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 3kkx_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 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 4.557 4.556 0.002 0.000 0.296 3 H C 0.000 175.397 175.328 0.114 0.000 0.993 3 H CA 0.000 56.054 56.048 0.010 0.000 1.023 3 H CB 0.000 29.762 29.762 0.000 0.000 1.292 4 H N 0.893 119.951 119.070 -0.020 0.000 2.901 4 H HA 0.091 4.753 4.556 0.178 0.000 0.267 4 H C -1.054 174.224 175.328 -0.082 0.000 1.434 4 H CA -0.531 55.519 56.048 0.004 0.000 1.215 4 H CB 1.292 30.973 29.762 -0.136 0.000 1.825 4 H HN 0.022 nan 8.280 nan 0.000 0.470 5 W N 1.466 122.545 121.300 -0.368 0.000 2.126 5 W HA 0.218 4.826 4.660 -0.087 0.000 0.346 5 W C -0.263 176.080 176.519 -0.294 0.000 1.279 5 W CA -0.641 56.529 57.345 -0.291 0.000 1.259 5 W CB 0.130 29.250 29.460 -0.567 0.000 1.133 5 W HN -0.019 nan 8.180 nan 0.000 0.592 6 G N 1.418 110.269 108.800 0.085 0.000 2.604 6 G HA2 0.042 3.676 3.960 -0.544 0.000 0.242 6 G HA3 0.042 3.784 3.960 -0.364 0.000 0.242 6 G C -1.475 173.332 174.900 -0.154 0.000 1.208 6 G CA -0.423 44.530 45.100 -0.246 0.000 0.912 6 G HN 0.222 nan 8.290 nan 0.000 0.502 7 Y N 1.227 121.464 120.300 -0.104 0.000 2.675 7 Y HA 0.201 4.759 4.550 0.013 0.000 0.248 7 Y C 1.225 177.040 175.900 -0.142 0.000 1.161 7 Y CA -0.755 57.300 58.100 -0.074 0.000 1.203 7 Y CB 0.678 39.096 38.460 -0.069 0.000 1.262 7 Y HN -0.005 nan 8.280 nan 0.000 0.544 8 G N 0.941 109.709 108.800 -0.054 0.000 2.563 8 G HA2 0.108 4.057 3.960 -0.018 0.000 0.283 8 G HA3 0.108 4.031 3.960 -0.062 0.000 0.283 8 G C 0.477 175.331 174.900 -0.077 0.000 1.309 8 G CA -0.630 44.439 45.100 -0.052 0.000 1.022 8 G HN -0.231 nan 8.290 nan 0.000 0.501 9 K N -1.310 119.005 120.400 -0.141 0.000 2.147 9 K HA -0.159 4.054 4.320 -0.178 0.000 0.205 9 K C 1.530 177.900 176.600 -0.383 0.000 1.049 9 K CA 1.131 57.241 56.287 -0.295 0.000 0.936 9 K CB -0.018 32.197 32.500 -0.475 0.000 0.722 9 K HN -0.022 nan 8.250 nan 0.000 0.446 10 H N -2.060 116.953 119.070 -0.096 0.000 2.575 10 H HA 0.170 4.594 4.556 -0.220 0.000 0.267 10 H C 0.494 175.500 175.328 -0.536 0.000 0.966 10 H CA 0.096 55.994 56.048 -0.249 0.000 1.165 10 H CB 0.408 30.075 29.762 -0.159 0.000 1.433 10 H HN 0.244 nan 8.280 nan 0.000 0.544 11 N N 0.190 118.768 118.700 -0.203 0.000 2.232 11 N HA 0.082 4.700 4.740 -0.203 0.000 0.240 11 N C 0.805 176.402 175.510 0.145 0.000 1.307 11 N CA -0.344 52.646 53.050 -0.100 0.000 0.859 11 N CB 0.172 38.600 38.487 -0.098 0.000 1.260 11 N HN 0.001 nan 8.380 nan 0.000 0.501 12 G N 1.033 109.891 108.800 0.097 0.000 2.535 12 G HA2 0.184 4.134 3.960 -0.016 0.000 0.282 12 G HA3 0.184 4.073 3.960 -0.118 0.000 0.282 12 G C -1.461 173.120 174.900 -0.532 0.000 1.350 12 G CA -1.251 43.798 45.100 -0.084 0.000 1.039 12 G HN -0.263 nan 8.290 nan 0.000 0.509 13 P HA -0.252 1.972 4.420 -3.659 0.000 0.217 13 P C 0.906 177.707 177.300 -0.831 0.000 1.151 13 P CA 0.780 62.812 63.100 -1.780 0.000 0.849 13 P CB 0.241 31.253 31.700 -1.146 0.000 0.787 14 E N -1.836 118.096 120.200 -0.447 0.000 2.409 14 E HA -0.155 4.058 4.350 -0.228 0.000 0.198 14 E C 1.531 178.029 176.600 -0.170 0.000 1.024 14 E CA 0.926 57.157 56.400 -0.282 0.000 0.861 14 E CB -0.630 28.886 29.700 -0.306 0.000 0.788 14 E HN 0.563 nan 8.360 nan 0.000 0.521 15 H N -2.151 116.907 119.070 -0.020 0.000 2.654 15 H HA 0.146 4.772 4.556 0.116 0.000 0.264 15 H C 1.359 176.805 175.328 0.195 0.000 0.954 15 H CA -0.309 55.803 56.048 0.108 0.000 1.199 15 H CB 0.337 30.169 29.762 0.118 0.000 1.446 15 H HN 0.006 nan 8.280 nan 0.000 0.516 16 W N 1.692 123.085 121.300 0.156 0.000 2.374 16 W HA -0.182 4.583 4.660 0.175 0.000 0.288 16 W C 2.009 178.605 176.519 0.129 0.000 1.218 16 W CA -0.151 57.273 57.345 0.132 0.000 1.245 16 W CB -0.916 28.551 29.460 0.011 0.000 1.126 16 W HN 0.369 nan 8.180 nan 0.000 0.545 17 H N -0.507 118.734 119.070 0.285 0.000 2.489 17 H HA 0.045 4.723 4.556 0.204 0.000 0.295 17 H C 2.200 177.600 175.328 0.120 0.000 1.082 17 H CA 0.321 56.474 56.048 0.175 0.000 1.295 17 H CB -0.360 29.457 29.762 0.091 0.000 1.380 17 H HN -0.093 nan 8.280 nan 0.000 0.548 18 K N 0.496 120.553 120.400 -0.572 0.000 2.148 18 K HA -0.097 4.026 4.320 -0.327 0.000 0.204 18 K C 1.835 178.317 176.600 -0.196 0.000 1.050 18 K CA 0.906 56.974 56.287 -0.364 0.000 0.942 18 K CB 0.162 32.484 32.500 -0.297 0.000 0.724 18 K HN 0.493 nan 8.250 nan 0.000 0.446 19 D N -0.768 119.509 120.400 -0.206 0.000 2.355 19 D HA 0.037 4.442 4.640 -0.393 0.000 0.206 19 D C -0.337 175.476 176.300 -0.812 0.000 1.010 19 D CA 0.675 54.369 54.000 -0.510 0.000 0.875 19 D CB 0.496 40.882 40.800 -0.690 0.000 0.966 19 D HN 0.033 nan 8.370 nan 0.000 0.512 20 F N 0.659 120.589 119.950 -0.032 0.000 2.686 20 F HA 0.326 4.827 4.527 -0.043 0.000 0.365 20 F C -1.879 173.936 175.800 0.025 0.000 1.196 20 F CA -2.604 55.374 58.000 -0.036 0.000 1.198 20 F CB 0.528 39.460 39.000 -0.113 0.000 1.454 20 F HN -0.529 nan 8.300 nan 0.000 0.539 21 P HA -0.139 4.503 4.420 0.173 -0.118 0.221 21 P C 1.668 179.047 177.300 0.133 0.000 1.145 21 P CA 1.043 64.221 63.100 0.130 0.000 0.795 21 P CB 0.299 32.044 31.700 0.074 0.000 0.775 22 I N 0.325 120.972 120.570 0.129 0.000 2.850 22 I HA -0.136 4.082 4.170 0.081 0.000 0.266 22 I C 2.258 178.440 176.117 0.109 0.000 1.257 22 I CA -0.407 60.953 61.300 0.100 0.000 1.465 22 I CB -0.337 37.712 38.000 0.081 0.000 1.091 22 I HN -0.224 nan 8.210 nan 0.000 0.467 23 A N 0.641 123.553 122.820 0.153 0.000 2.032 23 A HA -0.147 4.257 4.320 0.140 0.000 0.221 23 A C 1.883 179.530 177.584 0.106 0.000 1.165 23 A CA 1.218 53.350 52.037 0.159 0.000 0.645 23 A CB -0.787 18.367 19.000 0.256 0.000 0.807 23 A HN 0.362 nan 8.150 nan 0.000 0.453 24 K N 0.325 120.778 120.400 0.088 0.000 2.570 24 K HA 0.086 4.418 4.320 0.020 0.000 0.210 24 K C 0.902 177.525 176.600 0.039 0.000 1.048 24 K CA -0.660 55.650 56.287 0.038 0.000 1.167 24 K CB 0.311 32.817 32.500 0.009 0.000 0.892 24 K HN 0.078 nan 8.250 nan 0.000 0.480 25 G N 0.763 109.596 108.800 0.054 0.000 2.553 25 G HA2 0.097 4.084 3.960 0.045 0.000 0.278 25 G HA3 0.097 4.093 3.960 0.059 0.000 0.278 25 G C 0.419 175.348 174.900 0.048 0.000 1.349 25 G CA -0.533 44.598 45.100 0.052 0.000 1.037 25 G HN -0.156 nan 8.290 nan 0.000 0.508 26 E N -0.839 119.392 120.200 0.052 0.000 2.442 26 E HA -0.009 4.367 4.350 0.043 0.000 0.195 26 E C 0.997 177.642 176.600 0.075 0.000 1.030 26 E CA 0.087 56.519 56.400 0.053 0.000 0.869 26 E CB 0.187 29.915 29.700 0.047 0.000 0.857 26 E HN 0.036 nan 8.360 nan 0.000 0.505 27 R N 0.892 121.447 120.500 0.093 0.000 2.647 27 R HA 0.202 4.631 4.340 0.149 0.000 0.295 27 R C -0.588 175.811 176.300 0.164 0.000 1.267 27 R CA -0.274 55.908 56.100 0.137 0.000 1.386 27 R CB -0.118 30.264 30.300 0.137 0.000 1.309 27 R HN -0.396 nan 8.270 nan 0.000 0.692 28 Q N 1.001 120.881 119.800 0.134 0.000 2.306 28 Q HA 0.221 4.649 4.340 0.147 0.000 0.241 28 Q C 0.330 176.423 176.000 0.155 0.000 0.948 28 Q CA -0.487 55.395 55.803 0.133 0.000 0.886 28 Q CB 1.301 30.090 28.738 0.085 0.000 1.227 28 Q HN 0.136 nan 8.270 nan 0.000 0.457 29 S N 2.165 117.951 115.700 0.143 0.000 2.600 29 S HA 0.400 4.888 4.470 0.029 0.000 0.300 29 S C -2.086 172.480 174.600 -0.056 0.000 1.087 29 S CA -1.359 56.866 58.200 0.042 0.000 0.965 29 S CB 1.039 64.269 63.200 0.049 0.000 1.089 29 S HN 0.123 nan 8.310 nan 0.000 0.496 30 P HA 0.394 4.368 4.420 -0.744 0.000 0.293 30 P C 0.461 177.563 177.300 -0.330 0.000 1.304 30 P CA -1.002 61.741 63.100 -0.595 0.000 0.767 30 P CB 0.526 31.685 31.700 -0.902 0.000 1.247 31 V N -3.739 115.973 119.914 -0.336 0.000 3.160 31 V HA 0.409 4.422 4.120 -0.178 0.000 0.310 31 V C -0.939 175.066 176.094 -0.148 0.000 1.181 31 V CA -1.690 60.473 62.300 -0.228 0.000 1.047 31 V CB 0.432 32.038 31.823 -0.362 0.000 1.068 31 V HN -0.194 nan 8.190 nan 0.000 0.441 32 D N 2.325 122.640 120.400 -0.142 0.000 2.308 32 D HA 0.268 4.855 4.640 -0.088 0.000 0.251 32 D C 0.485 176.674 176.300 -0.185 0.000 1.127 32 D CA -0.075 53.851 54.000 -0.124 0.000 0.876 32 D CB 0.349 41.085 40.800 -0.107 0.000 1.176 32 D HN -0.100 nan 8.370 nan 0.000 0.446 33 I N 4.356 124.792 120.570 -0.224 0.000 2.281 33 I HA 0.042 3.998 4.170 -0.357 0.000 0.293 33 I C 0.401 176.317 176.117 -0.335 0.000 1.085 33 I CA -0.491 60.581 61.300 -0.381 0.000 1.257 33 I CB 0.328 37.927 38.000 -0.668 0.000 1.430 33 I HN 0.002 nan 8.210 nan 0.000 0.489 34 D N 6.896 127.155 120.400 -0.235 0.000 2.352 34 D HA 0.129 4.697 4.640 -0.120 0.000 0.245 34 D C 1.455 177.661 176.300 -0.156 0.000 1.224 34 D CA -0.328 53.587 54.000 -0.142 0.000 0.879 34 D CB 0.865 41.624 40.800 -0.069 0.000 1.057 34 D HN 0.239 nan 8.370 nan 0.000 0.491 35 T N 1.829 116.268 114.554 -0.192 0.000 3.035 35 T HA -0.126 4.156 4.350 -0.112 0.000 0.268 35 T C 0.908 175.475 174.700 -0.222 0.000 1.109 35 T CA 1.067 63.055 62.100 -0.186 0.000 1.119 35 T CB 0.247 69.018 68.868 -0.162 0.000 0.900 35 T HN -0.117 nan 8.240 nan 0.000 0.503 36 H N 0.107 119.189 119.070 0.020 0.000 2.551 36 H HA 0.122 4.698 4.556 0.033 0.000 0.266 36 H C 1.495 176.828 175.328 0.009 0.000 0.964 36 H CA -0.151 55.909 56.048 0.020 0.000 1.180 36 H CB 0.184 29.952 29.762 0.009 0.000 1.408 36 H HN -0.228 nan 8.280 nan 0.000 0.563 37 T N 1.468 116.071 114.554 0.082 0.000 2.990 37 T HA 0.125 4.508 4.350 0.055 0.000 0.250 37 T C 0.331 175.047 174.700 0.026 0.000 1.041 37 T CA -0.391 61.735 62.100 0.044 0.000 1.010 37 T CB 0.659 69.538 68.868 0.018 0.000 1.003 37 T HN -0.074 nan 8.240 nan 0.000 0.499 38 A N 3.092 125.924 122.820 0.019 0.000 2.462 38 A HA 0.095 4.440 4.320 0.043 0.000 0.243 38 A C -0.232 177.388 177.584 0.060 0.000 1.076 38 A CA -0.505 51.562 52.037 0.051 0.000 0.773 38 A CB 0.718 19.788 19.000 0.116 0.000 1.010 38 A HN -0.345 nan 8.150 nan 0.000 0.493 39 K N 3.464 123.903 120.400 0.064 0.000 2.253 39 K HA 0.161 4.513 4.320 0.053 0.000 0.277 39 K C 0.168 176.798 176.600 0.049 0.000 1.053 39 K CA -0.425 55.892 56.287 0.049 0.000 0.892 39 K CB -0.192 32.327 32.500 0.032 0.000 1.102 39 K HN 0.011 nan 8.250 nan 0.000 0.469 40 Y N 5.594 125.836 120.300 -0.097 0.000 2.632 40 Y HA -0.054 4.364 4.550 -0.220 0.000 0.329 40 Y C 0.152 176.000 175.900 -0.088 0.000 1.174 40 Y CA -1.515 56.497 58.100 -0.147 0.000 1.469 40 Y CB 0.116 38.483 38.460 -0.155 0.000 1.242 40 Y HN 0.286 nan 8.280 nan 0.000 0.540 41 D N 8.805 128.879 120.400 -0.544 0.000 2.462 41 D HA 0.259 4.623 4.640 -0.460 0.000 0.245 41 D C -1.899 173.990 176.300 -0.685 0.000 1.122 41 D CA -2.918 50.776 54.000 -0.510 0.000 0.864 41 D CB 1.869 42.547 40.800 -0.203 0.000 1.098 41 D HN 0.100 nan 8.370 nan 0.000 0.541 42 P HA 0.033 4.149 4.420 -0.506 0.000 0.226 42 P C 0.484 177.660 177.300 -0.206 0.000 1.153 42 P CA 0.589 63.400 63.100 -0.482 0.000 0.777 42 P CB 0.331 31.851 31.700 -0.301 0.000 0.794 43 S N -1.354 114.241 115.700 -0.175 0.000 2.593 43 S HA 0.102 4.534 4.470 -0.064 0.000 0.217 43 S C 0.736 175.308 174.600 -0.046 0.000 0.966 43 S CA -0.180 57.970 58.200 -0.083 0.000 0.914 43 S CB -0.381 62.781 63.200 -0.062 0.000 0.776 43 S HN -0.034 nan 8.310 nan 0.000 0.523 44 L N 2.309 123.496 121.223 -0.061 0.000 2.410 44 L HA 0.067 4.434 4.340 0.046 0.000 0.273 44 L C -0.237 176.661 176.870 0.048 0.000 1.152 44 L CA -0.546 54.304 54.840 0.018 0.000 0.855 44 L CB 0.826 42.897 42.059 0.020 0.000 1.129 44 L HN -0.497 nan 8.230 nan 0.000 0.463 45 K N 4.631 125.084 120.400 0.087 0.000 2.098 45 K HA 0.314 4.665 4.320 0.051 0.000 0.257 45 K C -1.718 174.965 176.600 0.139 0.000 0.999 45 K CA -1.917 54.416 56.287 0.077 0.000 0.924 45 K CB -0.354 32.170 32.500 0.039 0.000 1.028 45 K HN 0.157 nan 8.250 nan 0.000 0.466 46 P HA -0.097 4.451 4.420 0.213 0.000 0.269 46 P C 0.118 177.453 177.300 0.059 0.000 1.215 46 P CA -0.635 62.535 63.100 0.118 0.000 0.780 46 P CB 0.412 32.142 31.700 0.050 0.000 0.898 47 L N 1.909 123.154 121.223 0.036 0.000 2.483 47 L HA 0.015 4.248 4.340 -0.179 0.000 0.276 47 L C 1.123 177.924 176.870 -0.116 0.000 1.213 47 L CA -0.174 54.593 54.840 -0.123 0.000 0.843 47 L CB -0.689 41.256 42.059 -0.191 0.000 1.107 47 L HN 0.027 nan 8.230 nan 0.000 0.487 48 S N 5.317 120.925 115.700 -0.152 0.000 2.594 48 S HA 0.431 4.825 4.470 -0.126 0.000 0.322 48 S C -0.503 173.971 174.600 -0.211 0.000 1.085 48 S CA -0.649 57.464 58.200 -0.145 0.000 1.116 48 S CB 0.169 63.306 63.200 -0.106 0.000 0.979 48 S HN 0.097 nan 8.310 nan 0.000 0.465 49 V N 5.756 125.516 119.914 -0.257 0.000 2.350 49 V HA 0.466 4.313 4.120 -0.455 0.000 0.276 49 V C 0.042 175.929 176.094 -0.345 0.000 1.028 49 V CA -0.270 61.774 62.300 -0.427 0.000 0.860 49 V CB 0.921 32.399 31.823 -0.574 0.000 0.990 49 V HN 0.415 nan 8.190 nan 0.000 0.453 50 S N 7.660 123.207 115.700 -0.254 0.000 2.516 50 S HA 0.360 4.775 4.470 -0.091 0.000 0.268 50 S C 0.472 175.119 174.600 0.079 0.000 1.251 50 S CA -0.487 57.662 58.200 -0.085 0.000 1.153 50 S CB 0.267 63.445 63.200 -0.037 0.000 1.009 50 S HN 0.088 nan 8.310 nan 0.000 0.479 51 Y N 3.125 123.406 120.300 -0.032 0.000 2.531 51 Y HA 0.259 4.789 4.550 -0.034 0.000 0.249 51 Y C 0.745 176.637 175.900 -0.013 0.000 1.168 51 Y CA -2.536 55.545 58.100 -0.031 0.000 1.226 51 Y CB -0.021 38.413 38.460 -0.044 0.000 1.177 51 Y HN 0.215 nan 8.280 nan 0.000 0.527 52 D N 0.053 120.516 120.400 0.105 0.000 2.178 52 D HA -0.189 4.485 4.640 0.057 0.000 0.201 52 D C 0.860 177.196 176.300 0.060 0.000 0.980 52 D CA 0.743 54.780 54.000 0.062 0.000 0.842 52 D CB 0.431 41.250 40.800 0.032 0.000 0.948 52 D HN 0.083 nan 8.370 nan 0.000 0.472 53 Q N 0.470 120.310 119.800 0.067 0.000 2.201 53 Q HA 0.386 4.758 4.340 0.054 0.000 0.217 53 Q C 0.136 176.186 176.000 0.084 0.000 0.860 53 Q CA -0.278 55.562 55.803 0.062 0.000 0.984 53 Q CB 0.827 29.594 28.738 0.049 0.000 1.095 53 Q HN 0.322 nan 8.270 nan 0.000 0.477 54 A N 2.818 125.699 122.820 0.100 0.000 2.498 54 A HA 0.019 4.411 4.320 0.120 0.000 0.239 54 A C -0.057 177.658 177.584 0.218 0.000 1.068 54 A CA -0.001 52.123 52.037 0.144 0.000 0.766 54 A CB 0.592 19.647 19.000 0.091 0.000 1.003 54 A HN -0.295 nan 8.150 nan 0.000 0.497 55 T N 3.435 118.166 114.554 0.295 0.000 2.977 55 T HA 0.223 4.661 4.350 0.147 0.000 0.346 55 T C -0.184 174.630 174.700 0.190 0.000 1.140 55 T CA -0.271 61.953 62.100 0.205 0.000 1.040 55 T CB 0.529 69.472 68.868 0.127 0.000 1.046 55 T HN -0.071 nan 8.240 nan 0.000 0.494 56 S N 6.754 122.463 115.700 0.016 0.000 2.592 56 S HA 0.268 4.164 4.470 -0.956 0.000 0.271 56 S C 1.866 176.339 174.600 -0.211 0.000 1.326 56 S CA -0.505 57.422 58.200 -0.455 0.000 1.024 56 S CB 1.007 63.933 63.200 -0.457 0.000 0.921 56 S HN 0.066 nan 8.310 nan 0.000 0.527 57 L N 1.191 122.277 121.223 -0.227 0.000 2.663 57 L HA 0.377 4.678 4.340 -0.065 0.000 0.218 57 L C 1.178 178.018 176.870 -0.050 0.000 1.043 57 L CA -0.062 54.720 54.840 -0.096 0.000 0.876 57 L CB 0.715 42.734 42.059 -0.067 0.000 1.263 57 L HN 0.418 nan 8.230 nan 0.000 0.486 58 R N -0.155 120.304 120.500 -0.069 0.000 2.663 58 R HA 0.357 4.712 4.340 0.025 0.000 0.267 58 R C -1.285 174.954 176.300 -0.102 0.000 1.038 58 R CA -0.013 56.065 56.100 -0.036 0.000 0.886 58 R CB 2.061 32.327 30.300 -0.056 0.000 1.249 58 R HN -0.423 nan 8.270 nan 0.000 0.463 59 I N 3.673 124.161 120.570 -0.137 0.000 2.509 59 I HA 0.702 4.716 4.170 -0.261 0.000 0.293 59 I C -1.468 174.549 176.117 -0.168 0.000 1.020 59 I CA -0.878 60.265 61.300 -0.261 0.000 1.088 59 I CB 1.779 39.452 38.000 -0.545 0.000 1.267 59 I HN 0.204 nan 8.210 nan 0.000 0.430 60 L N 7.535 128.686 121.223 -0.119 0.000 2.436 60 L HA 0.548 4.838 4.340 -0.083 0.000 0.268 60 L C -1.122 175.728 176.870 -0.034 0.000 0.974 60 L CA -0.385 54.408 54.840 -0.078 0.000 0.826 60 L CB 1.646 43.660 42.059 -0.076 0.000 1.291 60 L HN 0.251 nan 8.230 nan 0.000 0.406 61 N N 4.869 123.549 118.700 -0.033 0.000 2.406 61 N HA 0.140 4.913 4.740 0.053 0.000 0.251 61 N C 0.965 176.449 175.510 -0.043 0.000 1.069 61 N CA -0.398 52.652 53.050 -0.001 0.000 0.947 61 N CB 0.386 38.873 38.487 -0.000 0.000 1.111 61 N HN 0.191 nan 8.380 nan 0.000 0.497 62 N N 3.988 122.623 118.700 -0.109 0.000 2.268 62 N HA 0.091 4.775 4.740 -0.092 0.000 0.204 62 N C 0.943 176.363 175.510 -0.150 0.000 1.124 62 N CA -0.505 52.446 53.050 -0.166 0.000 0.838 62 N CB 0.233 38.555 38.487 -0.275 0.000 0.994 62 N HN 0.462 nan 8.380 nan 0.000 0.489 63 G N 1.741 110.512 108.800 -0.048 0.000 2.241 63 G HA2 -0.276 3.764 3.960 0.134 0.000 0.244 63 G HA3 -0.276 3.708 3.960 0.040 0.000 0.244 63 G C 0.482 175.521 174.900 0.231 0.000 0.998 63 G CA -0.325 44.820 45.100 0.076 0.000 0.621 63 G HN 0.392 nan 8.290 nan 0.000 0.519 64 H N -0.469 118.701 119.070 0.166 0.000 3.440 64 H HA 0.406 5.259 4.556 0.495 0.000 0.259 64 H C 0.100 175.539 175.328 0.184 0.000 1.120 64 H CA -0.534 55.675 56.048 0.270 0.000 1.191 64 H CB 0.565 30.480 29.762 0.254 0.000 1.537 64 H HN 0.145 nan 8.280 nan 0.000 0.547 65 A N 0.544 123.355 122.820 -0.016 0.000 2.483 65 A HA 0.214 4.575 4.320 0.068 0.000 0.306 65 A C -1.961 175.653 177.584 0.051 0.000 1.137 65 A CA -0.719 51.315 52.037 -0.005 0.000 0.626 65 A CB 0.854 19.783 19.000 -0.117 0.000 1.352 65 A HN -0.380 nan 8.150 nan 0.000 0.508 66 F N 0.794 120.794 119.950 0.083 0.000 2.495 66 F HA 0.914 5.380 4.527 -0.101 0.000 0.327 66 F C -0.863 174.913 175.800 -0.040 0.000 1.103 66 F CA -2.188 55.782 58.000 -0.050 0.000 0.949 66 F CB 0.925 39.846 39.000 -0.133 0.000 1.142 66 F HN -0.103 nan 8.300 nan 0.000 0.457 67 N N 3.495 122.201 118.700 0.009 0.000 2.372 67 N HA 0.269 4.955 4.740 -0.091 0.000 0.291 67 N C 0.186 175.579 175.510 -0.195 0.000 1.024 67 N CA -0.841 52.156 53.050 -0.088 0.000 0.873 67 N CB 1.377 39.816 38.487 -0.080 0.000 1.206 67 N HN 0.131 nan 8.380 nan 0.000 0.486 68 V N 5.355 124.995 119.914 -0.457 0.000 2.385 68 V HA 0.269 4.119 4.120 -0.450 0.000 0.269 68 V C 0.719 176.556 176.094 -0.428 0.000 1.043 68 V CA -0.396 61.535 62.300 -0.616 0.000 0.906 68 V CB 0.413 31.540 31.823 -1.160 0.000 0.995 68 V HN 0.322 nan 8.190 nan 0.000 0.467 69 E N 5.247 125.250 120.200 -0.330 0.000 2.204 69 E HA 0.397 4.737 4.350 -0.017 0.000 0.276 69 E C 0.982 177.389 176.600 -0.322 0.000 0.974 69 E CA -0.487 55.810 56.400 -0.171 0.000 0.815 69 E CB 1.132 30.767 29.700 -0.108 0.000 1.119 69 E HN -0.110 nan 8.360 nan 0.000 0.393 70 F N 1.110 121.055 119.950 -0.008 0.000 2.556 70 F HA 0.232 4.785 4.527 0.042 0.000 0.327 70 F C 1.033 176.857 175.800 0.041 0.000 1.059 70 F CA -1.307 56.709 58.000 0.027 0.000 0.953 70 F CB 1.387 40.399 39.000 0.021 0.000 1.227 70 F HN 0.016 nan 8.300 nan 0.000 0.478 71 D N 2.743 123.274 120.400 0.219 0.000 2.358 71 D HA -0.040 4.681 4.640 0.135 0.000 0.258 71 D C 0.219 176.635 176.300 0.193 0.000 1.223 71 D CA -0.575 53.524 54.000 0.164 0.000 0.886 71 D CB 0.787 41.659 40.800 0.120 0.000 1.120 71 D HN -0.016 nan 8.370 nan 0.000 0.482 72 D N 2.789 123.317 120.400 0.213 0.000 2.670 72 D HA 0.188 4.930 4.640 0.169 0.000 0.255 72 D C 0.591 177.053 176.300 0.271 0.000 1.286 72 D CA -0.557 53.595 54.000 0.252 0.000 0.830 72 D CB 0.145 41.208 40.800 0.438 0.000 1.065 72 D HN 0.061 nan 8.370 nan 0.000 0.486 73 S N -0.849 114.963 115.700 0.186 0.000 2.593 73 S HA 0.007 4.606 4.470 0.215 0.000 0.217 73 S C 0.554 175.227 174.600 0.122 0.000 0.966 73 S CA -0.276 58.023 58.200 0.165 0.000 0.914 73 S CB -0.047 63.223 63.200 0.117 0.000 0.776 73 S HN -0.193 nan 8.310 nan 0.000 0.523 74 Q N 0.432 120.287 119.800 0.092 0.000 2.511 74 Q HA 0.165 4.533 4.340 0.046 0.000 0.289 74 Q C -1.692 174.318 176.000 0.017 0.000 1.021 74 Q CA -0.743 55.090 55.803 0.050 0.000 0.785 74 Q CB 1.546 30.312 28.738 0.046 0.000 1.472 74 Q HN -0.442 nan 8.270 nan 0.000 0.411 75 D N 2.207 122.602 120.400 -0.009 0.000 2.597 75 D HA 0.151 4.755 4.640 -0.059 0.000 0.228 75 D C 0.658 176.960 176.300 0.003 0.000 1.120 75 D CA 0.229 54.212 54.000 -0.028 0.000 1.083 75 D CB -0.178 40.598 40.800 -0.039 0.000 1.116 75 D HN 0.073 nan 8.370 nan 0.000 0.487 76 K N 1.047 121.459 120.400 0.021 0.000 2.190 76 K HA 0.044 4.387 4.320 0.040 0.000 0.202 76 K C 0.229 176.863 176.600 0.057 0.000 1.045 76 K CA 0.056 56.369 56.287 0.044 0.000 0.976 76 K CB 0.445 32.984 32.500 0.066 0.000 0.849 76 K HN -0.241 nan 8.250 nan 0.000 0.468 77 A N 1.957 124.806 122.820 0.049 0.000 2.323 77 A HA 0.546 4.975 4.320 0.181 0.000 0.305 77 A C -0.734 176.941 177.584 0.153 0.000 1.275 77 A CA -0.876 51.221 52.037 0.101 0.000 0.804 77 A CB 0.477 19.418 19.000 -0.098 0.000 1.152 77 A HN -0.183 nan 8.150 nan 0.000 0.487 78 V N 2.650 122.667 119.914 0.171 0.000 3.001 78 V HA 0.784 4.996 4.120 0.153 0.000 0.314 78 V C -0.834 175.282 176.094 0.038 0.000 1.099 78 V CA -0.955 61.408 62.300 0.105 0.000 0.989 78 V CB 1.421 33.246 31.823 0.004 0.000 1.040 78 V HN 0.037 nan 8.190 nan 0.000 0.434 79 L N 4.920 126.114 121.223 -0.049 0.000 2.341 79 L HA 0.702 4.883 4.340 -0.264 0.000 0.278 79 L C -0.201 176.574 176.870 -0.158 0.000 1.005 79 L CA -0.364 54.327 54.840 -0.248 0.000 0.818 79 L CB 0.978 42.659 42.059 -0.629 0.000 1.259 79 L HN 0.079 nan 8.230 nan 0.000 0.418 80 K N 3.301 123.603 120.400 -0.164 0.000 2.469 80 K HA 0.530 4.818 4.320 -0.054 0.000 0.268 80 K C 1.049 177.568 176.600 -0.136 0.000 1.027 80 K CA -1.374 54.852 56.287 -0.102 0.000 0.893 80 K CB 1.499 33.961 32.500 -0.063 0.000 1.460 80 K HN 0.032 nan 8.250 nan 0.000 0.449 81 G N -0.090 108.655 108.800 -0.092 0.000 2.553 81 G HA2 -0.319 3.612 3.960 -0.048 0.000 0.242 81 G HA3 -0.319 3.594 3.960 -0.080 0.000 0.242 81 G C 0.003 174.834 174.900 -0.114 0.000 1.277 81 G CA -0.926 44.125 45.100 -0.082 0.000 0.910 81 G HN 0.486 nan 8.290 nan 0.000 0.576 82 G N 0.281 109.037 108.800 -0.072 0.000 2.596 82 G HA2 -0.280 3.761 3.960 0.135 0.000 0.295 82 G HA3 -0.280 3.504 3.960 -0.293 0.000 0.295 82 G C -1.436 173.464 174.900 -0.000 0.000 1.240 82 G CA -0.539 44.522 45.100 -0.065 0.000 0.985 82 G HN 0.322 nan 8.290 nan 0.000 0.555 83 P HA 0.036 4.482 4.420 0.044 0.000 0.255 83 P C 0.057 177.332 177.300 -0.041 0.000 1.248 83 P CA 0.278 63.380 63.100 0.004 0.000 0.807 83 P CB 0.038 31.756 31.700 0.029 0.000 1.150 84 L N 0.395 121.559 121.223 -0.097 0.000 2.375 84 L HA 0.248 4.554 4.340 -0.055 0.000 0.271 84 L C -0.743 176.140 176.870 0.022 0.000 1.107 84 L CA -0.736 54.060 54.840 -0.073 0.000 0.806 84 L CB 0.394 42.331 42.059 -0.205 0.000 1.146 84 L HN -0.796 nan 8.230 nan 0.000 0.447 85 D N 1.958 122.415 120.400 0.094 0.000 2.256 85 D HA 0.246 4.909 4.640 0.039 0.000 0.240 85 D C 0.439 176.802 176.300 0.104 0.000 1.062 85 D CA -0.310 53.734 54.000 0.073 0.000 0.832 85 D CB 1.532 42.361 40.800 0.048 0.000 1.135 85 D HN 0.179 nan 8.370 nan 0.000 0.484 86 G N 2.642 111.468 108.800 0.043 0.000 2.631 86 G HA2 -0.215 3.717 3.960 -0.046 0.000 0.504 86 G HA3 -0.215 3.699 3.960 -0.076 0.000 0.504 86 G C -0.627 174.294 174.900 0.036 0.000 1.306 86 G CA -0.774 44.317 45.100 -0.014 0.000 0.897 86 G HN 0.110 nan 8.290 nan 0.000 0.520 87 T N 1.781 116.283 114.554 -0.086 0.000 2.794 87 T HA 0.260 4.626 4.350 0.028 0.000 0.280 87 T C -0.421 174.170 174.700 -0.183 0.000 0.987 87 T CA -0.066 61.995 62.100 -0.066 0.000 0.993 87 T CB 0.910 69.708 68.868 -0.117 0.000 0.939 87 T HN -0.268 nan 8.240 nan 0.000 0.449 88 Y N 5.227 125.422 120.300 -0.176 0.000 2.341 88 Y HA 0.388 4.798 4.550 -0.232 0.000 0.338 88 Y C 0.944 176.737 175.900 -0.179 0.000 0.965 88 Y CA -0.915 57.075 58.100 -0.184 0.000 1.108 88 Y CB 1.384 39.770 38.460 -0.124 0.000 1.180 88 Y HN 0.265 nan 8.280 nan 0.000 0.458 89 R N 3.776 124.093 120.500 -0.306 0.000 2.349 89 R HA 0.234 4.506 4.340 -0.114 0.000 0.299 89 R C 0.988 177.221 176.300 -0.112 0.000 1.027 89 R CA -0.774 55.149 56.100 -0.295 0.000 0.958 89 R CB 1.011 30.904 30.300 -0.678 0.000 1.047 89 R HN 0.256 nan 8.270 nan 0.000 0.468 90 L N 4.136 125.341 121.223 -0.030 0.000 2.462 90 L HA 0.032 4.057 4.340 -0.525 0.000 0.272 90 L C 0.591 177.421 176.870 -0.066 0.000 1.166 90 L CA -0.084 54.598 54.840 -0.264 0.000 0.880 90 L CB 0.313 42.075 42.059 -0.495 0.000 1.142 90 L HN 0.335 nan 8.230 nan 0.000 0.473 91 I N 3.771 124.364 120.570 0.038 0.000 3.718 91 I HA 0.143 4.458 4.170 0.243 0.000 0.297 91 I C -0.581 175.637 176.117 0.169 0.000 1.220 91 I CA 0.006 61.415 61.300 0.181 0.000 1.381 91 I CB 0.244 38.383 38.000 0.231 0.000 1.238 91 I HN 0.063 nan 8.210 nan 0.000 0.448 92 Q N -0.368 119.501 119.800 0.115 0.000 2.578 92 Q HA 0.355 4.893 4.340 0.330 0.000 0.284 92 Q C -0.377 175.724 176.000 0.169 0.000 0.960 92 Q CA -0.643 55.258 55.803 0.164 0.000 0.809 92 Q CB 0.432 29.201 28.738 0.052 0.000 1.462 92 Q HN -0.339 nan 8.270 nan 0.000 0.392 93 F N -0.013 120.024 119.950 0.145 0.000 2.593 93 F HA 0.794 5.256 4.527 -0.109 0.000 0.320 93 F C -0.903 174.868 175.800 -0.047 0.000 1.060 93 F CA -1.131 56.847 58.000 -0.037 0.000 0.940 93 F CB 1.450 40.394 39.000 -0.094 0.000 1.268 93 F HN 0.058 nan 8.300 nan 0.000 0.475 94 H N 0.620 119.729 119.070 0.066 0.000 2.948 94 H HA 0.374 4.779 4.556 -0.251 0.000 0.315 94 H C -0.798 174.323 175.328 -0.346 0.000 1.360 94 H CA -1.226 54.715 56.048 -0.178 0.000 1.125 94 H CB 0.976 30.648 29.762 -0.151 0.000 1.844 94 H HN 0.195 nan 8.280 nan 0.000 0.529 95 F N -0.008 119.876 119.950 -0.110 0.000 2.598 95 F HA 0.647 5.200 4.527 0.042 0.000 0.327 95 F C 1.141 176.953 175.800 0.020 0.000 1.057 95 F CA -1.243 56.789 58.000 0.054 0.000 0.957 95 F CB 1.651 40.769 39.000 0.198 0.000 1.278 95 F HN 0.021 nan 8.300 nan 0.000 0.484 96 H N 0.227 119.607 119.070 0.516 0.000 2.538 96 H HA 0.183 4.780 4.556 0.069 0.000 0.353 96 H C -0.521 175.141 175.328 0.556 0.000 1.109 96 H CA -1.050 55.199 56.048 0.335 0.000 1.192 96 H CB 1.072 30.987 29.762 0.254 0.000 1.555 96 H HN 0.267 nan 8.280 nan 0.000 0.518 97 W N 1.978 123.529 121.300 0.417 0.000 3.042 97 W HA 0.526 5.367 4.660 0.302 0.000 0.342 97 W C -0.145 176.596 176.519 0.369 0.000 1.240 97 W CA -0.966 56.593 57.345 0.356 0.000 1.166 97 W CB 0.491 30.181 29.460 0.384 0.000 1.469 97 W HN 0.267 nan 8.180 nan 0.000 0.579 98 G N -0.193 108.911 108.800 0.507 0.000 2.552 98 G HA2 -0.067 4.186 3.960 0.488 0.000 0.324 98 G HA3 -0.067 4.081 3.960 0.312 0.000 0.324 98 G C 0.599 175.734 174.900 0.391 0.000 1.217 98 G CA -0.718 44.627 45.100 0.409 0.000 0.989 98 G HN -0.049 nan 8.290 nan 0.000 0.490 99 S N -1.447 114.435 115.700 0.303 0.000 2.496 99 S HA 0.182 4.802 4.470 0.250 0.000 0.224 99 S C 0.531 175.238 174.600 0.178 0.000 0.996 99 S CA 0.012 58.350 58.200 0.230 0.000 0.927 99 S CB 0.151 63.463 63.200 0.188 0.000 0.774 99 S HN -0.058 nan 8.310 nan 0.000 0.524 100 L N 1.372 122.695 121.223 0.166 0.000 2.376 100 L HA 0.311 4.707 4.340 0.093 0.000 0.258 100 L C 0.677 177.601 176.870 0.090 0.000 1.013 100 L CA -0.913 53.992 54.840 0.108 0.000 0.822 100 L CB 1.331 43.443 42.059 0.089 0.000 1.388 100 L HN -0.794 nan 8.230 nan 0.000 0.413 101 D N 1.487 121.920 120.400 0.055 0.000 2.263 101 D HA -0.083 4.589 4.640 0.054 0.000 0.208 101 D C 2.357 178.665 176.300 0.013 0.000 0.971 101 D CA 0.799 54.821 54.000 0.037 0.000 0.867 101 D CB 0.156 40.967 40.800 0.018 0.000 0.929 101 D HN 0.226 nan 8.370 nan 0.000 0.492 102 G N 0.439 109.239 108.800 0.000 0.000 3.026 102 G HA2 -0.020 3.898 3.960 -0.069 0.000 0.208 102 G HA3 -0.020 3.917 3.960 -0.037 0.000 0.208 102 G C -0.126 174.725 174.900 -0.081 0.000 1.169 102 G CA -0.269 44.805 45.100 -0.044 0.000 0.788 102 G HN 0.325 nan 8.290 nan 0.000 0.533 103 Q N -1.275 118.486 119.800 -0.065 0.000 2.575 103 Q HA 0.090 4.246 4.340 -0.307 0.000 0.290 103 Q C 0.198 176.078 176.000 -0.201 0.000 0.963 103 Q CA -0.594 55.084 55.803 -0.208 0.000 0.783 103 Q CB 1.027 29.679 28.738 -0.143 0.000 1.467 103 Q HN -0.410 nan 8.270 nan 0.000 0.402 104 G N 1.150 109.585 108.800 -0.609 0.000 3.211 104 G HA2 -0.181 3.587 3.960 -0.320 0.000 0.202 104 G HA3 -0.181 3.816 3.960 0.062 0.000 0.202 104 G C -0.369 174.402 174.900 -0.214 0.000 1.035 104 G CA -0.453 44.455 45.100 -0.320 0.000 0.846 104 G HN 0.429 nan 8.290 nan 0.000 0.464 105 S N 2.134 117.754 115.700 -0.134 0.000 2.593 105 S HA 0.161 4.778 4.470 0.246 0.000 0.269 105 S C 1.402 175.989 174.600 -0.022 0.000 1.334 105 S CA -0.532 57.737 58.200 0.114 0.000 1.015 105 S CB 0.706 64.136 63.200 0.384 0.000 0.912 105 S HN -0.335 nan 8.310 nan 0.000 0.541 106 E N 1.379 121.664 120.200 0.142 0.000 2.065 106 E HA 0.063 4.482 4.350 0.115 0.000 0.191 106 E C 0.699 177.272 176.600 -0.045 0.000 0.960 106 E CA -0.154 56.275 56.400 0.048 0.000 0.824 106 E CB 0.388 30.069 29.700 -0.032 0.000 0.793 106 E HN 0.215 nan 8.360 nan 0.000 0.459 107 H N 0.383 119.547 119.070 0.158 0.000 2.771 107 H HA 0.092 4.671 4.556 0.038 0.000 0.364 107 H C 0.853 176.323 175.328 0.237 0.000 1.133 107 H CA -0.457 55.699 56.048 0.180 0.000 1.423 107 H CB 0.859 30.770 29.762 0.248 0.000 1.425 107 H HN -0.181 nan 8.280 nan 0.000 0.606 108 T N 1.874 116.538 114.554 0.183 0.000 2.906 108 T HA 0.348 4.683 4.350 -0.025 0.000 0.295 108 T C 0.157 174.818 174.700 -0.065 0.000 1.075 108 T CA -1.038 61.062 62.100 0.001 0.000 1.005 108 T CB 1.196 70.016 68.868 -0.079 0.000 1.136 108 T HN -0.030 nan 8.240 nan 0.000 0.498 109 V N 3.518 123.337 119.914 -0.159 0.000 2.407 109 V HA 0.203 4.173 4.120 -0.249 0.000 0.291 109 V C -0.205 175.798 176.094 -0.153 0.000 1.018 109 V CA -0.655 61.531 62.300 -0.190 0.000 0.842 109 V CB 0.861 32.595 31.823 -0.148 0.000 0.996 109 V HN 0.346 nan 8.190 nan 0.000 0.426 110 D N 7.255 127.569 120.400 -0.143 0.000 2.686 110 D HA -0.301 4.295 4.640 -0.074 0.000 0.235 110 D C 0.352 176.599 176.300 -0.089 0.000 1.160 110 D CA 0.408 54.356 54.000 -0.086 0.000 0.645 110 D CB -0.263 40.512 40.800 -0.042 0.000 1.039 110 D HN 0.477 nan 8.370 nan 0.000 0.423 111 K N -3.746 116.591 120.400 -0.104 0.000 3.529 111 K HA -0.371 3.889 4.320 -0.099 0.000 0.313 111 K C 0.681 177.197 176.600 -0.141 0.000 1.316 111 K CA 0.537 56.762 56.287 -0.103 0.000 0.988 111 K CB -1.196 31.258 32.500 -0.076 0.000 1.252 111 K HN 0.343 nan 8.250 nan 0.000 0.438 112 K N 2.941 123.231 120.400 -0.184 0.000 2.379 112 K HA 0.127 4.300 4.320 -0.246 0.000 0.284 112 K C -0.162 176.232 176.600 -0.343 0.000 1.044 112 K CA 0.110 56.229 56.287 -0.280 0.000 0.974 112 K CB 0.715 33.001 32.500 -0.357 0.000 0.962 112 K HN -0.079 nan 8.250 nan 0.000 0.474 113 K N 3.680 123.875 120.400 -0.341 0.000 2.143 113 K HA 0.195 4.370 4.320 -0.240 0.000 0.272 113 K C 0.979 177.328 176.600 -0.419 0.000 1.001 113 K CA -0.570 55.526 56.287 -0.317 0.000 0.915 113 K CB 0.763 33.087 32.500 -0.294 0.000 1.047 113 K HN 0.014 nan 8.250 nan 0.000 0.458 114 Y N 1.406 121.609 120.300 -0.161 0.000 2.519 114 Y HA 0.049 4.553 4.550 -0.076 0.000 0.324 114 Y C 2.178 178.071 175.900 -0.011 0.000 1.214 114 Y CA -0.594 57.468 58.100 -0.063 0.000 1.260 114 Y CB 0.813 39.288 38.460 0.024 0.000 1.311 114 Y HN -0.090 nan 8.280 nan 0.000 0.505 115 A N 0.222 123.177 122.820 0.225 0.000 2.014 115 A HA -0.067 4.312 4.320 0.098 0.000 0.218 115 A C 0.755 178.484 177.584 0.242 0.000 1.163 115 A CA 0.388 52.522 52.037 0.162 0.000 0.652 115 A CB -0.168 18.908 19.000 0.126 0.000 0.808 115 A HN 0.245 nan 8.150 nan 0.000 0.449 116 A N -1.488 121.525 122.820 0.323 0.000 2.586 116 A HA 0.428 5.014 4.320 0.444 0.000 0.290 116 A C -1.801 176.048 177.584 0.442 0.000 1.086 116 A CA -0.570 51.725 52.037 0.428 0.000 0.665 116 A CB 1.242 20.532 19.000 0.483 0.000 1.279 116 A HN -0.290 nan 8.150 nan 0.000 0.423 117 E N 0.489 120.963 120.200 0.457 0.000 2.290 117 E HA 0.343 4.852 4.350 0.265 0.000 0.274 117 E C -0.722 175.977 176.600 0.166 0.000 0.889 117 E CA 0.082 56.654 56.400 0.288 0.000 0.760 117 E CB 1.602 31.446 29.700 0.240 0.000 1.206 117 E HN 0.056 nan 8.360 nan 0.000 0.419 118 L N 6.107 127.355 121.223 0.041 0.000 2.276 118 L HA 0.435 4.430 4.340 -0.576 0.000 0.286 118 L C -0.651 176.147 176.870 -0.120 0.000 1.061 118 L CA -0.265 54.410 54.840 -0.276 0.000 0.807 118 L CB 0.412 42.300 42.059 -0.284 0.000 1.177 118 L HN 0.318 nan 8.230 nan 0.000 0.429 119 H N 5.745 124.657 119.070 -0.264 0.000 2.587 119 H HA 0.440 5.001 4.556 0.008 0.000 0.325 119 H C 0.668 175.860 175.328 -0.226 0.000 1.012 119 H CA -0.833 55.106 56.048 -0.181 0.000 1.213 119 H CB 1.001 30.642 29.762 -0.201 0.000 1.431 119 H HN 0.240 nan 8.280 nan 0.000 0.492 120 L N 5.575 126.824 121.223 0.042 0.000 2.255 120 L HA 0.209 4.569 4.340 0.034 0.000 0.289 120 L C 0.201 177.044 176.870 -0.044 0.000 1.046 120 L CA -0.526 54.320 54.840 0.010 0.000 0.816 120 L CB 0.110 42.214 42.059 0.074 0.000 1.197 120 L HN 0.341 nan 8.230 nan 0.000 0.427 121 V N 5.342 125.197 119.914 -0.097 0.000 2.394 121 V HA 0.227 4.385 4.120 0.064 0.000 0.282 121 V C 0.301 176.343 176.094 -0.086 0.000 1.031 121 V CA -0.190 62.118 62.300 0.014 0.000 0.881 121 V CB 0.275 32.197 31.823 0.164 0.000 0.982 121 V HN 0.096 nan 8.190 nan 0.000 0.451 122 H N 5.382 124.553 119.070 0.167 0.000 2.690 122 H HA 0.613 5.287 4.556 0.197 0.000 0.368 122 H C 0.510 176.083 175.328 0.409 0.000 1.150 122 H CA -1.403 54.773 56.048 0.215 0.000 1.174 122 H CB 1.572 31.405 29.762 0.119 0.000 1.684 122 H HN 0.069 nan 8.280 nan 0.000 0.538 123 W N 3.869 125.408 121.300 0.399 0.000 2.781 123 W HA 0.520 5.374 4.660 0.324 0.000 0.345 123 W C -0.101 176.436 176.519 0.031 0.000 1.085 123 W CA -1.773 55.744 57.345 0.286 0.000 1.198 123 W CB 1.069 30.705 29.460 0.294 0.000 1.423 123 W HN 0.181 nan 8.180 nan 0.000 0.532 124 N N 4.001 122.693 118.700 -0.014 0.000 2.420 124 N HA -0.022 3.955 4.740 -1.271 0.000 0.262 124 N C 0.726 176.124 175.510 -0.187 0.000 1.144 124 N CA -0.147 52.528 53.050 -0.624 0.000 0.952 124 N CB 0.606 38.724 38.487 -0.616 0.000 1.081 124 N HN 0.066 nan 8.380 nan 0.000 0.480 128 Y N 1.615 121.970 120.300 0.091 0.000 2.466 128 Y HA 0.374 4.946 4.550 0.037 0.000 0.272 128 Y C 1.822 177.786 175.900 0.106 0.000 1.169 128 Y CA 0.601 58.748 58.100 0.078 0.000 1.285 128 Y CB 0.998 39.484 38.460 0.042 0.000 1.078 128 Y HN 0.480 nan 8.280 nan 0.000 0.523 129 G N 1.512 110.514 108.800 0.338 0.000 2.498 129 G HA2 -0.284 3.838 3.960 0.270 0.000 0.229 129 G HA3 -0.284 3.764 3.960 0.146 0.000 0.229 129 G C -0.529 174.442 174.900 0.118 0.000 1.156 129 G CA -0.102 45.146 45.100 0.247 0.000 0.680 129 G HN -0.010 nan 8.290 nan 0.000 0.512 130 D N -1.456 118.826 120.400 -0.198 0.000 2.599 130 D HA 0.199 4.095 4.640 -1.240 0.000 0.252 130 D C 0.719 176.498 176.300 -0.868 0.000 1.232 130 D CA -0.974 52.605 54.000 -0.702 0.000 0.819 130 D CB 0.358 40.979 40.800 -0.298 0.000 1.401 130 D HN -0.545 nan 8.370 nan 0.000 0.429 131 F N 1.398 120.631 119.950 -1.195 0.000 2.171 131 F HA -0.160 3.842 4.527 -0.876 0.000 0.300 131 F C 1.321 176.907 175.800 -0.357 0.000 1.090 131 F CA 0.708 58.208 58.000 -0.832 0.000 1.293 131 F CB 0.164 38.750 39.000 -0.690 0.000 1.013 131 F HN -0.174 nan 8.300 nan 0.000 0.486 132 G N 1.003 109.673 108.800 -0.217 0.000 2.432 132 G HA2 -0.138 3.695 3.960 -0.211 0.000 0.219 132 G HA3 -0.138 3.767 3.960 -0.091 0.000 0.219 132 G C 1.283 176.041 174.900 -0.237 0.000 1.135 132 G CA -0.042 44.944 45.100 -0.191 0.000 0.767 132 G HN 0.303 nan 8.290 nan 0.000 0.550 133 K N 1.321 121.590 120.400 -0.218 0.000 2.076 133 K HA -0.016 4.200 4.320 -0.173 0.000 0.204 133 K C 2.370 178.798 176.600 -0.287 0.000 1.051 133 K CA -0.374 55.800 56.287 -0.189 0.000 0.949 133 K CB -0.409 32.043 32.500 -0.081 0.000 0.726 133 K HN 0.083 nan 8.250 nan 0.000 0.443 134 A N 1.665 124.329 122.820 -0.259 0.000 1.940 134 A HA -0.151 3.975 4.320 -0.323 0.000 0.219 134 A C 1.733 179.113 177.584 -0.341 0.000 1.176 134 A CA 1.221 53.121 52.037 -0.228 0.000 0.631 134 A CB -0.231 18.796 19.000 0.046 0.000 0.814 134 A HN 0.155 nan 8.150 nan 0.000 0.446 135 V N -3.407 116.240 119.914 -0.445 0.000 3.305 135 V HA -0.092 3.846 4.120 -0.303 0.000 0.269 135 V C 0.963 176.906 176.094 -0.250 0.000 1.157 135 V CA 0.397 62.478 62.300 -0.366 0.000 1.157 135 V CB -0.017 31.546 31.823 -0.434 0.000 0.772 135 V HN -0.121 nan 8.190 nan 0.000 0.498 136 Q N 1.634 121.274 119.800 -0.267 0.000 2.365 136 Q HA 0.170 4.416 4.340 -0.156 0.000 0.203 136 Q C 0.359 176.217 176.000 -0.237 0.000 0.929 136 Q CA -0.038 55.638 55.803 -0.211 0.000 0.948 136 Q CB 0.363 28.986 28.738 -0.191 0.000 1.043 136 Q HN 0.409 nan 8.270 nan 0.000 0.505 137 Q N 0.057 119.673 119.800 -0.307 0.000 2.342 137 Q HA 0.352 4.543 4.340 -0.248 0.000 0.267 137 Q C -1.622 174.298 176.000 -0.133 0.000 1.038 137 Q CA -2.638 52.977 55.803 -0.314 0.000 0.832 137 Q CB 1.318 29.605 28.738 -0.752 0.000 1.323 137 Q HN -0.261 nan 8.270 nan 0.000 0.448 138 P HA 0.028 4.618 4.420 -0.002 -0.171 0.222 138 P C -0.071 177.260 177.300 0.051 0.000 1.147 138 P CA 0.491 63.595 63.100 0.007 0.000 0.790 138 P CB 0.480 32.195 31.700 0.026 0.000 0.780 139 D N -1.862 118.601 120.400 0.105 0.000 2.670 139 D HA 0.165 4.899 4.640 0.156 0.000 0.255 139 D C 1.983 178.470 176.300 0.312 0.000 1.286 139 D CA -0.627 53.494 54.000 0.201 0.000 0.830 139 D CB -0.955 39.979 40.800 0.223 0.000 1.065 139 D HN -0.200 nan 8.370 nan 0.000 0.486 140 G N 0.629 109.539 108.800 0.184 0.000 2.408 140 G HA2 -0.039 4.151 3.960 0.383 0.000 0.215 140 G HA3 -0.039 3.925 3.960 0.006 0.000 0.215 140 G C 0.115 175.198 174.900 0.305 0.000 1.156 140 G CA -0.078 45.143 45.100 0.201 0.000 0.793 140 G HN -0.173 nan 8.290 nan 0.000 0.535 141 L N 0.363 121.737 121.223 0.251 0.000 2.341 141 L HA 0.598 5.209 4.340 0.451 0.000 0.267 141 L C -0.135 176.804 176.870 0.116 0.000 1.009 141 L CA -0.989 54.011 54.840 0.265 0.000 0.819 141 L CB 1.674 43.788 42.059 0.092 0.000 1.323 141 L HN -0.465 nan 8.230 nan 0.000 0.425 142 A N 3.028 125.856 122.820 0.014 0.000 2.343 142 A HA 0.620 4.689 4.320 -0.418 0.000 0.308 142 A C -0.253 177.196 177.584 -0.224 0.000 1.092 142 A CA -0.658 51.169 52.037 -0.350 0.000 0.751 142 A CB 0.816 19.335 19.000 -0.801 0.000 1.203 142 A HN 0.263 nan 8.150 nan 0.000 0.452 143 V N 3.034 122.656 119.914 -0.487 0.000 2.448 143 V HA 0.393 4.447 4.120 -0.109 0.000 0.295 143 V C 0.256 176.174 176.094 -0.293 0.000 1.025 143 V CA -1.037 60.989 62.300 -0.457 0.000 0.859 143 V CB 0.897 32.079 31.823 -1.068 0.000 0.988 143 V HN 0.234 nan 8.190 nan 0.000 0.431 144 L N 6.997 128.192 121.223 -0.047 0.000 2.278 144 L HA 0.639 4.957 4.340 -0.037 0.000 0.287 144 L C 1.231 178.170 176.870 0.115 0.000 1.072 144 L CA -0.941 53.906 54.840 0.012 0.000 0.819 144 L CB 0.180 42.267 42.059 0.046 0.000 1.176 144 L HN 0.243 nan 8.230 nan 0.000 0.435 145 G N 5.770 114.667 108.800 0.163 0.000 2.372 145 G HA2 0.478 4.686 3.960 0.412 0.000 0.323 145 G HA3 0.478 4.580 3.960 0.237 0.000 0.323 145 G C -0.567 174.295 174.900 -0.064 0.000 1.152 145 G CA -0.546 44.679 45.100 0.208 0.000 0.906 145 G HN 0.262 nan 8.290 nan 0.000 0.460 146 I N 2.650 123.161 120.570 -0.097 0.000 2.466 146 I HA 0.139 4.181 4.170 -0.214 0.000 0.289 146 I C -0.302 175.708 176.117 -0.178 0.000 1.026 146 I CA -0.300 60.907 61.300 -0.154 0.000 1.078 146 I CB 2.145 40.123 38.000 -0.037 0.000 1.249 146 I HN -0.053 nan 8.210 nan 0.000 0.429 147 F N 5.361 125.288 119.950 -0.038 0.000 2.429 147 F HA 0.233 4.739 4.527 -0.035 0.000 0.348 147 F C 1.149 176.887 175.800 -0.103 0.000 1.109 147 F CA -1.062 56.832 58.000 -0.178 0.000 1.232 147 F CB 0.313 38.844 39.000 -0.782 0.000 1.157 147 F HN 0.048 nan 8.300 nan 0.000 0.564 148 L N 3.691 125.054 121.223 0.233 0.000 2.296 148 L HA 0.438 4.873 4.340 0.158 0.000 0.286 148 L C 0.221 177.237 176.870 0.243 0.000 1.023 148 L CA -1.264 53.700 54.840 0.206 0.000 0.812 148 L CB 0.258 42.457 42.059 0.233 0.000 1.223 148 L HN 0.069 nan 8.230 nan 0.000 0.421 149 K N 3.129 123.650 120.400 0.201 0.000 2.267 149 K HA 0.307 4.791 4.320 0.273 0.000 0.246 149 K C -0.189 176.476 176.600 0.108 0.000 0.954 149 K CA -0.814 55.607 56.287 0.223 0.000 0.824 149 K CB 1.019 33.676 32.500 0.262 0.000 1.167 149 K HN 0.113 nan 8.250 nan 0.000 0.431 150 V N 2.801 122.759 119.914 0.074 0.000 2.498 150 V HA 0.386 4.511 4.120 0.008 0.000 0.279 150 V C 1.275 177.383 176.094 0.023 0.000 1.048 150 V CA -0.620 61.695 62.300 0.025 0.000 0.967 150 V CB 0.234 32.060 31.823 0.004 0.000 0.988 150 V HN 0.455 nan 8.190 nan 0.000 0.473 151 G N 5.034 113.841 108.800 0.012 0.000 3.074 151 G HA2 -0.064 3.902 3.960 0.009 0.000 0.127 151 G HA3 -0.064 3.909 3.960 0.022 0.000 0.127 151 G C -0.231 174.671 174.900 0.004 0.000 1.216 151 G CA -0.151 44.957 45.100 0.012 0.000 1.390 151 G HN 0.101 nan 8.290 nan 0.000 0.676 152 S N 1.300 117.006 115.700 0.010 0.000 2.585 152 S HA 0.188 4.660 4.470 0.003 0.000 0.273 152 S C 1.076 175.679 174.600 0.005 0.000 1.339 152 S CA -0.695 57.510 58.200 0.007 0.000 1.028 152 S CB 0.837 64.044 63.200 0.012 0.000 0.906 152 S HN -0.085 nan 8.310 nan 0.000 0.528 153 A N 2.528 125.349 122.820 0.001 0.000 2.425 153 A HA 0.154 4.466 4.320 -0.013 0.000 0.242 153 A C 0.851 178.446 177.584 0.018 0.000 1.077 153 A CA -0.533 51.504 52.037 0.001 0.000 0.781 153 A CB 0.381 19.381 19.000 0.001 0.000 1.020 153 A HN 0.253 nan 8.150 nan 0.000 0.494 154 K N 2.661 123.077 120.400 0.027 0.000 2.334 154 K HA 0.293 4.643 4.320 0.049 0.000 0.265 154 K C -2.039 174.604 176.600 0.072 0.000 1.039 154 K CA -2.127 54.193 56.287 0.055 0.000 0.920 154 K CB 0.887 33.433 32.500 0.076 0.000 1.160 154 K HN 0.103 nan 8.250 nan 0.000 0.451 155 P HA -0.117 4.340 4.420 0.061 0.000 0.216 155 P C 0.825 178.189 177.300 0.107 0.000 1.153 155 P CA 1.225 64.366 63.100 0.068 0.000 0.858 155 P CB 0.244 31.973 31.700 0.048 0.000 0.789 156 G N -1.058 107.813 108.800 0.118 0.000 2.776 156 G HA2 -0.108 3.936 3.960 0.141 0.000 0.209 156 G HA3 -0.108 3.924 3.960 0.120 0.000 0.209 156 G C 1.033 176.127 174.900 0.324 0.000 1.145 156 G CA -0.184 45.014 45.100 0.164 0.000 0.791 156 G HN -0.086 nan 8.290 nan 0.000 0.530 157 L N 0.064 121.449 121.223 0.272 0.000 2.513 157 L HA 0.348 4.971 4.340 0.471 0.000 0.222 157 L C 1.533 178.560 176.870 0.262 0.000 1.096 157 L CA 0.026 55.060 54.840 0.324 0.000 0.857 157 L CB -0.019 42.177 42.059 0.227 0.000 1.026 157 L HN -0.204 nan 8.230 nan 0.000 0.469 158 Q N 0.287 120.208 119.800 0.201 0.000 2.124 158 Q HA -0.202 4.195 4.340 0.096 0.000 0.202 158 Q C 1.992 178.092 176.000 0.166 0.000 0.977 158 Q CA 1.783 57.669 55.803 0.138 0.000 0.850 158 Q CB -0.060 28.737 28.738 0.098 0.000 0.901 158 Q HN 0.461 nan 8.270 nan 0.000 0.429 159 K N -1.114 119.448 120.400 0.269 0.000 2.147 159 K HA -0.181 4.272 4.320 0.222 0.000 0.205 159 K C 2.043 178.830 176.600 0.312 0.000 1.049 159 K CA 0.714 57.189 56.287 0.313 0.000 0.936 159 K CB -0.092 32.675 32.500 0.443 0.000 0.722 159 K HN 0.314 nan 8.250 nan 0.000 0.446 160 V N 1.119 121.164 119.914 0.219 0.000 2.323 160 V HA -0.265 3.665 4.120 -0.317 0.000 0.244 160 V C 1.990 177.980 176.094 -0.173 0.000 1.041 160 V CA 1.485 63.730 62.300 -0.092 0.000 1.025 160 V CB -0.110 31.683 31.823 -0.049 0.000 0.656 160 V HN 0.058 nan 8.190 nan 0.000 0.451 161 V N 1.577 121.468 119.914 -0.039 0.000 2.392 161 V HA -0.425 3.622 4.120 -0.122 0.000 0.249 161 V C 1.480 177.519 176.094 -0.093 0.000 1.059 161 V CA 1.052 63.312 62.300 -0.066 0.000 1.051 161 V CB -0.071 31.753 31.823 0.000 0.000 0.658 161 V HN 0.258 nan 8.190 nan 0.000 0.455 162 D N -0.357 120.025 120.400 -0.031 0.000 2.269 162 D HA -0.151 4.467 4.640 -0.036 0.000 0.208 162 D C 1.746 178.013 176.300 -0.055 0.000 0.963 162 D CA 0.851 54.837 54.000 -0.024 0.000 0.864 162 D CB 0.184 41.000 40.800 0.026 0.000 0.936 162 D HN 0.362 nan 8.370 nan 0.000 0.505 163 V N 0.852 120.709 119.914 -0.096 0.000 3.541 163 V HA -0.016 4.063 4.120 -0.068 0.000 0.267 163 V C 1.701 177.653 176.094 -0.237 0.000 1.213 163 V CA 0.794 63.014 62.300 -0.133 0.000 1.149 163 V CB 0.093 31.847 31.823 -0.115 0.000 0.822 163 V HN -0.042 nan 8.190 nan 0.000 0.462 164 L N 0.323 121.363 121.223 -0.305 0.000 2.201 164 L HA -0.202 3.855 4.340 -0.471 0.000 0.212 164 L C 1.222 177.955 176.870 -0.228 0.000 1.105 164 L CA 0.345 54.960 54.840 -0.375 0.000 0.775 164 L CB -0.479 41.312 42.059 -0.446 0.000 0.913 164 L HN -0.250 nan 8.230 nan 0.000 0.440 165 D N -0.015 120.291 120.400 -0.157 0.000 2.218 165 D HA -0.179 4.403 4.640 -0.097 0.000 0.204 165 D C 1.931 178.174 176.300 -0.093 0.000 0.976 165 D CA 0.967 54.904 54.000 -0.104 0.000 0.853 165 D CB 0.351 41.107 40.800 -0.073 0.000 0.939 165 D HN 0.303 nan 8.370 nan 0.000 0.481 166 S N 0.196 115.831 115.700 -0.108 0.000 2.558 166 S HA -0.002 4.429 4.470 -0.064 0.000 0.217 166 S C 1.384 175.927 174.600 -0.095 0.000 0.975 166 S CA -0.280 57.870 58.200 -0.085 0.000 0.912 166 S CB -0.409 62.749 63.200 -0.071 0.000 0.776 166 S HN 0.403 nan 8.310 nan 0.000 0.526 167 I N -1.253 119.239 120.570 -0.129 0.000 3.176 167 I HA 0.288 4.406 4.170 -0.087 0.000 0.339 167 I C 0.302 176.359 176.117 -0.100 0.000 1.505 167 I CA -0.491 60.738 61.300 -0.118 0.000 0.969 167 I CB -0.094 37.811 38.000 -0.158 0.000 1.636 167 I HN -0.655 nan 8.210 nan 0.000 0.523 168 K N 2.035 122.388 120.400 -0.079 0.000 2.097 168 K HA -0.127 4.147 4.320 -0.076 0.000 0.206 168 K C 0.355 176.938 176.600 -0.028 0.000 1.049 168 K CA 1.132 57.384 56.287 -0.059 0.000 0.933 168 K CB 0.445 32.918 32.500 -0.046 0.000 0.717 168 K HN 0.154 nan 8.250 nan 0.000 0.442 169 T N -0.950 113.592 114.554 -0.020 0.000 2.942 169 T HA 0.157 4.516 4.350 0.015 0.000 0.289 169 T C -0.130 174.572 174.700 0.003 0.000 1.044 169 T CA -1.009 61.093 62.100 0.002 0.000 1.023 169 T CB 1.148 70.018 68.868 0.004 0.000 1.123 169 T HN -0.686 nan 8.240 nan 0.000 0.512 170 K N 2.292 122.705 120.400 0.021 0.000 2.484 170 K HA -0.349 3.980 4.320 0.015 0.000 0.280 170 K C 2.423 179.021 176.600 -0.004 0.000 1.013 170 K CA 0.075 56.371 56.287 0.016 0.000 1.029 170 K CB 0.186 32.705 32.500 0.033 0.000 0.902 170 K HN 0.040 nan 8.250 nan 0.000 0.481 171 G N 4.309 113.099 108.800 -0.016 0.000 2.217 171 G HA2 -0.172 3.774 3.960 -0.024 0.000 0.246 171 G HA3 -0.172 3.778 3.960 -0.017 0.000 0.246 171 G C -0.293 174.590 174.900 -0.027 0.000 0.990 171 G CA -0.247 44.840 45.100 -0.021 0.000 0.627 171 G HN 0.571 nan 8.290 nan 0.000 0.522 172 K N 2.058 122.440 120.400 -0.030 0.000 2.270 172 K HA 0.176 4.475 4.320 -0.034 0.000 0.276 172 K C 0.645 177.214 176.600 -0.052 0.000 1.023 172 K CA -0.085 56.178 56.287 -0.039 0.000 0.955 172 K CB 0.825 33.299 32.500 -0.044 0.000 0.975 172 K HN 0.191 nan 8.250 nan 0.000 0.471 173 S N 1.963 117.632 115.700 -0.052 0.000 2.627 173 S HA 0.483 4.904 4.470 -0.082 0.000 0.283 173 S C 0.070 174.635 174.600 -0.058 0.000 1.127 173 S CA -1.074 57.088 58.200 -0.063 0.000 0.863 173 S CB 1.393 64.561 63.200 -0.053 0.000 1.121 173 S HN -0.088 nan 8.310 nan 0.000 0.479 174 A N 1.363 124.145 122.820 -0.062 0.000 2.515 174 A HA 0.426 4.731 4.320 -0.024 0.000 0.298 174 A C -1.111 176.476 177.584 0.006 0.000 1.059 174 A CA -0.528 51.490 52.037 -0.032 0.000 0.698 174 A CB 1.057 20.032 19.000 -0.043 0.000 1.289 174 A HN 0.188 nan 8.150 nan 0.000 0.404 175 D N 1.284 121.699 120.400 0.026 0.000 2.455 175 D HA 0.068 4.725 4.640 0.029 0.000 0.241 175 D C 0.223 176.606 176.300 0.138 0.000 1.138 175 D CA 0.810 54.837 54.000 0.045 0.000 0.877 175 D CB 0.497 41.308 40.800 0.018 0.000 1.187 175 D HN -0.050 nan 8.370 nan 0.000 0.451 176 F N 4.084 123.978 119.950 -0.093 0.000 2.872 176 F HA 0.030 4.517 4.527 -0.066 0.000 0.363 176 F C -0.922 174.833 175.800 -0.076 0.000 1.357 176 F CA -0.930 57.012 58.000 -0.097 0.000 1.174 176 F CB 0.632 39.534 39.000 -0.162 0.000 1.860 176 F HN -0.131 nan 8.300 nan 0.000 0.615 177 T N 0.771 115.191 114.554 -0.223 0.000 2.927 177 T HA 0.279 4.548 4.350 -0.135 0.000 0.281 177 T C 0.650 175.222 174.700 -0.214 0.000 0.998 177 T CA -0.972 61.026 62.100 -0.170 0.000 1.019 177 T CB 0.610 69.425 68.868 -0.088 0.000 1.061 177 T HN -0.304 nan 8.240 nan 0.000 0.518 178 N N -1.157 117.481 118.700 -0.103 0.000 2.747 178 N HA -0.279 4.449 4.740 -0.019 0.000 0.249 178 N C -0.731 174.747 175.510 -0.053 0.000 1.107 178 N CA 0.368 53.381 53.050 -0.062 0.000 0.707 178 N CB -1.059 37.388 38.487 -0.068 0.000 1.054 178 N HN 0.023 nan 8.380 nan 0.000 0.555 179 F N 2.508 122.344 119.950 -0.189 0.000 2.420 179 F HA -0.013 4.464 4.527 -0.084 0.000 0.352 179 F C -0.840 175.051 175.800 0.152 0.000 1.108 179 F CA -0.590 57.373 58.000 -0.063 0.000 1.162 179 F CB 0.762 39.737 39.000 -0.041 0.000 1.118 179 F HN -0.545 nan 8.300 nan 0.000 0.510 180 D N 7.796 127.789 120.400 -0.679 0.000 2.412 180 D HA 0.305 4.894 4.640 -0.086 0.000 0.224 180 D C -1.504 174.506 176.300 -0.482 0.000 1.093 180 D CA -3.195 50.584 54.000 -0.369 0.000 0.850 180 D CB 1.294 41.946 40.800 -0.247 0.000 1.046 180 D HN 0.163 nan 8.370 nan 0.000 0.507 181 P HA 0.150 4.663 4.420 0.155 0.000 0.237 181 P C 1.186 178.518 177.300 0.052 0.000 1.178 181 P CA 0.399 63.530 63.100 0.051 0.000 0.766 181 P CB 0.306 32.019 31.700 0.022 0.000 0.876 182 R N -0.093 120.438 120.500 0.053 0.000 2.193 182 R HA -0.015 4.406 4.340 0.135 0.000 0.229 182 R C 2.423 178.731 176.300 0.012 0.000 1.110 182 R CA 1.308 57.449 56.100 0.069 0.000 0.988 182 R CB -1.029 29.296 30.300 0.041 0.000 0.871 182 R HN 0.232 nan 8.270 nan 0.000 0.458 183 G N 0.221 108.997 108.800 -0.041 0.000 2.776 183 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.209 183 G HA3 -0.136 3.799 3.960 -0.041 0.000 0.209 183 G C 1.168 176.100 174.900 0.054 0.000 1.145 183 G CA -0.003 45.090 45.100 -0.011 0.000 0.791 183 G HN 0.103 nan 8.290 nan 0.000 0.530 184 L N 0.400 121.662 121.223 0.065 0.000 2.640 184 L HA 0.240 4.653 4.340 0.122 0.000 0.230 184 L C 0.429 177.328 176.870 0.048 0.000 1.123 184 L CA -0.273 54.616 54.840 0.081 0.000 0.900 184 L CB 0.257 42.338 42.059 0.038 0.000 1.146 184 L HN -0.091 nan 8.230 nan 0.000 0.484 185 L N 0.825 122.069 121.223 0.034 0.000 2.375 185 L HA 0.271 4.618 4.340 0.012 0.000 0.271 185 L C -1.730 175.145 176.870 0.008 0.000 1.107 185 L CA -2.135 52.714 54.840 0.014 0.000 0.806 185 L CB -0.110 41.948 42.059 -0.002 0.000 1.146 185 L HN -0.629 nan 8.230 nan 0.000 0.447 186 P HA 0.119 4.543 4.420 0.005 0.000 0.275 186 P C 0.056 177.344 177.300 -0.021 0.000 1.266 186 P CA -0.749 62.347 63.100 -0.006 0.000 0.793 186 P CB 0.624 32.316 31.700 -0.013 0.000 1.074 187 E N -0.349 119.836 120.200 -0.025 0.000 2.072 187 E HA -0.175 4.159 4.350 -0.027 0.000 0.191 187 E C -0.039 176.533 176.600 -0.046 0.000 0.985 187 E CA 0.799 57.180 56.400 -0.032 0.000 0.801 187 E CB 0.131 29.813 29.700 -0.030 0.000 0.750 187 E HN 0.110 nan 8.360 nan 0.000 0.452 188 S N -1.768 113.895 115.700 -0.062 0.000 2.578 188 S HA 0.141 4.568 4.470 -0.072 0.000 0.283 188 S C 0.305 174.859 174.600 -0.078 0.000 1.195 188 S CA -0.362 57.788 58.200 -0.082 0.000 1.050 188 S CB 0.467 63.592 63.200 -0.125 0.000 1.012 188 S HN -0.106 nan 8.310 nan 0.000 0.511 189 L N 3.405 124.591 121.223 -0.061 0.000 2.872 189 L HA 0.189 4.510 4.340 -0.032 0.000 0.245 189 L C -0.614 176.281 176.870 0.041 0.000 1.211 189 L CA -0.584 54.243 54.840 -0.021 0.000 1.013 189 L CB -0.363 41.685 42.059 -0.018 0.000 1.326 189 L HN 0.043 nan 8.230 nan 0.000 0.525 190 D N 1.290 121.636 120.400 -0.090 0.000 2.423 190 D HA 0.071 4.660 4.640 -0.086 0.000 0.238 190 D C 0.894 177.109 176.300 -0.141 0.000 1.142 190 D CA 0.047 53.941 54.000 -0.178 0.000 0.884 190 D CB 0.461 40.940 40.800 -0.536 0.000 1.199 190 D HN -0.140 nan 8.370 nan 0.000 0.438 191 Y N 1.080 121.309 120.300 -0.118 0.000 2.638 191 Y HA 0.338 4.760 4.550 -0.213 0.000 0.335 191 Y C -0.868 175.015 175.900 -0.028 0.000 1.155 191 Y CA -1.229 56.809 58.100 -0.103 0.000 1.046 191 Y CB 0.948 39.404 38.460 -0.007 0.000 1.303 191 Y HN -0.056 nan 8.280 nan 0.000 0.460 192 W N 1.643 123.202 121.300 0.430 0.000 2.578 192 W HA 0.585 5.381 4.660 0.226 0.000 0.346 192 W C 0.752 177.530 176.519 0.432 0.000 1.075 192 W CA -1.440 56.109 57.345 0.339 0.000 1.233 192 W CB 1.844 31.469 29.460 0.274 0.000 1.358 192 W HN 0.163 nan 8.180 nan 0.000 0.574 193 T N 2.197 117.115 114.554 0.606 0.000 2.916 193 T HA 0.480 5.089 4.350 0.432 0.000 0.305 193 T C -1.122 173.852 174.700 0.457 0.000 1.119 193 T CA -0.497 61.879 62.100 0.460 0.000 1.008 193 T CB 0.770 69.860 68.868 0.370 0.000 1.129 193 T HN 0.002 nan 8.240 nan 0.000 0.480 194 Y N 1.745 122.191 120.300 0.243 0.000 2.624 194 Y HA 0.503 5.150 4.550 0.163 0.000 0.334 194 Y C -2.886 173.153 175.900 0.231 0.000 1.155 194 Y CA -2.338 55.881 58.100 0.198 0.000 1.046 194 Y CB 0.530 39.088 38.460 0.163 0.000 1.316 194 Y HN -0.063 nan 8.280 nan 0.000 0.457 195 P HA 0.276 4.803 4.420 -0.017 -0.116 0.286 195 P C 0.083 177.461 177.300 0.129 0.000 1.269 195 P CA -0.644 62.494 63.100 0.063 0.000 0.787 195 P CB 0.602 32.373 31.700 0.119 0.000 0.920 196 G N 2.178 111.055 108.800 0.128 0.000 2.896 196 G HA2 0.197 4.352 3.960 0.325 0.000 0.247 196 G HA3 0.197 4.411 3.960 0.423 0.000 0.247 196 G C -1.080 173.997 174.900 0.295 0.000 1.187 196 G CA 0.218 45.508 45.100 0.316 0.000 0.837 196 G HN -0.007 nan 8.290 nan 0.000 0.559 197 S N -0.927 115.030 115.700 0.428 0.000 2.661 197 S HA 0.357 4.933 4.470 0.177 0.000 0.285 197 S C 0.236 175.062 174.600 0.377 0.000 1.138 197 S CA -0.685 57.686 58.200 0.286 0.000 0.855 197 S CB 1.292 64.607 63.200 0.192 0.000 1.136 197 S HN -0.115 nan 8.310 nan 0.000 0.484 198 L N 1.097 122.441 121.223 0.202 0.000 2.506 198 L HA 0.198 4.714 4.340 0.292 0.000 0.281 198 L C 2.445 179.452 176.870 0.228 0.000 1.228 198 L CA -0.194 54.774 54.840 0.213 0.000 0.850 198 L CB 0.670 42.773 42.059 0.074 0.000 1.110 198 L HN 0.159 nan 8.230 nan 0.000 0.496 199 T N -1.547 113.188 114.554 0.301 0.000 3.069 199 T HA 0.172 4.650 4.350 0.214 0.000 0.252 199 T C 0.283 175.095 174.700 0.187 0.000 1.053 199 T CA -0.324 61.932 62.100 0.260 0.000 0.964 199 T CB -0.052 68.984 68.868 0.281 0.000 1.005 199 T HN 0.157 nan 8.240 nan 0.000 0.532 200 T N 1.898 116.422 114.554 -0.051 0.000 2.924 200 T HA 0.403 4.251 4.350 -0.836 0.000 0.291 200 T C -3.179 170.948 174.700 -0.954 0.000 1.045 200 T CA -3.180 58.557 62.100 -0.605 0.000 1.015 200 T CB 1.165 69.766 68.868 -0.444 0.000 1.103 200 T HN -0.742 nan 8.240 nan 0.000 0.496 201 P HA 0.101 3.616 4.420 -1.589 -0.048 0.263 201 P C -1.646 175.056 177.300 -0.997 0.000 1.175 201 P CA -0.365 61.650 63.100 -1.809 0.000 0.761 201 P CB -0.059 29.841 31.700 -3.001 0.000 0.794 202 P HA 0.057 3.777 4.420 -1.167 0.000 0.255 202 P C -0.115 176.949 177.300 -0.394 0.000 1.301 202 P CA 0.357 63.090 63.100 -0.612 0.000 0.817 202 P CB 0.191 31.791 31.700 -0.166 0.000 1.259 203 L N -3.947 117.065 121.223 -0.351 0.000 4.040 203 L HA -0.315 3.958 4.340 -0.112 0.000 0.410 203 L C -0.673 176.169 176.870 -0.047 0.000 1.187 203 L CA -0.315 54.428 54.840 -0.163 0.000 0.956 203 L CB -2.635 39.336 42.059 -0.147 0.000 2.022 203 L HN -0.436 nan 8.230 nan 0.000 0.897 204 L N 1.454 122.645 121.223 -0.052 0.000 2.485 204 L HA 0.025 4.358 4.340 -0.011 0.000 0.275 204 L C 0.908 177.785 176.870 0.012 0.000 1.207 204 L CA -0.191 54.636 54.840 -0.023 0.000 0.855 204 L CB 0.210 42.237 42.059 -0.054 0.000 1.114 204 L HN -0.439 nan 8.230 nan 0.000 0.485 205 E N 2.783 122.995 120.200 0.020 0.000 2.122 205 E HA 0.259 4.657 4.350 0.081 0.000 0.288 205 E C 0.508 177.122 176.600 0.023 0.000 1.260 205 E CA -0.281 56.148 56.400 0.048 0.000 1.344 205 E CB -0.673 29.061 29.700 0.057 0.000 1.337 205 E HN 0.374 nan 8.360 nan 0.000 0.484 206 C N 0.634 119.937 119.300 0.005 0.000 3.386 206 C HA 0.525 4.974 4.460 -0.017 0.000 0.279 206 C C -0.302 174.673 174.990 -0.025 0.000 1.508 206 C CA -1.881 57.123 59.018 -0.023 0.000 1.801 206 C CB -0.933 26.763 27.740 -0.073 0.000 2.798 206 C HN 0.085 nan 8.230 nan 0.000 0.605 207 V N 3.406 123.295 119.914 -0.042 0.000 2.495 207 V HA 0.329 4.342 4.120 -0.178 0.000 0.298 207 V C -0.180 175.792 176.094 -0.203 0.000 1.031 207 V CA -0.683 61.506 62.300 -0.185 0.000 0.871 207 V CB 1.024 32.623 31.823 -0.374 0.000 0.988 207 V HN -0.408 nan 8.190 nan 0.000 0.432 208 T N 7.939 122.342 114.554 -0.252 0.000 2.727 208 T HA 0.239 4.491 4.350 -0.164 0.000 0.298 208 T C 0.921 175.385 174.700 -0.393 0.000 0.942 208 T CA -0.250 61.703 62.100 -0.245 0.000 0.997 208 T CB 0.284 69.029 68.868 -0.206 0.000 0.917 208 T HN 0.017 nan 8.240 nan 0.000 0.487 209 W N 6.579 127.667 121.300 -0.355 0.000 2.315 209 W HA 0.316 4.831 4.660 -0.242 0.000 0.316 209 W C 0.865 177.262 176.519 -0.204 0.000 1.211 209 W CA -0.669 56.476 57.345 -0.334 0.000 1.201 209 W CB 0.706 29.811 29.460 -0.590 0.000 1.184 209 W HN 0.232 nan 8.180 nan 0.000 0.544 210 I N 5.364 125.980 120.570 0.077 0.000 2.448 210 I HA 0.262 4.509 4.170 0.129 0.000 0.281 210 I C -0.505 175.691 176.117 0.132 0.000 1.027 210 I CA -0.500 60.815 61.300 0.025 0.000 1.111 210 I CB 0.847 38.687 38.000 -0.267 0.000 1.236 210 I HN 0.189 nan 8.210 nan 0.000 0.452 211 V N 7.593 127.667 119.914 0.267 0.000 2.347 211 V HA 0.366 4.535 4.120 0.082 0.000 0.280 211 V C 0.609 176.878 176.094 0.292 0.000 1.021 211 V CA -0.745 61.684 62.300 0.215 0.000 0.847 211 V CB 0.143 32.074 31.823 0.180 0.000 0.990 211 V HN 0.344 nan 8.190 nan 0.000 0.444 212 L N 6.353 127.644 121.223 0.114 0.000 2.380 212 L HA 0.318 4.698 4.340 0.067 0.000 0.273 212 L C 1.966 178.900 176.870 0.105 0.000 1.138 212 L CA -0.626 54.253 54.840 0.065 0.000 0.832 212 L CB 0.105 42.165 42.059 0.000 0.000 1.124 212 L HN 0.040 nan 8.230 nan 0.000 0.454 213 K N 3.368 123.672 120.400 -0.160 0.000 2.057 213 K HA -0.028 4.288 4.320 -0.006 0.000 0.206 213 K C 0.653 177.255 176.600 0.002 0.000 1.050 213 K CA 0.869 57.003 56.287 -0.256 0.000 0.935 213 K CB 0.363 32.328 32.500 -0.892 0.000 0.715 213 K HN 0.282 nan 8.250 nan 0.000 0.439 214 E N 1.843 122.002 120.200 -0.068 0.000 2.194 214 E HA 0.204 4.545 4.350 -0.015 0.000 0.284 214 E C -1.939 174.678 176.600 0.029 0.000 1.035 214 E CA -2.915 53.470 56.400 -0.024 0.000 0.836 214 E CB 0.824 30.484 29.700 -0.066 0.000 1.070 214 E HN -0.056 nan 8.360 nan 0.000 0.401 215 P HA 0.136 4.678 4.420 0.037 -0.100 0.276 215 P C -0.028 177.295 177.300 0.038 0.000 1.252 215 P CA -0.444 62.668 63.100 0.019 0.000 0.802 215 P CB 0.381 32.045 31.700 -0.060 0.000 1.035 216 I N -3.145 117.459 120.570 0.056 0.000 2.676 216 I HA 0.474 4.674 4.170 0.050 0.000 0.309 216 I C 0.064 176.226 176.117 0.076 0.000 0.990 216 I CA -0.473 60.866 61.300 0.064 0.000 1.168 216 I CB 0.556 38.604 38.000 0.080 0.000 1.343 216 I HN -0.259 nan 8.210 nan 0.000 0.482 217 S N 3.929 119.666 115.700 0.063 0.000 2.489 217 S HA 0.598 5.109 4.470 0.068 0.000 0.291 217 S C 0.565 175.189 174.600 0.040 0.000 1.151 217 S CA -1.176 57.057 58.200 0.056 0.000 1.082 217 S CB 0.161 63.386 63.200 0.043 0.000 1.019 217 S HN -0.001 nan 8.310 nan 0.000 0.492 218 V N 1.083 121.007 119.914 0.018 0.000 3.074 218 V HA 0.678 4.793 4.120 -0.009 0.000 0.314 218 V C 0.233 176.299 176.094 -0.047 0.000 1.117 218 V CA -1.098 61.187 62.300 -0.026 0.000 1.014 218 V CB 1.769 33.543 31.823 -0.082 0.000 1.057 218 V HN 0.023 nan 8.190 nan 0.000 0.438 219 S N 1.836 117.497 115.700 -0.066 0.000 2.652 219 S HA 0.317 4.764 4.470 -0.038 0.000 0.270 219 S C 1.792 176.338 174.600 -0.091 0.000 1.243 219 S CA -1.021 57.143 58.200 -0.059 0.000 0.999 219 S CB 0.505 63.678 63.200 -0.045 0.000 0.973 219 S HN 0.241 nan 8.310 nan 0.000 0.544 220 S N 1.028 116.688 115.700 -0.066 0.000 2.383 220 S HA -0.258 4.161 4.470 -0.085 0.000 0.229 220 S C 1.585 176.128 174.600 -0.095 0.000 1.030 220 S CA 0.749 58.905 58.200 -0.073 0.000 1.002 220 S CB -0.529 62.646 63.200 -0.042 0.000 0.829 220 S HN 0.414 nan 8.310 nan 0.000 0.467 221 E N 1.524 121.675 120.200 -0.081 0.000 2.106 221 E HA -0.053 4.254 4.350 -0.073 0.000 0.192 221 E C 2.407 178.931 176.600 -0.127 0.000 0.984 221 E CA 1.290 57.640 56.400 -0.083 0.000 0.806 221 E CB -0.357 29.309 29.700 -0.056 0.000 0.750 221 E HN 0.704 nan 8.360 nan 0.000 0.458 222 Q N -0.371 119.334 119.800 -0.159 0.000 2.050 222 Q HA -0.124 4.114 4.340 -0.170 0.000 0.202 222 Q C 2.019 177.748 176.000 -0.451 0.000 0.980 222 Q CA 0.479 56.138 55.803 -0.240 0.000 0.840 222 Q CB 0.166 28.770 28.738 -0.222 0.000 0.898 222 Q HN 0.040 nan 8.270 nan 0.000 0.424 223 V N 0.991 120.611 119.914 -0.490 0.000 2.667 223 V HA -0.130 3.125 4.120 -1.441 0.000 0.252 223 V C 1.669 177.521 176.094 -0.404 0.000 1.065 223 V CA 0.347 62.213 62.300 -0.722 0.000 1.083 223 V CB 0.275 31.810 31.823 -0.480 0.000 0.692 223 V HN 0.043 nan 8.190 nan 0.000 0.468 224 L N 1.254 122.347 121.223 -0.217 0.000 2.079 224 L HA -0.311 3.988 4.340 -0.067 0.000 0.210 224 L C 2.175 178.993 176.870 -0.087 0.000 1.081 224 L CA 1.217 55.993 54.840 -0.107 0.000 0.752 224 L CB -0.265 41.752 42.059 -0.070 0.000 0.896 224 L HN 0.103 nan 8.230 nan 0.000 0.433 225 K N -1.172 119.162 120.400 -0.111 0.000 2.148 225 K HA -0.175 4.115 4.320 -0.051 0.000 0.204 225 K C 1.554 178.145 176.600 -0.015 0.000 1.050 225 K CA 1.044 57.295 56.287 -0.059 0.000 0.942 225 K CB 0.047 32.509 32.500 -0.064 0.000 0.724 225 K HN -0.197 nan 8.250 nan 0.000 0.446 226 F N 0.789 120.498 119.950 -0.402 0.000 2.161 226 F HA -0.158 4.007 4.527 -0.603 0.000 0.300 226 F C 1.717 177.311 175.800 -0.345 0.000 1.089 226 F CA -0.569 57.038 58.000 -0.656 0.000 1.282 226 F CB -0.624 37.548 39.000 -1.381 0.000 1.010 226 F HN -0.106 nan 8.300 nan 0.000 0.485 227 R N -1.002 119.527 120.500 0.049 0.000 2.339 227 R HA 0.084 4.708 4.340 0.473 0.000 0.199 227 R C 0.922 177.297 176.300 0.125 0.000 1.018 227 R CA -0.065 56.164 56.100 0.215 0.000 1.036 227 R CB -0.025 30.379 30.300 0.174 0.000 0.899 227 R HN -0.007 nan 8.270 nan 0.000 0.473 228 K N 0.041 120.474 120.400 0.054 0.000 2.367 228 K HA 0.092 4.431 4.320 0.031 0.000 0.194 228 K C 1.175 177.781 176.600 0.010 0.000 1.027 228 K CA -0.309 55.991 56.287 0.022 0.000 1.075 228 K CB 0.299 32.793 32.500 -0.010 0.000 0.845 228 K HN -0.105 nan 8.250 nan 0.000 0.529 229 L N 1.827 123.067 121.223 0.028 0.000 2.476 229 L HA 0.014 4.341 4.340 -0.021 0.000 0.255 229 L C -0.184 176.677 176.870 -0.014 0.000 1.218 229 L CA -0.611 54.237 54.840 0.013 0.000 0.819 229 L CB 0.334 42.440 42.059 0.079 0.000 1.119 229 L HN -0.380 nan 8.230 nan 0.000 0.485 230 N N -0.099 118.587 118.700 -0.025 0.000 2.269 230 N HA 0.282 4.988 4.740 -0.056 0.000 0.304 230 N C 1.849 177.358 175.510 -0.001 0.000 1.072 230 N CA -0.447 52.587 53.050 -0.027 0.000 0.802 230 N CB 1.246 39.746 38.487 0.021 0.000 1.348 230 N HN 0.013 nan 8.380 nan 0.000 0.484 231 F N 1.920 121.910 119.950 0.066 0.000 2.259 231 F HA -0.109 4.448 4.527 0.050 0.000 0.298 231 F C 1.267 177.077 175.800 0.017 0.000 1.088 231 F CA -0.679 57.348 58.000 0.045 0.000 1.358 231 F CB -0.093 38.934 39.000 0.046 0.000 1.040 231 F HN 0.259 nan 8.300 nan 0.000 0.505 232 N N 1.517 120.341 118.700 0.207 0.000 2.424 232 N HA 0.058 4.857 4.740 0.097 0.000 0.257 232 N C 1.124 176.674 175.510 0.065 0.000 1.250 232 N CA -0.338 52.779 53.050 0.111 0.000 0.946 232 N CB 0.706 39.246 38.487 0.090 0.000 1.175 232 N HN -0.287 nan 8.380 nan 0.000 0.477 233 G N -0.544 108.278 108.800 0.037 0.000 2.537 233 G HA2 -0.004 3.966 3.960 0.017 0.000 0.273 233 G HA3 -0.004 3.962 3.960 0.010 0.000 0.273 233 G C -0.269 174.640 174.900 0.015 0.000 1.189 233 G CA -0.602 44.510 45.100 0.019 0.000 0.881 233 G HN 0.031 nan 8.290 nan 0.000 0.535 234 E N 0.636 120.840 120.200 0.006 0.000 2.442 234 E HA -0.266 4.088 4.350 0.006 0.000 0.262 234 E C 1.871 178.474 176.600 0.004 0.000 1.004 234 E CA 0.025 56.427 56.400 0.004 0.000 0.928 234 E CB 0.284 29.982 29.700 -0.003 0.000 0.937 234 E HN -0.054 nan 8.360 nan 0.000 0.446 235 G N 3.219 112.022 108.800 0.006 0.000 2.184 235 G HA2 -0.304 3.659 3.960 0.005 0.000 0.264 235 G HA3 -0.304 3.657 3.960 0.003 0.000 0.264 235 G C -0.003 174.902 174.900 0.008 0.000 0.975 235 G CA 0.594 45.697 45.100 0.005 0.000 0.642 235 G HN 0.599 nan 8.290 nan 0.000 0.536 236 E N 1.487 121.695 120.200 0.013 0.000 2.232 236 E HA 0.166 4.524 4.350 0.012 0.000 0.265 236 E C -2.626 173.988 176.600 0.023 0.000 1.001 236 E CA -2.592 53.818 56.400 0.016 0.000 0.870 236 E CB 0.636 30.347 29.700 0.018 0.000 1.175 236 E HN -0.138 nan 8.360 nan 0.000 0.407 237 P HA -0.058 4.379 4.420 0.028 0.000 0.262 237 P C -0.432 176.896 177.300 0.046 0.000 1.182 237 P CA 0.238 63.357 63.100 0.032 0.000 0.761 237 P CB 0.350 32.068 31.700 0.031 0.000 0.795 238 E N 4.126 124.354 120.200 0.047 0.000 2.351 238 E HA -0.103 4.282 4.350 0.058 0.000 0.266 238 E C -0.503 176.145 176.600 0.080 0.000 1.031 238 E CA 0.208 56.642 56.400 0.057 0.000 0.911 238 E CB 0.423 30.149 29.700 0.043 0.000 0.986 238 E HN 0.130 nan 8.360 nan 0.000 0.446 239 E N 4.603 124.871 120.200 0.114 0.000 2.220 239 E HA 0.275 4.710 4.350 0.143 0.000 0.256 239 E C -0.292 176.392 176.600 0.141 0.000 0.881 239 E CA -0.348 56.155 56.400 0.171 0.000 0.766 239 E CB 1.109 30.971 29.700 0.269 0.000 1.187 239 E HN 0.307 nan 8.360 nan 0.000 0.419 240 L N 3.882 125.155 121.223 0.083 0.000 2.456 240 L HA 0.170 4.494 4.340 -0.027 0.000 0.272 240 L C 1.477 178.196 176.870 -0.251 0.000 1.189 240 L CA -0.335 54.496 54.840 -0.015 0.000 0.846 240 L CB 0.152 42.237 42.059 0.043 0.000 1.111 240 L HN 0.556 nan 8.230 nan 0.000 0.475 241 M N 6.990 126.333 119.600 -0.428 0.000 2.557 241 M HA 0.219 3.204 4.480 -2.492 0.000 0.328 241 M C -1.168 174.948 176.300 -0.307 0.000 1.423 241 M CA -0.079 54.633 55.300 -0.981 0.000 1.418 241 M CB -0.450 31.807 32.600 -0.571 0.000 1.381 241 M HN 0.177 nan 8.290 nan 0.000 0.467 242 V N 1.961 121.686 119.914 -0.315 0.000 3.049 242 V HA 0.255 4.286 4.120 -0.148 0.000 0.309 242 V C -1.070 174.989 176.094 -0.058 0.000 1.148 242 V CA -0.544 61.719 62.300 -0.062 0.000 0.990 242 V CB 1.924 33.838 31.823 0.152 0.000 1.039 242 V HN -0.012 nan 8.190 nan 0.000 0.430 243 D N 1.203 121.588 120.400 -0.025 0.000 2.723 243 D HA -0.193 4.702 4.640 0.424 0.000 0.236 243 D C -0.277 175.784 176.300 -0.398 0.000 1.138 243 D CA 0.560 54.565 54.000 0.008 0.000 0.676 243 D CB -0.351 40.463 40.800 0.023 0.000 1.069 243 D HN 0.167 nan 8.370 nan 0.000 0.430 244 N N 0.141 118.536 118.700 -0.508 0.000 2.802 244 N HA -0.002 3.356 4.740 -2.303 0.000 0.288 244 N C -0.465 174.700 175.510 -0.576 0.000 1.268 244 N CA -0.181 52.158 53.050 -1.184 0.000 1.035 244 N CB -0.720 37.280 38.487 -0.811 0.000 1.353 244 N HN 0.031 nan 8.380 nan 0.000 0.522 245 W N -0.175 120.976 121.300 -0.248 0.000 2.761 245 W HA 0.447 5.194 4.660 0.145 0.000 0.340 245 W C -0.928 175.714 176.519 0.204 0.000 1.072 245 W CA -1.400 55.989 57.345 0.073 0.000 1.215 245 W CB -0.093 29.398 29.460 0.052 0.000 1.420 245 W HN -0.639 nan 8.180 nan 0.000 0.519 246 R N 4.956 125.692 120.500 0.394 0.000 2.349 246 R HA 0.361 4.686 4.340 -0.026 0.000 0.299 246 R C -1.985 174.467 176.300 0.254 0.000 1.027 246 R CA -2.063 54.140 56.100 0.171 0.000 0.958 246 R CB 1.986 32.381 30.300 0.158 0.000 1.047 246 R HN 0.226 nan 8.270 nan 0.000 0.468 247 P HA 0.056 4.749 4.420 0.455 0.000 0.274 247 P C 0.194 177.530 177.300 0.061 0.000 1.246 247 P CA -0.706 62.535 63.100 0.234 0.000 0.795 247 P CB 0.629 32.417 31.700 0.148 0.000 1.006 248 A N 2.138 124.977 122.820 0.032 0.000 2.531 248 A HA -0.109 4.154 4.320 -0.096 0.000 0.236 248 A C 0.446 178.001 177.584 -0.049 0.000 1.062 248 A CA 0.099 52.107 52.037 -0.048 0.000 0.760 248 A CB -0.187 18.779 19.000 -0.058 0.000 0.995 248 A HN 0.036 nan 8.150 nan 0.000 0.501 249 Q N 1.135 120.896 119.800 -0.066 0.000 2.297 249 Q HA 0.341 4.655 4.340 -0.043 0.000 0.268 249 Q C -2.221 173.748 176.000 -0.051 0.000 1.045 249 Q CA -2.283 53.492 55.803 -0.047 0.000 0.861 249 Q CB -0.010 28.714 28.738 -0.024 0.000 1.344 249 Q HN 0.125 nan 8.270 nan 0.000 0.452 250 P HA -0.065 4.328 4.420 -0.046 0.000 0.268 250 P C 0.494 177.774 177.300 -0.034 0.000 1.204 250 P CA -0.106 62.972 63.100 -0.037 0.000 0.768 250 P CB 0.713 32.397 31.700 -0.026 0.000 0.842 251 L N 4.790 125.983 121.223 -0.049 0.000 2.217 251 L HA -0.119 4.184 4.340 -0.060 0.000 0.211 251 L C 0.936 177.802 176.870 -0.007 0.000 1.107 251 L CA 0.700 55.510 54.840 -0.050 0.000 0.783 251 L CB -0.176 41.834 42.059 -0.081 0.000 0.919 251 L HN 0.084 nan 8.230 nan 0.000 0.442 252 K N -0.784 119.613 120.400 -0.005 0.000 1.939 252 K HA -0.339 3.982 4.320 0.003 0.000 0.165 252 K C 0.342 176.952 176.600 0.016 0.000 1.508 252 K CA 0.747 57.039 56.287 0.009 0.000 0.525 252 K CB -0.891 31.622 32.500 0.021 0.000 0.615 252 K HN 0.020 nan 8.250 nan 0.000 0.888 253 N N 2.895 121.612 118.700 0.029 0.000 2.843 253 N HA 0.036 4.791 4.740 0.025 0.000 0.284 253 N C -0.370 175.169 175.510 0.048 0.000 1.274 253 N CA 0.079 53.148 53.050 0.033 0.000 1.045 253 N CB 0.161 38.668 38.487 0.033 0.000 1.370 253 N HN -0.087 nan 8.380 nan 0.000 0.525 254 R N 0.245 120.775 120.500 0.050 0.000 2.803 254 R HA 0.350 4.743 4.340 0.088 0.000 0.276 254 R C -0.768 175.567 176.300 0.060 0.000 0.978 254 R CA -0.629 55.517 56.100 0.078 0.000 0.939 254 R CB 1.954 32.329 30.300 0.125 0.000 1.179 254 R HN 0.252 nan 8.270 nan 0.000 0.472 255 Q N 1.911 121.761 119.800 0.083 0.000 2.316 255 Q HA 0.290 4.655 4.340 0.042 0.000 0.264 255 Q C -0.974 175.093 176.000 0.112 0.000 0.987 255 Q CA -0.479 55.367 55.803 0.070 0.000 0.852 255 Q CB 1.584 30.359 28.738 0.063 0.000 1.287 255 Q HN 0.148 nan 8.270 nan 0.000 0.448 256 I N 4.545 125.163 120.570 0.081 0.000 2.365 256 I HA 0.207 4.520 4.170 0.238 0.000 0.291 256 I C 0.893 177.109 176.117 0.165 0.000 1.004 256 I CA -0.590 60.794 61.300 0.140 0.000 1.311 256 I CB 0.605 38.623 38.000 0.030 0.000 1.401 256 I HN 0.230 nan 8.210 nan 0.000 0.491 257 K N 6.330 126.864 120.400 0.224 0.000 2.156 257 K HA 0.583 4.972 4.320 0.115 0.000 0.254 257 K C 0.484 177.208 176.600 0.206 0.000 0.950 257 K CA -0.900 55.485 56.287 0.163 0.000 0.849 257 K CB 1.162 33.731 32.500 0.116 0.000 1.100 257 K HN 0.176 nan 8.250 nan 0.000 0.434 258 A N 2.505 125.368 122.820 0.073 0.000 2.337 258 A HA 0.463 4.725 4.320 -0.097 0.000 0.329 258 A C 1.612 179.064 177.584 -0.220 0.000 1.146 258 A CA -0.925 51.022 52.037 -0.151 0.000 0.800 258 A CB 1.040 19.762 19.000 -0.464 0.000 1.220 258 A HN 0.283 nan 8.150 nan 0.000 0.472 259 S N 1.310 116.781 115.700 -0.382 0.000 2.593 259 S HA 0.155 4.483 4.470 -0.237 0.000 0.217 259 S C 0.124 174.754 174.600 0.049 0.000 0.966 259 S CA -0.801 57.199 58.200 -0.334 0.000 0.914 259 S CB -0.057 62.535 63.200 -1.012 0.000 0.776 259 S HN 0.091 nan 8.310 nan 0.000 0.523 260 F N -0.162 119.726 119.950 -0.104 0.000 2.664 260 F HA 0.415 4.821 4.527 -0.201 0.000 0.317 260 F C -2.328 173.224 175.800 -0.414 0.000 1.108 260 F CA -2.114 55.745 58.000 -0.235 0.000 0.957 260 F CB 0.820 39.656 39.000 -0.274 0.000 1.365 260 F HN -0.817 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.115 120.400 -0.475 0.000 2.780 261 K HA 0.000 4.005 4.320 -0.525 0.000 0.191 261 K CA 0.000 56.010 56.287 -0.462 0.000 0.838 261 K CB 0.000 32.074 32.500 -0.711 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543