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 1coj_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHKLEPKDHL KPQNLEGISN EQIEPHFEAH YKGYVAKYNE IQEKLADQNF DATA SEQUENCE ADRSKANQNY SEYRELKVEE TFNYMGVVLH ELYFGMLTPG GKGEPSEALK DATA SEQUENCE KKIEEDIGGL DACTNELKAA AMAFRGWAIL GLDIFSGRLV VNGLDAHNVY DATA SEQUENCE NLTGLIPLIV IDTYEHAYYV DYKNKRPPYI DAFFKNINWD VVNERFEKAM DATA SEQUENCE KAYEALKDFI K 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.146 176.094 0.087 0.000 1.182 2 V CA 0.000 62.323 62.300 0.039 0.000 1.235 2 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 3 H N 2.816 121.895 119.070 0.016 0.000 2.969 3 H HA 0.631 5.186 4.556 -0.003 0.000 0.269 3 H C -0.010 175.388 175.328 0.118 0.000 1.223 3 H CA 0.230 56.315 56.048 0.060 0.000 1.400 3 H CB 0.266 30.068 29.762 0.067 0.000 1.500 3 H HN 0.669 nan 8.280 nan 0.000 0.486 4 K N 3.601 123.909 120.400 -0.153 0.000 2.090 4 K HA 0.378 4.697 4.320 -0.002 0.000 0.249 4 K C -0.884 175.599 176.600 -0.194 0.000 0.995 4 K CA -0.976 55.239 56.287 -0.120 0.000 0.914 4 K CB 1.297 33.775 32.500 -0.037 0.000 1.057 4 K HN 0.297 nan 8.250 nan 0.000 0.462 5 L N 1.162 122.353 121.223 -0.055 0.000 2.301 5 L HA 0.441 4.780 4.340 -0.002 0.000 0.264 5 L C -0.557 176.296 176.870 -0.027 0.000 1.016 5 L CA -0.451 54.354 54.840 -0.059 0.000 0.821 5 L CB 1.715 43.730 42.059 -0.074 0.000 1.346 5 L HN 0.516 nan 8.230 nan 0.000 0.429 6 E N 1.366 121.555 120.200 -0.019 0.000 2.314 6 E HA 0.470 4.819 4.350 -0.002 0.000 0.272 6 E C -2.511 174.077 176.600 -0.019 0.000 0.884 6 E CA -1.712 54.675 56.400 -0.022 0.000 0.753 6 E CB 1.858 31.563 29.700 0.008 0.000 1.213 6 E HN 0.316 nan 8.360 nan 0.000 0.432 7 P HA 0.114 nan 4.420 nan 0.000 0.269 7 P C -0.713 176.671 177.300 0.139 0.000 1.215 7 P CA -0.158 62.911 63.100 -0.051 0.000 0.780 7 P CB 0.777 32.344 31.700 -0.221 0.000 0.898 8 K N 2.088 122.646 120.400 0.264 0.000 2.290 8 K HA 0.137 4.455 4.320 -0.002 0.000 0.250 8 K C 0.583 177.301 176.600 0.196 0.000 1.092 8 K CA -0.377 56.004 56.287 0.155 0.000 1.006 8 K CB 0.484 32.977 32.500 -0.013 0.000 1.549 8 K HN 0.330 nan 8.250 nan 0.000 0.436 9 D N 1.614 122.173 120.400 0.265 0.000 2.182 9 D HA -0.196 4.442 4.640 -0.002 0.000 0.201 9 D C 1.667 177.994 176.300 0.045 0.000 0.986 9 D CA 1.353 55.507 54.000 0.257 0.000 0.847 9 D CB 0.191 41.096 40.800 0.175 0.000 0.942 9 D HN 0.659 nan 8.370 nan 0.000 0.467 10 H N -0.072 119.039 119.070 0.068 0.000 2.560 10 H HA -0.052 4.503 4.556 -0.002 0.000 0.283 10 H C 1.719 177.032 175.328 -0.024 0.000 1.028 10 H CA 0.217 56.266 56.048 0.001 0.000 1.221 10 H CB -0.117 29.656 29.762 0.018 0.000 1.363 10 H HN 0.092 nan 8.280 nan 0.000 0.594 11 L N 0.989 122.003 121.223 -0.348 0.000 2.509 11 L HA 0.119 4.457 4.340 -0.002 0.000 0.222 11 L C 1.047 177.765 176.870 -0.254 0.000 1.123 11 L CA 0.413 55.124 54.840 -0.216 0.000 0.856 11 L CB -0.378 41.603 42.059 -0.131 0.000 0.985 11 L HN 0.089 nan 8.230 nan 0.000 0.456 12 K N 1.729 121.756 120.400 -0.621 0.000 2.419 12 K HA 0.101 4.420 4.320 -0.002 0.000 0.282 12 K C -2.158 174.140 176.600 -0.503 0.000 1.056 12 K CA -1.356 54.290 56.287 -1.069 0.000 1.035 12 K CB 0.521 32.130 32.500 -1.485 0.000 0.921 12 K HN -0.032 nan 8.250 nan 0.000 0.472 13 P HA 0.193 nan 4.420 nan 0.000 0.276 13 P C -1.419 175.793 177.300 -0.147 0.000 1.244 13 P CA -0.508 62.495 63.100 -0.161 0.000 0.801 13 P CB 1.048 32.723 31.700 -0.043 0.000 1.006 14 Q N 1.140 120.885 119.800 -0.091 0.000 2.353 14 Q HA 0.380 4.719 4.340 -0.002 0.000 0.275 14 Q C -0.939 175.041 176.000 -0.033 0.000 1.029 14 Q CA -0.354 55.410 55.803 -0.065 0.000 0.848 14 Q CB 1.018 29.706 28.738 -0.082 0.000 1.390 14 Q HN 0.317 nan 8.270 nan 0.000 0.401 15 N N 1.109 119.802 118.700 -0.012 0.000 2.754 15 N HA -0.196 4.543 4.740 -0.002 0.000 0.248 15 N C -0.951 174.564 175.510 0.008 0.000 1.093 15 N CA 0.718 53.768 53.050 0.000 0.000 0.699 15 N CB -1.462 37.020 38.487 -0.007 0.000 1.016 15 N HN 0.538 nan 8.380 nan 0.000 0.552 16 L N 0.373 121.609 121.223 0.021 0.000 2.473 16 L HA 0.119 4.458 4.340 -0.002 0.000 0.268 16 L C 1.295 178.192 176.870 0.046 0.000 1.215 16 L CA 0.129 54.984 54.840 0.026 0.000 0.823 16 L CB 0.397 42.483 42.059 0.046 0.000 1.099 16 L HN 0.157 nan 8.230 nan 0.000 0.483 17 E N 0.873 121.097 120.200 0.041 0.000 1.996 17 E HA 0.286 4.635 4.350 -0.002 0.000 0.280 17 E C 0.681 177.342 176.600 0.102 0.000 1.092 17 E CA 0.599 57.034 56.400 0.058 0.000 0.862 17 E CB 0.222 29.946 29.700 0.041 0.000 1.066 17 E HN 0.775 nan 8.360 nan 0.000 0.396 18 G N 4.429 113.309 108.800 0.133 0.000 2.195 18 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.224 18 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.224 18 G C 0.171 175.248 174.900 0.294 0.000 0.990 18 G CA 0.012 45.246 45.100 0.223 0.000 0.639 18 G HN 0.552 nan 8.290 nan 0.000 0.514 19 I N 2.678 123.385 120.570 0.229 0.000 2.448 19 I HA 0.396 4.565 4.170 -0.002 0.000 0.281 19 I C 0.819 177.037 176.117 0.168 0.000 1.027 19 I CA -0.394 61.067 61.300 0.269 0.000 1.111 19 I CB 1.736 39.939 38.000 0.338 0.000 1.236 19 I HN 0.306 nan 8.210 nan 0.000 0.452 20 S N 3.258 119.031 115.700 0.123 0.000 2.589 20 S HA 0.171 4.640 4.470 -0.002 0.000 0.265 20 S C 0.747 175.402 174.600 0.092 0.000 1.342 20 S CA -0.221 58.027 58.200 0.079 0.000 1.005 20 S CB 0.827 64.051 63.200 0.040 0.000 0.909 20 S HN 0.683 nan 8.310 nan 0.000 0.555 21 N N 0.456 119.191 118.700 0.058 0.000 2.331 21 N HA -0.099 4.640 4.740 -0.002 0.000 0.180 21 N C 1.801 177.348 175.510 0.061 0.000 1.019 21 N CA 0.916 53.994 53.050 0.047 0.000 0.881 21 N CB -0.141 38.355 38.487 0.016 0.000 0.972 21 N HN 0.855 nan 8.380 nan 0.000 0.435 22 E N 1.045 121.279 120.200 0.057 0.000 2.110 22 E HA -0.272 4.076 4.350 -0.002 0.000 0.193 22 E C 1.957 178.614 176.600 0.094 0.000 0.988 22 E CA 1.012 57.447 56.400 0.059 0.000 0.804 22 E CB 0.159 29.882 29.700 0.039 0.000 0.745 22 E HN 0.217 nan 8.360 nan 0.000 0.458 23 Q N 0.388 120.261 119.800 0.121 0.000 2.096 23 Q HA -0.084 4.254 4.340 -0.002 0.000 0.197 23 Q C 2.000 178.160 176.000 0.267 0.000 0.964 23 Q CA 1.226 57.135 55.803 0.178 0.000 0.838 23 Q CB -0.093 28.761 28.738 0.194 0.000 0.906 23 Q HN 0.305 nan 8.270 nan 0.000 0.444 24 I N 0.856 121.580 120.570 0.257 0.000 2.226 24 I HA -0.191 3.977 4.170 -0.002 0.000 0.245 24 I C 2.143 178.404 176.117 0.240 0.000 1.100 24 I CA 1.321 62.798 61.300 0.295 0.000 1.374 24 I CB -1.232 36.861 38.000 0.155 0.000 1.057 24 I HN 0.358 nan 8.210 nan 0.000 0.413 25 E N 1.985 122.275 120.200 0.150 0.000 2.035 25 E HA -0.197 4.152 4.350 -0.002 0.000 0.204 25 E C -0.619 176.075 176.600 0.157 0.000 1.025 25 E CA 2.355 58.825 56.400 0.116 0.000 0.835 25 E CB -1.258 28.482 29.700 0.067 0.000 0.764 25 E HN 0.271 nan 8.360 nan 0.000 0.457 26 P HA -0.172 nan 4.420 nan 0.000 0.219 26 P C 1.069 178.509 177.300 0.233 0.000 1.150 26 P CA 1.672 64.842 63.100 0.117 0.000 0.814 26 P CB -0.210 31.550 31.700 0.101 0.000 0.787 27 H N -1.686 117.548 119.070 0.272 0.000 2.321 27 H HA -0.122 4.433 4.556 -0.002 0.000 0.300 27 H C 1.950 177.517 175.328 0.398 0.000 1.087 27 H CA 1.047 57.330 56.048 0.392 0.000 1.319 27 H CB -0.195 29.895 29.762 0.547 0.000 1.379 27 H HN 0.006 nan 8.280 nan 0.000 0.501 28 F N 1.193 121.263 119.950 0.200 0.000 2.147 28 F HA -0.082 4.444 4.527 -0.003 0.000 0.291 28 F C 2.386 178.221 175.800 0.059 0.000 1.093 28 F CA 0.825 58.803 58.000 -0.036 0.000 1.263 28 F CB 0.114 38.866 39.000 -0.414 0.000 1.036 28 F HN 0.075 nan 8.300 nan 0.000 0.481 29 E N 0.364 120.701 120.200 0.230 0.000 2.152 29 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 29 E C 2.049 178.599 176.600 -0.083 0.000 0.983 29 E CA 1.146 57.597 56.400 0.084 0.000 0.818 29 E CB -0.525 29.229 29.700 0.090 0.000 0.758 29 E HN 0.497 nan 8.360 nan 0.000 0.467 30 A N 0.819 123.557 122.820 -0.137 0.000 1.944 30 A HA 0.000 4.319 4.320 -0.002 0.000 0.209 30 A C 1.959 179.281 177.584 -0.436 0.000 1.328 30 A CA 0.314 52.168 52.037 -0.305 0.000 0.693 30 A CB -0.458 18.303 19.000 -0.398 0.000 0.994 30 A HN 0.132 nan 8.150 nan 0.000 0.485 31 H N -1.595 117.323 119.070 -0.253 0.000 2.261 31 H HA -0.133 4.422 4.556 -0.002 0.000 0.301 31 H C 2.124 177.072 175.328 -0.633 0.000 1.067 31 H CA 2.169 57.932 56.048 -0.475 0.000 1.297 31 H CB -0.963 28.537 29.762 -0.437 0.000 1.377 31 H HN 0.587 nan 8.280 nan 0.000 0.492 32 Y N 2.372 122.442 120.300 -0.384 0.000 2.081 32 Y HA -0.234 4.315 4.550 -0.002 0.000 0.280 32 Y C 2.269 177.973 175.900 -0.325 0.000 1.163 32 Y CA 1.703 59.572 58.100 -0.384 0.000 1.135 32 Y CB -0.315 37.907 38.460 -0.397 0.000 0.970 32 Y HN -0.006 nan 8.280 nan 0.000 0.498 33 K N -0.392 119.591 120.400 -0.695 0.000 2.280 33 K HA -0.073 4.245 4.320 -0.002 0.000 0.202 33 K C 2.288 178.630 176.600 -0.430 0.000 1.047 33 K CA 0.853 56.742 56.287 -0.664 0.000 0.942 33 K CB -0.528 31.709 32.500 -0.437 0.000 0.739 33 K HN 0.536 nan 8.250 nan 0.000 0.457 34 G N 0.373 108.916 108.800 -0.428 0.000 2.408 34 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 34 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 34 G C 1.065 175.810 174.900 -0.259 0.000 1.150 34 G CA 0.517 45.405 45.100 -0.353 0.000 0.776 34 G HN 0.190 nan 8.290 nan 0.000 0.542 35 Y N 0.625 120.849 120.300 -0.126 0.000 2.242 35 Y HA -0.010 4.539 4.550 -0.002 0.000 0.291 35 Y C 2.947 178.811 175.900 -0.060 0.000 1.137 35 Y CA 0.185 58.245 58.100 -0.067 0.000 1.181 35 Y CB -0.777 37.603 38.460 -0.133 0.000 0.989 35 Y HN 0.039 nan 8.280 nan 0.000 0.527 36 V N -0.177 119.697 119.914 -0.066 0.000 2.295 36 V HA -0.308 3.810 4.120 -0.002 0.000 0.246 36 V C 2.547 178.648 176.094 0.012 0.000 1.049 36 V CA 1.723 63.974 62.300 -0.082 0.000 1.024 36 V CB -1.379 30.270 31.823 -0.289 0.000 0.648 36 V HN 0.430 nan 8.190 nan 0.000 0.447 37 A N -0.486 122.304 122.820 -0.051 0.000 1.877 37 A HA -0.201 4.117 4.320 -0.002 0.000 0.216 37 A C 2.295 179.898 177.584 0.030 0.000 1.186 37 A CA 1.685 53.706 52.037 -0.027 0.000 0.620 37 A CB -0.425 18.534 19.000 -0.069 0.000 0.822 37 A HN 0.379 nan 8.150 nan 0.000 0.443 38 K N -1.373 119.069 120.400 0.071 0.000 2.097 38 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 38 K C 1.814 178.498 176.600 0.140 0.000 1.050 38 K CA 1.456 57.809 56.287 0.110 0.000 0.938 38 K CB -0.649 31.952 32.500 0.168 0.000 0.718 38 K HN 0.694 nan 8.250 nan 0.000 0.442 39 Y N 2.525 122.870 120.300 0.075 0.000 2.181 39 Y HA -0.226 4.322 4.550 -0.002 0.000 0.288 39 Y C 1.728 177.643 175.900 0.025 0.000 1.146 39 Y CA 1.611 59.757 58.100 0.076 0.000 1.164 39 Y CB -0.207 38.313 38.460 0.100 0.000 0.982 39 Y HN 0.104 nan 8.280 nan 0.000 0.515 40 N N 0.630 119.373 118.700 0.072 0.000 2.120 40 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 40 N C 1.878 177.331 175.510 -0.096 0.000 1.024 40 N CA 1.610 54.638 53.050 -0.036 0.000 0.852 40 N CB -0.517 37.981 38.487 0.019 0.000 1.003 40 N HN 0.648 nan 8.380 nan 0.000 0.424 41 E N 0.706 120.871 120.200 -0.059 0.000 2.051 41 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 41 E C 1.927 178.474 176.600 -0.090 0.000 0.991 41 E CA 0.770 57.130 56.400 -0.066 0.000 0.799 41 E CB -0.092 29.587 29.700 -0.035 0.000 0.748 41 E HN 0.291 nan 8.360 nan 0.000 0.449 42 I N 1.055 121.566 120.570 -0.098 0.000 2.226 42 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 42 I C 2.592 178.614 176.117 -0.158 0.000 1.100 42 I CA 0.895 62.132 61.300 -0.104 0.000 1.374 42 I CB -0.263 37.674 38.000 -0.104 0.000 1.057 42 I HN 0.194 nan 8.210 nan 0.000 0.413 43 Q N 0.690 120.327 119.800 -0.273 0.000 2.084 43 Q HA -0.213 4.125 4.340 -0.002 0.000 0.202 43 Q C 2.032 177.965 176.000 -0.111 0.000 0.978 43 Q CA 1.564 57.225 55.803 -0.237 0.000 0.844 43 Q CB -0.346 28.209 28.738 -0.305 0.000 0.898 43 Q HN 0.598 nan 8.270 nan 0.000 0.426 44 E N 0.587 120.726 120.200 -0.101 0.000 2.051 44 E HA -0.146 4.202 4.350 -0.002 0.000 0.192 44 E C 2.003 178.566 176.600 -0.062 0.000 0.991 44 E CA 0.905 57.261 56.400 -0.073 0.000 0.799 44 E CB -0.019 29.631 29.700 -0.084 0.000 0.748 44 E HN 0.282 nan 8.360 nan 0.000 0.449 45 K N 0.296 120.651 120.400 -0.075 0.000 2.148 45 K HA -0.104 4.215 4.320 -0.002 0.000 0.204 45 K C 1.990 178.671 176.600 0.135 0.000 1.050 45 K CA 0.495 56.757 56.287 -0.041 0.000 0.942 45 K CB 0.002 32.449 32.500 -0.089 0.000 0.724 45 K HN 0.006 nan 8.250 nan 0.000 0.446 46 L N 0.778 122.047 121.223 0.077 0.000 2.141 46 L HA -0.035 4.304 4.340 -0.002 0.000 0.209 46 L C 2.096 179.021 176.870 0.092 0.000 1.094 46 L CA 1.374 56.273 54.840 0.099 0.000 0.763 46 L CB -0.750 41.324 42.059 0.024 0.000 0.908 46 L HN 0.090 nan 8.230 nan 0.000 0.437 47 A N -1.643 121.206 122.820 0.049 0.000 2.066 47 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 47 A C 0.948 178.564 177.584 0.053 0.000 1.157 47 A CA 0.572 52.633 52.037 0.040 0.000 0.670 47 A CB -0.492 18.517 19.000 0.015 0.000 0.804 47 A HN 0.379 nan 8.150 nan 0.000 0.453 48 D N 0.268 120.714 120.400 0.075 0.000 2.422 48 D HA 0.171 4.809 4.640 -0.002 0.000 0.227 48 D C 0.901 177.276 176.300 0.124 0.000 1.190 48 D CA -0.212 53.843 54.000 0.091 0.000 0.905 48 D CB 0.517 41.373 40.800 0.094 0.000 1.034 48 D HN 0.155 nan 8.370 nan 0.000 0.507 49 Q N 2.501 122.348 119.800 0.077 0.000 2.368 49 Q HA -0.121 4.217 4.340 -0.002 0.000 0.210 49 Q C 0.935 176.968 176.000 0.056 0.000 0.982 49 Q CA 0.860 56.696 55.803 0.055 0.000 0.884 49 Q CB 0.099 28.851 28.738 0.024 0.000 0.933 49 Q HN 0.562 nan 8.270 nan 0.000 0.460 50 N N -0.398 118.352 118.700 0.083 0.000 2.251 50 N HA -0.056 4.682 4.740 -0.002 0.000 0.181 50 N C 1.532 177.111 175.510 0.115 0.000 1.019 50 N CA 0.448 53.546 53.050 0.080 0.000 0.862 50 N CB -0.284 38.251 38.487 0.080 0.000 0.992 50 N HN 0.172 nan 8.380 nan 0.000 0.429 51 F N 1.971 121.932 119.950 0.017 0.000 2.074 51 F HA 0.135 4.661 4.527 -0.002 0.000 0.293 51 F C 1.138 176.958 175.800 0.034 0.000 1.116 51 F CA 0.751 58.766 58.000 0.024 0.000 1.212 51 F CB -0.336 38.676 39.000 0.021 0.000 0.998 51 F HN -0.108 nan 8.300 nan 0.000 0.471 52 A N 1.126 124.020 122.820 0.123 0.000 3.078 52 A HA 0.146 4.465 4.320 -0.002 0.000 0.279 52 A C -0.534 177.071 177.584 0.035 0.000 1.594 52 A CA -0.335 51.736 52.037 0.057 0.000 1.301 52 A CB -1.301 17.837 19.000 0.229 0.000 1.162 52 A HN 0.293 nan 8.150 nan 0.000 0.585 53 D N 0.846 121.220 120.400 -0.044 0.000 2.363 53 D HA 0.090 4.728 4.640 -0.002 0.000 0.263 53 D C 1.261 177.487 176.300 -0.124 0.000 1.258 53 D CA 0.133 54.096 54.000 -0.062 0.000 0.907 53 D CB 0.524 41.288 40.800 -0.060 0.000 1.107 53 D HN 0.416 nan 8.370 nan 0.000 0.495 54 R N 1.378 121.761 120.500 -0.194 0.000 2.120 54 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 54 R C 2.235 178.390 176.300 -0.241 0.000 1.123 54 R CA 1.404 57.285 56.100 -0.364 0.000 0.975 54 R CB 0.036 30.113 30.300 -0.370 0.000 0.866 54 R HN 0.481 nan 8.270 nan 0.000 0.446 55 S N -0.002 115.612 115.700 -0.143 0.000 2.481 55 S HA -0.068 4.401 4.470 -0.002 0.000 0.231 55 S C 1.330 175.882 174.600 -0.080 0.000 0.996 55 S CA 0.783 58.924 58.200 -0.098 0.000 0.942 55 S CB 0.058 63.218 63.200 -0.066 0.000 0.768 55 S HN 0.228 nan 8.310 nan 0.000 0.520 56 K N 1.412 121.762 120.400 -0.084 0.000 2.387 56 K HA 0.413 4.731 4.320 -0.002 0.000 0.198 56 K C 0.407 176.974 176.600 -0.056 0.000 1.022 56 K CA 0.155 56.406 56.287 -0.059 0.000 1.128 56 K CB 0.253 32.721 32.500 -0.054 0.000 0.853 56 K HN 0.451 nan 8.250 nan 0.000 0.523 57 A N 2.652 125.427 122.820 -0.076 0.000 2.561 57 A HA -0.050 4.269 4.320 -0.002 0.000 0.251 57 A C -0.022 177.559 177.584 -0.005 0.000 1.062 57 A CA 0.468 52.492 52.037 -0.023 0.000 0.761 57 A CB -0.134 18.823 19.000 -0.071 0.000 0.986 57 A HN 0.357 nan 8.150 nan 0.000 0.510 58 N N 1.696 120.398 118.700 0.003 0.000 2.371 58 N HA 0.104 4.843 4.740 -0.002 0.000 0.280 58 N C 0.576 176.090 175.510 0.006 0.000 1.084 58 N CA -0.125 52.928 53.050 0.005 0.000 0.892 58 N CB 1.575 40.066 38.487 0.006 0.000 1.653 58 N HN 0.724 nan 8.380 nan 0.000 0.480 59 Q N 1.734 121.546 119.800 0.021 0.000 2.369 59 Q HA 0.037 4.376 4.340 -0.002 0.000 0.206 59 Q C 0.265 176.285 176.000 0.033 0.000 0.963 59 Q CA 1.219 57.035 55.803 0.023 0.000 0.894 59 Q CB -0.120 28.635 28.738 0.028 0.000 0.965 59 Q HN 0.580 nan 8.270 nan 0.000 0.475 60 N N -0.910 117.820 118.700 0.050 0.000 2.290 60 N HA -0.001 4.738 4.740 -0.002 0.000 0.179 60 N C -0.728 174.875 175.510 0.154 0.000 1.016 60 N CA 0.576 53.675 53.050 0.082 0.000 0.871 60 N CB 0.301 38.836 38.487 0.079 0.000 0.987 60 N HN 0.198 nan 8.380 nan 0.000 0.431 61 Y N 0.057 120.360 120.300 0.004 0.000 2.458 61 Y HA 0.215 4.764 4.550 -0.003 0.000 0.330 61 Y C -1.959 173.939 175.900 -0.004 0.000 1.292 61 Y CA -1.114 56.984 58.100 -0.003 0.000 1.262 61 Y CB 0.614 39.068 38.460 -0.009 0.000 1.324 61 Y HN -0.011 nan 8.280 nan 0.000 0.468 62 S N 3.074 118.155 115.700 -1.031 0.000 2.578 62 S HA 0.309 4.778 4.470 -0.002 0.000 0.285 62 S C -0.369 173.799 174.600 -0.720 0.000 1.126 62 S CA -0.794 56.991 58.200 -0.690 0.000 0.878 62 S CB 1.729 64.792 63.200 -0.229 0.000 1.091 62 S HN 0.637 nan 8.310 nan 0.000 0.450 63 E N 0.809 120.697 120.200 -0.520 0.000 2.097 63 E HA -0.110 4.239 4.350 -0.002 0.000 0.196 63 E C 1.416 177.874 176.600 -0.238 0.000 1.000 63 E CA 2.054 58.202 56.400 -0.419 0.000 0.804 63 E CB -0.399 28.934 29.700 -0.613 0.000 0.740 63 E HN 0.711 nan 8.360 nan 0.000 0.454 64 Y N 1.299 121.445 120.300 -0.256 0.000 2.128 64 Y HA -0.263 4.286 4.550 -0.002 0.000 0.284 64 Y C 2.435 178.263 175.900 -0.121 0.000 1.154 64 Y CA 2.221 60.234 58.100 -0.145 0.000 1.149 64 Y CB -0.158 38.232 38.460 -0.115 0.000 0.976 64 Y HN -0.087 nan 8.280 nan 0.000 0.505 65 R N 0.239 120.623 120.500 -0.193 0.000 2.080 65 R HA -0.186 4.153 4.340 -0.002 0.000 0.236 65 R C 2.010 178.175 176.300 -0.224 0.000 1.137 65 R CA 2.024 57.987 56.100 -0.228 0.000 0.943 65 R CB -0.265 29.953 30.300 -0.137 0.000 0.846 65 R HN 0.335 nan 8.270 nan 0.000 0.431 66 E N 0.947 121.024 120.200 -0.205 0.000 2.118 66 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 66 E C 2.191 178.743 176.600 -0.080 0.000 0.992 66 E CA 1.103 57.437 56.400 -0.110 0.000 0.804 66 E CB -0.396 29.262 29.700 -0.070 0.000 0.741 66 E HN 0.443 nan 8.360 nan 0.000 0.458 67 L N 0.746 121.903 121.223 -0.110 0.000 2.046 67 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 67 L C 2.369 179.167 176.870 -0.120 0.000 1.077 67 L CA 1.090 55.886 54.840 -0.073 0.000 0.747 67 L CB -0.285 41.745 42.059 -0.048 0.000 0.896 67 L HN 0.001 nan 8.230 nan 0.000 0.432 68 K N -0.314 119.936 120.400 -0.250 0.000 2.148 68 K HA -0.060 4.258 4.320 -0.002 0.000 0.204 68 K C 2.093 178.643 176.600 -0.082 0.000 1.050 68 K CA 0.916 57.068 56.287 -0.226 0.000 0.942 68 K CB -0.473 31.784 32.500 -0.405 0.000 0.724 68 K HN 0.160 nan 8.250 nan 0.000 0.446 69 V N 2.171 122.046 119.914 -0.066 0.000 2.261 69 V HA -0.197 3.921 4.120 -0.002 0.000 0.246 69 V C 2.085 178.225 176.094 0.077 0.000 1.047 69 V CA 1.742 64.045 62.300 0.005 0.000 1.015 69 V CB -0.312 31.507 31.823 -0.007 0.000 0.642 69 V HN 0.282 nan 8.190 nan 0.000 0.446 70 E N -0.277 119.969 120.200 0.076 0.000 2.347 70 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 70 E C 2.052 178.790 176.600 0.231 0.000 1.008 70 E CA 0.629 57.130 56.400 0.167 0.000 0.852 70 E CB -0.168 29.606 29.700 0.124 0.000 0.783 70 E HN 0.747 nan 8.360 nan 0.000 0.505 71 E N 0.923 121.209 120.200 0.142 0.000 2.077 71 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 71 E C 1.930 178.691 176.600 0.268 0.000 0.989 71 E CA 1.882 58.384 56.400 0.169 0.000 0.800 71 E CB 0.089 29.819 29.700 0.051 0.000 0.746 71 E HN 0.305 nan 8.360 nan 0.000 0.452 72 T N -1.279 113.404 114.554 0.215 0.000 2.821 72 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 72 T C 1.743 176.583 174.700 0.232 0.000 1.046 72 T CA 0.940 63.171 62.100 0.218 0.000 1.139 72 T CB -0.587 68.376 68.868 0.159 0.000 0.871 72 T HN 0.227 nan 8.240 nan 0.000 0.454 73 F N 3.114 123.147 119.950 0.139 0.000 2.075 73 F HA 0.006 4.531 4.527 -0.003 0.000 0.297 73 F C 1.934 177.802 175.800 0.114 0.000 1.113 73 F CA 1.623 59.717 58.000 0.157 0.000 1.218 73 F CB -0.583 38.524 39.000 0.177 0.000 0.984 73 F HN 0.149 nan 8.300 nan 0.000 0.472 74 N N -1.564 117.287 118.700 0.252 0.000 2.171 74 N HA -0.190 4.549 4.740 -0.002 0.000 0.184 74 N C 1.678 177.220 175.510 0.054 0.000 1.021 74 N CA 1.185 54.333 53.050 0.165 0.000 0.854 74 N CB -0.539 38.193 38.487 0.407 0.000 0.994 74 N HN 0.316 nan 8.380 nan 0.000 0.426 75 Y N 1.107 121.432 120.300 0.041 0.000 2.181 75 Y HA -0.059 4.489 4.550 -0.002 0.000 0.288 75 Y C 2.011 177.769 175.900 -0.236 0.000 1.146 75 Y CA 1.309 59.325 58.100 -0.140 0.000 1.164 75 Y CB -0.097 38.359 38.460 -0.006 0.000 0.982 75 Y HN 0.020 nan 8.280 nan 0.000 0.515 76 M N -0.592 118.845 119.600 -0.271 0.000 2.229 76 M HA -0.084 4.394 4.480 -0.002 0.000 0.264 76 M C 2.418 178.316 176.300 -0.670 0.000 1.063 76 M CA 1.370 56.400 55.300 -0.449 0.000 1.114 76 M CB -1.816 30.617 32.600 -0.280 0.000 1.387 76 M HN 0.422 nan 8.290 nan 0.000 0.420 77 G N -0.196 108.085 108.800 -0.865 0.000 2.440 77 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.218 77 G HA3 -0.118 3.840 3.960 -0.002 0.000 0.218 77 G C 1.651 176.263 174.900 -0.481 0.000 1.154 77 G CA 0.981 45.278 45.100 -1.339 0.000 0.767 77 G HN 0.339 nan 8.290 nan 0.000 0.552 78 V N 0.444 120.161 119.914 -0.328 0.000 2.229 78 V HA -0.173 3.945 4.120 -0.002 0.000 0.243 78 V C 3.011 179.003 176.094 -0.169 0.000 1.042 78 V CA 1.593 63.839 62.300 -0.090 0.000 1.000 78 V CB -0.697 31.006 31.823 -0.201 0.000 0.637 78 V HN 0.236 nan 8.190 nan 0.000 0.446 79 V N -0.317 119.325 119.914 -0.453 0.000 2.252 79 V HA -0.273 3.845 4.120 -0.002 0.000 0.249 79 V C 2.423 178.276 176.094 -0.401 0.000 1.056 79 V CA 1.920 63.952 62.300 -0.448 0.000 1.022 79 V CB -0.688 30.765 31.823 -0.617 0.000 0.641 79 V HN 0.375 nan 8.190 nan 0.000 0.445 80 L N -0.624 120.249 121.223 -0.582 0.000 2.083 80 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 80 L C 2.327 178.846 176.870 -0.585 0.000 1.083 80 L CA 1.929 56.266 54.840 -0.837 0.000 0.752 80 L CB -1.366 39.692 42.059 -1.668 0.000 0.899 80 L HN 0.431 nan 8.230 nan 0.000 0.433 81 H N -0.887 118.003 119.070 -0.300 0.000 2.389 81 H HA -0.082 4.472 4.556 -0.002 0.000 0.299 81 H C 2.153 177.353 175.328 -0.213 0.000 1.081 81 H CA 1.405 57.342 56.048 -0.184 0.000 1.345 81 H CB 0.165 29.883 29.762 -0.074 0.000 1.393 81 H HN 0.413 nan 8.280 nan 0.000 0.520 82 E N 0.248 120.389 120.200 -0.098 0.000 2.106 82 E HA -0.130 4.218 4.350 -0.002 0.000 0.192 82 E C 1.918 178.494 176.600 -0.040 0.000 0.984 82 E CA 0.781 57.134 56.400 -0.079 0.000 0.806 82 E CB 0.016 29.675 29.700 -0.068 0.000 0.750 82 E HN 0.448 nan 8.360 nan 0.000 0.458 83 L N -0.057 121.114 121.223 -0.086 0.000 2.156 83 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 83 L C 2.432 179.306 176.870 0.007 0.000 1.095 83 L CA 0.825 55.627 54.840 -0.062 0.000 0.770 83 L CB -0.348 41.637 42.059 -0.122 0.000 0.914 83 L HN 0.178 nan 8.230 nan 0.000 0.439 84 Y N 0.271 120.487 120.300 -0.140 0.000 2.130 84 Y HA -0.234 4.314 4.550 -0.003 0.000 0.287 84 Y C 2.317 178.180 175.900 -0.060 0.000 1.124 84 Y CA 1.431 59.476 58.100 -0.092 0.000 1.118 84 Y CB -0.427 37.923 38.460 -0.182 0.000 0.994 84 Y HN -0.059 nan 8.280 nan 0.000 0.497 85 F N 0.495 120.455 119.950 0.016 0.000 2.134 85 F HA -0.032 4.494 4.527 -0.002 0.000 0.299 85 F C 2.692 178.408 175.800 -0.139 0.000 1.097 85 F CA 1.409 59.342 58.000 -0.111 0.000 1.264 85 F CB -1.363 37.656 39.000 0.031 0.000 1.001 85 F HN 0.169 nan 8.300 nan 0.000 0.479 86 G N 0.162 109.012 108.800 0.083 0.000 2.498 86 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.219 86 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.219 86 G C 1.389 176.257 174.900 -0.053 0.000 1.119 86 G CA 0.931 46.036 45.100 0.009 0.000 0.766 86 G HN 0.486 nan 8.290 nan 0.000 0.552 87 M N -0.925 118.609 119.600 -0.111 0.000 2.475 87 M HA 0.539 5.017 4.480 -0.002 0.000 0.283 87 M C -0.487 175.630 176.300 -0.306 0.000 1.165 87 M CA 0.040 55.223 55.300 -0.196 0.000 0.976 87 M CB 0.361 32.838 32.600 -0.206 0.000 1.428 87 M HN -0.191 nan 8.290 nan 0.000 0.495 88 L N 1.635 122.705 121.223 -0.255 0.000 2.313 88 L HA 0.648 4.986 4.340 -0.002 0.000 0.283 88 L C -0.742 176.022 176.870 -0.176 0.000 1.013 88 L CA -0.352 54.314 54.840 -0.289 0.000 0.816 88 L CB 2.009 43.897 42.059 -0.285 0.000 1.236 88 L HN 0.181 nan 8.230 nan 0.000 0.419 89 T N 2.326 116.777 114.554 -0.172 0.000 2.912 89 T HA 0.378 4.726 4.350 -0.002 0.000 0.299 89 T C -2.798 171.850 174.700 -0.087 0.000 1.052 89 T CA -1.459 60.578 62.100 -0.104 0.000 0.996 89 T CB 2.049 70.868 68.868 -0.083 0.000 1.070 89 T HN 0.296 nan 8.240 nan 0.000 0.465 90 P HA 0.137 nan 4.420 nan 0.000 0.258 90 P C 1.050 178.335 177.300 -0.024 0.000 1.187 90 P CA 0.874 63.955 63.100 -0.033 0.000 0.767 90 P CB 0.036 31.724 31.700 -0.021 0.000 0.770 91 G N 2.628 111.416 108.800 -0.020 0.000 2.184 91 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.264 91 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.264 91 G C 0.516 175.414 174.900 -0.003 0.000 0.975 91 G CA 0.336 45.434 45.100 -0.003 0.000 0.642 91 G HN 1.036 nan 8.290 nan 0.000 0.536 92 G N -1.395 107.384 108.800 -0.036 0.000 2.756 92 G HA2 0.315 4.273 3.960 -0.002 0.000 0.678 92 G HA3 0.315 4.273 3.960 -0.002 0.000 0.678 92 G C -0.545 174.363 174.900 0.014 0.000 1.349 92 G CA 0.491 45.573 45.100 -0.030 0.000 0.847 92 G HN 1.417 nan 8.290 nan 0.000 0.548 93 K N -0.282 120.153 120.400 0.058 0.000 2.557 93 K HA 0.609 4.927 4.320 -0.002 0.000 0.261 93 K C 0.644 177.354 176.600 0.184 0.000 0.932 93 K CA 0.601 56.938 56.287 0.084 0.000 0.829 93 K CB 1.361 33.880 32.500 0.031 0.000 1.358 93 K HN 2.781 nan 8.250 nan 0.000 0.430 94 G N 2.258 111.144 108.800 0.145 0.000 2.645 94 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.246 94 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.246 94 G C -0.925 174.061 174.900 0.142 0.000 1.322 94 G CA 0.090 45.279 45.100 0.148 0.000 0.898 94 G HN 0.626 nan 8.290 nan 0.000 0.573 95 E N 0.133 120.347 120.200 0.022 0.000 2.412 95 E HA 0.431 4.779 4.350 -0.002 0.000 0.279 95 E C -2.745 173.602 176.600 -0.422 0.000 0.984 95 E CA -1.658 54.534 56.400 -0.346 0.000 0.788 95 E CB 3.017 32.567 29.700 -0.250 0.000 1.277 95 E HN 0.459 nan 8.360 nan 0.000 0.455 96 P HA -0.038 nan 4.420 nan 0.000 0.268 96 P C -0.223 176.910 177.300 -0.278 0.000 1.204 96 P CA -0.037 62.704 63.100 -0.598 0.000 0.768 96 P CB 0.638 31.786 31.700 -0.921 0.000 0.842 97 S N 2.346 117.972 115.700 -0.123 0.000 2.580 97 S HA 0.028 4.497 4.470 -0.002 0.000 0.266 97 S C 1.283 175.827 174.600 -0.094 0.000 1.354 97 S CA -0.338 57.824 58.200 -0.063 0.000 1.008 97 S CB 0.497 63.716 63.200 0.032 0.000 0.898 97 S HN 0.398 nan 8.310 nan 0.000 0.555 98 E N 1.386 121.557 120.200 -0.049 0.000 2.110 98 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 98 E C 2.394 178.978 176.600 -0.025 0.000 0.988 98 E CA 1.517 57.890 56.400 -0.045 0.000 0.804 98 E CB -1.037 28.652 29.700 -0.020 0.000 0.745 98 E HN 0.819 nan 8.360 nan 0.000 0.458 99 A N 1.329 124.171 122.820 0.036 0.000 1.902 99 A HA -0.169 4.149 4.320 -0.002 0.000 0.217 99 A C 2.258 179.851 177.584 0.015 0.000 1.181 99 A CA 1.389 53.505 52.037 0.132 0.000 0.623 99 A CB -0.606 18.572 19.000 0.296 0.000 0.818 99 A HN 0.249 nan 8.150 nan 0.000 0.443 100 L N -0.152 120.911 121.223 -0.267 0.000 2.017 100 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 100 L C 2.189 178.823 176.870 -0.394 0.000 1.073 100 L CA 2.275 56.647 54.840 -0.780 0.000 0.745 100 L CB -0.570 41.079 42.059 -0.683 0.000 0.894 100 L HN 0.347 nan 8.230 nan 0.000 0.432 101 K N -0.587 119.669 120.400 -0.239 0.000 2.097 101 K HA -0.231 4.088 4.320 -0.002 0.000 0.206 101 K C 2.179 178.714 176.600 -0.109 0.000 1.049 101 K CA 1.525 57.711 56.287 -0.169 0.000 0.933 101 K CB -0.166 32.245 32.500 -0.149 0.000 0.717 101 K HN 0.086 nan 8.250 nan 0.000 0.442 102 K N 1.798 122.154 120.400 -0.074 0.000 2.057 102 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 102 K C 1.889 178.484 176.600 -0.010 0.000 1.050 102 K CA 1.566 57.837 56.287 -0.026 0.000 0.935 102 K CB -0.055 32.450 32.500 0.008 0.000 0.715 102 K HN -0.124 nan 8.250 nan 0.000 0.439 103 K N 0.315 120.713 120.400 -0.004 0.000 2.057 103 K HA 0.024 4.342 4.320 -0.002 0.000 0.207 103 K C 1.911 178.506 176.600 -0.009 0.000 1.049 103 K CA 1.467 57.776 56.287 0.038 0.000 0.931 103 K CB -0.214 32.373 32.500 0.145 0.000 0.714 103 K HN 0.166 nan 8.250 nan 0.000 0.440 104 I N 0.647 121.178 120.570 -0.064 0.000 2.286 104 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 104 I C 2.432 178.532 176.117 -0.028 0.000 1.115 104 I CA 1.405 62.676 61.300 -0.048 0.000 1.392 104 I CB -0.259 37.698 38.000 -0.071 0.000 1.065 104 I HN 0.402 nan 8.210 nan 0.000 0.418 105 E N 1.139 121.319 120.200 -0.034 0.000 2.051 105 E HA -0.273 4.076 4.350 -0.002 0.000 0.192 105 E C 2.052 178.646 176.600 -0.010 0.000 0.991 105 E CA 1.708 58.094 56.400 -0.023 0.000 0.799 105 E CB 0.053 29.737 29.700 -0.027 0.000 0.748 105 E HN 0.632 nan 8.360 nan 0.000 0.449 106 E N -0.292 119.907 120.200 -0.002 0.000 2.158 106 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 106 E C 1.285 177.889 176.600 0.007 0.000 0.982 106 E CA 1.101 57.505 56.400 0.006 0.000 0.823 106 E CB 0.036 29.745 29.700 0.015 0.000 0.766 106 E HN 0.181 nan 8.360 nan 0.000 0.468 107 D N 0.730 121.134 120.400 0.007 0.000 2.201 107 D HA 0.028 4.667 4.640 -0.002 0.000 0.209 107 D C 1.963 178.266 176.300 0.006 0.000 0.961 107 D CA 0.674 54.678 54.000 0.007 0.000 0.861 107 D CB 0.262 41.067 40.800 0.008 0.000 0.997 107 D HN 0.216 nan 8.370 nan 0.000 0.486 108 I N -1.223 119.349 120.570 0.003 0.000 3.339 108 I HA 0.232 4.401 4.170 -0.002 0.000 0.285 108 I C 1.740 177.857 176.117 0.000 0.000 1.201 108 I CA 0.901 62.203 61.300 0.005 0.000 1.434 108 I CB 0.023 38.028 38.000 0.008 0.000 1.152 108 I HN 0.156 nan 8.210 nan 0.000 0.443 109 G N 0.514 109.311 108.800 -0.005 0.000 2.296 109 G HA2 0.039 3.997 3.960 -0.002 0.000 0.188 109 G HA3 0.039 3.997 3.960 -0.002 0.000 0.188 109 G C 0.559 175.449 174.900 -0.015 0.000 1.000 109 G CA -0.053 45.042 45.100 -0.008 0.000 0.672 109 G HN 0.914 nan 8.290 nan 0.000 0.483 110 G N -1.448 107.341 108.800 -0.019 0.000 2.353 110 G HA2 0.422 4.380 3.960 -0.002 0.000 0.308 110 G HA3 0.422 4.380 3.960 -0.002 0.000 0.308 110 G C 0.254 175.135 174.900 -0.032 0.000 1.418 110 G CA 0.017 45.099 45.100 -0.030 0.000 0.966 110 G HN 0.911 nan 8.290 nan 0.000 0.638 111 L N 0.861 122.056 121.223 -0.046 0.000 2.042 111 L HA 0.019 4.357 4.340 -0.002 0.000 0.210 111 L C 2.858 179.704 176.870 -0.039 0.000 1.076 111 L CA 2.949 57.761 54.840 -0.046 0.000 0.749 111 L CB -0.544 41.469 42.059 -0.077 0.000 0.893 111 L HN 0.815 nan 8.230 nan 0.000 0.432 112 D N -0.790 119.583 120.400 -0.045 0.000 2.097 112 D HA -0.191 4.447 4.640 -0.002 0.000 0.195 112 D C 2.048 178.324 176.300 -0.041 0.000 0.989 112 D CA 1.466 55.437 54.000 -0.050 0.000 0.827 112 D CB -0.674 40.099 40.800 -0.046 0.000 0.966 112 D HN 0.256 nan 8.370 nan 0.000 0.456 113 A N 0.156 122.960 122.820 -0.027 0.000 1.898 113 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 113 A C 2.534 180.115 177.584 -0.004 0.000 1.181 113 A CA 1.497 53.525 52.037 -0.016 0.000 0.620 113 A CB -1.250 17.744 19.000 -0.011 0.000 0.819 113 A HN 0.487 nan 8.150 nan 0.000 0.442 114 C N -1.242 118.060 119.300 0.004 0.000 2.429 114 C HA -0.075 4.383 4.460 -0.002 0.000 0.277 114 C C 2.961 177.981 174.990 0.050 0.000 1.262 114 C CA 1.947 60.986 59.018 0.034 0.000 1.733 114 C CB -1.406 26.362 27.740 0.046 0.000 2.010 114 C HN 0.593 nan 8.230 nan 0.000 0.483 115 T N 0.543 115.100 114.554 0.005 0.000 2.746 115 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 115 T C 1.590 176.235 174.700 -0.092 0.000 1.039 115 T CA 2.057 64.107 62.100 -0.083 0.000 1.142 115 T CB -0.556 68.178 68.868 -0.223 0.000 0.866 115 T HN 0.711 nan 8.240 nan 0.000 0.444 116 N N 0.715 119.377 118.700 -0.064 0.000 2.166 116 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 116 N C 1.783 177.292 175.510 -0.002 0.000 1.019 116 N CA 1.319 54.341 53.050 -0.045 0.000 0.856 116 N CB -0.111 38.354 38.487 -0.037 0.000 0.993 116 N HN 0.224 nan 8.380 nan 0.000 0.426 117 E N 0.173 120.385 120.200 0.020 0.000 2.072 117 E HA -0.036 4.313 4.350 -0.002 0.000 0.191 117 E C 1.940 178.584 176.600 0.073 0.000 0.985 117 E CA 0.902 57.328 56.400 0.043 0.000 0.801 117 E CB -0.348 29.378 29.700 0.042 0.000 0.750 117 E HN 0.413 nan 8.360 nan 0.000 0.452 118 L N 0.176 121.461 121.223 0.105 0.000 2.056 118 L HA -0.175 4.163 4.340 -0.002 0.000 0.207 118 L C 2.345 179.307 176.870 0.154 0.000 1.078 118 L CA 1.384 56.322 54.840 0.162 0.000 0.749 118 L CB -0.255 41.992 42.059 0.314 0.000 0.901 118 L HN 0.113 nan 8.230 nan 0.000 0.433 119 K N -0.283 120.190 120.400 0.121 0.000 2.097 119 K HA -0.148 4.170 4.320 -0.002 0.000 0.206 119 K C 2.166 178.799 176.600 0.055 0.000 1.049 119 K CA 1.302 57.637 56.287 0.081 0.000 0.933 119 K CB -0.234 32.262 32.500 -0.006 0.000 0.717 119 K HN 0.288 nan 8.250 nan 0.000 0.442 120 A N 1.684 124.535 122.820 0.051 0.000 1.877 120 A HA -0.124 4.194 4.320 -0.002 0.000 0.216 120 A C 2.412 180.057 177.584 0.102 0.000 1.186 120 A CA 1.882 53.951 52.037 0.053 0.000 0.620 120 A CB -0.737 18.291 19.000 0.046 0.000 0.822 120 A HN 0.328 nan 8.150 nan 0.000 0.443 121 A N -0.232 122.674 122.820 0.144 0.000 1.933 121 A HA 0.172 4.490 4.320 -0.002 0.000 0.218 121 A C 2.468 180.213 177.584 0.268 0.000 1.175 121 A CA 2.027 54.219 52.037 0.258 0.000 0.628 121 A CB -0.942 18.151 19.000 0.155 0.000 0.814 121 A HN 1.077 nan 8.150 nan 0.000 0.444 122 A N -1.247 121.656 122.820 0.139 0.000 1.969 122 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 122 A C 2.100 179.724 177.584 0.067 0.000 1.169 122 A CA 1.804 53.894 52.037 0.088 0.000 0.635 122 A CB -0.376 18.637 19.000 0.022 0.000 0.810 122 A HN 0.421 nan 8.150 nan 0.000 0.445 123 M N -0.989 118.640 119.600 0.048 0.000 2.388 123 M HA 0.108 4.587 4.480 -0.002 0.000 0.265 123 M C 2.258 178.548 176.300 -0.017 0.000 1.088 123 M CA 1.262 56.563 55.300 0.002 0.000 1.134 123 M CB -1.063 31.529 32.600 -0.013 0.000 1.384 123 M HN 0.464 nan 8.290 nan 0.000 0.447 124 A N -0.911 121.909 122.820 -0.000 0.000 2.081 124 A HA 0.151 4.470 4.320 -0.002 0.000 0.214 124 A C 0.515 177.841 177.584 -0.430 0.000 1.158 124 A CA 0.236 52.166 52.037 -0.179 0.000 0.724 124 A CB -0.107 18.787 19.000 -0.177 0.000 0.826 124 A HN 0.281 nan 8.150 nan 0.000 0.463 125 F N -0.893 119.063 119.950 0.009 0.000 2.450 125 F HA 0.466 4.991 4.527 -0.003 0.000 0.332 125 F C 1.299 177.079 175.800 -0.032 0.000 1.093 125 F CA -0.792 57.220 58.000 0.019 0.000 1.003 125 F CB 1.641 40.679 39.000 0.063 0.000 1.151 125 F HN -0.069 nan 8.300 nan 0.000 0.474 126 R N 0.842 121.392 120.500 0.083 0.000 2.299 126 R HA 0.149 4.487 4.340 -0.002 0.000 0.197 126 R C 1.378 177.513 176.300 -0.276 0.000 0.971 126 R CA 0.724 56.768 56.100 -0.094 0.000 1.030 126 R CB 0.067 30.294 30.300 -0.121 0.000 0.932 126 R HN 0.923 nan 8.270 nan 0.000 0.477 127 G N -0.579 108.147 108.800 -0.123 0.000 2.798 127 G HA2 0.128 4.087 3.960 -0.002 0.000 0.202 127 G HA3 0.128 4.087 3.960 -0.002 0.000 0.202 127 G C -0.658 174.094 174.900 -0.246 0.000 1.149 127 G CA -0.224 44.728 45.100 -0.247 0.000 0.713 127 G HN 0.105 nan 8.290 nan 0.000 0.749 128 W N -0.910 120.429 121.300 0.066 0.000 3.074 128 W HA 0.749 5.407 4.660 -0.003 0.000 0.332 128 W C -0.755 175.738 176.519 -0.044 0.000 1.253 128 W CA -0.912 56.431 57.345 -0.003 0.000 1.180 128 W CB 1.740 31.174 29.460 -0.043 0.000 1.445 128 W HN 0.309 nan 8.180 nan 0.000 0.573 129 A N 2.334 125.260 122.820 0.176 0.000 2.353 129 A HA 0.881 5.199 4.320 -0.002 0.000 0.299 129 A C -1.406 176.194 177.584 0.026 0.000 1.089 129 A CA -0.584 51.481 52.037 0.047 0.000 0.736 129 A CB 0.541 19.563 19.000 0.037 0.000 1.195 129 A HN 0.572 nan 8.150 nan 0.000 0.447 130 I N 2.512 123.072 120.570 -0.016 0.000 2.509 130 I HA 0.389 4.558 4.170 -0.002 0.000 0.293 130 I C -1.006 175.100 176.117 -0.017 0.000 1.020 130 I CA -0.893 60.392 61.300 -0.025 0.000 1.088 130 I CB 2.102 40.065 38.000 -0.061 0.000 1.267 130 I HN 0.590 nan 8.210 nan 0.000 0.430 131 L N 5.902 127.127 121.223 0.005 0.000 2.287 131 L HA 0.900 5.238 4.340 -0.002 0.000 0.287 131 L C -0.145 176.737 176.870 0.020 0.000 1.022 131 L CA 0.405 55.261 54.840 0.026 0.000 0.814 131 L CB 1.083 43.179 42.059 0.063 0.000 1.217 131 L HN 0.701 nan 8.230 nan 0.000 0.420 132 G N 3.803 112.611 108.800 0.013 0.000 2.687 132 G HA2 0.490 4.449 3.960 -0.002 0.000 0.291 132 G HA3 0.490 4.449 3.960 -0.002 0.000 0.291 132 G C -2.169 172.736 174.900 0.009 0.000 1.420 132 G CA -0.865 44.241 45.100 0.011 0.000 0.796 132 G HN 0.605 nan 8.290 nan 0.000 0.485 133 L N 0.906 122.126 121.223 -0.007 0.000 2.264 133 L HA 0.544 4.882 4.340 -0.002 0.000 0.289 133 L C -0.571 176.241 176.870 -0.097 0.000 1.044 133 L CA -0.685 54.126 54.840 -0.049 0.000 0.807 133 L CB 1.391 43.414 42.059 -0.061 0.000 1.192 133 L HN 0.480 nan 8.230 nan 0.000 0.425 134 D N 4.346 124.686 120.400 -0.101 0.000 2.336 134 D HA 0.068 4.706 4.640 -0.002 0.000 0.249 134 D C 1.418 177.611 176.300 -0.178 0.000 1.213 134 D CA -0.096 53.851 54.000 -0.090 0.000 0.870 134 D CB 0.577 41.374 40.800 -0.005 0.000 1.076 134 D HN 0.575 nan 8.370 nan 0.000 0.483 135 I N 0.306 120.695 120.570 -0.301 0.000 2.700 135 I HA -0.100 4.069 4.170 -0.002 0.000 0.261 135 I C 0.819 176.782 176.117 -0.257 0.000 1.219 135 I CA 0.720 61.830 61.300 -0.318 0.000 1.463 135 I CB -0.385 37.307 38.000 -0.513 0.000 1.092 135 I HN 0.133 nan 8.210 nan 0.000 0.452 136 F N 1.760 121.731 119.950 0.036 0.000 2.512 136 F HA 0.014 4.539 4.527 -0.003 0.000 0.296 136 F C 2.587 178.452 175.800 0.108 0.000 1.110 136 F CA 0.960 59.012 58.000 0.086 0.000 1.446 136 F CB -0.397 38.637 39.000 0.057 0.000 1.092 136 F HN 0.291 nan 8.300 nan 0.000 0.554 137 S N -1.873 113.931 115.700 0.175 0.000 2.589 137 S HA 0.418 4.887 4.470 -0.002 0.000 0.235 137 S C 1.643 176.215 174.600 -0.046 0.000 1.051 137 S CA 0.334 58.594 58.200 0.101 0.000 0.978 137 S CB 0.356 63.599 63.200 0.072 0.000 0.929 137 S HN 0.450 nan 8.310 nan 0.000 0.523 138 G N 1.654 110.264 108.800 -0.316 0.000 2.153 138 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.252 138 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.252 138 G C -0.032 174.593 174.900 -0.458 0.000 0.994 138 G CA 0.211 44.736 45.100 -0.958 0.000 0.698 138 G HN 0.647 nan 8.290 nan 0.000 0.521 139 R N -0.930 119.437 120.500 -0.221 0.000 2.664 139 R HA 0.696 5.034 4.340 -0.002 0.000 0.286 139 R C 0.484 176.745 176.300 -0.064 0.000 0.967 139 R CA -0.985 55.053 56.100 -0.102 0.000 0.933 139 R CB 1.324 31.599 30.300 -0.042 0.000 1.146 139 R HN 0.165 nan 8.270 nan 0.000 0.468 140 L N 2.849 124.062 121.223 -0.016 0.000 2.380 140 L HA 0.353 4.692 4.340 -0.002 0.000 0.273 140 L C -0.020 176.853 176.870 0.005 0.000 1.138 140 L CA -0.371 54.475 54.840 0.011 0.000 0.832 140 L CB 0.942 43.023 42.059 0.037 0.000 1.124 140 L HN 0.430 nan 8.230 nan 0.000 0.454 141 V N 1.286 121.203 119.914 0.005 0.000 3.007 141 V HA 0.582 4.701 4.120 -0.002 0.000 0.311 141 V C -0.536 175.559 176.094 0.001 0.000 1.120 141 V CA -0.820 61.483 62.300 0.004 0.000 0.980 141 V CB 2.103 33.927 31.823 0.001 0.000 1.033 141 V HN 0.322 nan 8.190 nan 0.000 0.429 142 V N 3.320 123.234 119.914 -0.001 0.000 2.370 142 V HA 0.443 4.562 4.120 -0.002 0.000 0.279 142 V C 0.108 176.170 176.094 -0.054 0.000 1.029 142 V CA -0.181 62.113 62.300 -0.010 0.000 0.870 142 V CB 0.988 32.819 31.823 0.013 0.000 0.984 142 V HN 1.030 nan 8.190 nan 0.000 0.451 143 N N 3.636 122.283 118.700 -0.088 0.000 2.443 143 N HA 0.539 5.278 4.740 -0.002 0.000 0.269 143 N C -0.075 175.269 175.510 -0.277 0.000 0.985 143 N CA -0.393 52.565 53.050 -0.152 0.000 0.921 143 N CB 1.515 39.947 38.487 -0.092 0.000 1.195 143 N HN 0.796 nan 8.380 nan 0.000 0.492 144 G N 3.231 111.657 108.800 -0.623 0.000 2.367 144 G HA2 0.544 4.503 3.960 -0.002 0.000 0.314 144 G HA3 0.544 4.503 3.960 -0.002 0.000 0.314 144 G C -0.531 173.878 174.900 -0.818 0.000 1.130 144 G CA -0.471 43.931 45.100 -1.163 0.000 0.864 144 G HN 0.486 nan 8.290 nan 0.000 0.486 145 L N 1.456 122.548 121.223 -0.218 0.000 2.362 145 L HA 0.404 4.742 4.340 -0.002 0.000 0.271 145 L C -0.102 176.974 176.870 0.343 0.000 1.002 145 L CA -0.925 54.007 54.840 0.154 0.000 0.818 145 L CB 2.411 44.587 42.059 0.195 0.000 1.298 145 L HN 0.377 nan 8.230 nan 0.000 0.420 146 D N 1.082 121.650 120.400 0.280 0.000 2.350 146 D HA 0.360 4.998 4.640 -0.002 0.000 0.213 146 D C 0.261 176.551 176.300 -0.018 0.000 1.031 146 D CA 0.526 54.616 54.000 0.150 0.000 0.861 146 D CB 0.919 41.763 40.800 0.074 0.000 0.926 146 D HN 0.621 nan 8.370 nan 0.000 0.520 147 A N -1.255 121.613 122.820 0.080 0.000 2.540 147 A HA 0.326 4.645 4.320 -0.002 0.000 0.291 147 A C 0.152 177.926 177.584 0.318 0.000 1.083 147 A CA -0.566 51.567 52.037 0.160 0.000 0.650 147 A CB 0.267 19.361 19.000 0.156 0.000 1.292 147 A HN -0.017 nan 8.150 nan 0.000 0.435 148 H N 0.725 120.034 119.070 0.397 0.000 2.422 148 H HA -0.122 4.433 4.556 -0.002 0.000 0.298 148 H C 1.079 176.380 175.328 -0.045 0.000 1.098 148 H CA 2.125 58.191 56.048 0.031 0.000 1.315 148 H CB -0.053 29.453 29.762 -0.428 0.000 1.382 148 H HN 0.722 nan 8.280 nan 0.000 0.523 149 N N -0.458 118.357 118.700 0.192 0.000 2.351 149 N HA 0.242 4.981 4.740 -0.002 0.000 0.254 149 N C -1.107 174.446 175.510 0.072 0.000 1.241 149 N CA -0.132 52.998 53.050 0.133 0.000 0.883 149 N CB 0.911 39.521 38.487 0.205 0.000 1.202 149 N HN -0.154 nan 8.380 nan 0.000 0.512 150 V N 1.545 121.463 119.914 0.007 0.000 2.443 150 V HA 0.297 4.416 4.120 -0.002 0.000 0.293 150 V C -0.584 175.385 176.094 -0.208 0.000 1.021 150 V CA -0.425 61.755 62.300 -0.200 0.000 0.848 150 V CB -0.171 31.420 31.823 -0.387 0.000 0.998 150 V HN 0.454 nan 8.190 nan 0.000 0.424 151 Y N 1.674 122.018 120.300 0.073 0.000 4.950 151 Y HA -0.229 4.320 4.550 -0.001 0.000 0.263 151 Y C 0.892 176.791 175.900 -0.002 0.000 0.909 151 Y CA -0.219 57.907 58.100 0.043 0.000 1.862 151 Y CB -1.299 37.195 38.460 0.057 0.000 1.328 151 Y HN 0.736 nan 8.280 nan 0.000 0.547 152 N N 2.217 120.990 118.700 0.122 0.000 2.492 152 N HA 0.335 5.073 4.740 -0.002 0.000 0.262 152 N C -0.311 175.235 175.510 0.060 0.000 1.202 152 N CA 0.098 53.176 53.050 0.047 0.000 0.926 152 N CB 0.548 39.041 38.487 0.011 0.000 1.078 152 N HN 0.220 nan 8.380 nan 0.000 0.454 153 L N 1.678 122.924 121.223 0.038 0.000 2.290 153 L HA 0.226 4.564 4.340 -0.002 0.000 0.284 153 L C 0.565 177.482 176.870 0.079 0.000 1.078 153 L CA -0.497 54.382 54.840 0.064 0.000 0.815 153 L CB 0.649 42.742 42.059 0.056 0.000 1.162 153 L HN 0.503 nan 8.230 nan 0.000 0.435 154 T N 2.280 116.910 114.554 0.126 0.000 2.940 154 T HA 0.207 4.556 4.350 -0.002 0.000 0.309 154 T C 1.141 175.959 174.700 0.197 0.000 1.056 154 T CA 0.997 63.190 62.100 0.155 0.000 1.137 154 T CB 0.984 69.966 68.868 0.190 0.000 0.976 154 T HN 1.020 nan 8.240 nan 0.000 0.547 155 G N 1.745 110.577 108.800 0.053 0.000 2.245 155 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.264 155 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.264 155 G C 0.168 174.968 174.900 -0.167 0.000 0.985 155 G CA 0.193 45.209 45.100 -0.140 0.000 0.625 155 G HN 0.744 nan 8.290 nan 0.000 0.536 156 L N 1.735 122.913 121.223 -0.075 0.000 2.513 156 L HA 0.483 4.822 4.340 -0.002 0.000 0.272 156 L C 0.639 177.457 176.870 -0.087 0.000 1.187 156 L CA 0.240 55.033 54.840 -0.077 0.000 0.895 156 L CB 0.317 42.350 42.059 -0.043 0.000 1.147 156 L HN 0.225 nan 8.230 nan 0.000 0.483 157 I N 7.865 128.384 120.570 -0.085 0.000 2.291 157 I HA 0.277 4.446 4.170 -0.002 0.000 0.290 157 I C -2.031 174.059 176.117 -0.045 0.000 1.050 157 I CA -1.915 59.344 61.300 -0.069 0.000 1.245 157 I CB 0.836 38.797 38.000 -0.064 0.000 1.405 157 I HN 0.528 nan 8.210 nan 0.000 0.478 158 P HA 0.164 nan 4.420 nan 0.000 0.271 158 P C 0.162 177.453 177.300 -0.016 0.000 1.220 158 P CA 0.001 63.070 63.100 -0.052 0.000 0.768 158 P CB 1.021 32.660 31.700 -0.102 0.000 0.848 159 L N 2.498 123.728 121.223 0.011 0.000 2.519 159 L HA 0.347 4.686 4.340 -0.002 0.000 0.194 159 L C 0.795 177.671 176.870 0.010 0.000 1.072 159 L CA 0.401 55.267 54.840 0.043 0.000 0.845 159 L CB 0.032 42.151 42.059 0.101 0.000 1.138 159 L HN 0.246 nan 8.230 nan 0.000 0.487 160 I N 0.743 121.319 120.570 0.011 0.000 2.436 160 I HA 0.352 4.521 4.170 -0.002 0.000 0.289 160 I C -1.178 174.947 176.117 0.013 0.000 1.010 160 I CA -0.593 60.712 61.300 0.008 0.000 1.098 160 I CB 2.568 40.577 38.000 0.015 0.000 1.266 160 I HN -0.244 nan 8.210 nan 0.000 0.434 161 V N 7.380 127.326 119.914 0.055 0.000 2.483 161 V HA 0.481 4.600 4.120 -0.002 0.000 0.297 161 V C -0.176 175.970 176.094 0.086 0.000 1.027 161 V CA -0.425 61.913 62.300 0.064 0.000 0.855 161 V CB 1.996 33.832 31.823 0.023 0.000 0.995 161 V HN 0.473 nan 8.190 nan 0.000 0.424 162 I N 3.390 123.928 120.570 -0.053 0.000 2.362 162 I HA 0.389 4.557 4.170 -0.002 0.000 0.289 162 I C -0.486 175.558 176.117 -0.121 0.000 0.994 162 I CA -0.492 60.604 61.300 -0.340 0.000 1.158 162 I CB 1.810 39.451 38.000 -0.599 0.000 1.315 162 I HN 0.492 nan 8.210 nan 0.000 0.451 163 D N 4.553 124.705 120.400 -0.414 0.000 2.317 163 D HA 0.111 4.750 4.640 -0.002 0.000 0.252 163 D C 0.927 176.999 176.300 -0.380 0.000 1.174 163 D CA -0.015 53.404 54.000 -0.969 0.000 0.866 163 D CB 1.251 41.215 40.800 -1.393 0.000 1.127 163 D HN 0.680 nan 8.370 nan 0.000 0.467 164 T N 0.617 114.946 114.554 -0.375 0.000 3.085 164 T HA 0.147 4.496 4.350 -0.002 0.000 0.264 164 T C 0.797 175.438 174.700 -0.098 0.000 1.019 164 T CA -0.384 61.675 62.100 -0.067 0.000 0.910 164 T CB -0.618 68.238 68.868 -0.020 0.000 1.059 164 T HN 0.249 nan 8.240 nan 0.000 0.542 165 Y N 2.524 122.493 120.300 -0.552 0.000 2.578 165 Y HA 0.116 4.665 4.550 -0.002 0.000 0.339 165 Y C 1.815 177.302 175.900 -0.688 0.000 1.231 165 Y CA -0.034 57.666 58.100 -0.667 0.000 1.461 165 Y CB 0.633 38.434 38.460 -1.099 0.000 1.323 165 Y HN 0.211 nan 8.280 nan 0.000 0.590 166 E N 0.833 120.729 120.200 -0.506 0.000 2.160 166 E HA -0.272 4.077 4.350 -0.002 0.000 0.195 166 E C 1.749 177.953 176.600 -0.661 0.000 0.991 166 E CA 1.444 57.441 56.400 -0.672 0.000 0.810 166 E CB -0.237 29.200 29.700 -0.438 0.000 0.742 166 E HN 0.800 nan 8.360 nan 0.000 0.466 167 H N -0.689 118.135 119.070 -0.411 0.000 2.521 167 H HA 0.157 4.712 4.556 -0.002 0.000 0.286 167 H C 1.867 176.885 175.328 -0.516 0.000 1.034 167 H CA 0.652 56.457 56.048 -0.405 0.000 1.278 167 H CB 0.010 29.450 29.762 -0.536 0.000 1.386 167 H HN 0.117 nan 8.280 nan 0.000 0.567 168 A N 1.247 123.791 122.820 -0.459 0.000 2.014 168 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 168 A C 1.554 178.980 177.584 -0.264 0.000 1.163 168 A CA 1.088 52.886 52.037 -0.398 0.000 0.652 168 A CB -0.588 18.226 19.000 -0.309 0.000 0.808 168 A HN 0.759 nan 8.150 nan 0.000 0.449 169 Y N -7.287 112.795 120.300 -0.364 0.000 2.590 169 Y HA 0.405 4.954 4.550 -0.002 0.000 0.263 169 Y C 1.441 177.327 175.900 -0.023 0.000 1.069 169 Y CA -0.766 57.169 58.100 -0.276 0.000 1.242 169 Y CB -0.280 37.774 38.460 -0.677 0.000 1.357 169 Y HN 0.021 nan 8.280 nan 0.000 0.556 170 Y N 1.290 121.354 120.300 -0.393 0.000 2.256 170 Y HA -0.176 4.373 4.550 -0.003 0.000 0.288 170 Y C 2.294 178.170 175.900 -0.041 0.000 1.155 170 Y CA 1.922 59.907 58.100 -0.193 0.000 1.203 170 Y CB -0.008 38.298 38.460 -0.257 0.000 0.980 170 Y HN 0.126 nan 8.280 nan 0.000 0.530 171 V N -0.316 119.643 119.914 0.075 0.000 2.358 171 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 171 V C 1.728 177.800 176.094 -0.037 0.000 1.047 171 V CA 2.189 64.517 62.300 0.047 0.000 1.035 171 V CB -0.405 31.459 31.823 0.068 0.000 0.658 171 V HN 0.346 nan 8.190 nan 0.000 0.452 172 D N -1.463 118.889 120.400 -0.081 0.000 2.201 172 D HA -0.034 4.605 4.640 -0.002 0.000 0.209 172 D C 1.614 177.603 176.300 -0.517 0.000 0.961 172 D CA 1.300 55.103 54.000 -0.328 0.000 0.861 172 D CB 0.010 40.529 40.800 -0.467 0.000 0.997 172 D HN 0.577 nan 8.370 nan 0.000 0.486 173 Y N 0.270 120.585 120.300 0.026 0.000 2.500 173 Y HA 0.236 4.785 4.550 -0.002 0.000 0.246 173 Y C 1.023 176.836 175.900 -0.145 0.000 1.146 173 Y CA -0.469 57.630 58.100 -0.001 0.000 1.230 173 Y CB 0.389 38.901 38.460 0.087 0.000 1.214 173 Y HN -0.265 nan 8.280 nan 0.000 0.526 174 K N 0.397 120.621 120.400 -0.293 0.000 1.779 174 K HA -0.348 3.971 4.320 -0.002 0.000 0.128 174 K C 1.068 177.123 176.600 -0.908 0.000 1.288 174 K CA 1.692 57.402 56.287 -0.961 0.000 0.398 174 K CB -1.284 30.951 32.500 -0.442 0.000 0.609 174 K HN 0.458 nan 8.250 nan 0.000 0.874 175 N N 2.237 120.681 118.700 -0.427 0.000 2.512 175 N HA -0.100 4.638 4.740 -0.002 0.000 0.183 175 N C -0.341 175.229 175.510 0.100 0.000 1.073 175 N CA 1.060 54.122 53.050 0.020 0.000 0.911 175 N CB -0.099 38.444 38.487 0.094 0.000 0.964 175 N HN 0.323 nan 8.380 nan 0.000 0.447 176 K N 1.642 122.075 120.400 0.055 0.000 2.167 176 K HA 0.106 4.425 4.320 -0.002 0.000 0.275 176 K C 0.984 177.513 176.600 -0.117 0.000 1.103 176 K CA -0.232 56.065 56.287 0.016 0.000 0.963 176 K CB 1.079 33.618 32.500 0.064 0.000 1.243 176 K HN 0.151 nan 8.250 nan 0.000 0.407 177 R N 3.287 123.635 120.500 -0.253 0.000 2.075 177 R HA -0.049 4.290 4.340 -0.002 0.000 0.226 177 R C -0.939 175.188 176.300 -0.287 0.000 1.114 177 R CA 0.813 56.606 56.100 -0.511 0.000 0.972 177 R CB -0.501 29.506 30.300 -0.488 0.000 0.869 177 R HN 0.315 nan 8.270 nan 0.000 0.437 178 P HA -0.141 nan 4.420 nan 0.000 0.215 178 P C -1.672 175.512 177.300 -0.194 0.000 1.157 178 P CA 2.092 65.103 63.100 -0.148 0.000 0.874 178 P CB -0.796 30.845 31.700 -0.099 0.000 0.790 179 P HA -0.200 nan 4.420 nan 0.000 0.220 179 P C 1.486 178.438 177.300 -0.580 0.000 1.148 179 P CA 1.320 64.195 63.100 -0.376 0.000 0.803 179 P CB -0.462 31.009 31.700 -0.381 0.000 0.782 180 Y N 1.276 121.074 120.300 -0.837 0.000 2.200 180 Y HA -0.105 4.443 4.550 -0.003 0.000 0.290 180 Y C 2.271 178.103 175.900 -0.113 0.000 1.137 180 Y CA 1.087 58.873 58.100 -0.523 0.000 1.163 180 Y CB -1.201 37.044 38.460 -0.359 0.000 0.988 180 Y HN -0.244 nan 8.280 nan 0.000 0.518 181 I N 0.437 120.774 120.570 -0.388 0.000 2.226 181 I HA -0.296 3.872 4.170 -0.002 0.000 0.245 181 I C 1.929 178.090 176.117 0.073 0.000 1.100 181 I CA 1.591 62.737 61.300 -0.256 0.000 1.374 181 I CB -0.474 37.480 38.000 -0.076 0.000 1.057 181 I HN 0.200 nan 8.210 nan 0.000 0.413 182 D N 1.215 121.629 120.400 0.022 0.000 2.117 182 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 182 D C 2.297 178.674 176.300 0.129 0.000 0.987 182 D CA 1.630 55.688 54.000 0.098 0.000 0.829 182 D CB -0.187 40.618 40.800 0.008 0.000 0.961 182 D HN 0.352 nan 8.370 nan 0.000 0.460 183 A N 0.511 123.365 122.820 0.056 0.000 1.933 183 A HA -0.175 4.143 4.320 -0.002 0.000 0.218 183 A C 2.111 179.737 177.584 0.070 0.000 1.175 183 A CA 1.014 53.112 52.037 0.101 0.000 0.628 183 A CB -1.015 18.103 19.000 0.197 0.000 0.814 183 A HN 0.261 nan 8.150 nan 0.000 0.444 184 F N -0.398 119.460 119.950 -0.152 0.000 2.095 184 F HA -0.183 4.342 4.527 -0.002 0.000 0.298 184 F C 1.852 177.516 175.800 -0.227 0.000 1.104 184 F CA 1.860 59.710 58.000 -0.250 0.000 1.232 184 F CB -0.374 38.346 39.000 -0.466 0.000 0.987 184 F HN 0.210 nan 8.300 nan 0.000 0.475 185 F N 0.943 120.905 119.950 0.020 0.000 2.269 185 F HA -0.136 4.390 4.527 -0.002 0.000 0.301 185 F C 2.215 177.969 175.800 -0.077 0.000 1.082 185 F CA 1.437 59.424 58.000 -0.022 0.000 1.360 185 F CB -0.565 38.488 39.000 0.088 0.000 1.041 185 F HN -0.088 nan 8.300 nan 0.000 0.512 186 K N -0.289 120.164 120.400 0.088 0.000 2.365 186 K HA -0.071 4.247 4.320 -0.002 0.000 0.199 186 K C 0.500 177.074 176.600 -0.043 0.000 1.045 186 K CA 1.072 57.389 56.287 0.050 0.000 0.962 186 K CB -0.280 32.255 32.500 0.058 0.000 0.759 186 K HN 0.301 nan 8.250 nan 0.000 0.469 187 N N 0.319 118.909 118.700 -0.182 0.000 2.234 187 N HA 0.177 4.916 4.740 -0.002 0.000 0.227 187 N C -0.586 174.684 175.510 -0.400 0.000 1.151 187 N CA -0.137 52.769 53.050 -0.239 0.000 0.865 187 N CB 0.589 38.946 38.487 -0.216 0.000 1.066 187 N HN -0.011 nan 8.380 nan 0.000 0.515 188 I N 1.062 121.339 120.570 -0.489 0.000 2.533 188 I HA -0.014 4.155 4.170 -0.002 0.000 0.284 188 I C 0.334 176.108 176.117 -0.573 0.000 1.109 188 I CA -0.175 60.696 61.300 -0.715 0.000 1.412 188 I CB 0.388 37.790 38.000 -0.996 0.000 1.396 188 I HN 0.169 nan 8.210 nan 0.000 0.543 189 N N 6.764 125.174 118.700 -0.484 0.000 2.521 189 N HA 0.048 4.786 4.740 -0.002 0.000 0.236 189 N C 0.365 175.710 175.510 -0.274 0.000 1.067 189 N CA -0.189 52.702 53.050 -0.265 0.000 0.939 189 N CB 0.329 38.712 38.487 -0.173 0.000 1.201 189 N HN 0.484 nan 8.380 nan 0.000 0.511 190 W N 1.688 122.958 121.300 -0.049 0.000 2.525 190 W HA -0.053 4.605 4.660 -0.003 0.000 0.259 190 W C 1.355 177.867 176.519 -0.012 0.000 1.253 190 W CA -0.087 57.240 57.345 -0.029 0.000 1.262 190 W CB 0.331 29.776 29.460 -0.024 0.000 1.122 190 W HN 0.449 nan 8.180 nan 0.000 0.607 191 D N -0.202 120.294 120.400 0.160 0.000 2.117 191 D HA -0.159 4.479 4.640 -0.002 0.000 0.198 191 D C 2.296 178.643 176.300 0.079 0.000 0.982 191 D CA 1.362 55.428 54.000 0.110 0.000 0.828 191 D CB -0.718 40.122 40.800 0.067 0.000 0.967 191 D HN -0.019 nan 8.370 nan 0.000 0.464 192 V N 0.479 120.410 119.914 0.028 0.000 2.270 192 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 192 V C 2.612 178.722 176.094 0.027 0.000 1.043 192 V CA 1.068 63.372 62.300 0.007 0.000 1.014 192 V CB -0.464 31.331 31.823 -0.046 0.000 0.645 192 V HN 0.061 nan 8.190 nan 0.000 0.447 193 V N 0.700 120.618 119.914 0.007 0.000 2.343 193 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 193 V C 2.070 178.274 176.094 0.182 0.000 1.051 193 V CA 2.506 64.840 62.300 0.057 0.000 1.036 193 V CB -1.134 30.675 31.823 -0.023 0.000 0.654 193 V HN 0.637 nan 8.190 nan 0.000 0.451 194 N N -0.164 118.669 118.700 0.222 0.000 2.166 194 N HA -0.241 4.498 4.740 -0.002 0.000 0.186 194 N C 1.974 177.613 175.510 0.215 0.000 1.019 194 N CA 1.347 54.538 53.050 0.235 0.000 0.856 194 N CB -0.119 38.484 38.487 0.194 0.000 0.993 194 N HN 0.653 nan 8.380 nan 0.000 0.426 195 E N 1.596 121.882 120.200 0.143 0.000 2.072 195 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 195 E C 1.937 178.595 176.600 0.097 0.000 0.985 195 E CA 0.791 57.252 56.400 0.102 0.000 0.801 195 E CB 0.176 29.916 29.700 0.067 0.000 0.750 195 E HN 0.272 nan 8.360 nan 0.000 0.452 196 R N -0.433 120.130 120.500 0.104 0.000 2.091 196 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 196 R C 2.338 178.712 176.300 0.124 0.000 1.136 196 R CA 1.569 57.722 56.100 0.087 0.000 0.959 196 R CB -0.508 29.837 30.300 0.077 0.000 0.856 196 R HN 0.253 nan 8.270 nan 0.000 0.437 197 F N 2.123 122.093 119.950 0.035 0.000 2.102 197 F HA -0.206 4.319 4.527 -0.002 0.000 0.298 197 F C 2.353 178.171 175.800 0.031 0.000 1.105 197 F CA 1.831 59.852 58.000 0.036 0.000 1.239 197 F CB -0.259 38.776 39.000 0.057 0.000 0.991 197 F HN -0.081 nan 8.300 nan 0.000 0.474 198 E N 0.672 120.873 120.200 0.003 0.000 2.058 198 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 198 E C 2.123 178.647 176.600 -0.128 0.000 0.997 198 E CA 1.967 58.310 56.400 -0.094 0.000 0.801 198 E CB -0.242 29.472 29.700 0.023 0.000 0.746 198 E HN 0.420 nan 8.360 nan 0.000 0.450 199 K N -0.248 120.114 120.400 -0.063 0.000 2.057 199 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 199 K C 2.203 178.753 176.600 -0.083 0.000 1.050 199 K CA 1.043 57.298 56.287 -0.054 0.000 0.935 199 K CB -0.223 32.265 32.500 -0.021 0.000 0.715 199 K HN 0.187 nan 8.250 nan 0.000 0.439 200 A N 1.464 124.220 122.820 -0.107 0.000 1.883 200 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 200 A C 2.148 179.645 177.584 -0.145 0.000 1.186 200 A CA 1.497 53.466 52.037 -0.112 0.000 0.624 200 A CB -0.351 18.596 19.000 -0.088 0.000 0.822 200 A HN 0.123 nan 8.150 nan 0.000 0.444 201 M N -0.587 118.835 119.600 -0.297 0.000 2.132 201 M HA -0.075 4.403 4.480 -0.002 0.000 0.263 201 M C 1.978 178.227 176.300 -0.085 0.000 1.065 201 M CA 1.567 56.722 55.300 -0.242 0.000 1.122 201 M CB -1.160 31.157 32.600 -0.471 0.000 1.365 201 M HN 0.397 nan 8.290 nan 0.000 0.411 202 K N -0.004 120.335 120.400 -0.102 0.000 2.057 202 K HA -0.054 4.264 4.320 -0.002 0.000 0.207 202 K C 2.068 178.641 176.600 -0.046 0.000 1.049 202 K CA 1.435 57.685 56.287 -0.061 0.000 0.931 202 K CB -0.160 32.307 32.500 -0.055 0.000 0.714 202 K HN 0.292 nan 8.250 nan 0.000 0.440 203 A N 0.338 123.133 122.820 -0.042 0.000 1.902 203 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 203 A C 2.019 179.588 177.584 -0.024 0.000 1.181 203 A CA 1.326 53.341 52.037 -0.036 0.000 0.623 203 A CB -0.772 18.203 19.000 -0.041 0.000 0.818 203 A HN 0.456 nan 8.150 nan 0.000 0.443 204 Y N 1.055 121.288 120.300 -0.111 0.000 2.274 204 Y HA -0.165 4.383 4.550 -0.002 0.000 0.290 204 Y C 2.164 178.027 175.900 -0.060 0.000 1.145 204 Y CA 1.844 59.884 58.100 -0.100 0.000 1.203 204 Y CB -0.071 38.325 38.460 -0.107 0.000 0.984 204 Y HN 0.353 nan 8.280 nan 0.000 0.533 205 E N 0.055 120.130 120.200 -0.209 0.000 2.153 205 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 205 E C 2.298 178.767 176.600 -0.219 0.000 0.988 205 E CA 1.143 57.399 56.400 -0.241 0.000 0.811 205 E CB -0.499 29.139 29.700 -0.103 0.000 0.746 205 E HN 0.567 nan 8.360 nan 0.000 0.466 206 A N 0.167 122.897 122.820 -0.149 0.000 2.072 206 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 206 A C 1.923 179.462 177.584 -0.076 0.000 1.156 206 A CA 0.473 52.456 52.037 -0.090 0.000 0.701 206 A CB 0.034 19.006 19.000 -0.048 0.000 0.816 206 A HN 0.104 nan 8.150 nan 0.000 0.458 207 L N -0.055 121.084 121.223 -0.140 0.000 2.585 207 L HA 0.129 4.468 4.340 -0.002 0.000 0.226 207 L C 1.095 177.897 176.870 -0.112 0.000 1.113 207 L CA 0.512 55.313 54.840 -0.065 0.000 0.876 207 L CB -0.444 41.545 42.059 -0.117 0.000 1.072 207 L HN 0.468 nan 8.230 nan 0.000 0.468 208 K N -0.265 119.891 120.400 -0.406 0.000 2.485 208 K HA -0.043 4.275 4.320 -0.002 0.000 0.277 208 K C -0.373 176.196 176.600 -0.051 0.000 0.990 208 K CA 0.197 56.263 56.287 -0.369 0.000 0.994 208 K CB 0.202 32.388 32.500 -0.524 0.000 0.906 208 K HN 0.060 nan 8.250 nan 0.000 0.488 209 D N 1.288 121.726 120.400 0.063 0.000 2.835 209 D HA -0.203 4.436 4.640 -0.002 0.000 0.230 209 D C 0.063 176.444 176.300 0.134 0.000 1.130 209 D CA 0.704 54.761 54.000 0.094 0.000 0.738 209 D CB -1.291 39.528 40.800 0.032 0.000 1.090 209 D HN 0.656 nan 8.370 nan 0.000 0.433 210 F N 0.744 120.732 119.950 0.063 0.000 2.134 210 F HA -0.003 4.522 4.527 -0.003 0.000 0.299 210 F C 1.294 177.160 175.800 0.110 0.000 1.097 210 F CA 1.258 59.312 58.000 0.090 0.000 1.264 210 F CB 0.246 39.334 39.000 0.146 0.000 1.001 210 F HN 0.040 nan 8.300 nan 0.000 0.479 211 I N 1.516 122.243 120.570 0.262 0.000 2.321 211 I HA 0.205 4.373 4.170 -0.002 0.000 0.291 211 I C -0.203 175.957 176.117 0.072 0.000 0.998 211 I CA -0.493 60.882 61.300 0.126 0.000 1.227 211 I CB 1.307 39.410 38.000 0.172 0.000 1.368 211 I HN -0.057 nan 8.210 nan 0.000 0.466 212 K N 0.000 120.408 120.400 0.013 0.000 2.780 212 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 212 K CA 0.000 56.293 56.287 0.011 0.000 0.838 212 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543