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 1g0e_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GAAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK 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 0.000 175.247 175.328 -0.135 0.000 0.993 3 H CA 0.000 55.990 56.048 -0.096 0.000 1.023 3 H CB 0.000 29.701 29.762 -0.101 0.000 1.292 4 H N 1.735 120.735 119.070 -0.115 0.000 2.523 4 H HA 0.124 4.682 4.556 0.003 0.000 0.345 4 H C 0.657 175.914 175.328 -0.117 0.000 1.261 4 H CA 0.105 56.126 56.048 -0.045 0.000 1.343 4 H CB 1.103 30.807 29.762 -0.096 0.000 1.650 4 H HN 0.562 nan 8.280 nan 0.000 0.591 5 W N 0.819 122.200 121.300 0.135 0.000 2.187 5 W HA 0.398 5.076 4.660 0.031 0.000 0.348 5 W C -0.484 175.974 176.519 -0.102 0.000 1.282 5 W CA -0.066 57.284 57.345 0.008 0.000 1.271 5 W CB -0.321 29.004 29.460 -0.225 0.000 1.170 5 W HN 0.620 nan 8.180 nan 0.000 0.583 6 G N 1.384 110.261 108.800 0.129 0.000 2.677 6 G HA2 0.394 4.351 3.960 -0.004 0.000 0.283 6 G HA3 0.394 4.351 3.960 -0.004 0.000 0.283 6 G C -1.804 173.004 174.900 -0.153 0.000 1.221 6 G CA -0.712 44.230 45.100 -0.264 0.000 0.851 6 G HN 0.456 nan 8.290 nan 0.000 0.504 7 Y N 0.681 120.921 120.300 -0.101 0.000 2.641 7 Y HA 0.456 4.996 4.550 -0.018 0.000 0.248 7 Y C 1.497 177.311 175.900 -0.142 0.000 1.170 7 Y CA -0.162 57.894 58.100 -0.074 0.000 1.201 7 Y CB 1.056 39.450 38.460 -0.111 0.000 1.232 7 Y HN 0.660 nan 8.280 nan 0.000 0.537 8 G N 0.144 108.915 108.800 -0.048 0.000 2.557 8 G HA2 0.112 4.069 3.960 -0.004 0.000 0.292 8 G HA3 0.112 4.069 3.960 -0.004 0.000 0.292 8 G C 0.896 175.763 174.900 -0.055 0.000 1.237 8 G CA -0.438 44.633 45.100 -0.048 0.000 0.978 8 G HN 0.188 nan 8.290 nan 0.000 0.498 9 K N -1.130 119.207 120.400 -0.104 0.000 2.103 9 K HA -0.137 4.180 4.320 -0.004 0.000 0.207 9 K C 1.553 177.999 176.600 -0.257 0.000 1.048 9 K CA 1.373 57.532 56.287 -0.213 0.000 0.930 9 K CB -0.129 32.151 32.500 -0.366 0.000 0.716 9 K HN 0.603 nan 8.250 nan 0.000 0.444 10 H N -0.806 118.249 119.070 -0.026 0.000 2.575 10 H HA 0.061 4.613 4.556 -0.007 0.000 0.267 10 H C 0.497 175.537 175.328 -0.480 0.000 0.966 10 H CA 0.755 56.681 56.048 -0.203 0.000 1.165 10 H CB 0.493 30.231 29.762 -0.040 0.000 1.433 10 H HN 0.454 nan 8.280 nan 0.000 0.544 11 N N -0.163 118.448 118.700 -0.149 0.000 2.167 11 N HA 0.057 4.795 4.740 -0.004 0.000 0.234 11 N C 0.825 176.467 175.510 0.219 0.000 1.312 11 N CA 0.051 53.087 53.050 -0.023 0.000 0.861 11 N CB -0.110 38.276 38.487 -0.168 0.000 1.217 11 N HN 0.036 nan 8.380 nan 0.000 0.504 12 G N 1.380 110.263 108.800 0.138 0.000 2.611 12 G HA2 0.279 4.236 3.960 -0.004 0.000 0.273 12 G HA3 0.279 4.236 3.960 -0.004 0.000 0.273 12 G C -1.444 173.114 174.900 -0.570 0.000 1.305 12 G CA -1.041 44.025 45.100 -0.057 0.000 1.010 12 G HN -0.069 nan 8.290 nan 0.000 0.509 13 P HA -0.147 nan 4.420 nan 0.000 0.218 13 P C 1.508 178.334 177.300 -0.790 0.000 1.152 13 P CA 1.229 63.292 63.100 -1.729 0.000 0.857 13 P CB 0.229 31.274 31.700 -1.091 0.000 0.787 14 E N -2.134 117.805 120.200 -0.435 0.000 2.478 14 E HA -0.122 4.225 4.350 -0.004 0.000 0.198 14 E C 1.523 178.028 176.600 -0.159 0.000 1.046 14 E CA 0.863 57.108 56.400 -0.257 0.000 0.870 14 E CB -0.609 28.922 29.700 -0.282 0.000 0.818 14 E HN 0.552 nan 8.360 nan 0.000 0.527 15 H N -1.997 117.061 119.070 -0.020 0.000 2.639 15 H HA 0.020 4.574 4.556 -0.003 0.000 0.267 15 H C 1.259 176.710 175.328 0.205 0.000 0.958 15 H CA -0.022 56.088 56.048 0.102 0.000 1.221 15 H CB 0.161 30.013 29.762 0.150 0.000 1.446 15 H HN 0.193 nan 8.280 nan 0.000 0.512 16 W N 2.027 123.443 121.300 0.194 0.000 2.331 16 W HA -0.183 4.475 4.660 -0.002 0.000 0.291 16 W C 2.464 179.092 176.519 0.181 0.000 1.214 16 W CA 1.536 58.998 57.345 0.195 0.000 1.228 16 W CB -1.340 28.178 29.460 0.097 0.000 1.135 16 W HN 0.579 nan 8.180 nan 0.000 0.537 17 H N -0.796 118.472 119.070 0.330 0.000 2.489 17 H HA -0.051 4.503 4.556 -0.004 0.000 0.295 17 H C 1.856 177.267 175.328 0.137 0.000 1.082 17 H CA 1.912 58.084 56.048 0.206 0.000 1.295 17 H CB -0.652 29.178 29.762 0.113 0.000 1.380 17 H HN 0.048 nan 8.280 nan 0.000 0.548 18 K N 0.105 120.211 120.400 -0.490 0.000 2.057 18 K HA -0.113 4.204 4.320 -0.004 0.000 0.207 18 K C 1.334 177.824 176.600 -0.184 0.000 1.049 18 K CA 1.577 57.667 56.287 -0.327 0.000 0.931 18 K CB 0.117 32.447 32.500 -0.284 0.000 0.714 18 K HN 0.437 nan 8.250 nan 0.000 0.440 19 D N -0.845 119.428 120.400 -0.212 0.000 2.327 19 D HA 0.016 4.653 4.640 -0.004 0.000 0.205 19 D C -0.289 175.500 176.300 -0.850 0.000 0.989 19 D CA 0.730 54.408 54.000 -0.535 0.000 0.873 19 D CB 0.455 40.838 40.800 -0.695 0.000 0.955 19 D HN 0.044 nan 8.370 nan 0.000 0.515 20 F N -0.009 119.950 119.950 0.015 0.000 2.660 20 F HA 0.304 4.828 4.527 -0.006 0.000 0.352 20 F C -1.876 173.964 175.800 0.068 0.000 1.257 20 F CA -2.046 55.962 58.000 0.014 0.000 1.200 20 F CB 1.786 40.761 39.000 -0.043 0.000 1.473 20 F HN -0.254 nan 8.300 nan 0.000 0.561 21 P HA -0.237 nan 4.420 nan 0.000 0.217 21 P C 1.945 179.339 177.300 0.156 0.000 1.148 21 P CA 1.172 64.363 63.100 0.152 0.000 0.834 21 P CB 0.310 32.063 31.700 0.088 0.000 0.783 22 I N -0.704 119.958 120.570 0.153 0.000 3.010 22 I HA -0.127 4.041 4.170 -0.004 0.000 0.271 22 I C 1.812 178.010 176.117 0.135 0.000 1.293 22 I CA 0.330 61.704 61.300 0.123 0.000 1.452 22 I CB -1.035 37.028 38.000 0.105 0.000 1.082 22 I HN -0.155 nan 8.210 nan 0.000 0.484 23 A N -0.141 122.790 122.820 0.186 0.000 2.076 23 A HA -0.175 4.143 4.320 -0.004 0.000 0.220 23 A C 2.012 179.673 177.584 0.129 0.000 1.160 23 A CA 1.355 53.510 52.037 0.195 0.000 0.653 23 A CB -0.435 18.746 19.000 0.301 0.000 0.801 23 A HN 0.496 nan 8.150 nan 0.000 0.455 24 K N 0.007 120.469 120.400 0.102 0.000 2.576 24 K HA 0.250 4.568 4.320 -0.004 0.000 0.209 24 K C 0.876 177.505 176.600 0.048 0.000 1.049 24 K CA 0.052 56.366 56.287 0.046 0.000 1.140 24 K CB 0.581 33.085 32.500 0.007 0.000 0.871 24 K HN 0.380 nan 8.250 nan 0.000 0.479 25 G N 0.885 109.725 108.800 0.067 0.000 2.631 25 G HA2 -0.047 3.910 3.960 -0.004 0.000 0.271 25 G HA3 -0.047 3.910 3.960 -0.004 0.000 0.271 25 G C 0.551 175.485 174.900 0.056 0.000 1.302 25 G CA -0.318 44.819 45.100 0.062 0.000 1.002 25 G HN 0.113 nan 8.290 nan 0.000 0.519 26 E N -0.565 119.670 120.200 0.058 0.000 2.442 26 E HA -0.006 4.341 4.350 -0.004 0.000 0.195 26 E C 1.197 177.844 176.600 0.080 0.000 1.030 26 E CA 0.332 56.766 56.400 0.058 0.000 0.869 26 E CB 0.277 30.007 29.700 0.051 0.000 0.857 26 E HN 0.642 nan 8.360 nan 0.000 0.505 27 R N 0.399 120.958 120.500 0.099 0.000 2.638 27 R HA 0.275 4.612 4.340 -0.004 0.000 0.269 27 R C -0.155 176.247 176.300 0.170 0.000 1.393 27 R CA -0.410 55.777 56.100 0.144 0.000 1.531 27 R CB 0.326 30.713 30.300 0.144 0.000 1.327 27 R HN -0.231 nan 8.270 nan 0.000 0.709 28 Q N 0.901 120.787 119.800 0.143 0.000 2.260 28 Q HA 0.427 4.764 4.340 -0.004 0.000 0.242 28 Q C -0.412 175.683 176.000 0.158 0.000 0.932 28 Q CA -0.168 55.721 55.803 0.143 0.000 0.891 28 Q CB 2.124 30.922 28.738 0.101 0.000 1.222 28 Q HN 0.360 nan 8.270 nan 0.000 0.453 29 S N 1.858 117.646 115.700 0.148 0.000 2.599 29 S HA 0.652 5.120 4.470 -0.004 0.000 0.294 29 S C -2.360 172.215 174.600 -0.042 0.000 1.094 29 S CA -1.121 57.102 58.200 0.039 0.000 0.931 29 S CB 2.108 65.333 63.200 0.041 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.488 nan 4.420 nan 0.000 0.289 30 P C -0.942 176.157 177.300 -0.334 0.000 1.299 30 P CA -0.398 62.322 63.100 -0.633 0.000 0.766 30 P CB 0.520 31.677 31.700 -0.906 0.000 1.226 31 V N -4.522 115.182 119.914 -0.349 0.000 3.159 31 V HA 0.550 4.667 4.120 -0.004 0.000 0.308 31 V C -0.892 175.115 176.094 -0.145 0.000 1.190 31 V CA -1.102 61.063 62.300 -0.226 0.000 1.037 31 V CB 1.457 33.060 31.823 -0.367 0.000 1.060 31 V HN 0.446 nan 8.190 nan 0.000 0.437 32 D N 0.845 121.164 120.400 -0.136 0.000 2.304 32 D HA 0.447 5.084 4.640 -0.004 0.000 0.250 32 D C -0.365 175.829 176.300 -0.177 0.000 1.107 32 D CA -0.184 53.749 54.000 -0.112 0.000 0.885 32 D CB 1.005 41.746 40.800 -0.098 0.000 1.192 32 D HN 0.657 nan 8.370 nan 0.000 0.436 33 I N 3.591 124.035 120.570 -0.210 0.000 2.287 33 I HA 0.118 4.285 4.170 -0.004 0.000 0.290 33 I C 0.188 176.089 176.117 -0.360 0.000 1.069 33 I CA -0.470 60.606 61.300 -0.373 0.000 1.237 33 I CB 0.862 38.494 38.000 -0.614 0.000 1.418 33 I HN 0.371 nan 8.210 nan 0.000 0.481 34 D N 5.814 126.059 120.400 -0.257 0.000 2.374 34 D HA 0.009 4.646 4.640 -0.004 0.000 0.240 34 D C 1.480 177.668 176.300 -0.186 0.000 1.229 34 D CA -0.052 53.848 54.000 -0.167 0.000 0.895 34 D CB 1.265 42.014 40.800 -0.086 0.000 1.046 34 D HN 0.667 nan 8.370 nan 0.000 0.498 35 T N 1.481 115.899 114.554 -0.227 0.000 2.849 35 T HA -0.207 4.140 4.350 -0.004 0.000 0.270 35 T C 1.440 176.052 174.700 -0.148 0.000 1.066 35 T CA 1.053 63.048 62.100 -0.175 0.000 1.130 35 T CB -0.181 68.607 68.868 -0.133 0.000 0.864 35 T HN 0.486 nan 8.240 nan 0.000 0.481 36 H N 0.392 119.480 119.070 0.029 0.000 2.548 36 H HA 0.200 4.754 4.556 -0.004 0.000 0.268 36 H C 1.899 177.238 175.328 0.017 0.000 0.975 36 H CA 1.246 57.314 56.048 0.034 0.000 1.195 36 H CB 0.057 29.832 29.762 0.021 0.000 1.397 36 H HN 0.464 nan 8.280 nan 0.000 0.572 37 T N 0.018 114.620 114.554 0.080 0.000 3.040 37 T HA 0.234 4.582 4.350 -0.004 0.000 0.252 37 T C 1.179 175.896 174.700 0.027 0.000 1.064 37 T CA 0.258 62.384 62.100 0.042 0.000 1.110 37 T CB 0.148 69.020 68.868 0.008 0.000 0.921 37 T HN 0.306 nan 8.240 nan 0.000 0.480 38 A N 1.907 124.737 122.820 0.017 0.000 2.483 38 A HA 0.449 4.767 4.320 -0.004 0.000 0.238 38 A C 0.248 177.865 177.584 0.056 0.000 1.070 38 A CA 0.030 52.094 52.037 0.046 0.000 0.770 38 A CB 0.184 19.244 19.000 0.099 0.000 1.008 38 A HN 0.314 nan 8.150 nan 0.000 0.497 39 K N 1.208 121.636 120.400 0.047 0.000 2.324 39 K HA 0.372 4.690 4.320 -0.004 0.000 0.253 39 K C -1.252 175.350 176.600 0.003 0.000 0.932 39 K CA -0.669 55.637 56.287 0.031 0.000 0.799 39 K CB 1.107 33.620 32.500 0.023 0.000 1.154 39 K HN 0.681 nan 8.250 nan 0.000 0.425 40 Y N 2.871 123.098 120.300 -0.122 0.000 2.620 40 Y HA 0.047 4.594 4.550 -0.005 0.000 0.330 40 Y C -0.538 175.301 175.900 -0.101 0.000 1.186 40 Y CA 0.279 58.274 58.100 -0.175 0.000 1.467 40 Y CB 0.620 38.983 38.460 -0.162 0.000 1.262 40 Y HN 0.540 nan 8.280 nan 0.000 0.550 41 D N 8.111 128.037 120.400 -0.791 0.000 2.453 41 D HA 0.323 4.961 4.640 -0.004 0.000 0.238 41 D C -2.272 173.522 176.300 -0.843 0.000 1.088 41 D CA -2.475 51.147 54.000 -0.629 0.000 0.854 41 D CB 1.884 42.517 40.800 -0.279 0.000 1.076 41 D HN 0.337 nan 8.370 nan 0.000 0.533 42 P HA -0.077 nan 4.420 nan 0.000 0.226 42 P C 1.173 178.356 177.300 -0.194 0.000 1.153 42 P CA 0.718 63.569 63.100 -0.417 0.000 0.777 42 P CB 0.274 31.865 31.700 -0.182 0.000 0.794 43 S N -1.383 114.214 115.700 -0.171 0.000 2.522 43 S HA 0.003 4.470 4.470 -0.004 0.000 0.227 43 S C 0.808 175.371 174.600 -0.060 0.000 0.986 43 S CA 0.102 58.251 58.200 -0.086 0.000 0.929 43 S CB -1.178 61.983 63.200 -0.064 0.000 0.769 43 S HN 0.040 nan 8.310 nan 0.000 0.529 44 L N 2.452 123.626 121.223 -0.083 0.000 2.462 44 L HA 0.214 4.551 4.340 -0.004 0.000 0.272 44 L C 0.479 177.358 176.870 0.016 0.000 1.166 44 L CA -0.062 54.773 54.840 -0.009 0.000 0.880 44 L CB 0.407 42.468 42.059 0.004 0.000 1.142 44 L HN 0.180 nan 8.230 nan 0.000 0.473 45 K N 4.821 125.241 120.400 0.034 0.000 2.090 45 K HA 0.349 4.666 4.320 -0.004 0.000 0.250 45 K C -2.204 174.428 176.600 0.054 0.000 1.004 45 K CA -1.655 54.649 56.287 0.028 0.000 0.919 45 K CB 0.329 32.835 32.500 0.010 0.000 1.045 45 K HN 0.361 nan 8.250 nan 0.000 0.471 46 P HA -0.061 nan 4.420 nan 0.000 0.265 46 P C -0.747 176.569 177.300 0.026 0.000 1.193 46 P CA -0.228 62.900 63.100 0.046 0.000 0.765 46 P CB 0.461 32.172 31.700 0.019 0.000 0.823 47 L N 2.878 124.130 121.223 0.049 0.000 2.367 47 L HA 0.315 4.653 4.340 -0.004 0.000 0.275 47 L C 0.248 177.063 176.870 -0.091 0.000 1.129 47 L CA 0.404 55.215 54.840 -0.048 0.000 0.839 47 L CB 0.749 42.770 42.059 -0.062 0.000 1.133 47 L HN 0.349 nan 8.230 nan 0.000 0.453 48 S N 4.411 120.027 115.700 -0.139 0.000 2.566 48 S HA 0.611 5.078 4.470 -0.004 0.000 0.324 48 S C -1.020 173.446 174.600 -0.223 0.000 1.081 48 S CA -0.661 57.450 58.200 -0.147 0.000 1.105 48 S CB 0.731 63.865 63.200 -0.109 0.000 0.981 48 S HN 0.423 nan 8.310 nan 0.000 0.464 49 V N 5.079 124.829 119.914 -0.273 0.000 2.294 49 V HA 0.446 4.564 4.120 -0.004 0.000 0.272 49 V C 0.307 176.153 176.094 -0.413 0.000 1.027 49 V CA -0.596 61.426 62.300 -0.463 0.000 0.823 49 V CB 1.008 32.492 31.823 -0.564 0.000 1.030 49 V HN 0.839 nan 8.190 nan 0.000 0.457 50 S N 4.880 120.401 115.700 -0.298 0.000 2.512 50 S HA 0.436 4.904 4.470 -0.004 0.000 0.291 50 S C -0.059 174.593 174.600 0.087 0.000 1.151 50 S CA -0.412 57.724 58.200 -0.107 0.000 1.120 50 S CB 0.032 63.204 63.200 -0.046 0.000 1.029 50 S HN 0.581 nan 8.310 nan 0.000 0.485 51 Y N 2.405 122.684 120.300 -0.034 0.000 2.531 51 Y HA 0.179 4.728 4.550 -0.002 0.000 0.249 51 Y C 1.892 177.787 175.900 -0.009 0.000 1.168 51 Y CA -0.986 57.096 58.100 -0.029 0.000 1.226 51 Y CB -0.144 38.293 38.460 -0.038 0.000 1.177 51 Y HN 0.687 nan 8.280 nan 0.000 0.527 52 D N -0.515 119.964 120.400 0.132 0.000 2.218 52 D HA -0.174 4.463 4.640 -0.004 0.000 0.204 52 D C 0.882 177.223 176.300 0.069 0.000 0.976 52 D CA 1.120 55.165 54.000 0.076 0.000 0.853 52 D CB 0.124 40.948 40.800 0.040 0.000 0.939 52 D HN 0.249 nan 8.370 nan 0.000 0.481 53 Q N 0.238 120.085 119.800 0.079 0.000 2.220 53 Q HA 0.327 4.664 4.340 -0.004 0.000 0.205 53 Q C 0.302 176.357 176.000 0.092 0.000 0.865 53 Q CA -0.165 55.679 55.803 0.070 0.000 0.960 53 Q CB 0.839 29.610 28.738 0.055 0.000 1.097 53 Q HN 0.348 nan 8.270 nan 0.000 0.493 54 A N 1.175 124.061 122.820 0.109 0.000 2.540 54 A HA 0.187 4.504 4.320 -0.004 0.000 0.239 54 A C 0.082 177.811 177.584 0.241 0.000 1.061 54 A CA 0.600 52.732 52.037 0.157 0.000 0.758 54 A CB 0.194 19.250 19.000 0.093 0.000 0.991 54 A HN 0.079 nan 8.150 nan 0.000 0.502 55 T N 2.728 117.477 114.554 0.326 0.000 2.977 55 T HA 0.419 4.766 4.350 -0.004 0.000 0.346 55 T C 0.267 175.057 174.700 0.150 0.000 1.140 55 T CA 0.001 62.224 62.100 0.205 0.000 1.040 55 T CB 0.268 69.213 68.868 0.129 0.000 1.046 55 T HN 0.940 nan 8.240 nan 0.000 0.494 56 S N 3.058 118.715 115.700 -0.071 0.000 2.592 56 S HA 0.520 4.987 4.470 -0.004 0.000 0.271 56 S C 0.809 175.261 174.600 -0.246 0.000 1.326 56 S CA -0.744 57.113 58.200 -0.571 0.000 1.024 56 S CB 0.895 63.799 63.200 -0.494 0.000 0.921 56 S HN 0.583 nan 8.310 nan 0.000 0.527 57 L N 0.337 121.414 121.223 -0.242 0.000 2.713 57 L HA 0.491 4.828 4.340 -0.004 0.000 0.223 57 L C 1.069 177.909 176.870 -0.051 0.000 1.040 57 L CA -0.077 54.703 54.840 -0.100 0.000 0.894 57 L CB 0.258 42.279 42.059 -0.063 0.000 1.361 57 L HN 0.733 nan 8.230 nan 0.000 0.490 58 R N 0.054 120.513 120.500 -0.069 0.000 2.692 58 R HA 0.538 4.876 4.340 -0.004 0.000 0.269 58 R C -2.095 174.144 176.300 -0.100 0.000 1.030 58 R CA -0.583 55.498 56.100 -0.031 0.000 0.882 58 R CB 2.818 33.088 30.300 -0.049 0.000 1.250 58 R HN -0.015 nan 8.270 nan 0.000 0.465 59 I N 3.509 123.994 120.570 -0.140 0.000 2.465 59 I HA 0.479 4.646 4.170 -0.004 0.000 0.291 59 I C -1.727 174.289 176.117 -0.169 0.000 1.014 59 I CA -1.073 60.062 61.300 -0.275 0.000 1.093 59 I CB 1.727 39.366 38.000 -0.602 0.000 1.267 59 I HN 0.589 nan 8.210 nan 0.000 0.431 60 L N 7.988 129.145 121.223 -0.110 0.000 2.431 60 L HA 0.538 4.876 4.340 -0.004 0.000 0.266 60 L C -1.338 175.532 176.870 0.000 0.000 0.978 60 L CA -0.317 54.487 54.840 -0.060 0.000 0.822 60 L CB 1.822 43.847 42.059 -0.056 0.000 1.310 60 L HN 0.594 nan 8.230 nan 0.000 0.409 61 N N 2.691 121.391 118.700 -0.000 0.000 2.437 61 N HA 0.166 4.903 4.740 -0.004 0.000 0.243 61 N C -0.301 175.223 175.510 0.023 0.000 1.041 61 N CA -0.202 52.875 53.050 0.045 0.000 0.940 61 N CB 0.695 39.196 38.487 0.023 0.000 1.133 61 N HN 0.807 nan 8.380 nan 0.000 0.506 62 N N 2.990 121.707 118.700 0.028 0.000 2.268 62 N HA 0.164 4.902 4.740 -0.004 0.000 0.204 62 N C 1.060 176.570 175.510 0.000 0.000 1.124 62 N CA 0.271 53.322 53.050 0.001 0.000 0.838 62 N CB 0.155 38.635 38.487 -0.012 0.000 0.994 62 N HN 0.636 nan 8.380 nan 0.000 0.489 63 G N -1.340 107.486 108.800 0.044 0.000 2.225 63 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.254 63 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.254 63 G C 0.869 175.874 174.900 0.175 0.000 0.988 63 G CA 0.361 45.504 45.100 0.071 0.000 0.625 63 G HN 0.838 nan 8.290 nan 0.000 0.527 64 A N -0.952 121.955 122.820 0.146 0.000 2.070 64 A HA 0.949 5.266 4.320 -0.004 0.000 0.202 64 A C 1.141 178.840 177.584 0.192 0.000 1.277 64 A CA 2.156 54.365 52.037 0.287 0.000 0.872 64 A CB 0.204 19.392 19.000 0.314 0.000 0.933 64 A HN 2.363 nan 8.150 nan 0.000 0.475 65 A N -1.301 121.566 122.820 0.078 0.000 2.457 65 A HA 0.577 4.894 4.320 -0.004 0.000 0.305 65 A C -1.570 176.079 177.584 0.108 0.000 1.110 65 A CA -0.227 51.823 52.037 0.021 0.000 0.616 65 A CB -0.308 18.602 19.000 -0.151 0.000 1.371 65 A HN 1.179 nan 8.150 nan 0.000 0.525 66 F N 0.405 120.422 119.950 0.111 0.000 2.467 66 F HA 0.733 5.244 4.527 -0.025 0.000 0.336 66 F C -0.501 175.281 175.800 -0.029 0.000 1.123 66 F CA -0.929 57.060 58.000 -0.018 0.000 0.964 66 F CB 1.033 39.965 39.000 -0.114 0.000 1.136 66 F HN 0.468 nan 8.300 nan 0.000 0.447 67 N N 2.608 121.337 118.700 0.049 0.000 2.421 67 N HA 0.500 5.237 4.740 -0.004 0.000 0.285 67 N C -1.483 173.920 175.510 -0.178 0.000 1.027 67 N CA -0.922 52.090 53.050 -0.064 0.000 0.918 67 N CB 2.455 40.904 38.487 -0.064 0.000 1.152 67 N HN 0.444 nan 8.380 nan 0.000 0.485 68 V N 2.799 122.450 119.914 -0.438 0.000 2.348 68 V HA 0.137 4.255 4.120 -0.004 0.000 0.270 68 V C -0.019 175.840 176.094 -0.391 0.000 1.037 68 V CA -0.409 61.527 62.300 -0.606 0.000 0.872 68 V CB 0.642 31.720 31.823 -1.242 0.000 1.002 68 V HN 0.649 nan 8.190 nan 0.000 0.464 69 E N 4.417 124.450 120.200 -0.278 0.000 2.277 69 E HA 0.596 4.944 4.350 -0.004 0.000 0.274 69 E C -1.271 175.176 176.600 -0.254 0.000 1.022 69 E CA -0.354 55.973 56.400 -0.123 0.000 0.853 69 E CB 1.582 31.230 29.700 -0.086 0.000 1.086 69 E HN 0.474 nan 8.360 nan 0.000 0.397 70 F N 0.431 120.378 119.950 -0.006 0.000 2.579 70 F HA 0.172 4.696 4.527 -0.004 0.000 0.324 70 F C 0.363 176.191 175.800 0.046 0.000 1.058 70 F CA -1.067 56.951 58.000 0.030 0.000 0.944 70 F CB 1.217 40.231 39.000 0.024 0.000 1.245 70 F HN 0.294 nan 8.300 nan 0.000 0.477 71 D N 1.850 122.390 120.400 0.232 0.000 2.344 71 D HA 0.054 4.692 4.640 -0.004 0.000 0.253 71 D C -0.231 176.188 176.300 0.199 0.000 1.255 71 D CA 0.058 54.158 54.000 0.166 0.000 0.894 71 D CB 0.441 41.314 40.800 0.121 0.000 1.067 71 D HN 0.574 nan 8.370 nan 0.000 0.492 72 D N 1.199 121.734 120.400 0.225 0.000 2.643 72 D HA -0.052 4.585 4.640 -0.004 0.000 0.244 72 D C 0.851 177.331 176.300 0.300 0.000 1.257 72 D CA -0.269 53.898 54.000 0.278 0.000 0.831 72 D CB -0.209 40.871 40.800 0.466 0.000 1.043 72 D HN 0.183 nan 8.370 nan 0.000 0.488 73 S N -1.206 114.613 115.700 0.199 0.000 2.558 73 S HA 0.072 4.540 4.470 -0.004 0.000 0.217 73 S C 0.696 175.378 174.600 0.137 0.000 0.975 73 S CA -0.040 58.263 58.200 0.171 0.000 0.912 73 S CB 0.085 63.354 63.200 0.115 0.000 0.776 73 S HN 0.275 nan 8.310 nan 0.000 0.526 74 Q N 0.035 119.902 119.800 0.111 0.000 2.511 74 Q HA 0.330 4.667 4.340 -0.004 0.000 0.289 74 Q C -1.886 174.134 176.000 0.034 0.000 1.021 74 Q CA -0.881 54.962 55.803 0.067 0.000 0.785 74 Q CB 1.269 30.041 28.738 0.055 0.000 1.472 74 Q HN 0.108 nan 8.270 nan 0.000 0.411 75 D N 2.063 122.465 120.400 0.004 0.000 2.416 75 D HA 0.088 4.725 4.640 -0.004 0.000 0.240 75 D C -0.023 176.278 176.300 0.002 0.000 1.250 75 D CA 0.611 54.595 54.000 -0.026 0.000 0.967 75 D CB 0.712 41.488 40.800 -0.041 0.000 1.059 75 D HN 0.327 nan 8.370 nan 0.000 0.512 76 K N 0.775 121.185 120.400 0.017 0.000 2.758 76 K HA 0.310 4.627 4.320 -0.004 0.000 0.247 76 K C 0.504 177.137 176.600 0.054 0.000 1.155 76 K CA -0.358 55.954 56.287 0.042 0.000 1.011 76 K CB 0.140 32.680 32.500 0.066 0.000 1.633 76 K HN 0.162 nan 8.250 nan 0.000 0.438 77 A N 2.789 125.642 122.820 0.054 0.000 2.395 77 A HA 0.394 4.711 4.320 -0.004 0.000 0.286 77 A C -0.096 177.575 177.584 0.146 0.000 1.193 77 A CA -0.308 51.796 52.037 0.112 0.000 0.852 77 A CB -0.525 18.395 19.000 -0.134 0.000 1.118 77 A HN 0.240 nan 8.150 nan 0.000 0.524 78 V N 1.056 121.077 119.914 0.178 0.000 3.040 78 V HA 0.864 4.982 4.120 -0.004 0.000 0.312 78 V C -0.907 175.199 176.094 0.019 0.000 1.115 78 V CA -1.112 61.246 62.300 0.097 0.000 0.998 78 V CB 1.741 33.559 31.823 -0.008 0.000 1.042 78 V HN 0.837 nan 8.190 nan 0.000 0.433 79 L N 2.579 123.751 121.223 -0.085 0.000 2.356 79 L HA 0.840 5.178 4.340 -0.004 0.000 0.277 79 L C -0.344 176.418 176.870 -0.179 0.000 0.996 79 L CA 0.057 54.730 54.840 -0.277 0.000 0.822 79 L CB 1.405 43.065 42.059 -0.666 0.000 1.256 79 L HN 0.973 nan 8.230 nan 0.000 0.413 80 K N 2.826 123.120 120.400 -0.175 0.000 2.469 80 K HA 0.890 5.207 4.320 -0.004 0.000 0.268 80 K C -0.316 176.204 176.600 -0.133 0.000 1.027 80 K CA -0.634 55.588 56.287 -0.108 0.000 0.893 80 K CB 1.722 34.182 32.500 -0.067 0.000 1.460 80 K HN 0.899 nan 8.250 nan 0.000 0.449 81 G N -0.056 108.690 108.800 -0.089 0.000 2.642 81 G HA2 0.096 4.054 3.960 -0.004 0.000 0.231 81 G HA3 0.096 4.054 3.960 -0.004 0.000 0.231 81 G C 0.501 175.342 174.900 -0.097 0.000 1.338 81 G CA 0.015 45.071 45.100 -0.074 0.000 0.883 81 G HN 1.344 nan 8.290 nan 0.000 0.570 82 G N -0.795 107.981 108.800 -0.040 0.000 2.591 82 G HA2 -0.076 3.882 3.960 -0.004 0.000 0.298 82 G HA3 -0.076 3.882 3.960 -0.004 0.000 0.298 82 G C -0.342 174.564 174.900 0.011 0.000 1.195 82 G CA 1.764 46.869 45.100 0.009 0.000 0.989 82 G HN 1.603 nan 8.290 nan 0.000 0.551 83 P HA 0.270 nan 4.420 nan 0.000 0.261 83 P C 0.687 177.953 177.300 -0.056 0.000 1.268 83 P CA 0.177 63.268 63.100 -0.014 0.000 0.833 83 P CB 0.058 31.763 31.700 0.008 0.000 1.231 84 L N 0.631 121.788 121.223 -0.110 0.000 2.371 84 L HA 0.361 4.699 4.340 -0.004 0.000 0.272 84 L C 0.376 177.256 176.870 0.016 0.000 1.124 84 L CA -0.331 54.458 54.840 -0.086 0.000 0.816 84 L CB 0.318 42.247 42.059 -0.217 0.000 1.129 84 L HN -0.167 nan 8.230 nan 0.000 0.448 85 D N 1.658 122.115 120.400 0.095 0.000 2.381 85 D HA 0.603 5.240 4.640 -0.004 0.000 0.235 85 D C 0.152 176.504 176.300 0.086 0.000 1.068 85 D CA 0.619 54.657 54.000 0.065 0.000 0.832 85 D CB 1.342 42.169 40.800 0.046 0.000 1.101 85 D HN 0.760 nan 8.370 nan 0.000 0.515 86 G N 2.337 111.154 108.800 0.028 0.000 2.548 86 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.208 86 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.208 86 G C -0.672 174.231 174.900 0.004 0.000 1.308 86 G CA -0.374 44.707 45.100 -0.032 0.000 0.924 86 G HN 0.613 nan 8.290 nan 0.000 0.540 87 T N 0.660 115.151 114.554 -0.105 0.000 2.807 87 T HA 0.636 4.984 4.350 -0.004 0.000 0.279 87 T C -1.257 173.322 174.700 -0.202 0.000 0.993 87 T CA -0.099 61.954 62.100 -0.079 0.000 0.970 87 T CB 1.372 70.166 68.868 -0.123 0.000 0.950 87 T HN 0.521 nan 8.240 nan 0.000 0.441 88 Y N 1.584 121.766 120.300 -0.197 0.000 2.341 88 Y HA 0.517 5.064 4.550 -0.006 0.000 0.338 88 Y C 0.566 176.337 175.900 -0.214 0.000 0.965 88 Y CA -1.138 56.837 58.100 -0.208 0.000 1.108 88 Y CB 1.333 39.703 38.460 -0.150 0.000 1.180 88 Y HN 0.412 nan 8.280 nan 0.000 0.458 89 R N 3.161 123.449 120.500 -0.353 0.000 2.312 89 R HA 0.429 4.766 4.340 -0.004 0.000 0.311 89 R C -0.991 175.198 176.300 -0.185 0.000 1.004 89 R CA -1.007 54.868 56.100 -0.376 0.000 0.902 89 R CB 0.681 30.491 30.300 -0.818 0.000 1.073 89 R HN 0.709 nan 8.270 nan 0.000 0.457 90 L N 5.820 127.014 121.223 -0.048 0.000 2.462 90 L HA 0.089 4.426 4.340 -0.004 0.000 0.272 90 L C 0.440 177.250 176.870 -0.101 0.000 1.166 90 L CA 0.873 55.544 54.840 -0.282 0.000 0.880 90 L CB 0.681 42.437 42.059 -0.506 0.000 1.142 90 L HN 0.867 nan 8.230 nan 0.000 0.473 91 I N 2.517 123.091 120.570 0.006 0.000 3.883 91 I HA 0.195 4.362 4.170 -0.004 0.000 0.305 91 I C -0.392 175.832 176.117 0.179 0.000 1.247 91 I CA 0.056 61.471 61.300 0.191 0.000 1.350 91 I CB 0.258 38.439 38.000 0.302 0.000 1.194 91 I HN 0.898 nan 8.210 nan 0.000 0.441 92 Q N 0.517 120.384 119.800 0.112 0.000 2.776 92 Q HA 0.369 4.706 4.340 -0.004 0.000 0.289 92 Q C -1.311 174.791 176.000 0.169 0.000 0.912 92 Q CA -0.807 55.103 55.803 0.179 0.000 0.789 92 Q CB 1.147 29.925 28.738 0.068 0.000 1.498 92 Q HN 0.156 nan 8.270 nan 0.000 0.408 93 F N -0.993 119.044 119.950 0.145 0.000 2.599 93 F HA 0.936 5.464 4.527 0.003 0.000 0.311 93 F C -0.987 174.782 175.800 -0.053 0.000 1.076 93 F CA -0.555 57.425 58.000 -0.033 0.000 0.937 93 F CB 1.941 40.892 39.000 -0.083 0.000 1.282 93 F HN 0.895 nan 8.300 nan 0.000 0.460 94 H N -0.355 118.762 119.070 0.078 0.000 2.933 94 H HA 0.645 5.203 4.556 0.003 0.000 0.310 94 H C -2.245 172.853 175.328 -0.383 0.000 1.351 94 H CA -1.106 54.823 56.048 -0.197 0.000 1.137 94 H CB 1.744 31.388 29.762 -0.197 0.000 1.853 94 H HN 0.651 nan 8.280 nan 0.000 0.539 95 F N -0.324 119.512 119.950 -0.191 0.000 2.631 95 F HA 0.507 5.027 4.527 -0.012 0.000 0.328 95 F C 0.118 175.887 175.800 -0.053 0.000 1.067 95 F CA -0.682 57.300 58.000 -0.030 0.000 0.969 95 F CB 1.815 40.918 39.000 0.173 0.000 1.332 95 F HN 0.414 nan 8.300 nan 0.000 0.490 96 H N -0.079 119.308 119.070 0.528 0.000 2.679 96 H HA 0.365 4.921 4.556 -0.001 0.000 0.360 96 H C -1.505 174.129 175.328 0.509 0.000 1.105 96 H CA -0.918 55.309 56.048 0.298 0.000 1.196 96 H CB 2.122 32.024 29.762 0.234 0.000 1.636 96 H HN 0.811 nan 8.280 nan 0.000 0.531 97 W N 1.524 123.051 121.300 0.378 0.000 3.018 97 W HA 0.695 5.341 4.660 -0.022 0.000 0.352 97 W C -0.754 175.960 176.519 0.325 0.000 1.230 97 W CA -1.310 56.221 57.345 0.310 0.000 1.162 97 W CB 0.490 30.156 29.460 0.343 0.000 1.483 97 W HN 0.693 nan 8.180 nan 0.000 0.584 98 G N -0.272 108.799 108.800 0.452 0.000 2.705 98 G HA2 0.427 4.384 3.960 -0.004 0.000 0.299 98 G HA3 0.427 4.384 3.960 -0.004 0.000 0.299 98 G C 0.213 175.341 174.900 0.379 0.000 1.315 98 G CA -0.418 44.911 45.100 0.382 0.000 1.045 98 G HN 0.930 nan 8.290 nan 0.000 0.517 99 S N -1.527 114.352 115.700 0.299 0.000 2.528 99 S HA 0.304 4.772 4.470 -0.004 0.000 0.219 99 S C 0.648 175.355 174.600 0.178 0.000 0.985 99 S CA 0.076 58.416 58.200 0.233 0.000 0.914 99 S CB -0.282 63.034 63.200 0.195 0.000 0.776 99 S HN 0.309 nan 8.310 nan 0.000 0.526 100 L N 0.454 121.777 121.223 0.165 0.000 2.415 100 L HA 0.462 4.800 4.340 -0.004 0.000 0.256 100 L C -0.177 176.747 176.870 0.090 0.000 1.010 100 L CA -0.916 53.989 54.840 0.108 0.000 0.826 100 L CB 1.656 43.768 42.059 0.088 0.000 1.405 100 L HN -0.180 nan 8.230 nan 0.000 0.410 101 D N 1.178 121.610 120.400 0.055 0.000 2.263 101 D HA -0.098 4.540 4.640 -0.004 0.000 0.208 101 D C 1.786 178.093 176.300 0.011 0.000 0.971 101 D CA 1.399 55.421 54.000 0.036 0.000 0.867 101 D CB 0.067 40.877 40.800 0.016 0.000 0.929 101 D HN 0.814 nan 8.370 nan 0.000 0.492 102 G N -0.204 108.597 108.800 0.002 0.000 2.776 102 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.209 102 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.209 102 G C 0.492 175.346 174.900 -0.077 0.000 1.145 102 G CA 0.242 45.320 45.100 -0.036 0.000 0.791 102 G HN 0.403 nan 8.290 nan 0.000 0.530 103 Q N -3.749 116.008 119.800 -0.072 0.000 2.590 103 Q HA 0.602 4.940 4.340 -0.004 0.000 0.295 103 Q C 0.087 175.935 176.000 -0.253 0.000 0.973 103 Q CA -0.535 55.127 55.803 -0.234 0.000 0.768 103 Q CB 1.462 30.103 28.738 -0.163 0.000 1.479 103 Q HN 0.353 nan 8.270 nan 0.000 0.419 104 G N 0.445 108.832 108.800 -0.688 0.000 3.382 104 G HA2 -0.152 3.805 3.960 -0.004 0.000 0.214 104 G HA3 -0.152 3.805 3.960 -0.004 0.000 0.214 104 G C 0.064 174.789 174.900 -0.291 0.000 1.025 104 G CA 0.088 44.940 45.100 -0.414 0.000 0.869 104 G HN 1.113 nan 8.290 nan 0.000 0.458 105 S N 0.469 116.058 115.700 -0.184 0.000 2.603 105 S HA 0.598 5.066 4.470 -0.004 0.000 0.268 105 S C 0.821 175.432 174.600 0.019 0.000 1.317 105 S CA 0.607 58.875 58.200 0.114 0.000 1.012 105 S CB 2.131 65.557 63.200 0.377 0.000 0.926 105 S HN 0.365 nan 8.310 nan 0.000 0.539 106 E N 0.636 120.955 120.200 0.198 0.000 2.079 106 E HA 0.040 4.387 4.350 -0.004 0.000 0.191 106 E C -0.097 176.526 176.600 0.038 0.000 0.961 106 E CA 0.473 56.949 56.400 0.126 0.000 0.823 106 E CB -0.156 29.572 29.700 0.048 0.000 0.789 106 E HN 0.770 nan 8.360 nan 0.000 0.459 107 H N 0.579 119.779 119.070 0.217 0.000 2.615 107 H HA 0.146 4.699 4.556 -0.005 0.000 0.363 107 H C 0.064 175.554 175.328 0.270 0.000 1.148 107 H CA 0.424 56.597 56.048 0.207 0.000 1.401 107 H CB 0.989 30.908 29.762 0.262 0.000 1.461 107 H HN 0.024 nan 8.280 nan 0.000 0.588 108 T N -1.167 113.510 114.554 0.206 0.000 2.916 108 T HA 0.608 4.955 4.350 -0.004 0.000 0.292 108 T C -0.878 173.795 174.700 -0.044 0.000 1.055 108 T CA -1.020 61.093 62.100 0.023 0.000 1.009 108 T CB 1.244 70.078 68.868 -0.056 0.000 1.118 108 T HN 0.270 nan 8.240 nan 0.000 0.497 109 V N 2.339 122.163 119.914 -0.150 0.000 2.376 109 V HA 0.356 4.473 4.120 -0.004 0.000 0.287 109 V C -0.508 175.489 176.094 -0.162 0.000 1.015 109 V CA -0.615 61.574 62.300 -0.185 0.000 0.834 109 V CB 0.675 32.425 31.823 -0.121 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.864 125.171 120.400 -0.155 0.000 2.708 110 D HA -0.174 4.463 4.640 -0.004 0.000 0.236 110 D C 1.044 177.287 176.300 -0.094 0.000 1.146 110 D CA 0.926 54.866 54.000 -0.100 0.000 0.662 110 D CB -0.438 40.322 40.800 -0.065 0.000 1.059 110 D HN 0.814 nan 8.370 nan 0.000 0.428 111 K N -2.722 117.616 120.400 -0.103 0.000 3.547 111 K HA -0.259 4.058 4.320 -0.004 0.000 0.309 111 K C 0.567 177.088 176.600 -0.131 0.000 1.324 111 K CA 1.348 57.578 56.287 -0.095 0.000 0.988 111 K CB -1.427 31.032 32.500 -0.068 0.000 1.261 111 K HN 0.607 nan 8.250 nan 0.000 0.444 112 K N 2.447 122.738 120.400 -0.181 0.000 2.379 112 K HA 0.125 4.443 4.320 -0.004 0.000 0.284 112 K C -0.456 175.943 176.600 -0.334 0.000 1.044 112 K CA 0.125 56.246 56.287 -0.276 0.000 0.974 112 K CB 0.507 32.788 32.500 -0.365 0.000 0.962 112 K HN -0.014 nan 8.250 nan 0.000 0.474 113 K N 3.624 123.829 120.400 -0.324 0.000 2.185 113 K HA 0.189 4.506 4.320 -0.004 0.000 0.269 113 K C -0.907 175.488 176.600 -0.343 0.000 0.987 113 K CA -0.629 55.482 56.287 -0.294 0.000 0.865 113 K CB 0.937 33.261 32.500 -0.293 0.000 1.090 113 K HN 0.403 nan 8.250 nan 0.000 0.450 114 Y N 0.003 120.188 120.300 -0.192 0.000 2.392 114 Y HA 0.166 4.713 4.550 -0.005 0.000 0.323 114 Y C 1.421 177.298 175.900 -0.039 0.000 1.291 114 Y CA -0.059 57.983 58.100 -0.097 0.000 1.345 114 Y CB 1.119 39.561 38.460 -0.031 0.000 1.320 114 Y HN 0.743 nan 8.280 nan 0.000 0.518 115 A N 0.912 123.854 122.820 0.204 0.000 2.015 115 A HA 0.352 4.669 4.320 -0.004 0.000 0.219 115 A C 0.763 178.478 177.584 0.218 0.000 1.163 115 A CA 1.618 53.740 52.037 0.143 0.000 0.646 115 A CB -0.536 18.530 19.000 0.111 0.000 0.806 115 A HN 0.747 nan 8.150 nan 0.000 0.448 116 A N -1.778 121.222 122.820 0.301 0.000 2.564 116 A HA 0.668 4.985 4.320 -0.004 0.000 0.291 116 A C -1.048 176.795 177.584 0.432 0.000 1.102 116 A CA -0.241 52.039 52.037 0.404 0.000 0.660 116 A CB 0.726 19.999 19.000 0.454 0.000 1.283 116 A HN 0.211 nan 8.150 nan 0.000 0.430 117 E N -0.031 120.442 120.200 0.454 0.000 2.291 117 E HA 0.494 4.841 4.350 -0.004 0.000 0.276 117 E C -2.043 174.658 176.600 0.169 0.000 0.896 117 E CA -0.642 55.940 56.400 0.303 0.000 0.774 117 E CB 1.773 31.634 29.700 0.268 0.000 1.227 117 E HN 0.768 nan 8.360 nan 0.000 0.413 118 L N 4.568 125.818 121.223 0.045 0.000 2.289 118 L HA 0.425 4.763 4.340 -0.004 0.000 0.285 118 L C -1.450 175.336 176.870 -0.140 0.000 1.049 118 L CA -0.049 54.608 54.840 -0.304 0.000 0.804 118 L CB 0.947 42.802 42.059 -0.340 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.596 124.482 119.070 -0.307 0.000 2.708 119 H HA 0.453 5.006 4.556 -0.006 0.000 0.320 119 H C -1.061 174.127 175.328 -0.233 0.000 0.991 119 H CA -0.839 55.090 56.048 -0.198 0.000 1.243 119 H CB 1.359 30.992 29.762 -0.215 0.000 1.446 119 H HN 0.500 nan 8.280 nan 0.000 0.502 120 L N 4.662 125.902 121.223 0.030 0.000 2.262 120 L HA 0.259 4.596 4.340 -0.004 0.000 0.288 120 L C -0.380 176.451 176.870 -0.066 0.000 1.035 120 L CA -0.699 54.140 54.840 -0.002 0.000 0.820 120 L CB 1.137 43.248 42.059 0.087 0.000 1.204 120 L HN 0.357 nan 8.230 nan 0.000 0.424 121 V N 2.925 122.763 119.914 -0.126 0.000 2.432 121 V HA 0.341 4.459 4.120 -0.004 0.000 0.275 121 V C -0.454 175.536 176.094 -0.175 0.000 1.043 121 V CA -0.594 61.684 62.300 -0.035 0.000 0.925 121 V CB 0.785 32.689 31.823 0.135 0.000 0.985 121 V HN 0.632 nan 8.190 nan 0.000 0.466 122 H N 3.347 122.503 119.070 0.143 0.000 2.690 122 H HA 0.634 5.189 4.556 -0.002 0.000 0.368 122 H C -0.749 174.798 175.328 0.365 0.000 1.150 122 H CA -0.729 55.426 56.048 0.179 0.000 1.174 122 H CB 1.515 31.329 29.762 0.087 0.000 1.684 122 H HN 0.781 nan 8.280 nan 0.000 0.538 123 W N 1.045 122.567 121.300 0.370 0.000 2.689 123 W HA 0.434 5.091 4.660 -0.005 0.000 0.340 123 W C -0.605 175.923 176.519 0.015 0.000 1.060 123 W CA -0.925 56.570 57.345 0.249 0.000 1.218 123 W CB 0.894 30.494 29.460 0.234 0.000 1.410 123 W HN 0.454 nan 8.180 nan 0.000 0.528 124 N N 3.165 121.837 118.700 -0.045 0.000 2.427 124 N HA -0.019 4.719 4.740 -0.004 0.000 0.269 124 N C 0.657 176.054 175.510 -0.189 0.000 1.235 124 N CA 0.586 53.251 53.050 -0.642 0.000 0.934 124 N CB 0.815 38.965 38.487 -0.561 0.000 1.121 124 N HN 0.537 nan 8.380 nan 0.000 0.480 128 Y N 1.754 122.097 120.300 0.072 0.000 2.457 128 Y HA 0.344 4.891 4.550 -0.005 0.000 0.263 128 Y C 1.836 177.779 175.900 0.072 0.000 1.164 128 Y CA 0.514 58.648 58.100 0.056 0.000 1.274 128 Y CB 0.935 39.409 38.460 0.024 0.000 1.097 128 Y HN 0.458 nan 8.280 nan 0.000 0.523 129 G N 0.430 109.395 108.800 0.274 0.000 2.609 129 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.235 129 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.235 129 G C 0.140 175.057 174.900 0.029 0.000 1.177 129 G CA 0.740 45.963 45.100 0.204 0.000 0.707 129 G HN 0.440 nan 8.290 nan 0.000 0.513 130 D N -1.349 118.896 120.400 -0.258 0.000 2.596 130 D HA 0.448 5.086 4.640 -0.004 0.000 0.262 130 D C 0.689 176.498 176.300 -0.819 0.000 1.210 130 D CA -0.401 53.151 54.000 -0.747 0.000 0.873 130 D CB 0.562 41.161 40.800 -0.335 0.000 1.408 130 D HN 0.223 nan 8.370 nan 0.000 0.441 131 F N 1.243 120.508 119.950 -1.143 0.000 2.134 131 F HA 0.056 4.584 4.527 0.001 0.000 0.299 131 F C 2.229 177.842 175.800 -0.312 0.000 1.097 131 F CA 2.405 59.981 58.000 -0.708 0.000 1.264 131 F CB -0.300 38.359 39.000 -0.568 0.000 1.001 131 F HN 0.555 nan 8.300 nan 0.000 0.479 132 G N 0.343 109.058 108.800 -0.141 0.000 2.440 132 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.218 132 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.218 132 G C 1.801 176.582 174.900 -0.198 0.000 1.154 132 G CA 0.696 45.723 45.100 -0.122 0.000 0.767 132 G HN 0.178 nan 8.290 nan 0.000 0.552 133 K N 0.722 121.010 120.400 -0.186 0.000 2.103 133 K HA 0.158 4.475 4.320 -0.004 0.000 0.204 133 K C 2.897 179.344 176.600 -0.255 0.000 1.052 133 K CA 0.949 57.136 56.287 -0.167 0.000 0.945 133 K CB -0.517 31.937 32.500 -0.077 0.000 0.722 133 K HN 0.250 nan 8.250 nan 0.000 0.443 134 A N 1.388 124.066 122.820 -0.235 0.000 1.940 134 A HA -0.130 4.188 4.320 -0.004 0.000 0.219 134 A C 2.064 179.441 177.584 -0.346 0.000 1.176 134 A CA 1.853 53.761 52.037 -0.216 0.000 0.631 134 A CB -0.701 18.290 19.000 -0.014 0.000 0.814 134 A HN 0.164 nan 8.150 nan 0.000 0.446 135 V N -2.841 116.811 119.914 -0.437 0.000 3.592 135 V HA -0.001 4.117 4.120 -0.004 0.000 0.272 135 V C 1.148 177.097 176.094 -0.243 0.000 1.228 135 V CA 1.379 63.461 62.300 -0.363 0.000 1.173 135 V CB -0.966 30.601 31.823 -0.426 0.000 0.873 135 V HN 0.609 nan 8.190 nan 0.000 0.476 136 Q N -0.106 119.535 119.800 -0.265 0.000 2.219 136 Q HA 0.275 4.612 4.340 -0.004 0.000 0.209 136 Q C -0.163 175.685 176.000 -0.253 0.000 0.854 136 Q CA -0.071 55.605 55.803 -0.211 0.000 0.960 136 Q CB 0.611 29.236 28.738 -0.188 0.000 1.116 136 Q HN 0.644 nan 8.270 nan 0.000 0.500 137 Q N 0.355 119.954 119.800 -0.335 0.000 2.345 137 Q HA 0.236 4.573 4.340 -0.004 0.000 0.268 137 Q C -1.985 173.922 176.000 -0.155 0.000 1.054 137 Q CA -2.245 53.350 55.803 -0.347 0.000 0.835 137 Q CB 1.295 29.548 28.738 -0.809 0.000 1.339 137 Q HN -0.094 nan 8.270 nan 0.000 0.447 138 P HA -0.119 nan 4.420 nan 0.000 0.223 138 P C 0.011 177.335 177.300 0.040 0.000 1.151 138 P CA 1.216 64.313 63.100 -0.005 0.000 0.787 138 P CB 0.418 32.127 31.700 0.015 0.000 0.788 139 D N -1.312 119.144 120.400 0.093 0.000 2.788 139 D HA 0.155 4.792 4.640 -0.004 0.000 0.289 139 D C 1.488 177.974 176.300 0.310 0.000 1.340 139 D CA -0.567 53.548 54.000 0.192 0.000 0.831 139 D CB -0.858 40.073 40.800 0.219 0.000 1.103 139 D HN 0.002 nan 8.370 nan 0.000 0.476 140 G N 0.159 109.063 108.800 0.173 0.000 2.464 140 G HA2 0.147 4.104 3.960 -0.004 0.000 0.217 140 G HA3 0.147 4.104 3.960 -0.004 0.000 0.217 140 G C 0.627 175.695 174.900 0.281 0.000 1.138 140 G CA 0.321 45.536 45.100 0.192 0.000 0.793 140 G HN 0.302 nan 8.290 nan 0.000 0.539 141 L N -0.599 120.772 121.223 0.247 0.000 2.333 141 L HA 0.773 5.110 4.340 -0.004 0.000 0.263 141 L C -0.670 176.252 176.870 0.087 0.000 1.014 141 L CA -1.217 53.779 54.840 0.260 0.000 0.820 141 L CB 2.494 44.600 42.059 0.079 0.000 1.352 141 L HN -0.003 nan 8.230 nan 0.000 0.421 142 A N 1.489 124.291 122.820 -0.031 0.000 2.375 142 A HA 0.757 5.074 4.320 -0.004 0.000 0.295 142 A C -1.227 176.199 177.584 -0.264 0.000 1.066 142 A CA -0.439 51.352 52.037 -0.411 0.000 0.722 142 A CB 1.622 20.076 19.000 -0.910 0.000 1.206 142 A HN 0.330 nan 8.150 nan 0.000 0.435 143 V N 3.215 122.815 119.914 -0.523 0.000 2.448 143 V HA 0.416 4.533 4.120 -0.004 0.000 0.295 143 V C -0.574 175.311 176.094 -0.349 0.000 1.025 143 V CA -0.547 61.449 62.300 -0.507 0.000 0.859 143 V CB 1.439 32.553 31.823 -1.182 0.000 0.988 143 V HN 0.818 nan 8.190 nan 0.000 0.431 144 L N 5.181 126.358 121.223 -0.077 0.000 2.260 144 L HA 0.791 5.129 4.340 -0.004 0.000 0.289 144 L C 0.558 177.480 176.870 0.086 0.000 1.057 144 L CA 0.375 55.203 54.840 -0.020 0.000 0.811 144 L CB 0.731 42.802 42.059 0.020 0.000 1.184 144 L HN 0.711 nan 8.230 nan 0.000 0.429 145 G N 6.343 115.231 108.800 0.145 0.000 2.356 145 G HA2 0.642 4.600 3.960 -0.004 0.000 0.322 145 G HA3 0.642 4.600 3.960 -0.004 0.000 0.322 145 G C -0.923 173.939 174.900 -0.064 0.000 1.125 145 G CA -0.450 44.774 45.100 0.206 0.000 0.885 145 G HN 0.599 nan 8.290 nan 0.000 0.467 146 I N 1.509 122.019 120.570 -0.099 0.000 2.499 146 I HA 0.311 4.479 4.170 -0.004 0.000 0.288 146 I C -0.822 175.197 176.117 -0.163 0.000 1.048 146 I CA -0.661 60.546 61.300 -0.155 0.000 1.062 146 I CB 2.128 40.107 38.000 -0.036 0.000 1.238 146 I HN 0.249 nan 8.210 nan 0.000 0.426 147 F N 5.806 125.720 119.950 -0.059 0.000 2.389 147 F HA 0.407 4.931 4.527 -0.005 0.000 0.337 147 F C -0.045 175.679 175.800 -0.128 0.000 1.112 147 F CA -0.376 57.494 58.000 -0.217 0.000 1.192 147 F CB 0.614 39.089 39.000 -0.875 0.000 1.185 147 F HN 0.147 nan 8.300 nan 0.000 0.552 148 L N 3.001 124.353 121.223 0.216 0.000 2.356 148 L HA 0.448 4.785 4.340 -0.004 0.000 0.277 148 L C -0.396 176.614 176.870 0.233 0.000 0.996 148 L CA -0.691 54.268 54.840 0.198 0.000 0.822 148 L CB 1.750 43.945 42.059 0.226 0.000 1.256 148 L HN 0.603 nan 8.230 nan 0.000 0.413 149 K N 2.000 122.516 120.400 0.194 0.000 2.328 149 K HA 0.817 5.135 4.320 -0.004 0.000 0.246 149 K C -1.249 175.409 176.600 0.096 0.000 0.955 149 K CA -0.913 55.500 56.287 0.209 0.000 0.817 149 K CB 2.090 34.742 32.500 0.254 0.000 1.208 149 K HN 0.168 nan 8.250 nan 0.000 0.432 150 V N 1.856 121.807 119.914 0.062 0.000 2.461 150 V HA 0.506 4.623 4.120 -0.004 0.000 0.275 150 V C 0.524 176.627 176.094 0.015 0.000 1.047 150 V CA 0.628 62.937 62.300 0.015 0.000 0.955 150 V CB 0.318 32.140 31.823 -0.003 0.000 0.988 150 V HN 1.111 nan 8.190 nan 0.000 0.471 151 G N 3.678 112.481 108.800 0.004 0.000 3.074 151 G HA2 0.259 4.216 3.960 -0.004 0.000 0.127 151 G HA3 0.259 4.216 3.960 -0.004 0.000 0.127 151 G C -0.066 174.833 174.900 -0.001 0.000 1.216 151 G CA 0.289 45.393 45.100 0.006 0.000 1.390 151 G HN 0.826 nan 8.290 nan 0.000 0.676 152 S N 0.570 116.273 115.700 0.005 0.000 2.592 152 S HA 0.672 5.139 4.470 -0.004 0.000 0.271 152 S C 0.544 175.144 174.600 -0.001 0.000 1.326 152 S CA 0.492 58.693 58.200 0.002 0.000 1.024 152 S CB 1.330 64.535 63.200 0.008 0.000 0.921 152 S HN 1.770 nan 8.310 nan 0.000 0.527 153 A N 1.282 124.099 122.820 -0.005 0.000 2.386 153 A HA 0.490 4.807 4.320 -0.004 0.000 0.248 153 A C 0.254 177.846 177.584 0.012 0.000 1.082 153 A CA -0.446 51.587 52.037 -0.007 0.000 0.789 153 A CB -0.015 18.981 19.000 -0.007 0.000 1.025 153 A HN 0.789 nan 8.150 nan 0.000 0.490 154 K N 2.522 122.934 120.400 0.021 0.000 2.292 154 K HA 0.453 4.770 4.320 -0.004 0.000 0.270 154 K C -2.311 174.330 176.600 0.069 0.000 1.062 154 K CA -2.221 54.096 56.287 0.051 0.000 0.916 154 K CB 1.059 33.603 32.500 0.073 0.000 1.166 154 K HN 0.274 nan 8.250 nan 0.000 0.458 155 P HA -0.139 nan 4.420 nan 0.000 0.216 155 P C 0.842 178.209 177.300 0.112 0.000 1.153 155 P CA 1.288 64.430 63.100 0.070 0.000 0.858 155 P CB 0.257 31.986 31.700 0.049 0.000 0.789 156 G N -1.062 107.812 108.800 0.123 0.000 2.625 156 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.214 156 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.214 156 G C 1.235 176.347 174.900 0.354 0.000 1.132 156 G CA 0.163 45.370 45.100 0.177 0.000 0.782 156 G HN 0.245 nan 8.290 nan 0.000 0.538 157 L N -0.660 120.739 121.223 0.293 0.000 2.556 157 L HA 0.347 4.684 4.340 -0.004 0.000 0.226 157 L C 2.414 179.442 176.870 0.263 0.000 1.089 157 L CA 0.844 55.887 54.840 0.338 0.000 0.864 157 L CB 0.131 42.327 42.059 0.229 0.000 1.067 157 L HN 0.140 nan 8.230 nan 0.000 0.477 158 Q N 0.484 120.402 119.800 0.196 0.000 2.152 158 Q HA -0.238 4.099 4.340 -0.004 0.000 0.206 158 Q C 2.054 178.154 176.000 0.168 0.000 0.985 158 Q CA 1.920 57.805 55.803 0.136 0.000 0.863 158 Q CB -0.113 28.683 28.738 0.097 0.000 0.904 158 Q HN 0.463 nan 8.270 nan 0.000 0.422 159 K N -1.032 119.530 120.400 0.270 0.000 2.147 159 K HA -0.090 4.227 4.320 -0.004 0.000 0.205 159 K C 1.923 178.723 176.600 0.333 0.000 1.049 159 K CA 1.264 57.735 56.287 0.307 0.000 0.936 159 K CB 0.005 32.743 32.500 0.396 0.000 0.722 159 K HN 0.095 nan 8.250 nan 0.000 0.446 160 V N 0.717 120.783 119.914 0.254 0.000 2.323 160 V HA -0.196 3.921 4.120 -0.004 0.000 0.244 160 V C 2.245 178.234 176.094 -0.174 0.000 1.041 160 V CA 1.320 63.587 62.300 -0.055 0.000 1.025 160 V CB -0.235 31.591 31.823 0.006 0.000 0.656 160 V HN 0.048 nan 8.190 nan 0.000 0.451 161 V N 0.355 120.252 119.914 -0.028 0.000 2.332 161 V HA -0.280 3.838 4.120 -0.004 0.000 0.248 161 V C 2.224 178.263 176.094 -0.092 0.000 1.055 161 V CA 2.227 64.493 62.300 -0.056 0.000 1.038 161 V CB -0.702 31.121 31.823 0.001 0.000 0.651 161 V HN 0.576 nan 8.190 nan 0.000 0.450 162 D N 0.152 120.534 120.400 -0.029 0.000 2.264 162 D HA -0.092 4.545 4.640 -0.004 0.000 0.208 162 D C 1.915 178.185 176.300 -0.050 0.000 0.966 162 D CA 1.618 55.605 54.000 -0.022 0.000 0.864 162 D CB 0.042 40.858 40.800 0.027 0.000 0.933 162 D HN 0.576 nan 8.370 nan 0.000 0.499 163 V N -1.886 117.973 119.914 -0.091 0.000 3.650 163 V HA 0.106 4.223 4.120 -0.004 0.000 0.271 163 V C 2.148 178.102 176.094 -0.234 0.000 1.281 163 V CA 0.170 62.395 62.300 -0.124 0.000 1.120 163 V CB -0.621 31.145 31.823 -0.095 0.000 0.856 163 V HN 0.031 nan 8.190 nan 0.000 0.443 164 L N 2.037 123.074 121.223 -0.309 0.000 2.187 164 L HA -0.150 4.188 4.340 -0.004 0.000 0.213 164 L C 2.695 179.437 176.870 -0.214 0.000 1.100 164 L CA 2.140 56.763 54.840 -0.363 0.000 0.765 164 L CB -0.814 40.998 42.059 -0.411 0.000 0.904 164 L HN 0.563 nan 8.230 nan 0.000 0.437 165 D N -0.443 119.869 120.400 -0.147 0.000 2.263 165 D HA -0.176 4.461 4.640 -0.004 0.000 0.208 165 D C 1.894 178.143 176.300 -0.085 0.000 0.971 165 D CA 1.480 55.423 54.000 -0.096 0.000 0.867 165 D CB -0.118 40.642 40.800 -0.068 0.000 0.929 165 D HN 0.421 nan 8.370 nan 0.000 0.492 166 S N 0.439 116.080 115.700 -0.098 0.000 2.558 166 S HA 0.055 4.522 4.470 -0.004 0.000 0.217 166 S C 1.618 176.166 174.600 -0.087 0.000 0.975 166 S CA -0.227 57.926 58.200 -0.079 0.000 0.912 166 S CB -0.704 62.456 63.200 -0.067 0.000 0.776 166 S HN 0.555 nan 8.310 nan 0.000 0.526 167 I N -2.404 118.096 120.570 -0.117 0.000 3.083 167 I HA 0.498 4.666 4.170 -0.004 0.000 0.336 167 I C 0.937 177.002 176.117 -0.087 0.000 1.497 167 I CA -0.758 60.479 61.300 -0.105 0.000 0.936 167 I CB 0.475 38.390 38.000 -0.142 0.000 1.671 167 I HN -0.059 nan 8.210 nan 0.000 0.535 168 K N 1.784 122.143 120.400 -0.070 0.000 2.103 168 K HA -0.074 4.243 4.320 -0.004 0.000 0.207 168 K C 0.785 177.372 176.600 -0.022 0.000 1.048 168 K CA 1.991 58.248 56.287 -0.049 0.000 0.930 168 K CB 0.072 32.550 32.500 -0.037 0.000 0.716 168 K HN 0.714 nan 8.250 nan 0.000 0.444 169 T N -1.523 113.022 114.554 -0.016 0.000 2.940 169 T HA 0.237 4.585 4.350 -0.004 0.000 0.288 169 T C -0.578 174.125 174.700 0.004 0.000 1.033 169 T CA -1.103 60.998 62.100 0.002 0.000 1.033 169 T CB 1.869 70.739 68.868 0.003 0.000 1.079 169 T HN 0.086 nan 8.240 nan 0.000 0.496 170 K N 0.189 120.601 120.400 0.019 0.000 2.511 170 K HA 0.290 4.608 4.320 -0.004 0.000 0.280 170 K C 1.408 178.004 176.600 -0.006 0.000 1.008 170 K CA 1.331 57.626 56.287 0.012 0.000 1.050 170 K CB -0.664 31.844 32.500 0.014 0.000 0.889 170 K HN 1.121 nan 8.250 nan 0.000 0.484 171 G N 3.194 111.987 108.800 -0.013 0.000 2.234 171 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.235 171 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.235 171 G C -0.326 174.560 174.900 -0.024 0.000 0.997 171 G CA 0.064 45.152 45.100 -0.021 0.000 0.623 171 G HN 0.598 nan 8.290 nan 0.000 0.514 172 K N 1.273 121.658 120.400 -0.025 0.000 2.218 172 K HA 0.570 4.888 4.320 -0.004 0.000 0.276 172 K C 0.324 176.897 176.600 -0.045 0.000 1.022 172 K CA 0.499 56.766 56.287 -0.034 0.000 0.946 172 K CB 1.424 33.902 32.500 -0.037 0.000 1.000 172 K HN 0.548 nan 8.250 nan 0.000 0.468 173 S N 0.123 115.794 115.700 -0.048 0.000 2.627 173 S HA 0.847 5.314 4.470 -0.004 0.000 0.283 173 S C -1.327 173.240 174.600 -0.056 0.000 1.127 173 S CA -0.981 57.183 58.200 -0.060 0.000 0.863 173 S CB 2.173 65.343 63.200 -0.050 0.000 1.121 173 S HN 0.675 nan 8.310 nan 0.000 0.479 174 A N 0.879 123.662 122.820 -0.061 0.000 2.574 174 A HA 0.654 4.971 4.320 -0.004 0.000 0.297 174 A C -1.348 176.240 177.584 0.006 0.000 1.062 174 A CA -0.841 51.176 52.037 -0.032 0.000 0.686 174 A CB 0.944 19.918 19.000 -0.043 0.000 1.285 174 A HN 0.820 nan 8.150 nan 0.000 0.403 175 D N 0.548 120.964 120.400 0.027 0.000 2.488 175 D HA 0.228 4.865 4.640 -0.004 0.000 0.238 175 D C -1.128 175.259 176.300 0.145 0.000 1.138 175 D CA 1.405 55.433 54.000 0.047 0.000 0.873 175 D CB 0.592 41.404 40.800 0.020 0.000 1.183 175 D HN 0.350 nan 8.370 nan 0.000 0.458 176 F N 1.889 121.782 119.950 -0.096 0.000 2.708 176 F HA 0.059 4.590 4.527 0.007 0.000 0.344 176 F C 0.021 175.771 175.800 -0.082 0.000 1.447 176 F CA -0.554 57.385 58.000 -0.101 0.000 1.140 176 F CB 0.406 39.304 39.000 -0.169 0.000 1.657 176 F HN 0.066 nan 8.300 nan 0.000 0.598 177 T N -1.731 112.727 114.554 -0.161 0.000 2.874 177 T HA 0.325 4.672 4.350 -0.004 0.000 0.281 177 T C 0.495 175.083 174.700 -0.186 0.000 0.994 177 T CA -0.186 61.828 62.100 -0.145 0.000 1.015 177 T CB 1.091 69.913 68.868 -0.077 0.000 1.028 177 T HN 0.460 nan 8.240 nan 0.000 0.523 178 N N -1.294 117.345 118.700 -0.102 0.000 2.747 178 N HA -0.183 4.554 4.740 -0.004 0.000 0.249 178 N C -1.018 174.445 175.510 -0.077 0.000 1.107 178 N CA 0.518 53.524 53.050 -0.073 0.000 0.707 178 N CB -1.777 36.666 38.487 -0.073 0.000 1.054 178 N HN 0.648 nan 8.380 nan 0.000 0.555 179 F N 1.445 121.270 119.950 -0.207 0.000 2.404 179 F HA 0.359 4.888 4.527 0.004 0.000 0.345 179 F C 0.153 176.019 175.800 0.110 0.000 1.110 179 F CA -1.135 56.791 58.000 -0.125 0.000 1.130 179 F CB 0.835 39.730 39.000 -0.174 0.000 1.129 179 F HN -0.051 nan 8.300 nan 0.000 0.500 180 D N 8.559 128.485 120.400 -0.790 0.000 2.396 180 D HA 0.238 4.876 4.640 -0.004 0.000 0.225 180 D C -1.736 174.216 176.300 -0.581 0.000 1.121 180 D CA -2.201 51.526 54.000 -0.454 0.000 0.853 180 D CB 1.691 42.323 40.800 -0.281 0.000 1.043 180 D HN 0.331 nan 8.370 nan 0.000 0.500 181 P HA -0.056 nan 4.420 nan 0.000 0.230 181 P C 1.045 178.385 177.300 0.067 0.000 1.158 181 P CA 0.299 63.425 63.100 0.044 0.000 0.769 181 P CB 0.467 32.164 31.700 -0.005 0.000 0.807 182 R N -0.114 120.429 120.500 0.071 0.000 2.193 182 R HA -0.012 4.325 4.340 -0.004 0.000 0.229 182 R C 2.382 178.702 176.300 0.032 0.000 1.110 182 R CA 1.243 57.402 56.100 0.098 0.000 0.988 182 R CB -0.908 29.430 30.300 0.063 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.077 108.865 108.800 -0.020 0.000 2.848 183 G HA2 -0.059 3.899 3.960 -0.004 0.000 0.208 183 G HA3 -0.059 3.899 3.960 -0.004 0.000 0.208 183 G C 1.048 175.994 174.900 0.077 0.000 1.152 183 G CA 0.061 45.167 45.100 0.010 0.000 0.789 183 G HN 0.176 nan 8.290 nan 0.000 0.531 184 L N -0.053 121.222 121.223 0.087 0.000 2.766 184 L HA 0.405 4.742 4.340 -0.004 0.000 0.242 184 L C 0.257 177.167 176.870 0.067 0.000 1.136 184 L CA -0.149 54.755 54.840 0.107 0.000 0.933 184 L CB 0.249 42.356 42.059 0.080 0.000 1.241 184 L HN 0.042 nan 8.230 nan 0.000 0.522 185 L N 1.795 123.048 121.223 0.050 0.000 2.334 185 L HA 0.422 4.759 4.340 -0.004 0.000 0.277 185 L C -1.901 174.978 176.870 0.015 0.000 1.075 185 L CA -1.795 53.059 54.840 0.025 0.000 0.804 185 L CB 0.791 42.854 42.059 0.006 0.000 1.174 185 L HN -0.146 nan 8.230 nan 0.000 0.438 186 P HA 0.155 nan 4.420 nan 0.000 0.277 186 P C -0.085 177.205 177.300 -0.017 0.000 1.271 186 P CA -0.461 62.639 63.100 -0.000 0.000 0.795 186 P CB 1.071 32.769 31.700 -0.004 0.000 1.101 187 E N -0.439 119.749 120.200 -0.021 0.000 2.031 187 E HA -0.076 4.271 4.350 -0.004 0.000 0.193 187 E C 0.930 177.504 176.600 -0.043 0.000 0.994 187 E CA 1.050 57.433 56.400 -0.029 0.000 0.800 187 E CB -0.298 29.385 29.700 -0.029 0.000 0.752 187 E HN 0.339 nan 8.360 nan 0.000 0.447 188 S N -0.117 115.548 115.700 -0.057 0.000 2.562 188 S HA 0.212 4.679 4.470 -0.004 0.000 0.275 188 S C 0.487 175.046 174.600 -0.068 0.000 1.281 188 S CA -0.496 57.658 58.200 -0.077 0.000 1.045 188 S CB 0.648 63.774 63.200 -0.123 0.000 0.962 188 S HN 0.158 nan 8.310 nan 0.000 0.503 189 L N 2.681 123.874 121.223 -0.050 0.000 2.769 189 L HA 0.288 4.625 4.340 -0.004 0.000 0.240 189 L C -0.133 176.775 176.870 0.063 0.000 1.163 189 L CA -0.264 54.576 54.840 0.000 0.000 0.962 189 L CB 0.020 42.084 42.059 0.008 0.000 1.258 189 L HN 0.542 nan 8.230 nan 0.000 0.513 190 D N 1.238 121.589 120.400 -0.082 0.000 2.472 190 D HA 0.165 4.802 4.640 -0.004 0.000 0.237 190 D C -0.431 175.796 176.300 -0.121 0.000 1.141 190 D CA 0.840 54.732 54.000 -0.180 0.000 0.875 190 D CB 0.611 41.073 40.800 -0.564 0.000 1.192 190 D HN 0.119 nan 8.370 nan 0.000 0.450 191 Y N -1.290 118.977 120.300 -0.054 0.000 2.670 191 Y HA 0.628 5.175 4.550 -0.004 0.000 0.334 191 Y C -1.569 174.307 175.900 -0.040 0.000 1.185 191 Y CA -1.462 56.587 58.100 -0.084 0.000 1.053 191 Y CB 1.041 39.497 38.460 -0.007 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.800 122.376 121.300 0.460 0.000 2.689 192 W HA 0.637 5.293 4.660 -0.006 0.000 0.340 192 W C -0.813 175.970 176.519 0.440 0.000 1.060 192 W CA -0.743 56.801 57.345 0.333 0.000 1.218 192 W CB 2.344 31.964 29.460 0.267 0.000 1.410 192 W HN 0.728 nan 8.180 nan 0.000 0.528 193 T N 2.647 117.563 114.554 0.602 0.000 2.933 193 T HA 0.672 5.019 4.350 -0.004 0.000 0.305 193 T C -1.705 173.261 174.700 0.442 0.000 1.092 193 T CA -0.202 62.172 62.100 0.456 0.000 1.008 193 T CB 1.358 70.439 68.868 0.355 0.000 1.102 193 T HN 0.325 nan 8.240 nan 0.000 0.469 194 Y N 1.855 122.291 120.300 0.226 0.000 2.641 194 Y HA 0.762 5.309 4.550 -0.005 0.000 0.333 194 Y C -3.292 172.740 175.900 0.219 0.000 1.174 194 Y CA -2.499 55.712 58.100 0.185 0.000 1.057 194 Y CB 0.609 39.163 38.460 0.156 0.000 1.322 194 Y HN 0.404 nan 8.280 nan 0.000 0.457 195 P HA 0.511 nan 4.420 nan 0.000 0.286 195 P C -0.480 176.886 177.300 0.110 0.000 1.269 195 P CA 0.406 63.534 63.100 0.046 0.000 0.787 195 P CB 1.953 33.717 31.700 0.108 0.000 0.920 196 G N 1.757 110.625 108.800 0.113 0.000 3.003 196 G HA2 0.647 4.604 3.960 -0.004 0.000 0.243 196 G HA3 0.647 4.604 3.960 -0.004 0.000 0.243 196 G C -0.904 174.172 174.900 0.293 0.000 1.176 196 G CA -0.349 44.931 45.100 0.301 0.000 0.812 196 G HN 0.646 nan 8.290 nan 0.000 0.584 197 S N -1.563 114.384 115.700 0.413 0.000 2.806 197 S HA 0.740 5.208 4.470 -0.004 0.000 0.306 197 S C -0.552 174.276 174.600 0.380 0.000 1.167 197 S CA -0.777 57.597 58.200 0.289 0.000 0.847 197 S CB 0.959 64.275 63.200 0.194 0.000 1.216 197 S HN 0.598 nan 8.310 nan 0.000 0.532 198 L N 1.346 122.696 121.223 0.212 0.000 2.452 198 L HA 0.328 4.665 4.340 -0.004 0.000 0.267 198 L C 1.598 178.605 176.870 0.228 0.000 1.188 198 L CA -0.056 54.911 54.840 0.211 0.000 0.821 198 L CB 0.859 42.967 42.059 0.081 0.000 1.102 198 L HN 1.091 nan 8.230 nan 0.000 0.470 199 T N -3.711 111.019 114.554 0.294 0.000 3.086 199 T HA 0.099 4.446 4.350 -0.004 0.000 0.250 199 T C 0.471 175.289 174.700 0.196 0.000 1.074 199 T CA 0.031 62.292 62.100 0.267 0.000 0.988 199 T CB -0.266 68.785 68.868 0.304 0.000 0.988 199 T HN 0.722 nan 8.240 nan 0.000 0.530 200 T N -0.978 113.539 114.554 -0.061 0.000 2.906 200 T HA 0.641 4.988 4.350 -0.004 0.000 0.295 200 T C -3.390 170.746 174.700 -0.939 0.000 1.075 200 T CA -2.448 59.284 62.100 -0.614 0.000 1.005 200 T CB 1.700 70.335 68.868 -0.390 0.000 1.136 200 T HN -0.247 nan 8.240 nan 0.000 0.498 201 P HA 0.131 nan 4.420 nan 0.000 0.265 201 P C -1.546 175.135 177.300 -1.031 0.000 1.187 201 P CA -1.034 61.009 63.100 -1.761 0.000 0.766 201 P CB 0.088 30.142 31.700 -2.743 0.000 0.820 202 P HA 0.024 nan 4.420 nan 0.000 0.247 202 P C 0.201 177.265 177.300 -0.393 0.000 1.225 202 P CA 0.358 63.069 63.100 -0.649 0.000 0.768 202 P CB -0.112 31.478 31.700 -0.184 0.000 1.020 203 L N -2.609 118.398 121.223 -0.360 0.000 3.839 203 L HA -0.208 4.130 4.340 -0.004 0.000 0.416 203 L C 0.411 177.265 176.870 -0.026 0.000 1.195 203 L CA 0.051 54.808 54.840 -0.139 0.000 0.946 203 L CB -2.289 39.714 42.059 -0.094 0.000 1.891 203 L HN 0.091 nan 8.230 nan 0.000 0.963 204 L N 0.738 121.940 121.223 -0.035 0.000 2.485 204 L HA 0.020 4.358 4.340 -0.004 0.000 0.275 204 L C 1.190 178.075 176.870 0.025 0.000 1.207 204 L CA 0.430 55.266 54.840 -0.007 0.000 0.855 204 L CB 0.168 42.204 42.059 -0.038 0.000 1.114 204 L HN 0.171 nan 8.230 nan 0.000 0.485 205 E N 2.836 123.055 120.200 0.031 0.000 1.964 205 E HA 0.157 4.505 4.350 -0.004 0.000 0.264 205 E C -0.297 176.317 176.600 0.023 0.000 1.120 205 E CA -0.255 56.177 56.400 0.053 0.000 1.061 205 E CB 0.179 29.918 29.700 0.064 0.000 1.190 205 E HN 0.641 nan 8.360 nan 0.000 0.459 206 C N 0.638 119.943 119.300 0.008 0.000 3.486 206 C HA 0.254 4.711 4.460 -0.004 0.000 0.264 206 C C 0.438 175.417 174.990 -0.019 0.000 1.756 206 C CA -0.657 58.351 59.018 -0.017 0.000 1.764 206 C CB -0.830 26.869 27.740 -0.068 0.000 3.238 206 C HN 0.269 nan 8.230 nan 0.000 0.524 207 V N 1.734 121.626 119.914 -0.036 0.000 2.398 207 V HA 0.448 4.565 4.120 -0.004 0.000 0.286 207 V C 0.139 176.109 176.094 -0.206 0.000 1.026 207 V CA 0.390 62.585 62.300 -0.174 0.000 0.868 207 V CB 1.655 33.272 31.823 -0.344 0.000 0.982 207 V HN 0.400 nan 8.190 nan 0.000 0.443 208 T N 4.772 119.162 114.554 -0.273 0.000 2.738 208 T HA 0.312 4.659 4.350 -0.004 0.000 0.298 208 T C -0.550 173.921 174.700 -0.383 0.000 0.962 208 T CA -0.037 61.913 62.100 -0.250 0.000 0.972 208 T CB 0.113 68.835 68.868 -0.243 0.000 0.928 208 T HN 0.575 nan 8.240 nan 0.000 0.474 209 W N 3.753 124.826 121.300 -0.378 0.000 2.316 209 W HA 0.575 5.230 4.660 -0.008 0.000 0.311 209 W C -0.023 176.359 176.519 -0.227 0.000 1.217 209 W CA -0.733 56.398 57.345 -0.356 0.000 1.199 209 W CB 0.600 29.706 29.460 -0.590 0.000 1.202 209 W HN 0.444 nan 8.180 nan 0.000 0.528 210 I N 4.688 125.287 120.570 0.048 0.000 2.448 210 I HA 0.205 4.372 4.170 -0.004 0.000 0.281 210 I C -0.863 175.313 176.117 0.097 0.000 1.027 210 I CA -0.871 60.412 61.300 -0.028 0.000 1.111 210 I CB 0.964 38.755 38.000 -0.348 0.000 1.236 210 I HN -0.086 nan 8.210 nan 0.000 0.452 211 V N 6.965 127.020 119.914 0.236 0.000 2.347 211 V HA 0.367 4.484 4.120 -0.004 0.000 0.280 211 V C 0.385 176.631 176.094 0.253 0.000 1.021 211 V CA -0.600 61.804 62.300 0.173 0.000 0.847 211 V CB 1.617 33.517 31.823 0.129 0.000 0.990 211 V HN 0.499 nan 8.190 nan 0.000 0.444 212 L N 4.306 125.581 121.223 0.087 0.000 2.456 212 L HA 0.234 4.571 4.340 -0.004 0.000 0.272 212 L C 1.651 178.577 176.870 0.093 0.000 1.189 212 L CA 0.040 54.916 54.840 0.060 0.000 0.846 212 L CB 0.472 42.531 42.059 -0.001 0.000 1.111 212 L HN 0.707 nan 8.230 nan 0.000 0.475 213 K N 2.266 122.582 120.400 -0.141 0.000 2.103 213 K HA -0.064 4.253 4.320 -0.004 0.000 0.204 213 K C 0.718 177.332 176.600 0.022 0.000 1.052 213 K CA 0.771 56.935 56.287 -0.204 0.000 0.945 213 K CB 0.251 32.268 32.500 -0.805 0.000 0.722 213 K HN 0.608 nan 8.250 nan 0.000 0.443 214 E N 2.616 122.784 120.200 -0.053 0.000 2.180 214 E HA 0.131 4.478 4.350 -0.004 0.000 0.283 214 E C -2.352 174.271 176.600 0.038 0.000 1.061 214 E CA -2.521 53.873 56.400 -0.011 0.000 0.861 214 E CB 0.930 30.596 29.700 -0.056 0.000 1.056 214 E HN 0.166 nan 8.360 nan 0.000 0.407 215 P HA 0.188 nan 4.420 nan 0.000 0.278 215 P C -0.249 177.080 177.300 0.049 0.000 1.258 215 P CA -0.367 62.752 63.100 0.031 0.000 0.811 215 P CB 0.932 32.596 31.700 -0.061 0.000 1.063 216 I N -2.424 118.184 120.570 0.063 0.000 2.577 216 I HA 0.527 4.695 4.170 -0.004 0.000 0.305 216 I C -0.255 175.908 176.117 0.077 0.000 0.986 216 I CA -0.755 60.586 61.300 0.068 0.000 1.189 216 I CB 1.671 39.721 38.000 0.083 0.000 1.355 216 I HN 0.061 nan 8.210 nan 0.000 0.476 217 S N 3.744 119.481 115.700 0.061 0.000 2.489 217 S HA 0.671 5.138 4.470 -0.004 0.000 0.291 217 S C -0.208 174.411 174.600 0.032 0.000 1.151 217 S CA -0.669 57.562 58.200 0.051 0.000 1.082 217 S CB 1.664 64.889 63.200 0.040 0.000 1.019 217 S HN 0.646 nan 8.310 nan 0.000 0.492 218 V N 0.582 120.500 119.914 0.006 0.000 3.001 218 V HA 0.881 4.999 4.120 -0.004 0.000 0.314 218 V C 0.051 176.108 176.094 -0.062 0.000 1.099 218 V CA -1.128 61.146 62.300 -0.043 0.000 0.989 218 V CB 1.613 33.369 31.823 -0.112 0.000 1.040 218 V HN 0.848 nan 8.190 nan 0.000 0.434 219 S N 1.102 116.754 115.700 -0.080 0.000 2.617 219 S HA 0.309 4.776 4.470 -0.004 0.000 0.269 219 S C 1.345 175.881 174.600 -0.106 0.000 1.292 219 S CA 0.389 58.545 58.200 -0.073 0.000 1.010 219 S CB 1.278 64.443 63.200 -0.058 0.000 0.944 219 S HN 1.416 nan 8.310 nan 0.000 0.536 220 S N 0.785 116.439 115.700 -0.076 0.000 2.370 220 S HA -0.162 4.306 4.470 -0.004 0.000 0.226 220 S C 1.573 176.111 174.600 -0.105 0.000 1.033 220 S CA 1.805 59.956 58.200 -0.080 0.000 1.011 220 S CB -0.853 62.319 63.200 -0.046 0.000 0.852 220 S HN 0.791 nan 8.310 nan 0.000 0.457 221 E N 1.246 121.392 120.200 -0.090 0.000 2.085 221 E HA -0.140 4.207 4.350 -0.004 0.000 0.194 221 E C 2.361 178.877 176.600 -0.140 0.000 0.994 221 E CA 1.469 57.815 56.400 -0.090 0.000 0.801 221 E CB -0.336 29.326 29.700 -0.063 0.000 0.743 221 E HN 0.648 nan 8.360 nan 0.000 0.453 222 Q N -0.145 119.546 119.800 -0.181 0.000 2.050 222 Q HA -0.102 4.236 4.340 -0.004 0.000 0.202 222 Q C 2.335 178.021 176.000 -0.523 0.000 0.980 222 Q CA 1.445 57.081 55.803 -0.279 0.000 0.840 222 Q CB -0.281 28.297 28.738 -0.266 0.000 0.898 222 Q HN 0.218 nan 8.270 nan 0.000 0.424 223 V N 0.712 120.286 119.914 -0.567 0.000 2.667 223 V HA -0.167 3.951 4.120 -0.004 0.000 0.252 223 V C 1.956 177.807 176.094 -0.404 0.000 1.065 223 V CA 0.873 62.719 62.300 -0.757 0.000 1.083 223 V CB -0.153 31.384 31.823 -0.476 0.000 0.692 223 V HN 0.287 nan 8.190 nan 0.000 0.468 224 L N 0.269 121.355 121.223 -0.229 0.000 2.131 224 L HA -0.116 4.221 4.340 -0.004 0.000 0.210 224 L C 2.399 179.218 176.870 -0.086 0.000 1.092 224 L CA 1.942 56.718 54.840 -0.107 0.000 0.759 224 L CB -0.609 41.407 42.059 -0.071 0.000 0.903 224 L HN 0.262 nan 8.230 nan 0.000 0.435 225 K N -1.804 118.526 120.400 -0.117 0.000 2.217 225 K HA -0.093 4.225 4.320 -0.004 0.000 0.202 225 K C 1.976 178.567 176.600 -0.015 0.000 1.051 225 K CA 0.761 57.011 56.287 -0.061 0.000 0.952 225 K CB -0.173 32.288 32.500 -0.066 0.000 0.736 225 K HN 0.151 nan 8.250 nan 0.000 0.453 226 F N 1.768 121.474 119.950 -0.407 0.000 2.134 226 F HA -0.113 4.419 4.527 0.008 0.000 0.299 226 F C 1.949 177.529 175.800 -0.367 0.000 1.097 226 F CA 1.183 58.764 58.000 -0.699 0.000 1.264 226 F CB -0.487 37.665 39.000 -1.413 0.000 1.001 226 F HN -0.066 nan 8.300 nan 0.000 0.479 227 R N 0.064 120.589 120.500 0.041 0.000 2.357 227 R HA -0.075 4.262 4.340 -0.004 0.000 0.202 227 R C 1.641 178.021 176.300 0.133 0.000 1.047 227 R CA 0.513 56.748 56.100 0.225 0.000 1.034 227 R CB -0.214 30.197 30.300 0.185 0.000 0.875 227 R HN 0.280 nan 8.270 nan 0.000 0.473 228 K N 0.231 120.667 120.400 0.060 0.000 2.379 228 K HA 0.117 4.435 4.320 -0.004 0.000 0.194 228 K C 0.463 177.075 176.600 0.019 0.000 1.031 228 K CA 0.058 56.362 56.287 0.028 0.000 1.037 228 K CB 0.282 32.779 32.500 -0.005 0.000 0.824 228 K HN 0.075 nan 8.250 nan 0.000 0.516 229 L N 1.315 122.560 121.223 0.038 0.000 2.474 229 L HA 0.007 4.344 4.340 -0.004 0.000 0.259 229 L C 0.157 177.020 176.870 -0.012 0.000 1.232 229 L CA 0.185 55.038 54.840 0.023 0.000 0.821 229 L CB 0.257 42.375 42.059 0.097 0.000 1.108 229 L HN 0.150 nan 8.230 nan 0.000 0.495 230 N N -0.592 118.093 118.700 -0.026 0.000 2.272 230 N HA 0.274 5.011 4.740 -0.004 0.000 0.305 230 N C -0.108 175.393 175.510 -0.015 0.000 1.103 230 N CA -0.724 52.309 53.050 -0.028 0.000 0.791 230 N CB 1.734 40.235 38.487 0.023 0.000 1.356 230 N HN 0.348 nan 8.380 nan 0.000 0.486 231 F N 0.529 120.506 119.950 0.044 0.000 2.270 231 F HA 0.003 4.506 4.527 -0.039 0.000 0.295 231 F C 1.622 177.413 175.800 -0.016 0.000 1.087 231 F CA 0.221 58.229 58.000 0.012 0.000 1.365 231 F CB -0.183 38.822 39.000 0.009 0.000 1.056 231 F HN 0.491 nan 8.300 nan 0.000 0.506 232 N N 0.692 119.508 118.700 0.192 0.000 2.354 232 N HA 0.179 4.916 4.740 -0.004 0.000 0.246 232 N C 0.437 175.978 175.510 0.052 0.000 1.285 232 N CA 0.311 53.416 53.050 0.091 0.000 0.925 232 N CB 0.640 39.172 38.487 0.075 0.000 1.174 232 N HN 0.101 nan 8.380 nan 0.000 0.478 233 G N -0.952 107.864 108.800 0.026 0.000 2.502 233 G HA2 0.166 4.124 3.960 -0.004 0.000 0.305 233 G HA3 0.166 4.124 3.960 -0.004 0.000 0.305 233 G C -0.501 174.405 174.900 0.011 0.000 1.190 233 G CA -0.619 44.488 45.100 0.012 0.000 0.933 233 G HN 0.766 nan 8.290 nan 0.000 0.503 234 E N -0.694 119.509 120.200 0.004 0.000 2.452 234 E HA 0.326 4.674 4.350 -0.004 0.000 0.261 234 E C 1.307 177.909 176.600 0.003 0.000 0.987 234 E CA 0.849 57.250 56.400 0.002 0.000 0.926 234 E CB 0.036 29.734 29.700 -0.003 0.000 0.934 234 E HN 1.151 nan 8.360 nan 0.000 0.452 235 G N 3.357 112.160 108.800 0.005 0.000 2.179 235 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.260 235 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.260 235 G C -0.103 174.802 174.900 0.008 0.000 0.977 235 G CA 0.468 45.571 45.100 0.005 0.000 0.641 235 G HN 0.601 nan 8.290 nan 0.000 0.533 236 E N 0.434 120.641 120.200 0.012 0.000 2.232 236 E HA 0.489 4.836 4.350 -0.004 0.000 0.264 236 E C -2.556 174.057 176.600 0.022 0.000 0.973 236 E CA -2.256 54.153 56.400 0.015 0.000 0.849 236 E CB 1.095 30.804 29.700 0.015 0.000 1.198 236 E HN 0.057 nan 8.360 nan 0.000 0.407 237 P HA -0.081 nan 4.420 nan 0.000 0.262 237 P C -0.767 176.559 177.300 0.043 0.000 1.182 237 P CA 0.394 63.512 63.100 0.030 0.000 0.761 237 P CB 0.332 32.049 31.700 0.029 0.000 0.795 238 E N 3.151 123.377 120.200 0.044 0.000 2.299 238 E HA 0.008 4.356 4.350 -0.004 0.000 0.272 238 E C -0.590 176.057 176.600 0.078 0.000 1.043 238 E CA -0.018 56.415 56.400 0.055 0.000 0.895 238 E CB 0.249 29.974 29.700 0.042 0.000 1.011 238 E HN 0.376 nan 8.360 nan 0.000 0.432 239 E N 5.170 125.436 120.200 0.111 0.000 2.186 239 E HA 0.209 4.556 4.350 -0.004 0.000 0.255 239 E C -0.541 176.156 176.600 0.163 0.000 0.881 239 E CA -0.523 55.981 56.400 0.173 0.000 0.752 239 E CB 1.270 31.120 29.700 0.249 0.000 1.176 239 E HN 0.531 nan 8.360 nan 0.000 0.421 240 L N 3.086 124.375 121.223 0.111 0.000 2.525 240 L HA 0.076 4.413 4.340 -0.004 0.000 0.278 240 L C 0.706 177.479 176.870 -0.162 0.000 1.218 240 L CA 0.401 55.257 54.840 0.026 0.000 0.878 240 L CB 0.210 42.311 42.059 0.069 0.000 1.127 240 L HN 0.536 nan 8.230 nan 0.000 0.492 241 M N 6.302 125.665 119.600 -0.395 0.000 2.557 241 M HA 0.320 4.797 4.480 -0.004 0.000 0.328 241 M C -0.753 175.325 176.300 -0.371 0.000 1.423 241 M CA -0.308 54.363 55.300 -1.048 0.000 1.418 241 M CB -0.132 32.073 32.600 -0.658 0.000 1.381 241 M HN 0.449 nan 8.290 nan 0.000 0.467 242 V N 0.863 120.605 119.914 -0.286 0.000 3.114 242 V HA 0.563 4.680 4.120 -0.004 0.000 0.308 242 V C -0.379 175.715 176.094 0.001 0.000 1.168 242 V CA -0.945 61.338 62.300 -0.029 0.000 1.015 242 V CB 1.941 33.873 31.823 0.182 0.000 1.050 242 V HN 0.733 nan 8.190 nan 0.000 0.433 243 D N 2.281 122.713 120.400 0.053 0.000 2.689 243 D HA -0.155 4.483 4.640 -0.004 0.000 0.237 243 D C 0.291 176.427 176.300 -0.273 0.000 1.148 243 D CA 1.366 55.451 54.000 0.141 0.000 0.656 243 D CB -0.861 40.011 40.800 0.121 0.000 1.050 243 D HN 1.067 nan 8.370 nan 0.000 0.426 244 N N 0.304 118.756 118.700 -0.412 0.000 2.802 244 N HA 0.041 4.779 4.740 -0.004 0.000 0.288 244 N C -0.074 175.076 175.510 -0.599 0.000 1.268 244 N CA -0.555 51.834 53.050 -1.103 0.000 1.035 244 N CB -0.419 37.621 38.487 -0.744 0.000 1.353 244 N HN 0.430 nan 8.380 nan 0.000 0.522 245 W N -0.430 120.698 121.300 -0.286 0.000 2.761 245 W HA 0.545 5.201 4.660 -0.006 0.000 0.340 245 W C -0.459 176.184 176.519 0.206 0.000 1.072 245 W CA -1.114 56.258 57.345 0.046 0.000 1.215 245 W CB 0.705 30.193 29.460 0.047 0.000 1.420 245 W HN -0.144 nan 8.180 nan 0.000 0.519 246 R N 4.249 124.981 120.500 0.387 0.000 2.349 246 R HA 0.388 4.725 4.340 -0.004 0.000 0.299 246 R C -2.101 174.347 176.300 0.247 0.000 1.027 246 R CA -1.510 54.705 56.100 0.192 0.000 0.958 246 R CB 1.474 31.912 30.300 0.230 0.000 1.047 246 R HN 0.195 nan 8.270 nan 0.000 0.468 247 P HA 0.063 nan 4.420 nan 0.000 0.274 247 P C -0.938 176.413 177.300 0.084 0.000 1.246 247 P CA -0.306 62.930 63.100 0.226 0.000 0.795 247 P CB 0.656 32.416 31.700 0.101 0.000 1.006 248 A N 2.020 124.877 122.820 0.062 0.000 2.540 248 A HA 0.114 4.431 4.320 -0.004 0.000 0.239 248 A C 0.500 178.065 177.584 -0.033 0.000 1.061 248 A CA 0.224 52.246 52.037 -0.025 0.000 0.758 248 A CB -0.427 18.553 19.000 -0.033 0.000 0.991 248 A HN 0.451 nan 8.150 nan 0.000 0.502 249 Q N 0.891 120.660 119.800 -0.052 0.000 2.297 249 Q HA 0.466 4.803 4.340 -0.004 0.000 0.269 249 Q C -2.532 173.443 176.000 -0.040 0.000 1.051 249 Q CA -2.122 53.660 55.803 -0.034 0.000 0.869 249 Q CB 0.253 28.986 28.738 -0.009 0.000 1.346 249 Q HN 0.476 nan 8.270 nan 0.000 0.457 250 P HA -0.051 nan 4.420 nan 0.000 0.262 250 P C 0.524 177.808 177.300 -0.025 0.000 1.182 250 P CA 0.012 63.095 63.100 -0.027 0.000 0.761 250 P CB 0.436 32.125 31.700 -0.017 0.000 0.795 251 L N 4.269 125.466 121.223 -0.042 0.000 2.156 251 L HA -0.088 4.249 4.340 -0.004 0.000 0.208 251 L C 1.067 177.934 176.870 -0.004 0.000 1.095 251 L CA 1.541 56.353 54.840 -0.047 0.000 0.770 251 L CB -0.786 41.229 42.059 -0.073 0.000 0.914 251 L HN 0.414 nan 8.230 nan 0.000 0.439 252 K N -0.832 119.567 120.400 -0.002 0.000 1.939 252 K HA -0.400 3.917 4.320 -0.004 0.000 0.165 252 K C 0.551 177.162 176.600 0.019 0.000 1.508 252 K CA 1.697 57.991 56.287 0.011 0.000 0.525 252 K CB -1.311 31.203 32.500 0.024 0.000 0.615 252 K HN 0.435 nan 8.250 nan 0.000 0.888 253 N N 2.015 120.734 118.700 0.030 0.000 3.243 253 N HA 0.016 4.753 4.740 -0.004 0.000 0.310 253 N C -0.837 174.703 175.510 0.050 0.000 1.313 253 N CA 0.055 53.125 53.050 0.034 0.000 1.204 253 N CB 0.092 38.600 38.487 0.034 0.000 1.483 253 N HN 0.155 nan 8.380 nan 0.000 0.553 254 R N 0.572 121.102 120.500 0.049 0.000 2.808 254 R HA 0.350 4.688 4.340 -0.004 0.000 0.272 254 R C -1.112 175.221 176.300 0.054 0.000 0.995 254 R CA -0.680 55.465 56.100 0.075 0.000 0.917 254 R CB 2.084 32.455 30.300 0.118 0.000 1.217 254 R HN 0.300 nan 8.270 nan 0.000 0.471 255 Q N 1.460 121.307 119.800 0.078 0.000 2.356 255 Q HA 0.472 4.809 4.340 -0.004 0.000 0.270 255 Q C -0.893 175.168 176.000 0.101 0.000 1.058 255 Q CA -0.656 55.184 55.803 0.062 0.000 0.802 255 Q CB 2.847 31.617 28.738 0.053 0.000 1.303 255 Q HN 0.423 nan 8.270 nan 0.000 0.444 256 I N 2.852 123.466 120.570 0.073 0.000 2.331 256 I HA 0.287 4.454 4.170 -0.004 0.000 0.292 256 I C -0.110 176.096 176.117 0.149 0.000 0.998 256 I CA -0.652 60.727 61.300 0.131 0.000 1.267 256 I CB 0.663 38.677 38.000 0.023 0.000 1.386 256 I HN 0.218 nan 8.210 nan 0.000 0.476 257 K N 5.043 125.562 120.400 0.198 0.000 2.138 257 K HA 0.739 5.056 4.320 -0.004 0.000 0.263 257 K C -0.590 176.099 176.600 0.150 0.000 0.965 257 K CA -0.589 55.774 56.287 0.126 0.000 0.868 257 K CB 2.223 34.769 32.500 0.077 0.000 1.083 257 K HN 0.658 nan 8.250 nan 0.000 0.443 258 A N 0.765 123.574 122.820 -0.019 0.000 2.324 258 A HA 0.352 4.670 4.320 -0.004 0.000 0.330 258 A C 0.807 178.162 177.584 -0.381 0.000 1.165 258 A CA -0.435 51.428 52.037 -0.290 0.000 0.813 258 A CB 0.734 19.368 19.000 -0.611 0.000 1.197 258 A HN 0.721 nan 8.150 nan 0.000 0.484 259 S N 0.606 115.978 115.700 -0.547 0.000 2.548 259 S HA 0.291 4.758 4.470 -0.004 0.000 0.215 259 S C 0.172 174.786 174.600 0.023 0.000 0.976 259 S CA 0.113 58.059 58.200 -0.422 0.000 0.908 259 S CB -0.709 61.844 63.200 -1.078 0.000 0.781 259 S HN 0.947 nan 8.310 nan 0.000 0.519 260 F N -0.141 119.770 119.950 -0.065 0.000 2.618 260 F HA 0.877 5.401 4.527 -0.005 0.000 0.332 260 F C 0.053 175.720 175.800 -0.222 0.000 1.061 260 F CA -1.552 56.372 58.000 -0.126 0.000 0.974 260 F CB 0.686 39.558 39.000 -0.214 0.000 1.310 260 F HN -0.005 nan 8.300 nan 0.000 0.491 261 K N 0.000 120.247 120.400 -0.255 0.000 2.780 261 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 261 K CA 0.000 56.059 56.287 -0.380 0.000 0.838 261 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543