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 3pce_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.229 121.800 120.570 0.003 0.000 2.395 2 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 2 I C 0.227 176.345 176.117 0.003 0.000 1.023 2 I CA -0.049 61.253 61.300 0.003 0.000 1.350 2 I CB 0.554 38.556 38.000 0.003 0.000 1.409 2 I HN 0.282 nan 8.210 nan 0.000 0.507 3 E N 5.437 125.639 120.200 0.003 0.000 2.210 3 E HA 0.460 4.810 4.350 -0.000 0.000 0.266 3 E C -0.573 176.029 176.600 0.002 0.000 0.883 3 E CA -0.877 55.525 56.400 0.002 0.000 0.761 3 E CB 2.707 32.409 29.700 0.002 0.000 1.156 3 E HN 0.201 nan 8.360 nan 0.000 0.412 4 L N 1.321 122.545 121.223 0.003 0.000 2.657 4 L HA 0.417 4.757 4.340 -0.000 0.000 0.240 4 L C 0.445 177.317 176.870 0.002 0.000 1.151 4 L CA -0.668 54.174 54.840 0.003 0.000 0.831 4 L CB 0.107 42.169 42.059 0.003 0.000 1.539 4 L HN 0.466 nan 8.230 nan 0.000 0.511 5 L N 1.482 122.706 121.223 0.002 0.000 2.426 5 L HA 0.222 4.561 4.340 -0.000 0.000 0.271 5 L C -1.856 175.016 176.870 0.002 0.000 1.169 5 L CA -1.602 53.239 54.840 0.001 0.000 0.836 5 L CB -0.130 41.929 42.059 0.001 0.000 1.112 5 L HN 0.474 nan 8.230 nan 0.000 0.465 6 P HA 0.140 nan 4.420 nan 0.000 0.279 6 P C -0.626 176.676 177.300 0.003 0.000 1.239 6 P CA -0.572 62.530 63.100 0.002 0.000 0.789 6 P CB 0.669 32.370 31.700 0.001 0.000 0.933 7 E N 1.097 121.300 120.200 0.005 0.000 2.398 7 E HA 0.078 4.428 4.350 -0.000 0.000 0.263 7 E C -0.479 176.126 176.600 0.008 0.000 1.046 7 E CA -0.265 56.139 56.400 0.008 0.000 0.908 7 E CB 0.385 30.092 29.700 0.012 0.000 0.963 7 E HN 0.346 nan 8.360 nan 0.000 0.431 8 T N 5.657 120.216 114.554 0.010 0.000 2.902 8 T HA 0.126 4.476 4.350 -0.000 0.000 0.301 8 T C -2.181 172.528 174.700 0.015 0.000 1.012 8 T CA -0.971 61.135 62.100 0.009 0.000 1.151 8 T CB 0.469 69.342 68.868 0.008 0.000 0.946 8 T HN 0.405 nan 8.240 nan 0.000 0.542 9 P HA 0.212 nan 4.420 nan 0.000 0.271 9 P C -0.151 177.163 177.300 0.023 0.000 1.216 9 P CA -0.393 62.715 63.100 0.012 0.000 0.776 9 P CB 0.540 32.243 31.700 0.006 0.000 0.881 10 S N 1.917 117.635 115.700 0.031 0.000 2.603 10 S HA 0.233 4.703 4.470 -0.000 0.000 0.268 10 S C -0.437 174.185 174.600 0.037 0.000 1.317 10 S CA -0.322 57.910 58.200 0.054 0.000 1.012 10 S CB -0.032 63.207 63.200 0.064 0.000 0.926 10 S HN 0.336 nan 8.310 nan 0.000 0.539 11 Q N 0.998 120.828 119.800 0.049 0.000 2.456 11 Q HA 0.265 4.604 4.340 -0.000 0.000 0.284 11 Q C -0.502 175.530 176.000 0.052 0.000 1.061 11 Q CA -0.645 55.178 55.803 0.032 0.000 0.799 11 Q CB 1.577 30.326 28.738 0.018 0.000 1.445 11 Q HN 0.793 nan 8.270 nan 0.000 0.411 12 T N -0.345 114.231 114.554 0.036 0.000 2.903 12 T HA 0.195 4.544 4.350 -0.000 0.000 0.314 12 T C 1.133 175.856 174.700 0.040 0.000 1.078 12 T CA 0.756 62.884 62.100 0.047 0.000 1.114 12 T CB 0.560 69.436 68.868 0.014 0.000 0.987 12 T HN 0.631 nan 8.240 nan 0.000 0.548 13 A N 3.320 126.175 122.820 0.059 0.000 2.066 13 A HA 0.471 4.791 4.320 -0.000 0.000 0.218 13 A C 1.511 179.065 177.584 -0.050 0.000 1.157 13 A CA 1.014 53.044 52.037 -0.011 0.000 0.670 13 A CB -1.461 17.530 19.000 -0.015 0.000 0.804 13 A HN 2.032 nan 8.150 nan 0.000 0.453 14 G N -1.159 107.616 108.800 -0.041 0.000 2.860 14 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.553 14 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.553 14 G C -1.156 173.645 174.900 -0.165 0.000 1.439 14 G CA -0.151 44.893 45.100 -0.094 0.000 0.879 14 G HN 0.223 nan 8.290 nan 0.000 0.545 15 P HA -0.048 nan 4.420 nan 0.000 0.223 15 P C 0.799 177.830 177.300 -0.448 0.000 1.151 15 P CA 1.573 64.407 63.100 -0.442 0.000 0.787 15 P CB -0.018 31.266 31.700 -0.694 0.000 0.788 16 Y N -1.113 119.199 120.300 0.020 0.000 2.470 16 Y HA 0.115 4.664 4.550 -0.000 0.000 0.284 16 Y C 2.369 178.242 175.900 -0.045 0.000 1.188 16 Y CA -0.852 57.270 58.100 0.036 0.000 1.269 16 Y CB -1.342 37.122 38.460 0.007 0.000 1.094 16 Y HN -0.224 nan 8.280 nan 0.000 0.518 17 V N 0.553 120.399 119.914 -0.113 0.000 2.363 17 V HA -0.405 3.715 4.120 -0.000 0.000 0.254 17 V C 1.896 177.779 176.094 -0.352 0.000 1.074 17 V CA 2.524 64.640 62.300 -0.307 0.000 1.069 17 V CB -0.279 31.277 31.823 -0.445 0.000 0.659 17 V HN 0.542 nan 8.190 nan 0.000 0.455 18 H N 0.555 119.629 119.070 0.006 0.000 2.390 18 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 18 H C 2.214 177.532 175.328 -0.017 0.000 1.106 18 H CA 2.265 58.329 56.048 0.027 0.000 1.297 18 H CB -0.603 29.264 29.762 0.176 0.000 1.375 18 H HN 0.674 nan 8.280 nan 0.000 0.509 19 I N -1.452 119.186 120.570 0.112 0.000 2.361 19 I HA -0.080 4.090 4.170 -0.000 0.000 0.251 19 I C 2.289 178.386 176.117 -0.032 0.000 1.133 19 I CA 1.955 63.279 61.300 0.041 0.000 1.413 19 I CB -0.476 37.548 38.000 0.040 0.000 1.073 19 I HN 0.244 nan 8.210 nan 0.000 0.424 20 G N 1.554 110.304 108.800 -0.084 0.000 2.459 20 G HA2 0.179 4.139 3.960 -0.000 0.000 0.213 20 G HA3 0.179 4.139 3.960 -0.000 0.000 0.213 20 G C 1.510 176.314 174.900 -0.160 0.000 1.155 20 G CA 0.232 45.259 45.100 -0.122 0.000 0.811 20 G HN 0.427 nan 8.290 nan 0.000 0.534 21 L N -0.368 120.705 121.223 -0.250 0.000 2.858 21 L HA 0.540 4.880 4.340 -0.000 0.000 0.251 21 L C 0.800 177.627 176.870 -0.072 0.000 1.149 21 L CA 0.155 54.836 54.840 -0.265 0.000 0.955 21 L CB 0.894 42.508 42.059 -0.741 0.000 1.289 21 L HN 0.193 nan 8.230 nan 0.000 0.542 22 A N -0.197 122.584 122.820 -0.064 0.000 3.464 22 A HA 0.378 4.697 4.320 -0.000 0.000 0.243 22 A C 0.528 178.031 177.584 -0.135 0.000 1.100 22 A CA -0.346 51.633 52.037 -0.096 0.000 0.957 22 A CB 0.012 19.154 19.000 0.238 0.000 1.340 22 A HN 0.060 nan 8.150 nan 0.000 0.645 23 L N 0.403 121.530 121.223 -0.160 0.000 1.991 23 L HA -0.264 4.076 4.340 -0.000 0.000 0.221 23 L C 2.409 179.201 176.870 -0.129 0.000 1.079 23 L CA 2.698 57.469 54.840 -0.115 0.000 0.778 23 L CB -0.607 41.392 42.059 -0.100 0.000 0.893 23 L HN 0.784 nan 8.230 nan 0.000 0.437 24 E N -1.078 118.980 120.200 -0.236 0.000 2.070 24 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 24 E C 2.215 178.722 176.600 -0.156 0.000 1.004 24 E CA 1.337 57.609 56.400 -0.212 0.000 0.805 24 E CB -0.184 29.311 29.700 -0.342 0.000 0.744 24 E HN 0.519 nan 8.360 nan 0.000 0.451 25 A N 0.822 123.523 122.820 -0.197 0.000 1.933 25 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 25 A C 2.302 179.849 177.584 -0.061 0.000 1.175 25 A CA 1.720 53.649 52.037 -0.179 0.000 0.628 25 A CB -0.606 18.281 19.000 -0.188 0.000 0.814 25 A HN 0.366 nan 8.150 nan 0.000 0.444 26 A N -1.642 121.216 122.820 0.065 0.000 2.121 26 A HA 0.341 4.661 4.320 -0.000 0.000 0.218 26 A C 1.888 179.533 177.584 0.103 0.000 1.154 26 A CA 1.460 53.597 52.037 0.167 0.000 0.679 26 A CB -1.028 18.058 19.000 0.142 0.000 0.795 26 A HN 2.013 nan 8.150 nan 0.000 0.458 27 G N -0.845 107.978 108.800 0.038 0.000 2.171 27 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.238 27 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.238 27 G C -0.424 174.478 174.900 0.003 0.000 1.039 27 G CA 0.151 45.263 45.100 0.020 0.000 0.759 27 G HN 0.514 nan 8.290 nan 0.000 0.501 28 N N 0.469 119.162 118.700 -0.012 0.000 2.362 28 N HA 0.640 5.380 4.740 -0.000 0.000 0.299 28 N C -2.411 173.078 175.510 -0.034 0.000 1.170 28 N CA -1.612 51.427 53.050 -0.019 0.000 0.825 28 N CB 1.880 40.357 38.487 -0.017 0.000 1.299 28 N HN 0.098 nan 8.380 nan 0.000 0.502 29 P HA 0.029 nan 4.420 nan 0.000 0.266 29 P C -0.086 177.191 177.300 -0.038 0.000 1.195 29 P CA 0.040 63.122 63.100 -0.030 0.000 0.768 29 P CB 0.178 31.865 31.700 -0.021 0.000 0.838 30 T N 1.145 115.673 114.554 -0.042 0.000 2.881 30 T HA 0.511 4.861 4.350 -0.000 0.000 0.278 30 T C 0.498 175.184 174.700 -0.024 0.000 0.982 30 T CA -0.822 61.250 62.100 -0.046 0.000 0.989 30 T CB 1.158 69.990 68.868 -0.061 0.000 1.058 30 T HN 0.295 nan 8.240 nan 0.000 0.529 31 R N 0.082 120.571 120.500 -0.017 0.000 2.608 31 R HA 0.350 4.690 4.340 -0.000 0.000 0.255 31 R C 1.247 177.552 176.300 0.009 0.000 1.086 31 R CA -0.833 55.265 56.100 -0.003 0.000 1.125 31 R CB 0.366 30.666 30.300 -0.001 0.000 1.193 31 R HN 0.697 nan 8.270 nan 0.000 0.553 32 D N 1.003 121.412 120.400 0.016 0.000 2.127 32 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 32 D C -0.117 176.208 176.300 0.042 0.000 1.000 32 D CA 1.785 55.800 54.000 0.026 0.000 0.839 32 D CB 0.334 41.150 40.800 0.025 0.000 0.955 32 D HN 0.373 nan 8.370 nan 0.000 0.446 33 Q N 0.475 120.307 119.800 0.053 0.000 2.333 33 Q HA 0.307 4.647 4.340 -0.000 0.000 0.267 33 Q C -0.837 175.219 176.000 0.094 0.000 1.012 33 Q CA -0.468 55.387 55.803 0.087 0.000 0.824 33 Q CB 2.240 31.039 28.738 0.102 0.000 1.290 33 Q HN 0.027 nan 8.270 nan 0.000 0.449 34 E N 2.321 122.598 120.200 0.129 0.000 2.317 34 E HA 0.413 4.763 4.350 -0.000 0.000 0.270 34 E C -0.796 175.954 176.600 0.250 0.000 0.885 34 E CA -0.736 55.747 56.400 0.139 0.000 0.760 34 E CB 2.297 32.044 29.700 0.078 0.000 1.227 34 E HN 0.543 nan 8.360 nan 0.000 0.434 35 I N 2.307 123.030 120.570 0.255 0.000 2.308 35 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 35 I C 0.353 176.771 176.117 0.503 0.000 1.078 35 I CA -0.218 61.281 61.300 0.332 0.000 1.292 35 I CB 0.629 38.733 38.000 0.174 0.000 1.423 35 I HN 0.271 nan 8.210 nan 0.000 0.493 36 W N 5.951 127.350 121.300 0.165 0.000 3.810 36 W HA 0.197 4.856 4.660 -0.001 0.000 0.395 36 W C 0.530 177.104 176.519 0.091 0.000 1.216 36 W CA -0.565 56.851 57.345 0.119 0.000 0.895 36 W CB 1.212 30.741 29.460 0.116 0.000 2.031 36 W HN 0.519 nan 8.180 nan 0.000 0.639 37 N N 1.688 119.960 118.700 -0.712 0.000 2.313 37 N HA 0.036 4.776 4.740 -0.000 0.000 0.207 37 N C -0.387 175.062 175.510 -0.102 0.000 1.141 37 N CA 0.081 52.810 53.050 -0.536 0.000 0.830 37 N CB -0.098 37.887 38.487 -0.837 0.000 1.008 37 N HN 0.127 nan 8.380 nan 0.000 0.481 38 R N 0.419 120.928 120.500 0.015 0.000 2.423 38 R HA 0.339 4.678 4.340 -0.000 0.000 0.293 38 R C 0.397 176.716 176.300 0.032 0.000 1.196 38 R CA -0.397 55.755 56.100 0.088 0.000 1.262 38 R CB 0.007 30.359 30.300 0.087 0.000 1.116 38 R HN 0.011 nan 8.270 nan 0.000 0.566 39 L N 1.044 122.256 121.223 -0.017 0.000 2.201 39 L HA 0.177 4.517 4.340 -0.000 0.000 0.212 39 L C 0.732 177.487 176.870 -0.192 0.000 1.105 39 L CA 1.325 56.059 54.840 -0.176 0.000 0.775 39 L CB -0.162 41.752 42.059 -0.242 0.000 0.913 39 L HN 0.502 nan 8.230 nan 0.000 0.440 40 A N -1.073 121.769 122.820 0.036 0.000 2.386 40 A HA 0.579 4.899 4.320 -0.000 0.000 0.311 40 A C -0.349 177.329 177.584 0.158 0.000 1.068 40 A CA -0.702 51.424 52.037 0.148 0.000 0.743 40 A CB 0.901 20.009 19.000 0.180 0.000 1.258 40 A HN 0.007 nan 8.150 nan 0.000 0.429 41 K N 2.261 122.756 120.400 0.159 0.000 2.144 41 K HA 0.333 4.653 4.320 -0.000 0.000 0.270 41 K C -1.794 174.943 176.600 0.227 0.000 1.005 41 K CA -1.804 54.567 56.287 0.141 0.000 0.932 41 K CB 0.998 33.554 32.500 0.093 0.000 1.021 41 K HN 0.309 nan 8.250 nan 0.000 0.462 42 P HA -0.243 nan 4.420 nan 0.000 0.218 42 P C -0.061 177.252 177.300 0.022 0.000 1.152 42 P CA 1.561 64.684 63.100 0.039 0.000 0.857 42 P CB -0.009 31.678 31.700 -0.022 0.000 0.787 43 D N -1.812 118.630 120.400 0.071 0.000 2.344 43 D HA 0.211 4.851 4.640 -0.000 0.000 0.242 43 D C 0.144 176.512 176.300 0.114 0.000 1.159 43 D CA -0.288 53.748 54.000 0.060 0.000 0.859 43 D CB -0.462 40.359 40.800 0.035 0.000 0.925 43 D HN 0.067 nan 8.370 nan 0.000 0.510 44 A N 1.457 124.414 122.820 0.229 0.000 2.301 44 A HA 0.498 4.818 4.320 -0.000 0.000 0.298 44 A C -2.194 175.503 177.584 0.187 0.000 1.185 44 A CA -1.581 50.567 52.037 0.184 0.000 0.830 44 A CB 0.507 19.608 19.000 0.169 0.000 1.112 44 A HN 0.111 nan 8.150 nan 0.000 0.508 45 P HA 0.418 nan 4.420 nan 0.000 0.269 45 P C 0.508 177.755 177.300 -0.088 0.000 1.209 45 P CA 1.200 64.291 63.100 -0.014 0.000 0.776 45 P CB 0.679 32.339 31.700 -0.068 0.000 0.876 46 G N 0.827 109.590 108.800 -0.061 0.000 2.479 46 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 46 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 46 G C -1.245 173.651 174.900 -0.008 0.000 1.295 46 G CA -0.781 44.249 45.100 -0.116 0.000 0.922 46 G HN 0.673 nan 8.290 nan 0.000 0.582 47 E N 0.503 120.669 120.200 -0.057 0.000 2.052 47 E HA 0.260 4.610 4.350 -0.000 0.000 0.283 47 E C 0.214 176.830 176.600 0.027 0.000 1.071 47 E CA -0.530 55.879 56.400 0.015 0.000 0.851 47 E CB -0.012 29.668 29.700 -0.035 0.000 1.066 47 E HN 0.492 nan 8.360 nan 0.000 0.396 48 H N 5.368 124.435 119.070 -0.005 0.000 2.886 48 H HA 0.155 4.711 4.556 -0.000 0.000 0.329 48 H C 0.433 175.795 175.328 0.056 0.000 1.044 48 H CA 0.337 56.406 56.048 0.035 0.000 1.456 48 H CB 0.446 30.237 29.762 0.048 0.000 1.464 48 H HN 0.492 nan 8.280 nan 0.000 0.573 49 I N 0.698 121.358 120.570 0.151 0.000 3.074 49 I HA 0.416 4.586 4.170 -0.000 0.000 0.310 49 I C -1.514 174.692 176.117 0.148 0.000 1.153 49 I CA -1.412 59.988 61.300 0.166 0.000 0.993 49 I CB 2.406 40.549 38.000 0.238 0.000 1.237 49 I HN 0.253 nan 8.210 nan 0.000 0.443 50 L N 4.350 125.649 121.223 0.127 0.000 2.341 50 L HA 0.684 5.023 4.340 -0.000 0.000 0.278 50 L C -1.561 175.363 176.870 0.090 0.000 1.005 50 L CA -0.319 54.538 54.840 0.028 0.000 0.818 50 L CB 1.601 43.656 42.059 -0.006 0.000 1.259 50 L HN 0.637 nan 8.230 nan 0.000 0.418 51 L N 6.356 127.612 121.223 0.055 0.000 2.346 51 L HA 0.710 5.050 4.340 -0.000 0.000 0.274 51 L C -1.102 175.722 176.870 -0.077 0.000 1.007 51 L CA -0.996 53.928 54.840 0.140 0.000 0.818 51 L CB 1.882 44.126 42.059 0.308 0.000 1.284 51 L HN 0.604 nan 8.230 nan 0.000 0.424 52 L N 0.803 121.825 121.223 -0.336 0.000 2.506 52 L HA 1.043 5.382 4.340 -0.000 0.000 0.257 52 L C -0.740 175.489 176.870 -1.068 0.000 0.964 52 L CA -0.514 53.847 54.840 -0.799 0.000 0.836 52 L CB 1.129 42.949 42.059 -0.399 0.000 1.384 52 L HN 0.617 nan 8.230 nan 0.000 0.410 53 G N 1.280 109.085 108.800 -1.658 0.000 2.608 53 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 53 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 53 G C -2.012 172.440 174.900 -0.746 0.000 1.425 53 G CA -0.548 43.946 45.100 -1.010 0.000 0.787 53 G HN 0.764 nan 8.290 nan 0.000 0.484 54 Q N -1.065 118.584 119.800 -0.252 0.000 2.423 54 Q HA 0.652 4.992 4.340 -0.000 0.000 0.278 54 Q C -1.137 174.802 176.000 -0.101 0.000 1.097 54 Q CA -0.915 54.779 55.803 -0.181 0.000 0.809 54 Q CB 3.346 31.931 28.738 -0.255 0.000 1.391 54 Q HN 0.400 nan 8.270 nan 0.000 0.428 55 V N 1.968 121.778 119.914 -0.173 0.000 2.495 55 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 55 V C -1.285 174.606 176.094 -0.338 0.000 1.031 55 V CA -0.748 61.501 62.300 -0.087 0.000 0.871 55 V CB 0.740 32.611 31.823 0.081 0.000 0.988 55 V HN 0.625 nan 8.190 nan 0.000 0.432 56 Y N 2.189 122.531 120.300 0.071 0.000 2.429 56 Y HA 0.569 5.119 4.550 -0.000 0.000 0.342 56 Y C 0.281 176.216 175.900 0.057 0.000 1.004 56 Y CA -1.109 57.023 58.100 0.054 0.000 1.075 56 Y CB 1.566 40.035 38.460 0.014 0.000 1.214 56 Y HN 0.828 nan 8.280 nan 0.000 0.455 57 D N -0.081 120.450 120.400 0.218 0.000 2.466 57 D HA 0.220 4.860 4.640 -0.000 0.000 0.262 57 D C 1.394 177.761 176.300 0.112 0.000 1.177 57 D CA -0.495 53.591 54.000 0.143 0.000 1.035 57 D CB 0.617 41.496 40.800 0.133 0.000 1.105 57 D HN 0.656 nan 8.370 nan 0.000 0.551 58 G N -0.764 108.080 108.800 0.073 0.000 2.470 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 58 G C 0.965 175.865 174.900 -0.000 0.000 1.121 58 G CA 0.265 45.388 45.100 0.038 0.000 0.766 58 G HN 0.497 nan 8.290 nan 0.000 0.553 59 N N 0.359 119.052 118.700 -0.012 0.000 2.336 59 N HA 0.110 4.850 4.740 -0.000 0.000 0.189 59 N C 1.666 176.972 175.510 -0.340 0.000 1.113 59 N CA 0.819 53.791 53.050 -0.130 0.000 0.858 59 N CB 0.456 38.931 38.487 -0.020 0.000 0.970 59 N HN 0.378 nan 8.380 nan 0.000 0.471 60 G N 0.614 109.314 108.800 -0.167 0.000 2.143 60 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 60 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 60 G C -0.343 174.556 174.900 -0.001 0.000 0.981 60 G CA 0.076 45.093 45.100 -0.138 0.000 0.665 60 G HN 0.535 nan 8.290 nan 0.000 0.528 61 H N -0.684 118.515 119.070 0.214 0.000 2.481 61 H HA 0.609 5.164 4.556 -0.000 0.000 0.339 61 H C 1.005 176.429 175.328 0.160 0.000 1.131 61 H CA -0.905 55.255 56.048 0.186 0.000 1.301 61 H CB 1.023 30.844 29.762 0.099 0.000 1.476 61 H HN 0.195 nan 8.280 nan 0.000 0.529 62 L N 2.365 123.697 121.223 0.181 0.000 2.490 62 L HA 0.024 4.364 4.340 -0.000 0.000 0.274 62 L C -0.244 176.639 176.870 0.022 0.000 1.201 62 L CA -0.298 54.502 54.840 -0.067 0.000 0.869 62 L CB 0.411 42.433 42.059 -0.062 0.000 1.123 62 L HN 0.403 nan 8.230 nan 0.000 0.484 63 V N 5.211 125.115 119.914 -0.016 0.000 2.284 63 V HA 0.178 4.298 4.120 -0.000 0.000 0.260 63 V C 1.084 177.237 176.094 0.098 0.000 1.084 63 V CA -0.224 62.111 62.300 0.059 0.000 0.894 63 V CB 0.520 32.382 31.823 0.065 0.000 1.119 63 V HN 0.701 nan 8.190 nan 0.000 0.484 64 R N 1.815 122.396 120.500 0.135 0.000 2.313 64 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 64 R C 0.511 177.043 176.300 0.386 0.000 0.958 64 R CA 0.587 56.820 56.100 0.221 0.000 1.047 64 R CB 0.158 30.590 30.300 0.221 0.000 0.955 64 R HN 0.818 nan 8.270 nan 0.000 0.481 65 D N -0.554 120.052 120.400 0.344 0.000 2.501 65 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 65 D C -0.216 176.334 176.300 0.417 0.000 1.198 65 D CA -0.384 53.917 54.000 0.501 0.000 0.830 65 D CB 0.107 41.092 40.800 0.308 0.000 1.014 65 D HN -0.098 nan 8.370 nan 0.000 0.496 66 S N -0.056 115.843 115.700 0.332 0.000 2.585 66 S HA 0.472 4.942 4.470 -0.000 0.000 0.273 66 S C -0.356 174.457 174.600 0.355 0.000 1.339 66 S CA -0.843 57.524 58.200 0.278 0.000 1.028 66 S CB 0.799 64.112 63.200 0.188 0.000 0.906 66 S HN 0.270 nan 8.310 nan 0.000 0.528 67 F N 1.357 121.394 119.950 0.144 0.000 2.539 67 F HA 0.698 5.225 4.527 -0.000 0.000 0.318 67 F C -1.830 174.057 175.800 0.145 0.000 1.135 67 F CA -1.156 56.915 58.000 0.119 0.000 0.915 67 F CB 0.989 39.999 39.000 0.017 0.000 1.176 67 F HN 0.486 nan 8.300 nan 0.000 0.440 68 L N 4.938 125.693 121.223 -0.781 0.000 2.370 68 L HA 0.564 4.903 4.340 -0.000 0.000 0.266 68 L C -0.968 175.422 176.870 -0.800 0.000 1.002 68 L CA -0.523 53.951 54.840 -0.610 0.000 0.818 68 L CB 2.309 43.985 42.059 -0.639 0.000 1.325 68 L HN 0.544 nan 8.230 nan 0.000 0.418 69 E N 1.396 121.350 120.200 -0.409 0.000 2.210 69 E HA 0.652 5.002 4.350 -0.000 0.000 0.266 69 E C -1.284 175.188 176.600 -0.214 0.000 0.883 69 E CA -0.778 55.425 56.400 -0.328 0.000 0.761 69 E CB 2.871 32.574 29.700 0.006 0.000 1.156 69 E HN 0.412 nan 8.360 nan 0.000 0.412 70 V N 0.059 119.771 119.914 -0.337 0.000 2.715 70 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 70 V C -0.977 175.193 176.094 0.128 0.000 1.054 70 V CA -0.824 61.408 62.300 -0.113 0.000 0.928 70 V CB 1.984 33.691 31.823 -0.193 0.000 1.007 70 V HN 0.801 nan 8.190 nan 0.000 0.437 71 W N 5.593 126.923 121.300 0.050 0.000 2.830 71 W HA 0.666 5.326 4.660 0.000 0.000 0.335 71 W C -1.353 175.306 176.519 0.233 0.000 1.043 71 W CA -0.488 56.980 57.345 0.205 0.000 1.239 71 W CB 2.046 31.652 29.460 0.243 0.000 1.378 71 W HN 1.017 nan 8.180 nan 0.000 0.456 72 Q N 3.842 123.532 119.800 -0.183 0.000 2.435 72 Q HA 0.751 5.091 4.340 -0.000 0.000 0.282 72 Q C -1.389 174.232 176.000 -0.632 0.000 1.020 72 Q CA -0.925 54.710 55.803 -0.280 0.000 0.820 72 Q CB 1.981 30.633 28.738 -0.144 0.000 1.436 72 Q HN 0.364 nan 8.270 nan 0.000 0.395 73 A N 1.310 123.500 122.820 -1.050 0.000 2.296 73 A HA 0.471 4.791 4.320 -0.000 0.000 0.264 73 A C -0.322 176.917 177.584 -0.574 0.000 1.097 73 A CA 0.112 51.465 52.037 -1.140 0.000 0.811 73 A CB 0.039 18.336 19.000 -1.171 0.000 1.072 73 A HN 0.894 nan 8.150 nan 0.000 0.495 74 D N -0.703 119.349 120.400 -0.580 0.000 2.478 74 D HA 0.434 5.074 4.640 -0.000 0.000 0.269 74 D C 1.101 177.030 176.300 -0.617 0.000 1.232 74 D CA 0.126 53.583 54.000 -0.906 0.000 1.059 74 D CB 0.274 40.554 40.800 -0.865 0.000 1.104 74 D HN 0.467 nan 8.370 nan 0.000 0.566 75 A N -0.143 122.309 122.820 -0.613 0.000 1.986 75 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 75 A C 1.500 178.905 177.584 -0.299 0.000 1.171 75 A CA 1.299 53.098 52.037 -0.397 0.000 0.640 75 A CB -0.793 18.006 19.000 -0.336 0.000 0.811 75 A HN 0.562 nan 8.150 nan 0.000 0.451 76 N N -0.460 118.068 118.700 -0.287 0.000 2.370 76 N HA 0.166 4.906 4.740 -0.000 0.000 0.198 76 N C 1.000 176.386 175.510 -0.206 0.000 1.156 76 N CA 0.901 53.828 53.050 -0.205 0.000 0.839 76 N CB 0.115 38.506 38.487 -0.160 0.000 0.989 76 N HN 0.635 nan 8.380 nan 0.000 0.468 77 G N 0.933 109.569 108.800 -0.274 0.000 2.198 77 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 77 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 77 G C -0.234 174.498 174.900 -0.281 0.000 1.025 77 G CA 0.067 44.999 45.100 -0.280 0.000 0.769 77 G HN 0.418 nan 8.290 nan 0.000 0.507 78 E N -0.971 119.045 120.200 -0.307 0.000 2.199 78 E HA 0.552 4.902 4.350 -0.000 0.000 0.269 78 E C -0.707 175.723 176.600 -0.282 0.000 0.899 78 E CA -0.957 55.314 56.400 -0.215 0.000 0.772 78 E CB 1.002 30.637 29.700 -0.108 0.000 1.155 78 E HN 0.259 nan 8.360 nan 0.000 0.408 79 Y N 2.173 122.420 120.300 -0.089 0.000 2.404 79 Y HA 0.101 4.651 4.550 0.000 0.000 0.344 79 Y C 0.146 176.054 175.900 0.013 0.000 0.995 79 Y CA -0.480 57.540 58.100 -0.132 0.000 1.201 79 Y CB 0.882 39.276 38.460 -0.111 0.000 1.151 79 Y HN 0.220 nan 8.280 nan 0.000 0.517 80 Q N 3.815 123.716 119.800 0.168 0.000 2.503 80 Q HA 0.067 4.407 4.340 -0.000 0.000 0.227 80 Q C 0.351 176.546 176.000 0.324 0.000 1.109 80 Q CA -0.246 55.684 55.803 0.212 0.000 0.922 80 Q CB 0.639 29.500 28.738 0.205 0.000 1.249 80 Q HN 0.806 nan 8.270 nan 0.000 0.530 81 D N 0.348 120.971 120.400 0.371 0.000 2.277 81 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 81 D C 0.267 176.731 176.300 0.272 0.000 0.962 81 D CA 0.189 54.443 54.000 0.424 0.000 0.865 81 D CB 0.210 41.232 40.800 0.370 0.000 0.939 81 D HN 0.272 nan 8.370 nan 0.000 0.510 82 A N 0.563 123.502 122.820 0.199 0.000 2.797 82 A HA 0.200 4.519 4.320 -0.000 0.000 0.296 82 A C -0.738 176.934 177.584 0.148 0.000 1.580 82 A CA -0.550 51.575 52.037 0.146 0.000 1.277 82 A CB -1.312 17.746 19.000 0.097 0.000 1.101 82 A HN 0.295 nan 8.150 nan 0.000 0.562 83 Y N 3.336 123.688 120.300 0.086 0.000 2.544 83 Y HA 0.267 4.817 4.550 -0.000 0.000 0.330 83 Y C 0.278 176.217 175.900 0.065 0.000 1.136 83 Y CA 0.986 59.137 58.100 0.085 0.000 1.417 83 Y CB 0.276 38.779 38.460 0.072 0.000 1.229 83 Y HN 0.718 nan 8.280 nan 0.000 0.532 84 N N 5.618 124.064 118.700 -0.423 0.000 2.554 84 N HA 0.077 4.817 4.740 -0.000 0.000 0.271 84 N C -0.362 174.972 175.510 -0.294 0.000 1.081 84 N CA -0.513 52.419 53.050 -0.197 0.000 0.994 84 N CB 0.936 39.388 38.487 -0.058 0.000 1.641 84 N HN 0.796 nan 8.380 nan 0.000 0.511 85 L N 1.940 123.078 121.223 -0.142 0.000 2.353 85 L HA -0.052 4.288 4.340 -0.000 0.000 0.220 85 L C 1.520 178.359 176.870 -0.051 0.000 1.133 85 L CA 1.101 55.895 54.840 -0.076 0.000 0.798 85 L CB 0.017 42.099 42.059 0.038 0.000 0.922 85 L HN 0.627 nan 8.230 nan 0.000 0.445 86 E N -0.437 119.737 120.200 -0.043 0.000 2.216 86 E HA -0.053 4.296 4.350 -0.000 0.000 0.192 86 E C 0.411 176.997 176.600 -0.025 0.000 0.988 86 E CA -0.173 56.216 56.400 -0.018 0.000 0.834 86 E CB 0.134 29.832 29.700 -0.004 0.000 0.772 86 E HN 0.434 nan 8.360 nan 0.000 0.479 87 N N 0.502 119.169 118.700 -0.056 0.000 2.345 87 N HA -0.079 4.661 4.740 -0.000 0.000 0.243 87 N C 0.409 175.913 175.510 -0.010 0.000 1.246 87 N CA 0.444 53.470 53.050 -0.039 0.000 0.863 87 N CB 0.667 39.100 38.487 -0.091 0.000 1.096 87 N HN 0.085 nan 8.380 nan 0.000 0.446 88 A N 0.955 123.799 122.820 0.040 0.000 2.072 88 A HA 0.098 4.417 4.320 -0.000 0.000 0.216 88 A C 0.184 177.855 177.584 0.146 0.000 1.156 88 A CA 0.719 52.805 52.037 0.081 0.000 0.701 88 A CB -0.118 18.933 19.000 0.084 0.000 0.816 88 A HN 0.562 nan 8.150 nan 0.000 0.458 89 F N -0.223 119.703 119.950 -0.041 0.000 2.588 89 F HA 0.502 5.029 4.527 -0.000 0.000 0.314 89 F C -1.694 174.071 175.800 -0.059 0.000 1.134 89 F CA -1.215 56.752 58.000 -0.055 0.000 0.961 89 F CB 1.412 40.366 39.000 -0.077 0.000 1.239 89 F HN -0.079 nan 8.300 nan 0.000 0.448 90 N N 3.328 121.459 118.700 -0.948 0.000 2.314 90 N HA 0.215 4.955 4.740 -0.000 0.000 0.294 90 N C -0.061 174.898 175.510 -0.919 0.000 1.029 90 N CA -0.337 52.334 53.050 -0.632 0.000 0.845 90 N CB 2.235 40.475 38.487 -0.412 0.000 1.321 90 N HN 0.598 nan 8.380 nan 0.000 0.481 91 S N 0.885 116.396 115.700 -0.316 0.000 2.481 91 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 91 S C 0.258 174.941 174.600 0.139 0.000 0.996 91 S CA 0.589 58.677 58.200 -0.187 0.000 0.942 91 S CB -0.070 62.940 63.200 -0.317 0.000 0.768 91 S HN 0.523 nan 8.310 nan 0.000 0.520 92 F N 0.719 120.841 119.950 0.288 0.000 2.469 92 F HA 0.673 5.199 4.527 -0.000 0.000 0.332 92 F C 0.230 176.174 175.800 0.240 0.000 1.103 92 F CA -0.424 57.822 58.000 0.410 0.000 0.979 92 F CB 1.355 40.649 39.000 0.489 0.000 1.137 92 F HN -0.009 nan 8.300 nan 0.000 0.463 93 G N 4.674 113.089 108.800 -0.643 0.000 2.684 93 G HA2 0.655 4.614 3.960 -0.000 0.000 0.290 93 G HA3 0.655 4.614 3.960 -0.000 0.000 0.290 93 G C -1.939 172.506 174.900 -0.758 0.000 1.425 93 G CA -1.121 43.684 45.100 -0.492 0.000 0.822 93 G HN 0.674 nan 8.290 nan 0.000 0.482 94 R N -0.545 119.691 120.500 -0.440 0.000 2.744 94 R HA 0.807 5.147 4.340 -0.000 0.000 0.279 94 R C -1.243 174.619 176.300 -0.730 0.000 0.977 94 R CA -0.751 55.105 56.100 -0.407 0.000 0.906 94 R CB 2.517 32.866 30.300 0.082 0.000 1.197 94 R HN 0.588 nan 8.270 nan 0.000 0.463 95 T N -0.104 114.015 114.554 -0.726 0.000 2.821 95 T HA 0.776 5.126 4.350 -0.000 0.000 0.306 95 T C -1.823 172.753 174.700 -0.207 0.000 1.313 95 T CA -0.376 61.276 62.100 -0.747 0.000 1.012 95 T CB 1.904 70.453 68.868 -0.532 0.000 1.298 95 T HN 0.741 nan 8.240 nan 0.000 0.502 96 A N 1.150 124.058 122.820 0.147 0.000 2.594 96 A HA 0.831 5.151 4.320 -0.000 0.000 0.291 96 A C -0.205 177.559 177.584 0.301 0.000 1.105 96 A CA -0.482 51.756 52.037 0.336 0.000 0.694 96 A CB 1.242 20.628 19.000 0.643 0.000 1.291 96 A HN 1.113 nan 8.150 nan 0.000 0.410 97 T N -0.294 114.426 114.554 0.277 0.000 2.845 97 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 97 T C 0.451 175.160 174.700 0.015 0.000 0.980 97 T CA 0.286 62.508 62.100 0.203 0.000 1.071 97 T CB 0.544 69.548 68.868 0.226 0.000 0.941 97 T HN 1.478 nan 8.240 nan 0.000 0.487 98 T N 1.424 115.972 114.554 -0.009 0.000 2.902 98 T HA 0.142 4.491 4.350 -0.000 0.000 0.301 98 T C 0.675 175.356 174.700 -0.033 0.000 1.012 98 T CA -0.604 61.427 62.100 -0.115 0.000 1.151 98 T CB -0.142 68.710 68.868 -0.026 0.000 0.946 98 T HN 0.433 nan 8.240 nan 0.000 0.542 99 F N 1.555 121.519 119.950 0.024 0.000 2.451 99 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 99 F C 2.049 177.861 175.800 0.020 0.000 1.101 99 F CA 0.403 58.412 58.000 0.015 0.000 1.436 99 F CB -0.684 38.312 39.000 -0.008 0.000 1.074 99 F HN 0.728 nan 8.300 nan 0.000 0.553 100 D N 0.335 120.826 120.400 0.152 0.000 2.296 100 D HA 0.002 4.642 4.640 -0.000 0.000 0.248 100 D C 2.212 178.553 176.300 0.068 0.000 1.162 100 D CA 0.894 54.952 54.000 0.098 0.000 0.956 100 D CB -0.971 39.870 40.800 0.069 0.000 1.011 100 D HN 0.108 nan 8.370 nan 0.000 0.404 101 A N 0.040 122.886 122.820 0.043 0.000 1.972 101 A HA 0.231 4.550 4.320 -0.000 0.000 0.219 101 A C 2.009 179.602 177.584 0.015 0.000 1.169 101 A CA 2.372 54.424 52.037 0.024 0.000 0.635 101 A CB -1.131 17.875 19.000 0.009 0.000 0.810 101 A HN 0.965 nan 8.150 nan 0.000 0.446 102 G N -0.999 107.818 108.800 0.028 0.000 2.160 102 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 102 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 102 G C -0.132 174.765 174.900 -0.005 0.000 1.022 102 G CA 0.517 45.634 45.100 0.028 0.000 0.741 102 G HN 0.773 nan 8.290 nan 0.000 0.508 103 E N 0.142 120.333 120.200 -0.015 0.000 2.199 103 E HA 0.597 4.947 4.350 -0.000 0.000 0.269 103 E C 0.663 177.255 176.600 -0.013 0.000 0.899 103 E CA -1.396 54.946 56.400 -0.097 0.000 0.772 103 E CB 1.037 30.656 29.700 -0.134 0.000 1.155 103 E HN 0.414 nan 8.360 nan 0.000 0.408 104 W N 2.705 124.000 121.300 -0.009 0.000 2.578 104 W HA 0.650 5.310 4.660 -0.000 0.000 0.353 104 W C -0.882 175.610 176.519 -0.046 0.000 1.088 104 W CA -0.892 56.438 57.345 -0.024 0.000 1.235 104 W CB 0.765 30.203 29.460 -0.038 0.000 1.362 104 W HN 0.525 nan 8.180 nan 0.000 0.592 105 T N -0.179 114.540 114.554 0.274 0.000 2.903 105 T HA 0.733 5.083 4.350 -0.000 0.000 0.299 105 T C -1.696 173.055 174.700 0.086 0.000 1.093 105 T CA -0.817 61.344 62.100 0.102 0.000 1.002 105 T CB 2.353 71.198 68.868 -0.038 0.000 1.127 105 T HN 0.528 nan 8.240 nan 0.000 0.488 106 L N 1.491 122.684 121.223 -0.049 0.000 2.482 106 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 106 L C -1.296 175.386 176.870 -0.314 0.000 0.957 106 L CA -0.528 54.245 54.840 -0.111 0.000 0.836 106 L CB 2.151 44.240 42.059 0.050 0.000 1.324 106 L HN 0.854 nan 8.230 nan 0.000 0.406 107 H N 2.919 122.009 119.070 0.033 0.000 2.595 107 H HA 0.566 5.121 4.556 -0.000 0.000 0.313 107 H C -0.593 174.767 175.328 0.053 0.000 1.023 107 H CA -0.288 55.799 56.048 0.065 0.000 1.218 107 H CB 1.932 31.735 29.762 0.070 0.000 1.403 107 H HN 0.623 nan 8.280 nan 0.000 0.477 108 T N 1.608 116.238 114.554 0.126 0.000 2.612 108 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 108 T C -1.061 173.635 174.700 -0.006 0.000 1.148 108 T CA -0.366 61.794 62.100 0.100 0.000 1.077 108 T CB 1.103 70.035 68.868 0.107 0.000 1.591 108 T HN 0.372 nan 8.240 nan 0.000 0.479 109 V N 0.145 120.039 119.914 -0.034 0.000 2.914 109 V HA 0.730 4.850 4.120 -0.000 0.000 0.314 109 V C -0.368 175.622 176.094 -0.172 0.000 1.084 109 V CA -1.083 61.098 62.300 -0.199 0.000 0.963 109 V CB 1.626 33.218 31.823 -0.385 0.000 1.025 109 V HN 0.928 nan 8.190 nan 0.000 0.432 110 K N 3.982 124.239 120.400 -0.238 0.000 2.383 110 K HA 0.351 4.670 4.320 -0.000 0.000 0.286 110 K C -2.288 174.103 176.600 -0.349 0.000 1.051 110 K CA -1.503 54.555 56.287 -0.383 0.000 0.974 110 K CB 0.759 32.947 32.500 -0.518 0.000 0.968 110 K HN 0.674 nan 8.250 nan 0.000 0.475 111 P HA 0.020 nan 4.420 nan 0.000 0.269 111 P C -0.092 177.020 177.300 -0.313 0.000 1.209 111 P CA -0.254 62.647 63.100 -0.332 0.000 0.776 111 P CB 0.783 32.292 31.700 -0.317 0.000 0.876 112 G N 1.023 109.628 108.800 -0.326 0.000 2.588 112 G HA2 0.381 4.341 3.960 -0.000 0.000 0.281 112 G HA3 0.381 4.341 3.960 -0.000 0.000 0.281 112 G C -0.529 174.243 174.900 -0.213 0.000 1.236 112 G CA -0.597 44.355 45.100 -0.247 0.000 0.969 112 G HN 0.366 nan 8.290 nan 0.000 0.504 113 V N -0.026 119.805 119.914 -0.138 0.000 2.583 113 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 113 V C 0.531 176.584 176.094 -0.067 0.000 1.051 113 V CA -0.258 61.997 62.300 -0.075 0.000 1.010 113 V CB 0.969 32.772 31.823 -0.034 0.000 0.988 113 V HN 0.740 nan 8.190 nan 0.000 0.478 114 V N 2.051 121.957 119.914 -0.013 0.000 2.876 114 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 114 V C -0.503 175.630 176.094 0.065 0.000 1.085 114 V CA -1.058 61.258 62.300 0.027 0.000 0.945 114 V CB 2.192 34.052 31.823 0.061 0.000 1.017 114 V HN 0.698 nan 8.190 nan 0.000 0.428 115 N N 3.267 121.998 118.700 0.051 0.000 2.508 115 N HA 0.374 5.114 4.740 -0.000 0.000 0.285 115 N C -0.125 175.410 175.510 0.042 0.000 1.144 115 N CA -0.316 52.759 53.050 0.040 0.000 0.978 115 N CB 1.262 39.764 38.487 0.025 0.000 1.180 115 N HN 1.047 nan 8.380 nan 0.000 0.484 116 N N -0.122 118.591 118.700 0.023 0.000 2.322 116 N HA 0.155 4.895 4.740 -0.000 0.000 0.270 116 N C 0.779 176.291 175.510 0.003 0.000 1.286 116 N CA -0.240 52.811 53.050 0.002 0.000 0.948 116 N CB -0.105 38.371 38.487 -0.018 0.000 1.164 116 N HN 0.416 nan 8.380 nan 0.000 0.551 117 A N -0.523 122.292 122.820 -0.009 0.000 1.940 117 A HA 0.038 4.357 4.320 -0.000 0.000 0.219 117 A C 1.872 179.455 177.584 -0.001 0.000 1.176 117 A CA 1.986 54.020 52.037 -0.005 0.000 0.631 117 A CB -1.338 17.655 19.000 -0.011 0.000 0.814 117 A HN 0.903 nan 8.150 nan 0.000 0.446 118 A N -1.434 121.384 122.820 -0.003 0.000 2.310 118 A HA 0.429 4.748 4.320 -0.000 0.000 0.230 118 A C 1.704 179.289 177.584 0.002 0.000 1.294 118 A CA 1.028 53.065 52.037 -0.001 0.000 0.898 118 A CB -1.365 17.634 19.000 -0.003 0.000 0.917 118 A HN 1.873 nan 8.150 nan 0.000 0.491 119 G N -1.413 107.390 108.800 0.005 0.000 2.189 119 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.267 119 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.267 119 G C 0.272 175.177 174.900 0.008 0.000 0.975 119 G CA 0.356 45.460 45.100 0.007 0.000 0.644 119 G HN 0.961 nan 8.290 nan 0.000 0.537 120 V N 1.565 121.483 119.914 0.007 0.000 2.530 120 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 120 V C -1.524 174.579 176.094 0.016 0.000 1.048 120 V CA -1.638 60.667 62.300 0.008 0.000 0.997 120 V CB 1.255 33.080 31.823 0.003 0.000 0.987 120 V HN 0.131 nan 8.190 nan 0.000 0.477 121 P HA 0.280 nan 4.420 nan 0.000 0.271 121 P C -0.499 176.830 177.300 0.049 0.000 1.216 121 P CA -0.017 63.103 63.100 0.032 0.000 0.771 121 P CB 0.475 32.190 31.700 0.024 0.000 0.864 122 M N 1.918 121.566 119.600 0.081 0.000 2.423 122 M HA 0.544 5.023 4.480 -0.000 0.000 0.335 122 M C 0.526 176.946 176.300 0.200 0.000 1.177 122 M CA -0.922 54.454 55.300 0.126 0.000 1.038 122 M CB 1.832 34.508 32.600 0.127 0.000 1.641 122 M HN 0.298 nan 8.290 nan 0.000 0.455 123 A N 2.936 125.930 122.820 0.290 0.000 2.425 123 A HA 0.434 4.753 4.320 -0.000 0.000 0.242 123 A C -2.415 175.385 177.584 0.360 0.000 1.077 123 A CA -1.121 51.113 52.037 0.328 0.000 0.781 123 A CB -0.828 18.422 19.000 0.417 0.000 1.020 123 A HN 0.444 nan 8.150 nan 0.000 0.494 124 P HA 0.112 nan 4.420 nan 0.000 0.261 124 P C -0.584 176.774 177.300 0.098 0.000 1.183 124 P CA 1.032 64.182 63.100 0.083 0.000 0.761 124 P CB 0.167 31.885 31.700 0.031 0.000 0.785 125 H N 1.818 120.785 119.070 -0.172 0.000 3.017 125 H HA 0.555 5.111 4.556 -0.000 0.000 0.346 125 H C -1.350 173.817 175.328 -0.268 0.000 1.286 125 H CA -1.083 54.681 56.048 -0.473 0.000 1.120 125 H CB 0.865 30.040 29.762 -0.978 0.000 1.860 125 H HN 0.167 nan 8.280 nan 0.000 0.542 126 I N 2.024 122.425 120.570 -0.282 0.000 2.433 126 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 126 I C -0.334 175.768 176.117 -0.025 0.000 1.001 126 I CA -0.834 60.367 61.300 -0.165 0.000 1.119 126 I CB 1.614 39.511 38.000 -0.172 0.000 1.289 126 I HN 0.405 nan 8.210 nan 0.000 0.438 127 N N 7.748 126.518 118.700 0.117 0.000 2.444 127 N HA 0.501 5.241 4.740 -0.000 0.000 0.271 127 N C -0.777 174.853 175.510 0.199 0.000 1.069 127 N CA -0.118 53.069 53.050 0.228 0.000 0.965 127 N CB 1.970 40.661 38.487 0.341 0.000 1.092 127 N HN 0.407 nan 8.380 nan 0.000 0.476 128 I N 0.712 121.410 120.570 0.214 0.000 2.569 128 I HA 0.250 4.420 4.170 -0.000 0.000 0.296 128 I C -0.113 176.146 176.117 0.237 0.000 1.028 128 I CA -0.633 60.760 61.300 0.154 0.000 1.082 128 I CB 1.974 40.032 38.000 0.096 0.000 1.264 128 I HN 0.223 nan 8.210 nan 0.000 0.429 129 S N 5.561 121.344 115.700 0.140 0.000 2.519 129 S HA 0.609 5.079 4.470 -0.000 0.000 0.309 129 S C -0.905 173.629 174.600 -0.109 0.000 1.100 129 S CA -0.452 57.774 58.200 0.043 0.000 1.059 129 S CB 1.748 65.036 63.200 0.148 0.000 1.008 129 S HN 0.397 nan 8.310 nan 0.000 0.478 130 L N 4.101 125.158 121.223 -0.278 0.000 2.341 130 L HA 0.811 5.151 4.340 -0.000 0.000 0.278 130 L C -1.868 174.789 176.870 -0.355 0.000 1.005 130 L CA -0.209 54.514 54.840 -0.194 0.000 0.818 130 L CB 0.580 42.577 42.059 -0.104 0.000 1.259 130 L HN 0.545 nan 8.230 nan 0.000 0.418 131 F N 4.082 124.064 119.950 0.054 0.000 2.565 131 F HA 0.931 5.458 4.527 -0.001 0.000 0.313 131 F C 0.156 176.012 175.800 0.093 0.000 1.091 131 F CA -0.121 57.939 58.000 0.100 0.000 0.915 131 F CB 2.146 41.269 39.000 0.206 0.000 1.208 131 F HN 0.763 nan 8.300 nan 0.000 0.453 132 A N 1.812 124.768 122.820 0.225 0.000 2.549 132 A HA 0.600 4.920 4.320 -0.000 0.000 0.291 132 A C -1.176 176.446 177.584 0.065 0.000 1.034 132 A CA -1.191 50.927 52.037 0.134 0.000 0.655 132 A CB 1.181 20.249 19.000 0.114 0.000 1.299 132 A HN 0.910 nan 8.150 nan 0.000 0.427 133 R N 0.390 120.906 120.500 0.027 0.000 2.570 133 R HA 0.445 4.784 4.340 -0.000 0.000 0.277 133 R C 0.935 177.235 176.300 -0.001 0.000 1.039 133 R CA 1.203 57.295 56.100 -0.013 0.000 1.065 133 R CB 0.243 30.509 30.300 -0.058 0.000 0.964 133 R HN 2.559 nan 8.270 nan 0.000 0.428 134 G N 3.069 111.864 108.800 -0.008 0.000 2.213 134 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 134 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 134 G C 0.086 174.974 174.900 -0.021 0.000 0.991 134 G CA 0.118 45.212 45.100 -0.010 0.000 0.629 134 G HN 0.583 nan 8.290 nan 0.000 0.517 135 I N 2.085 122.645 120.570 -0.018 0.000 2.330 135 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 135 I C 1.019 177.122 176.117 -0.024 0.000 1.025 135 I CA -0.999 60.274 61.300 -0.046 0.000 1.197 135 I CB 1.207 39.165 38.000 -0.070 0.000 1.358 135 I HN -0.064 nan 8.210 nan 0.000 0.467 136 N N 5.211 123.887 118.700 -0.041 0.000 2.142 136 N HA 0.021 4.761 4.740 -0.000 0.000 0.186 136 N C 0.328 175.829 175.510 -0.014 0.000 1.023 136 N CA 1.339 54.375 53.050 -0.023 0.000 0.852 136 N CB 0.552 39.019 38.487 -0.033 0.000 0.998 136 N HN 0.524 nan 8.380 nan 0.000 0.424 137 I N 1.646 122.172 120.570 -0.074 0.000 2.533 137 I HA 0.078 4.247 4.170 -0.000 0.000 0.290 137 I C -0.297 175.653 176.117 -0.278 0.000 1.056 137 I CA -0.905 60.324 61.300 -0.117 0.000 1.057 137 I CB 1.393 39.298 38.000 -0.158 0.000 1.240 137 I HN 0.151 nan 8.210 nan 0.000 0.423 138 H N 6.805 125.665 119.070 -0.351 0.000 2.929 138 H HA 0.185 4.741 4.556 -0.000 0.000 0.358 138 H C -1.411 173.508 175.328 -0.682 0.000 1.111 138 H CA -0.165 55.463 56.048 -0.700 0.000 1.409 138 H CB 0.458 29.302 29.762 -1.532 0.000 1.373 138 H HN 0.477 nan 8.280 nan 0.000 0.610 139 L N 3.318 124.132 121.223 -0.681 0.000 2.296 139 L HA 0.235 4.574 4.340 -0.000 0.000 0.286 139 L C 0.279 176.934 176.870 -0.358 0.000 1.023 139 L CA -0.692 53.767 54.840 -0.634 0.000 0.812 139 L CB 1.067 42.568 42.059 -0.930 0.000 1.223 139 L HN 0.556 nan 8.230 nan 0.000 0.421 140 H N 1.583 120.645 119.070 -0.013 0.000 2.489 140 H HA 0.484 5.039 4.556 -0.000 0.000 0.322 140 H C -0.327 175.285 175.328 0.473 0.000 1.091 140 H CA -0.123 56.077 56.048 0.254 0.000 1.291 140 H CB 2.155 32.118 29.762 0.335 0.000 1.436 140 H HN 0.515 nan 8.280 nan 0.000 0.480 141 T N 2.149 117.070 114.554 0.613 0.000 2.787 141 T HA 0.502 4.851 4.350 -0.000 0.000 0.297 141 T C -0.816 174.177 174.700 0.488 0.000 1.221 141 T CA -0.782 61.626 62.100 0.514 0.000 1.006 141 T CB 1.898 70.986 68.868 0.367 0.000 1.328 141 T HN 0.604 nan 8.240 nan 0.000 0.509 142 R N 1.022 121.783 120.500 0.435 0.000 2.686 142 R HA 0.669 5.009 4.340 -0.000 0.000 0.286 142 R C -1.251 174.956 176.300 -0.157 0.000 0.969 142 R CA -0.825 55.376 56.100 0.169 0.000 0.898 142 R CB 2.119 32.506 30.300 0.145 0.000 1.183 142 R HN 0.511 nan 8.270 nan 0.000 0.456 143 L N 2.885 123.803 121.223 -0.509 0.000 2.313 143 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 143 L C -1.534 174.867 176.870 -0.781 0.000 1.013 143 L CA -0.568 53.698 54.840 -0.956 0.000 0.816 143 L CB 0.721 42.058 42.059 -1.204 0.000 1.236 143 L HN 0.573 nan 8.230 nan 0.000 0.419 144 Y N 3.378 123.332 120.300 -0.576 0.000 2.587 144 Y HA 0.555 5.104 4.550 -0.000 0.000 0.337 144 Y C -0.621 174.894 175.900 -0.640 0.000 1.065 144 Y CA -0.428 57.414 58.100 -0.431 0.000 1.126 144 Y CB 1.772 40.165 38.460 -0.111 0.000 1.279 144 Y HN 0.375 nan 8.280 nan 0.000 0.489 145 F N 0.863 120.830 119.950 0.029 0.000 2.443 145 F HA 0.223 4.750 4.527 -0.000 0.000 0.335 145 F C 0.982 176.843 175.800 0.103 0.000 1.104 145 F CA -1.098 56.862 58.000 -0.067 0.000 1.013 145 F CB 0.987 39.808 39.000 -0.299 0.000 1.136 145 F HN 0.553 nan 8.300 nan 0.000 0.470 146 D N -0.121 120.489 120.400 0.350 0.000 2.264 146 D HA -0.174 4.465 4.640 -0.000 0.000 0.208 146 D C 0.799 177.233 176.300 0.224 0.000 0.966 146 D CA 0.909 55.056 54.000 0.247 0.000 0.864 146 D CB -0.565 40.360 40.800 0.209 0.000 0.933 146 D HN 0.552 nan 8.370 nan 0.000 0.499 147 D N 0.061 120.635 120.400 0.291 0.000 2.370 147 D HA -0.029 4.611 4.640 -0.000 0.000 0.230 147 D C 0.206 176.592 176.300 0.144 0.000 1.143 147 D CA -0.056 54.059 54.000 0.192 0.000 0.834 147 D CB -0.140 40.778 40.800 0.197 0.000 0.944 147 D HN 0.100 nan 8.370 nan 0.000 0.504 148 E N -0.049 120.245 120.200 0.157 0.000 3.105 148 E HA 0.290 4.640 4.350 -0.000 0.000 0.198 148 E C 1.221 177.879 176.600 0.097 0.000 0.976 148 E CA -0.228 56.245 56.400 0.122 0.000 1.219 148 E CB 0.920 30.720 29.700 0.166 0.000 1.081 148 E HN 0.252 nan 8.360 nan 0.000 0.464 149 A N 0.993 123.861 122.820 0.079 0.000 1.896 149 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 149 A C 2.124 179.727 177.584 0.031 0.000 1.206 149 A CA 1.927 53.993 52.037 0.049 0.000 0.647 149 A CB -0.368 18.658 19.000 0.043 0.000 0.828 149 A HN 0.287 nan 8.150 nan 0.000 0.455 150 Q N -1.127 118.691 119.800 0.031 0.000 2.014 150 Q HA -0.179 4.161 4.340 -0.000 0.000 0.207 150 Q C 2.517 178.530 176.000 0.021 0.000 0.993 150 Q CA 1.820 57.635 55.803 0.021 0.000 0.850 150 Q CB -0.429 28.320 28.738 0.018 0.000 0.916 150 Q HN 0.719 nan 8.270 nan 0.000 0.417 151 A N 1.211 124.053 122.820 0.036 0.000 1.902 151 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 151 A C 1.758 179.364 177.584 0.037 0.000 1.181 151 A CA 1.698 53.762 52.037 0.046 0.000 0.623 151 A CB -0.621 18.422 19.000 0.073 0.000 0.818 151 A HN 0.324 nan 8.150 nan 0.000 0.443 152 N N 0.687 119.405 118.700 0.030 0.000 2.104 152 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 152 N C 1.764 177.226 175.510 -0.079 0.000 1.024 152 N CA 1.709 54.730 53.050 -0.049 0.000 0.853 152 N CB -0.654 37.797 38.487 -0.061 0.000 1.008 152 N HN 0.476 nan 8.380 nan 0.000 0.424 153 A N 0.581 123.379 122.820 -0.037 0.000 2.070 153 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 153 A C 1.848 179.413 177.584 -0.032 0.000 1.159 153 A CA 1.196 53.211 52.037 -0.036 0.000 0.656 153 A CB -0.119 18.871 19.000 -0.018 0.000 0.800 153 A HN 0.226 nan 8.150 nan 0.000 0.453 154 K N -1.516 118.871 120.400 -0.022 0.000 2.358 154 K HA 0.114 4.434 4.320 -0.000 0.000 0.197 154 K C 0.064 176.655 176.600 -0.014 0.000 1.025 154 K CA -0.255 56.024 56.287 -0.013 0.000 1.104 154 K CB 0.043 32.544 32.500 0.000 0.000 0.855 154 K HN 0.397 nan 8.250 nan 0.000 0.531 155 C N 3.936 123.219 119.300 -0.028 0.000 2.592 155 C HA 0.055 4.515 4.460 -0.000 0.000 0.408 155 C C -0.863 174.108 174.990 -0.031 0.000 1.436 155 C CA -1.618 57.389 59.018 -0.019 0.000 1.595 155 C CB 0.378 28.090 27.740 -0.047 0.000 2.487 155 C HN 0.328 nan 8.230 nan 0.000 0.610 156 P HA -0.093 nan 4.420 nan 0.000 0.220 156 P C 1.447 178.724 177.300 -0.038 0.000 1.148 156 P CA 1.374 64.460 63.100 -0.024 0.000 0.803 156 P CB 0.057 31.745 31.700 -0.021 0.000 0.782 157 V N -0.265 119.618 119.914 -0.052 0.000 2.331 157 V HA -0.125 3.994 4.120 -0.000 0.000 0.242 157 V C 2.548 178.629 176.094 -0.022 0.000 1.034 157 V CA 1.023 63.277 62.300 -0.077 0.000 1.027 157 V CB -1.215 30.509 31.823 -0.165 0.000 0.667 157 V HN -0.013 nan 8.190 nan 0.000 0.457 158 L N 1.015 122.202 121.223 -0.061 0.000 2.079 158 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 158 L C 2.092 178.937 176.870 -0.041 0.000 1.081 158 L CA 1.801 56.579 54.840 -0.104 0.000 0.752 158 L CB -1.224 40.619 42.059 -0.360 0.000 0.896 158 L HN 0.373 nan 8.230 nan 0.000 0.433 159 N N -0.766 117.910 118.700 -0.040 0.000 2.550 159 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 159 N C 1.701 177.214 175.510 0.004 0.000 1.110 159 N CA 0.599 53.636 53.050 -0.020 0.000 0.912 159 N CB 0.046 38.519 38.487 -0.023 0.000 0.968 159 N HN 0.402 nan 8.380 nan 0.000 0.448 160 L N 0.549 121.787 121.223 0.024 0.000 2.418 160 L HA 0.153 4.493 4.340 -0.000 0.000 0.218 160 L C 0.537 177.448 176.870 0.068 0.000 1.125 160 L CA 0.193 55.061 54.840 0.046 0.000 0.835 160 L CB 0.050 42.140 42.059 0.052 0.000 0.953 160 L HN -0.009 nan 8.230 nan 0.000 0.454 161 I N 0.373 120.986 120.570 0.072 0.000 2.421 161 I HA -0.039 4.131 4.170 -0.000 0.000 0.291 161 I C 1.323 177.455 176.117 0.026 0.000 1.089 161 I CA 0.006 61.343 61.300 0.060 0.000 1.354 161 I CB 0.734 38.769 38.000 0.058 0.000 1.413 161 I HN 0.182 nan 8.210 nan 0.000 0.513 162 E N 4.104 124.318 120.200 0.024 0.000 2.065 162 E HA -0.212 4.137 4.350 -0.000 0.000 0.201 162 E C 0.345 176.947 176.600 0.003 0.000 1.016 162 E CA 1.245 57.653 56.400 0.013 0.000 0.818 162 E CB 0.088 29.796 29.700 0.013 0.000 0.749 162 E HN 0.572 nan 8.360 nan 0.000 0.453 163 Q N 0.138 119.937 119.800 -0.001 0.000 2.360 163 Q HA 0.110 4.450 4.340 -0.000 0.000 0.254 163 Q C -1.856 174.136 176.000 -0.013 0.000 0.975 163 Q CA -1.927 53.871 55.803 -0.008 0.000 0.912 163 Q CB 1.207 29.937 28.738 -0.012 0.000 1.212 163 Q HN 0.039 nan 8.270 nan 0.000 0.452 164 P HA -0.216 nan 4.420 nan 0.000 0.217 164 P C 0.629 177.917 177.300 -0.021 0.000 1.151 164 P CA 1.462 64.551 63.100 -0.018 0.000 0.849 164 P CB 0.502 32.192 31.700 -0.016 0.000 0.787 165 Q N -0.719 119.069 119.800 -0.020 0.000 2.226 165 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 165 Q C 2.208 178.191 176.000 -0.028 0.000 0.975 165 Q CA 1.206 56.996 55.803 -0.022 0.000 0.866 165 Q CB -0.744 27.981 28.738 -0.021 0.000 0.915 165 Q HN 0.324 nan 8.270 nan 0.000 0.440 166 R N 0.374 120.855 120.500 -0.032 0.000 2.090 166 R HA 0.036 4.375 4.340 -0.000 0.000 0.228 166 R C 2.133 178.406 176.300 -0.045 0.000 1.110 166 R CA 0.979 57.052 56.100 -0.046 0.000 0.973 166 R CB -0.131 30.139 30.300 -0.049 0.000 0.869 166 R HN 0.277 nan 8.270 nan 0.000 0.440 167 R N 1.007 121.488 120.500 -0.032 0.000 2.120 167 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 167 R C 1.927 178.215 176.300 -0.020 0.000 1.123 167 R CA 1.267 57.348 56.100 -0.032 0.000 0.975 167 R CB -0.205 30.063 30.300 -0.052 0.000 0.866 167 R HN 0.410 nan 8.270 nan 0.000 0.446 168 E N 0.356 120.548 120.200 -0.014 0.000 2.267 168 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 168 E C 1.906 178.526 176.600 0.033 0.000 0.998 168 E CA 1.625 58.030 56.400 0.008 0.000 0.830 168 E CB -0.235 29.466 29.700 0.001 0.000 0.751 168 E HN 0.480 nan 8.360 nan 0.000 0.491 169 T N -0.549 114.011 114.554 0.010 0.000 2.962 169 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 169 T C 1.721 176.503 174.700 0.137 0.000 1.088 169 T CA 0.642 62.745 62.100 0.006 0.000 1.127 169 T CB -0.161 68.655 68.868 -0.087 0.000 0.883 169 T HN 0.116 nan 8.240 nan 0.000 0.493 170 L N 0.166 121.499 121.223 0.183 0.000 2.607 170 L HA 0.460 4.800 4.340 -0.000 0.000 0.228 170 L C 0.307 177.357 176.870 0.300 0.000 1.123 170 L CA -0.129 54.917 54.840 0.343 0.000 0.890 170 L CB -0.101 42.129 42.059 0.284 0.000 1.103 170 L HN 0.278 nan 8.230 nan 0.000 0.468 171 I N 0.836 121.546 120.570 0.234 0.000 2.304 171 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 171 I C 0.613 176.859 176.117 0.215 0.000 1.018 171 I CA -0.339 61.061 61.300 0.166 0.000 1.260 171 I CB 1.426 39.492 38.000 0.110 0.000 1.390 171 I HN -0.039 nan 8.210 nan 0.000 0.475 172 A N 5.220 128.119 122.820 0.131 0.000 2.388 172 A HA 0.638 4.958 4.320 -0.000 0.000 0.257 172 A C 0.324 178.103 177.584 0.325 0.000 1.095 172 A CA -0.529 51.650 52.037 0.237 0.000 0.791 172 A CB 0.341 19.372 19.000 0.052 0.000 1.029 172 A HN 0.729 nan 8.150 nan 0.000 0.489 173 K N 2.479 123.059 120.400 0.299 0.000 2.262 173 K HA 0.411 4.731 4.320 -0.000 0.000 0.282 173 K C 0.209 176.924 176.600 0.193 0.000 1.066 173 K CA -0.505 55.918 56.287 0.227 0.000 0.901 173 K CB 0.323 32.899 32.500 0.126 0.000 1.089 173 K HN 0.893 nan 8.250 nan 0.000 0.476 174 R N 1.662 122.233 120.500 0.119 0.000 2.489 174 R HA 0.345 4.685 4.340 -0.000 0.000 0.287 174 R C 0.134 176.323 176.300 -0.184 0.000 1.053 174 R CA 0.613 56.533 56.100 -0.299 0.000 1.036 174 R CB -0.357 29.740 30.300 -0.338 0.000 0.966 174 R HN 0.996 nan 8.270 nan 0.000 0.432 175 C N 0.778 119.930 119.300 -0.246 0.000 3.275 175 C HA 0.715 5.175 4.460 -0.000 0.000 0.373 175 C C -1.000 173.906 174.990 -0.139 0.000 1.934 175 C CA -0.954 57.985 59.018 -0.132 0.000 1.228 175 C CB 1.464 29.162 27.740 -0.070 0.000 2.317 175 C HN 0.875 nan 8.230 nan 0.000 0.437 176 E N -0.571 119.581 120.200 -0.081 0.000 2.308 176 E HA 0.691 5.041 4.350 -0.000 0.000 0.275 176 E C -1.929 174.649 176.600 -0.036 0.000 0.890 176 E CA -0.385 55.979 56.400 -0.059 0.000 0.754 176 E CB 2.368 32.037 29.700 -0.050 0.000 1.207 176 E HN 0.643 nan 8.360 nan 0.000 0.426 177 V N 4.025 123.926 119.914 -0.022 0.000 2.443 177 V HA 0.208 4.328 4.120 -0.000 0.000 0.293 177 V C -0.883 175.215 176.094 0.005 0.000 1.021 177 V CA -0.577 61.718 62.300 -0.008 0.000 0.848 177 V CB 1.438 33.257 31.823 -0.008 0.000 0.998 177 V HN 0.971 nan 8.190 nan 0.000 0.424 178 D N 4.107 124.510 120.400 0.004 0.000 2.689 178 D HA -0.151 4.489 4.640 -0.000 0.000 0.237 178 D C 1.174 177.478 176.300 0.006 0.000 1.148 178 D CA 1.284 55.289 54.000 0.009 0.000 0.656 178 D CB -0.798 40.012 40.800 0.017 0.000 1.050 178 D HN 1.365 nan 8.370 nan 0.000 0.426 179 G N 0.077 108.875 108.800 -0.002 0.000 2.341 179 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.292 179 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.292 179 G C 0.138 175.035 174.900 -0.004 0.000 1.021 179 G CA 0.880 45.975 45.100 -0.007 0.000 0.905 179 G HN 0.638 nan 8.290 nan 0.000 0.508 180 K N -0.072 120.327 120.400 -0.002 0.000 2.378 180 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 180 K C 0.262 176.857 176.600 -0.009 0.000 0.931 180 K CA -0.518 55.774 56.287 0.009 0.000 0.794 180 K CB 1.143 33.664 32.500 0.035 0.000 1.181 180 K HN -0.023 nan 8.250 nan 0.000 0.425 181 T N 2.843 117.390 114.554 -0.011 0.000 2.829 181 T HA 0.455 4.805 4.350 -0.000 0.000 0.293 181 T C -0.390 174.288 174.700 -0.037 0.000 0.970 181 T CA 0.409 62.475 62.100 -0.057 0.000 1.168 181 T CB 0.176 69.017 68.868 -0.044 0.000 0.911 181 T HN 0.654 nan 8.240 nan 0.000 0.535 182 A N 3.636 126.385 122.820 -0.119 0.000 2.479 182 A HA 0.852 5.172 4.320 -0.000 0.000 0.296 182 A C -1.744 175.734 177.584 -0.177 0.000 1.121 182 A CA -0.848 51.160 52.037 -0.048 0.000 0.743 182 A CB 1.394 20.377 19.000 -0.027 0.000 1.323 182 A HN 0.736 nan 8.150 nan 0.000 0.415 183 Y N -0.458 119.890 120.300 0.081 0.000 2.457 183 Y HA 0.632 5.182 4.550 -0.000 0.000 0.343 183 Y C 0.116 176.052 175.900 0.061 0.000 0.994 183 Y CA -0.465 57.705 58.100 0.117 0.000 1.031 183 Y CB 2.158 40.749 38.460 0.218 0.000 1.246 183 Y HN 0.790 nan 8.280 nan 0.000 0.449 184 R N 3.197 123.828 120.500 0.218 0.000 2.387 184 R HA 0.565 4.905 4.340 -0.000 0.000 0.314 184 R C -2.123 174.317 176.300 0.233 0.000 0.958 184 R CA -0.507 55.660 56.100 0.112 0.000 0.846 184 R CB 0.684 31.002 30.300 0.030 0.000 1.147 184 R HN 0.636 nan 8.270 nan 0.000 0.447 185 F N 4.734 124.701 119.950 0.027 0.000 2.676 185 F HA 0.365 4.891 4.527 -0.000 0.000 0.371 185 F C -1.205 174.694 175.800 0.165 0.000 1.141 185 F CA -1.016 57.058 58.000 0.123 0.000 1.133 185 F CB 0.893 40.019 39.000 0.209 0.000 1.376 185 F HN 0.533 nan 8.300 nan 0.000 0.491 186 D N 5.543 125.820 120.400 -0.206 0.000 2.264 186 D HA 0.439 5.079 4.640 -0.000 0.000 0.249 186 D C -0.151 175.935 176.300 -0.357 0.000 1.070 186 D CA 0.214 54.133 54.000 -0.134 0.000 0.912 186 D CB 2.134 42.956 40.800 0.038 0.000 1.193 186 D HN 0.398 nan 8.370 nan 0.000 0.427 187 I N 1.876 122.371 120.570 -0.125 0.000 2.406 187 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 187 I C 0.168 176.348 176.117 0.105 0.000 0.999 187 I CA -0.723 60.510 61.300 -0.111 0.000 1.124 187 I CB 1.394 39.413 38.000 0.031 0.000 1.289 187 I HN -0.044 nan 8.210 nan 0.000 0.441 188 R N 6.572 127.109 120.500 0.062 0.000 2.275 188 R HA 0.449 4.789 4.340 -0.000 0.000 0.326 188 R C 0.586 176.991 176.300 0.174 0.000 0.973 188 R CA -0.495 55.680 56.100 0.124 0.000 0.854 188 R CB 1.572 31.885 30.300 0.022 0.000 1.156 188 R HN 0.677 nan 8.270 nan 0.000 0.487 189 I N 0.690 121.402 120.570 0.236 0.000 2.315 189 I HA -0.194 3.975 4.170 -0.000 0.000 0.248 189 I C 1.050 177.305 176.117 0.230 0.000 1.117 189 I CA 1.394 62.873 61.300 0.297 0.000 1.404 189 I CB 0.081 38.160 38.000 0.132 0.000 1.071 189 I HN 0.488 nan 8.210 nan 0.000 0.419 190 Q N -0.255 119.623 119.800 0.131 0.000 2.379 190 Q HA 0.472 4.812 4.340 -0.000 0.000 0.278 190 Q C -0.270 175.753 176.000 0.039 0.000 1.068 190 Q CA 0.106 55.957 55.803 0.080 0.000 0.816 190 Q CB 2.324 31.098 28.738 0.059 0.000 1.387 190 Q HN 0.306 nan 8.270 nan 0.000 0.413 191 G N 2.239 111.051 108.800 0.020 0.000 2.499 191 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.232 191 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.232 191 G C -0.717 174.169 174.900 -0.023 0.000 1.251 191 G CA -0.082 45.014 45.100 -0.006 0.000 0.917 191 G HN 0.701 nan 8.290 nan 0.000 0.580 192 E N 1.587 121.763 120.200 -0.040 0.000 2.493 192 E HA 0.376 4.725 4.350 -0.000 0.000 0.255 192 E C 1.355 177.916 176.600 -0.065 0.000 0.999 192 E CA 1.290 57.658 56.400 -0.053 0.000 0.934 192 E CB -0.393 29.269 29.700 -0.063 0.000 0.940 192 E HN 2.290 nan 8.360 nan 0.000 0.473 193 G N 3.957 112.720 108.800 -0.062 0.000 2.176 193 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.252 193 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.252 193 G C 0.106 174.957 174.900 -0.082 0.000 1.024 193 G CA 0.533 45.589 45.100 -0.073 0.000 0.755 193 G HN 0.678 nan 8.290 nan 0.000 0.507 194 E N 0.954 121.114 120.200 -0.068 0.000 2.465 194 E HA 0.274 4.624 4.350 -0.000 0.000 0.260 194 E C 0.630 177.123 176.600 -0.177 0.000 0.980 194 E CA 0.311 56.668 56.400 -0.070 0.000 0.927 194 E CB 0.244 29.932 29.700 -0.020 0.000 0.934 194 E HN 0.240 nan 8.360 nan 0.000 0.459 195 T N 3.450 117.826 114.554 -0.296 0.000 2.916 195 T HA 0.074 4.424 4.350 -0.000 0.000 0.303 195 T C 0.008 174.168 174.700 -0.900 0.000 1.025 195 T CA -0.653 61.116 62.100 -0.552 0.000 1.142 195 T CB 0.945 69.416 68.868 -0.661 0.000 0.947 195 T HN 0.291 nan 8.240 nan 0.000 0.544 196 V N 4.194 123.718 119.914 -0.651 0.000 2.585 196 V HA 0.236 4.356 4.120 -0.000 0.000 0.296 196 V C -0.324 175.202 176.094 -0.947 0.000 1.035 196 V CA 0.263 62.187 62.300 -0.628 0.000 1.084 196 V CB -0.380 31.167 31.823 -0.459 0.000 0.953 196 V HN 0.646 nan 8.190 nan 0.000 0.483 197 F N 4.432 124.156 119.950 -0.377 0.000 2.540 197 F HA 0.694 5.221 4.527 -0.000 0.000 0.317 197 F C -0.290 175.340 175.800 -0.282 0.000 1.104 197 F CA -0.876 56.947 58.000 -0.295 0.000 0.913 197 F CB 1.424 40.349 39.000 -0.126 0.000 1.170 197 F HN 0.237 nan 8.300 nan 0.000 0.450 198 F N 0.659 120.808 119.950 0.331 0.000 2.497 198 F HA 0.517 5.044 4.527 -0.001 0.000 0.331 198 F C -0.168 175.741 175.800 0.181 0.000 1.060 198 F CA -1.010 57.148 58.000 0.264 0.000 0.989 198 F CB 1.222 40.433 39.000 0.352 0.000 1.245 198 F HN 0.298 nan 8.300 nan 0.000 0.486 199 D N 0.761 121.372 120.400 0.352 0.000 2.646 199 D HA 0.593 5.233 4.640 -0.000 0.000 0.245 199 D C -1.220 175.173 176.300 0.155 0.000 1.099 199 D CA -0.228 53.826 54.000 0.090 0.000 0.849 199 D CB 1.261 42.097 40.800 0.061 0.000 1.448 199 D HN 0.278 nan 8.370 nan 0.000 0.489 200 F N 0.000 119.963 119.950 0.022 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 200 F CB 0.000 38.938 39.000 -0.103 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574