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 1p7g_1_L DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.592 174.600 -0.013 0.000 1.055 12 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 12 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 13 V N 3.214 123.120 119.914 -0.013 0.000 2.628 13 V HA 0.791 4.911 4.120 0.000 0.000 0.306 13 V C -0.314 175.779 176.094 -0.002 0.000 1.045 13 V CA 0.220 62.514 62.300 -0.009 0.000 0.905 13 V CB 1.434 33.248 31.823 -0.015 0.000 0.997 13 V HN 0.671 nan 8.190 nan 0.000 0.436 14 T N -0.143 114.413 114.554 0.004 0.000 2.933 14 T HA 0.733 5.084 4.350 0.000 0.000 0.305 14 T C -0.606 174.101 174.700 0.012 0.000 1.092 14 T CA -0.561 61.541 62.100 0.003 0.000 1.008 14 T CB 1.901 70.767 68.868 -0.003 0.000 1.102 14 T HN 0.867 nan 8.240 nan 0.000 0.469 15 T N 0.296 114.856 114.554 0.009 0.000 2.937 15 T HA 0.563 4.913 4.350 0.000 0.000 0.297 15 T C -0.765 173.925 174.700 -0.018 0.000 0.991 15 T CA -1.090 61.020 62.100 0.017 0.000 0.990 15 T CB 1.239 70.133 68.868 0.044 0.000 0.991 15 T HN 0.563 nan 8.240 nan 0.000 0.440 16 K N 3.447 123.816 120.400 -0.051 0.000 2.322 16 K HA 0.383 4.703 4.320 0.000 0.000 0.283 16 K C 0.326 176.782 176.600 -0.240 0.000 1.042 16 K CA -0.598 55.607 56.287 -0.137 0.000 0.958 16 K CB 0.718 33.118 32.500 -0.166 0.000 0.984 16 K HN 0.538 nan 8.250 nan 0.000 0.473 17 R N 2.026 122.389 120.500 -0.229 0.000 2.573 17 R HA 0.343 4.683 4.340 0.000 0.000 0.272 17 R C -0.093 175.965 176.300 -0.404 0.000 1.009 17 R CA -0.670 55.298 56.100 -0.220 0.000 1.059 17 R CB 0.259 30.515 30.300 -0.073 0.000 1.112 17 R HN 0.431 nan 8.270 nan 0.000 0.517 18 Y N -0.621 119.663 120.300 -0.026 0.000 2.419 18 Y HA 0.396 4.946 4.550 0.000 0.000 0.328 18 Y C 1.037 176.869 175.900 -0.113 0.000 1.162 18 Y CA -0.315 57.747 58.100 -0.063 0.000 1.174 18 Y CB 1.725 40.069 38.460 -0.195 0.000 1.228 18 Y HN 0.577 nan 8.280 nan 0.000 0.473 19 T N -0.321 114.271 114.554 0.062 0.000 2.903 19 T HA 0.504 4.854 4.350 0.000 0.000 0.299 19 T C -1.356 173.374 174.700 0.050 0.000 1.093 19 T CA -0.984 61.124 62.100 0.014 0.000 1.002 19 T CB 1.366 70.250 68.868 0.026 0.000 1.127 19 T HN 0.495 nan 8.240 nan 0.000 0.488 20 L N 4.192 125.388 121.223 -0.044 0.000 2.361 20 L HA 0.476 4.816 4.340 0.000 0.000 0.278 20 L C -2.096 174.793 176.870 0.031 0.000 1.113 20 L CA -1.371 53.406 54.840 -0.105 0.000 0.849 20 L CB 0.108 42.011 42.059 -0.259 0.000 1.155 20 L HN 0.557 nan 8.230 nan 0.000 0.452 21 P HA 0.381 nan 4.420 nan 0.000 0.282 21 P C -2.776 174.621 177.300 0.162 0.000 1.249 21 P CA -1.738 61.465 63.100 0.171 0.000 0.806 21 P CB 0.466 32.314 31.700 0.246 0.000 0.984 22 P HA 0.148 nan 4.420 nan 0.000 0.271 22 P C 0.028 177.168 177.300 -0.268 0.000 1.218 22 P CA -0.224 62.843 63.100 -0.055 0.000 0.780 22 P CB 0.290 31.945 31.700 -0.074 0.000 0.901 23 L N 5.843 126.685 121.223 -0.635 0.000 2.473 23 L HA 0.113 4.453 4.340 0.000 0.000 0.268 23 L C -1.332 175.116 176.870 -0.703 0.000 1.215 23 L CA -0.888 53.394 54.840 -0.930 0.000 0.823 23 L CB -0.294 40.994 42.059 -1.285 0.000 1.099 23 L HN 0.425 nan 8.230 nan 0.000 0.483 24 P HA 0.021 nan 4.420 nan 0.000 0.236 24 P C -1.613 175.404 177.300 -0.471 0.000 1.177 24 P CA 0.789 63.554 63.100 -0.559 0.000 0.773 24 P CB 0.155 31.607 31.700 -0.414 0.000 0.878 25 Y N -3.488 116.692 120.300 -0.200 0.000 2.829 25 Y HA 0.760 5.310 4.550 0.000 0.000 0.322 25 Y C -0.257 175.480 175.900 -0.272 0.000 1.357 25 Y CA -2.983 55.011 58.100 -0.177 0.000 1.081 25 Y CB -0.089 38.304 38.460 -0.111 0.000 1.339 25 Y HN -0.289 nan 8.280 nan 0.000 0.469 26 A N -0.166 122.703 122.820 0.082 0.000 2.366 26 A HA 0.302 4.622 4.320 0.000 0.000 0.249 26 A C -0.084 177.504 177.584 0.007 0.000 1.084 26 A CA -0.290 51.722 52.037 -0.040 0.000 0.794 26 A CB -0.375 18.642 19.000 0.029 0.000 1.034 26 A HN 0.792 nan 8.150 nan 0.000 0.491 27 Y N 0.753 121.095 120.300 0.070 0.000 2.333 27 Y HA -0.169 4.382 4.550 0.000 0.000 0.290 27 Y C 2.125 178.083 175.900 0.097 0.000 1.144 27 Y CA 2.019 60.164 58.100 0.074 0.000 1.228 27 Y CB -0.153 38.336 38.460 0.047 0.000 0.985 27 Y HN 0.821 nan 8.280 nan 0.000 0.542 28 N N -0.408 118.413 118.700 0.201 0.000 2.235 28 N HA 0.139 4.879 4.740 0.000 0.000 0.209 28 N C 1.227 176.779 175.510 0.069 0.000 1.122 28 N CA 0.681 53.810 53.050 0.132 0.000 0.845 28 N CB -0.362 38.187 38.487 0.104 0.000 1.004 28 N HN 0.138 nan 8.380 nan 0.000 0.499 29 A N 0.397 123.241 122.820 0.040 0.000 2.121 29 A HA 0.130 4.450 4.320 0.000 0.000 0.218 29 A C 1.761 179.259 177.584 -0.143 0.000 1.154 29 A CA 0.528 52.527 52.037 -0.063 0.000 0.679 29 A CB -0.331 18.610 19.000 -0.098 0.000 0.795 29 A HN 0.334 nan 8.150 nan 0.000 0.458 30 L N -0.188 120.979 121.223 -0.093 0.000 2.667 30 L HA 0.146 4.487 4.340 0.000 0.000 0.232 30 L C -0.018 176.919 176.870 0.111 0.000 1.138 30 L CA -0.344 54.481 54.840 -0.025 0.000 0.921 30 L CB -0.121 41.933 42.059 -0.008 0.000 1.180 30 L HN 0.234 nan 8.230 nan 0.000 0.487 31 E N 2.380 122.618 120.200 0.064 0.000 2.415 31 E HA 0.024 4.374 4.350 0.000 0.000 0.262 31 E C -1.505 175.066 176.600 -0.048 0.000 1.038 31 E CA -0.918 55.499 56.400 0.028 0.000 0.921 31 E CB 0.932 30.643 29.700 0.018 0.000 0.950 31 E HN 0.043 nan 8.360 nan 0.000 0.438 32 P HA 0.047 nan 4.420 nan 0.000 0.268 32 P C 0.431 177.617 177.300 -0.190 0.000 1.329 32 P CA 0.314 63.284 63.100 -0.216 0.000 0.899 32 P CB 0.142 31.682 31.700 -0.266 0.000 1.378 33 Y N 0.840 121.236 120.300 0.160 0.000 2.352 33 Y HA 0.100 4.650 4.550 0.000 0.000 0.292 33 Y C 1.517 177.659 175.900 0.404 0.000 1.136 33 Y CA 0.837 59.099 58.100 0.270 0.000 1.227 33 Y CB -0.175 38.406 38.460 0.201 0.000 0.991 33 Y HN -0.109 nan 8.280 nan 0.000 0.545 34 I N 0.105 120.928 120.570 0.422 0.000 2.563 34 I HA 0.144 4.314 4.170 0.000 0.000 0.285 34 I C -0.369 175.923 176.117 0.291 0.000 1.123 34 I CA -0.951 60.616 61.300 0.445 0.000 1.059 34 I CB 1.529 39.833 38.000 0.507 0.000 1.229 34 I HN -0.138 nan 8.210 nan 0.000 0.442 35 S N 4.005 119.846 115.700 0.236 0.000 2.566 35 S HA 0.217 4.687 4.470 0.000 0.000 0.280 35 S C 1.328 176.044 174.600 0.193 0.000 1.343 35 S CA 0.112 58.409 58.200 0.162 0.000 1.036 35 S CB 1.568 64.837 63.200 0.114 0.000 0.866 35 S HN 0.754 nan 8.310 nan 0.000 0.526 36 A N 1.144 124.057 122.820 0.155 0.000 2.015 36 A HA -0.073 4.247 4.320 0.000 0.000 0.219 36 A C 2.121 179.789 177.584 0.139 0.000 1.163 36 A CA 1.453 53.596 52.037 0.177 0.000 0.646 36 A CB -0.942 18.145 19.000 0.145 0.000 0.806 36 A HN 1.026 nan 8.150 nan 0.000 0.448 37 E N -0.035 120.233 120.200 0.112 0.000 2.031 37 E HA -0.129 4.221 4.350 0.000 0.000 0.193 37 E C 0.699 177.377 176.600 0.130 0.000 0.994 37 E CA 0.554 57.005 56.400 0.086 0.000 0.800 37 E CB -0.181 29.565 29.700 0.076 0.000 0.752 37 E HN 0.642 nan 8.360 nan 0.000 0.447 41 L N 0.947 122.213 121.223 0.073 0.000 2.017 41 L HA -0.165 4.175 4.340 0.000 0.000 0.208 41 L C 2.291 179.337 176.870 0.293 0.000 1.073 41 L CA 2.078 56.983 54.840 0.107 0.000 0.745 41 L CB -0.499 41.653 42.059 0.155 0.000 0.894 41 L HN 0.425 nan 8.230 nan 0.000 0.432 42 H N -1.738 117.577 119.070 0.408 0.000 2.387 42 H HA -0.231 4.326 4.556 0.000 0.000 0.299 42 H C 2.347 178.076 175.328 0.668 0.000 1.099 42 H CA 1.679 58.106 56.048 0.632 0.000 1.315 42 H CB 0.262 30.507 29.762 0.805 0.000 1.380 42 H HN 0.399 nan 8.280 nan 0.000 0.513 43 H N 0.035 119.389 119.070 0.474 0.000 2.306 43 H HA -0.033 4.523 4.556 0.000 0.000 0.307 43 H C 2.023 177.442 175.328 0.151 0.000 1.061 43 H CA 0.942 57.170 56.048 0.300 0.000 1.359 43 H CB 0.374 30.170 29.762 0.056 0.000 1.407 43 H HN 0.439 nan 8.280 nan 0.000 0.517 44 Q N -0.141 119.629 119.800 -0.050 0.000 2.230 44 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 44 Q C 1.905 177.790 176.000 -0.192 0.000 0.963 44 Q CA 0.843 56.532 55.803 -0.190 0.000 0.866 44 Q CB 0.469 29.123 28.738 -0.140 0.000 0.931 44 Q HN 0.270 nan 8.270 nan 0.000 0.452 45 K N -0.709 119.575 120.400 -0.193 0.000 2.214 45 K HA 0.071 4.391 4.320 0.000 0.000 0.210 45 K C 1.934 178.267 176.600 -0.445 0.000 1.036 45 K CA 0.746 56.826 56.287 -0.346 0.000 0.958 45 K CB -0.441 31.769 32.500 -0.483 0.000 0.973 45 K HN 0.222 nan 8.250 nan 0.000 0.466 46 H N 0.356 119.308 119.070 -0.196 0.000 2.276 46 H HA -0.096 4.461 4.556 0.000 0.000 0.301 46 H C 2.241 177.192 175.328 -0.630 0.000 1.073 46 H CA 1.741 57.528 56.048 -0.435 0.000 1.311 46 H CB -0.494 29.026 29.762 -0.403 0.000 1.379 46 H HN 0.449 nan 8.280 nan 0.000 0.494 47 H N 0.459 119.405 119.070 -0.206 0.000 2.353 47 H HA -0.165 4.391 4.556 0.000 0.000 0.300 47 H C 2.491 177.734 175.328 -0.143 0.000 1.090 47 H CA 1.238 57.212 56.048 -0.123 0.000 1.327 47 H CB 0.401 30.318 29.762 0.259 0.000 1.383 47 H HN 0.166 nan 8.280 nan 0.000 0.508 48 Q N 0.646 120.369 119.800 -0.128 0.000 2.135 48 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 48 Q C 2.439 178.320 176.000 -0.199 0.000 0.981 48 Q CA 1.828 57.508 55.803 -0.206 0.000 0.856 48 Q CB -0.760 27.840 28.738 -0.230 0.000 0.902 48 Q HN 0.571 nan 8.270 nan 0.000 0.425 49 G N -1.212 107.406 108.800 -0.304 0.000 2.422 49 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 49 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 49 G C 0.800 175.565 174.900 -0.225 0.000 1.146 49 G CA 0.923 45.839 45.100 -0.307 0.000 0.769 49 G HN 0.410 nan 8.290 nan 0.000 0.547 50 Y N 0.596 120.944 120.300 0.081 0.000 2.220 50 Y HA 0.001 4.551 4.550 0.000 0.000 0.291 50 Y C 2.964 178.861 175.900 -0.005 0.000 1.129 50 Y CA 0.020 58.208 58.100 0.146 0.000 1.161 50 Y CB -0.993 37.520 38.460 0.087 0.000 0.997 50 Y HN 0.029 nan 8.280 nan 0.000 0.522 51 V N 0.821 120.773 119.914 0.062 0.000 2.287 51 V HA -0.327 3.794 4.120 0.000 0.000 0.248 51 V C 2.002 178.037 176.094 -0.100 0.000 1.053 51 V CA 2.183 64.401 62.300 -0.137 0.000 1.027 51 V CB -0.622 31.082 31.823 -0.197 0.000 0.646 51 V HN 0.432 nan 8.190 nan 0.000 0.447 52 N N 0.950 119.578 118.700 -0.119 0.000 2.120 52 N HA -0.107 4.633 4.740 0.000 0.000 0.188 52 N C 1.913 177.318 175.510 -0.176 0.000 1.024 52 N CA 1.656 54.632 53.050 -0.124 0.000 0.852 52 N CB -0.922 37.487 38.487 -0.130 0.000 1.003 52 N HN 0.508 nan 8.380 nan 0.000 0.424 53 G N 0.521 109.096 108.800 -0.374 0.000 2.422 53 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 53 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 53 G C 1.641 176.385 174.900 -0.260 0.000 1.146 53 G CA 1.161 45.803 45.100 -0.762 0.000 0.769 53 G HN 0.464 nan 8.290 nan 0.000 0.547 54 A N 1.199 123.983 122.820 -0.059 0.000 1.898 54 A HA -0.059 4.261 4.320 0.000 0.000 0.216 54 A C 2.280 179.931 177.584 0.112 0.000 1.181 54 A CA 1.803 53.893 52.037 0.089 0.000 0.620 54 A CB -0.383 18.605 19.000 -0.020 0.000 0.819 54 A HN 0.336 nan 8.150 nan 0.000 0.442 55 N N 0.507 119.256 118.700 0.082 0.000 2.188 55 N HA -0.059 4.681 4.740 0.000 0.000 0.184 55 N C 1.824 177.370 175.510 0.060 0.000 1.018 55 N CA 1.440 54.547 53.050 0.096 0.000 0.858 55 N CB -0.548 37.972 38.487 0.054 0.000 0.989 55 N HN 0.462 nan 8.380 nan 0.000 0.426 56 A N 0.861 123.695 122.820 0.024 0.000 1.930 56 A HA 0.063 4.383 4.320 0.000 0.000 0.217 56 A C 2.332 179.953 177.584 0.061 0.000 1.175 56 A CA 1.760 53.813 52.037 0.026 0.000 0.627 56 A CB -0.680 18.318 19.000 -0.003 0.000 0.815 56 A HN 0.302 nan 8.150 nan 0.000 0.443 57 A N -0.199 122.675 122.820 0.091 0.000 1.898 57 A HA 0.010 4.330 4.320 0.000 0.000 0.216 57 A C 2.137 179.786 177.584 0.108 0.000 1.181 57 A CA 1.365 53.469 52.037 0.112 0.000 0.620 57 A CB -0.586 18.506 19.000 0.153 0.000 0.819 57 A HN 0.458 nan 8.150 nan 0.000 0.442 58 L N -0.615 120.681 121.223 0.120 0.000 2.079 58 L HA -0.218 4.122 4.340 0.000 0.000 0.210 58 L C 2.663 179.590 176.870 0.095 0.000 1.081 58 L CA 1.691 56.603 54.840 0.121 0.000 0.752 58 L CB -0.481 41.664 42.059 0.143 0.000 0.896 58 L HN 0.475 nan 8.230 nan 0.000 0.433 59 E N 1.060 121.307 120.200 0.077 0.000 2.058 59 E HA -0.241 4.110 4.350 0.000 0.000 0.194 59 E C 2.049 178.693 176.600 0.075 0.000 0.997 59 E CA 1.704 58.141 56.400 0.062 0.000 0.801 59 E CB -0.042 29.685 29.700 0.046 0.000 0.746 59 E HN 0.288 nan 8.360 nan 0.000 0.450 60 K N -0.207 120.241 120.400 0.080 0.000 2.057 60 K HA -0.096 4.225 4.320 0.000 0.000 0.207 60 K C 2.369 179.048 176.600 0.133 0.000 1.049 60 K CA 1.459 57.799 56.287 0.089 0.000 0.931 60 K CB -0.265 32.277 32.500 0.069 0.000 0.714 60 K HN 0.188 nan 8.250 nan 0.000 0.440 61 L N 0.900 122.205 121.223 0.137 0.000 2.093 61 L HA -0.175 4.165 4.340 0.000 0.000 0.208 61 L C 2.627 179.619 176.870 0.204 0.000 1.085 61 L CA 1.174 56.134 54.840 0.200 0.000 0.755 61 L CB -0.318 41.838 42.059 0.162 0.000 0.904 61 L HN 0.286 nan 8.230 nan 0.000 0.435 62 E N 0.513 120.790 120.200 0.128 0.000 2.077 62 E HA -0.253 4.097 4.350 0.000 0.000 0.193 62 E C 2.158 178.802 176.600 0.073 0.000 0.989 62 E CA 1.252 57.702 56.400 0.084 0.000 0.800 62 E CB 0.134 29.870 29.700 0.059 0.000 0.746 62 E HN 0.341 nan 8.360 nan 0.000 0.452 63 K N -0.290 120.166 120.400 0.094 0.000 2.097 63 K HA -0.146 4.175 4.320 0.000 0.000 0.205 63 K C 2.061 178.726 176.600 0.109 0.000 1.050 63 K CA 1.169 57.506 56.287 0.083 0.000 0.938 63 K CB -0.265 32.286 32.500 0.086 0.000 0.718 63 K HN 0.181 nan 8.250 nan 0.000 0.442 64 F N 2.130 122.093 119.950 0.022 0.000 2.113 64 F HA -0.128 4.400 4.527 0.000 0.000 0.297 64 F C 2.030 177.841 175.800 0.019 0.000 1.103 64 F CA 1.360 59.373 58.000 0.021 0.000 1.248 64 F CB -0.108 38.907 39.000 0.025 0.000 0.999 64 F HN -0.163 nan 8.300 nan 0.000 0.475 65 R N 0.453 120.832 120.500 -0.202 0.000 2.096 65 R HA -0.099 4.241 4.340 0.000 0.000 0.235 65 R C 2.053 178.224 176.300 -0.215 0.000 1.127 65 R CA 1.556 57.478 56.100 -0.296 0.000 0.968 65 R CB -0.362 29.894 30.300 -0.074 0.000 0.861 65 R HN 0.292 nan 8.270 nan 0.000 0.440 66 K N -0.453 119.880 120.400 -0.112 0.000 2.504 66 K HA 0.021 4.342 4.320 0.000 0.000 0.195 66 K C 1.018 177.562 176.600 -0.093 0.000 1.036 66 K CA 0.678 56.919 56.287 -0.077 0.000 0.984 66 K CB 0.335 32.816 32.500 -0.032 0.000 0.788 66 K HN 0.429 nan 8.250 nan 0.000 0.488 67 G N 1.767 110.481 108.800 -0.143 0.000 2.179 67 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 67 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 67 G C 0.507 175.386 174.900 -0.036 0.000 0.977 67 G CA 0.516 45.544 45.100 -0.119 0.000 0.641 67 G HN 0.482 nan 8.290 nan 0.000 0.533 68 E N 0.096 120.288 120.200 -0.013 0.000 2.409 68 E HA 0.384 4.735 4.350 0.000 0.000 0.198 68 E C 1.112 177.738 176.600 0.043 0.000 1.024 68 E CA 0.825 57.234 56.400 0.015 0.000 0.861 68 E CB 0.091 29.802 29.700 0.017 0.000 0.788 68 E HN 1.229 nan 8.360 nan 0.000 0.521 69 A N 0.250 123.116 122.820 0.077 0.000 2.586 69 A HA 0.292 4.612 4.320 0.000 0.000 0.291 69 A C -0.822 176.885 177.584 0.206 0.000 1.062 69 A CA -0.928 51.175 52.037 0.111 0.000 0.666 69 A CB 1.206 20.265 19.000 0.098 0.000 1.281 69 A HN -0.130 nan 8.150 nan 0.000 0.421 70 Q N -0.324 119.578 119.800 0.170 0.000 2.226 70 Q HA 0.701 5.041 4.340 0.000 0.000 0.171 70 Q C -0.444 175.626 176.000 0.116 0.000 1.077 70 Q CA -0.196 55.727 55.803 0.198 0.000 1.135 70 Q CB 1.064 29.861 28.738 0.099 0.000 1.413 70 Q HN 0.938 nan 8.270 nan 0.000 0.589 71 I N -0.193 120.347 120.570 -0.050 0.000 2.763 71 I HA 0.031 4.201 4.170 0.000 0.000 0.292 71 I C -1.771 174.244 176.117 -0.170 0.000 1.610 71 I CA -0.376 60.829 61.300 -0.159 0.000 1.002 71 I CB 2.306 40.064 38.000 -0.403 0.000 1.416 71 I HN 0.439 nan 8.210 nan 0.000 0.479 72 D N 6.879 127.214 120.400 -0.109 0.000 2.522 72 D HA 0.128 4.768 4.640 0.000 0.000 0.218 72 D C 0.958 177.195 176.300 -0.105 0.000 1.149 72 D CA -0.201 53.748 54.000 -0.084 0.000 0.981 72 D CB 0.688 41.462 40.800 -0.043 0.000 1.041 72 D HN 0.536 nan 8.370 nan 0.000 0.518 73 I N 3.712 124.187 120.570 -0.158 0.000 2.185 73 I HA -0.255 3.915 4.170 0.000 0.000 0.246 73 I C 2.245 178.318 176.117 -0.074 0.000 1.088 73 I CA 1.547 62.754 61.300 -0.155 0.000 1.347 73 I CB -0.104 37.786 38.000 -0.184 0.000 1.041 73 I HN 0.361 nan 8.210 nan 0.000 0.415 74 R N 0.222 120.691 120.500 -0.052 0.000 2.062 74 R HA -0.139 4.201 4.340 0.000 0.000 0.231 74 R C 2.318 178.610 176.300 -0.013 0.000 1.136 74 R CA 1.625 57.710 56.100 -0.025 0.000 0.948 74 R CB -0.545 29.742 30.300 -0.022 0.000 0.845 74 R HN 0.423 nan 8.270 nan 0.000 0.430 75 A N 0.282 123.092 122.820 -0.016 0.000 1.883 75 A HA -0.130 4.190 4.320 0.000 0.000 0.217 75 A C 2.289 179.883 177.584 0.016 0.000 1.186 75 A CA 1.834 53.869 52.037 -0.002 0.000 0.624 75 A CB -0.677 18.320 19.000 -0.006 0.000 0.822 75 A HN 0.252 nan 8.150 nan 0.000 0.444 76 V N 0.118 120.036 119.914 0.006 0.000 2.343 76 V HA -0.237 3.883 4.120 0.000 0.000 0.247 76 V C 2.513 178.636 176.094 0.050 0.000 1.051 76 V CA 1.910 64.227 62.300 0.028 0.000 1.036 76 V CB -0.744 31.077 31.823 -0.003 0.000 0.654 76 V HN 0.562 nan 8.190 nan 0.000 0.451 77 L N -0.822 120.419 121.223 0.030 0.000 2.156 77 L HA -0.073 4.268 4.340 0.000 0.000 0.208 77 L C 2.740 179.647 176.870 0.062 0.000 1.095 77 L CA 1.218 56.086 54.840 0.047 0.000 0.770 77 L CB -0.563 41.513 42.059 0.028 0.000 0.914 77 L HN 0.228 nan 8.230 nan 0.000 0.439 78 R N 0.088 120.618 120.500 0.050 0.000 2.075 78 R HA -0.139 4.201 4.340 0.000 0.000 0.232 78 R C 1.902 178.256 176.300 0.089 0.000 1.126 78 R CA 1.422 57.556 56.100 0.056 0.000 0.963 78 R CB -0.216 30.099 30.300 0.024 0.000 0.858 78 R HN 0.321 nan 8.270 nan 0.000 0.435 79 D N 0.748 121.204 120.400 0.094 0.000 2.084 79 D HA -0.161 4.479 4.640 0.000 0.000 0.194 79 D C 1.850 178.293 176.300 0.238 0.000 0.990 79 D CA 0.892 54.987 54.000 0.157 0.000 0.826 79 D CB -0.307 40.605 40.800 0.188 0.000 0.971 79 D HN 0.020 nan 8.370 nan 0.000 0.453 80 L N 0.860 122.197 121.223 0.190 0.000 1.989 80 L HA -0.193 4.147 4.340 0.000 0.000 0.211 80 L C 2.350 179.309 176.870 0.147 0.000 1.071 80 L CA 1.904 56.851 54.840 0.178 0.000 0.749 80 L CB -1.123 41.012 42.059 0.127 0.000 0.890 80 L HN -0.045 nan 8.230 nan 0.000 0.431 81 S N -1.238 114.536 115.700 0.123 0.000 2.359 81 S HA -0.302 4.168 4.470 0.000 0.000 0.223 81 S C 2.074 176.744 174.600 0.117 0.000 1.039 81 S CA 1.762 60.024 58.200 0.102 0.000 1.042 81 S CB -0.821 62.440 63.200 0.102 0.000 0.915 81 S HN 0.534 nan 8.310 nan 0.000 0.439 82 F N 1.635 121.582 119.950 -0.005 0.000 2.046 82 F HA -0.148 4.379 4.527 0.000 0.000 0.297 82 F C 2.160 177.941 175.800 -0.032 0.000 1.123 82 F CA 2.547 60.526 58.000 -0.036 0.000 1.199 82 F CB -0.937 37.971 39.000 -0.154 0.000 0.972 82 F HN 0.403 nan 8.300 nan 0.000 0.474 83 H N -0.878 118.318 119.070 0.209 0.000 2.357 83 H HA -0.128 4.428 4.556 0.000 0.000 0.301 83 H C 1.976 177.263 175.328 -0.068 0.000 1.082 83 H CA 1.390 57.493 56.048 0.092 0.000 1.342 83 H CB -0.342 29.576 29.762 0.260 0.000 1.389 83 H HN 0.324 nan 8.280 nan 0.000 0.511 84 L N 1.037 122.277 121.223 0.028 0.000 2.017 84 L HA -0.183 4.157 4.340 0.000 0.000 0.208 84 L C 1.432 178.203 176.870 -0.165 0.000 1.073 84 L CA 1.821 56.587 54.840 -0.123 0.000 0.745 84 L CB -0.576 41.409 42.059 -0.124 0.000 0.894 84 L HN 0.191 nan 8.230 nan 0.000 0.432 85 N N -0.803 117.788 118.700 -0.182 0.000 2.188 85 N HA -0.116 4.624 4.740 0.000 0.000 0.184 85 N C 1.785 177.016 175.510 -0.465 0.000 1.018 85 N CA 1.082 53.978 53.050 -0.257 0.000 0.858 85 N CB -0.463 37.966 38.487 -0.098 0.000 0.989 85 N HN 0.520 nan 8.380 nan 0.000 0.426 86 G N -0.009 108.376 108.800 -0.693 0.000 2.440 86 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 86 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 86 G C 1.351 175.940 174.900 -0.518 0.000 1.154 86 G CA 1.256 45.552 45.100 -1.340 0.000 0.767 86 G HN 0.397 nan 8.290 nan 0.000 0.552 87 H N 0.788 119.678 119.070 -0.300 0.000 2.299 87 H HA 0.085 4.641 4.556 0.000 0.000 0.302 87 H C 2.497 177.744 175.328 -0.135 0.000 1.078 87 H CA 1.531 57.538 56.048 -0.067 0.000 1.323 87 H CB -0.322 29.470 29.762 0.049 0.000 1.381 87 H HN 0.324 nan 8.280 nan 0.000 0.498 88 I N 0.007 120.357 120.570 -0.366 0.000 2.179 88 I HA -0.272 3.898 4.170 0.000 0.000 0.242 88 I C 2.376 178.237 176.117 -0.428 0.000 1.088 88 I CA 1.213 62.270 61.300 -0.405 0.000 1.357 88 I CB -0.306 37.502 38.000 -0.321 0.000 1.051 88 I HN 0.255 nan 8.210 nan 0.000 0.409 89 L N -0.336 120.541 121.223 -0.577 0.000 2.046 89 L HA -0.247 4.093 4.340 0.000 0.000 0.208 89 L C 2.583 179.059 176.870 -0.657 0.000 1.077 89 L CA 1.555 55.888 54.840 -0.845 0.000 0.747 89 L CB -0.930 40.148 42.059 -1.635 0.000 0.896 89 L HN 0.301 nan 8.230 nan 0.000 0.432 90 H N -1.146 117.584 119.070 -0.567 0.000 2.423 90 H HA -0.076 4.480 4.556 0.000 0.000 0.297 90 H C 2.542 177.531 175.328 -0.564 0.000 1.075 90 H CA 1.364 57.025 56.048 -0.645 0.000 1.342 90 H CB 0.071 29.223 29.762 -1.016 0.000 1.395 90 H HN 0.170 nan 8.280 nan 0.000 0.530 91 S N -0.276 115.315 115.700 -0.181 0.000 2.402 91 S HA -0.080 4.390 4.470 0.000 0.000 0.229 91 S C 2.070 176.689 174.600 0.032 0.000 1.021 91 S CA 1.003 59.252 58.200 0.082 0.000 0.974 91 S CB -0.035 63.134 63.200 -0.052 0.000 0.800 91 S HN 0.333 nan 8.310 nan 0.000 0.484 92 I N -0.041 120.481 120.570 -0.080 0.000 2.584 92 I HA -0.046 4.124 4.170 0.000 0.000 0.255 92 I C 2.001 178.146 176.117 0.048 0.000 1.145 92 I CA 0.573 61.858 61.300 -0.026 0.000 1.462 92 I CB -0.205 37.745 38.000 -0.083 0.000 1.102 92 I HN 0.204 nan 8.210 nan 0.000 0.433 93 F N 1.352 121.172 119.950 -0.216 0.000 2.126 93 F HA -0.227 4.300 4.527 0.000 0.000 0.299 93 F C 1.992 177.789 175.800 -0.005 0.000 1.096 93 F CA 1.496 59.392 58.000 -0.172 0.000 1.255 93 F CB -0.584 38.160 39.000 -0.426 0.000 0.997 93 F HN 0.035 nan 8.300 nan 0.000 0.479 94 W N 1.444 122.794 121.300 0.085 0.000 2.380 94 W HA -0.113 4.547 4.660 0.000 0.000 0.317 94 W C -0.159 176.342 176.519 -0.030 0.000 1.196 94 W CA 0.779 58.098 57.345 -0.044 0.000 1.307 94 W CB -2.221 27.216 29.460 -0.038 0.000 1.157 94 W HN -0.000 nan 8.180 nan 0.000 0.483 95 P HA -0.106 nan 4.420 nan 0.000 0.230 95 P C -0.117 177.233 177.300 0.085 0.000 1.158 95 P CA 1.107 64.281 63.100 0.123 0.000 0.769 95 P CB -0.258 31.493 31.700 0.085 0.000 0.807 99 P HA 0.216 nan 4.420 nan 0.000 0.263 99 P C -2.451 174.805 177.300 -0.073 0.000 1.175 99 P CA 0.065 63.061 63.100 -0.173 0.000 0.761 99 P CB -0.284 31.346 31.700 -0.116 0.000 0.794 100 P HA -0.058 nan 4.420 nan 0.000 0.261 100 P C 1.077 178.389 177.300 0.021 0.000 1.165 100 P CA 1.817 64.941 63.100 0.039 0.000 0.759 100 P CB 0.028 31.844 31.700 0.193 0.000 0.772 101 G N 3.158 111.962 108.800 0.006 0.000 2.792 101 G HA2 -0.238 3.722 3.960 0.000 0.000 0.201 101 G HA3 -0.238 3.722 3.960 0.000 0.000 0.201 101 G C 1.165 176.063 174.900 -0.003 0.000 1.322 101 G CA 0.329 45.433 45.100 0.007 0.000 0.910 101 G HN 0.569 nan 8.290 nan 0.000 0.535 102 K N 1.593 121.986 120.400 -0.010 0.000 2.137 102 K HA 0.320 4.640 4.320 0.000 0.000 0.202 102 K C 1.384 177.973 176.600 -0.018 0.000 1.052 102 K CA 1.146 57.428 56.287 -0.008 0.000 0.961 102 K CB -0.157 32.340 32.500 -0.005 0.000 0.741 102 K HN 0.576 nan 8.250 nan 0.000 0.452 103 G N -0.149 108.621 108.800 -0.051 0.000 2.412 103 G HA2 0.527 4.487 3.960 0.000 0.000 0.318 103 G HA3 0.527 4.487 3.960 0.000 0.000 0.318 103 G C -0.306 174.546 174.900 -0.081 0.000 1.146 103 G CA -0.025 45.018 45.100 -0.095 0.000 0.882 103 G HN 0.500 nan 8.290 nan 0.000 0.501 104 G N -1.006 107.749 108.800 -0.076 0.000 2.483 104 G HA2 0.563 4.523 3.960 0.000 0.000 0.521 104 G HA3 0.563 4.523 3.960 0.000 0.000 0.521 104 G C 0.571 175.531 174.900 0.100 0.000 1.278 104 G CA 0.444 45.531 45.100 -0.023 0.000 0.965 104 G HN 2.818 nan 8.290 nan 0.000 0.504 105 G N -1.001 107.824 108.800 0.043 0.000 2.804 105 G HA2 0.129 4.089 3.960 0.000 0.000 0.230 105 G HA3 0.129 4.089 3.960 0.000 0.000 0.230 105 G C 0.010 174.781 174.900 -0.215 0.000 1.386 105 G CA 0.700 45.769 45.100 -0.052 0.000 0.875 105 G HN 1.195 nan 8.290 nan 0.000 0.557 106 K N 1.358 121.461 120.400 -0.495 0.000 2.087 106 K HA 0.519 4.840 4.320 0.000 0.000 0.255 106 K C -1.719 174.187 176.600 -1.156 0.000 0.988 106 K CA -1.092 54.558 56.287 -1.061 0.000 0.915 106 K CB 1.226 33.205 32.500 -0.868 0.000 1.043 106 K HN 0.490 nan 8.250 nan 0.000 0.457 107 P HA 0.181 nan 4.420 nan 0.000 0.274 107 P C -0.492 176.436 177.300 -0.620 0.000 1.256 107 P CA -0.355 61.980 63.100 -1.276 0.000 0.795 107 P CB 1.060 31.829 31.700 -1.553 0.000 1.038 108 G N -2.112 106.470 108.800 -0.363 0.000 2.921 108 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 108 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 108 G C -0.061 174.759 174.900 -0.133 0.000 1.370 108 G CA -0.154 44.814 45.100 -0.219 0.000 0.847 108 G HN 0.765 nan 8.290 nan 0.000 0.532 109 G N -0.063 108.682 108.800 -0.092 0.000 2.581 109 G HA2 -0.258 3.702 3.960 0.000 0.000 0.291 109 G HA3 -0.258 3.702 3.960 0.000 0.000 0.291 109 G C 1.151 176.022 174.900 -0.047 0.000 1.277 109 G CA 0.764 45.831 45.100 -0.055 0.000 0.959 109 G HN 0.788 nan 8.290 nan 0.000 0.554 110 K N -0.748 119.640 120.400 -0.021 0.000 2.103 110 K HA -0.056 4.264 4.320 0.000 0.000 0.207 110 K C 2.555 179.160 176.600 0.008 0.000 1.048 110 K CA 1.652 57.938 56.287 -0.003 0.000 0.930 110 K CB -0.525 31.981 32.500 0.010 0.000 0.716 110 K HN 0.468 nan 8.250 nan 0.000 0.444 111 I N 1.270 121.844 120.570 0.005 0.000 2.286 111 I HA -0.194 3.976 4.170 0.000 0.000 0.248 111 I C 1.990 178.058 176.117 -0.081 0.000 1.115 111 I CA 1.204 62.510 61.300 0.011 0.000 1.392 111 I CB -0.477 37.563 38.000 0.066 0.000 1.065 111 I HN 0.106 nan 8.210 nan 0.000 0.418 112 A N -0.184 122.551 122.820 -0.142 0.000 1.902 112 A HA -0.204 4.116 4.320 0.000 0.000 0.217 112 A C 2.007 179.527 177.584 -0.106 0.000 1.181 112 A CA 2.024 53.942 52.037 -0.198 0.000 0.623 112 A CB -0.878 17.991 19.000 -0.218 0.000 0.818 112 A HN 0.453 nan 8.150 nan 0.000 0.443 113 D N 0.201 120.562 120.400 -0.065 0.000 2.078 113 D HA -0.125 4.515 4.640 0.000 0.000 0.193 113 D C 1.977 178.264 176.300 -0.020 0.000 0.990 113 D CA 1.167 55.141 54.000 -0.044 0.000 0.827 113 D CB -0.487 40.292 40.800 -0.035 0.000 0.975 113 D HN 0.388 nan 8.370 nan 0.000 0.451 114 L N 0.521 121.765 121.223 0.034 0.000 2.079 114 L HA -0.151 4.190 4.340 0.000 0.000 0.210 114 L C 2.539 179.547 176.870 0.230 0.000 1.081 114 L CA 0.668 55.583 54.840 0.125 0.000 0.752 114 L CB -0.313 41.927 42.059 0.301 0.000 0.896 114 L HN 0.084 nan 8.230 nan 0.000 0.433 115 I N -0.018 120.642 120.570 0.151 0.000 2.286 115 I HA -0.291 3.879 4.170 0.000 0.000 0.248 115 I C 2.146 178.416 176.117 0.255 0.000 1.115 115 I CA 1.106 62.513 61.300 0.179 0.000 1.392 115 I CB -0.294 37.580 38.000 -0.209 0.000 1.065 115 I HN 0.386 nan 8.210 nan 0.000 0.418 116 N N 0.804 119.561 118.700 0.096 0.000 2.216 116 N HA -0.183 4.558 4.740 0.000 0.000 0.183 116 N C 1.747 177.278 175.510 0.034 0.000 1.017 116 N CA 1.000 54.093 53.050 0.071 0.000 0.861 116 N CB -0.245 38.243 38.487 0.003 0.000 0.986 116 N HN 0.373 nan 8.380 nan 0.000 0.428 117 K N -0.082 120.283 120.400 -0.057 0.000 2.057 117 K HA -0.044 4.277 4.320 0.000 0.000 0.206 117 K C 1.125 177.521 176.600 -0.339 0.000 1.050 117 K CA 1.128 57.255 56.287 -0.265 0.000 0.935 117 K CB -0.046 32.157 32.500 -0.494 0.000 0.715 117 K HN -0.004 nan 8.250 nan 0.000 0.439 118 F N -0.940 119.041 119.950 0.052 0.000 2.619 118 F HA 0.155 4.682 4.527 0.000 0.000 0.293 118 F C 1.027 176.611 175.800 -0.360 0.000 1.119 118 F CA 0.267 58.173 58.000 -0.156 0.000 1.445 118 F CB 0.343 39.208 39.000 -0.225 0.000 1.119 118 F HN -0.058 nan 8.300 nan 0.000 0.573 119 F N -1.254 118.840 119.950 0.241 0.000 2.706 119 F HA 0.446 4.973 4.527 0.000 0.000 0.313 119 F C 1.878 177.753 175.800 0.124 0.000 1.096 119 F CA 0.256 58.381 58.000 0.209 0.000 1.219 119 F CB 0.167 39.350 39.000 0.306 0.000 1.051 119 F HN 0.022 nan 8.300 nan 0.000 0.568 120 G N 0.795 109.720 108.800 0.208 0.000 2.458 120 G HA2 -0.277 3.683 3.960 0.000 0.000 0.237 120 G HA3 -0.277 3.683 3.960 0.000 0.000 0.237 120 G C 0.340 175.310 174.900 0.117 0.000 1.113 120 G CA 0.425 45.597 45.100 0.119 0.000 0.655 120 G HN 0.889 nan 8.290 nan 0.000 0.513 121 S N -1.788 114.014 115.700 0.170 0.000 2.597 121 S HA 0.543 5.013 4.470 0.000 0.000 0.274 121 S C 0.168 174.866 174.600 0.162 0.000 1.132 121 S CA 0.413 58.690 58.200 0.129 0.000 0.835 121 S CB 0.709 63.958 63.200 0.081 0.000 1.092 121 S HN 1.384 nan 8.310 nan 0.000 0.457 122 F N 2.080 122.014 119.950 -0.026 0.000 2.202 122 F HA 0.008 4.535 4.527 0.000 0.000 0.301 122 F C 1.837 177.635 175.800 -0.003 0.000 1.082 122 F CA 2.237 60.205 58.000 -0.054 0.000 1.313 122 F CB -0.503 38.376 39.000 -0.202 0.000 1.024 122 F HN 0.796 nan 8.300 nan 0.000 0.495 123 E N 0.462 120.586 120.200 -0.127 0.000 2.023 123 E HA -0.240 4.110 4.350 0.000 0.000 0.196 123 E C 2.083 178.563 176.600 -0.200 0.000 1.003 123 E CA 1.661 57.926 56.400 -0.224 0.000 0.809 123 E CB -0.441 29.217 29.700 -0.070 0.000 0.755 123 E HN 0.156 nan 8.360 nan 0.000 0.449 124 K N 0.561 120.936 120.400 -0.040 0.000 2.063 124 K HA -0.147 4.173 4.320 0.000 0.000 0.208 124 K C 1.872 178.492 176.600 0.034 0.000 1.048 124 K CA 1.235 57.544 56.287 0.035 0.000 0.928 124 K CB -0.664 31.919 32.500 0.137 0.000 0.713 124 K HN 0.211 nan 8.250 nan 0.000 0.442 125 F N 1.335 121.208 119.950 -0.127 0.000 2.102 125 F HA -0.133 4.394 4.527 0.000 0.000 0.298 125 F C 2.026 177.646 175.800 -0.300 0.000 1.105 125 F CA 2.069 59.868 58.000 -0.335 0.000 1.239 125 F CB -0.366 38.304 39.000 -0.550 0.000 0.991 125 F HN 0.051 nan 8.300 nan 0.000 0.474 126 K N 0.325 120.295 120.400 -0.717 0.000 2.152 126 K HA -0.257 4.064 4.320 0.000 0.000 0.206 126 K C 2.261 178.637 176.600 -0.373 0.000 1.048 126 K CA 1.783 57.549 56.287 -0.869 0.000 0.933 126 K CB -0.358 31.350 32.500 -1.319 0.000 0.721 126 K HN 0.547 nan 8.250 nan 0.000 0.447 127 E N 0.465 120.502 120.200 -0.271 0.000 2.072 127 E HA -0.214 4.137 4.350 0.000 0.000 0.190 127 E C 1.875 178.443 176.600 -0.053 0.000 0.982 127 E CA 1.011 57.347 56.400 -0.108 0.000 0.803 127 E CB 0.078 29.732 29.700 -0.076 0.000 0.755 127 E HN 0.369 nan 8.360 nan 0.000 0.453 128 E N -0.300 119.861 120.200 -0.065 0.000 2.031 128 E HA -0.203 4.147 4.350 0.000 0.000 0.193 128 E C 1.931 178.514 176.600 -0.029 0.000 0.994 128 E CA 1.120 57.519 56.400 -0.000 0.000 0.800 128 E CB -0.251 29.524 29.700 0.126 0.000 0.752 128 E HN 0.249 nan 8.360 nan 0.000 0.447 129 F N 0.997 120.763 119.950 -0.306 0.000 2.126 129 F HA -0.210 4.317 4.527 0.000 0.000 0.299 129 F C 2.452 178.222 175.800 -0.049 0.000 1.096 129 F CA 1.714 59.586 58.000 -0.213 0.000 1.255 129 F CB -0.258 38.519 39.000 -0.372 0.000 0.997 129 F HN -0.007 nan 8.300 nan 0.000 0.479 130 S N -0.150 115.720 115.700 0.283 0.000 2.356 130 S HA -0.218 4.252 4.470 0.000 0.000 0.223 130 S C 1.915 176.527 174.600 0.020 0.000 1.032 130 S CA 1.221 59.558 58.200 0.227 0.000 1.005 130 S CB -0.384 62.980 63.200 0.275 0.000 0.867 130 S HN 0.408 nan 8.310 nan 0.000 0.449 131 Q N 0.961 120.758 119.800 -0.005 0.000 2.084 131 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 131 Q C 2.511 178.458 176.000 -0.088 0.000 0.978 131 Q CA 1.436 57.215 55.803 -0.040 0.000 0.844 131 Q CB -0.794 27.929 28.738 -0.025 0.000 0.898 131 Q HN 0.555 nan 8.270 nan 0.000 0.426 132 A N 1.050 123.793 122.820 -0.128 0.000 1.883 132 A HA -0.169 4.151 4.320 0.000 0.000 0.217 132 A C 2.322 179.769 177.584 -0.228 0.000 1.186 132 A CA 2.275 54.202 52.037 -0.184 0.000 0.624 132 A CB -0.776 18.069 19.000 -0.259 0.000 0.822 132 A HN 0.386 nan 8.150 nan 0.000 0.444 133 A N -0.239 122.404 122.820 -0.296 0.000 1.855 133 A HA -0.134 4.186 4.320 0.000 0.000 0.215 133 A C 2.039 179.503 177.584 -0.199 0.000 1.191 133 A CA 1.719 53.579 52.037 -0.295 0.000 0.613 133 A CB -0.464 18.315 19.000 -0.368 0.000 0.829 133 A HN 0.529 nan 8.150 nan 0.000 0.442 134 K N 0.014 120.322 120.400 -0.153 0.000 2.442 134 K HA -0.023 4.297 4.320 0.000 0.000 0.198 134 K C 0.250 176.788 176.600 -0.103 0.000 1.042 134 K CA 0.882 57.097 56.287 -0.121 0.000 0.958 134 K CB -0.040 32.411 32.500 -0.082 0.000 0.766 134 K HN 0.383 nan 8.250 nan 0.000 0.474 135 N N 0.489 119.124 118.700 -0.108 0.000 2.235 135 N HA 0.049 4.789 4.740 0.000 0.000 0.231 135 N C -0.679 174.769 175.510 -0.103 0.000 1.177 135 N CA -0.003 52.992 53.050 -0.092 0.000 0.874 135 N CB 1.008 39.450 38.487 -0.075 0.000 1.097 135 N HN -0.139 nan 8.380 nan 0.000 0.518 136 V N 1.645 121.484 119.914 -0.125 0.000 2.585 136 V HA -0.025 4.096 4.120 0.000 0.000 0.296 136 V C 0.870 176.887 176.094 -0.128 0.000 1.035 136 V CA -0.098 62.122 62.300 -0.134 0.000 1.084 136 V CB 0.984 32.712 31.823 -0.158 0.000 0.953 136 V HN 0.205 nan 8.190 nan 0.000 0.483 137 E N 4.133 124.257 120.200 -0.125 0.000 2.105 137 E HA 0.481 4.831 4.350 0.000 0.000 0.285 137 E C 0.792 177.295 176.600 -0.161 0.000 1.055 137 E CA 0.679 57.007 56.400 -0.121 0.000 0.843 137 E CB 0.267 29.906 29.700 -0.100 0.000 1.067 137 E HN 0.931 nan 8.360 nan 0.000 0.398 138 G N 2.739 111.437 108.800 -0.171 0.000 2.554 138 G HA2 -0.279 3.682 3.960 0.000 0.000 0.253 138 G HA3 -0.279 3.682 3.960 0.000 0.000 0.253 138 G C -0.174 174.520 174.900 -0.344 0.000 1.172 138 G CA -0.155 44.803 45.100 -0.236 0.000 0.950 138 G HN 1.107 nan 8.290 nan 0.000 0.557 139 V N -1.177 118.411 119.914 -0.544 0.000 2.881 139 V HA 1.042 5.162 4.120 0.000 0.000 0.316 139 V C 0.841 176.474 176.094 -0.769 0.000 1.070 139 V CA 0.638 62.403 62.300 -0.893 0.000 0.976 139 V CB 0.921 31.674 31.823 -1.782 0.000 1.038 139 V HN 2.860 nan 8.190 nan 0.000 0.446 140 G N 0.893 109.291 108.800 -0.670 0.000 2.398 140 G HA2 0.404 4.364 3.960 0.000 0.000 0.251 140 G HA3 0.404 4.364 3.960 0.000 0.000 0.251 140 G C -2.357 172.485 174.900 -0.096 0.000 1.277 140 G CA -0.252 44.778 45.100 -0.118 0.000 0.927 140 G HN 1.006 nan 8.290 nan 0.000 0.477 141 W N -0.680 120.561 121.300 -0.098 0.000 3.047 141 W HA 0.819 5.479 4.660 0.000 0.000 0.341 141 W C -0.057 176.312 176.519 -0.250 0.000 1.225 141 W CA -0.445 56.801 57.345 -0.165 0.000 1.150 141 W CB 1.772 31.148 29.460 -0.140 0.000 1.470 141 W HN 1.164 nan 8.180 nan 0.000 0.578 142 A N 2.288 125.054 122.820 -0.090 0.000 2.318 142 A HA 0.907 5.227 4.320 0.000 0.000 0.317 142 A C -0.954 176.472 177.584 -0.262 0.000 1.159 142 A CA -0.769 51.018 52.037 -0.416 0.000 0.799 142 A CB 0.461 18.890 19.000 -0.952 0.000 1.194 142 A HN 0.727 nan 8.150 nan 0.000 0.479 143 I N 0.022 120.533 120.570 -0.097 0.000 2.828 143 I HA 0.789 4.959 4.170 0.000 0.000 0.302 143 I C -1.439 174.887 176.117 0.347 0.000 1.101 143 I CA -1.237 60.176 61.300 0.189 0.000 1.031 143 I CB 2.020 40.089 38.000 0.115 0.000 1.231 143 I HN 0.474 nan 8.210 nan 0.000 0.427 144 L N 6.648 128.176 121.223 0.508 0.000 2.287 144 L HA 0.766 5.106 4.340 0.000 0.000 0.287 144 L C -0.500 176.561 176.870 0.319 0.000 1.022 144 L CA -0.399 54.741 54.840 0.500 0.000 0.814 144 L CB 1.414 43.829 42.059 0.594 0.000 1.217 144 L HN 0.650 nan 8.230 nan 0.000 0.420 145 V N 2.727 122.801 119.914 0.267 0.000 3.074 145 V HA 0.577 4.697 4.120 0.000 0.000 0.314 145 V C -1.293 174.925 176.094 0.206 0.000 1.117 145 V CA -0.960 61.460 62.300 0.199 0.000 1.014 145 V CB 1.611 33.511 31.823 0.128 0.000 1.057 145 V HN 0.734 nan 8.190 nan 0.000 0.438 146 Y N 1.571 121.915 120.300 0.072 0.000 2.341 146 Y HA 0.567 5.117 4.550 0.000 0.000 0.340 146 Y C 0.258 176.166 175.900 0.014 0.000 0.997 146 Y CA -0.395 57.731 58.100 0.043 0.000 1.149 146 Y CB 1.266 39.757 38.460 0.051 0.000 1.171 146 Y HN 0.907 nan 8.280 nan 0.000 0.494 147 E N 9.440 129.337 120.200 -0.505 0.000 2.001 147 E HA 0.169 4.519 4.350 0.000 0.000 0.279 147 E C -2.042 174.197 176.600 -0.601 0.000 1.045 147 E CA -2.370 53.797 56.400 -0.388 0.000 0.833 147 E CB 1.280 30.804 29.700 -0.294 0.000 1.077 147 E HN 0.530 nan 8.360 nan 0.000 0.397 148 P HA -0.157 nan 4.420 nan 0.000 0.222 148 P C 1.415 178.676 177.300 -0.065 0.000 1.147 148 P CA 0.410 63.462 63.100 -0.080 0.000 0.790 148 P CB 0.489 32.255 31.700 0.111 0.000 0.780 149 L N 0.456 121.626 121.223 -0.089 0.000 2.005 149 L HA -0.019 4.321 4.340 0.000 0.000 0.207 149 L C 1.876 178.711 176.870 -0.059 0.000 1.072 149 L CA 2.044 56.853 54.840 -0.052 0.000 0.744 149 L CB -0.977 41.054 42.059 -0.047 0.000 0.895 149 L HN -0.203 nan 8.230 nan 0.000 0.433 150 E N -0.004 120.131 120.200 -0.108 0.000 2.501 150 E HA 0.090 4.440 4.350 0.000 0.000 0.200 150 E C -0.489 176.042 176.600 -0.114 0.000 1.016 150 E CA -0.025 56.325 56.400 -0.083 0.000 0.921 150 E CB 0.207 29.861 29.700 -0.076 0.000 1.034 150 E HN 0.431 nan 8.360 nan 0.000 0.468 151 E N 1.412 121.481 120.200 -0.219 0.000 2.273 151 E HA -0.252 4.098 4.350 0.000 0.000 0.177 151 E C -0.061 176.355 176.600 -0.307 0.000 1.511 151 E CA 0.683 56.902 56.400 -0.302 0.000 0.675 151 E CB -1.351 28.410 29.700 0.103 0.000 1.094 151 E HN 0.418 nan 8.360 nan 0.000 0.348 152 Q N -0.540 118.870 119.800 -0.650 0.000 2.626 152 Q HA 0.703 5.044 4.340 0.000 0.000 0.300 152 Q C -0.880 174.668 176.000 -0.753 0.000 0.988 152 Q CA -1.216 54.023 55.803 -0.941 0.000 0.761 152 Q CB 1.368 29.434 28.738 -1.120 0.000 1.494 152 Q HN 0.180 nan 8.270 nan 0.000 0.439 153 L N 1.501 122.227 121.223 -0.827 0.000 2.307 153 L HA 0.601 4.942 4.340 0.000 0.000 0.282 153 L C -0.677 176.156 176.870 -0.063 0.000 1.051 153 L CA -0.700 54.064 54.840 -0.125 0.000 0.804 153 L CB 0.995 43.247 42.059 0.322 0.000 1.197 153 L HN 0.499 nan 8.230 nan 0.000 0.431 154 L N 3.883 125.184 121.223 0.131 0.000 2.409 154 L HA 0.578 4.918 4.340 0.000 0.000 0.262 154 L C -0.753 176.317 176.870 0.334 0.000 0.992 154 L CA -0.578 54.369 54.840 0.178 0.000 0.817 154 L CB 2.990 45.064 42.059 0.024 0.000 1.350 154 L HN 0.467 nan 8.230 nan 0.000 0.411 155 I N 2.751 123.538 120.570 0.362 0.000 2.377 155 I HA 0.492 4.662 4.170 0.000 0.000 0.293 155 I C -0.695 175.495 176.117 0.122 0.000 0.987 155 I CA -0.368 61.109 61.300 0.295 0.000 1.185 155 I CB 1.643 39.827 38.000 0.306 0.000 1.341 155 I HN 0.321 nan 8.210 nan 0.000 0.455 156 L N 5.564 126.818 121.223 0.052 0.000 2.350 156 L HA 0.503 4.843 4.340 0.000 0.000 0.260 156 L C -0.670 176.155 176.870 -0.075 0.000 1.015 156 L CA -0.807 54.029 54.840 -0.006 0.000 0.821 156 L CB 2.129 44.195 42.059 0.012 0.000 1.370 156 L HN 0.494 nan 8.230 nan 0.000 0.416 157 Q N 1.962 121.711 119.800 -0.086 0.000 2.256 157 Q HA 0.569 4.909 4.340 0.000 0.000 0.257 157 Q C -1.233 174.705 176.000 -0.103 0.000 0.936 157 Q CA -0.752 54.986 55.803 -0.107 0.000 0.903 157 Q CB 2.645 31.320 28.738 -0.104 0.000 1.263 157 Q HN 0.284 nan 8.270 nan 0.000 0.440 158 I N 2.234 122.756 120.570 -0.080 0.000 2.465 158 I HA 0.317 4.487 4.170 0.000 0.000 0.291 158 I C -0.090 176.015 176.117 -0.020 0.000 1.014 158 I CA -0.509 60.722 61.300 -0.114 0.000 1.093 158 I CB 1.762 39.663 38.000 -0.166 0.000 1.267 158 I HN 0.587 nan 8.210 nan 0.000 0.431 159 E N 5.685 125.848 120.200 -0.062 0.000 2.204 159 E HA 0.438 4.788 4.350 0.000 0.000 0.276 159 E C -0.192 176.406 176.600 -0.004 0.000 0.974 159 E CA -0.627 55.731 56.400 -0.071 0.000 0.815 159 E CB 1.927 31.565 29.700 -0.103 0.000 1.119 159 E HN 0.388 nan 8.360 nan 0.000 0.393 160 K N 0.336 120.697 120.400 -0.065 0.000 1.882 160 K HA -0.328 3.992 4.320 0.000 0.000 0.199 160 K C 0.680 177.516 176.600 0.393 0.000 1.562 160 K CA 1.683 58.049 56.287 0.131 0.000 0.515 160 K CB -0.697 31.945 32.500 0.238 0.000 0.682 160 K HN 0.746 nan 8.250 nan 0.000 0.843 161 H N 0.150 119.453 119.070 0.389 0.000 3.046 161 H HA 0.109 4.665 4.556 0.000 0.000 0.262 161 H C 0.917 176.240 175.328 -0.008 0.000 1.044 161 H CA 0.393 56.519 56.048 0.129 0.000 1.209 161 H CB 0.260 29.846 29.762 -0.293 0.000 1.507 161 H HN 0.459 nan 8.280 nan 0.000 0.507 162 N N 0.548 119.326 118.700 0.129 0.000 2.197 162 N HA 0.089 4.829 4.740 0.000 0.000 0.228 162 N C -0.272 175.230 175.510 -0.014 0.000 1.212 162 N CA -0.034 53.071 53.050 0.091 0.000 0.883 162 N CB 0.474 39.048 38.487 0.145 0.000 1.107 162 N HN 0.186 nan 8.380 nan 0.000 0.519 166 A N 1.094 123.986 122.820 0.120 0.000 2.260 166 A HA 0.691 5.011 4.320 0.000 0.000 0.314 166 A C 0.394 178.000 177.584 0.035 0.000 1.257 166 A CA 0.064 52.131 52.037 0.050 0.000 0.871 166 A CB 0.297 19.311 19.000 0.024 0.000 1.166 166 A HN 0.790 nan 8.150 nan 0.000 0.522 167 A N 3.022 125.858 122.820 0.026 0.000 2.587 167 A HA 0.366 4.686 4.320 0.000 0.000 0.235 167 A C 0.846 178.435 177.584 0.008 0.000 1.044 167 A CA 1.029 53.075 52.037 0.015 0.000 0.754 167 A CB -0.289 18.719 19.000 0.014 0.000 0.968 167 A HN 1.140 nan 8.150 nan 0.000 0.509 168 D N -1.193 119.209 120.400 0.004 0.000 2.394 168 D HA -0.215 4.426 4.640 0.000 0.000 0.169 168 D C 0.639 176.952 176.300 0.022 0.000 1.214 168 D CA 2.172 56.179 54.000 0.012 0.000 1.131 168 D CB -1.960 38.852 40.800 0.019 0.000 1.157 168 D HN 1.343 nan 8.370 nan 0.000 0.455 169 A N 0.362 123.192 122.820 0.016 0.000 2.507 169 A HA 0.318 4.638 4.320 0.000 0.000 0.235 169 A C 0.512 178.121 177.584 0.041 0.000 1.070 169 A CA 0.447 52.505 52.037 0.035 0.000 0.768 169 A CB 0.400 19.414 19.000 0.023 0.000 1.011 169 A HN 0.047 nan 8.150 nan 0.000 0.502 170 Q N 0.812 120.670 119.800 0.097 0.000 2.322 170 Q HA 0.407 4.747 4.340 0.000 0.000 0.265 170 Q C -0.806 175.244 176.000 0.083 0.000 0.985 170 Q CA -0.548 55.301 55.803 0.076 0.000 0.849 170 Q CB 1.657 30.457 28.738 0.103 0.000 1.274 170 Q HN 0.453 nan 8.270 nan 0.000 0.449 171 V N 4.982 124.911 119.914 0.025 0.000 2.455 171 V HA 0.091 4.211 4.120 0.000 0.000 0.273 171 V C 1.378 177.514 176.094 0.070 0.000 1.045 171 V CA 0.253 62.578 62.300 0.041 0.000 0.976 171 V CB 0.336 32.130 31.823 -0.048 0.000 0.993 171 V HN 0.709 nan 8.190 nan 0.000 0.475 172 L N 4.694 125.996 121.223 0.131 0.000 2.388 172 L HA 0.381 4.721 4.340 0.000 0.000 0.209 172 L C 0.148 177.096 176.870 0.131 0.000 1.061 172 L CA 0.553 55.472 54.840 0.132 0.000 0.834 172 L CB 0.212 42.377 42.059 0.177 0.000 1.029 172 L HN 0.461 nan 8.230 nan 0.000 0.473 173 L N 0.163 121.503 121.223 0.194 0.000 2.455 173 L HA 0.814 5.154 4.340 0.000 0.000 0.264 173 L C -1.348 175.730 176.870 0.346 0.000 0.968 173 L CA -0.576 54.395 54.840 0.220 0.000 0.827 173 L CB 1.829 43.991 42.059 0.170 0.000 1.317 173 L HN -0.057 nan 8.230 nan 0.000 0.407 174 A N 4.365 127.409 122.820 0.373 0.000 2.393 174 A HA 0.789 5.110 4.320 0.000 0.000 0.306 174 A C -2.062 175.812 177.584 0.483 0.000 1.050 174 A CA -0.456 51.819 52.037 0.396 0.000 0.724 174 A CB 1.534 20.643 19.000 0.181 0.000 1.248 174 A HN 0.830 nan 8.150 nan 0.000 0.424 175 L N 2.073 123.447 121.223 0.252 0.000 2.343 175 L HA 0.555 4.895 4.340 0.000 0.000 0.278 175 L C -0.926 175.781 176.870 -0.271 0.000 0.996 175 L CA -0.302 54.383 54.840 -0.259 0.000 0.831 175 L CB 1.548 43.069 42.059 -0.897 0.000 1.232 175 L HN 0.663 nan 8.230 nan 0.000 0.413 176 D N 3.810 123.792 120.400 -0.697 0.000 2.325 176 D HA 0.212 4.852 4.640 0.000 0.000 0.251 176 D C 0.424 176.399 176.300 -0.541 0.000 1.196 176 D CA -0.028 53.169 54.000 -1.339 0.000 0.866 176 D CB 1.266 40.793 40.800 -2.122 0.000 1.101 176 D HN 0.416 nan 8.370 nan 0.000 0.476 177 V N 1.780 121.440 119.914 -0.423 0.000 2.982 177 V HA 0.396 4.516 4.120 0.000 0.000 0.368 177 V C 0.128 176.169 176.094 -0.088 0.000 1.350 177 V CA -1.095 61.153 62.300 -0.087 0.000 1.251 177 V CB -1.166 30.599 31.823 -0.096 0.000 1.284 177 V HN 0.266 nan 8.190 nan 0.000 0.533 178 W N 1.313 122.262 121.300 -0.585 0.000 2.150 178 W HA 0.375 5.035 4.660 0.000 0.000 0.341 178 W C 1.579 177.655 176.519 -0.740 0.000 1.276 178 W CA -0.017 56.926 57.345 -0.670 0.000 1.238 178 W CB 0.640 29.485 29.460 -1.024 0.000 1.128 178 W HN 0.271 nan 8.180 nan 0.000 0.581 179 E N 0.344 120.247 120.200 -0.495 0.000 2.204 179 E HA -0.258 4.092 4.350 0.000 0.000 0.195 179 E C 1.808 177.971 176.600 -0.729 0.000 0.990 179 E CA 1.392 57.304 56.400 -0.813 0.000 0.821 179 E CB -0.235 29.177 29.700 -0.480 0.000 0.750 179 E HN 0.613 nan 8.360 nan 0.000 0.477 180 H N -0.958 117.873 119.070 -0.398 0.000 2.563 180 H HA 0.225 4.781 4.556 0.000 0.000 0.272 180 H C 1.532 176.572 175.328 -0.481 0.000 1.005 180 H CA 0.648 56.451 56.048 -0.408 0.000 1.171 180 H CB 0.104 29.490 29.762 -0.627 0.000 1.351 180 H HN 0.086 nan 8.280 nan 0.000 0.602 181 A N 0.666 123.147 122.820 -0.565 0.000 2.178 181 A HA 0.043 4.363 4.320 0.000 0.000 0.211 181 A C 1.227 178.655 177.584 -0.261 0.000 1.157 181 A CA 0.505 52.323 52.037 -0.365 0.000 0.780 181 A CB -0.361 18.458 19.000 -0.302 0.000 0.828 181 A HN 0.711 nan 8.150 nan 0.000 0.476 182 Y N -7.490 112.608 120.300 -0.336 0.000 2.580 182 Y HA 0.263 4.813 4.550 0.000 0.000 0.290 182 Y C 1.370 177.277 175.900 0.011 0.000 0.981 182 Y CA -0.540 57.383 58.100 -0.296 0.000 1.120 182 Y CB -0.365 37.512 38.460 -0.972 0.000 1.415 182 Y HN -0.035 nan 8.280 nan 0.000 0.588 183 Y N 2.082 122.111 120.300 -0.451 0.000 2.114 183 Y HA -0.250 4.301 4.550 0.000 0.000 0.282 183 Y C 2.162 178.076 175.900 0.024 0.000 1.165 183 Y CA 2.827 60.832 58.100 -0.158 0.000 1.148 183 Y CB -0.272 38.024 38.460 -0.274 0.000 0.972 183 Y HN 0.229 nan 8.280 nan 0.000 0.504 184 L N -0.438 120.877 121.223 0.152 0.000 2.127 184 L HA -0.290 4.050 4.340 0.000 0.000 0.211 184 L C 2.494 179.389 176.870 0.043 0.000 1.089 184 L CA 1.912 56.819 54.840 0.111 0.000 0.757 184 L CB -0.485 41.640 42.059 0.109 0.000 0.899 184 L HN 0.364 nan 8.230 nan 0.000 0.434 185 Q N -1.008 118.824 119.800 0.053 0.000 2.178 185 Q HA -0.087 4.253 4.340 0.000 0.000 0.195 185 Q C 1.727 177.607 176.000 -0.201 0.000 0.960 185 Q CA 0.791 56.545 55.803 -0.082 0.000 0.843 185 Q CB 0.125 28.811 28.738 -0.087 0.000 0.927 185 Q HN 0.446 nan 8.270 nan 0.000 0.487 186 Y N 0.948 121.279 120.300 0.051 0.000 2.466 186 Y HA 0.115 4.665 4.550 0.000 0.000 0.272 186 Y C 0.456 176.288 175.900 -0.113 0.000 1.169 186 Y CA -0.256 57.861 58.100 0.027 0.000 1.285 186 Y CB 0.467 38.989 38.460 0.104 0.000 1.078 186 Y HN -0.014 nan 8.280 nan 0.000 0.523 187 K N 0.074 120.344 120.400 -0.216 0.000 1.939 187 K HA -0.336 3.984 4.320 0.000 0.000 0.165 187 K C 0.956 177.074 176.600 -0.804 0.000 1.508 187 K CA 1.572 57.369 56.287 -0.815 0.000 0.525 187 K CB -1.665 30.605 32.500 -0.384 0.000 0.615 187 K HN 0.494 nan 8.250 nan 0.000 0.888 188 N N 2.171 120.607 118.700 -0.440 0.000 2.520 188 N HA -0.130 4.610 4.740 0.000 0.000 0.185 188 N C 0.189 175.727 175.510 0.046 0.000 1.068 188 N CA 1.189 54.240 53.050 0.002 0.000 0.911 188 N CB -0.211 38.331 38.487 0.092 0.000 0.961 188 N HN 0.453 nan 8.380 nan 0.000 0.446 189 D N 1.548 121.954 120.400 0.010 0.000 2.608 189 D HA 0.058 4.698 4.640 0.000 0.000 0.224 189 D C 1.267 177.502 176.300 -0.108 0.000 1.123 189 D CA -0.305 53.700 54.000 0.007 0.000 1.030 189 D CB -0.016 40.828 40.800 0.074 0.000 1.093 189 D HN 0.154 nan 8.370 nan 0.000 0.497 190 R N 1.418 121.741 120.500 -0.295 0.000 2.120 190 R HA -0.103 4.237 4.340 0.000 0.000 0.234 190 R C 1.894 177.995 176.300 -0.331 0.000 1.123 190 R CA 1.392 57.087 56.100 -0.676 0.000 0.975 190 R CB -0.252 29.668 30.300 -0.633 0.000 0.866 190 R HN 0.440 nan 8.270 nan 0.000 0.446 191 G N -0.254 108.442 108.800 -0.173 0.000 2.476 191 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 191 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 191 G C 1.416 176.272 174.900 -0.072 0.000 1.164 191 G CA 1.017 46.059 45.100 -0.096 0.000 0.768 191 G HN 0.350 nan 8.290 nan 0.000 0.560 192 S N -0.453 115.224 115.700 -0.038 0.000 2.406 192 S HA -0.055 4.415 4.470 0.000 0.000 0.228 192 S C 1.890 176.383 174.600 -0.177 0.000 1.020 192 S CA 0.992 59.212 58.200 0.032 0.000 0.965 192 S CB -0.348 62.989 63.200 0.227 0.000 0.798 192 S HN 0.556 nan 8.310 nan 0.000 0.488 193 Y N 2.900 122.764 120.300 -0.727 0.000 2.089 193 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 193 Y C 2.131 177.776 175.900 -0.424 0.000 1.139 193 Y CA 1.269 58.686 58.100 -1.139 0.000 1.123 193 Y CB -0.974 36.849 38.460 -1.061 0.000 0.980 193 Y HN 0.013 nan 8.280 nan 0.000 0.493 194 V N 1.201 120.761 119.914 -0.590 0.000 2.282 194 V HA -0.355 3.765 4.120 0.000 0.000 0.249 194 V C 2.133 178.110 176.094 -0.194 0.000 1.057 194 V CA 2.336 64.316 62.300 -0.534 0.000 1.032 194 V CB -0.851 30.799 31.823 -0.288 0.000 0.645 194 V HN 0.406 nan 8.190 nan 0.000 0.447 195 D N 0.031 120.427 120.400 -0.006 0.000 2.104 195 D HA -0.137 4.503 4.640 0.000 0.000 0.194 195 D C 2.104 178.550 176.300 0.243 0.000 0.994 195 D CA 1.202 55.341 54.000 0.231 0.000 0.830 195 D CB -0.434 40.470 40.800 0.174 0.000 0.959 195 D HN 0.354 nan 8.370 nan 0.000 0.452 196 N N -0.417 118.365 118.700 0.136 0.000 2.270 196 N HA -0.117 4.623 4.740 0.000 0.000 0.181 196 N C 1.546 177.070 175.510 0.024 0.000 1.016 196 N CA 0.338 53.506 53.050 0.197 0.000 0.870 196 N CB -0.379 38.393 38.487 0.475 0.000 0.979 196 N HN 0.340 nan 8.380 nan 0.000 0.431 197 W N 0.986 122.115 121.300 -0.284 0.000 2.308 197 W HA -0.204 4.456 4.660 0.000 0.000 0.301 197 W C 1.442 177.765 176.519 -0.326 0.000 1.220 197 W CA 1.312 58.421 57.345 -0.393 0.000 1.240 197 W CB -0.803 28.233 29.460 -0.708 0.000 1.142 197 W HN 0.118 nan 8.180 nan 0.000 0.521 198 W N 0.502 121.653 121.300 -0.249 0.000 2.325 198 W HA -0.224 4.436 4.660 0.000 0.000 0.299 198 W C 2.052 178.312 176.519 -0.432 0.000 1.215 198 W CA 1.610 58.716 57.345 -0.400 0.000 1.244 198 W CB -1.096 28.345 29.460 -0.033 0.000 1.140 198 W HN -0.073 nan 8.180 nan 0.000 0.523 199 N N -0.260 118.292 118.700 -0.248 0.000 2.585 199 N HA -0.114 4.627 4.740 0.000 0.000 0.188 199 N C 1.100 176.332 175.510 -0.463 0.000 1.102 199 N CA 1.291 54.060 53.050 -0.469 0.000 0.920 199 N CB -0.100 37.708 38.487 -1.132 0.000 0.963 199 N HN 0.121 nan 8.380 nan 0.000 0.447 200 V N -4.317 115.314 119.914 -0.472 0.000 3.330 200 V HA 0.279 4.399 4.120 0.000 0.000 0.309 200 V C 0.342 176.149 176.094 -0.477 0.000 1.481 200 V CA -0.463 61.610 62.300 -0.379 0.000 1.068 200 V CB -0.161 31.504 31.823 -0.264 0.000 0.935 200 V HN -0.203 nan 8.190 nan 0.000 0.453 201 V N 3.027 122.540 119.914 -0.669 0.000 2.493 201 V HA 0.019 4.139 4.120 0.000 0.000 0.292 201 V C 0.833 176.555 176.094 -0.620 0.000 1.016 201 V CA 0.732 62.520 62.300 -0.853 0.000 1.097 201 V CB 0.053 31.214 31.823 -1.104 0.000 0.947 201 V HN 0.732 nan 8.190 nan 0.000 0.479 202 N N 4.184 122.597 118.700 -0.477 0.000 2.663 202 N HA 0.101 4.841 4.740 0.000 0.000 0.250 202 N C 0.557 175.911 175.510 -0.259 0.000 1.129 202 N CA -0.475 52.423 53.050 -0.254 0.000 0.995 202 N CB 0.215 38.633 38.487 -0.115 0.000 1.324 202 N HN 0.752 nan 8.380 nan 0.000 0.512 203 W N 1.570 122.827 121.300 -0.072 0.000 2.468 203 W HA -0.093 4.568 4.660 0.000 0.000 0.262 203 W C 1.363 177.855 176.519 -0.045 0.000 1.241 203 W CA -0.107 57.200 57.345 -0.064 0.000 1.232 203 W CB 0.177 29.574 29.460 -0.106 0.000 1.124 203 W HN 0.529 nan 8.180 nan 0.000 0.597 204 D N -0.133 120.344 120.400 0.128 0.000 2.097 204 D HA -0.234 4.406 4.640 0.000 0.000 0.195 204 D C 1.476 177.811 176.300 0.058 0.000 0.989 204 D CA 1.876 55.923 54.000 0.079 0.000 0.827 204 D CB -0.942 39.886 40.800 0.047 0.000 0.966 204 D HN 0.224 nan 8.370 nan 0.000 0.456 205 D N 0.206 120.624 120.400 0.030 0.000 2.097 205 D HA -0.128 4.512 4.640 0.000 0.000 0.195 205 D C 1.996 178.316 176.300 0.033 0.000 0.989 205 D CA 1.060 55.073 54.000 0.021 0.000 0.827 205 D CB 0.153 40.953 40.800 0.001 0.000 0.966 205 D HN -0.046 nan 8.370 nan 0.000 0.456 206 V N 0.376 120.309 119.914 0.032 0.000 2.332 206 V HA -0.233 3.887 4.120 0.000 0.000 0.248 206 V C 2.403 178.568 176.094 0.117 0.000 1.055 206 V CA 2.109 64.456 62.300 0.078 0.000 1.038 206 V CB -0.827 31.057 31.823 0.102 0.000 0.651 206 V HN 0.296 nan 8.190 nan 0.000 0.450 207 E N 0.733 121.014 120.200 0.135 0.000 2.058 207 E HA -0.245 4.105 4.350 0.000 0.000 0.194 207 E C 2.309 178.941 176.600 0.054 0.000 0.997 207 E CA 1.726 58.184 56.400 0.097 0.000 0.801 207 E CB -0.278 29.473 29.700 0.084 0.000 0.746 207 E HN 0.498 nan 8.360 nan 0.000 0.450 208 R N -0.302 120.226 120.500 0.045 0.000 2.081 208 R HA -0.016 4.325 4.340 0.000 0.000 0.235 208 R C 2.658 178.969 176.300 0.018 0.000 1.131 208 R CA 1.630 57.745 56.100 0.026 0.000 0.960 208 R CB -0.234 30.081 30.300 0.024 0.000 0.856 208 R HN 0.161 nan 8.270 nan 0.000 0.436 209 R N 0.355 120.873 120.500 0.030 0.000 2.075 209 R HA -0.114 4.226 4.340 0.000 0.000 0.232 209 R C 2.308 178.615 176.300 0.012 0.000 1.126 209 R CA 1.024 57.138 56.100 0.024 0.000 0.963 209 R CB -0.470 29.854 30.300 0.040 0.000 0.858 209 R HN 0.115 nan 8.270 nan 0.000 0.435 210 L N 1.200 122.442 121.223 0.030 0.000 2.083 210 L HA -0.175 4.165 4.340 0.000 0.000 0.209 210 L C 2.211 179.039 176.870 -0.070 0.000 1.083 210 L CA 1.797 56.640 54.840 0.005 0.000 0.752 210 L CB -0.451 41.645 42.059 0.063 0.000 0.899 210 L HN 0.061 nan 8.230 nan 0.000 0.433 211 Q N 0.282 120.060 119.800 -0.036 0.000 2.050 211 Q HA -0.214 4.127 4.340 0.000 0.000 0.202 211 Q C 2.247 178.201 176.000 -0.077 0.000 0.980 211 Q CA 1.850 57.623 55.803 -0.050 0.000 0.840 211 Q CB -0.165 28.560 28.738 -0.021 0.000 0.898 211 Q HN 0.585 nan 8.270 nan 0.000 0.424 212 K N -0.262 120.101 120.400 -0.061 0.000 2.002 212 K HA -0.094 4.226 4.320 0.000 0.000 0.209 212 K C 2.066 178.599 176.600 -0.112 0.000 1.048 212 K CA 1.236 57.487 56.287 -0.061 0.000 0.930 212 K CB -0.273 32.208 32.500 -0.032 0.000 0.714 212 K HN 0.166 nan 8.250 nan 0.000 0.438 213 A N 1.745 124.466 122.820 -0.165 0.000 1.917 213 A HA -0.180 4.140 4.320 0.000 0.000 0.219 213 A C 2.185 179.435 177.584 -0.556 0.000 1.182 213 A CA 1.459 53.310 52.037 -0.310 0.000 0.633 213 A CB -0.794 17.992 19.000 -0.356 0.000 0.819 213 A HN 0.190 nan 8.150 nan 0.000 0.448 214 L N -0.339 120.566 121.223 -0.530 0.000 2.083 214 L HA -0.181 4.159 4.340 0.000 0.000 0.209 214 L C 1.667 178.434 176.870 -0.173 0.000 1.083 214 L CA 1.093 55.697 54.840 -0.395 0.000 0.752 214 L CB -0.549 41.382 42.059 -0.212 0.000 0.899 214 L HN 0.364 nan 8.230 nan 0.000 0.433 215 N N 0.331 118.956 118.700 -0.124 0.000 2.571 215 N HA -0.027 4.713 4.740 0.000 0.000 0.189 215 N C 1.305 176.792 175.510 -0.038 0.000 1.154 215 N CA 1.017 54.032 53.050 -0.058 0.000 0.907 215 N CB 0.152 38.614 38.487 -0.042 0.000 0.977 215 N HN 0.407 nan 8.380 nan 0.000 0.449 216 G N 0.421 109.188 108.800 -0.055 0.000 2.147 216 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 216 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 216 G C -0.147 174.754 174.900 0.002 0.000 1.005 216 G CA -0.052 45.048 45.100 0.001 0.000 0.713 216 G HN 0.397 nan 8.290 nan 0.000 0.515 217 Q N -0.769 119.017 119.800 -0.022 0.000 2.204 217 Q HA 0.644 4.985 4.340 0.000 0.000 0.254 217 Q C 0.514 176.512 176.000 -0.004 0.000 0.981 217 Q CA -1.185 54.612 55.803 -0.010 0.000 0.897 217 Q CB 1.385 30.113 28.738 -0.016 0.000 1.273 217 Q HN 0.190 nan 8.270 nan 0.000 0.464 218 I N 1.537 122.110 120.570 0.005 0.000 2.556 218 I HA 0.026 4.196 4.170 0.000 0.000 0.284 218 I C 0.489 176.607 176.117 0.002 0.000 1.114 218 I CA 0.241 61.546 61.300 0.008 0.000 1.418 218 I CB 0.740 38.746 38.000 0.010 0.000 1.394 218 I HN 0.736 nan 8.210 nan 0.000 0.552 219 A N 8.245 131.067 122.820 0.003 0.000 2.916 219 A HA 0.445 4.765 4.320 0.000 0.000 0.254 219 A C 0.269 177.854 177.584 0.001 0.000 1.544 219 A CA 0.038 52.077 52.037 0.002 0.000 1.224 219 A CB -0.643 18.365 19.000 0.013 0.000 1.012 219 A HN 0.661 nan 8.150 nan 0.000 0.636 220 L N -1.737 119.487 121.223 0.002 0.000 2.250 220 L HA 0.462 4.802 4.340 0.000 0.000 0.252 220 L C 0.112 176.989 176.870 0.012 0.000 1.054 220 L CA -1.446 53.397 54.840 0.005 0.000 0.856 220 L CB 1.025 43.086 42.059 0.003 0.000 1.443 220 L HN 0.309 nan 8.230 nan 0.000 0.427 221 K N 1.943 122.354 120.400 0.019 0.000 3.490 221 K HA -0.185 4.135 4.320 0.000 0.000 0.273 221 K C -0.774 175.836 176.600 0.015 0.000 0.916 221 K CA 0.485 56.784 56.287 0.020 0.000 0.718 221 K CB -0.854 31.658 32.500 0.020 0.000 1.477 221 K HN 0.457 nan 8.250 nan 0.000 0.452 222 L N 0.000 121.233 121.223 0.016 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.848 54.840 0.013 0.000 0.813 222 L CB 0.000 42.064 42.059 0.009 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502