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 3k34_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 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.263 175.328 -0.108 0.000 0.993 3 H CA 0.000 55.939 56.048 -0.182 0.000 1.023 3 H CB 0.000 29.696 29.762 -0.110 0.000 1.292 4 H N 1.518 120.475 119.070 -0.188 0.000 2.482 4 H HA 0.079 4.606 4.556 -0.048 0.000 0.344 4 H C 0.663 175.902 175.328 -0.149 0.000 1.151 4 H CA -0.050 55.934 56.048 -0.106 0.000 1.300 4 H CB 0.903 30.579 29.762 -0.143 0.000 1.494 4 H HN 0.491 nan 8.280 nan 0.000 0.542 5 W N 1.684 123.027 121.300 0.072 0.000 2.137 5 W HA 0.467 5.123 4.660 -0.007 0.000 0.344 5 W C -0.387 176.110 176.519 -0.038 0.000 1.286 5 W CA -0.233 57.102 57.345 -0.016 0.000 1.240 5 W CB 0.016 29.323 29.460 -0.254 0.000 1.141 5 W HN 0.642 nan 8.180 nan 0.000 0.579 6 G N 1.164 110.092 108.800 0.212 0.000 2.726 6 G HA2 0.357 4.289 3.960 -0.048 0.000 0.198 6 G HA3 0.357 4.289 3.960 -0.048 0.000 0.198 6 G C -1.686 173.166 174.900 -0.080 0.000 1.195 6 G CA -0.656 44.353 45.100 -0.152 0.000 0.951 6 G HN 0.469 nan 8.290 nan 0.000 0.532 7 Y N 0.833 121.118 120.300 -0.025 0.000 2.675 7 Y HA 0.457 4.970 4.550 -0.061 0.000 0.248 7 Y C 1.530 177.366 175.900 -0.107 0.000 1.161 7 Y CA -0.207 57.878 58.100 -0.026 0.000 1.203 7 Y CB 1.035 39.470 38.460 -0.041 0.000 1.262 7 Y HN 0.644 nan 8.280 nan 0.000 0.544 8 G N 0.055 108.847 108.800 -0.015 0.000 2.588 8 G HA2 0.149 4.080 3.960 -0.048 0.000 0.281 8 G HA3 0.149 4.080 3.960 -0.048 0.000 0.281 8 G C 0.899 175.790 174.900 -0.016 0.000 1.236 8 G CA -0.284 44.808 45.100 -0.012 0.000 0.969 8 G HN 0.026 nan 8.290 nan 0.000 0.504 9 K N -0.712 119.663 120.400 -0.042 0.000 2.097 9 K HA -0.110 4.182 4.320 -0.048 0.000 0.206 9 K C 1.886 178.365 176.600 -0.202 0.000 1.049 9 K CA 1.771 57.967 56.287 -0.151 0.000 0.933 9 K CB -0.504 31.835 32.500 -0.269 0.000 0.717 9 K HN 0.632 nan 8.250 nan 0.000 0.442 10 H N -1.116 117.950 119.070 -0.006 0.000 2.575 10 H HA 0.184 4.710 4.556 -0.050 0.000 0.267 10 H C 0.154 175.172 175.328 -0.517 0.000 0.966 10 H CA 0.743 56.680 56.048 -0.185 0.000 1.165 10 H CB 0.212 29.964 29.762 -0.017 0.000 1.433 10 H HN 0.395 nan 8.280 nan 0.000 0.544 11 N N -0.609 118.003 118.700 -0.147 0.000 2.167 11 N HA 0.118 4.830 4.740 -0.048 0.000 0.234 11 N C 0.588 176.221 175.510 0.206 0.000 1.312 11 N CA 0.197 53.211 53.050 -0.061 0.000 0.861 11 N CB 0.120 38.501 38.487 -0.176 0.000 1.217 11 N HN 0.163 nan 8.380 nan 0.000 0.504 12 G N 0.983 109.863 108.800 0.134 0.000 2.531 12 G HA2 0.384 4.315 3.960 -0.048 0.000 0.281 12 G HA3 0.384 4.315 3.960 -0.048 0.000 0.281 12 G C -1.621 172.900 174.900 -0.632 0.000 1.382 12 G CA -1.385 43.671 45.100 -0.073 0.000 1.045 12 G HN -0.117 nan 8.290 nan 0.000 0.533 13 P HA -0.101 nan 4.420 nan 0.000 0.217 13 P C 1.403 178.250 177.300 -0.756 0.000 1.148 13 P CA 1.049 63.145 63.100 -1.674 0.000 0.834 13 P CB 0.258 31.308 31.700 -1.084 0.000 0.783 14 E N -2.082 117.871 120.200 -0.412 0.000 2.482 14 E HA -0.102 4.219 4.350 -0.048 0.000 0.196 14 E C 1.521 178.039 176.600 -0.137 0.000 1.047 14 E CA 0.788 57.045 56.400 -0.238 0.000 0.869 14 E CB -0.656 28.887 29.700 -0.262 0.000 0.836 14 E HN 0.541 nan 8.360 nan 0.000 0.520 15 H N -2.037 117.029 119.070 -0.008 0.000 2.654 15 H HA 0.026 4.554 4.556 -0.046 0.000 0.264 15 H C 1.112 176.582 175.328 0.235 0.000 0.954 15 H CA -0.008 56.120 56.048 0.133 0.000 1.199 15 H CB 0.226 30.091 29.762 0.171 0.000 1.446 15 H HN 0.196 nan 8.280 nan 0.000 0.516 16 W N 1.936 123.368 121.300 0.221 0.000 2.350 16 W HA -0.145 4.487 4.660 -0.047 0.000 0.289 16 W C 2.393 179.028 176.519 0.192 0.000 1.215 16 W CA 1.387 58.854 57.345 0.203 0.000 1.236 16 W CB -1.185 28.316 29.460 0.068 0.000 1.130 16 W HN 0.575 nan 8.180 nan 0.000 0.541 17 H N -0.819 118.445 119.070 0.322 0.000 2.489 17 H HA -0.040 4.488 4.556 -0.048 0.000 0.295 17 H C 1.788 177.198 175.328 0.136 0.000 1.082 17 H CA 1.852 58.020 56.048 0.200 0.000 1.295 17 H CB -0.574 29.253 29.762 0.109 0.000 1.380 17 H HN 0.033 nan 8.280 nan 0.000 0.548 18 K N 0.065 120.155 120.400 -0.517 0.000 2.155 18 K HA -0.082 4.210 4.320 -0.048 0.000 0.203 18 K C 1.104 177.594 176.600 -0.184 0.000 1.052 18 K CA 1.329 57.409 56.287 -0.345 0.000 0.948 18 K CB 0.228 32.557 32.500 -0.284 0.000 0.728 18 K HN 0.450 nan 8.250 nan 0.000 0.448 19 D N -0.722 119.560 120.400 -0.196 0.000 2.366 19 D HA 0.029 4.640 4.640 -0.048 0.000 0.205 19 D C -0.364 175.416 176.300 -0.867 0.000 1.022 19 D CA 0.653 54.340 54.000 -0.523 0.000 0.868 19 D CB 0.484 40.860 40.800 -0.705 0.000 0.953 19 D HN 0.039 nan 8.370 nan 0.000 0.514 20 F N 1.008 120.956 119.950 -0.003 0.000 2.660 20 F HA 0.263 4.760 4.527 -0.049 0.000 0.352 20 F C -1.722 174.105 175.800 0.044 0.000 1.257 20 F CA -1.934 56.058 58.000 -0.014 0.000 1.200 20 F CB 1.774 40.722 39.000 -0.088 0.000 1.473 20 F HN -0.228 nan 8.300 nan 0.000 0.561 21 P HA -0.172 nan 4.420 nan 0.000 0.221 21 P C 1.890 179.276 177.300 0.143 0.000 1.145 21 P CA 1.214 64.399 63.100 0.142 0.000 0.795 21 P CB 0.658 32.407 31.700 0.081 0.000 0.775 22 I N -0.483 120.168 120.570 0.135 0.000 2.850 22 I HA -0.194 3.948 4.170 -0.048 0.000 0.266 22 I C 1.997 178.188 176.117 0.122 0.000 1.257 22 I CA 0.545 61.910 61.300 0.109 0.000 1.465 22 I CB -0.219 37.836 38.000 0.091 0.000 1.091 22 I HN -0.117 nan 8.210 nan 0.000 0.467 23 A N 0.525 123.449 122.820 0.173 0.000 2.032 23 A HA -0.229 4.062 4.320 -0.048 0.000 0.221 23 A C 2.004 179.660 177.584 0.120 0.000 1.165 23 A CA 1.514 53.660 52.037 0.183 0.000 0.645 23 A CB -0.339 18.834 19.000 0.287 0.000 0.807 23 A HN 0.469 nan 8.150 nan 0.000 0.453 24 K N -0.123 120.335 120.400 0.097 0.000 2.493 24 K HA 0.234 4.525 4.320 -0.048 0.000 0.207 24 K C 0.922 177.547 176.600 0.043 0.000 1.033 24 K CA 0.070 56.383 56.287 0.043 0.000 1.161 24 K CB 0.441 32.946 32.500 0.007 0.000 0.873 24 K HN 0.411 nan 8.250 nan 0.000 0.491 25 G N 0.786 109.622 108.800 0.060 0.000 2.588 25 G HA2 -0.027 3.904 3.960 -0.048 0.000 0.278 25 G HA3 -0.027 3.904 3.960 -0.048 0.000 0.278 25 G C 0.514 175.445 174.900 0.052 0.000 1.307 25 G CA -0.357 44.777 45.100 0.056 0.000 1.016 25 G HN 0.085 nan 8.290 nan 0.000 0.503 26 E N -0.628 119.604 120.200 0.054 0.000 2.442 26 E HA -0.007 4.314 4.350 -0.048 0.000 0.195 26 E C 1.165 177.811 176.600 0.076 0.000 1.030 26 E CA 0.350 56.783 56.400 0.055 0.000 0.869 26 E CB 0.266 29.995 29.700 0.048 0.000 0.857 26 E HN 0.636 nan 8.360 nan 0.000 0.505 27 R N 0.258 120.815 120.500 0.094 0.000 2.593 27 R HA 0.260 4.572 4.340 -0.048 0.000 0.258 27 R C -0.164 176.236 176.300 0.165 0.000 1.410 27 R CA -0.402 55.781 56.100 0.138 0.000 1.537 27 R CB 0.277 30.662 30.300 0.143 0.000 1.362 27 R HN -0.248 nan 8.270 nan 0.000 0.734 28 Q N 0.803 120.685 119.800 0.137 0.000 2.260 28 Q HA 0.446 4.758 4.340 -0.048 0.000 0.242 28 Q C -0.412 175.680 176.000 0.154 0.000 0.932 28 Q CA -0.250 55.634 55.803 0.136 0.000 0.891 28 Q CB 2.112 30.905 28.738 0.092 0.000 1.222 28 Q HN 0.391 nan 8.270 nan 0.000 0.453 29 S N 1.707 117.489 115.700 0.137 0.000 2.599 29 S HA 0.647 5.089 4.470 -0.048 0.000 0.294 29 S C -2.362 172.200 174.600 -0.064 0.000 1.094 29 S CA -1.129 57.088 58.200 0.027 0.000 0.931 29 S CB 2.064 65.278 63.200 0.025 0.000 1.093 29 S HN 0.445 nan 8.310 nan 0.000 0.488 30 P HA 0.446 nan 4.420 nan 0.000 0.289 30 P C -0.916 176.188 177.300 -0.328 0.000 1.299 30 P CA -0.390 62.329 63.100 -0.635 0.000 0.766 30 P CB 0.472 31.616 31.700 -0.926 0.000 1.226 31 V N -4.356 115.352 119.914 -0.344 0.000 3.130 31 V HA 0.547 4.638 4.120 -0.048 0.000 0.310 31 V C -0.714 175.292 176.094 -0.146 0.000 1.158 31 V CA -1.119 61.042 62.300 -0.232 0.000 1.029 31 V CB 1.456 33.047 31.823 -0.386 0.000 1.057 31 V HN 0.416 nan 8.190 nan 0.000 0.436 32 D N 1.061 121.382 120.400 -0.133 0.000 2.350 32 D HA 0.412 5.023 4.640 -0.048 0.000 0.249 32 D C -0.349 175.846 176.300 -0.175 0.000 1.119 32 D CA -0.036 53.897 54.000 -0.113 0.000 0.886 32 D CB 0.859 41.601 40.800 -0.097 0.000 1.195 32 D HN 0.641 nan 8.370 nan 0.000 0.437 33 I N 3.499 123.943 120.570 -0.210 0.000 2.307 33 I HA 0.119 4.260 4.170 -0.048 0.000 0.287 33 I C 0.012 175.920 176.117 -0.349 0.000 1.054 33 I CA -0.583 60.493 61.300 -0.373 0.000 1.218 33 I CB 0.925 38.552 38.000 -0.623 0.000 1.398 33 I HN 0.358 nan 8.210 nan 0.000 0.475 34 D N 5.397 125.651 120.400 -0.243 0.000 2.365 34 D HA 0.023 4.634 4.640 -0.048 0.000 0.237 34 D C 1.393 177.593 176.300 -0.167 0.000 1.190 34 D CA -0.145 53.766 54.000 -0.147 0.000 0.867 34 D CB 1.339 42.098 40.800 -0.067 0.000 1.050 34 D HN 0.654 nan 8.370 nan 0.000 0.491 35 T N 1.401 115.834 114.554 -0.202 0.000 2.915 35 T HA -0.155 4.166 4.350 -0.048 0.000 0.269 35 T C 1.521 176.127 174.700 -0.158 0.000 1.071 35 T CA 0.927 62.930 62.100 -0.162 0.000 1.132 35 T CB -0.211 68.587 68.868 -0.116 0.000 0.878 35 T HN 0.458 nan 8.240 nan 0.000 0.479 36 H N 0.821 119.920 119.070 0.047 0.000 2.470 36 H HA 0.122 4.650 4.556 -0.048 0.000 0.289 36 H C 2.212 177.560 175.328 0.034 0.000 1.033 36 H CA 1.560 57.638 56.048 0.049 0.000 1.331 36 H CB -0.225 29.554 29.762 0.027 0.000 1.414 36 H HN 0.437 nan 8.280 nan 0.000 0.545 37 T N 0.530 115.144 114.554 0.100 0.000 3.035 37 T HA 0.181 4.502 4.350 -0.048 0.000 0.259 37 T C 1.145 175.870 174.700 0.042 0.000 1.078 37 T CA 0.380 62.515 62.100 0.058 0.000 1.132 37 T CB -0.099 68.784 68.868 0.026 0.000 0.900 37 T HN 0.323 nan 8.240 nan 0.000 0.480 38 A N 1.922 124.762 122.820 0.034 0.000 2.498 38 A HA 0.364 4.656 4.320 -0.048 0.000 0.239 38 A C 0.287 177.913 177.584 0.070 0.000 1.068 38 A CA 0.111 52.189 52.037 0.067 0.000 0.766 38 A CB 0.108 19.193 19.000 0.143 0.000 1.003 38 A HN 0.320 nan 8.150 nan 0.000 0.497 39 K N 1.597 122.029 120.400 0.052 0.000 2.270 39 K HA 0.355 4.646 4.320 -0.048 0.000 0.255 39 K C -1.068 175.529 176.600 -0.005 0.000 0.936 39 K CA -0.673 55.631 56.287 0.029 0.000 0.809 39 K CB 0.960 33.472 32.500 0.020 0.000 1.131 39 K HN 0.680 nan 8.250 nan 0.000 0.427 40 Y N 2.827 123.043 120.300 -0.139 0.000 2.712 40 Y HA -0.015 4.507 4.550 -0.048 0.000 0.333 40 Y C -0.425 175.408 175.900 -0.112 0.000 1.225 40 Y CA 0.325 58.310 58.100 -0.192 0.000 1.499 40 Y CB 0.546 38.899 38.460 -0.178 0.000 1.288 40 Y HN 0.533 nan 8.280 nan 0.000 0.575 41 D N 8.553 128.472 120.400 -0.801 0.000 2.461 41 D HA 0.291 4.903 4.640 -0.048 0.000 0.240 41 D C -2.138 173.627 176.300 -0.891 0.000 1.094 41 D CA -2.473 51.146 54.000 -0.634 0.000 0.868 41 D CB 1.586 42.222 40.800 -0.275 0.000 1.062 41 D HN 0.354 nan 8.370 nan 0.000 0.530 42 P HA -0.075 nan 4.420 nan 0.000 0.230 42 P C 1.015 178.192 177.300 -0.205 0.000 1.158 42 P CA 0.516 63.340 63.100 -0.460 0.000 0.769 42 P CB 0.125 31.721 31.700 -0.173 0.000 0.807 43 S N -1.258 114.332 115.700 -0.183 0.000 2.527 43 S HA 0.032 4.473 4.470 -0.048 0.000 0.222 43 S C 0.900 175.462 174.600 -0.064 0.000 0.985 43 S CA -0.163 57.982 58.200 -0.091 0.000 0.921 43 S CB -1.111 62.048 63.200 -0.068 0.000 0.772 43 S HN 0.044 nan 8.310 nan 0.000 0.529 44 L N 2.258 123.431 121.223 -0.083 0.000 2.453 44 L HA 0.253 4.564 4.340 -0.048 0.000 0.272 44 L C 0.787 177.663 176.870 0.011 0.000 1.182 44 L CA -0.055 54.781 54.840 -0.008 0.000 0.858 44 L CB 0.479 42.544 42.059 0.010 0.000 1.120 44 L HN 0.162 nan 8.230 nan 0.000 0.474 45 K N 3.345 123.762 120.400 0.029 0.000 2.127 45 K HA 0.398 4.689 4.320 -0.048 0.000 0.240 45 K C -2.257 174.372 176.600 0.048 0.000 1.024 45 K CA -1.687 54.615 56.287 0.024 0.000 0.918 45 K CB 0.530 33.034 32.500 0.006 0.000 1.108 45 K HN 0.259 nan 8.250 nan 0.000 0.485 46 P HA 0.001 nan 4.420 nan 0.000 0.268 46 P C -0.780 176.534 177.300 0.023 0.000 1.205 46 P CA -0.223 62.902 63.100 0.041 0.000 0.771 46 P CB 0.380 32.089 31.700 0.015 0.000 0.858 47 L N 2.775 124.024 121.223 0.043 0.000 2.349 47 L HA 0.447 4.758 4.340 -0.048 0.000 0.275 47 L C 0.101 176.917 176.870 -0.090 0.000 1.115 47 L CA 0.428 55.234 54.840 -0.056 0.000 0.820 47 L CB 0.857 42.871 42.059 -0.076 0.000 1.135 47 L HN 0.247 nan 8.230 nan 0.000 0.445 48 S N 4.024 119.638 115.700 -0.143 0.000 2.659 48 S HA 0.633 5.074 4.470 -0.048 0.000 0.312 48 S C -1.183 173.281 174.600 -0.225 0.000 1.114 48 S CA -0.643 57.467 58.200 -0.150 0.000 1.063 48 S CB 0.843 63.976 63.200 -0.111 0.000 0.996 48 S HN 0.390 nan 8.310 nan 0.000 0.478 49 V N 5.129 124.874 119.914 -0.280 0.000 2.313 49 V HA 0.458 4.549 4.120 -0.048 0.000 0.278 49 V C -0.202 175.632 176.094 -0.434 0.000 1.017 49 V CA -0.556 61.462 62.300 -0.471 0.000 0.823 49 V CB 1.164 32.640 31.823 -0.579 0.000 1.010 49 V HN 0.875 nan 8.190 nan 0.000 0.443 50 S N 4.982 120.495 115.700 -0.312 0.000 2.516 50 S HA 0.455 4.896 4.470 -0.048 0.000 0.268 50 S C -0.242 174.405 174.600 0.078 0.000 1.251 50 S CA -0.383 57.750 58.200 -0.113 0.000 1.153 50 S CB 0.203 63.374 63.200 -0.049 0.000 1.009 50 S HN 0.643 nan 8.310 nan 0.000 0.479 51 Y N 1.616 121.896 120.300 -0.034 0.000 2.555 51 Y HA 0.112 4.635 4.550 -0.045 0.000 0.259 51 Y C 1.611 177.504 175.900 -0.012 0.000 1.179 51 Y CA -1.409 56.673 58.100 -0.030 0.000 1.230 51 Y CB -0.375 38.062 38.460 -0.039 0.000 1.146 51 Y HN 0.529 nan 8.280 nan 0.000 0.526 52 D N -0.569 119.907 120.400 0.127 0.000 2.182 52 D HA -0.193 4.419 4.640 -0.048 0.000 0.201 52 D C 1.000 177.340 176.300 0.068 0.000 0.986 52 D CA 1.308 55.353 54.000 0.074 0.000 0.847 52 D CB -0.137 40.686 40.800 0.038 0.000 0.942 52 D HN 0.248 nan 8.370 nan 0.000 0.467 53 Q N 0.013 119.858 119.800 0.075 0.000 2.189 53 Q HA 0.409 4.720 4.340 -0.048 0.000 0.221 53 Q C -0.042 176.013 176.000 0.091 0.000 0.848 53 Q CA -0.228 55.616 55.803 0.068 0.000 1.007 53 Q CB 1.027 29.798 28.738 0.054 0.000 1.116 53 Q HN 0.335 nan 8.270 nan 0.000 0.481 54 A N 1.147 124.030 122.820 0.105 0.000 2.540 54 A HA 0.234 4.525 4.320 -0.048 0.000 0.239 54 A C 0.101 177.830 177.584 0.243 0.000 1.061 54 A CA 0.570 52.695 52.037 0.148 0.000 0.758 54 A CB 0.246 19.286 19.000 0.066 0.000 0.991 54 A HN 0.096 nan 8.150 nan 0.000 0.502 55 T N 2.620 117.367 114.554 0.321 0.000 2.991 55 T HA 0.437 4.758 4.350 -0.048 0.000 0.347 55 T C 0.237 175.022 174.700 0.141 0.000 1.122 55 T CA -0.099 62.120 62.100 0.198 0.000 1.062 55 T CB 0.466 69.405 68.868 0.119 0.000 1.043 55 T HN 0.921 nan 8.240 nan 0.000 0.491 56 S N 3.020 118.685 115.700 -0.059 0.000 2.603 56 S HA 0.542 4.984 4.470 -0.048 0.000 0.268 56 S C 0.846 175.303 174.600 -0.238 0.000 1.317 56 S CA -0.816 57.057 58.200 -0.545 0.000 1.012 56 S CB 0.996 63.886 63.200 -0.517 0.000 0.926 56 S HN 0.568 nan 8.310 nan 0.000 0.539 57 L N 0.046 121.121 121.223 -0.246 0.000 2.588 57 L HA 0.493 4.804 4.340 -0.048 0.000 0.194 57 L C 1.159 178.000 176.870 -0.048 0.000 1.070 57 L CA 0.032 54.812 54.840 -0.100 0.000 0.852 57 L CB 0.228 42.244 42.059 -0.073 0.000 1.199 57 L HN 0.741 nan 8.230 nan 0.000 0.486 58 R N -0.322 120.140 120.500 -0.064 0.000 2.716 58 R HA 0.528 4.839 4.340 -0.048 0.000 0.271 58 R C -2.074 174.170 176.300 -0.094 0.000 1.028 58 R CA -0.582 55.504 56.100 -0.024 0.000 0.883 58 R CB 2.620 32.891 30.300 -0.049 0.000 1.250 58 R HN -0.014 nan 8.270 nan 0.000 0.465 59 I N 3.173 123.658 120.570 -0.142 0.000 2.545 59 I HA 0.488 4.630 4.170 -0.048 0.000 0.292 59 I C -1.796 174.222 176.117 -0.166 0.000 1.040 59 I CA -1.094 60.038 61.300 -0.280 0.000 1.068 59 I CB 1.809 39.428 38.000 -0.634 0.000 1.251 59 I HN 0.566 nan 8.210 nan 0.000 0.424 60 L N 7.971 129.135 121.223 -0.099 0.000 2.436 60 L HA 0.517 4.828 4.340 -0.048 0.000 0.268 60 L C -1.187 175.690 176.870 0.012 0.000 0.974 60 L CA -0.302 54.506 54.840 -0.052 0.000 0.826 60 L CB 1.707 43.739 42.059 -0.044 0.000 1.291 60 L HN 0.587 nan 8.230 nan 0.000 0.406 61 N N 2.836 121.538 118.700 0.003 0.000 2.406 61 N HA 0.135 4.846 4.740 -0.048 0.000 0.251 61 N C -0.152 175.362 175.510 0.007 0.000 1.069 61 N CA -0.142 52.932 53.050 0.040 0.000 0.947 61 N CB 0.656 39.150 38.487 0.012 0.000 1.111 61 N HN 0.772 nan 8.380 nan 0.000 0.497 62 N N 2.896 121.606 118.700 0.016 0.000 2.268 62 N HA 0.159 4.871 4.740 -0.048 0.000 0.204 62 N C 1.054 176.485 175.510 -0.131 0.000 1.124 62 N CA 0.228 53.270 53.050 -0.013 0.000 0.838 62 N CB 0.098 38.614 38.487 0.048 0.000 0.994 62 N HN 0.616 nan 8.380 nan 0.000 0.489 63 G N -0.292 108.414 108.800 -0.156 0.000 2.199 63 G HA2 -0.317 3.614 3.960 -0.048 0.000 0.254 63 G HA3 -0.317 3.614 3.960 -0.048 0.000 0.254 63 G C 0.617 175.214 174.900 -0.504 0.000 0.982 63 G CA 0.672 45.582 45.100 -0.317 0.000 0.632 63 G HN 0.564 nan 8.290 nan 0.000 0.529 64 H N -0.889 118.258 119.070 0.127 0.000 3.067 64 H HA 0.637 5.193 4.556 0.001 0.000 0.241 64 H C 1.300 176.742 175.328 0.189 0.000 0.961 64 H CA 1.264 57.458 56.048 0.243 0.000 1.123 64 H CB 0.737 30.585 29.762 0.143 0.000 1.448 64 H HN 1.047 nan 8.280 nan 0.000 0.457 65 A N 0.860 123.777 122.820 0.162 0.000 2.791 65 A HA 0.524 4.815 4.320 -0.048 0.000 0.309 65 A C -1.753 175.917 177.584 0.143 0.000 1.200 65 A CA -0.683 51.391 52.037 0.061 0.000 0.635 65 A CB 0.403 19.349 19.000 -0.090 0.000 1.393 65 A HN 0.108 nan 8.150 nan 0.000 0.557 66 F N -0.014 120.025 119.950 0.147 0.000 2.495 66 F HA 0.747 5.232 4.527 -0.070 0.000 0.327 66 F C -0.563 175.247 175.800 0.017 0.000 1.103 66 F CA -0.825 57.181 58.000 0.010 0.000 0.949 66 F CB 1.306 40.251 39.000 -0.093 0.000 1.142 66 F HN 0.470 nan 8.300 nan 0.000 0.457 67 N N 2.082 120.824 118.700 0.071 0.000 2.400 67 N HA 0.500 5.211 4.740 -0.048 0.000 0.288 67 N C -1.516 173.905 175.510 -0.147 0.000 1.024 67 N CA -0.987 52.042 53.050 -0.036 0.000 0.894 67 N CB 2.480 40.943 38.487 -0.041 0.000 1.173 67 N HN 0.437 nan 8.380 nan 0.000 0.487 68 V N 2.515 122.186 119.914 -0.406 0.000 2.368 68 V HA 0.132 4.223 4.120 -0.048 0.000 0.266 68 V C 0.093 175.943 176.094 -0.406 0.000 1.045 68 V CA -0.237 61.701 62.300 -0.602 0.000 0.899 68 V CB 0.467 31.607 31.823 -1.138 0.000 1.006 68 V HN 0.662 nan 8.190 nan 0.000 0.470 69 E N 4.057 124.069 120.200 -0.314 0.000 2.242 69 E HA 0.618 4.939 4.350 -0.048 0.000 0.275 69 E C -1.270 175.109 176.600 -0.370 0.000 1.002 69 E CA -0.376 55.921 56.400 -0.172 0.000 0.841 69 E CB 1.705 31.338 29.700 -0.110 0.000 1.109 69 E HN 0.498 nan 8.360 nan 0.000 0.394 70 F N 0.593 120.540 119.950 -0.004 0.000 2.561 70 F HA 0.176 4.675 4.527 -0.047 0.000 0.321 70 F C 0.182 176.011 175.800 0.048 0.000 1.065 70 F CA -1.082 56.937 58.000 0.031 0.000 0.934 70 F CB 1.355 40.368 39.000 0.023 0.000 1.215 70 F HN 0.297 nan 8.300 nan 0.000 0.471 71 D N 1.697 122.218 120.400 0.201 0.000 2.338 71 D HA 0.074 4.685 4.640 -0.048 0.000 0.255 71 D C -0.091 176.333 176.300 0.206 0.000 1.237 71 D CA -0.142 53.953 54.000 0.158 0.000 0.883 71 D CB 0.499 41.366 40.800 0.111 0.000 1.087 71 D HN 0.532 nan 8.370 nan 0.000 0.485 72 D N 1.088 121.626 120.400 0.231 0.000 2.525 72 D HA -0.042 4.569 4.640 -0.048 0.000 0.229 72 D C 0.850 177.326 176.300 0.293 0.000 1.202 72 D CA -0.246 53.922 54.000 0.281 0.000 0.828 72 D CB -0.311 40.770 40.800 0.470 0.000 1.008 72 D HN 0.184 nan 8.370 nan 0.000 0.493 73 S N -1.568 114.250 115.700 0.197 0.000 2.562 73 S HA 0.040 4.481 4.470 -0.048 0.000 0.221 73 S C 0.754 175.436 174.600 0.135 0.000 0.975 73 S CA -0.078 58.224 58.200 0.169 0.000 0.918 73 S CB 0.079 63.348 63.200 0.115 0.000 0.772 73 S HN 0.289 nan 8.310 nan 0.000 0.531 74 Q N -0.012 119.855 119.800 0.112 0.000 2.495 74 Q HA 0.418 4.729 4.340 -0.048 0.000 0.287 74 Q C -2.074 173.952 176.000 0.043 0.000 1.078 74 Q CA -0.692 55.154 55.803 0.071 0.000 0.793 74 Q CB 1.696 30.468 28.738 0.058 0.000 1.459 74 Q HN 0.043 nan 8.270 nan 0.000 0.422 75 D N 1.585 121.997 120.400 0.020 0.000 2.435 75 D HA 0.194 4.805 4.640 -0.048 0.000 0.230 75 D C -0.322 175.980 176.300 0.003 0.000 1.215 75 D CA 0.440 54.432 54.000 -0.014 0.000 0.947 75 D CB 0.559 41.342 40.800 -0.028 0.000 1.048 75 D HN 0.386 nan 8.370 nan 0.000 0.512 76 K N 0.877 121.283 120.400 0.010 0.000 2.602 76 K HA 0.387 4.678 4.320 -0.048 0.000 0.245 76 K C 0.170 176.800 176.600 0.049 0.000 1.288 76 K CA -0.420 55.888 56.287 0.034 0.000 0.782 76 K CB 0.256 32.791 32.500 0.058 0.000 1.694 76 K HN 0.181 nan 8.250 nan 0.000 0.384 77 A N 2.827 125.679 122.820 0.052 0.000 2.350 77 A HA 0.429 4.720 4.320 -0.048 0.000 0.293 77 A C -0.175 177.499 177.584 0.149 0.000 1.231 77 A CA -0.320 51.789 52.037 0.120 0.000 0.883 77 A CB -0.387 18.557 19.000 -0.093 0.000 1.133 77 A HN 0.207 nan 8.150 nan 0.000 0.533 78 V N 0.995 121.017 119.914 0.180 0.000 3.007 78 V HA 0.828 4.919 4.120 -0.048 0.000 0.311 78 V C -0.882 175.220 176.094 0.014 0.000 1.120 78 V CA -1.099 61.258 62.300 0.094 0.000 0.980 78 V CB 1.643 33.462 31.823 -0.007 0.000 1.033 78 V HN 0.767 nan 8.190 nan 0.000 0.429 79 L N 3.765 124.934 121.223 -0.090 0.000 2.322 79 L HA 0.872 5.184 4.340 -0.048 0.000 0.281 79 L C -0.206 176.551 176.870 -0.188 0.000 1.014 79 L CA 0.053 54.719 54.840 -0.289 0.000 0.815 79 L CB 1.259 42.892 42.059 -0.709 0.000 1.247 79 L HN 1.092 nan 8.230 nan 0.000 0.421 80 K N 3.181 123.470 120.400 -0.187 0.000 2.533 80 K HA 0.875 5.166 4.320 -0.048 0.000 0.284 80 K C -0.173 176.342 176.600 -0.142 0.000 1.025 80 K CA -0.437 55.780 56.287 -0.118 0.000 0.900 80 K CB 1.048 33.510 32.500 -0.064 0.000 1.519 80 K HN 0.958 nan 8.250 nan 0.000 0.432 81 G N -0.378 108.365 108.800 -0.095 0.000 2.642 81 G HA2 0.138 4.070 3.960 -0.048 0.000 0.231 81 G HA3 0.138 4.070 3.960 -0.048 0.000 0.231 81 G C 0.599 175.438 174.900 -0.103 0.000 1.338 81 G CA 0.697 45.750 45.100 -0.077 0.000 0.883 81 G HN 1.780 nan 8.290 nan 0.000 0.570 82 G N -0.661 108.116 108.800 -0.039 0.000 2.622 82 G HA2 -0.099 3.832 3.960 -0.048 0.000 0.307 82 G HA3 -0.099 3.832 3.960 -0.048 0.000 0.307 82 G C -0.283 174.622 174.900 0.009 0.000 1.226 82 G CA 1.821 46.936 45.100 0.024 0.000 0.997 82 G HN 1.571 nan 8.290 nan 0.000 0.551 83 P HA 0.235 nan 4.420 nan 0.000 0.249 83 P C 0.726 177.990 177.300 -0.060 0.000 1.229 83 P CA 0.354 63.442 63.100 -0.021 0.000 0.788 83 P CB 0.024 31.714 31.700 -0.016 0.000 1.072 84 L N 0.475 121.629 121.223 -0.115 0.000 2.350 84 L HA 0.324 4.635 4.340 -0.048 0.000 0.275 84 L C 0.274 177.154 176.870 0.017 0.000 1.099 84 L CA -0.403 54.380 54.840 -0.094 0.000 0.808 84 L CB 0.288 42.206 42.059 -0.236 0.000 1.149 84 L HN -0.277 nan 8.230 nan 0.000 0.442 85 D N 2.093 122.550 120.400 0.094 0.000 2.280 85 D HA 0.518 5.129 4.640 -0.048 0.000 0.236 85 D C 0.565 176.924 176.300 0.098 0.000 1.082 85 D CA 0.698 54.740 54.000 0.070 0.000 0.834 85 D CB 1.643 42.474 40.800 0.052 0.000 1.100 85 D HN 0.758 nan 8.370 nan 0.000 0.486 86 G N 2.587 111.409 108.800 0.036 0.000 2.553 86 G HA2 -0.199 3.733 3.960 -0.048 0.000 0.242 86 G HA3 -0.199 3.733 3.960 -0.048 0.000 0.242 86 G C -0.344 174.574 174.900 0.031 0.000 1.277 86 G CA -0.326 44.768 45.100 -0.010 0.000 0.910 86 G HN 0.536 nan 8.290 nan 0.000 0.576 87 T N 0.599 115.114 114.554 -0.065 0.000 2.807 87 T HA 0.630 4.952 4.350 -0.048 0.000 0.279 87 T C -1.290 173.321 174.700 -0.147 0.000 0.993 87 T CA -0.063 62.008 62.100 -0.049 0.000 0.970 87 T CB 1.384 70.187 68.868 -0.109 0.000 0.950 87 T HN 0.517 nan 8.240 nan 0.000 0.441 88 Y N 1.560 121.743 120.300 -0.196 0.000 2.376 88 Y HA 0.541 5.061 4.550 -0.049 0.000 0.340 88 Y C 0.463 176.233 175.900 -0.216 0.000 0.965 88 Y CA -1.103 56.872 58.100 -0.208 0.000 1.078 88 Y CB 1.478 39.843 38.460 -0.159 0.000 1.193 88 Y HN 0.400 nan 8.280 nan 0.000 0.452 89 R N 3.070 123.375 120.500 -0.325 0.000 2.346 89 R HA 0.485 4.796 4.340 -0.048 0.000 0.311 89 R C -1.124 175.059 176.300 -0.195 0.000 0.983 89 R CA -1.044 54.834 56.100 -0.372 0.000 0.880 89 R CB 0.835 30.614 30.300 -0.869 0.000 1.100 89 R HN 0.720 nan 8.270 nan 0.000 0.453 90 L N 5.541 126.736 121.223 -0.048 0.000 2.462 90 L HA 0.109 4.421 4.340 -0.048 0.000 0.272 90 L C 0.431 177.245 176.870 -0.092 0.000 1.166 90 L CA 0.853 55.536 54.840 -0.263 0.000 0.880 90 L CB 0.736 42.493 42.059 -0.503 0.000 1.142 90 L HN 0.867 nan 8.230 nan 0.000 0.473 91 I N 2.346 122.932 120.570 0.026 0.000 3.883 91 I HA 0.180 4.321 4.170 -0.048 0.000 0.305 91 I C -0.325 175.921 176.117 0.215 0.000 1.247 91 I CA 0.008 61.438 61.300 0.216 0.000 1.350 91 I CB 0.281 38.484 38.000 0.338 0.000 1.194 91 I HN 0.892 nan 8.210 nan 0.000 0.441 92 Q N 0.390 120.278 119.800 0.146 0.000 2.633 92 Q HA 0.402 4.713 4.340 -0.048 0.000 0.289 92 Q C -1.240 174.874 176.000 0.190 0.000 0.940 92 Q CA -0.819 55.108 55.803 0.206 0.000 0.785 92 Q CB 1.389 30.180 28.738 0.088 0.000 1.467 92 Q HN 0.149 nan 8.270 nan 0.000 0.401 93 F N -1.347 118.708 119.950 0.175 0.000 2.620 93 F HA 0.931 5.433 4.527 -0.041 0.000 0.320 93 F C -0.708 175.072 175.800 -0.033 0.000 1.069 93 F CA -0.638 57.352 58.000 -0.018 0.000 0.953 93 F CB 1.914 40.855 39.000 -0.099 0.000 1.322 93 F HN 0.893 nan 8.300 nan 0.000 0.479 94 H N -0.954 118.157 119.070 0.069 0.000 2.918 94 H HA 0.614 5.145 4.556 -0.042 0.000 0.303 94 H C -2.303 172.817 175.328 -0.347 0.000 1.380 94 H CA -1.161 54.781 56.048 -0.176 0.000 1.134 94 H CB 1.593 31.259 29.762 -0.160 0.000 1.842 94 H HN 0.661 nan 8.280 nan 0.000 0.533 95 F N -0.225 119.633 119.950 -0.153 0.000 2.611 95 F HA 0.502 4.996 4.527 -0.055 0.000 0.324 95 F C 0.189 175.990 175.800 0.002 0.000 1.061 95 F CA -0.680 57.331 58.000 0.018 0.000 0.954 95 F CB 1.854 40.954 39.000 0.167 0.000 1.301 95 F HN 0.413 nan 8.300 nan 0.000 0.482 96 H N -0.156 119.229 119.070 0.524 0.000 2.637 96 H HA 0.420 4.951 4.556 -0.042 0.000 0.363 96 H C -1.472 174.188 175.328 0.552 0.000 1.131 96 H CA -0.912 55.345 56.048 0.349 0.000 1.183 96 H CB 2.300 32.223 29.762 0.269 0.000 1.637 96 H HN 0.817 nan 8.280 nan 0.000 0.531 97 W N 1.035 122.573 121.300 0.398 0.000 2.988 97 W HA 0.646 5.266 4.660 -0.066 0.000 0.355 97 W C -0.924 175.801 176.519 0.345 0.000 1.233 97 W CA -1.337 56.207 57.345 0.331 0.000 1.176 97 W CB 0.461 30.142 29.460 0.368 0.000 1.477 97 W HN 0.711 nan 8.180 nan 0.000 0.582 98 G N -0.167 108.922 108.800 0.482 0.000 2.521 98 G HA2 0.419 4.350 3.960 -0.048 0.000 0.323 98 G HA3 0.419 4.350 3.960 -0.048 0.000 0.323 98 G C 0.334 175.463 174.900 0.383 0.000 1.211 98 G CA -0.391 44.942 45.100 0.387 0.000 0.979 98 G HN 0.970 nan 8.290 nan 0.000 0.490 99 S N -1.367 114.514 115.700 0.301 0.000 2.496 99 S HA 0.251 4.692 4.470 -0.048 0.000 0.224 99 S C 0.635 175.341 174.600 0.177 0.000 0.996 99 S CA 0.183 58.522 58.200 0.231 0.000 0.927 99 S CB -0.348 62.968 63.200 0.192 0.000 0.774 99 S HN 0.328 nan 8.310 nan 0.000 0.524 100 L N 0.415 121.735 121.223 0.163 0.000 2.415 100 L HA 0.483 4.794 4.340 -0.048 0.000 0.256 100 L C -0.222 176.701 176.870 0.089 0.000 1.010 100 L CA -0.900 54.004 54.840 0.107 0.000 0.826 100 L CB 1.582 43.694 42.059 0.088 0.000 1.405 100 L HN -0.212 nan 8.230 nan 0.000 0.410 101 D N 1.179 121.611 120.400 0.054 0.000 2.264 101 D HA -0.073 4.538 4.640 -0.048 0.000 0.208 101 D C 1.737 178.044 176.300 0.011 0.000 0.966 101 D CA 1.260 55.282 54.000 0.037 0.000 0.864 101 D CB 0.109 40.919 40.800 0.017 0.000 0.933 101 D HN 0.819 nan 8.370 nan 0.000 0.499 102 G N 0.026 108.825 108.800 -0.001 0.000 2.848 102 G HA2 -0.039 3.892 3.960 -0.048 0.000 0.208 102 G HA3 -0.039 3.892 3.960 -0.048 0.000 0.208 102 G C 0.466 175.319 174.900 -0.078 0.000 1.152 102 G CA 0.047 45.123 45.100 -0.040 0.000 0.789 102 G HN 0.359 nan 8.290 nan 0.000 0.531 103 Q N -3.437 116.319 119.800 -0.073 0.000 2.534 103 Q HA 0.587 4.899 4.340 -0.048 0.000 0.290 103 Q C 0.071 175.929 176.000 -0.236 0.000 0.991 103 Q CA -0.506 55.160 55.803 -0.229 0.000 0.783 103 Q CB 1.446 30.092 28.738 -0.155 0.000 1.470 103 Q HN 0.391 nan 8.270 nan 0.000 0.406 104 G N 0.489 108.893 108.800 -0.661 0.000 3.110 104 G HA2 -0.162 3.769 3.960 -0.048 0.000 0.205 104 G HA3 -0.162 3.769 3.960 -0.048 0.000 0.205 104 G C 0.070 174.807 174.900 -0.273 0.000 1.019 104 G CA 0.100 44.960 45.100 -0.400 0.000 0.826 104 G HN 1.111 nan 8.290 nan 0.000 0.481 105 S N 0.373 115.959 115.700 -0.191 0.000 2.603 105 S HA 0.626 5.067 4.470 -0.048 0.000 0.268 105 S C 0.825 175.415 174.600 -0.017 0.000 1.317 105 S CA 0.530 58.787 58.200 0.095 0.000 1.012 105 S CB 2.123 65.541 63.200 0.362 0.000 0.926 105 S HN 0.342 nan 8.310 nan 0.000 0.539 106 E N 0.661 120.959 120.200 0.163 0.000 2.057 106 E HA 0.042 4.363 4.350 -0.048 0.000 0.191 106 E C -0.096 176.486 176.600 -0.030 0.000 0.959 106 E CA 0.389 56.836 56.400 0.078 0.000 0.828 106 E CB -0.289 29.403 29.700 -0.014 0.000 0.800 106 E HN 0.775 nan 8.360 nan 0.000 0.460 107 H N 0.828 120.004 119.070 0.176 0.000 2.771 107 H HA 0.085 4.612 4.556 -0.048 0.000 0.364 107 H C 0.168 175.650 175.328 0.256 0.000 1.133 107 H CA 0.640 56.804 56.048 0.194 0.000 1.423 107 H CB 0.705 30.625 29.762 0.264 0.000 1.425 107 H HN 0.075 nan 8.280 nan 0.000 0.606 108 T N -1.285 113.388 114.554 0.197 0.000 2.916 108 T HA 0.628 4.949 4.350 -0.048 0.000 0.292 108 T C -0.856 173.825 174.700 -0.031 0.000 1.064 108 T CA -1.031 61.085 62.100 0.026 0.000 1.011 108 T CB 1.289 70.124 68.868 -0.055 0.000 1.152 108 T HN 0.280 nan 8.240 nan 0.000 0.510 109 V N 2.311 122.146 119.914 -0.131 0.000 2.380 109 V HA 0.350 4.441 4.120 -0.048 0.000 0.286 109 V C -0.604 175.402 176.094 -0.147 0.000 1.015 109 V CA -0.666 61.533 62.300 -0.169 0.000 0.834 109 V CB 0.788 32.552 31.823 -0.098 0.000 1.009 109 V HN 1.115 nan 8.190 nan 0.000 0.428 110 D N 4.857 125.172 120.400 -0.142 0.000 2.708 110 D HA -0.181 4.431 4.640 -0.048 0.000 0.236 110 D C 1.069 177.320 176.300 -0.082 0.000 1.146 110 D CA 0.971 54.920 54.000 -0.085 0.000 0.662 110 D CB -0.432 40.343 40.800 -0.042 0.000 1.059 110 D HN 0.812 nan 8.370 nan 0.000 0.428 111 K N -2.741 117.602 120.400 -0.094 0.000 3.547 111 K HA -0.251 4.041 4.320 -0.048 0.000 0.309 111 K C 0.569 177.095 176.600 -0.123 0.000 1.324 111 K CA 1.225 57.459 56.287 -0.088 0.000 0.988 111 K CB -1.252 31.210 32.500 -0.063 0.000 1.261 111 K HN 0.565 nan 8.250 nan 0.000 0.444 112 K N 2.528 122.827 120.400 -0.169 0.000 2.339 112 K HA 0.116 4.407 4.320 -0.048 0.000 0.286 112 K C -0.419 175.995 176.600 -0.309 0.000 1.050 112 K CA 0.142 56.273 56.287 -0.260 0.000 0.956 112 K CB 0.475 32.769 32.500 -0.343 0.000 0.990 112 K HN -0.005 nan 8.250 nan 0.000 0.475 113 K N 3.677 123.896 120.400 -0.302 0.000 2.183 113 K HA 0.167 4.458 4.320 -0.048 0.000 0.274 113 K C -0.743 175.656 176.600 -0.334 0.000 1.009 113 K CA -0.527 55.591 56.287 -0.282 0.000 0.888 113 K CB 0.800 33.120 32.500 -0.299 0.000 1.078 113 K HN 0.384 nan 8.250 nan 0.000 0.459 114 Y N 0.138 120.315 120.300 -0.204 0.000 2.334 114 Y HA 0.131 4.652 4.550 -0.049 0.000 0.325 114 Y C 1.500 177.375 175.900 -0.042 0.000 1.308 114 Y CA -0.071 57.965 58.100 -0.106 0.000 1.389 114 Y CB 0.923 39.358 38.460 -0.042 0.000 1.328 114 Y HN 0.733 nan 8.280 nan 0.000 0.532 115 A N 0.847 123.788 122.820 0.203 0.000 2.015 115 A HA 0.353 4.644 4.320 -0.048 0.000 0.219 115 A C 0.793 178.512 177.584 0.225 0.000 1.163 115 A CA 1.592 53.716 52.037 0.145 0.000 0.646 115 A CB -0.539 18.530 19.000 0.115 0.000 0.806 115 A HN 0.757 nan 8.150 nan 0.000 0.448 116 A N -1.797 121.208 122.820 0.308 0.000 2.540 116 A HA 0.665 4.956 4.320 -0.048 0.000 0.291 116 A C -1.063 176.781 177.584 0.434 0.000 1.083 116 A CA -0.178 52.110 52.037 0.417 0.000 0.650 116 A CB 0.693 19.981 19.000 0.480 0.000 1.292 116 A HN 0.227 nan 8.150 nan 0.000 0.435 117 E N -0.080 120.393 120.200 0.456 0.000 2.291 117 E HA 0.492 4.814 4.350 -0.048 0.000 0.276 117 E C -2.052 174.648 176.600 0.166 0.000 0.896 117 E CA -0.636 55.940 56.400 0.294 0.000 0.774 117 E CB 1.750 31.599 29.700 0.248 0.000 1.227 117 E HN 0.801 nan 8.360 nan 0.000 0.413 118 L N 4.526 125.774 121.223 0.041 0.000 2.307 118 L HA 0.433 4.744 4.340 -0.048 0.000 0.282 118 L C -1.439 175.336 176.870 -0.158 0.000 1.051 118 L CA -0.040 54.617 54.840 -0.306 0.000 0.804 118 L CB 0.953 42.837 42.059 -0.292 0.000 1.197 118 L HN 0.631 nan 8.230 nan 0.000 0.431 119 H N 5.538 124.435 119.070 -0.289 0.000 2.708 119 H HA 0.459 4.986 4.556 -0.049 0.000 0.320 119 H C -1.044 174.151 175.328 -0.222 0.000 0.991 119 H CA -0.840 55.101 56.048 -0.178 0.000 1.243 119 H CB 1.352 31.002 29.762 -0.186 0.000 1.446 119 H HN 0.500 nan 8.280 nan 0.000 0.502 120 L N 4.643 125.897 121.223 0.052 0.000 2.262 120 L HA 0.282 4.593 4.340 -0.048 0.000 0.288 120 L C -0.444 176.374 176.870 -0.088 0.000 1.035 120 L CA -0.688 54.153 54.840 0.001 0.000 0.820 120 L CB 1.144 43.253 42.059 0.083 0.000 1.204 120 L HN 0.353 nan 8.230 nan 0.000 0.424 121 V N 2.892 122.715 119.914 -0.152 0.000 2.394 121 V HA 0.407 4.498 4.120 -0.048 0.000 0.282 121 V C -0.555 175.435 176.094 -0.174 0.000 1.031 121 V CA -0.634 61.650 62.300 -0.027 0.000 0.881 121 V CB 1.076 32.998 31.823 0.164 0.000 0.982 121 V HN 0.649 nan 8.190 nan 0.000 0.451 122 H N 3.227 122.389 119.070 0.152 0.000 2.768 122 H HA 0.637 5.166 4.556 -0.045 0.000 0.371 122 H C -0.841 174.696 175.328 0.348 0.000 1.151 122 H CA -0.689 55.462 56.048 0.172 0.000 1.165 122 H CB 1.609 31.422 29.762 0.084 0.000 1.722 122 H HN 0.780 nan 8.280 nan 0.000 0.543 123 W N 1.156 122.672 121.300 0.360 0.000 2.761 123 W HA 0.450 5.080 4.660 -0.049 0.000 0.340 123 W C -0.748 175.776 176.519 0.008 0.000 1.072 123 W CA -0.891 56.590 57.345 0.226 0.000 1.215 123 W CB 1.014 30.598 29.460 0.206 0.000 1.420 123 W HN 0.455 nan 8.180 nan 0.000 0.519 124 N N 2.845 121.520 118.700 -0.042 0.000 2.431 124 N HA 0.034 4.745 4.740 -0.048 0.000 0.265 124 N C 0.495 175.884 175.510 -0.201 0.000 1.184 124 N CA 0.428 53.059 53.050 -0.700 0.000 0.943 124 N CB 0.987 39.092 38.487 -0.636 0.000 1.080 124 N HN 0.534 nan 8.380 nan 0.000 0.477 128 Y N 1.780 122.117 120.300 0.062 0.000 2.457 128 Y HA 0.366 4.887 4.550 -0.048 0.000 0.263 128 Y C 1.764 177.696 175.900 0.052 0.000 1.164 128 Y CA 0.534 58.658 58.100 0.040 0.000 1.274 128 Y CB 1.047 39.508 38.460 0.000 0.000 1.097 128 Y HN 0.487 nan 8.280 nan 0.000 0.523 129 G N 0.736 109.690 108.800 0.257 0.000 2.640 129 G HA2 -0.346 3.586 3.960 -0.048 0.000 0.226 129 G HA3 -0.346 3.586 3.960 -0.048 0.000 0.226 129 G C -0.018 174.851 174.900 -0.053 0.000 1.222 129 G CA 0.605 45.804 45.100 0.165 0.000 0.729 129 G HN 0.537 nan 8.290 nan 0.000 0.516 130 D N -2.190 117.984 120.400 -0.377 0.000 2.643 130 D HA 0.580 5.191 4.640 -0.048 0.000 0.283 130 D C 0.612 176.372 176.300 -0.900 0.000 1.242 130 D CA -0.267 53.186 54.000 -0.913 0.000 0.863 130 D CB 0.090 40.663 40.800 -0.378 0.000 1.382 130 D HN 0.269 nan 8.370 nan 0.000 0.444 131 F N 0.754 120.003 119.950 -1.168 0.000 2.134 131 F HA 0.087 4.589 4.527 -0.042 0.000 0.299 131 F C 2.142 177.760 175.800 -0.303 0.000 1.097 131 F CA 2.264 59.862 58.000 -0.670 0.000 1.264 131 F CB -0.334 38.353 39.000 -0.522 0.000 1.001 131 F HN 0.514 nan 8.300 nan 0.000 0.479 132 G N 0.145 108.888 108.800 -0.094 0.000 2.422 132 G HA2 -0.233 3.698 3.960 -0.048 0.000 0.218 132 G HA3 -0.233 3.698 3.960 -0.048 0.000 0.218 132 G C 1.621 176.413 174.900 -0.179 0.000 1.146 132 G CA 0.697 45.743 45.100 -0.090 0.000 0.769 132 G HN 0.169 nan 8.290 nan 0.000 0.547 133 K N 0.991 121.285 120.400 -0.176 0.000 2.167 133 K HA 0.253 4.544 4.320 -0.048 0.000 0.203 133 K C 2.696 179.149 176.600 -0.245 0.000 1.052 133 K CA 0.896 57.087 56.287 -0.160 0.000 0.956 133 K CB -0.831 31.624 32.500 -0.076 0.000 0.735 133 K HN 0.237 nan 8.250 nan 0.000 0.451 134 A N 1.070 123.748 122.820 -0.237 0.000 1.972 134 A HA -0.112 4.179 4.320 -0.048 0.000 0.219 134 A C 1.951 179.321 177.584 -0.358 0.000 1.169 134 A CA 1.739 53.636 52.037 -0.234 0.000 0.635 134 A CB -0.694 18.292 19.000 -0.023 0.000 0.810 134 A HN 0.147 nan 8.150 nan 0.000 0.446 135 V N -2.798 116.858 119.914 -0.430 0.000 3.636 135 V HA 0.054 4.145 4.120 -0.048 0.000 0.279 135 V C 0.998 176.947 176.094 -0.242 0.000 1.263 135 V CA 1.089 63.174 62.300 -0.359 0.000 1.182 135 V CB -0.923 30.647 31.823 -0.421 0.000 0.955 135 V HN 0.588 nan 8.190 nan 0.000 0.443 136 Q N 0.302 119.945 119.800 -0.261 0.000 2.220 136 Q HA 0.313 4.624 4.340 -0.048 0.000 0.205 136 Q C -0.271 175.576 176.000 -0.255 0.000 0.865 136 Q CA -0.052 55.625 55.803 -0.210 0.000 0.960 136 Q CB 0.540 29.168 28.738 -0.185 0.000 1.097 136 Q HN 0.653 nan 8.270 nan 0.000 0.493 137 Q N -0.161 119.446 119.800 -0.322 0.000 2.394 137 Q HA 0.264 4.575 4.340 -0.048 0.000 0.273 137 Q C -2.152 173.745 176.000 -0.171 0.000 1.089 137 Q CA -2.242 53.351 55.803 -0.350 0.000 0.812 137 Q CB 1.452 29.707 28.738 -0.805 0.000 1.353 137 Q HN -0.126 nan 8.270 nan 0.000 0.438 138 P HA -0.076 nan 4.420 nan 0.000 0.229 138 P C 0.064 177.381 177.300 0.028 0.000 1.160 138 P CA 1.093 64.183 63.100 -0.016 0.000 0.777 138 P CB 0.355 32.059 31.700 0.007 0.000 0.814 139 D N -1.633 118.812 120.400 0.075 0.000 2.788 139 D HA 0.159 4.770 4.640 -0.048 0.000 0.289 139 D C 1.440 177.911 176.300 0.285 0.000 1.340 139 D CA -0.586 53.522 54.000 0.179 0.000 0.831 139 D CB -0.850 40.079 40.800 0.214 0.000 1.103 139 D HN -0.023 nan 8.370 nan 0.000 0.476 140 G N 0.157 109.039 108.800 0.137 0.000 2.421 140 G HA2 0.135 4.066 3.960 -0.048 0.000 0.217 140 G HA3 0.135 4.066 3.960 -0.048 0.000 0.217 140 G C 0.609 175.657 174.900 0.247 0.000 1.143 140 G CA 0.337 45.525 45.100 0.146 0.000 0.784 140 G HN 0.308 nan 8.290 nan 0.000 0.541 141 L N -0.529 120.830 121.223 0.227 0.000 2.333 141 L HA 0.756 5.068 4.340 -0.048 0.000 0.263 141 L C -0.707 176.225 176.870 0.103 0.000 1.014 141 L CA -1.185 53.794 54.840 0.232 0.000 0.820 141 L CB 2.504 44.585 42.059 0.037 0.000 1.352 141 L HN 0.023 nan 8.230 nan 0.000 0.421 142 A N 1.617 124.436 122.820 -0.002 0.000 2.359 142 A HA 0.763 5.054 4.320 -0.048 0.000 0.303 142 A C -1.209 176.231 177.584 -0.240 0.000 1.066 142 A CA -0.450 51.364 52.037 -0.372 0.000 0.730 142 A CB 1.682 20.205 19.000 -0.795 0.000 1.211 142 A HN 0.328 nan 8.150 nan 0.000 0.439 143 V N 3.203 122.795 119.914 -0.536 0.000 2.384 143 V HA 0.393 4.484 4.120 -0.048 0.000 0.287 143 V C -0.528 175.361 176.094 -0.342 0.000 1.020 143 V CA -0.512 61.475 62.300 -0.521 0.000 0.850 143 V CB 1.364 32.481 31.823 -1.177 0.000 0.987 143 V HN 0.811 nan 8.190 nan 0.000 0.436 144 L N 5.309 126.501 121.223 -0.051 0.000 2.260 144 L HA 0.783 5.094 4.340 -0.048 0.000 0.289 144 L C 0.567 177.504 176.870 0.112 0.000 1.057 144 L CA 0.429 55.270 54.840 0.002 0.000 0.811 144 L CB 0.692 42.779 42.059 0.047 0.000 1.184 144 L HN 0.704 nan 8.230 nan 0.000 0.429 145 G N 6.331 115.228 108.800 0.161 0.000 2.379 145 G HA2 0.651 4.582 3.960 -0.048 0.000 0.327 145 G HA3 0.651 4.582 3.960 -0.048 0.000 0.327 145 G C -0.951 173.911 174.900 -0.063 0.000 1.145 145 G CA -0.455 44.779 45.100 0.223 0.000 0.905 145 G HN 0.594 nan 8.290 nan 0.000 0.466 146 I N 1.541 122.051 120.570 -0.100 0.000 2.499 146 I HA 0.298 4.439 4.170 -0.048 0.000 0.288 146 I C -0.828 175.191 176.117 -0.163 0.000 1.048 146 I CA -0.659 60.547 61.300 -0.157 0.000 1.062 146 I CB 2.119 40.098 38.000 -0.034 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.803 125.718 119.950 -0.059 0.000 2.418 147 F HA 0.382 4.880 4.527 -0.049 0.000 0.341 147 F C -0.008 175.728 175.800 -0.107 0.000 1.120 147 F CA -0.307 57.568 58.000 -0.208 0.000 1.232 147 F CB 0.559 39.039 39.000 -0.867 0.000 1.175 147 F HN 0.149 nan 8.300 nan 0.000 0.569 148 L N 2.975 124.339 121.223 0.235 0.000 2.341 148 L HA 0.447 4.758 4.340 -0.048 0.000 0.278 148 L C -0.331 176.688 176.870 0.249 0.000 1.005 148 L CA -0.742 54.222 54.840 0.206 0.000 0.818 148 L CB 1.774 43.967 42.059 0.223 0.000 1.259 148 L HN 0.597 nan 8.230 nan 0.000 0.418 149 K N 1.806 122.330 120.400 0.206 0.000 2.281 149 K HA 0.814 5.105 4.320 -0.048 0.000 0.242 149 K C -1.189 175.466 176.600 0.092 0.000 0.971 149 K CA -0.916 55.493 56.287 0.204 0.000 0.834 149 K CB 2.018 34.663 32.500 0.241 0.000 1.181 149 K HN 0.171 nan 8.250 nan 0.000 0.435 150 V N 1.649 121.597 119.914 0.057 0.000 2.432 150 V HA 0.494 4.585 4.120 -0.048 0.000 0.275 150 V C 0.484 176.587 176.094 0.014 0.000 1.043 150 V CA 0.618 62.925 62.300 0.011 0.000 0.925 150 V CB 0.376 32.196 31.823 -0.005 0.000 0.985 150 V HN 1.109 nan 8.190 nan 0.000 0.466 151 G N 3.498 112.301 108.800 0.004 0.000 3.074 151 G HA2 0.192 4.123 3.960 -0.048 0.000 0.127 151 G HA3 0.192 4.123 3.960 -0.048 0.000 0.127 151 G C -0.183 174.716 174.900 -0.001 0.000 1.216 151 G CA -0.146 44.957 45.100 0.006 0.000 1.390 151 G HN 0.518 nan 8.290 nan 0.000 0.676 152 S N 0.908 116.612 115.700 0.005 0.000 2.579 152 S HA 0.554 4.995 4.470 -0.048 0.000 0.275 152 S C 0.787 175.387 174.600 -0.001 0.000 1.345 152 S CA 0.225 58.427 58.200 0.003 0.000 1.031 152 S CB 1.043 64.248 63.200 0.010 0.000 0.892 152 S HN 1.146 nan 8.310 nan 0.000 0.529 153 A N 2.152 124.969 122.820 -0.005 0.000 2.425 153 A HA 0.359 4.650 4.320 -0.048 0.000 0.242 153 A C 0.187 177.779 177.584 0.012 0.000 1.077 153 A CA -0.073 51.960 52.037 -0.007 0.000 0.781 153 A CB 0.054 19.051 19.000 -0.005 0.000 1.020 153 A HN 0.572 nan 8.150 nan 0.000 0.494 154 K N 2.387 122.799 120.400 0.020 0.000 2.292 154 K HA 0.447 4.739 4.320 -0.048 0.000 0.270 154 K C -2.283 174.357 176.600 0.066 0.000 1.062 154 K CA -2.205 54.112 56.287 0.051 0.000 0.916 154 K CB 1.059 33.603 32.500 0.074 0.000 1.166 154 K HN 0.276 nan 8.250 nan 0.000 0.458 155 P HA -0.088 nan 4.420 nan 0.000 0.216 155 P C 0.851 178.213 177.300 0.104 0.000 1.150 155 P CA 1.024 64.164 63.100 0.066 0.000 0.837 155 P CB 0.304 32.031 31.700 0.045 0.000 0.786 156 G N -0.669 108.202 108.800 0.118 0.000 2.598 156 G HA2 -0.170 3.762 3.960 -0.048 0.000 0.215 156 G HA3 -0.170 3.762 3.960 -0.048 0.000 0.215 156 G C 1.260 176.366 174.900 0.342 0.000 1.131 156 G CA 0.122 45.322 45.100 0.166 0.000 0.785 156 G HN 0.236 nan 8.290 nan 0.000 0.539 157 L N -0.196 121.199 121.223 0.287 0.000 2.446 157 L HA 0.282 4.593 4.340 -0.048 0.000 0.219 157 L C 2.474 179.507 176.870 0.272 0.000 1.116 157 L CA 1.057 56.098 54.840 0.335 0.000 0.844 157 L CB 0.050 42.240 42.059 0.217 0.000 0.970 157 L HN 0.201 nan 8.230 nan 0.000 0.457 158 Q N 0.112 120.036 119.800 0.207 0.000 2.124 158 Q HA -0.203 4.108 4.340 -0.048 0.000 0.202 158 Q C 2.089 178.196 176.000 0.179 0.000 0.977 158 Q CA 1.759 57.647 55.803 0.141 0.000 0.850 158 Q CB -0.055 28.741 28.738 0.096 0.000 0.901 158 Q HN 0.446 nan 8.270 nan 0.000 0.429 159 K N -0.958 119.611 120.400 0.282 0.000 2.147 159 K HA -0.102 4.189 4.320 -0.048 0.000 0.205 159 K C 1.921 178.734 176.600 0.355 0.000 1.049 159 K CA 1.284 57.762 56.287 0.318 0.000 0.936 159 K CB -0.036 32.707 32.500 0.404 0.000 0.722 159 K HN 0.083 nan 8.250 nan 0.000 0.446 160 V N 0.766 120.855 119.914 0.291 0.000 2.270 160 V HA -0.229 3.862 4.120 -0.048 0.000 0.245 160 V C 2.243 178.262 176.094 -0.126 0.000 1.043 160 V CA 1.514 63.813 62.300 -0.002 0.000 1.014 160 V CB -0.313 31.539 31.823 0.048 0.000 0.645 160 V HN 0.072 nan 8.190 nan 0.000 0.447 161 V N 0.838 120.750 119.914 -0.004 0.000 2.332 161 V HA -0.279 3.812 4.120 -0.048 0.000 0.248 161 V C 2.155 178.201 176.094 -0.080 0.000 1.055 161 V CA 2.290 64.560 62.300 -0.049 0.000 1.038 161 V CB -0.794 31.028 31.823 -0.001 0.000 0.651 161 V HN 0.666 nan 8.190 nan 0.000 0.450 162 D N -0.709 119.681 120.400 -0.016 0.000 2.312 162 D HA -0.079 4.532 4.640 -0.048 0.000 0.211 162 D C 1.840 178.121 176.300 -0.032 0.000 0.964 162 D CA 0.934 54.929 54.000 -0.008 0.000 0.877 162 D CB 0.245 41.069 40.800 0.040 0.000 0.924 162 D HN 0.436 nan 8.370 nan 0.000 0.515 163 V N 0.793 120.663 119.914 -0.074 0.000 3.650 163 V HA 0.033 4.124 4.120 -0.048 0.000 0.271 163 V C 2.033 177.992 176.094 -0.226 0.000 1.281 163 V CA 0.216 62.449 62.300 -0.112 0.000 1.120 163 V CB -0.110 31.661 31.823 -0.086 0.000 0.856 163 V HN 0.098 nan 8.190 nan 0.000 0.443 164 L N 0.427 121.476 121.223 -0.291 0.000 2.201 164 L HA -0.106 4.205 4.340 -0.048 0.000 0.212 164 L C 2.132 178.877 176.870 -0.209 0.000 1.105 164 L CA 1.501 56.133 54.840 -0.346 0.000 0.775 164 L CB -0.694 41.124 42.059 -0.401 0.000 0.913 164 L HN 0.435 nan 8.230 nan 0.000 0.440 165 D N -0.676 119.641 120.400 -0.138 0.000 2.263 165 D HA -0.167 4.444 4.640 -0.048 0.000 0.208 165 D C 2.129 178.378 176.300 -0.085 0.000 0.971 165 D CA 1.370 55.314 54.000 -0.093 0.000 0.867 165 D CB -0.323 40.439 40.800 -0.063 0.000 0.929 165 D HN 0.372 nan 8.370 nan 0.000 0.492 166 S N 0.247 115.888 115.700 -0.098 0.000 2.527 166 S HA 0.007 4.448 4.470 -0.048 0.000 0.222 166 S C 1.376 175.922 174.600 -0.090 0.000 0.985 166 S CA -0.275 57.878 58.200 -0.079 0.000 0.921 166 S CB -0.719 62.443 63.200 -0.064 0.000 0.772 166 S HN 0.505 nan 8.310 nan 0.000 0.529 167 I N -2.165 118.331 120.570 -0.124 0.000 3.176 167 I HA 0.515 4.657 4.170 -0.048 0.000 0.339 167 I C 0.976 177.037 176.117 -0.093 0.000 1.505 167 I CA -0.744 60.487 61.300 -0.115 0.000 0.969 167 I CB 0.501 38.407 38.000 -0.156 0.000 1.636 167 I HN -0.054 nan 8.210 nan 0.000 0.523 168 K N 1.665 122.021 120.400 -0.073 0.000 2.097 168 K HA -0.027 4.265 4.320 -0.048 0.000 0.206 168 K C 0.652 177.232 176.600 -0.033 0.000 1.049 168 K CA 1.807 58.060 56.287 -0.056 0.000 0.933 168 K CB 0.145 32.621 32.500 -0.041 0.000 0.717 168 K HN 0.693 nan 8.250 nan 0.000 0.442 169 T N -1.583 112.954 114.554 -0.028 0.000 2.932 169 T HA 0.251 4.572 4.350 -0.048 0.000 0.289 169 T C -0.701 173.987 174.700 -0.020 0.000 1.039 169 T CA -1.104 60.987 62.100 -0.016 0.000 1.024 169 T CB 1.948 70.809 68.868 -0.012 0.000 1.090 169 T HN 0.052 nan 8.240 nan 0.000 0.496 170 K N 0.182 120.572 120.400 -0.016 0.000 2.511 170 K HA 0.300 4.591 4.320 -0.048 0.000 0.280 170 K C 1.417 177.996 176.600 -0.034 0.000 1.008 170 K CA 1.401 57.668 56.287 -0.034 0.000 1.050 170 K CB -0.625 31.844 32.500 -0.051 0.000 0.889 170 K HN 1.125 nan 8.250 nan 0.000 0.484 171 G N 3.188 111.967 108.800 -0.036 0.000 2.234 171 G HA2 -0.265 3.666 3.960 -0.048 0.000 0.235 171 G HA3 -0.265 3.666 3.960 -0.048 0.000 0.235 171 G C -0.227 174.654 174.900 -0.031 0.000 0.997 171 G CA 0.071 45.152 45.100 -0.032 0.000 0.623 171 G HN 0.602 nan 8.290 nan 0.000 0.514 172 K N 1.512 121.892 120.400 -0.034 0.000 2.298 172 K HA 0.526 4.817 4.320 -0.048 0.000 0.280 172 K C 0.493 177.063 176.600 -0.049 0.000 1.032 172 K CA 0.581 56.844 56.287 -0.040 0.000 0.958 172 K CB 1.035 33.509 32.500 -0.044 0.000 0.978 172 K HN 0.503 nan 8.250 nan 0.000 0.472 173 S N 0.550 116.220 115.700 -0.050 0.000 2.634 173 S HA 0.858 5.299 4.470 -0.048 0.000 0.296 173 S C -1.118 173.447 174.600 -0.058 0.000 1.104 173 S CA -1.029 57.134 58.200 -0.060 0.000 0.920 173 S CB 2.148 65.318 63.200 -0.050 0.000 1.111 173 S HN 0.628 nan 8.310 nan 0.000 0.493 174 A N 0.671 123.453 122.820 -0.062 0.000 2.572 174 A HA 0.696 4.987 4.320 -0.048 0.000 0.295 174 A C -1.192 176.399 177.584 0.011 0.000 1.072 174 A CA -0.773 51.246 52.037 -0.030 0.000 0.691 174 A CB 0.993 19.971 19.000 -0.038 0.000 1.291 174 A HN 0.826 nan 8.150 nan 0.000 0.404 175 D N -0.173 120.248 120.400 0.035 0.000 2.472 175 D HA 0.368 4.979 4.640 -0.048 0.000 0.237 175 D C -0.920 175.484 176.300 0.174 0.000 1.141 175 D CA 1.661 55.697 54.000 0.061 0.000 0.875 175 D CB 0.177 40.999 40.800 0.035 0.000 1.192 175 D HN 0.329 nan 8.370 nan 0.000 0.450 176 F N 2.403 122.301 119.950 -0.086 0.000 2.824 176 F HA 0.153 4.659 4.527 -0.035 0.000 0.368 176 F C -0.362 175.393 175.800 -0.074 0.000 1.398 176 F CA -0.458 57.489 58.000 -0.090 0.000 1.142 176 F CB 0.203 39.111 39.000 -0.154 0.000 1.997 176 F HN 0.224 nan 8.300 nan 0.000 0.598 177 T N -1.687 112.777 114.554 -0.150 0.000 2.874 177 T HA 0.346 4.668 4.350 -0.048 0.000 0.281 177 T C 0.521 175.110 174.700 -0.186 0.000 0.994 177 T CA -0.101 61.918 62.100 -0.136 0.000 1.015 177 T CB 1.222 70.047 68.868 -0.071 0.000 1.028 177 T HN 0.466 nan 8.240 nan 0.000 0.523 178 N N -1.497 117.147 118.700 -0.093 0.000 2.741 178 N HA -0.184 4.527 4.740 -0.048 0.000 0.250 178 N C -0.939 174.533 175.510 -0.063 0.000 1.115 178 N CA 0.565 53.577 53.050 -0.064 0.000 0.724 178 N CB -1.794 36.652 38.487 -0.068 0.000 1.090 178 N HN 0.656 nan 8.380 nan 0.000 0.558 179 F N 1.511 121.343 119.950 -0.198 0.000 2.404 179 F HA 0.379 4.882 4.527 -0.040 0.000 0.345 179 F C 0.106 175.985 175.800 0.132 0.000 1.110 179 F CA -0.977 56.961 58.000 -0.104 0.000 1.130 179 F CB 0.870 39.780 39.000 -0.149 0.000 1.129 179 F HN -0.064 nan 8.300 nan 0.000 0.500 180 D N 8.318 128.215 120.400 -0.839 0.000 2.412 180 D HA 0.269 4.880 4.640 -0.048 0.000 0.224 180 D C -1.841 174.153 176.300 -0.510 0.000 1.093 180 D CA -2.362 51.378 54.000 -0.434 0.000 0.850 180 D CB 1.732 42.358 40.800 -0.291 0.000 1.046 180 D HN 0.310 nan 8.370 nan 0.000 0.507 181 P HA -0.039 nan 4.420 nan 0.000 0.237 181 P C 1.014 178.371 177.300 0.095 0.000 1.178 181 P CA 0.226 63.381 63.100 0.092 0.000 0.766 181 P CB 0.459 32.189 31.700 0.049 0.000 0.876 182 R N -0.009 120.547 120.500 0.093 0.000 2.159 182 R HA -0.045 4.266 4.340 -0.048 0.000 0.237 182 R C 2.345 178.665 176.300 0.034 0.000 1.131 182 R CA 1.417 57.575 56.100 0.096 0.000 0.982 182 R CB -1.010 29.325 30.300 0.059 0.000 0.868 182 R HN 0.239 nan 8.270 nan 0.000 0.453 183 G N 0.035 108.824 108.800 -0.019 0.000 3.026 183 G HA2 -0.003 3.928 3.960 -0.048 0.000 0.208 183 G HA3 -0.003 3.928 3.960 -0.048 0.000 0.208 183 G C 1.022 175.968 174.900 0.077 0.000 1.169 183 G CA -0.084 45.020 45.100 0.008 0.000 0.788 183 G HN 0.160 nan 8.290 nan 0.000 0.533 184 L N -0.061 121.216 121.223 0.089 0.000 2.693 184 L HA 0.401 4.712 4.340 -0.048 0.000 0.235 184 L C 0.410 177.319 176.870 0.066 0.000 1.127 184 L CA -0.098 54.805 54.840 0.104 0.000 0.914 184 L CB 0.193 42.288 42.059 0.060 0.000 1.193 184 L HN 0.066 nan 8.230 nan 0.000 0.502 185 L N 1.331 122.583 121.223 0.048 0.000 2.357 185 L HA 0.416 4.727 4.340 -0.048 0.000 0.273 185 L C -1.912 174.968 176.870 0.017 0.000 1.080 185 L CA -1.849 53.006 54.840 0.024 0.000 0.803 185 L CB 0.809 42.871 42.059 0.004 0.000 1.174 185 L HN -0.162 nan 8.230 nan 0.000 0.443 186 P HA 0.064 nan 4.420 nan 0.000 0.279 186 P C 0.161 177.453 177.300 -0.014 0.000 1.282 186 P CA -0.405 62.697 63.100 0.002 0.000 0.788 186 P CB 1.070 32.770 31.700 0.000 0.000 1.139 187 E N -0.130 120.059 120.200 -0.018 0.000 2.047 187 E HA -0.086 4.235 4.350 -0.048 0.000 0.191 187 E C 0.608 177.184 176.600 -0.039 0.000 0.987 187 E CA 0.718 57.102 56.400 -0.026 0.000 0.799 187 E CB -0.113 29.572 29.700 -0.026 0.000 0.752 187 E HN 0.377 nan 8.360 nan 0.000 0.449 188 S N -0.511 115.158 115.700 -0.051 0.000 2.554 188 S HA 0.229 4.671 4.470 -0.048 0.000 0.278 188 S C 0.513 175.078 174.600 -0.058 0.000 1.242 188 S CA -0.609 57.551 58.200 -0.068 0.000 1.051 188 S CB 0.938 64.073 63.200 -0.109 0.000 0.986 188 S HN 0.301 nan 8.310 nan 0.000 0.502 189 L N 2.757 123.956 121.223 -0.039 0.000 2.653 189 L HA 0.273 4.584 4.340 -0.048 0.000 0.231 189 L C -0.081 176.830 176.870 0.067 0.000 1.153 189 L CA -0.259 54.587 54.840 0.010 0.000 0.933 189 L CB -0.174 41.895 42.059 0.016 0.000 1.175 189 L HN 0.535 nan 8.230 nan 0.000 0.473 190 D N 1.195 121.555 120.400 -0.067 0.000 2.472 190 D HA 0.159 4.771 4.640 -0.048 0.000 0.237 190 D C -0.428 175.807 176.300 -0.108 0.000 1.141 190 D CA 0.817 54.723 54.000 -0.155 0.000 0.875 190 D CB 0.535 41.027 40.800 -0.513 0.000 1.192 190 D HN 0.132 nan 8.370 nan 0.000 0.450 191 Y N -1.224 119.041 120.300 -0.059 0.000 2.670 191 Y HA 0.618 5.139 4.550 -0.047 0.000 0.334 191 Y C -1.441 174.425 175.900 -0.057 0.000 1.185 191 Y CA -1.484 56.560 58.100 -0.093 0.000 1.053 191 Y CB 0.984 39.441 38.460 -0.004 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.792 122.348 121.300 0.426 0.000 2.627 192 W HA 0.636 5.267 4.660 -0.049 0.000 0.339 192 W C -0.702 176.076 176.519 0.433 0.000 1.058 192 W CA -0.753 56.788 57.345 0.327 0.000 1.223 192 W CB 2.308 31.926 29.460 0.263 0.000 1.389 192 W HN 0.722 nan 8.180 nan 0.000 0.541 193 T N 2.175 117.086 114.554 0.596 0.000 2.909 193 T HA 0.679 5.000 4.350 -0.048 0.000 0.299 193 T C -1.663 173.298 174.700 0.434 0.000 1.073 193 T CA -0.207 62.157 62.100 0.441 0.000 0.999 193 T CB 1.496 70.568 68.868 0.341 0.000 1.098 193 T HN 0.341 nan 8.240 nan 0.000 0.477 194 Y N 1.488 121.922 120.300 0.224 0.000 2.677 194 Y HA 0.761 5.281 4.550 -0.049 0.000 0.334 194 Y C -3.303 172.726 175.900 0.215 0.000 1.196 194 Y CA -2.505 55.706 58.100 0.184 0.000 1.059 194 Y CB 0.489 39.045 38.460 0.161 0.000 1.315 194 Y HN 0.400 nan 8.280 nan 0.000 0.455 195 P HA 0.543 nan 4.420 nan 0.000 0.292 195 P C -0.486 176.888 177.300 0.122 0.000 1.287 195 P CA 0.338 63.458 63.100 0.033 0.000 0.800 195 P CB 1.997 33.758 31.700 0.102 0.000 0.945 196 G N 1.586 110.464 108.800 0.130 0.000 2.896 196 G HA2 0.637 4.568 3.960 -0.048 0.000 0.247 196 G HA3 0.637 4.568 3.960 -0.048 0.000 0.247 196 G C -1.024 174.053 174.900 0.296 0.000 1.187 196 G CA -0.352 44.945 45.100 0.328 0.000 0.837 196 G HN 0.653 nan 8.290 nan 0.000 0.559 197 S N -1.340 114.617 115.700 0.428 0.000 2.697 197 S HA 0.710 5.151 4.470 -0.048 0.000 0.289 197 S C -0.445 174.391 174.600 0.393 0.000 1.149 197 S CA -0.762 57.611 58.200 0.288 0.000 0.850 197 S CB 1.084 64.397 63.200 0.188 0.000 1.151 197 S HN 0.664 nan 8.310 nan 0.000 0.491 198 L N 1.613 122.959 121.223 0.206 0.000 2.506 198 L HA 0.202 4.513 4.340 -0.048 0.000 0.281 198 L C 1.772 178.764 176.870 0.203 0.000 1.228 198 L CA 0.207 55.170 54.840 0.206 0.000 0.850 198 L CB 0.341 42.432 42.059 0.053 0.000 1.110 198 L HN 1.092 nan 8.230 nan 0.000 0.496 199 T N -3.308 111.406 114.554 0.266 0.000 3.086 199 T HA 0.075 4.397 4.350 -0.048 0.000 0.250 199 T C 0.541 175.333 174.700 0.152 0.000 1.074 199 T CA 0.135 62.367 62.100 0.220 0.000 0.988 199 T CB -0.226 68.779 68.868 0.228 0.000 0.988 199 T HN 0.747 nan 8.240 nan 0.000 0.530 200 T N -1.048 113.441 114.554 -0.108 0.000 2.916 200 T HA 0.641 4.962 4.350 -0.048 0.000 0.292 200 T C -3.368 170.692 174.700 -1.067 0.000 1.055 200 T CA -2.511 59.161 62.100 -0.714 0.000 1.009 200 T CB 1.618 70.153 68.868 -0.555 0.000 1.118 200 T HN -0.229 nan 8.240 nan 0.000 0.497 201 P HA 0.097 nan 4.420 nan 0.000 0.263 201 P C -1.778 174.828 177.300 -1.155 0.000 1.175 201 P CA -0.825 61.097 63.100 -1.963 0.000 0.761 201 P CB 0.092 29.908 31.700 -3.139 0.000 0.794 202 P HA 0.127 nan 4.420 nan 0.000 0.257 202 P C 0.175 177.240 177.300 -0.392 0.000 1.281 202 P CA 0.134 62.829 63.100 -0.675 0.000 0.826 202 P CB 0.062 31.645 31.700 -0.194 0.000 1.237 203 L N -2.672 118.329 121.223 -0.369 0.000 4.040 203 L HA -0.200 4.111 4.340 -0.048 0.000 0.410 203 L C 0.233 177.079 176.870 -0.041 0.000 1.187 203 L CA 0.092 54.834 54.840 -0.162 0.000 0.956 203 L CB -2.273 39.713 42.059 -0.122 0.000 2.022 203 L HN 0.081 nan 8.230 nan 0.000 0.897 204 L N 0.765 121.959 121.223 -0.048 0.000 2.426 204 L HA 0.082 4.394 4.340 -0.048 0.000 0.271 204 L C 1.225 178.103 176.870 0.013 0.000 1.169 204 L CA 0.288 55.117 54.840 -0.019 0.000 0.836 204 L CB 0.372 42.402 42.059 -0.049 0.000 1.112 204 L HN 0.128 nan 8.230 nan 0.000 0.465 205 E N 2.355 122.567 120.200 0.020 0.000 2.028 205 E HA 0.113 4.434 4.350 -0.048 0.000 0.275 205 E C -0.154 176.455 176.600 0.016 0.000 1.171 205 E CA -0.254 56.173 56.400 0.045 0.000 1.186 205 E CB 0.118 29.851 29.700 0.054 0.000 1.256 205 E HN 0.649 nan 8.360 nan 0.000 0.474 206 C N 0.541 119.840 119.300 -0.002 0.000 3.491 206 C HA 0.236 4.667 4.460 -0.048 0.000 0.298 206 C C 0.642 175.611 174.990 -0.034 0.000 1.424 206 C CA -0.545 58.453 59.018 -0.033 0.000 1.772 206 C CB -0.326 27.363 27.740 -0.085 0.000 2.447 206 C HN 0.240 nan 8.230 nan 0.000 0.670 207 V N 1.954 121.838 119.914 -0.051 0.000 2.435 207 V HA 0.377 4.469 4.120 -0.048 0.000 0.290 207 V C 0.097 176.057 176.094 -0.222 0.000 1.030 207 V CA 0.328 62.506 62.300 -0.202 0.000 0.881 207 V CB 1.657 33.251 31.823 -0.382 0.000 0.983 207 V HN 0.340 nan 8.190 nan 0.000 0.445 208 T N 4.728 119.114 114.554 -0.281 0.000 2.727 208 T HA 0.267 4.588 4.350 -0.048 0.000 0.298 208 T C -0.479 173.955 174.700 -0.443 0.000 0.942 208 T CA -0.019 61.910 62.100 -0.285 0.000 0.997 208 T CB 0.001 68.717 68.868 -0.255 0.000 0.917 208 T HN 0.561 nan 8.240 nan 0.000 0.487 209 W N 3.567 124.637 121.300 -0.384 0.000 2.316 209 W HA 0.546 5.175 4.660 -0.052 0.000 0.311 209 W C 0.037 176.409 176.519 -0.246 0.000 1.217 209 W CA -0.745 56.382 57.345 -0.362 0.000 1.199 209 W CB 0.526 29.629 29.460 -0.595 0.000 1.202 209 W HN 0.458 nan 8.180 nan 0.000 0.528 210 I N 4.638 125.217 120.570 0.015 0.000 2.448 210 I HA 0.206 4.347 4.170 -0.048 0.000 0.281 210 I C -0.853 175.312 176.117 0.081 0.000 1.027 210 I CA -0.866 60.408 61.300 -0.043 0.000 1.111 210 I CB 0.969 38.755 38.000 -0.356 0.000 1.236 210 I HN -0.084 nan 8.210 nan 0.000 0.452 211 V N 7.003 127.049 119.914 0.220 0.000 2.347 211 V HA 0.372 4.464 4.120 -0.048 0.000 0.280 211 V C 0.375 176.612 176.094 0.239 0.000 1.021 211 V CA -0.597 61.797 62.300 0.156 0.000 0.847 211 V CB 1.613 33.500 31.823 0.108 0.000 0.990 211 V HN 0.501 nan 8.190 nan 0.000 0.444 212 L N 4.176 125.445 121.223 0.077 0.000 2.426 212 L HA 0.249 4.560 4.340 -0.048 0.000 0.271 212 L C 1.627 178.559 176.870 0.103 0.000 1.169 212 L CA 0.008 54.886 54.840 0.062 0.000 0.836 212 L CB 0.521 42.580 42.059 -0.000 0.000 1.112 212 L HN 0.697 nan 8.230 nan 0.000 0.465 213 K N 2.028 122.356 120.400 -0.120 0.000 2.116 213 K HA -0.066 4.226 4.320 -0.048 0.000 0.203 213 K C 0.699 177.324 176.600 0.042 0.000 1.052 213 K CA 0.721 56.910 56.287 -0.163 0.000 0.952 213 K CB 0.252 32.298 32.500 -0.756 0.000 0.729 213 K HN 0.610 nan 8.250 nan 0.000 0.446 214 E N 2.479 122.658 120.200 -0.035 0.000 2.194 214 E HA 0.135 4.456 4.350 -0.048 0.000 0.284 214 E C -2.353 174.276 176.600 0.048 0.000 1.035 214 E CA -2.676 53.725 56.400 0.002 0.000 0.836 214 E CB 0.892 30.567 29.700 -0.043 0.000 1.070 214 E HN 0.125 nan 8.360 nan 0.000 0.401 215 P HA 0.119 nan 4.420 nan 0.000 0.276 215 P C -0.164 177.170 177.300 0.056 0.000 1.252 215 P CA -0.248 62.877 63.100 0.041 0.000 0.802 215 P CB 0.745 32.446 31.700 0.002 0.000 1.035 216 I N -2.144 118.467 120.570 0.068 0.000 2.577 216 I HA 0.469 4.610 4.170 -0.048 0.000 0.300 216 I C -0.165 176.001 176.117 0.081 0.000 0.990 216 I CA -0.603 60.741 61.300 0.072 0.000 1.283 216 I CB 1.268 39.319 38.000 0.085 0.000 1.411 216 I HN 0.069 nan 8.210 nan 0.000 0.515 217 S N 3.931 119.669 115.700 0.063 0.000 2.508 217 S HA 0.638 5.079 4.470 -0.048 0.000 0.284 217 S C -0.163 174.457 174.600 0.033 0.000 1.192 217 S CA -0.690 57.541 58.200 0.052 0.000 1.070 217 S CB 1.623 64.848 63.200 0.041 0.000 1.004 217 S HN 0.651 nan 8.310 nan 0.000 0.493 218 V N 0.589 120.507 119.914 0.006 0.000 3.001 218 V HA 0.894 4.985 4.120 -0.048 0.000 0.314 218 V C 0.059 176.116 176.094 -0.062 0.000 1.099 218 V CA -1.101 61.172 62.300 -0.044 0.000 0.989 218 V CB 1.626 33.380 31.823 -0.114 0.000 1.040 218 V HN 0.850 nan 8.190 nan 0.000 0.434 219 S N 0.909 116.560 115.700 -0.081 0.000 2.652 219 S HA 0.324 4.765 4.470 -0.048 0.000 0.270 219 S C 1.342 175.879 174.600 -0.105 0.000 1.243 219 S CA 0.370 58.527 58.200 -0.071 0.000 0.999 219 S CB 1.251 64.418 63.200 -0.055 0.000 0.973 219 S HN 1.396 nan 8.310 nan 0.000 0.544 220 S N 0.694 116.349 115.700 -0.075 0.000 2.374 220 S HA -0.178 4.264 4.470 -0.048 0.000 0.227 220 S C 1.569 176.109 174.600 -0.100 0.000 1.037 220 S CA 1.912 60.065 58.200 -0.079 0.000 1.024 220 S CB -0.827 62.346 63.200 -0.045 0.000 0.861 220 S HN 0.804 nan 8.310 nan 0.000 0.456 221 E N 0.958 121.105 120.200 -0.087 0.000 2.106 221 E HA -0.101 4.220 4.350 -0.048 0.000 0.192 221 E C 2.372 178.889 176.600 -0.138 0.000 0.984 221 E CA 1.208 57.556 56.400 -0.087 0.000 0.806 221 E CB -0.224 29.440 29.700 -0.060 0.000 0.750 221 E HN 0.626 nan 8.360 nan 0.000 0.458 222 Q N -0.096 119.598 119.800 -0.178 0.000 2.050 222 Q HA -0.124 4.187 4.340 -0.048 0.000 0.202 222 Q C 2.189 177.885 176.000 -0.506 0.000 0.980 222 Q CA 1.664 57.302 55.803 -0.274 0.000 0.840 222 Q CB -0.009 28.569 28.738 -0.267 0.000 0.898 222 Q HN 0.215 nan 8.270 nan 0.000 0.424 223 V N 0.781 120.383 119.914 -0.520 0.000 2.667 223 V HA -0.183 3.909 4.120 -0.048 0.000 0.252 223 V C 2.100 177.977 176.094 -0.361 0.000 1.065 223 V CA 1.065 62.951 62.300 -0.690 0.000 1.083 223 V CB -0.492 31.078 31.823 -0.423 0.000 0.692 223 V HN 0.313 nan 8.190 nan 0.000 0.468 224 L N -0.281 120.823 121.223 -0.198 0.000 2.131 224 L HA -0.173 4.139 4.340 -0.048 0.000 0.210 224 L C 2.556 179.380 176.870 -0.077 0.000 1.092 224 L CA 1.605 56.389 54.840 -0.092 0.000 0.759 224 L CB -0.454 41.568 42.059 -0.062 0.000 0.903 224 L HN 0.296 nan 8.230 nan 0.000 0.435 225 K N -0.976 119.358 120.400 -0.109 0.000 2.155 225 K HA -0.096 4.195 4.320 -0.048 0.000 0.203 225 K C 1.990 178.584 176.600 -0.009 0.000 1.052 225 K CA 0.885 57.136 56.287 -0.060 0.000 0.948 225 K CB -0.057 32.403 32.500 -0.068 0.000 0.728 225 K HN 0.066 nan 8.250 nan 0.000 0.448 226 F N 1.567 121.285 119.950 -0.387 0.000 2.134 226 F HA -0.111 4.395 4.527 -0.035 0.000 0.299 226 F C 1.862 177.483 175.800 -0.298 0.000 1.097 226 F CA 1.197 58.816 58.000 -0.634 0.000 1.264 226 F CB -0.560 37.589 39.000 -1.418 0.000 1.001 226 F HN -0.060 nan 8.300 nan 0.000 0.479 227 R N 0.121 120.671 120.500 0.084 0.000 2.323 227 R HA -0.042 4.269 4.340 -0.048 0.000 0.198 227 R C 1.567 177.947 176.300 0.133 0.000 0.988 227 R CA 0.405 56.648 56.100 0.239 0.000 1.041 227 R CB -0.191 30.227 30.300 0.197 0.000 0.926 227 R HN 0.278 nan 8.270 nan 0.000 0.476 228 K N 0.280 120.718 120.400 0.065 0.000 2.379 228 K HA 0.134 4.425 4.320 -0.048 0.000 0.194 228 K C 0.450 177.061 176.600 0.019 0.000 1.031 228 K CA -0.006 56.299 56.287 0.030 0.000 1.037 228 K CB 0.314 32.813 32.500 -0.001 0.000 0.824 228 K HN 0.065 nan 8.250 nan 0.000 0.516 229 L N 1.409 122.653 121.223 0.036 0.000 2.479 229 L HA -0.030 4.281 4.340 -0.048 0.000 0.270 229 L C 0.121 176.979 176.870 -0.021 0.000 1.236 229 L CA 0.385 55.236 54.840 0.019 0.000 0.823 229 L CB 0.187 42.304 42.059 0.096 0.000 1.098 229 L HN 0.170 nan 8.230 nan 0.000 0.500 230 N N -0.436 118.241 118.700 -0.039 0.000 2.258 230 N HA 0.257 4.968 4.740 -0.048 0.000 0.299 230 N C -0.086 175.404 175.510 -0.034 0.000 1.047 230 N CA -0.702 52.321 53.050 -0.044 0.000 0.814 230 N CB 1.644 40.135 38.487 0.007 0.000 1.413 230 N HN 0.345 nan 8.380 nan 0.000 0.478 231 F N 0.544 120.498 119.950 0.006 0.000 2.259 231 F HA -0.039 4.436 4.527 -0.086 0.000 0.298 231 F C 1.658 177.405 175.800 -0.088 0.000 1.088 231 F CA 0.301 58.264 58.000 -0.060 0.000 1.358 231 F CB -0.243 38.726 39.000 -0.052 0.000 1.040 231 F HN 0.492 nan 8.300 nan 0.000 0.505 232 N N 0.695 119.484 118.700 0.149 0.000 2.424 232 N HA 0.198 4.909 4.740 -0.048 0.000 0.257 232 N C 0.466 175.991 175.510 0.024 0.000 1.250 232 N CA 0.225 53.311 53.050 0.060 0.000 0.946 232 N CB 0.809 39.331 38.487 0.058 0.000 1.175 232 N HN 0.092 nan 8.380 nan 0.000 0.477 233 G N -0.746 108.056 108.800 0.004 0.000 2.528 233 G HA2 0.114 4.046 3.960 -0.048 0.000 0.289 233 G HA3 0.114 4.046 3.960 -0.048 0.000 0.289 233 G C -0.417 174.483 174.900 -0.001 0.000 1.192 233 G CA -0.589 44.508 45.100 -0.005 0.000 0.921 233 G HN 0.762 nan 8.290 nan 0.000 0.512 234 E N -0.569 119.627 120.200 -0.006 0.000 2.529 234 E HA 0.271 4.592 4.350 -0.048 0.000 0.259 234 E C 1.346 177.945 176.600 -0.002 0.000 0.966 234 E CA 1.007 57.404 56.400 -0.005 0.000 0.937 234 E CB -0.069 29.625 29.700 -0.009 0.000 0.923 234 E HN 1.123 nan 8.360 nan 0.000 0.468 235 G N 3.455 112.255 108.800 0.000 0.000 2.159 235 G HA2 -0.290 3.641 3.960 -0.048 0.000 0.256 235 G HA3 -0.290 3.641 3.960 -0.048 0.000 0.256 235 G C -0.083 174.820 174.900 0.004 0.000 0.977 235 G CA 0.502 45.603 45.100 0.001 0.000 0.652 235 G HN 0.599 nan 8.290 nan 0.000 0.531 236 E N 0.279 120.482 120.200 0.006 0.000 2.232 236 E HA 0.503 4.824 4.350 -0.048 0.000 0.264 236 E C -2.460 174.149 176.600 0.016 0.000 0.973 236 E CA -2.197 54.208 56.400 0.009 0.000 0.849 236 E CB 1.109 30.815 29.700 0.009 0.000 1.198 236 E HN 0.083 nan 8.360 nan 0.000 0.407 237 P HA -0.034 nan 4.420 nan 0.000 0.268 237 P C -0.882 176.440 177.300 0.038 0.000 1.205 237 P CA 0.205 63.320 63.100 0.025 0.000 0.771 237 P CB 0.412 32.128 31.700 0.025 0.000 0.858 238 E N 2.531 122.755 120.200 0.040 0.000 2.324 238 E HA 0.044 4.366 4.350 -0.048 0.000 0.271 238 E C -0.624 176.021 176.600 0.074 0.000 1.028 238 E CA -0.068 56.362 56.400 0.050 0.000 0.890 238 E CB 0.292 30.015 29.700 0.040 0.000 1.004 238 E HN 0.363 nan 8.360 nan 0.000 0.431 239 E N 4.888 125.152 120.200 0.107 0.000 2.279 239 E HA 0.224 4.545 4.350 -0.048 0.000 0.252 239 E C -0.635 176.067 176.600 0.170 0.000 0.894 239 E CA -0.446 56.056 56.400 0.169 0.000 0.785 239 E CB 1.284 31.124 29.700 0.234 0.000 1.237 239 E HN 0.472 nan 8.360 nan 0.000 0.418 240 L N 2.754 124.039 121.223 0.104 0.000 2.485 240 L HA 0.132 4.443 4.340 -0.048 0.000 0.275 240 L C 0.645 177.381 176.870 -0.222 0.000 1.207 240 L CA 0.267 55.108 54.840 0.001 0.000 0.855 240 L CB 0.273 42.362 42.059 0.051 0.000 1.114 240 L HN 0.543 nan 8.230 nan 0.000 0.485 241 M N 5.755 125.059 119.600 -0.493 0.000 2.557 241 M HA 0.337 4.788 4.480 -0.048 0.000 0.328 241 M C -0.807 175.236 176.300 -0.429 0.000 1.423 241 M CA -0.337 54.230 55.300 -1.222 0.000 1.418 241 M CB -0.109 32.099 32.600 -0.654 0.000 1.381 241 M HN 0.455 nan 8.290 nan 0.000 0.467 242 V N 0.862 120.548 119.914 -0.379 0.000 3.114 242 V HA 0.572 4.663 4.120 -0.048 0.000 0.308 242 V C -0.423 175.654 176.094 -0.028 0.000 1.168 242 V CA -0.939 61.310 62.300 -0.085 0.000 1.015 242 V CB 1.961 33.876 31.823 0.154 0.000 1.050 242 V HN 0.743 nan 8.190 nan 0.000 0.433 243 D N 2.138 122.553 120.400 0.026 0.000 2.699 243 D HA -0.152 4.459 4.640 -0.048 0.000 0.239 243 D C 0.246 176.369 176.300 -0.296 0.000 1.136 243 D CA 1.360 55.415 54.000 0.092 0.000 0.668 243 D CB -0.911 39.949 40.800 0.101 0.000 1.060 243 D HN 1.072 nan 8.370 nan 0.000 0.429 244 N N 0.348 118.796 118.700 -0.419 0.000 2.758 244 N HA 0.059 4.770 4.740 -0.048 0.000 0.293 244 N C -0.097 175.099 175.510 -0.524 0.000 1.273 244 N CA -0.583 51.822 53.050 -1.076 0.000 1.022 244 N CB -0.435 37.611 38.487 -0.735 0.000 1.334 244 N HN 0.439 nan 8.380 nan 0.000 0.519 245 W N -0.460 120.684 121.300 -0.260 0.000 2.736 245 W HA 0.540 5.171 4.660 -0.050 0.000 0.335 245 W C -0.498 176.168 176.519 0.245 0.000 1.059 245 W CA -1.098 56.304 57.345 0.094 0.000 1.226 245 W CB 0.736 30.242 29.460 0.076 0.000 1.416 245 W HN -0.137 nan 8.180 nan 0.000 0.505 246 R N 4.227 124.990 120.500 0.438 0.000 2.349 246 R HA 0.385 4.696 4.340 -0.048 0.000 0.299 246 R C -2.072 174.397 176.300 0.282 0.000 1.027 246 R CA -1.375 54.861 56.100 0.226 0.000 0.958 246 R CB 1.343 31.797 30.300 0.258 0.000 1.047 246 R HN 0.200 nan 8.270 nan 0.000 0.468 247 P HA 0.099 nan 4.420 nan 0.000 0.276 247 P C -1.026 176.327 177.300 0.089 0.000 1.261 247 P CA -0.388 62.873 63.100 0.268 0.000 0.800 247 P CB 0.625 32.414 31.700 0.149 0.000 1.066 248 A N 1.575 124.429 122.820 0.057 0.000 2.531 248 A HA 0.135 4.426 4.320 -0.048 0.000 0.236 248 A C 0.469 178.032 177.584 -0.035 0.000 1.062 248 A CA 0.244 52.261 52.037 -0.033 0.000 0.760 248 A CB -0.443 18.532 19.000 -0.042 0.000 0.995 248 A HN 0.435 nan 8.150 nan 0.000 0.501 249 Q N 0.700 120.468 119.800 -0.054 0.000 2.297 249 Q HA 0.489 4.800 4.340 -0.048 0.000 0.269 249 Q C -2.533 173.442 176.000 -0.041 0.000 1.051 249 Q CA -2.075 53.707 55.803 -0.035 0.000 0.869 249 Q CB 0.254 28.985 28.738 -0.012 0.000 1.346 249 Q HN 0.474 nan 8.270 nan 0.000 0.457 250 P HA 0.002 nan 4.420 nan 0.000 0.268 250 P C 0.497 177.781 177.300 -0.026 0.000 1.204 250 P CA -0.101 62.982 63.100 -0.028 0.000 0.768 250 P CB 0.493 32.182 31.700 -0.018 0.000 0.842 251 L N 3.783 124.981 121.223 -0.042 0.000 2.156 251 L HA -0.083 4.229 4.340 -0.048 0.000 0.208 251 L C 0.958 177.827 176.870 -0.003 0.000 1.095 251 L CA 1.516 56.329 54.840 -0.045 0.000 0.770 251 L CB -0.767 41.251 42.059 -0.069 0.000 0.914 251 L HN 0.426 nan 8.230 nan 0.000 0.439 252 K N -1.157 119.243 120.400 0.000 0.000 1.898 252 K HA -0.353 3.938 4.320 -0.048 0.000 0.256 252 K C 0.250 176.863 176.600 0.021 0.000 1.652 252 K CA 1.467 57.763 56.287 0.014 0.000 0.589 252 K CB -1.294 31.222 32.500 0.026 0.000 0.785 252 K HN 0.289 nan 8.250 nan 0.000 0.824 253 N N 2.194 120.913 118.700 0.033 0.000 3.331 253 N HA 0.110 4.821 4.740 -0.048 0.000 0.303 253 N C -1.111 174.430 175.510 0.051 0.000 1.326 253 N CA 0.157 53.228 53.050 0.035 0.000 1.207 253 N CB 0.056 38.563 38.487 0.033 0.000 1.477 253 N HN 0.236 nan 8.380 nan 0.000 0.541 254 R N 0.224 120.755 120.500 0.050 0.000 2.837 254 R HA 0.423 4.734 4.340 -0.048 0.000 0.271 254 R C -0.753 175.581 176.300 0.056 0.000 0.993 254 R CA -0.785 55.361 56.100 0.077 0.000 0.931 254 R CB 1.947 32.320 30.300 0.121 0.000 1.206 254 R HN 0.314 nan 8.270 nan 0.000 0.474 255 Q N 1.397 121.245 119.800 0.080 0.000 2.353 255 Q HA 0.471 4.783 4.340 -0.048 0.000 0.268 255 Q C -0.747 175.318 176.000 0.108 0.000 1.045 255 Q CA -0.669 55.173 55.803 0.066 0.000 0.811 255 Q CB 2.742 31.513 28.738 0.056 0.000 1.305 255 Q HN 0.405 nan 8.270 nan 0.000 0.447 256 I N 2.765 123.385 120.570 0.083 0.000 2.331 256 I HA 0.275 4.417 4.170 -0.048 0.000 0.292 256 I C -0.126 176.085 176.117 0.157 0.000 0.998 256 I CA -0.673 60.714 61.300 0.145 0.000 1.267 256 I CB 0.674 38.699 38.000 0.041 0.000 1.386 256 I HN 0.228 nan 8.210 nan 0.000 0.476 257 K N 5.065 125.585 120.400 0.200 0.000 2.164 257 K HA 0.729 5.020 4.320 -0.048 0.000 0.258 257 K C -0.586 176.101 176.600 0.145 0.000 0.951 257 K CA -0.591 55.769 56.287 0.121 0.000 0.844 257 K CB 2.205 34.747 32.500 0.069 0.000 1.099 257 K HN 0.653 nan 8.250 nan 0.000 0.435 258 A N 0.785 123.586 122.820 -0.031 0.000 2.325 258 A HA 0.347 4.638 4.320 -0.048 0.000 0.333 258 A C 0.869 178.201 177.584 -0.419 0.000 1.155 258 A CA -0.388 51.452 52.037 -0.328 0.000 0.814 258 A CB 0.675 19.239 19.000 -0.727 0.000 1.206 258 A HN 0.726 nan 8.150 nan 0.000 0.482 259 S N 0.531 115.870 115.700 -0.602 0.000 2.558 259 S HA 0.268 4.709 4.470 -0.048 0.000 0.217 259 S C 0.113 174.690 174.600 -0.038 0.000 0.975 259 S CA 0.233 58.154 58.200 -0.465 0.000 0.912 259 S CB -0.735 61.796 63.200 -1.115 0.000 0.776 259 S HN 1.049 nan 8.310 nan 0.000 0.526 260 F N 0.426 120.332 119.950 -0.074 0.000 2.588 260 F HA 0.857 5.355 4.527 -0.048 0.000 0.314 260 F C -0.467 175.207 175.800 -0.211 0.000 1.069 260 F CA -1.753 56.154 58.000 -0.156 0.000 0.931 260 F CB 1.096 39.962 39.000 -0.224 0.000 1.260 260 F HN -0.026 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.213 120.400 -0.312 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.048 0.000 0.191 261 K CA 0.000 56.001 56.287 -0.478 0.000 0.838 261 K CB 0.000 32.180 32.500 -0.533 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543