211 183 G C 1.183 176.130 174.900 0.079 0.000 1.143 183 G CA 0.016 45.120 45.100 0.007 0.000 0.788 183 G HN 0.168 nan 8.290 nan 0.000 0.534 184 L N 0.085 121.364 121.223 0.093 0.000 2.567 184 L HA 0.346 4.651 4.340 -0.058 0.000 0.225 184 L C 0.626 177.541 176.870 0.075 0.000 1.119 184 L CA -0.178 54.729 54.840 0.112 0.000 0.871 184 L CB -0.014 42.079 42.059 0.057 0.000 1.036 184 L HN 0.080 nan 8.230 nan 0.000 0.459 185 L N 1.483 122.741 121.223 0.059 0.000 2.395 185 L HA 0.308 4.613 4.340 -0.058 0.000 0.269 185 L C -1.822 175.063 176.870 0.025 0.000 1.133 185 L CA -1.816 53.044 54.840 0.033 0.000 0.812 185 L CB 0.239 42.305 42.059 0.013 0.000 1.125 185 L HN -0.145 nan 8.230 nan 0.000 0.452 186 P HA 0.065 nan 4.420 nan 0.000 0.275 186 P C -0.028 177.266 177.300 -0.009 0.000 1.266 186 P CA -0.486 62.618 63.100 0.007 0.000 0.793 186 P CB 0.704 32.405 31.700 0.002 0.000 1.074 187 E N -0.575 119.617 120.200 -0.015 0.000 2.072 187 E HA -0.057 4.259 4.350 -0.058 0.000 0.190 187 E C 0.708 177.285 176.600 -0.038 0.000 0.982 187 E CA 0.415 56.800 56.400 -0.024 0.000 0.803 187 E CB -0.448 29.239 29.700 -0.021 0.000 0.755 187 E HN 0.254 nan 8.360 nan 0.000 0.453 188 S N -0.073 115.596 115.700 -0.052 0.000 2.565 188 S HA 0.228 4.663 4.470 -0.058 0.000 0.274 188 S C 0.548 175.111 174.600 -0.061 0.000 1.309 188 S CA -0.631 57.525 58.200 -0.072 0.000 1.043 188 S CB 0.786 63.915 63.200 -0.119 0.000 0.939 188 S HN 0.342 nan 8.310 nan 0.000 0.504 189 L N 2.895 124.092 121.223 -0.044 0.000 2.741 189 L HA 0.273 4.579 4.340 -0.058 0.000 0.237 189 L C -0.078 176.830 176.870 0.064 0.000 1.178 189 L CA -0.299 54.544 54.840 0.004 0.000 0.973 189 L CB -0.116 41.950 42.059 0.011 0.000 1.255 189 L HN 0.522 nan 8.230 nan 0.000 0.498 190 D N 1.314 121.667 120.400 -0.079 0.000 2.488 190 D HA 0.142 4.747 4.640 -0.058 0.000 0.238 190 D C -0.431 175.795 176.300 -0.124 0.000 1.138 190 D CA 0.862 54.749 54.000 -0.188 0.000 0.873 190 D CB 0.522 40.971 40.800 -0.585 0.000 1.183 190 D HN 0.142 nan 8.370 nan 0.000 0.458 191 Y N -1.162 119.099 120.300 -0.065 0.000 2.638 191 Y HA 0.614 5.130 4.550 -0.057 0.000 0.335 191 Y C -1.496 174.360 175.900 -0.075 0.000 1.155 191 Y CA -1.474 56.571 58.100 -0.092 0.000 1.046 191 Y CB 0.994 39.448 38.460 -0.011 0.000 1.303 191 Y HN 0.234 nan 8.280 nan 0.000 0.460 192 W N 0.931 122.486 121.300 0.425 0.000 2.627 192 W HA 0.624 5.248 4.660 -0.059 0.000 0.339 192 W C -0.735 176.036 176.519 0.420 0.000 1.058 192 W CA -0.766 56.764 57.345 0.309 0.000 1.223 192 W CB 2.351 31.954 29.460 0.238 0.000 1.389 192 W HN 0.716 nan 8.180 nan 0.000 0.541 193 T N 2.553 117.455 114.554 0.580 0.000 2.893 193 T HA 0.675 4.991 4.350 -0.058 0.000 0.293 193 T C -1.618 173.334 174.700 0.420 0.000 1.027 193 T CA -0.240 62.121 62.100 0.435 0.000 0.988 193 T CB 1.301 70.370 68.868 0.335 0.000 1.043 193 T HN 0.328 nan 8.240 nan 0.000 0.461 194 Y N 2.237 122.668 120.300 0.219 0.000 2.592 194 Y HA 0.765 5.280 4.550 -0.059 0.000 0.334 194 Y C -3.220 172.805 175.900 0.207 0.000 1.136 194 Y CA -2.506 55.702 58.100 0.180 0.000 1.042 194 Y CB 0.947 39.501 38.460 0.156 0.000 1.325 194 Y HN 0.386 nan 8.280 nan 0.000 0.457 195 P HA 0.517 nan 4.420 nan 0.000 0.285 195 P C -0.460 176.887 177.300 0.078 0.000 1.259 195 P CA 0.386 63.493 63.100 0.011 0.000 0.794 195 P CB 1.999 33.750 31.700 0.086 0.000 0.940 196 G N 1.476 110.320 108.800 0.074 0.000 2.793 196 G HA2 0.612 4.537 3.960 -0.058 0.000 0.248 196 G HA3 0.612 4.537 3.960 -0.058 0.000 0.248 196 G C -1.106 173.949 174.900 0.259 0.000 1.198 196 G CA -0.306 44.966 45.100 0.286 0.000 0.865 196 G HN 0.684 nan 8.290 nan 0.000 0.534 197 S N -1.287 114.656 115.700 0.406 0.000 2.651 197 S HA 0.706 5.141 4.470 -0.058 0.000 0.279 197 S C -0.474 174.332 174.600 0.344 0.000 1.148 197 S CA -0.754 57.603 58.200 0.262 0.000 0.837 197 S CB 1.152 64.466 63.200 0.190 0.000 1.138 197 S HN 0.709 nan 8.310 nan 0.000 0.478 198 L N 1.773 123.095 121.223 0.164 0.000 2.514 198 L HA 0.162 4.468 4.340 -0.058 0.000 0.280 198 L C 1.845 178.827 176.870 0.187 0.000 1.223 198 L CA 0.261 55.200 54.840 0.165 0.000 0.864 198 L CB 0.248 42.322 42.059 0.024 0.000 1.118 198 L HN 1.087 nan 8.230 nan 0.000 0.494 199 T N -3.100 111.614 114.554 0.267 0.000 3.107 199 T HA 0.058 4.373 4.350 -0.058 0.000 0.249 199 T C 0.599 175.355 174.700 0.094 0.000 1.096 199 T CA 0.178 62.409 62.100 0.219 0.000 1.012 199 T CB -0.314 68.710 68.868 0.260 0.000 0.977 199 T HN 0.737 nan 8.240 nan 0.000 0.527 200 T N -0.970 113.485 114.554 -0.165 0.000 2.924 200 T HA 0.630 4.946 4.350 -0.058 0.000 0.291 200 T C -3.331 170.722 174.700 -1.079 0.000 1.045 200 T CA -2.580 59.037 62.100 -0.805 0.000 1.015 200 T CB 1.602 70.049 68.868 -0.700 0.000 1.103 200 T HN -0.227 nan 8.240 nan 0.000 0.496 201 P HA 0.120 nan 4.420 nan 0.000 0.265 201 P C -1.769 174.833 177.300 -1.165 0.000 1.187 201 P CA -0.914 61.068 63.100 -1.863 0.000 0.766 201 P CB 0.041 30.107 31.700 -2.724 0.000 0.820 202 P HA 0.107 nan 4.420 nan 0.000 0.255 202 P C 0.116 177.129 177.300 -0.478 0.000 1.301 202 P CA 0.132 62.729 63.100 -0.838 0.000 0.817 202 P CB -0.103 31.433 31.700 -0.274 0.000 1.259 203 L N -2.430 118.528 121.223 -0.442 0.000 3.717 203 L HA -0.206 4.099 4.340 -0.058 0.000 0.414 203 L C 0.211 177.041 176.870 -0.067 0.000 1.228 203 L CA 0.092 54.812 54.840 -0.200 0.000 0.918 203 L CB -2.192 39.783 42.059 -0.140 0.000 1.865 203 L HN 0.105 nan 8.230 nan 0.000 0.922 204 L N 0.691 121.869 121.223 -0.075 0.000 2.455 204 L HA 0.047 4.353 4.340 -0.058 0.000 0.272 204 L C 1.228 178.098 176.870 -0.001 0.000 1.174 204 L CA 0.344 55.161 54.840 -0.038 0.000 0.869 204 L CB 0.268 42.286 42.059 -0.068 0.000 1.130 204 L HN 0.175 nan 8.230 nan 0.000 0.474 205 E N 2.589 122.796 120.200 0.012 0.000 1.979 205 E HA 0.115 4.430 4.350 -0.058 0.000 0.285 205 E C -0.151 176.455 176.600 0.011 0.000 1.188 205 E CA -0.238 56.184 56.400 0.037 0.000 1.214 205 E CB 0.197 29.927 29.700 0.051 0.000 1.210 205 E HN 0.645 nan 8.360 nan 0.000 0.477 206 C N 1.079 120.375 119.300 -0.008 0.000 3.642 206 C HA 0.191 4.617 4.460 -0.058 0.000 0.305 206 C C 0.446 175.415 174.990 -0.035 0.000 1.492 206 C CA -0.408 58.591 59.018 -0.031 0.000 1.809 206 C CB 0.143 27.837 27.740 -0.077 0.000 2.639 206 C HN 0.266 nan 8.230 nan 0.000 0.672 207 V N 1.825 121.698 119.914 -0.069 0.000 2.427 207 V HA 0.372 4.458 4.120 -0.058 0.000 0.286 207 V C 0.173 176.117 176.094 -0.250 0.000 1.034 207 V CA 0.234 62.399 62.300 -0.227 0.000 0.893 207 V CB 1.583 33.105 31.823 -0.501 0.000 0.982 207 V HN 0.310 nan 8.190 nan 0.000 0.452 208 T N 4.637 119.014 114.554 -0.295 0.000 2.727 208 T HA 0.291 4.606 4.350 -0.058 0.000 0.298 208 T C -0.531 173.928 174.700 -0.402 0.000 0.942 208 T CA 0.003 61.932 62.100 -0.285 0.000 0.997 208 T CB 0.082 68.796 68.868 -0.257 0.000 0.917 208 T HN 0.584 nan 8.240 nan 0.000 0.487 209 W N 3.558 124.632 121.300 -0.376 0.000 2.365 209 W HA 0.581 5.204 4.660 -0.062 0.000 0.316 209 W C -0.070 176.315 176.519 -0.224 0.000 1.164 209 W CA -0.801 56.338 57.345 -0.344 0.000 1.204 209 W CB 0.685 29.811 29.460 -0.556 0.000 1.213 209 W HN 0.456 nan 8.180 nan 0.000 0.539 210 I N 4.836 125.452 120.570 0.076 0.000 2.448 210 I HA 0.212 4.347 4.170 -0.058 0.000 0.281 210 I C -0.871 175.303 176.117 0.094 0.000 1.027 210 I CA -0.891 60.398 61.300 -0.018 0.000 1.111 210 I CB 0.948 38.741 38.000 -0.345 0.000 1.236 210 I HN -0.083 nan 8.210 nan 0.000 0.452 211 V N 6.947 126.986 119.914 0.209 0.000 2.334 211 V HA 0.361 4.446 4.120 -0.058 0.000 0.281 211 V C 0.381 176.608 176.094 0.222 0.000 1.016 211 V CA -0.604 61.776 62.300 0.134 0.000 0.832 211 V CB 1.524 33.376 31.823 0.048 0.000 0.999 211 V HN 0.510 nan 8.190 nan 0.000 0.439 212 L N 4.313 125.575 121.223 0.065 0.000 2.453 212 L HA 0.214 4.520 4.340 -0.058 0.000 0.272 212 L C 1.716 178.634 176.870 0.080 0.000 1.182 212 L CA 0.109 54.976 54.840 0.046 0.000 0.858 212 L CB 0.414 42.468 42.059 -0.007 0.000 1.120 212 L HN 0.696 nan 8.230 nan 0.000 0.474 213 K N 2.392 122.723 120.400 -0.117 0.000 2.103 213 K HA -0.059 4.226 4.320 -0.058 0.000 0.204 213 K C 0.644 177.267 176.600 0.037 0.000 1.052 213 K CA 0.761 56.947 56.287 -0.169 0.000 0.945 213 K CB 0.267 32.325 32.500 -0.737 0.000 0.722 213 K HN 0.621 nan 8.250 nan 0.000 0.443 214 E N 2.669 122.844 120.200 -0.041 0.000 2.180 214 E HA 0.125 4.441 4.350 -0.058 0.000 0.283 214 E C -2.352 174.278 176.600 0.049 0.000 1.061 214 E CA -2.474 53.925 56.400 -0.002 0.000 0.861 214 E CB 0.968 30.640 29.700 -0.047 0.000 1.056 214 E HN 0.132 nan 8.360 nan 0.000 0.407 215 P HA 0.097 nan 4.420 nan 0.000 0.274 215 P C -0.109 177.230 177.300 0.065 0.000 1.246 215 P CA -0.154 62.977 63.100 0.053 0.000 0.795 215 P CB 0.644 32.364 31.700 0.034 0.000 1.006 216 I N -1.556 119.059 120.570 0.075 0.000 2.577 216 I HA 0.541 4.676 4.170 -0.058 0.000 0.300 216 I C 0.203 176.373 176.117 0.089 0.000 0.990 216 I CA -0.802 60.545 61.300 0.079 0.000 1.283 216 I CB 1.445 39.501 38.000 0.093 0.000 1.411 216 I HN 0.274 nan 8.210 nan 0.000 0.515 217 S N 4.445 120.187 115.700 0.071 0.000 2.549 217 S HA 0.823 5.258 4.470 -0.058 0.000 0.297 217 S C -0.346 174.277 174.600 0.039 0.000 1.115 217 S CA -0.534 57.703 58.200 0.060 0.000 1.059 217 S CB 1.709 64.939 63.200 0.051 0.000 1.046 217 S HN 0.964 nan 8.310 nan 0.000 0.506 218 V N -0.198 119.722 119.914 0.010 0.000 3.040 218 V HA 0.883 4.968 4.120 -0.058 0.000 0.312 218 V C 0.098 176.158 176.094 -0.056 0.000 1.115 218 V CA -0.772 61.506 62.300 -0.035 0.000 0.998 218 V CB 1.214 32.973 31.823 -0.107 0.000 1.042 218 V HN 1.181 nan 8.190 nan 0.000 0.433 219 S N 0.994 116.654 115.700 -0.067 0.000 2.617 219 S HA 0.291 4.726 4.470 -0.058 0.000 0.269 219 S C 1.359 175.904 174.600 -0.092 0.000 1.292 219 S CA 0.410 58.574 58.200 -0.060 0.000 1.010 219 S CB 1.266 64.441 63.200 -0.042 0.000 0.944 219 S HN 1.410 nan 8.310 nan 0.000 0.536 220 S N 1.056 116.717 115.700 -0.065 0.000 2.383 220 S HA -0.163 4.273 4.470 -0.058 0.000 0.229 220 S C 1.870 176.421 174.600 -0.082 0.000 1.030 220 S CA 1.602 59.762 58.200 -0.067 0.000 1.002 220 S CB -0.780 62.397 63.200 -0.038 0.000 0.829 220 S HN 0.823 nan 8.310 nan 0.000 0.467 221 E N 1.061 121.220 120.200 -0.068 0.000 2.150 221 E HA -0.175 4.140 4.350 -0.058 0.000 0.193 221 E C 2.078 178.620 176.600 -0.096 0.000 0.985 221 E CA 0.904 57.266 56.400 -0.065 0.000 0.814 221 E CB -0.744 28.931 29.700 -0.041 0.000 0.752 221 E HN 0.686 nan 8.360 nan 0.000 0.466 222 Q N 0.829 120.552 119.800 -0.129 0.000 2.050 222 Q HA -0.082 4.223 4.340 -0.058 0.000 0.202 222 Q C 2.521 178.290 176.000 -0.385 0.000 0.980 222 Q CA 1.709 57.394 55.803 -0.196 0.000 0.840 222 Q CB -0.143 28.477 28.738 -0.196 0.000 0.898 222 Q HN 0.150 nan 8.270 nan 0.000 0.424 223 V N 1.153 120.805 119.914 -0.436 0.000 2.407 223 V HA -0.243 3.842 4.120 -0.058 0.000 0.248 223 V C 2.180 178.099 176.094 -0.293 0.000 1.055 223 V CA 1.403 63.373 62.300 -0.550 0.000 1.049 223 V CB -0.518 31.102 31.823 -0.338 0.000 0.662 223 V HN 0.312 nan 8.190 nan 0.000 0.455 224 L N -0.444 120.684 121.223 -0.158 0.000 2.083 224 L HA -0.176 4.129 4.340 -0.058 0.000 0.209 224 L C 2.588 179.429 176.870 -0.049 0.000 1.083 224 L CA 1.628 56.427 54.840 -0.069 0.000 0.752 224 L CB -0.529 41.504 42.059 -0.043 0.000 0.899 224 L HN 0.285 nan 8.230 nan 0.000 0.433 225 K N -0.859 119.504 120.400 -0.061 0.000 2.097 225 K HA -0.115 4.171 4.320 -0.058 0.000 0.205 225 K C 2.094 178.694 176.600 0.000 0.000 1.050 225 K CA 1.029 57.299 56.287 -0.027 0.000 0.938 225 K CB -0.194 32.287 32.500 -0.032 0.000 0.718 225 K HN 0.082 nan 8.250 nan 0.000 0.442 226 F N 1.790 121.494 119.950 -0.410 0.000 2.091 226 F HA -0.155 4.345 4.527 -0.045 0.000 0.299 226 F C 2.115 177.714 175.800 -0.335 0.000 1.103 226 F CA 1.277 58.857 58.000 -0.700 0.000 1.228 226 F CB -0.640 37.481 39.000 -1.464 0.000 0.984 226 F HN -0.042 nan 8.300 nan 0.000 0.477 227 R N 0.078 120.610 120.500 0.054 0.000 2.316 227 R HA -0.079 4.226 4.340 -0.058 0.000 0.202 227 R C 1.706 178.084 176.300 0.129 0.000 1.029 227 R CA 0.567 56.802 56.100 0.225 0.000 1.018 227 R CB -0.253 30.157 30.300 0.183 0.000 0.888 227 R HN 0.306 nan 8.270 nan 0.000 0.471 228 K N -0.083 120.352 120.400 0.058 0.000 2.400 228 K HA 0.048 4.333 4.320 -0.058 0.000 0.194 228 K C 0.279 176.887 176.600 0.012 0.000 1.033 228 K CA -0.015 56.286 56.287 0.024 0.000 1.021 228 K CB 0.226 32.723 32.500 -0.006 0.000 0.808 228 K HN -0.067 nan 8.250 nan 0.000 0.505 229 L N 1.662 122.903 121.223 0.030 0.000 2.482 229 L HA -0.004 4.301 4.340 -0.058 0.000 0.273 229 L C 0.112 176.974 176.870 -0.013 0.000 1.228 229 L CA 0.755 55.609 54.840 0.022 0.000 0.827 229 L CB 0.050 42.176 42.059 0.113 0.000 1.099 229 L HN 0.137 nan 8.230 nan 0.000 0.494 230 N N 1.332 120.017 118.700 -0.025 0.000 2.321 230 N HA 0.258 4.963 4.740 -0.058 0.000 0.299 230 N C 0.476 175.982 175.510 -0.006 0.000 1.048 230 N CA -0.531 52.500 53.050 -0.032 0.000 0.836 230 N CB 1.329 39.823 38.487 0.013 0.000 1.269 230 N HN 0.425 nan 8.380 nan 0.000 0.486 231 F N 0.498 120.470 119.950 0.036 0.000 2.206 231 F HA -0.091 4.378 4.527 -0.097 0.000 0.298 231 F C 1.677 177.448 175.800 -0.049 0.000 1.090 231 F CA 0.166 58.159 58.000 -0.012 0.000 1.323 231 F CB 0.118 39.121 39.000 0.005 0.000 1.028 231 F HN 0.517 nan 8.300 nan 0.000 0.492 232 N N 1.293 120.099 118.700 0.177 0.000 2.399 232 N HA 0.125 4.831 4.740 -0.058 0.000 0.250 232 N C 0.233 175.762 175.510 0.031 0.000 1.272 232 N CA 0.198 53.293 53.050 0.076 0.000 0.928 232 N CB 0.620 39.146 38.487 0.066 0.000 1.158 232 N HN 0.036 nan 8.380 nan 0.000 0.463 233 G N -0.698 108.106 108.800 0.006 0.000 2.562 233 G HA2 0.098 4.023 3.960 -0.058 0.000 0.275 233 G HA3 0.098 4.023 3.960 -0.058 0.000 0.275 233 G C -0.340 174.559 174.900 -0.001 0.000 1.196 233 G CA -0.561 44.535 45.100 -0.006 0.000 0.908 233 G HN 0.749 nan 8.290 nan 0.000 0.524 234 E N -0.668 119.527 120.200 -0.007 0.000 2.442 234 E HA 0.289 4.605 4.350 -0.058 0.000 0.262 234 E C 1.349 177.947 176.600 -0.003 0.000 1.004 234 E CA 0.969 57.365 56.400 -0.006 0.000 0.928 234 E CB 0.070 29.764 29.700 -0.010 0.000 0.937 234 E HN 1.060 nan 8.360 nan 0.000 0.446 235 G N 3.310 112.110 108.800 -0.001 0.000 2.148 235 G HA2 -0.293 3.632 3.960 -0.058 0.000 0.254 235 G HA3 -0.293 3.632 3.960 -0.058 0.000 0.254 235 G C -0.141 174.761 174.900 0.003 0.000 0.981 235 G CA 0.624 45.724 45.100 0.000 0.000 0.670 235 G HN 0.586 nan 8.290 nan 0.000 0.528 236 E N 0.051 120.255 120.200 0.007 0.000 2.249 236 E HA 0.517 4.833 4.350 -0.058 0.000 0.263 236 E C -2.526 174.086 176.600 0.019 0.000 0.950 236 E CA -2.269 54.138 56.400 0.011 0.000 0.827 236 E CB 1.289 30.995 29.700 0.011 0.000 1.220 236 E HN 0.089 nan 8.360 nan 0.000 0.411 237 P HA -0.028 nan 4.420 nan 0.000 0.268 237 P C -0.874 176.452 177.300 0.043 0.000 1.205 237 P CA 0.095 63.213 63.100 0.029 0.000 0.771 237 P CB 0.419 32.136 31.700 0.029 0.000 0.858 238 E N 1.960 122.186 120.200 0.044 0.000 2.324 238 E HA 0.042 4.357 4.350 -0.058 0.000 0.271 238 E C -0.528 176.119 176.600 0.079 0.000 1.028 238 E CA -0.097 56.335 56.400 0.053 0.000 0.890 238 E CB 0.309 30.033 29.700 0.041 0.000 1.004 238 E HN 0.316 nan 8.360 nan 0.000 0.431 239 E N 5.105 125.371 120.200 0.110 0.000 2.235 239 E HA 0.201 4.517 4.350 -0.058 0.000 0.252 239 E C -0.857 175.826 176.600 0.138 0.000 0.886 239 E CA -0.570 55.937 56.400 0.177 0.000 0.767 239 E CB 0.802 30.661 29.700 0.265 0.000 1.205 239 E HN 0.583 nan 8.360 nan 0.000 0.421 240 L N 4.206 125.476 121.223 0.079 0.000 2.499 240 L HA 0.138 4.444 4.340 -0.058 0.000 0.273 240 L C 0.908 177.599 176.870 -0.298 0.000 1.195 240 L CA 0.351 55.174 54.840 -0.028 0.000 0.882 240 L CB 0.398 42.478 42.059 0.035 0.000 1.133 240 L HN 0.573 nan 8.230 nan 0.000 0.483 241 M N 6.186 125.468 119.600 -0.530 0.000 2.869 241 M HA 0.212 4.657 4.480 -0.058 0.000 0.299 241 M C -0.673 175.389 176.300 -0.397 0.000 1.508 241 M CA -0.118 54.518 55.300 -1.108 0.000 1.551 241 M CB -0.271 31.986 32.600 -0.571 0.000 1.384 241 M HN 0.460 nan 8.290 nan 0.000 0.491 242 V N 0.688 120.375 119.914 -0.378 0.000 3.078 242 V HA 0.558 4.644 4.120 -0.058 0.000 0.311 242 V C -0.327 175.763 176.094 -0.007 0.000 1.138 242 V CA -0.977 61.281 62.300 -0.070 0.000 1.007 242 V CB 1.982 33.895 31.823 0.151 0.000 1.045 242 V HN 0.705 nan 8.190 nan 0.000 0.432 243 D N 2.258 122.691 120.400 0.055 0.000 2.689 243 D HA -0.153 4.453 4.640 -0.058 0.000 0.237 243 D C 0.116 176.278 176.300 -0.231 0.000 1.148 243 D CA 1.380 55.470 54.000 0.150 0.000 0.656 243 D CB -0.902 39.989 40.800 0.151 0.000 1.050 243 D HN 1.071 nan 8.370 nan 0.000 0.426 244 N N 0.365 118.853 118.700 -0.355 0.000 2.920 244 N HA 0.108 4.813 4.740 -0.058 0.000 0.310 244 N C -0.205 174.934 175.510 -0.619 0.000 1.384 244 N CA -0.646 51.787 53.050 -1.028 0.000 1.083 244 N CB -0.331 37.774 38.487 -0.637 0.000 1.389 244 N HN 0.399 nan 8.380 nan 0.000 0.521 245 W N -0.493 120.625 121.300 -0.303 0.000 2.736 245 W HA 0.538 5.163 4.660 -0.059 0.000 0.335 245 W C -0.516 176.139 176.519 0.226 0.000 1.059 245 W CA -1.052 56.327 57.345 0.057 0.000 1.226 245 W CB 0.773 30.266 29.460 0.055 0.000 1.416 245 W HN -0.097 nan 8.180 nan 0.000 0.505 246 R N 4.112 124.863 120.500 0.417 0.000 2.349 246 R HA 0.396 4.701 4.340 -0.058 0.000 0.299 246 R C -2.099 174.360 176.300 0.265 0.000 1.027 246 R CA -1.425 54.813 56.100 0.230 0.000 0.958 246 R CB 1.314 31.782 30.300 0.280 0.000 1.047 246 R HN 0.160 nan 8.270 nan 0.000 0.468 247 P HA 0.050 nan 4.420 nan 0.000 0.273 247 P C -0.965 176.396 177.300 0.101 0.000 1.250 247 P CA -0.325 62.932 63.100 0.262 0.000 0.793 247 P CB 0.453 32.259 31.700 0.177 0.000 1.011 248 A N 1.645 124.508 122.820 0.071 0.000 2.546 248 A HA 0.087 4.373 4.320 -0.058 0.000 0.243 248 A C 0.476 178.048 177.584 -0.021 0.000 1.063 248 A CA 0.276 52.304 52.037 -0.015 0.000 0.757 248 A CB -0.564 18.419 19.000 -0.028 0.000 0.991 248 A HN 0.399 nan 8.150 nan 0.000 0.503 249 Q N 1.372 121.149 119.800 -0.037 0.000 2.248 249 Q HA 0.453 4.758 4.340 -0.058 0.000 0.263 249 Q C -2.529 173.453 176.000 -0.030 0.000 1.007 249 Q CA -2.172 53.618 55.803 -0.021 0.000 0.877 249 Q CB 0.270 29.011 28.738 0.005 0.000 1.315 249 Q HN 0.469 nan 8.270 nan 0.000 0.454 250 P HA -0.040 nan 4.420 nan 0.000 0.263 250 P C 0.578 177.868 177.300 -0.016 0.000 1.195 250 P CA 0.005 63.092 63.100 -0.020 0.000 0.762 250 P CB 0.419 32.112 31.700 -0.011 0.000 0.799 251 L N 4.263 125.465 121.223 -0.035 0.000 2.131 251 L HA -0.106 4.199 4.340 -0.058 0.000 0.210 251 L C 0.707 177.581 176.870 0.007 0.000 1.092 251 L CA 1.423 56.241 54.840 -0.036 0.000 0.759 251 L CB -0.870 41.149 42.059 -0.066 0.000 0.903 251 L HN 0.390 nan 8.230 nan 0.000 0.435 252 K N 0.922 121.325 120.400 0.005 0.000 3.148 252 K HA -0.329 3.957 4.320 -0.058 0.000 0.267 252 K C 0.609 177.224 176.600 0.025 0.000 0.996 252 K CA 0.679 56.976 56.287 0.018 0.000 0.737 252 K CB -2.095 30.422 32.500 0.029 0.000 1.308 252 K HN 0.766 nan 8.250 nan 0.000 0.470 253 N N -0.534 118.177 118.700 0.017 0.000 2.965 253 N HA -0.217 4.488 4.740 -0.058 0.000 0.232 253 N C -0.262 175.269 175.510 0.036 0.000 0.913 253 N CA 1.554 54.618 53.050 0.022 0.000 0.981 253 N CB -0.480 38.020 38.487 0.021 0.000 1.077 253 N HN 0.509 nan 8.380 nan 0.000 0.589 254 R N 0.839 121.370 120.500 0.052 0.000 2.873 254 R HA 0.098 4.404 4.340 -0.058 0.000 0.267 254 R C 0.111 176.450 176.300 0.064 0.000 1.009 254 R CA 0.672 56.820 56.100 0.081 0.000 1.152 254 R CB 0.209 30.589 30.300 0.133 0.000 1.047 254 R HN 0.300 nan 8.270 nan 0.000 0.470 255 Q N 1.474 121.327 119.800 0.088 0.000 2.330 255 Q HA 0.352 4.658 4.340 -0.058 0.000 0.269 255 Q C -0.761 175.307 176.000 0.114 0.000 1.022 255 Q CA -0.543 55.303 55.803 0.072 0.000 0.796 255 Q CB 2.185 30.957 28.738 0.058 0.000 1.271 255 Q HN 0.445 nan 8.270 nan 0.000 0.450 256 I N 2.843 123.464 120.570 0.085 0.000 2.342 256 I HA 0.261 4.396 4.170 -0.058 0.000 0.291 256 I C 0.067 176.272 176.117 0.146 0.000 1.010 256 I CA -0.522 60.863 61.300 0.141 0.000 1.308 256 I CB 0.598 38.622 38.000 0.041 0.000 1.400 256 I HN 0.178 nan 8.210 nan 0.000 0.488 257 K N 4.960 125.473 120.400 0.188 0.000 2.164 257 K HA 0.716 5.002 4.320 -0.058 0.000 0.258 257 K C -0.642 176.027 176.600 0.115 0.000 0.951 257 K CA -0.612 55.737 56.287 0.103 0.000 0.844 257 K CB 2.244 34.779 32.500 0.058 0.000 1.099 257 K HN 0.668 nan 8.250 nan 0.000 0.435 258 A N 0.998 123.780 122.820 -0.062 0.000 2.312 258 A HA 0.297 4.583 4.320 -0.058 0.000 0.326 258 A C 0.956 178.266 177.584 -0.457 0.000 1.172 258 A CA -0.343 51.457 52.037 -0.394 0.000 0.821 258 A CB 0.568 19.072 19.000 -0.826 0.000 1.166 258 A HN 0.738 nan 8.150 nan 0.000 0.493 259 S N 1.075 116.409 115.700 -0.609 0.000 2.561 259 S HA 0.213 4.648 4.470 -0.058 0.000 0.225 259 S C 0.307 174.910 174.600 0.004 0.000 0.977 259 S CA 0.571 58.481 58.200 -0.483 0.000 0.926 259 S CB -0.773 61.766 63.200 -1.102 0.000 0.769 259 S HN 0.999 nan 8.310 nan 0.000 0.533 260 F N 0.000 119.929 119.950 -0.035 0.000 2.286 260 F HA 0.000 4.492 4.527 -0.058 0.000 0.279 260 F CA 0.000 57.951 58.000 -0.082 0.000 1.383 260 F CB 0.000 38.881 39.000 -0.199 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574