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 3mnh_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTAGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.206 175.328 -0.204 0.000 0.993 3 H CA 0.000 55.929 56.048 -0.198 0.000 1.023 3 H CB 0.000 29.509 29.762 -0.421 0.000 1.292 4 H N 1.450 120.544 119.070 0.041 0.000 2.389 4 H HA 0.012 4.654 4.556 0.142 0.000 0.299 4 H C 0.362 175.741 175.328 0.085 0.000 1.081 4 H CA 1.139 57.211 56.048 0.039 0.000 1.345 4 H CB 0.226 30.036 29.762 0.080 0.000 1.393 4 H HN 0.605 nan 8.280 nan 0.000 0.520 5 W N 0.721 122.074 121.300 0.088 0.000 2.126 5 W HA 0.498 5.247 4.660 0.147 0.000 0.346 5 W C -0.100 176.397 176.519 -0.038 0.000 1.279 5 W CA -0.077 57.231 57.345 -0.062 0.000 1.259 5 W CB 0.235 29.491 29.460 -0.340 0.000 1.133 5 W HN 0.319 nan 8.180 nan 0.000 0.592 6 G N 0.700 109.649 108.800 0.249 0.000 2.604 6 G HA2 0.344 4.390 3.960 0.143 0.000 0.242 6 G HA3 0.344 4.390 3.960 0.143 0.000 0.242 6 G C -1.804 173.038 174.900 -0.097 0.000 1.208 6 G CA -0.722 44.320 45.100 -0.097 0.000 0.912 6 G HN 0.480 nan 8.290 nan 0.000 0.502 7 Y N 0.847 121.108 120.300 -0.065 0.000 2.641 7 Y HA 0.455 5.089 4.550 0.141 0.000 0.248 7 Y C 1.572 177.390 175.900 -0.137 0.000 1.170 7 Y CA -0.088 57.980 58.100 -0.054 0.000 1.201 7 Y CB 1.086 39.512 38.460 -0.057 0.000 1.232 7 Y HN 0.675 nan 8.280 nan 0.000 0.537 8 G N 0.191 108.962 108.800 -0.048 0.000 2.563 8 G HA2 0.070 4.115 3.960 0.143 0.000 0.283 8 G HA3 0.070 4.115 3.960 0.143 0.000 0.283 8 G C 0.876 175.738 174.900 -0.064 0.000 1.309 8 G CA -0.400 44.669 45.100 -0.051 0.000 1.022 8 G HN 0.180 nan 8.290 nan 0.000 0.501 9 K N -1.293 119.047 120.400 -0.101 0.000 2.097 9 K HA -0.099 4.306 4.320 0.143 0.000 0.206 9 K C 1.588 177.997 176.600 -0.319 0.000 1.049 9 K CA 1.156 57.307 56.287 -0.228 0.000 0.933 9 K CB -0.069 32.222 32.500 -0.348 0.000 0.717 9 K HN 0.567 nan 8.250 nan 0.000 0.442 10 H N -1.209 117.800 119.070 -0.101 0.000 2.705 10 H HA 0.078 4.720 4.556 0.143 0.000 0.269 10 H C 0.343 175.309 175.328 -0.604 0.000 0.998 10 H CA 0.499 56.363 56.048 -0.306 0.000 1.193 10 H CB 0.627 30.277 29.762 -0.186 0.000 1.485 10 H HN 0.379 nan 8.280 nan 0.000 0.521 11 N N -0.182 118.375 118.700 -0.238 0.000 2.232 11 N HA 0.073 4.899 4.740 0.143 0.000 0.240 11 N C 0.754 176.355 175.510 0.151 0.000 1.307 11 N CA -0.026 52.932 53.050 -0.153 0.000 0.859 11 N CB 0.029 38.360 38.487 -0.261 0.000 1.260 11 N HN 0.034 nan 8.380 nan 0.000 0.501 12 G N 1.058 109.917 108.800 0.099 0.000 2.535 12 G HA2 0.369 4.415 3.960 0.143 0.000 0.282 12 G HA3 0.369 4.415 3.960 0.143 0.000 0.282 12 G C -1.581 172.999 174.900 -0.534 0.000 1.350 12 G CA -1.285 43.774 45.100 -0.068 0.000 1.039 12 G HN -0.103 nan 8.290 nan 0.000 0.509 13 P HA -0.112 nan 4.420 nan 0.000 0.217 13 P C 1.638 178.434 177.300 -0.839 0.000 1.148 13 P CA 1.361 63.333 63.100 -1.880 0.000 0.828 13 P CB 0.171 31.115 31.700 -1.260 0.000 0.783 14 E N -1.621 118.311 120.200 -0.447 0.000 2.478 14 E HA -0.181 4.254 4.350 0.143 0.000 0.198 14 E C 1.271 177.762 176.600 -0.182 0.000 1.046 14 E CA 1.132 57.365 56.400 -0.279 0.000 0.870 14 E CB -1.164 28.362 29.700 -0.290 0.000 0.818 14 E HN 0.496 nan 8.360 nan 0.000 0.527 15 H N -1.299 117.755 119.070 -0.026 0.000 2.595 15 H HA 0.058 4.700 4.556 0.143 0.000 0.265 15 H C 1.002 176.441 175.328 0.185 0.000 0.953 15 H CA 0.124 56.230 56.048 0.096 0.000 1.197 15 H CB 0.076 29.911 29.762 0.121 0.000 1.438 15 H HN 0.194 nan 8.280 nan 0.000 0.531 16 W N 1.899 123.293 121.300 0.156 0.000 2.364 16 W HA -0.132 4.611 4.660 0.139 0.000 0.281 16 W C 2.322 178.923 176.519 0.137 0.000 1.219 16 W CA 1.289 58.723 57.345 0.148 0.000 1.220 16 W CB -1.164 28.315 29.460 0.033 0.000 1.127 16 W HN 0.578 nan 8.180 nan 0.000 0.556 17 H N -0.957 118.284 119.070 0.286 0.000 2.489 17 H HA -0.002 4.640 4.556 0.143 0.000 0.293 17 H C 1.794 177.189 175.328 0.112 0.000 1.066 17 H CA 1.714 57.866 56.048 0.174 0.000 1.305 17 H CB -0.566 29.250 29.762 0.091 0.000 1.386 17 H HN 0.020 nan 8.280 nan 0.000 0.551 18 K N 0.141 120.212 120.400 -0.549 0.000 2.103 18 K HA -0.089 4.317 4.320 0.143 0.000 0.204 18 K C 1.159 177.635 176.600 -0.206 0.000 1.052 18 K CA 1.353 57.431 56.287 -0.350 0.000 0.945 18 K CB 0.188 32.514 32.500 -0.289 0.000 0.722 18 K HN 0.401 nan 8.250 nan 0.000 0.443 19 D N -0.622 119.640 120.400 -0.231 0.000 2.271 19 D HA 0.015 4.741 4.640 0.143 0.000 0.206 19 D C -0.273 175.498 176.300 -0.881 0.000 0.967 19 D CA 0.783 54.446 54.000 -0.562 0.000 0.867 19 D CB 0.417 40.783 40.800 -0.725 0.000 0.960 19 D HN 0.038 nan 8.370 nan 0.000 0.509 20 F N 0.101 120.036 119.950 -0.024 0.000 2.686 20 F HA 0.296 4.909 4.527 0.143 0.000 0.365 20 F C -1.879 173.938 175.800 0.028 0.000 1.196 20 F CA -1.946 56.036 58.000 -0.031 0.000 1.198 20 F CB 1.930 40.866 39.000 -0.108 0.000 1.454 20 F HN -0.250 nan 8.300 nan 0.000 0.539 21 P HA -0.132 nan 4.420 nan 0.000 0.225 21 P C 1.944 179.323 177.300 0.131 0.000 1.148 21 P CA 0.872 64.048 63.100 0.126 0.000 0.779 21 P CB 0.413 32.152 31.700 0.065 0.000 0.780 22 I N -0.019 120.628 120.570 0.128 0.000 2.850 22 I HA -0.164 4.091 4.170 0.143 0.000 0.266 22 I C 1.946 178.131 176.117 0.113 0.000 1.257 22 I CA 0.471 61.832 61.300 0.102 0.000 1.465 22 I CB -0.920 37.129 38.000 0.082 0.000 1.091 22 I HN -0.144 nan 8.210 nan 0.000 0.467 23 A N -0.041 122.877 122.820 0.163 0.000 1.986 23 A HA -0.241 4.165 4.320 0.143 0.000 0.220 23 A C 2.084 179.732 177.584 0.107 0.000 1.171 23 A CA 1.677 53.815 52.037 0.168 0.000 0.640 23 A CB -0.536 18.625 19.000 0.268 0.000 0.811 23 A HN 0.510 nan 8.150 nan 0.000 0.451 24 K N -0.026 120.427 120.400 0.088 0.000 2.577 24 K HA 0.238 4.644 4.320 0.143 0.000 0.210 24 K C 0.903 177.525 176.600 0.036 0.000 1.048 24 K CA 0.062 56.370 56.287 0.035 0.000 1.188 24 K CB 0.356 32.858 32.500 0.002 0.000 0.910 24 K HN 0.417 nan 8.250 nan 0.000 0.483 25 G N 0.757 109.588 108.800 0.053 0.000 2.553 25 G HA2 -0.017 4.029 3.960 0.143 0.000 0.278 25 G HA3 -0.017 4.029 3.960 0.143 0.000 0.278 25 G C 0.482 175.410 174.900 0.047 0.000 1.349 25 G CA -0.347 44.783 45.100 0.050 0.000 1.037 25 G HN 0.089 nan 8.290 nan 0.000 0.508 26 E N -0.696 119.534 120.200 0.050 0.000 2.474 26 E HA 0.010 4.446 4.350 0.143 0.000 0.194 26 E C 1.311 177.955 176.600 0.073 0.000 1.041 26 E CA 0.209 56.639 56.400 0.050 0.000 0.874 26 E CB 0.373 30.100 29.700 0.046 0.000 0.914 26 E HN 0.640 nan 8.360 nan 0.000 0.498 27 R N 0.241 120.796 120.500 0.091 0.000 2.711 27 R HA 0.259 4.685 4.340 0.143 0.000 0.350 27 R C -0.099 176.299 176.300 0.163 0.000 1.146 27 R CA -0.410 55.771 56.100 0.135 0.000 1.190 27 R CB 0.306 30.686 30.300 0.135 0.000 1.312 27 R HN -0.237 nan 8.270 nan 0.000 0.635 28 Q N 0.821 120.701 119.800 0.135 0.000 2.260 28 Q HA 0.412 4.837 4.340 0.143 0.000 0.242 28 Q C -0.452 175.641 176.000 0.154 0.000 0.932 28 Q CA -0.168 55.715 55.803 0.133 0.000 0.891 28 Q CB 2.095 30.884 28.738 0.085 0.000 1.222 28 Q HN 0.325 nan 8.270 nan 0.000 0.453 29 S N 1.719 117.505 115.700 0.142 0.000 2.599 29 S HA 0.654 5.210 4.470 0.143 0.000 0.294 29 S C -2.371 172.196 174.600 -0.055 0.000 1.094 29 S CA -1.130 57.095 58.200 0.041 0.000 0.931 29 S CB 2.065 65.292 63.200 0.044 0.000 1.093 29 S HN 0.446 nan 8.310 nan 0.000 0.488 30 P HA 0.474 nan 4.420 nan 0.000 0.279 30 P C -0.941 176.157 177.300 -0.336 0.000 1.282 30 P CA -0.412 62.323 63.100 -0.609 0.000 0.788 30 P CB 0.521 31.696 31.700 -0.875 0.000 1.139 31 V N -4.265 115.442 119.914 -0.345 0.000 3.130 31 V HA 0.556 4.762 4.120 0.143 0.000 0.310 31 V C -0.792 175.208 176.094 -0.155 0.000 1.158 31 V CA -1.121 61.036 62.300 -0.239 0.000 1.029 31 V CB 1.492 33.079 31.823 -0.394 0.000 1.057 31 V HN 0.424 nan 8.190 nan 0.000 0.436 32 D N 0.941 121.252 120.400 -0.147 0.000 2.308 32 D HA 0.423 5.149 4.640 0.143 0.000 0.251 32 D C -0.338 175.845 176.300 -0.196 0.000 1.127 32 D CA -0.109 53.814 54.000 -0.128 0.000 0.876 32 D CB 0.895 41.630 40.800 -0.108 0.000 1.176 32 D HN 0.638 nan 8.370 nan 0.000 0.446 33 I N 3.673 124.100 120.570 -0.238 0.000 2.291 33 I HA 0.104 4.360 4.170 0.143 0.000 0.292 33 I C 0.224 176.126 176.117 -0.358 0.000 1.064 33 I CA -0.440 60.618 61.300 -0.404 0.000 1.269 33 I CB 0.789 38.372 38.000 -0.696 0.000 1.418 33 I HN 0.363 nan 8.210 nan 0.000 0.485 34 D N 5.549 125.794 120.400 -0.259 0.000 2.339 34 D HA 0.028 4.754 4.640 0.143 0.000 0.241 34 D C 1.354 177.549 176.300 -0.176 0.000 1.183 34 D CA -0.125 53.779 54.000 -0.160 0.000 0.859 34 D CB 1.366 42.118 40.800 -0.080 0.000 1.067 34 D HN 0.651 nan 8.370 nan 0.000 0.484 35 T N 1.190 115.620 114.554 -0.207 0.000 2.951 35 T HA -0.137 4.299 4.350 0.143 0.000 0.268 35 T C 1.289 175.863 174.700 -0.211 0.000 1.073 35 T CA 1.061 63.048 62.100 -0.190 0.000 1.134 35 T CB -0.331 68.442 68.868 -0.159 0.000 0.884 35 T HN 0.494 nan 8.240 nan 0.000 0.479 36 H N -0.276 118.807 119.070 0.022 0.000 2.548 36 H HA 0.302 4.944 4.556 0.143 0.000 0.265 36 H C 1.869 177.202 175.328 0.008 0.000 0.969 36 H CA 0.794 56.856 56.048 0.022 0.000 1.155 36 H CB 0.386 30.156 29.762 0.013 0.000 1.394 36 H HN 0.292 nan 8.280 nan 0.000 0.570 37 T N -0.302 114.293 114.554 0.068 0.000 3.001 37 T HA 0.312 4.748 4.350 0.143 0.000 0.251 37 T C 0.929 175.641 174.700 0.021 0.000 1.040 37 T CA 0.151 62.274 62.100 0.038 0.000 0.985 37 T CB 0.028 68.905 68.868 0.016 0.000 1.011 37 T HN 0.362 nan 8.240 nan 0.000 0.509 38 A N 1.883 124.710 122.820 0.012 0.000 2.477 38 A HA 0.485 4.890 4.320 0.143 0.000 0.246 38 A C 0.169 177.786 177.584 0.055 0.000 1.078 38 A CA -0.095 51.967 52.037 0.042 0.000 0.770 38 A CB 0.138 19.195 19.000 0.095 0.000 1.011 38 A HN 0.227 nan 8.150 nan 0.000 0.494 39 K N 2.223 122.656 120.400 0.056 0.000 2.248 39 K HA 0.305 4.711 4.320 0.143 0.000 0.281 39 K C -0.758 175.863 176.600 0.036 0.000 1.054 39 K CA -0.359 55.955 56.287 0.045 0.000 0.903 39 K CB 0.196 32.713 32.500 0.029 0.000 1.077 39 K HN 0.566 nan 8.250 nan 0.000 0.474 40 Y N 3.484 123.728 120.300 -0.093 0.000 2.544 40 Y HA 0.163 4.801 4.550 0.147 0.000 0.330 40 Y C -0.602 175.247 175.900 -0.085 0.000 1.136 40 Y CA -0.025 57.990 58.100 -0.142 0.000 1.417 40 Y CB 0.548 38.923 38.460 -0.142 0.000 1.229 40 Y HN 0.672 nan 8.280 nan 0.000 0.532 41 D N 8.947 128.933 120.400 -0.690 0.000 2.462 41 D HA 0.283 5.009 4.640 0.143 0.000 0.245 41 D C -2.223 173.633 176.300 -0.739 0.000 1.122 41 D CA -2.468 51.202 54.000 -0.550 0.000 0.864 41 D CB 1.701 42.359 40.800 -0.236 0.000 1.098 41 D HN 0.383 nan 8.370 nan 0.000 0.541 42 P HA -0.048 nan 4.420 nan 0.000 0.237 42 P C 0.819 177.984 177.300 -0.224 0.000 1.178 42 P CA 0.377 63.166 63.100 -0.519 0.000 0.766 42 P CB 0.196 31.742 31.700 -0.256 0.000 0.876 43 S N -1.293 114.294 115.700 -0.188 0.000 2.593 43 S HA 0.096 4.652 4.470 0.143 0.000 0.217 43 S C 0.813 175.375 174.600 -0.063 0.000 0.966 43 S CA -0.333 57.811 58.200 -0.093 0.000 0.914 43 S CB -0.909 62.249 63.200 -0.070 0.000 0.776 43 S HN 0.039 nan 8.310 nan 0.000 0.523 44 L N 2.508 123.680 121.223 -0.085 0.000 2.360 44 L HA 0.320 4.746 4.340 0.143 0.000 0.276 44 L C 0.327 177.214 176.870 0.028 0.000 1.121 44 L CA -0.387 54.452 54.840 -0.002 0.000 0.845 44 L CB 0.761 42.824 42.059 0.005 0.000 1.143 44 L HN 0.129 nan 8.230 nan 0.000 0.452 45 K N 4.019 124.457 120.400 0.063 0.000 2.168 45 K HA 0.320 4.726 4.320 0.143 0.000 0.258 45 K C -2.264 174.408 176.600 0.120 0.000 1.010 45 K CA -1.625 54.699 56.287 0.061 0.000 0.929 45 K CB 0.171 32.690 32.500 0.031 0.000 0.998 45 K HN 0.272 nan 8.250 nan 0.000 0.479 46 P HA 0.004 nan 4.420 nan 0.000 0.269 46 P C -0.453 176.880 177.300 0.055 0.000 1.215 46 P CA -0.055 63.110 63.100 0.107 0.000 0.780 46 P CB 0.455 32.178 31.700 0.038 0.000 0.898 47 L N 1.003 122.247 121.223 0.035 0.000 2.452 47 L HA 0.200 4.626 4.340 0.143 0.000 0.267 47 L C 0.841 177.637 176.870 -0.123 0.000 1.188 47 L CA 0.372 55.136 54.840 -0.128 0.000 0.821 47 L CB 0.494 42.431 42.059 -0.203 0.000 1.102 47 L HN 0.356 nan 8.230 nan 0.000 0.470 48 S N 2.146 117.748 115.700 -0.163 0.000 2.669 48 S HA 0.499 5.055 4.470 0.143 0.000 0.315 48 S C -0.795 173.671 174.600 -0.224 0.000 1.106 48 S CA -0.652 57.455 58.200 -0.154 0.000 1.107 48 S CB 0.837 63.970 63.200 -0.112 0.000 0.990 48 S HN 0.269 nan 8.310 nan 0.000 0.471 49 V N 4.986 124.736 119.914 -0.274 0.000 2.347 49 V HA 0.489 4.695 4.120 0.143 0.000 0.280 49 V C -0.099 175.772 176.094 -0.372 0.000 1.021 49 V CA -0.564 61.461 62.300 -0.458 0.000 0.847 49 V CB 1.500 32.964 31.823 -0.599 0.000 0.990 49 V HN 0.860 nan 8.190 nan 0.000 0.444 50 S N 4.972 120.508 115.700 -0.273 0.000 2.516 50 S HA 0.467 5.022 4.470 0.143 0.000 0.268 50 S C -0.373 174.304 174.600 0.129 0.000 1.251 50 S CA -0.347 57.809 58.200 -0.074 0.000 1.153 50 S CB 0.178 63.363 63.200 -0.025 0.000 1.009 50 S HN 0.659 nan 8.310 nan 0.000 0.479 51 Y N 1.598 121.880 120.300 -0.029 0.000 2.612 51 Y HA 0.136 4.771 4.550 0.142 0.000 0.250 51 Y C 1.713 177.609 175.900 -0.008 0.000 1.175 51 Y CA -1.444 56.641 58.100 -0.025 0.000 1.205 51 Y CB -0.135 38.303 38.460 -0.037 0.000 1.201 51 Y HN 0.576 nan 8.280 nan 0.000 0.532 52 D N -0.797 119.683 120.400 0.133 0.000 2.264 52 D HA -0.145 4.581 4.640 0.143 0.000 0.208 52 D C 0.804 177.145 176.300 0.069 0.000 0.966 52 D CA 0.985 55.031 54.000 0.076 0.000 0.864 52 D CB 0.132 40.956 40.800 0.041 0.000 0.933 52 D HN 0.252 nan 8.370 nan 0.000 0.499 53 Q N 0.308 120.156 119.800 0.079 0.000 2.188 53 Q HA 0.356 4.781 4.340 0.143 0.000 0.212 53 Q C 0.117 176.173 176.000 0.092 0.000 0.846 53 Q CA -0.286 55.558 55.803 0.070 0.000 0.989 53 Q CB 1.061 29.832 28.738 0.057 0.000 1.114 53 Q HN 0.297 nan 8.270 nan 0.000 0.488 54 A N 1.095 123.981 122.820 0.110 0.000 2.540 54 A HA 0.213 4.619 4.320 0.143 0.000 0.239 54 A C 0.109 177.832 177.584 0.230 0.000 1.061 54 A CA 0.598 52.733 52.037 0.164 0.000 0.758 54 A CB 0.224 19.283 19.000 0.099 0.000 0.991 54 A HN 0.078 nan 8.150 nan 0.000 0.502 55 T N 2.683 117.414 114.554 0.294 0.000 2.912 55 T HA 0.434 4.870 4.350 0.143 0.000 0.326 55 T C 0.277 175.034 174.700 0.095 0.000 1.080 55 T CA -0.033 62.169 62.100 0.169 0.000 1.000 55 T CB 0.378 69.309 68.868 0.106 0.000 1.008 55 T HN 0.930 nan 8.240 nan 0.000 0.473 56 S N 3.346 118.980 115.700 -0.110 0.000 2.580 56 S HA 0.523 5.078 4.470 0.143 0.000 0.274 56 S C 0.867 175.299 174.600 -0.280 0.000 1.329 56 S CA -0.810 57.030 58.200 -0.600 0.000 1.036 56 S CB 0.938 63.793 63.200 -0.575 0.000 0.919 56 S HN 0.575 nan 8.310 nan 0.000 0.515 57 L N 0.520 121.580 121.223 -0.270 0.000 2.586 57 L HA 0.492 4.918 4.340 0.143 0.000 0.204 57 L C 1.197 178.032 176.870 -0.059 0.000 1.053 57 L CA 0.048 54.818 54.840 -0.118 0.000 0.856 57 L CB 0.186 42.195 42.059 -0.084 0.000 1.192 57 L HN 0.706 nan 8.230 nan 0.000 0.484 58 R N -0.209 120.248 120.500 -0.072 0.000 2.692 58 R HA 0.545 4.971 4.340 0.143 0.000 0.269 58 R C -2.007 174.233 176.300 -0.100 0.000 1.030 58 R CA -0.550 55.528 56.100 -0.038 0.000 0.882 58 R CB 2.781 33.045 30.300 -0.060 0.000 1.250 58 R HN -0.014 nan 8.270 nan 0.000 0.465 59 I N 5.092 125.577 120.570 -0.141 0.000 2.545 59 I HA 0.525 4.780 4.170 0.143 0.000 0.292 59 I C -1.561 174.454 176.117 -0.170 0.000 1.040 59 I CA -0.980 60.160 61.300 -0.266 0.000 1.068 59 I CB 1.589 39.237 38.000 -0.587 0.000 1.251 59 I HN 0.644 nan 8.210 nan 0.000 0.424 60 L N 4.911 126.066 121.223 -0.114 0.000 2.445 60 L HA 0.638 5.064 4.340 0.143 0.000 0.262 60 L C -1.531 175.321 176.870 -0.030 0.000 0.974 60 L CA -0.823 53.971 54.840 -0.077 0.000 0.822 60 L CB 1.901 43.918 42.059 -0.069 0.000 1.339 60 L HN 0.508 nan 8.230 nan 0.000 0.409 61 N N 2.232 120.911 118.700 -0.035 0.000 2.420 61 N HA 0.164 4.989 4.740 0.143 0.000 0.249 61 N C -0.211 175.270 175.510 -0.047 0.000 1.033 61 N CA -0.309 52.739 53.050 -0.004 0.000 0.944 61 N CB 0.881 39.360 38.487 -0.012 0.000 1.113 61 N HN 0.885 nan 8.380 nan 0.000 0.502 62 N N 2.936 121.574 118.700 -0.104 0.000 2.268 62 N HA 0.160 4.986 4.740 0.143 0.000 0.204 62 N C 1.010 176.426 175.510 -0.157 0.000 1.124 62 N CA 0.248 53.201 53.050 -0.161 0.000 0.838 62 N CB 0.067 38.401 38.487 -0.256 0.000 0.994 62 N HN 0.628 nan 8.380 nan 0.000 0.489 63 G N 0.507 109.263 108.800 -0.073 0.000 2.176 63 G HA2 -0.327 3.719 3.960 0.143 0.000 0.253 63 G HA3 -0.327 3.719 3.960 0.143 0.000 0.253 63 G C 0.613 175.664 174.900 0.251 0.000 0.979 63 G CA 0.640 45.752 45.100 0.020 0.000 0.641 63 G HN 0.740 nan 8.290 nan 0.000 0.530 64 H N -1.812 117.428 119.070 0.283 0.000 3.643 64 H HA 0.709 5.351 4.556 0.143 0.000 0.256 64 H C 0.812 176.303 175.328 0.271 0.000 1.107 64 H CA 0.942 57.252 56.048 0.438 0.000 1.175 64 H CB 0.210 30.248 29.762 0.461 0.000 1.519 64 H HN 1.373 nan 8.280 nan 0.000 0.565 65 A N 1.174 124.005 122.820 0.018 0.000 2.506 65 A HA 0.517 4.923 4.320 0.143 0.000 0.305 65 A C -1.929 175.705 177.584 0.083 0.000 1.166 65 A CA -0.709 51.343 52.037 0.025 0.000 0.638 65 A CB 0.545 19.502 19.000 -0.072 0.000 1.336 65 A HN 0.222 nan 8.150 nan 0.000 0.493 66 F N 0.024 120.040 119.950 0.109 0.000 2.495 66 F HA 0.826 5.440 4.527 0.146 0.000 0.327 66 F C -0.557 175.230 175.800 -0.021 0.000 1.103 66 F CA -1.152 56.830 58.000 -0.031 0.000 0.949 66 F CB 1.236 40.164 39.000 -0.120 0.000 1.142 66 F HN 0.286 nan 8.300 nan 0.000 0.457 67 N N 1.954 120.664 118.700 0.017 0.000 2.399 67 N HA 0.514 5.340 4.740 0.143 0.000 0.295 67 N C -1.201 174.198 175.510 -0.184 0.000 1.048 67 N CA -0.679 52.324 53.050 -0.077 0.000 0.886 67 N CB 2.369 40.817 38.487 -0.065 0.000 1.185 67 N HN 0.535 nan 8.380 nan 0.000 0.487 68 V N 1.865 121.511 119.914 -0.447 0.000 2.407 68 V HA 0.298 4.503 4.120 0.143 0.000 0.278 68 V C 0.220 176.084 176.094 -0.383 0.000 1.037 68 V CA -0.480 61.469 62.300 -0.585 0.000 0.900 68 V CB 0.964 32.120 31.823 -1.112 0.000 0.983 68 V HN 0.549 nan 8.190 nan 0.000 0.459 69 E N 3.576 123.590 120.200 -0.310 0.000 2.195 69 E HA 0.618 5.054 4.350 0.143 0.000 0.271 69 E C -1.520 174.897 176.600 -0.304 0.000 0.923 69 E CA -0.480 55.838 56.400 -0.137 0.000 0.790 69 E CB 2.302 31.940 29.700 -0.102 0.000 1.155 69 E HN 0.487 nan 8.360 nan 0.000 0.402 70 F N 0.666 120.607 119.950 -0.016 0.000 2.538 70 F HA 0.186 4.800 4.527 0.145 0.000 0.325 70 F C 0.300 176.123 175.800 0.038 0.000 1.066 70 F CA -1.004 57.007 58.000 0.019 0.000 0.946 70 F CB 1.281 40.286 39.000 0.009 0.000 1.199 70 F HN 0.301 nan 8.300 nan 0.000 0.473 71 D N 1.586 122.111 120.400 0.207 0.000 2.371 71 D HA 0.089 4.815 4.640 0.143 0.000 0.256 71 D C -0.246 176.174 176.300 0.200 0.000 1.193 71 D CA -0.049 54.046 54.000 0.158 0.000 0.881 71 D CB 0.536 41.405 40.800 0.114 0.000 1.143 71 D HN 0.534 nan 8.370 nan 0.000 0.473 72 D N 0.968 121.502 120.400 0.223 0.000 2.696 72 D HA -0.015 4.711 4.640 0.143 0.000 0.269 72 D C 0.578 177.052 176.300 0.291 0.000 1.319 72 D CA -0.301 53.863 54.000 0.274 0.000 0.826 72 D CB -0.398 40.691 40.800 0.482 0.000 1.086 72 D HN 0.172 nan 8.370 nan 0.000 0.481 73 S N -1.259 114.557 115.700 0.194 0.000 2.575 73 S HA 0.132 4.687 4.470 0.143 0.000 0.215 73 S C 0.645 175.322 174.600 0.127 0.000 0.966 73 S CA -0.117 58.185 58.200 0.170 0.000 0.911 73 S CB 0.171 63.443 63.200 0.120 0.000 0.780 73 S HN 0.265 nan 8.310 nan 0.000 0.514 74 Q N -0.074 119.786 119.800 0.101 0.000 2.565 74 Q HA 0.308 4.734 4.340 0.143 0.000 0.294 74 Q C -1.817 174.200 176.000 0.028 0.000 1.005 74 Q CA -0.920 54.918 55.803 0.059 0.000 0.771 74 Q CB 1.050 29.819 28.738 0.051 0.000 1.486 74 Q HN 0.019 nan 8.270 nan 0.000 0.422 75 D N 1.508 121.908 120.400 0.001 0.000 2.745 75 D HA 0.037 4.763 4.640 0.143 0.000 0.229 75 D C 0.262 176.568 176.300 0.010 0.000 1.088 75 D CA 0.651 54.639 54.000 -0.020 0.000 1.054 75 D CB 0.224 41.004 40.800 -0.033 0.000 1.132 75 D HN 0.266 nan 8.370 nan 0.000 0.464 76 K N -0.015 120.403 120.400 0.030 0.000 2.244 76 K HA 0.221 4.627 4.320 0.143 0.000 0.200 76 K C 0.578 177.220 176.600 0.070 0.000 1.052 76 K CA 0.326 56.645 56.287 0.053 0.000 0.980 76 K CB 0.726 33.270 32.500 0.074 0.000 0.838 76 K HN 0.107 nan 8.250 nan 0.000 0.481 77 A N 1.709 124.565 122.820 0.061 0.000 2.410 77 A HA 0.492 4.897 4.320 0.143 0.000 0.289 77 A C -0.667 177.016 177.584 0.166 0.000 1.200 77 A CA -0.685 51.421 52.037 0.115 0.000 0.751 77 A CB 0.775 19.701 19.000 -0.122 0.000 1.161 77 A HN 0.005 nan 8.150 nan 0.000 0.459 78 V N 0.450 120.491 119.914 0.212 0.000 3.040 78 V HA 0.912 5.118 4.120 0.143 0.000 0.312 78 V C -1.030 175.100 176.094 0.060 0.000 1.115 78 V CA -1.022 61.355 62.300 0.128 0.000 0.998 78 V CB 1.711 33.543 31.823 0.014 0.000 1.042 78 V HN 1.027 nan 8.190 nan 0.000 0.433 79 L N 2.490 123.686 121.223 -0.046 0.000 2.341 79 L HA 0.840 5.266 4.340 0.143 0.000 0.278 79 L C -0.352 176.421 176.870 -0.161 0.000 1.005 79 L CA 0.040 54.732 54.840 -0.247 0.000 0.818 79 L CB 1.516 43.189 42.059 -0.642 0.000 1.259 79 L HN 0.958 nan 8.230 nan 0.000 0.418 80 K N 2.863 123.162 120.400 -0.168 0.000 2.469 80 K HA 0.874 5.279 4.320 0.143 0.000 0.268 80 K C -0.251 176.263 176.600 -0.143 0.000 1.027 80 K CA -0.626 55.597 56.287 -0.106 0.000 0.893 80 K CB 1.739 34.200 32.500 -0.064 0.000 1.460 80 K HN 0.918 nan 8.250 nan 0.000 0.449 81 G N 0.092 108.832 108.800 -0.100 0.000 2.553 81 G HA2 0.033 4.079 3.960 0.143 0.000 0.242 81 G HA3 0.033 4.079 3.960 0.143 0.000 0.242 81 G C 0.509 175.335 174.900 -0.124 0.000 1.277 81 G CA 0.113 45.160 45.100 -0.087 0.000 0.910 81 G HN 1.316 nan 8.290 nan 0.000 0.576 82 G N -0.501 108.250 108.800 -0.081 0.000 2.614 82 G HA2 -0.063 3.982 3.960 0.143 0.000 0.303 82 G HA3 -0.063 3.982 3.960 0.143 0.000 0.303 82 G C -0.366 174.525 174.900 -0.015 0.000 1.270 82 G CA 1.829 46.893 45.100 -0.061 0.000 0.988 82 G HN 1.569 nan 8.290 nan 0.000 0.551 83 P HA 0.264 nan 4.420 nan 0.000 0.255 83 P C 0.637 177.901 177.300 -0.059 0.000 1.248 83 P CA 0.271 63.362 63.100 -0.016 0.000 0.807 83 P CB -0.004 31.702 31.700 0.011 0.000 1.150 84 L N 0.176 121.330 121.223 -0.114 0.000 2.375 84 L HA 0.375 4.801 4.340 0.143 0.000 0.271 84 L C 0.518 177.397 176.870 0.016 0.000 1.107 84 L CA -0.333 54.450 54.840 -0.094 0.000 0.806 84 L CB 0.615 42.534 42.059 -0.234 0.000 1.146 84 L HN -0.215 nan 8.230 nan 0.000 0.447 85 D N 1.668 122.127 120.400 0.098 0.000 2.308 85 D HA 0.543 5.269 4.640 0.143 0.000 0.242 85 D C 0.258 176.626 176.300 0.113 0.000 1.059 85 D CA 0.479 54.524 54.000 0.075 0.000 0.830 85 D CB 2.073 42.906 40.800 0.055 0.000 1.161 85 D HN 0.749 nan 8.370 nan 0.000 0.494 86 G N 1.846 110.676 108.800 0.050 0.000 2.631 86 G HA2 -0.146 3.899 3.960 0.143 0.000 0.504 86 G HA3 -0.146 3.899 3.960 0.143 0.000 0.504 86 G C -0.629 174.300 174.900 0.048 0.000 1.306 86 G CA -0.878 44.218 45.100 -0.006 0.000 0.897 86 G HN 0.416 nan 8.290 nan 0.000 0.520 87 T N 0.898 115.400 114.554 -0.086 0.000 2.779 87 T HA 0.625 5.060 4.350 0.143 0.000 0.280 87 T C -1.112 173.475 174.700 -0.188 0.000 0.987 87 T CA -0.021 62.041 62.100 -0.062 0.000 0.966 87 T CB 1.090 69.888 68.868 -0.117 0.000 0.933 87 T HN 0.493 nan 8.240 nan 0.000 0.442 88 Y N 1.917 122.104 120.300 -0.187 0.000 2.341 88 Y HA 0.482 5.120 4.550 0.147 0.000 0.338 88 Y C 0.800 176.578 175.900 -0.203 0.000 0.965 88 Y CA -1.059 56.917 58.100 -0.206 0.000 1.108 88 Y CB 1.273 39.647 38.460 -0.144 0.000 1.180 88 Y HN 0.355 nan 8.280 nan 0.000 0.458 89 R N 2.610 122.905 120.500 -0.340 0.000 2.349 89 R HA 0.379 4.805 4.340 0.143 0.000 0.299 89 R C -0.964 175.257 176.300 -0.133 0.000 1.027 89 R CA -1.117 54.792 56.100 -0.318 0.000 0.958 89 R CB 1.165 31.075 30.300 -0.650 0.000 1.047 89 R HN 0.543 nan 8.270 nan 0.000 0.468 90 L N 4.204 125.410 121.223 -0.028 0.000 2.410 90 L HA 0.097 4.523 4.340 0.143 0.000 0.273 90 L C 0.550 177.374 176.870 -0.077 0.000 1.144 90 L CA 0.807 55.484 54.840 -0.270 0.000 0.863 90 L CB 0.563 42.308 42.059 -0.524 0.000 1.140 90 L HN 0.802 nan 8.230 nan 0.000 0.463 91 I N 2.459 123.050 120.570 0.035 0.000 3.565 91 I HA 0.190 4.446 4.170 0.143 0.000 0.287 91 I C -0.325 175.902 176.117 0.183 0.000 1.193 91 I CA 0.020 61.438 61.300 0.196 0.000 1.402 91 I CB 0.306 38.477 38.000 0.286 0.000 1.284 91 I HN 0.878 nan 8.210 nan 0.000 0.454 92 Q N 0.486 120.353 119.800 0.113 0.000 2.522 92 Q HA 0.400 4.826 4.340 0.143 0.000 0.285 92 Q C -1.198 174.902 176.000 0.166 0.000 0.982 92 Q CA -0.810 55.093 55.803 0.168 0.000 0.805 92 Q CB 1.391 30.166 28.738 0.060 0.000 1.457 92 Q HN 0.196 nan 8.270 nan 0.000 0.394 93 F N -1.087 118.953 119.950 0.150 0.000 2.579 93 F HA 0.923 5.535 4.527 0.142 0.000 0.324 93 F C -0.542 175.221 175.800 -0.063 0.000 1.058 93 F CA -0.648 57.329 58.000 -0.039 0.000 0.944 93 F CB 1.859 40.788 39.000 -0.117 0.000 1.245 93 F HN 0.855 nan 8.300 nan 0.000 0.477 94 H N -0.832 118.304 119.070 0.110 0.000 2.960 94 H HA 0.598 5.239 4.556 0.142 0.000 0.323 94 H C -2.312 172.842 175.328 -0.291 0.000 1.326 94 H CA -1.169 54.795 56.048 -0.139 0.000 1.124 94 H CB 1.620 31.306 29.762 -0.126 0.000 1.853 94 H HN 0.670 nan 8.280 nan 0.000 0.536 95 F N -0.114 119.747 119.950 -0.149 0.000 2.611 95 F HA 0.481 5.095 4.527 0.145 0.000 0.324 95 F C 0.204 176.015 175.800 0.019 0.000 1.061 95 F CA -0.672 57.344 58.000 0.027 0.000 0.954 95 F CB 1.891 40.997 39.000 0.176 0.000 1.301 95 F HN 0.414 nan 8.300 nan 0.000 0.482 96 H N 0.003 119.398 119.070 0.543 0.000 2.600 96 H HA 0.387 5.030 4.556 0.145 0.000 0.357 96 H C -1.420 174.244 175.328 0.559 0.000 1.106 96 H CA -0.883 55.377 56.048 0.354 0.000 1.193 96 H CB 2.166 32.093 29.762 0.275 0.000 1.594 96 H HN 0.811 nan 8.280 nan 0.000 0.526 97 W N 1.164 122.712 121.300 0.414 0.000 3.018 97 W HA 0.676 5.422 4.660 0.142 0.000 0.352 97 W C -0.868 175.867 176.519 0.360 0.000 1.230 97 W CA -1.361 56.192 57.345 0.348 0.000 1.162 97 W CB 0.499 30.188 29.460 0.382 0.000 1.483 97 W HN 0.703 nan 8.180 nan 0.000 0.584 98 G N -0.260 108.849 108.800 0.515 0.000 2.597 98 G HA2 0.424 4.469 3.960 0.143 0.000 0.317 98 G HA3 0.424 4.469 3.960 0.143 0.000 0.317 98 G C 0.267 175.407 174.900 0.400 0.000 1.230 98 G CA -0.410 44.936 45.100 0.409 0.000 0.996 98 G HN 0.959 nan 8.290 nan 0.000 0.490 99 S N -1.229 114.660 115.700 0.315 0.000 2.489 99 S HA 0.233 4.789 4.470 0.143 0.000 0.228 99 S C 0.668 175.377 174.600 0.182 0.000 0.995 99 S CA 0.212 58.557 58.200 0.242 0.000 0.934 99 S CB -0.374 62.948 63.200 0.204 0.000 0.771 99 S HN 0.326 nan 8.310 nan 0.000 0.522 100 L N 0.486 121.810 121.223 0.168 0.000 2.376 100 L HA 0.500 4.926 4.340 0.143 0.000 0.258 100 L C -0.045 176.880 176.870 0.092 0.000 1.013 100 L CA -0.932 53.974 54.840 0.110 0.000 0.822 100 L CB 1.445 43.558 42.059 0.090 0.000 1.388 100 L HN -0.205 nan 8.230 nan 0.000 0.413 101 D N 1.128 121.561 120.400 0.055 0.000 2.263 101 D HA -0.080 4.646 4.640 0.143 0.000 0.208 101 D C 1.680 177.986 176.300 0.011 0.000 0.971 101 D CA 1.275 55.296 54.000 0.036 0.000 0.867 101 D CB 0.083 40.893 40.800 0.017 0.000 0.929 101 D HN 0.812 nan 8.370 nan 0.000 0.492 102 G N -0.072 108.726 108.800 -0.003 0.000 3.088 102 G HA2 0.016 4.061 3.960 0.143 0.000 0.212 102 G HA3 0.016 4.061 3.960 0.143 0.000 0.212 102 G C 0.426 175.272 174.900 -0.090 0.000 1.173 102 G CA -0.086 44.984 45.100 -0.049 0.000 0.779 102 G HN 0.342 nan 8.290 nan 0.000 0.540 103 Q N -3.262 116.493 119.800 -0.075 0.000 2.534 103 Q HA 0.610 5.036 4.340 0.143 0.000 0.290 103 Q C 0.104 175.976 176.000 -0.215 0.000 0.991 103 Q CA -0.553 55.113 55.803 -0.230 0.000 0.783 103 Q CB 1.549 30.183 28.738 -0.174 0.000 1.470 103 Q HN 0.375 nan 8.270 nan 0.000 0.406 104 G N 0.431 108.866 108.800 -0.608 0.000 3.110 104 G HA2 -0.167 3.878 3.960 0.143 0.000 0.205 104 G HA3 -0.167 3.878 3.960 0.143 0.000 0.205 104 G C 0.047 174.817 174.900 -0.216 0.000 1.019 104 G CA 0.077 44.973 45.100 -0.341 0.000 0.826 104 G HN 1.088 nan 8.290 nan 0.000 0.481 105 S N 0.385 115.994 115.700 -0.151 0.000 2.603 105 S HA 0.625 5.181 4.470 0.143 0.000 0.268 105 S C 0.829 175.434 174.600 0.008 0.000 1.317 105 S CA 0.458 58.742 58.200 0.140 0.000 1.012 105 S CB 2.189 65.638 63.200 0.413 0.000 0.926 105 S HN 0.324 nan 8.310 nan 0.000 0.539 106 E N 0.800 121.097 120.200 0.161 0.000 2.045 106 E HA 0.020 4.456 4.350 0.143 0.000 0.190 106 E C -0.069 176.516 176.600 -0.025 0.000 0.968 106 E CA 0.531 56.973 56.400 0.069 0.000 0.813 106 E CB -0.239 29.451 29.700 -0.015 0.000 0.780 106 E HN 0.773 nan 8.360 nan 0.000 0.455 107 H N 0.605 119.786 119.070 0.184 0.000 2.757 107 H HA 0.102 4.740 4.556 0.137 0.000 0.370 107 H C 0.150 175.618 175.328 0.234 0.000 1.172 107 H CA 0.592 56.753 56.048 0.188 0.000 1.426 107 H CB 0.799 30.717 29.762 0.260 0.000 1.438 107 H HN 0.054 nan 8.280 nan 0.000 0.612 108 T N -1.320 113.345 114.554 0.184 0.000 2.906 108 T HA 0.622 5.057 4.350 0.143 0.000 0.295 108 T C -0.937 173.734 174.700 -0.048 0.000 1.075 108 T CA -1.019 61.088 62.100 0.011 0.000 1.005 108 T CB 1.253 70.078 68.868 -0.071 0.000 1.136 108 T HN 0.281 nan 8.240 nan 0.000 0.498 109 V N 2.278 122.111 119.914 -0.136 0.000 2.376 109 V HA 0.357 4.563 4.120 0.143 0.000 0.287 109 V C -0.614 175.395 176.094 -0.142 0.000 1.015 109 V CA -0.685 61.511 62.300 -0.174 0.000 0.834 109 V CB 0.889 32.644 31.823 -0.113 0.000 1.001 109 V HN 1.119 nan 8.190 nan 0.000 0.428 110 D N 5.031 125.346 120.400 -0.141 0.000 2.686 110 D HA -0.181 4.544 4.640 0.143 0.000 0.235 110 D C 1.027 177.277 176.300 -0.085 0.000 1.160 110 D CA 0.948 54.897 54.000 -0.085 0.000 0.645 110 D CB -0.435 40.340 40.800 -0.042 0.000 1.039 110 D HN 0.852 nan 8.370 nan 0.000 0.423 111 K N -2.856 117.484 120.400 -0.100 0.000 3.472 111 K HA -0.274 4.132 4.320 0.143 0.000 0.315 111 K C 0.573 177.092 176.600 -0.135 0.000 1.320 111 K CA 1.250 57.478 56.287 -0.099 0.000 0.962 111 K CB -1.315 31.142 32.500 -0.072 0.000 1.251 111 K HN 0.578 nan 8.250 nan 0.000 0.443 112 K N 2.319 122.614 120.400 -0.176 0.000 2.322 112 K HA 0.154 4.560 4.320 0.143 0.000 0.283 112 K C -0.392 176.000 176.600 -0.347 0.000 1.042 112 K CA -0.008 56.113 56.287 -0.276 0.000 0.958 112 K CB 0.590 32.889 32.500 -0.335 0.000 0.984 112 K HN -0.015 nan 8.250 nan 0.000 0.473 113 K N 3.247 123.432 120.400 -0.359 0.000 2.138 113 K HA 0.224 4.630 4.320 0.143 0.000 0.263 113 K C -0.963 175.374 176.600 -0.439 0.000 0.965 113 K CA -0.653 55.442 56.287 -0.319 0.000 0.868 113 K CB 1.000 33.320 32.500 -0.300 0.000 1.083 113 K HN 0.397 nan 8.250 nan 0.000 0.443 114 Y N -0.287 119.908 120.300 -0.174 0.000 2.545 114 Y HA 0.242 4.877 4.550 0.141 0.000 0.324 114 Y C 1.300 177.193 175.900 -0.012 0.000 1.220 114 Y CA -0.323 57.730 58.100 -0.077 0.000 1.290 114 Y CB 1.217 39.675 38.460 -0.004 0.000 1.355 114 Y HN 0.730 nan 8.280 nan 0.000 0.516 115 A N 0.728 123.680 122.820 0.220 0.000 2.015 115 A HA 0.382 4.788 4.320 0.143 0.000 0.219 115 A C 0.733 178.463 177.584 0.244 0.000 1.163 115 A CA 1.583 53.715 52.037 0.158 0.000 0.646 115 A CB -0.518 18.553 19.000 0.119 0.000 0.806 115 A HN 0.735 nan 8.150 nan 0.000 0.448 116 A N -1.626 121.389 122.820 0.326 0.000 2.586 116 A HA 0.659 5.065 4.320 0.143 0.000 0.290 116 A C -1.034 176.825 177.584 0.457 0.000 1.086 116 A CA -0.288 52.011 52.037 0.436 0.000 0.665 116 A CB 0.779 20.070 19.000 0.485 0.000 1.279 116 A HN 0.212 nan 8.150 nan 0.000 0.423 117 E N 0.184 120.669 120.200 0.475 0.000 2.263 117 E HA 0.511 4.946 4.350 0.143 0.000 0.268 117 E C -1.913 174.790 176.600 0.171 0.000 0.884 117 E CA -0.667 55.918 56.400 0.308 0.000 0.766 117 E CB 1.726 31.579 29.700 0.255 0.000 1.196 117 E HN 0.734 nan 8.360 nan 0.000 0.416 118 L N 4.639 125.889 121.223 0.046 0.000 2.292 118 L HA 0.408 4.833 4.340 0.143 0.000 0.284 118 L C -1.448 175.330 176.870 -0.153 0.000 1.065 118 L CA -0.013 54.652 54.840 -0.292 0.000 0.806 118 L CB 0.879 42.754 42.059 -0.307 0.000 1.175 118 L HN 0.633 nan 8.230 nan 0.000 0.431 119 H N 5.394 124.313 119.070 -0.251 0.000 2.646 119 H HA 0.463 5.107 4.556 0.147 0.000 0.328 119 H C -1.051 174.157 175.328 -0.199 0.000 0.998 119 H CA -0.876 55.090 56.048 -0.136 0.000 1.225 119 H CB 1.414 31.098 29.762 -0.130 0.000 1.457 119 H HN 0.506 nan 8.280 nan 0.000 0.505 120 L N 4.617 125.876 121.223 0.060 0.000 2.255 120 L HA 0.268 4.694 4.340 0.143 0.000 0.289 120 L C -0.406 176.440 176.870 -0.041 0.000 1.046 120 L CA -0.635 54.213 54.840 0.015 0.000 0.816 120 L CB 1.029 43.133 42.059 0.076 0.000 1.197 120 L HN 0.345 nan 8.230 nan 0.000 0.427 121 V N 2.875 122.732 119.914 -0.095 0.000 2.439 121 V HA 0.402 4.608 4.120 0.143 0.000 0.282 121 V C -0.514 175.506 176.094 -0.124 0.000 1.039 121 V CA -0.606 61.701 62.300 0.011 0.000 0.913 121 V CB 1.076 33.003 31.823 0.173 0.000 0.983 121 V HN 0.650 nan 8.190 nan 0.000 0.460 122 H N 3.200 122.372 119.070 0.170 0.000 2.768 122 H HA 0.635 5.277 4.556 0.144 0.000 0.371 122 H C -0.865 174.694 175.328 0.384 0.000 1.151 122 H CA -0.667 55.504 56.048 0.205 0.000 1.165 122 H CB 1.613 31.445 29.762 0.117 0.000 1.722 122 H HN 0.783 nan 8.280 nan 0.000 0.543 123 W N 1.175 122.714 121.300 0.398 0.000 2.761 123 W HA 0.452 5.196 4.660 0.140 0.000 0.340 123 W C -0.744 175.777 176.519 0.004 0.000 1.072 123 W CA -0.904 56.604 57.345 0.271 0.000 1.215 123 W CB 0.994 30.613 29.460 0.265 0.000 1.420 123 W HN 0.455 nan 8.180 nan 0.000 0.519 124 N N 2.777 121.423 118.700 -0.090 0.000 2.452 124 N HA 0.034 4.860 4.740 0.143 0.000 0.266 124 N C 0.449 175.811 175.510 -0.246 0.000 1.175 124 N CA 0.483 53.117 53.050 -0.693 0.000 0.945 124 N CB 0.958 39.077 38.487 -0.613 0.000 1.063 124 N HN 0.522 nan 8.380 nan 0.000 0.472 128 Y N 1.584 121.937 120.300 0.089 0.000 2.466 128 Y HA 0.377 5.010 4.550 0.139 0.000 0.272 128 Y C 1.844 177.802 175.900 0.096 0.000 1.169 128 Y CA 0.592 58.737 58.100 0.076 0.000 1.285 128 Y CB 0.979 39.462 38.460 0.038 0.000 1.078 128 Y HN 0.463 nan 8.280 nan 0.000 0.523 129 G N 0.518 109.520 108.800 0.337 0.000 2.363 129 G HA2 -0.329 3.717 3.960 0.143 0.000 0.238 129 G HA3 -0.329 3.717 3.960 0.143 0.000 0.238 129 G C -0.103 174.834 174.900 0.062 0.000 1.062 129 G CA 0.581 45.827 45.100 0.244 0.000 0.629 129 G HN 0.529 nan 8.290 nan 0.000 0.514 130 D N -2.174 118.062 120.400 -0.273 0.000 2.622 130 D HA 0.545 5.271 4.640 0.143 0.000 0.255 130 D C 0.522 176.265 176.300 -0.928 0.000 1.246 130 D CA -0.283 53.244 54.000 -0.789 0.000 0.795 130 D CB -0.028 40.571 40.800 -0.336 0.000 1.369 130 D HN 0.283 nan 8.370 nan 0.000 0.425 131 F N 1.003 120.189 119.950 -1.273 0.000 2.134 131 F HA 0.084 4.696 4.527 0.143 0.000 0.299 131 F C 2.084 177.668 175.800 -0.359 0.000 1.097 131 F CA 2.291 59.782 58.000 -0.849 0.000 1.264 131 F CB -0.297 38.278 39.000 -0.708 0.000 1.001 131 F HN 0.514 nan 8.300 nan 0.000 0.479 132 G N 0.396 109.058 108.800 -0.229 0.000 2.432 132 G HA2 -0.209 3.837 3.960 0.143 0.000 0.219 132 G HA3 -0.209 3.837 3.960 0.143 0.000 0.219 132 G C 1.728 176.482 174.900 -0.244 0.000 1.135 132 G CA 0.597 45.584 45.100 -0.187 0.000 0.767 132 G HN 0.188 nan 8.290 nan 0.000 0.550 133 K N 0.844 121.111 120.400 -0.223 0.000 2.076 133 K HA 0.183 4.589 4.320 0.143 0.000 0.204 133 K C 2.898 179.328 176.600 -0.284 0.000 1.051 133 K CA 0.967 57.141 56.287 -0.190 0.000 0.949 133 K CB -0.778 31.672 32.500 -0.083 0.000 0.726 133 K HN 0.223 nan 8.250 nan 0.000 0.443 134 A N 1.709 124.380 122.820 -0.249 0.000 1.917 134 A HA -0.163 4.242 4.320 0.143 0.000 0.219 134 A C 2.284 179.662 177.584 -0.344 0.000 1.182 134 A CA 2.254 54.159 52.037 -0.220 0.000 0.633 134 A CB -0.960 18.073 19.000 0.056 0.000 0.819 134 A HN 0.175 nan 8.150 nan 0.000 0.448 135 V N -2.640 117.001 119.914 -0.456 0.000 3.078 135 V HA -0.175 4.030 4.120 0.143 0.000 0.265 135 V C 1.596 177.538 176.094 -0.254 0.000 1.122 135 V CA 1.969 64.043 62.300 -0.377 0.000 1.141 135 V CB -1.068 30.486 31.823 -0.449 0.000 0.735 135 V HN 0.643 nan 8.190 nan 0.000 0.498 136 Q N 0.129 119.766 119.800 -0.270 0.000 2.403 136 Q HA 0.198 4.623 4.340 0.143 0.000 0.203 136 Q C 0.106 175.962 176.000 -0.240 0.000 0.932 136 Q CA 0.185 55.859 55.803 -0.215 0.000 0.945 136 Q CB 0.232 28.852 28.738 -0.196 0.000 1.045 136 Q HN 0.668 nan 8.270 nan 0.000 0.511 137 Q N 0.130 119.742 119.800 -0.313 0.000 2.345 137 Q HA 0.219 4.645 4.340 0.143 0.000 0.268 137 Q C -1.996 173.922 176.000 -0.138 0.000 1.054 137 Q CA -2.176 53.436 55.803 -0.319 0.000 0.835 137 Q CB 1.394 29.688 28.738 -0.740 0.000 1.339 137 Q HN -0.100 nan 8.270 nan 0.000 0.447 138 P HA -0.106 nan 4.420 nan 0.000 0.223 138 P C 0.136 177.463 177.300 0.045 0.000 1.151 138 P CA 1.177 64.278 63.100 0.001 0.000 0.787 138 P CB 0.364 32.077 31.700 0.020 0.000 0.788 139 D N -1.379 119.080 120.400 0.099 0.000 2.670 139 D HA 0.152 4.878 4.640 0.143 0.000 0.255 139 D C 1.479 177.966 176.300 0.312 0.000 1.286 139 D CA -0.507 53.611 54.000 0.197 0.000 0.830 139 D CB -0.826 40.107 40.800 0.221 0.000 1.065 139 D HN 0.012 nan 8.370 nan 0.000 0.486 140 G N 0.144 109.053 108.800 0.183 0.000 2.453 140 G HA2 0.155 4.201 3.960 0.143 0.000 0.215 140 G HA3 0.155 4.201 3.960 0.143 0.000 0.215 140 G C 0.614 175.698 174.900 0.307 0.000 1.147 140 G CA 0.169 45.393 45.100 0.207 0.000 0.802 140 G HN 0.273 nan 8.290 nan 0.000 0.535 141 L N 0.107 121.480 121.223 0.250 0.000 2.341 141 L HA 0.744 5.169 4.340 0.143 0.000 0.267 141 L C -0.623 176.314 176.870 0.111 0.000 1.009 141 L CA -1.089 53.908 54.840 0.261 0.000 0.819 141 L CB 2.393 44.503 42.059 0.085 0.000 1.323 141 L HN 0.058 nan 8.230 nan 0.000 0.425 142 A N 2.234 125.066 122.820 0.020 0.000 2.343 142 A HA 0.766 5.171 4.320 0.143 0.000 0.308 142 A C -1.102 176.354 177.584 -0.214 0.000 1.092 142 A CA -0.455 51.371 52.037 -0.352 0.000 0.751 142 A CB 1.687 20.212 19.000 -0.793 0.000 1.203 142 A HN 0.351 nan 8.150 nan 0.000 0.452 143 V N 3.217 122.847 119.914 -0.473 0.000 2.448 143 V HA 0.389 4.595 4.120 0.143 0.000 0.295 143 V C -0.605 175.321 176.094 -0.281 0.000 1.025 143 V CA -0.527 61.510 62.300 -0.439 0.000 0.859 143 V CB 1.428 32.591 31.823 -1.100 0.000 0.988 143 V HN 0.815 nan 8.190 nan 0.000 0.431 144 L N 4.542 125.749 121.223 -0.026 0.000 2.276 144 L HA 0.789 5.214 4.340 0.143 0.000 0.286 144 L C 0.609 177.558 176.870 0.132 0.000 1.061 144 L CA 0.521 55.376 54.840 0.024 0.000 0.807 144 L CB 1.074 43.168 42.059 0.059 0.000 1.177 144 L HN 0.752 nan 8.230 nan 0.000 0.429 145 G N 6.097 115.003 108.800 0.177 0.000 2.416 145 G HA2 0.661 4.707 3.960 0.143 0.000 0.324 145 G HA3 0.661 4.707 3.960 0.143 0.000 0.324 145 G C -1.048 173.814 174.900 -0.062 0.000 1.194 145 G CA -0.376 44.867 45.100 0.240 0.000 0.922 145 G HN 0.543 nan 8.290 nan 0.000 0.467 146 I N 1.591 122.098 120.570 -0.105 0.000 2.499 146 I HA 0.341 4.597 4.170 0.143 0.000 0.288 146 I C -0.854 175.164 176.117 -0.165 0.000 1.048 146 I CA -0.657 60.550 61.300 -0.155 0.000 1.062 146 I CB 2.131 40.108 38.000 -0.039 0.000 1.238 146 I HN 0.251 nan 8.210 nan 0.000 0.426 147 F N 5.825 125.750 119.950 -0.041 0.000 2.371 147 F HA 0.451 5.061 4.527 0.138 0.000 0.329 147 F C -0.077 175.667 175.800 -0.092 0.000 1.107 147 F CA -0.486 57.417 58.000 -0.163 0.000 1.137 147 F CB 0.779 39.328 39.000 -0.753 0.000 1.214 147 F HN 0.139 nan 8.300 nan 0.000 0.536 148 L N 2.861 124.234 121.223 0.250 0.000 2.333 148 L HA 0.440 4.866 4.340 0.143 0.000 0.280 148 L C -0.305 176.715 176.870 0.250 0.000 1.004 148 L CA -0.630 54.339 54.840 0.214 0.000 0.820 148 L CB 1.651 43.853 42.059 0.238 0.000 1.247 148 L HN 0.605 nan 8.230 nan 0.000 0.416 149 K N 1.909 122.434 120.400 0.209 0.000 2.238 149 K HA 0.835 5.241 4.320 0.143 0.000 0.239 149 K C -1.197 175.468 176.600 0.109 0.000 0.987 149 K CA -0.923 55.500 56.287 0.226 0.000 0.857 149 K CB 1.942 34.598 32.500 0.261 0.000 1.154 149 K HN 0.175 nan 8.250 nan 0.000 0.439 150 V N 1.332 121.290 119.914 0.073 0.000 2.407 150 V HA 0.566 4.771 4.120 0.143 0.000 0.278 150 V C 0.388 176.496 176.094 0.023 0.000 1.037 150 V CA 0.497 62.811 62.300 0.024 0.000 0.900 150 V CB 0.567 32.394 31.823 0.006 0.000 0.983 150 V HN 1.108 nan 8.190 nan 0.000 0.459 151 G N 3.422 112.229 108.800 0.013 0.000 3.074 151 G HA2 0.210 4.255 3.960 0.143 0.000 0.127 151 G HA3 0.210 4.255 3.960 0.143 0.000 0.127 151 G C -0.270 174.633 174.900 0.005 0.000 1.216 151 G CA -0.102 45.006 45.100 0.013 0.000 1.390 151 G HN 0.549 nan 8.290 nan 0.000 0.676 152 S N 0.933 116.639 115.700 0.010 0.000 2.576 152 S HA 0.583 5.139 4.470 0.143 0.000 0.276 152 S C 0.699 175.302 174.600 0.005 0.000 1.339 152 S CA 0.199 58.403 58.200 0.007 0.000 1.039 152 S CB 1.270 64.478 63.200 0.013 0.000 0.902 152 S HN 1.189 nan 8.310 nan 0.000 0.516 153 A N 1.860 124.681 122.820 0.002 0.000 2.425 153 A HA 0.380 4.786 4.320 0.143 0.000 0.242 153 A C 0.216 177.811 177.584 0.019 0.000 1.077 153 A CA -0.124 51.913 52.037 0.001 0.000 0.781 153 A CB 0.020 19.020 19.000 0.000 0.000 1.020 153 A HN 0.608 nan 8.150 nan 0.000 0.494 154 K N 2.497 122.916 120.400 0.030 0.000 2.292 154 K HA 0.461 4.867 4.320 0.143 0.000 0.270 154 K C -2.251 174.394 176.600 0.074 0.000 1.062 154 K CA -2.100 54.222 56.287 0.057 0.000 0.916 154 K CB 1.163 33.712 32.500 0.082 0.000 1.166 154 K HN 0.288 nan 8.250 nan 0.000 0.458 155 P HA -0.082 nan 4.420 nan 0.000 0.216 155 P C 0.855 178.222 177.300 0.112 0.000 1.150 155 P CA 0.991 64.134 63.100 0.072 0.000 0.837 155 P CB 0.289 32.020 31.700 0.050 0.000 0.786 156 G N -0.687 108.186 108.800 0.122 0.000 2.679 156 G HA2 -0.146 3.899 3.960 0.143 0.000 0.212 156 G HA3 -0.146 3.899 3.960 0.143 0.000 0.212 156 G C 1.236 176.338 174.900 0.337 0.000 1.137 156 G CA 0.074 45.275 45.100 0.169 0.000 0.787 156 G HN 0.241 nan 8.290 nan 0.000 0.534 157 L N -0.223 121.173 121.223 0.289 0.000 2.446 157 L HA 0.292 4.717 4.340 0.143 0.000 0.219 157 L C 2.463 179.501 176.870 0.280 0.000 1.116 157 L CA 0.983 56.029 54.840 0.343 0.000 0.844 157 L CB 0.105 42.313 42.059 0.247 0.000 0.970 157 L HN 0.198 nan 8.230 nan 0.000 0.457 158 Q N 0.387 120.315 119.800 0.213 0.000 2.170 158 Q HA -0.261 4.165 4.340 0.143 0.000 0.203 158 Q C 2.221 178.328 176.000 0.178 0.000 0.976 158 Q CA 1.970 57.862 55.803 0.149 0.000 0.858 158 Q CB -0.209 28.591 28.738 0.103 0.000 0.907 158 Q HN 0.535 nan 8.270 nan 0.000 0.433 159 K N -0.951 119.616 120.400 0.279 0.000 2.103 159 K HA -0.126 4.279 4.320 0.143 0.000 0.207 159 K C 1.689 178.496 176.600 0.345 0.000 1.048 159 K CA 1.435 57.918 56.287 0.326 0.000 0.930 159 K CB 0.009 32.771 32.500 0.437 0.000 0.716 159 K HN 0.156 nan 8.250 nan 0.000 0.444 160 V N 0.596 120.674 119.914 0.272 0.000 2.307 160 V HA -0.212 3.993 4.120 0.143 0.000 0.245 160 V C 2.318 178.335 176.094 -0.129 0.000 1.045 160 V CA 1.478 63.768 62.300 -0.016 0.000 1.024 160 V CB -0.192 31.669 31.823 0.064 0.000 0.651 160 V HN 0.150 nan 8.190 nan 0.000 0.449 161 V N 0.301 120.211 119.914 -0.006 0.000 2.332 161 V HA -0.274 3.931 4.120 0.143 0.000 0.248 161 V C 2.232 178.274 176.094 -0.087 0.000 1.055 161 V CA 2.211 64.481 62.300 -0.049 0.000 1.038 161 V CB -0.709 31.116 31.823 0.003 0.000 0.651 161 V HN 0.551 nan 8.190 nan 0.000 0.450 162 D N -0.130 120.256 120.400 -0.024 0.000 2.264 162 D HA -0.074 4.652 4.640 0.143 0.000 0.208 162 D C 1.886 178.153 176.300 -0.055 0.000 0.966 162 D CA 0.969 54.957 54.000 -0.020 0.000 0.864 162 D CB 0.063 40.882 40.800 0.031 0.000 0.933 162 D HN 0.405 nan 8.370 nan 0.000 0.499 163 V N 0.672 120.527 119.914 -0.098 0.000 3.406 163 V HA -0.007 4.198 4.120 0.143 0.000 0.263 163 V C 2.391 178.337 176.094 -0.246 0.000 1.172 163 V CA 0.283 62.500 62.300 -0.137 0.000 1.140 163 V CB -0.240 31.498 31.823 -0.143 0.000 0.784 163 V HN 0.168 nan 8.190 nan 0.000 0.467 164 L N -0.183 120.849 121.223 -0.318 0.000 2.127 164 L HA -0.182 4.243 4.340 0.143 0.000 0.211 164 L C 2.320 179.045 176.870 -0.242 0.000 1.089 164 L CA 1.392 55.998 54.840 -0.391 0.000 0.757 164 L CB -0.673 41.110 42.059 -0.459 0.000 0.899 164 L HN 0.330 nan 8.230 nan 0.000 0.434 165 D N -0.100 120.201 120.400 -0.165 0.000 2.182 165 D HA -0.165 4.560 4.640 0.143 0.000 0.201 165 D C 2.270 178.509 176.300 -0.102 0.000 0.986 165 D CA 1.842 55.775 54.000 -0.111 0.000 0.847 165 D CB 0.085 40.839 40.800 -0.078 0.000 0.942 165 D HN 0.400 nan 8.370 nan 0.000 0.467 166 S N 0.087 115.718 115.700 -0.114 0.000 2.558 166 S HA -0.011 4.545 4.470 0.143 0.000 0.217 166 S C 1.371 175.908 174.600 -0.105 0.000 0.975 166 S CA -0.227 57.918 58.200 -0.093 0.000 0.912 166 S CB -0.386 62.767 63.200 -0.078 0.000 0.776 166 S HN 0.390 nan 8.310 nan 0.000 0.526 167 I N -2.464 118.021 120.570 -0.142 0.000 3.083 167 I HA 0.504 4.760 4.170 0.143 0.000 0.336 167 I C 0.959 177.008 176.117 -0.113 0.000 1.497 167 I CA -0.722 60.500 61.300 -0.130 0.000 0.936 167 I CB 0.479 38.375 38.000 -0.174 0.000 1.671 167 I HN -0.065 nan 8.210 nan 0.000 0.535 168 K N 1.680 122.026 120.400 -0.091 0.000 2.147 168 K HA -0.033 4.373 4.320 0.143 0.000 0.205 168 K C 0.615 177.189 176.600 -0.044 0.000 1.049 168 K CA 1.747 57.991 56.287 -0.072 0.000 0.936 168 K CB 0.151 32.617 32.500 -0.055 0.000 0.722 168 K HN 0.694 nan 8.250 nan 0.000 0.446 169 T N -2.079 112.453 114.554 -0.037 0.000 2.912 169 T HA 0.624 5.060 4.350 0.143 0.000 0.288 169 T C -0.407 174.280 174.700 -0.022 0.000 1.030 169 T CA -0.932 61.156 62.100 -0.020 0.000 1.020 169 T CB 1.832 70.691 68.868 -0.016 0.000 1.056 169 T HN 0.162 nan 8.240 nan 0.000 0.480 170 A N 0.552 123.364 122.820 -0.013 0.000 2.546 170 A HA 0.532 4.938 4.320 0.143 0.000 0.243 170 A C 1.631 179.193 177.584 -0.036 0.000 1.063 170 A CA 0.408 52.430 52.037 -0.025 0.000 0.757 170 A CB -1.325 17.656 19.000 -0.031 0.000 0.991 170 A HN 2.359 nan 8.150 nan 0.000 0.503 171 G N 1.604 110.379 108.800 -0.041 0.000 2.213 171 G HA2 -0.194 3.851 3.960 0.143 0.000 0.236 171 G HA3 -0.194 3.851 3.960 0.143 0.000 0.236 171 G C 0.308 175.185 174.900 -0.038 0.000 0.991 171 G CA 0.340 45.417 45.100 -0.038 0.000 0.629 171 G HN 0.740 nan 8.290 nan 0.000 0.517 172 K N 1.428 121.802 120.400 -0.043 0.000 2.270 172 K HA 0.579 4.984 4.320 0.143 0.000 0.276 172 K C 0.503 177.067 176.600 -0.060 0.000 1.023 172 K CA 0.627 56.884 56.287 -0.049 0.000 0.955 172 K CB 1.504 33.971 32.500 -0.055 0.000 0.975 172 K HN 0.817 nan 8.250 nan 0.000 0.471 173 S N -0.161 115.504 115.700 -0.058 0.000 2.595 173 S HA 0.859 5.415 4.470 0.143 0.000 0.281 173 S C -1.163 173.400 174.600 -0.062 0.000 1.117 173 S CA -0.930 57.230 58.200 -0.067 0.000 0.873 173 S CB 2.229 65.396 63.200 -0.055 0.000 1.108 173 S HN 0.621 nan 8.310 nan 0.000 0.477 174 A N 1.107 123.887 122.820 -0.068 0.000 2.515 174 A HA 0.695 5.101 4.320 0.143 0.000 0.298 174 A C -1.270 176.314 177.584 -0.000 0.000 1.059 174 A CA -0.841 51.173 52.037 -0.038 0.000 0.698 174 A CB 0.940 19.909 19.000 -0.052 0.000 1.289 174 A HN 0.813 nan 8.150 nan 0.000 0.404 175 D N 0.408 120.821 120.400 0.023 0.000 2.455 175 D HA 0.293 5.018 4.640 0.143 0.000 0.241 175 D C -1.153 175.235 176.300 0.146 0.000 1.138 175 D CA 1.398 55.426 54.000 0.048 0.000 0.877 175 D CB 0.580 41.393 40.800 0.021 0.000 1.187 175 D HN 0.344 nan 8.370 nan 0.000 0.451 176 F N 1.810 121.703 119.950 -0.094 0.000 2.971 176 F HA 0.087 4.700 4.527 0.142 0.000 0.373 176 F C -0.286 175.464 175.800 -0.083 0.000 1.288 176 F CA -0.544 57.397 58.000 -0.097 0.000 1.204 176 F CB 0.533 39.439 39.000 -0.156 0.000 1.852 176 F HN 0.103 nan 8.300 nan 0.000 0.624 177 T N -0.792 113.635 114.554 -0.211 0.000 2.934 177 T HA 0.396 4.832 4.350 0.143 0.000 0.283 177 T C 0.289 174.855 174.700 -0.222 0.000 1.005 177 T CA -0.356 61.636 62.100 -0.179 0.000 1.041 177 T CB 1.388 70.201 68.868 -0.091 0.000 1.042 177 T HN 0.504 nan 8.240 nan 0.000 0.505 178 N N -1.024 117.600 118.700 -0.126 0.000 2.754 178 N HA -0.173 4.653 4.740 0.143 0.000 0.248 178 N C -1.135 174.326 175.510 -0.082 0.000 1.093 178 N CA 0.447 53.449 53.050 -0.081 0.000 0.699 178 N CB -1.744 36.697 38.487 -0.075 0.000 1.016 178 N HN 0.655 nan 8.380 nan 0.000 0.552 179 F N 1.345 121.163 119.950 -0.221 0.000 2.408 179 F HA 0.418 5.030 4.527 0.142 0.000 0.344 179 F C 0.053 175.923 175.800 0.116 0.000 1.112 179 F CA -1.175 56.749 58.000 -0.126 0.000 1.096 179 F CB 0.936 39.810 39.000 -0.210 0.000 1.129 179 F HN -0.034 nan 8.300 nan 0.000 0.486 180 D N 8.216 128.157 120.400 -0.764 0.000 2.373 180 D HA 0.306 5.031 4.640 0.143 0.000 0.227 180 D C -1.903 174.076 176.300 -0.534 0.000 1.091 180 D CA -2.492 51.265 54.000 -0.404 0.000 0.840 180 D CB 1.824 42.461 40.800 -0.273 0.000 1.060 180 D HN 0.292 nan 8.370 nan 0.000 0.502 181 P HA -0.000 nan 4.420 nan 0.000 0.237 181 P C 0.974 178.320 177.300 0.076 0.000 1.178 181 P CA 0.243 63.380 63.100 0.062 0.000 0.766 181 P CB 0.418 32.129 31.700 0.019 0.000 0.876 182 R N -0.113 120.429 120.500 0.071 0.000 2.193 182 R HA 0.001 4.427 4.340 0.143 0.000 0.229 182 R C 2.379 178.693 176.300 0.023 0.000 1.110 182 R CA 1.227 57.379 56.100 0.086 0.000 0.988 182 R CB -0.938 29.394 30.300 0.053 0.000 0.871 182 R HN 0.225 nan 8.270 nan 0.000 0.458 183 G N 0.217 109.000 108.800 -0.028 0.000 2.776 183 G HA2 -0.094 3.951 3.960 0.143 0.000 0.209 183 G HA3 -0.094 3.951 3.960 0.143 0.000 0.209 183 G C 1.116 176.054 174.900 0.062 0.000 1.145 183 G CA 0.117 45.216 45.100 -0.001 0.000 0.791 183 G HN 0.180 nan 8.290 nan 0.000 0.530 184 L N -0.078 121.187 121.223 0.070 0.000 2.693 184 L HA 0.388 4.814 4.340 0.143 0.000 0.235 184 L C 0.442 177.341 176.870 0.049 0.000 1.127 184 L CA -0.176 54.714 54.840 0.082 0.000 0.914 184 L CB 0.199 42.275 42.059 0.028 0.000 1.193 184 L HN 0.059 nan 8.230 nan 0.000 0.502 185 L N 1.583 122.828 121.223 0.036 0.000 2.334 185 L HA 0.353 4.779 4.340 0.143 0.000 0.277 185 L C -1.792 175.081 176.870 0.006 0.000 1.075 185 L CA -1.845 53.002 54.840 0.012 0.000 0.804 185 L CB 0.581 42.635 42.059 -0.009 0.000 1.174 185 L HN -0.134 nan 8.230 nan 0.000 0.438 186 P HA 0.109 nan 4.420 nan 0.000 0.277 186 P C 0.039 177.324 177.300 -0.024 0.000 1.276 186 P CA -0.369 62.726 63.100 -0.009 0.000 0.788 186 P CB 0.919 32.609 31.700 -0.015 0.000 1.114 187 E N -0.758 119.425 120.200 -0.028 0.000 2.072 187 E HA -0.057 4.379 4.350 0.143 0.000 0.191 187 E C 0.819 177.388 176.600 -0.051 0.000 0.985 187 E CA 0.959 57.338 56.400 -0.035 0.000 0.801 187 E CB -0.114 29.566 29.700 -0.033 0.000 0.750 187 E HN 0.328 nan 8.360 nan 0.000 0.452 188 S N -0.102 115.559 115.700 -0.067 0.000 2.541 188 S HA 0.260 4.816 4.470 0.143 0.000 0.283 188 S C 0.366 174.916 174.600 -0.083 0.000 1.196 188 S CA -0.577 57.570 58.200 -0.088 0.000 1.062 188 S CB 0.715 63.833 63.200 -0.136 0.000 1.009 188 S HN 0.136 nan 8.310 nan 0.000 0.502 189 L N 2.822 124.006 121.223 -0.065 0.000 2.818 189 L HA 0.318 4.743 4.340 0.143 0.000 0.243 189 L C -0.218 176.679 176.870 0.045 0.000 1.185 189 L CA -0.302 54.525 54.840 -0.021 0.000 0.988 189 L CB -0.063 41.984 42.059 -0.020 0.000 1.292 189 L HN 0.528 nan 8.230 nan 0.000 0.519 190 D N 1.179 121.522 120.400 -0.095 0.000 2.414 190 D HA 0.237 4.963 4.640 0.143 0.000 0.242 190 D C -0.464 175.740 176.300 -0.161 0.000 1.129 190 D CA 0.694 54.580 54.000 -0.189 0.000 0.885 190 D CB 0.699 41.157 40.800 -0.570 0.000 1.198 190 D HN 0.117 nan 8.370 nan 0.000 0.437 191 Y N -1.543 118.697 120.300 -0.100 0.000 2.638 191 Y HA 0.595 5.220 4.550 0.125 0.000 0.335 191 Y C -1.387 174.500 175.900 -0.022 0.000 1.155 191 Y CA -1.475 56.571 58.100 -0.091 0.000 1.046 191 Y CB 0.984 39.441 38.460 -0.005 0.000 1.303 191 Y HN 0.235 nan 8.280 nan 0.000 0.460 192 W N 0.816 122.378 121.300 0.436 0.000 2.578 192 W HA 0.646 5.379 4.660 0.122 0.000 0.346 192 W C -0.677 176.101 176.519 0.431 0.000 1.075 192 W CA -0.734 56.806 57.345 0.326 0.000 1.233 192 W CB 2.299 31.919 29.460 0.266 0.000 1.358 192 W HN 0.711 nan 8.180 nan 0.000 0.574 193 T N 2.215 117.137 114.554 0.614 0.000 2.933 193 T HA 0.622 5.058 4.350 0.143 0.000 0.305 193 T C -1.670 173.298 174.700 0.446 0.000 1.092 193 T CA -0.241 62.136 62.100 0.461 0.000 1.008 193 T CB 1.234 70.319 68.868 0.362 0.000 1.102 193 T HN 0.318 nan 8.240 nan 0.000 0.469 194 Y N 2.120 122.564 120.300 0.240 0.000 2.638 194 Y HA 0.814 5.401 4.550 0.062 0.000 0.335 194 Y C -3.261 172.776 175.900 0.228 0.000 1.155 194 Y CA -2.736 55.480 58.100 0.194 0.000 1.046 194 Y CB 0.702 39.257 38.460 0.158 0.000 1.303 194 Y HN 0.378 nan 8.280 nan 0.000 0.460 195 P HA 0.528 nan 4.420 nan 0.000 0.293 195 P C -0.478 176.894 177.300 0.120 0.000 1.300 195 P CA 0.312 63.437 63.100 0.042 0.000 0.792 195 P CB 1.864 33.629 31.700 0.109 0.000 0.925 196 G N 1.638 110.511 108.800 0.122 0.000 2.896 196 G HA2 0.645 4.691 3.960 0.143 0.000 0.247 196 G HA3 0.645 4.691 3.960 0.143 0.000 0.247 196 G C -1.047 174.032 174.900 0.299 0.000 1.187 196 G CA -0.388 44.906 45.100 0.323 0.000 0.837 196 G HN 0.630 nan 8.290 nan 0.000 0.559 197 S N -1.338 114.622 115.700 0.433 0.000 2.661 197 S HA 0.713 5.269 4.470 0.143 0.000 0.285 197 S C -0.456 174.373 174.600 0.382 0.000 1.138 197 S CA -0.747 57.624 58.200 0.285 0.000 0.855 197 S CB 1.175 64.489 63.200 0.189 0.000 1.136 197 S HN 0.643 nan 8.310 nan 0.000 0.484 198 L N 1.602 122.944 121.223 0.199 0.000 2.506 198 L HA 0.197 4.623 4.340 0.143 0.000 0.281 198 L C 1.685 178.684 176.870 0.214 0.000 1.228 198 L CA 0.221 55.179 54.840 0.198 0.000 0.850 198 L CB 0.438 42.532 42.059 0.058 0.000 1.110 198 L HN 1.091 nan 8.230 nan 0.000 0.496 199 T N -3.345 111.383 114.554 0.289 0.000 3.105 199 T HA 0.108 4.544 4.350 0.143 0.000 0.253 199 T C 0.472 175.280 174.700 0.180 0.000 1.047 199 T CA 0.011 62.262 62.100 0.252 0.000 0.944 199 T CB -0.258 68.774 68.868 0.274 0.000 1.016 199 T HN 0.718 nan 8.240 nan 0.000 0.544 200 T N -0.897 113.606 114.554 -0.086 0.000 2.916 200 T HA 0.632 5.068 4.350 0.143 0.000 0.292 200 T C -3.350 170.752 174.700 -0.995 0.000 1.055 200 T CA -2.522 59.174 62.100 -0.672 0.000 1.009 200 T CB 1.539 70.058 68.868 -0.582 0.000 1.118 200 T HN -0.245 nan 8.240 nan 0.000 0.497 201 P HA 0.120 nan 4.420 nan 0.000 0.264 201 P C -1.658 175.009 177.300 -1.055 0.000 1.183 201 P CA -0.888 61.112 63.100 -1.833 0.000 0.763 201 P CB 0.093 29.974 31.700 -3.031 0.000 0.807 202 P HA 0.111 nan 4.420 nan 0.000 0.253 202 P C 0.194 177.253 177.300 -0.402 0.000 1.260 202 P CA 0.191 62.909 63.100 -0.637 0.000 0.800 202 P CB 0.019 31.595 31.700 -0.207 0.000 1.162 203 L N -2.725 118.277 121.223 -0.367 0.000 4.040 203 L HA -0.206 4.219 4.340 0.143 0.000 0.410 203 L C 0.367 177.208 176.870 -0.049 0.000 1.187 203 L CA 0.074 54.815 54.840 -0.166 0.000 0.956 203 L CB -2.261 39.719 42.059 -0.130 0.000 2.022 203 L HN 0.088 nan 8.230 nan 0.000 0.897 204 L N 0.727 121.916 121.223 -0.057 0.000 2.461 204 L HA 0.044 4.470 4.340 0.143 0.000 0.272 204 L C 1.224 178.099 176.870 0.009 0.000 1.197 204 L CA 0.388 55.212 54.840 -0.027 0.000 0.836 204 L CB 0.296 42.320 42.059 -0.059 0.000 1.105 204 L HN 0.141 nan 8.230 nan 0.000 0.477 205 E N 2.176 122.386 120.200 0.017 0.000 2.028 205 E HA 0.098 4.534 4.350 0.143 0.000 0.275 205 E C 0.004 176.614 176.600 0.017 0.000 1.171 205 E CA -0.238 56.188 56.400 0.044 0.000 1.186 205 E CB 0.140 29.871 29.700 0.052 0.000 1.256 205 E HN 0.694 nan 8.360 nan 0.000 0.474 206 C N -0.987 118.313 119.300 0.000 0.000 3.365 206 C HA 0.433 4.979 4.460 0.143 0.000 0.266 206 C C 0.239 175.210 174.990 -0.031 0.000 1.631 206 C CA -0.650 58.351 59.018 -0.028 0.000 1.789 206 C CB -0.962 26.731 27.740 -0.078 0.000 3.088 206 C HN 0.149 nan 8.230 nan 0.000 0.547 207 V N 2.070 121.954 119.914 -0.049 0.000 2.448 207 V HA 0.462 4.668 4.120 0.143 0.000 0.295 207 V C 0.107 176.066 176.094 -0.225 0.000 1.025 207 V CA 0.349 62.530 62.300 -0.198 0.000 0.859 207 V CB 1.840 33.435 31.823 -0.380 0.000 0.988 207 V HN 0.468 nan 8.190 nan 0.000 0.431 208 T N 4.769 119.164 114.554 -0.266 0.000 2.728 208 T HA 0.295 4.731 4.350 0.143 0.000 0.296 208 T C -0.509 173.947 174.700 -0.406 0.000 0.940 208 T CA 0.002 61.945 62.100 -0.261 0.000 1.013 208 T CB 0.114 68.851 68.868 -0.218 0.000 0.912 208 T HN 0.557 nan 8.240 nan 0.000 0.484 209 W N 3.374 124.455 121.300 -0.365 0.000 2.365 209 W HA 0.582 5.313 4.660 0.118 0.000 0.316 209 W C -0.028 176.365 176.519 -0.210 0.000 1.164 209 W CA -0.793 56.353 57.345 -0.331 0.000 1.204 209 W CB 0.643 29.756 29.460 -0.578 0.000 1.213 209 W HN 0.457 nan 8.180 nan 0.000 0.539 210 I N 4.442 125.055 120.570 0.073 0.000 2.466 210 I HA 0.207 4.463 4.170 0.143 0.000 0.279 210 I C -0.831 175.368 176.117 0.137 0.000 1.033 210 I CA -0.818 60.497 61.300 0.025 0.000 1.123 210 I CB 0.864 38.698 38.000 -0.276 0.000 1.237 210 I HN -0.081 nan 8.210 nan 0.000 0.460 211 V N 6.882 126.961 119.914 0.275 0.000 2.370 211 V HA 0.391 4.597 4.120 0.143 0.000 0.283 211 V C 0.345 176.602 176.094 0.272 0.000 1.023 211 V CA -0.587 61.835 62.300 0.203 0.000 0.857 211 V CB 1.791 33.725 31.823 0.184 0.000 0.985 211 V HN 0.492 nan 8.190 nan 0.000 0.443 212 L N 4.438 125.717 121.223 0.094 0.000 2.397 212 L HA 0.320 4.745 4.340 0.143 0.000 0.271 212 L C 1.666 178.584 176.870 0.080 0.000 1.148 212 L CA -0.101 54.772 54.840 0.054 0.000 0.825 212 L CB 0.717 42.771 42.059 -0.008 0.000 1.117 212 L HN 0.716 nan 8.230 nan 0.000 0.456 213 K N 2.274 122.566 120.400 -0.181 0.000 2.103 213 K HA -0.073 4.333 4.320 0.143 0.000 0.204 213 K C 0.610 177.201 176.600 -0.015 0.000 1.052 213 K CA 0.909 57.038 56.287 -0.263 0.000 0.945 213 K CB 0.271 32.240 32.500 -0.885 0.000 0.722 213 K HN 0.621 nan 8.250 nan 0.000 0.443 214 E N 2.140 122.296 120.200 -0.073 0.000 2.152 214 E HA 0.177 4.613 4.350 0.143 0.000 0.285 214 E C -2.417 174.201 176.600 0.031 0.000 1.043 214 E CA -2.749 53.636 56.400 -0.024 0.000 0.839 214 E CB 1.112 30.771 29.700 -0.068 0.000 1.069 214 E HN 0.101 nan 8.360 nan 0.000 0.399 215 P HA 0.131 nan 4.420 nan 0.000 0.274 215 P C -0.450 176.877 177.300 0.046 0.000 1.246 215 P CA -0.164 62.955 63.100 0.032 0.000 0.795 215 P CB 0.480 32.160 31.700 -0.034 0.000 1.006 216 I N -2.589 118.019 120.570 0.063 0.000 2.577 216 I HA 0.572 4.828 4.170 0.143 0.000 0.305 216 I C -0.269 175.897 176.117 0.081 0.000 0.986 216 I CA -0.588 60.753 61.300 0.069 0.000 1.189 216 I CB 1.630 39.679 38.000 0.081 0.000 1.355 216 I HN 0.034 nan 8.210 nan 0.000 0.476 217 S N 3.210 118.949 115.700 0.066 0.000 2.525 217 S HA 0.693 5.249 4.470 0.143 0.000 0.290 217 S C -0.259 174.367 174.600 0.043 0.000 1.152 217 S CA -0.666 57.570 58.200 0.059 0.000 1.072 217 S CB 1.785 65.012 63.200 0.045 0.000 1.027 217 S HN 0.649 nan 8.310 nan 0.000 0.500 218 V N 0.529 120.456 119.914 0.021 0.000 3.001 218 V HA 0.885 5.090 4.120 0.143 0.000 0.314 218 V C 0.043 176.109 176.094 -0.046 0.000 1.099 218 V CA -1.097 61.189 62.300 -0.023 0.000 0.989 218 V CB 1.593 33.369 31.823 -0.079 0.000 1.040 218 V HN 0.863 nan 8.190 nan 0.000 0.434 219 S N 1.156 116.817 115.700 -0.064 0.000 2.617 219 S HA 0.285 4.841 4.470 0.143 0.000 0.269 219 S C 1.358 175.902 174.600 -0.094 0.000 1.292 219 S CA 0.437 58.600 58.200 -0.061 0.000 1.010 219 S CB 1.237 64.409 63.200 -0.047 0.000 0.944 219 S HN 1.413 nan 8.310 nan 0.000 0.536 220 S N 0.806 116.466 115.700 -0.068 0.000 2.387 220 S HA -0.177 4.379 4.470 0.143 0.000 0.230 220 S C 1.578 176.119 174.600 -0.099 0.000 1.035 220 S CA 1.918 60.073 58.200 -0.074 0.000 1.014 220 S CB -0.787 62.388 63.200 -0.042 0.000 0.836 220 S HN 0.817 nan 8.310 nan 0.000 0.466 221 E N 0.808 120.957 120.200 -0.086 0.000 2.106 221 E HA -0.072 4.364 4.350 0.143 0.000 0.192 221 E C 2.376 178.896 176.600 -0.132 0.000 0.984 221 E CA 1.050 57.398 56.400 -0.087 0.000 0.806 221 E CB -0.170 29.494 29.700 -0.060 0.000 0.750 221 E HN 0.612 nan 8.360 nan 0.000 0.458 222 Q N -0.080 119.621 119.800 -0.166 0.000 2.050 222 Q HA -0.115 4.311 4.340 0.143 0.000 0.202 222 Q C 2.320 178.028 176.000 -0.487 0.000 0.980 222 Q CA 1.375 57.027 55.803 -0.252 0.000 0.840 222 Q CB -0.213 28.388 28.738 -0.228 0.000 0.898 222 Q HN 0.197 nan 8.270 nan 0.000 0.424 223 V N 0.887 120.489 119.914 -0.520 0.000 2.626 223 V HA -0.177 4.029 4.120 0.143 0.000 0.252 223 V C 1.967 177.817 176.094 -0.406 0.000 1.067 223 V CA 0.876 62.749 62.300 -0.712 0.000 1.081 223 V CB -0.249 31.309 31.823 -0.442 0.000 0.686 223 V HN 0.371 nan 8.190 nan 0.000 0.468 224 L N 0.105 121.193 121.223 -0.224 0.000 2.079 224 L HA -0.182 4.244 4.340 0.143 0.000 0.210 224 L C 2.441 179.253 176.870 -0.098 0.000 1.081 224 L CA 2.071 56.843 54.840 -0.113 0.000 0.752 224 L CB -1.157 40.858 42.059 -0.073 0.000 0.896 224 L HN 0.403 nan 8.230 nan 0.000 0.433 225 K N -1.571 118.750 120.400 -0.132 0.000 2.155 225 K HA -0.142 4.263 4.320 0.143 0.000 0.203 225 K C 1.976 178.558 176.600 -0.031 0.000 1.052 225 K CA 0.775 57.017 56.287 -0.076 0.000 0.948 225 K CB -0.110 32.344 32.500 -0.077 0.000 0.728 225 K HN 0.087 nan 8.250 nan 0.000 0.448 226 F N 1.522 121.217 119.950 -0.426 0.000 2.216 226 F HA -0.112 4.500 4.527 0.142 0.000 0.300 226 F C 1.883 177.461 175.800 -0.370 0.000 1.085 226 F CA 1.129 58.713 58.000 -0.694 0.000 1.326 226 F CB -0.503 37.626 39.000 -1.452 0.000 1.027 226 F HN -0.057 nan 8.300 nan 0.000 0.497 227 R N 0.114 120.635 120.500 0.035 0.000 2.323 227 R HA -0.034 4.391 4.340 0.143 0.000 0.198 227 R C 1.549 177.927 176.300 0.131 0.000 0.988 227 R CA 0.380 56.611 56.100 0.219 0.000 1.041 227 R CB -0.147 30.256 30.300 0.172 0.000 0.926 227 R HN 0.276 nan 8.270 nan 0.000 0.476 228 K N 0.250 120.683 120.400 0.055 0.000 2.367 228 K HA 0.146 4.552 4.320 0.143 0.000 0.194 228 K C 0.431 177.037 176.600 0.010 0.000 1.027 228 K CA 0.027 56.327 56.287 0.021 0.000 1.075 228 K CB 0.375 32.867 32.500 -0.013 0.000 0.845 228 K HN 0.068 nan 8.250 nan 0.000 0.529 229 L N 1.292 122.532 121.223 0.027 0.000 2.476 229 L HA 0.033 4.459 4.340 0.143 0.000 0.264 229 L C 0.117 176.978 176.870 -0.016 0.000 1.224 229 L CA 0.126 54.972 54.840 0.010 0.000 0.821 229 L CB 0.257 42.364 42.059 0.079 0.000 1.101 229 L HN 0.121 nan 8.230 nan 0.000 0.488 230 N N -0.551 118.128 118.700 -0.035 0.000 2.269 230 N HA 0.269 5.095 4.740 0.143 0.000 0.304 230 N C -0.061 175.431 175.510 -0.029 0.000 1.072 230 N CA -0.712 52.313 53.050 -0.042 0.000 0.802 230 N CB 1.707 40.200 38.487 0.009 0.000 1.348 230 N HN 0.351 nan 8.380 nan 0.000 0.484 231 F N 0.555 120.534 119.950 0.049 0.000 2.259 231 F HA -0.047 4.565 4.527 0.142 0.000 0.298 231 F C 1.623 177.401 175.800 -0.035 0.000 1.088 231 F CA 0.402 58.411 58.000 0.015 0.000 1.358 231 F CB -0.214 38.799 39.000 0.021 0.000 1.040 231 F HN 0.495 nan 8.300 nan 0.000 0.505 232 N N 0.640 119.440 118.700 0.168 0.000 2.445 232 N HA 0.199 5.025 4.740 0.143 0.000 0.264 232 N C 0.488 176.013 175.510 0.024 0.000 1.227 232 N CA 0.140 53.230 53.050 0.067 0.000 0.963 232 N CB 0.720 39.243 38.487 0.060 0.000 1.188 232 N HN 0.081 nan 8.380 nan 0.000 0.491 233 G N -0.665 108.133 108.800 -0.004 0.000 2.572 233 G HA2 0.075 4.121 3.960 0.143 0.000 0.261 233 G HA3 0.075 4.121 3.960 0.143 0.000 0.261 233 G C -0.266 174.629 174.900 -0.007 0.000 1.197 233 G CA -0.513 44.578 45.100 -0.014 0.000 0.870 233 G HN 0.750 nan 8.290 nan 0.000 0.548 234 E N -0.454 119.739 120.200 -0.012 0.000 2.452 234 E HA 0.273 4.709 4.350 0.143 0.000 0.261 234 E C 1.437 178.032 176.600 -0.008 0.000 0.987 234 E CA 0.968 57.362 56.400 -0.010 0.000 0.926 234 E CB 0.039 29.730 29.700 -0.014 0.000 0.934 234 E HN 1.037 nan 8.360 nan 0.000 0.452 235 G N 3.353 112.150 108.800 -0.004 0.000 2.189 235 G HA2 -0.310 3.735 3.960 0.143 0.000 0.267 235 G HA3 -0.310 3.735 3.960 0.143 0.000 0.267 235 G C -0.028 174.871 174.900 -0.001 0.000 0.975 235 G CA 0.671 45.769 45.100 -0.003 0.000 0.644 235 G HN 0.603 nan 8.290 nan 0.000 0.537 236 E N 0.595 120.796 120.200 0.001 0.000 2.250 236 E HA 0.468 4.904 4.350 0.143 0.000 0.265 236 E C -2.334 174.273 176.600 0.012 0.000 1.033 236 E CA -2.154 54.249 56.400 0.004 0.000 0.888 236 E CB 0.797 30.497 29.700 0.001 0.000 1.151 236 E HN 0.087 nan 8.360 nan 0.000 0.412 237 P HA -0.094 nan 4.420 nan 0.000 0.264 237 P C -0.750 176.572 177.300 0.036 0.000 1.183 237 P CA 0.416 63.529 63.100 0.023 0.000 0.763 237 P CB 0.327 32.041 31.700 0.023 0.000 0.807 238 E N 2.389 122.613 120.200 0.039 0.000 2.299 238 E HA 0.010 4.446 4.350 0.143 0.000 0.272 238 E C -0.485 176.161 176.600 0.076 0.000 1.043 238 E CA -0.003 56.427 56.400 0.050 0.000 0.895 238 E CB 0.256 29.979 29.700 0.038 0.000 1.011 238 E HN 0.346 nan 8.360 nan 0.000 0.432 239 E N 4.864 125.131 120.200 0.111 0.000 2.216 239 E HA 0.237 4.672 4.350 0.143 0.000 0.260 239 E C -0.832 175.866 176.600 0.164 0.000 0.880 239 E CA -0.624 55.880 56.400 0.173 0.000 0.765 239 E CB 0.959 30.808 29.700 0.249 0.000 1.174 239 E HN 0.534 nan 8.360 nan 0.000 0.417 240 L N 4.088 125.380 121.223 0.114 0.000 2.426 240 L HA 0.223 4.649 4.340 0.143 0.000 0.271 240 L C 0.697 177.455 176.870 -0.187 0.000 1.169 240 L CA 0.129 54.980 54.840 0.018 0.000 0.836 240 L CB 0.577 42.675 42.059 0.066 0.000 1.112 240 L HN 0.576 nan 8.230 nan 0.000 0.465 241 M N 5.754 125.114 119.600 -0.400 0.000 2.557 241 M HA 0.341 4.907 4.480 0.143 0.000 0.328 241 M C -0.877 175.229 176.300 -0.325 0.000 1.423 241 M CA -0.367 54.325 55.300 -1.014 0.000 1.418 241 M CB -0.066 32.191 32.600 -0.571 0.000 1.381 241 M HN 0.443 nan 8.290 nan 0.000 0.467 242 V N 0.928 120.664 119.914 -0.296 0.000 3.114 242 V HA 0.564 4.769 4.120 0.143 0.000 0.308 242 V C -0.489 175.596 176.094 -0.016 0.000 1.168 242 V CA -0.961 61.320 62.300 -0.031 0.000 1.015 242 V CB 1.955 33.890 31.823 0.187 0.000 1.050 242 V HN 0.747 nan 8.190 nan 0.000 0.433 243 D N 2.320 122.730 120.400 0.018 0.000 2.699 243 D HA -0.151 4.575 4.640 0.143 0.000 0.239 243 D C 0.217 176.311 176.300 -0.343 0.000 1.136 243 D CA 1.362 55.395 54.000 0.055 0.000 0.668 243 D CB -0.877 39.963 40.800 0.066 0.000 1.060 243 D HN 1.071 nan 8.370 nan 0.000 0.429 244 N N 0.308 118.738 118.700 -0.451 0.000 2.758 244 N HA 0.063 4.888 4.740 0.143 0.000 0.293 244 N C -0.079 175.120 175.510 -0.518 0.000 1.273 244 N CA -0.590 51.798 53.050 -1.103 0.000 1.022 244 N CB -0.393 37.638 38.487 -0.760 0.000 1.334 244 N HN 0.432 nan 8.380 nan 0.000 0.519 245 W N -0.465 120.690 121.300 -0.241 0.000 2.666 245 W HA 0.555 5.299 4.660 0.140 0.000 0.334 245 W C -0.428 176.221 176.519 0.216 0.000 1.051 245 W CA -1.109 56.284 57.345 0.080 0.000 1.224 245 W CB 0.710 30.208 29.460 0.064 0.000 1.405 245 W HN -0.122 nan 8.180 nan 0.000 0.513 246 R N 3.352 124.094 120.500 0.403 0.000 2.404 246 R HA 0.445 4.870 4.340 0.143 0.000 0.291 246 R C -2.211 174.237 176.300 0.246 0.000 1.025 246 R CA -1.443 54.762 56.100 0.176 0.000 0.991 246 R CB 1.264 31.669 30.300 0.176 0.000 1.053 246 R HN 0.123 nan 8.270 nan 0.000 0.479 247 P HA 0.088 nan 4.420 nan 0.000 0.274 247 P C -1.084 176.254 177.300 0.064 0.000 1.246 247 P CA -0.324 62.905 63.100 0.216 0.000 0.795 247 P CB 0.691 32.443 31.700 0.086 0.000 1.006 248 A N 2.150 124.994 122.820 0.040 0.000 2.531 248 A HA 0.144 4.550 4.320 0.143 0.000 0.236 248 A C 0.311 177.866 177.584 -0.048 0.000 1.062 248 A CA 0.293 52.304 52.037 -0.044 0.000 0.760 248 A CB -0.419 18.550 19.000 -0.052 0.000 0.995 248 A HN 0.427 nan 8.150 nan 0.000 0.501 249 Q N 0.739 120.499 119.800 -0.066 0.000 2.297 249 Q HA 0.504 4.930 4.340 0.143 0.000 0.269 249 Q C -2.543 173.425 176.000 -0.053 0.000 1.051 249 Q CA -2.038 53.737 55.803 -0.048 0.000 0.869 249 Q CB 0.469 29.193 28.738 -0.024 0.000 1.346 249 Q HN 0.486 nan 8.270 nan 0.000 0.457 250 P HA 0.023 nan 4.420 nan 0.000 0.268 250 P C 0.516 177.795 177.300 -0.035 0.000 1.204 250 P CA -0.200 62.877 63.100 -0.038 0.000 0.768 250 P CB 0.548 32.232 31.700 -0.026 0.000 0.842 251 L N 3.415 124.608 121.223 -0.050 0.000 2.156 251 L HA -0.092 4.334 4.340 0.143 0.000 0.208 251 L C 1.125 177.990 176.870 -0.007 0.000 1.095 251 L CA 1.592 56.401 54.840 -0.051 0.000 0.770 251 L CB -0.737 41.274 42.059 -0.080 0.000 0.914 251 L HN 0.433 nan 8.230 nan 0.000 0.439 252 K N -0.981 119.416 120.400 -0.006 0.000 1.844 252 K HA -0.343 4.063 4.320 0.143 0.000 0.160 252 K C 0.214 176.823 176.600 0.015 0.000 1.448 252 K CA 1.839 58.131 56.287 0.008 0.000 0.446 252 K CB -1.356 31.155 32.500 0.019 0.000 0.635 252 K HN 0.306 nan 8.250 nan 0.000 0.848 253 N N 2.204 120.921 118.700 0.028 0.000 3.250 253 N HA 0.150 4.975 4.740 0.143 0.000 0.307 253 N C -0.832 174.707 175.510 0.048 0.000 1.355 253 N CA 0.054 53.123 53.050 0.031 0.000 1.192 253 N CB 0.355 38.860 38.487 0.031 0.000 1.478 253 N HN 0.164 nan 8.380 nan 0.000 0.543 254 R N 0.096 120.625 120.500 0.049 0.000 2.795 254 R HA 0.394 4.819 4.340 0.143 0.000 0.275 254 R C -0.915 175.420 176.300 0.059 0.000 0.981 254 R CA -0.787 55.359 56.100 0.077 0.000 0.917 254 R CB 2.070 32.445 30.300 0.125 0.000 1.202 254 R HN 0.197 nan 8.270 nan 0.000 0.469 255 Q N 2.239 122.089 119.800 0.083 0.000 2.331 255 Q HA 0.417 4.842 4.340 0.143 0.000 0.267 255 Q C -1.002 175.063 176.000 0.109 0.000 1.006 255 Q CA -0.619 55.225 55.803 0.068 0.000 0.818 255 Q CB 1.632 30.405 28.738 0.059 0.000 1.276 255 Q HN 0.528 nan 8.270 nan 0.000 0.450 256 I N 3.628 124.245 120.570 0.078 0.000 2.395 256 I HA 0.227 4.483 4.170 0.143 0.000 0.289 256 I C -0.106 176.104 176.117 0.154 0.000 1.023 256 I CA -0.135 61.247 61.300 0.137 0.000 1.350 256 I CB 0.941 38.952 38.000 0.019 0.000 1.409 256 I HN 0.378 nan 8.210 nan 0.000 0.507 257 K N 4.903 125.429 120.400 0.210 0.000 2.156 257 K HA 0.769 5.175 4.320 0.143 0.000 0.254 257 K C -0.701 176.010 176.600 0.185 0.000 0.950 257 K CA -0.629 55.746 56.287 0.147 0.000 0.849 257 K CB 2.086 34.647 32.500 0.101 0.000 1.100 257 K HN 0.679 nan 8.250 nan 0.000 0.434 258 A N 0.649 123.489 122.820 0.032 0.000 2.340 258 A HA 0.313 4.718 4.320 0.143 0.000 0.331 258 A C 0.564 177.966 177.584 -0.303 0.000 1.140 258 A CA -0.653 51.261 52.037 -0.204 0.000 0.801 258 A CB 1.100 19.795 19.000 -0.508 0.000 1.234 258 A HN 0.768 nan 8.150 nan 0.000 0.469 259 S N 0.415 115.844 115.700 -0.452 0.000 2.593 259 S HA 0.352 4.907 4.470 0.143 0.000 0.217 259 S C 0.109 174.746 174.600 0.060 0.000 0.966 259 S CA 0.308 58.277 58.200 -0.385 0.000 0.914 259 S CB -0.836 61.780 63.200 -0.974 0.000 0.776 259 S HN 1.221 nan 8.310 nan 0.000 0.523 260 F N 0.103 120.045 119.950 -0.014 0.000 2.664 260 F HA 0.862 5.480 4.527 0.152 0.000 0.317 260 F C -0.798 174.884 175.800 -0.196 0.000 1.108 260 F CA -1.518 56.428 58.000 -0.090 0.000 0.957 260 F CB 1.036 39.909 39.000 -0.211 0.000 1.365 260 F HN -0.033 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.217 120.400 -0.305 0.000 2.780 261 K HA 0.000 4.406 4.320 0.143 0.000 0.191 261 K CA 0.000 56.034 56.287 -0.421 0.000 0.838 261 K CB 0.000 32.069 32.500 -0.719 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543