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 1ifc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVDR NENYEKFMEK MGINVVKRKL GAHDNLKLTI TQEGNKFTVK DATA SEQUENCE ESSNFRNIDV VFELGVDFAY SLADGTELTG TWTMEGNKLV GKFKRVDNGK DATA SEQUENCE ELIAVREISG NELIQTYTYE GVEAKRIFKK E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.507 177.584 -0.129 0.000 1.274 1 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 F N 1.927 121.989 119.950 0.187 0.000 2.754 2 F HA 0.195 4.553 4.527 -0.282 0.000 0.297 2 F C 0.040 176.069 175.800 0.380 0.000 1.122 2 F CA 0.416 58.560 58.000 0.240 0.000 1.400 2 F CB -0.135 38.942 39.000 0.127 0.000 1.117 2 F HN 0.350 nan 8.300 nan 0.000 0.587 3 D N 0.455 121.066 120.400 0.353 0.000 2.488 3 D HA 0.394 4.854 4.640 -0.301 0.000 0.238 3 D C 0.764 177.146 176.300 0.137 0.000 1.138 3 D CA 1.300 55.426 54.000 0.209 0.000 0.873 3 D CB 0.412 41.259 40.800 0.078 0.000 1.183 3 D HN 0.361 nan 8.370 nan 0.000 0.458 4 G N 0.992 109.834 108.800 0.071 0.000 2.343 4 G HA2 0.097 3.877 3.960 -0.301 0.000 0.562 4 G HA3 0.097 3.877 3.960 -0.301 0.000 0.562 4 G C -0.878 173.923 174.900 -0.166 0.000 1.269 4 G CA -0.987 44.033 45.100 -0.134 0.000 1.011 4 G HN 0.483 nan 8.290 nan 0.000 0.498 5 T N 0.554 114.912 114.554 -0.327 0.000 2.794 5 T HA 0.632 4.802 4.350 -0.301 0.000 0.280 5 T C -0.998 173.506 174.700 -0.326 0.000 0.987 5 T CA 0.170 62.165 62.100 -0.176 0.000 0.993 5 T CB 0.936 69.757 68.868 -0.078 0.000 0.939 5 T HN 0.511 nan 8.240 nan 0.000 0.449 6 W N 1.990 123.313 121.300 0.040 0.000 2.785 6 W HA 0.654 5.120 4.660 -0.322 0.000 0.333 6 W C -0.146 176.506 176.519 0.222 0.000 1.062 6 W CA -0.972 56.432 57.345 0.098 0.000 1.233 6 W CB 1.531 30.983 29.460 -0.014 0.000 1.413 6 W HN 0.324 nan 8.180 nan 0.000 0.489 7 K N 1.948 122.639 120.400 0.484 0.000 2.345 7 K HA 0.576 4.715 4.320 -0.301 0.000 0.255 7 K C -1.159 175.607 176.600 0.277 0.000 0.934 7 K CA -0.892 55.612 56.287 0.361 0.000 0.801 7 K CB 1.846 34.455 32.500 0.181 0.000 1.137 7 K HN 0.364 nan 8.250 nan 0.000 0.424 8 V N 3.666 123.617 119.914 0.061 0.000 2.694 8 V HA 0.021 3.961 4.120 -0.301 0.000 0.306 8 V C 0.183 176.151 176.094 -0.211 0.000 1.054 8 V CA 1.172 63.206 62.300 -0.443 0.000 1.161 8 V CB 1.040 32.500 31.823 -0.606 0.000 0.916 8 V HN 1.049 nan 8.190 nan 0.000 0.490 9 D N 4.335 124.593 120.400 -0.238 0.000 2.716 9 D HA 0.219 4.679 4.640 -0.301 0.000 0.273 9 D C 0.622 176.843 176.300 -0.131 0.000 1.024 9 D CA 0.429 54.361 54.000 -0.114 0.000 0.944 9 D CB 0.383 41.154 40.800 -0.048 0.000 1.186 9 D HN 0.738 nan 8.370 nan 0.000 0.485 10 R N -0.700 119.689 120.500 -0.186 0.000 2.716 10 R HA 0.484 4.644 4.340 -0.301 0.000 0.271 10 R C -1.555 174.624 176.300 -0.202 0.000 1.028 10 R CA -0.946 55.062 56.100 -0.153 0.000 0.883 10 R CB 0.764 31.010 30.300 -0.090 0.000 1.250 10 R HN -0.124 nan 8.270 nan 0.000 0.465 11 N N 0.537 119.146 118.700 -0.151 0.000 2.328 11 N HA 0.352 4.912 4.740 -0.301 0.000 0.299 11 N C -1.355 174.117 175.510 -0.063 0.000 1.179 11 N CA -0.781 52.180 53.050 -0.149 0.000 0.793 11 N CB 2.277 40.704 38.487 -0.099 0.000 1.366 11 N HN 0.539 nan 8.380 nan 0.000 0.493 12 E N 0.462 120.634 120.200 -0.045 0.000 2.244 12 E HA 0.221 4.390 4.350 -0.301 0.000 0.260 12 E C -0.780 175.855 176.600 0.057 0.000 0.884 12 E CA -0.516 55.885 56.400 0.003 0.000 0.777 12 E CB 1.328 31.020 29.700 -0.014 0.000 1.197 12 E HN 0.509 nan 8.360 nan 0.000 0.416 13 N N 1.278 120.033 118.700 0.092 0.000 2.708 13 N HA -0.280 4.280 4.740 -0.301 0.000 0.251 13 N C 0.089 175.740 175.510 0.235 0.000 1.123 13 N CA 0.560 53.692 53.050 0.137 0.000 0.739 13 N CB -1.071 37.490 38.487 0.123 0.000 1.113 13 N HN 0.622 nan 8.380 nan 0.000 0.561 14 Y N 0.655 120.992 120.300 0.062 0.000 2.242 14 Y HA -0.006 4.365 4.550 -0.299 0.000 0.291 14 Y C 1.921 177.932 175.900 0.186 0.000 1.137 14 Y CA 2.114 60.280 58.100 0.110 0.000 1.181 14 Y CB -0.103 38.371 38.460 0.023 0.000 0.989 14 Y HN 0.343 nan 8.280 nan 0.000 0.527 15 E N -0.354 119.885 120.200 0.065 0.000 2.077 15 E HA -0.206 3.964 4.350 -0.301 0.000 0.193 15 E C 2.212 178.818 176.600 0.010 0.000 0.989 15 E CA 1.022 57.404 56.400 -0.031 0.000 0.800 15 E CB -0.078 29.628 29.700 0.010 0.000 0.746 15 E HN 0.251 nan 8.360 nan 0.000 0.452 16 K N 0.486 120.934 120.400 0.081 0.000 2.063 16 K HA -0.159 3.981 4.320 -0.301 0.000 0.208 16 K C 2.007 178.673 176.600 0.110 0.000 1.048 16 K CA 0.879 57.216 56.287 0.085 0.000 0.928 16 K CB -0.401 32.166 32.500 0.112 0.000 0.713 16 K HN 0.127 nan 8.250 nan 0.000 0.442 17 F N 1.556 121.535 119.950 0.048 0.000 2.102 17 F HA -0.196 4.151 4.527 -0.300 0.000 0.298 17 F C 2.211 178.010 175.800 -0.002 0.000 1.105 17 F CA 1.552 59.605 58.000 0.088 0.000 1.239 17 F CB -0.216 38.906 39.000 0.204 0.000 0.991 17 F HN -0.082 nan 8.300 nan 0.000 0.474 18 M N 0.032 119.582 119.600 -0.083 0.000 2.213 18 M HA -0.199 4.101 4.480 -0.301 0.000 0.263 18 M C 2.220 178.389 176.300 -0.218 0.000 1.062 18 M CA 1.987 57.141 55.300 -0.244 0.000 1.105 18 M CB -0.684 31.763 32.600 -0.255 0.000 1.385 18 M HN 0.314 nan 8.290 nan 0.000 0.417 19 E N 1.038 121.158 120.200 -0.133 0.000 2.077 19 E HA -0.265 3.905 4.350 -0.301 0.000 0.193 19 E C 1.935 178.474 176.600 -0.102 0.000 0.989 19 E CA 1.434 57.779 56.400 -0.091 0.000 0.800 19 E CB 0.101 29.775 29.700 -0.042 0.000 0.746 19 E HN 0.202 nan 8.360 nan 0.000 0.452 20 K N -0.016 120.314 120.400 -0.118 0.000 2.147 20 K HA -0.081 4.059 4.320 -0.301 0.000 0.205 20 K C 1.919 178.483 176.600 -0.061 0.000 1.049 20 K CA 1.371 57.619 56.287 -0.064 0.000 0.936 20 K CB 0.013 32.503 32.500 -0.017 0.000 0.722 20 K HN 0.184 nan 8.250 nan 0.000 0.446 21 M N -1.128 118.296 119.600 -0.292 0.000 2.476 21 M HA 0.103 4.402 4.480 -0.301 0.000 0.262 21 M C 1.004 177.174 176.300 -0.216 0.000 1.079 21 M CA 1.389 56.453 55.300 -0.394 0.000 1.104 21 M CB -0.197 32.019 32.600 -0.641 0.000 1.409 21 M HN 0.478 nan 8.290 nan 0.000 0.467 22 G N 1.394 110.105 108.800 -0.149 0.000 2.138 22 G HA2 -0.178 3.601 3.960 -0.301 0.000 0.193 22 G HA3 -0.178 3.601 3.960 -0.301 0.000 0.193 22 G C 0.051 174.891 174.900 -0.099 0.000 0.998 22 G CA -0.445 44.595 45.100 -0.100 0.000 0.668 22 G HN 0.431 nan 8.290 nan 0.000 0.516 23 I N 1.818 122.317 120.570 -0.119 0.000 2.395 23 I HA 0.236 4.226 4.170 -0.301 0.000 0.289 23 I C 0.886 176.966 176.117 -0.061 0.000 1.023 23 I CA -0.813 60.430 61.300 -0.094 0.000 1.350 23 I CB 0.800 38.729 38.000 -0.119 0.000 1.409 23 I HN 0.419 nan 8.210 nan 0.000 0.507 24 N N 5.325 124.003 118.700 -0.036 0.000 2.399 24 N HA -0.004 4.556 4.740 -0.301 0.000 0.250 24 N C 0.710 176.216 175.510 -0.008 0.000 1.272 24 N CA -0.472 52.567 53.050 -0.019 0.000 0.928 24 N CB 0.776 39.258 38.487 -0.009 0.000 1.158 24 N HN 0.418 nan 8.380 nan 0.000 0.463 25 V N 1.248 121.161 119.914 -0.002 0.000 2.250 25 V HA -0.274 3.666 4.120 -0.301 0.000 0.250 25 V C 1.892 177.998 176.094 0.021 0.000 1.060 25 V CA 2.230 64.534 62.300 0.007 0.000 1.030 25 V CB -0.548 31.279 31.823 0.007 0.000 0.643 25 V HN 0.592 nan 8.190 nan 0.000 0.445 26 V N 0.140 120.069 119.914 0.024 0.000 2.295 26 V HA -0.204 3.736 4.120 -0.301 0.000 0.246 26 V C 2.668 178.797 176.094 0.058 0.000 1.049 26 V CA 2.289 64.610 62.300 0.034 0.000 1.024 26 V CB -0.807 31.032 31.823 0.026 0.000 0.648 26 V HN 0.489 nan 8.190 nan 0.000 0.447 27 K N 0.081 120.520 120.400 0.064 0.000 2.211 27 K HA -0.075 4.065 4.320 -0.301 0.000 0.203 27 K C 2.163 178.831 176.600 0.113 0.000 1.050 27 K CA 1.034 57.389 56.287 0.114 0.000 0.945 27 K CB -0.413 32.144 32.500 0.096 0.000 0.732 27 K HN 0.465 nan 8.250 nan 0.000 0.451 28 R N 0.736 121.265 120.500 0.048 0.000 2.075 28 R HA -0.035 4.124 4.340 -0.301 0.000 0.232 28 R C 2.038 178.382 176.300 0.074 0.000 1.126 28 R CA 0.833 56.941 56.100 0.013 0.000 0.963 28 R CB -0.043 30.243 30.300 -0.024 0.000 0.858 28 R HN 0.009 nan 8.270 nan 0.000 0.435 29 K N 1.077 121.537 120.400 0.100 0.000 2.026 29 K HA -0.090 4.050 4.320 -0.301 0.000 0.208 29 K C 2.174 178.912 176.600 0.230 0.000 1.048 29 K CA 1.197 57.579 56.287 0.159 0.000 0.929 29 K CB -0.518 32.042 32.500 0.101 0.000 0.713 29 K HN 0.216 nan 8.250 nan 0.000 0.439 30 L N 0.005 121.329 121.223 0.168 0.000 2.046 30 L HA -0.104 4.055 4.340 -0.301 0.000 0.208 30 L C 2.503 179.532 176.870 0.265 0.000 1.077 30 L CA 1.534 56.465 54.840 0.150 0.000 0.747 30 L CB -1.031 41.073 42.059 0.075 0.000 0.896 30 L HN 0.276 nan 8.230 nan 0.000 0.432 31 G N -0.320 108.701 108.800 0.370 0.000 2.422 31 G HA2 -0.214 3.565 3.960 -0.301 0.000 0.218 31 G HA3 -0.214 3.565 3.960 -0.301 0.000 0.218 31 G C 1.660 176.799 174.900 0.397 0.000 1.146 31 G CA 0.736 46.113 45.100 0.461 0.000 0.769 31 G HN 0.469 nan 8.290 nan 0.000 0.547 32 A N -0.458 122.516 122.820 0.257 0.000 2.167 32 A HA 0.188 4.328 4.320 -0.301 0.000 0.214 32 A C 1.050 178.565 177.584 -0.116 0.000 1.151 32 A CA 0.660 52.796 52.037 0.164 0.000 0.735 32 A CB -0.203 18.826 19.000 0.048 0.000 0.802 32 A HN 0.458 nan 8.150 nan 0.000 0.467 33 H N -0.501 118.654 119.070 0.143 0.000 2.551 33 H HA 0.167 4.542 4.556 -0.300 0.000 0.238 33 H C 0.098 175.466 175.328 0.067 0.000 1.345 33 H CA -0.015 56.081 56.048 0.079 0.000 1.105 33 H CB 0.426 30.213 29.762 0.041 0.000 1.805 33 H HN 0.526 nan 8.280 nan 0.000 0.553 34 D N -0.785 119.731 120.400 0.192 0.000 2.349 34 D HA -0.069 4.390 4.640 -0.301 0.000 0.215 34 D C 0.694 177.073 176.300 0.132 0.000 1.016 34 D CA 0.052 54.159 54.000 0.178 0.000 0.870 34 D CB 0.107 41.134 40.800 0.378 0.000 0.917 34 D HN 0.261 nan 8.370 nan 0.000 0.524 35 N N -1.267 117.499 118.700 0.109 0.000 2.741 35 N HA -0.207 4.353 4.740 -0.301 0.000 0.251 35 N C -0.684 174.902 175.510 0.127 0.000 1.112 35 N CA 0.405 53.511 53.050 0.095 0.000 0.750 35 N CB -1.664 36.868 38.487 0.076 0.000 1.119 35 N HN 0.359 nan 8.380 nan 0.000 0.561 36 L N 0.790 122.109 121.223 0.160 0.000 2.540 36 L HA 0.207 4.367 4.340 -0.301 0.000 0.276 36 L C 0.587 177.625 176.870 0.280 0.000 1.212 36 L CA 0.965 55.943 54.840 0.229 0.000 0.893 36 L CB 0.334 42.556 42.059 0.272 0.000 1.138 36 L HN 0.200 nan 8.230 nan 0.000 0.491 37 K N 5.237 125.792 120.400 0.259 0.000 2.378 37 K HA 0.656 4.796 4.320 -0.301 0.000 0.252 37 K C -1.752 174.979 176.600 0.218 0.000 0.931 37 K CA -0.633 55.808 56.287 0.256 0.000 0.794 37 K CB 1.058 33.661 32.500 0.172 0.000 1.181 37 K HN 0.683 nan 8.250 nan 0.000 0.425 38 L N 3.012 124.357 121.223 0.204 0.000 2.362 38 L HA 0.442 4.602 4.340 -0.301 0.000 0.275 38 L C -0.691 176.284 176.870 0.175 0.000 0.998 38 L CA -0.883 54.028 54.840 0.118 0.000 0.820 38 L CB 2.259 44.276 42.059 -0.070 0.000 1.270 38 L HN 0.659 nan 8.230 nan 0.000 0.415 39 T N 4.343 118.973 114.554 0.127 0.000 2.788 39 T HA 0.577 4.746 4.350 -0.301 0.000 0.296 39 T C -0.133 174.629 174.700 0.104 0.000 1.009 39 T CA -0.206 61.961 62.100 0.111 0.000 0.949 39 T CB 0.741 69.648 68.868 0.064 0.000 0.946 39 T HN 0.269 nan 8.240 nan 0.000 0.453 40 I N 4.079 124.741 120.570 0.152 0.000 2.354 40 I HA 0.481 4.470 4.170 -0.301 0.000 0.292 40 I C 0.479 176.645 176.117 0.082 0.000 0.989 40 I CA -0.670 60.708 61.300 0.131 0.000 1.188 40 I CB 1.694 39.823 38.000 0.216 0.000 1.342 40 I HN 0.614 nan 8.210 nan 0.000 0.457 41 T N 2.254 116.808 114.554 -0.000 0.000 2.900 41 T HA 0.519 4.688 4.350 -0.301 0.000 0.295 41 T C -0.887 173.679 174.700 -0.224 0.000 1.044 41 T CA -0.848 61.206 62.100 -0.077 0.000 0.995 41 T CB 2.368 71.191 68.868 -0.075 0.000 1.072 41 T HN 0.616 nan 8.240 nan 0.000 0.473 42 Q N 0.507 120.120 119.800 -0.311 0.000 2.377 42 Q HA 0.539 4.699 4.340 -0.301 0.000 0.271 42 Q C -1.406 174.369 176.000 -0.376 0.000 1.077 42 Q CA -0.653 54.803 55.803 -0.579 0.000 0.820 42 Q CB 2.046 30.341 28.738 -0.738 0.000 1.347 42 Q HN 0.880 nan 8.270 nan 0.000 0.444 43 E N 2.716 122.688 120.200 -0.380 0.000 2.621 43 E HA 0.402 4.572 4.350 -0.301 0.000 0.263 43 E C 0.048 176.516 176.600 -0.219 0.000 1.033 43 E CA 0.308 56.568 56.400 -0.234 0.000 0.778 43 E CB 0.287 29.881 29.700 -0.175 0.000 1.426 43 E HN 0.939 nan 8.360 nan 0.000 0.394 44 G N 4.344 113.028 108.800 -0.195 0.000 2.574 44 G HA2 -0.446 3.334 3.960 -0.301 0.000 0.301 44 G HA3 -0.446 3.334 3.960 -0.301 0.000 0.301 44 G C 0.749 175.553 174.900 -0.160 0.000 1.166 44 G CA 0.405 45.421 45.100 -0.139 0.000 0.971 44 G HN 0.588 nan 8.290 nan 0.000 0.542 45 N N 1.344 119.992 118.700 -0.087 0.000 2.336 45 N HA 0.059 4.618 4.740 -0.301 0.000 0.189 45 N C 0.474 175.983 175.510 -0.003 0.000 1.113 45 N CA 0.487 53.530 53.050 -0.011 0.000 0.858 45 N CB -0.060 38.447 38.487 0.033 0.000 0.970 45 N HN 0.489 nan 8.380 nan 0.000 0.471 46 K N 0.631 120.945 120.400 -0.143 0.000 2.323 46 K HA 0.234 4.374 4.320 -0.301 0.000 0.259 46 K C -1.534 174.830 176.600 -0.394 0.000 0.947 46 K CA -0.468 55.712 56.287 -0.179 0.000 0.819 46 K CB 0.808 33.216 32.500 -0.152 0.000 1.109 46 K HN -0.204 nan 8.250 nan 0.000 0.429 47 F N 1.475 121.030 119.950 -0.657 0.000 2.443 47 F HA 0.330 4.559 4.527 -0.497 0.000 0.335 47 F C 0.256 175.592 175.800 -0.773 0.000 1.104 47 F CA -0.423 57.111 58.000 -0.777 0.000 1.013 47 F CB 2.314 40.583 39.000 -1.218 0.000 1.136 47 F HN 0.313 nan 8.300 nan 0.000 0.470 48 T N 3.230 117.613 114.554 -0.285 0.000 2.770 48 T HA 0.535 4.705 4.350 -0.301 0.000 0.283 48 T C -0.770 173.877 174.700 -0.088 0.000 0.988 48 T CA -0.553 61.440 62.100 -0.178 0.000 0.957 48 T CB 1.143 69.944 68.868 -0.111 0.000 0.930 48 T HN 0.238 nan 8.240 nan 0.000 0.443 49 V N 5.013 124.907 119.914 -0.033 0.000 2.350 49 V HA 0.355 4.295 4.120 -0.301 0.000 0.285 49 V C 0.073 176.209 176.094 0.070 0.000 1.014 49 V CA -0.939 61.378 62.300 0.027 0.000 0.831 49 V CB 1.263 33.109 31.823 0.038 0.000 1.000 49 V HN 0.722 nan 8.190 nan 0.000 0.433 50 K N 4.220 124.660 120.400 0.067 0.000 2.262 50 K HA 0.433 4.573 4.320 -0.301 0.000 0.282 50 K C -0.259 176.406 176.600 0.108 0.000 1.066 50 K CA -0.285 56.053 56.287 0.086 0.000 0.901 50 K CB 1.502 34.043 32.500 0.068 0.000 1.089 50 K HN 0.643 nan 8.250 nan 0.000 0.476 51 E N 1.504 121.786 120.200 0.137 0.000 2.156 51 E HA 0.134 4.304 4.350 -0.301 0.000 0.279 51 E C -0.952 175.740 176.600 0.152 0.000 0.965 51 E CA -0.349 56.148 56.400 0.161 0.000 0.789 51 E CB 1.770 31.593 29.700 0.204 0.000 1.098 51 E HN 0.314 nan 8.360 nan 0.000 0.397 52 S N 2.462 118.255 115.700 0.156 0.000 2.647 52 S HA 0.565 4.854 4.470 -0.301 0.000 0.300 52 S C -0.883 173.814 174.600 0.162 0.000 1.129 52 S CA -0.420 57.864 58.200 0.141 0.000 1.029 52 S CB 0.842 64.109 63.200 0.113 0.000 1.007 52 S HN 0.536 nan 8.310 nan 0.000 0.484 53 S N 3.810 119.610 115.700 0.167 0.000 2.688 53 S HA 0.480 4.770 4.470 -0.301 0.000 0.275 53 S C 0.228 174.904 174.600 0.126 0.000 1.175 53 S CA -0.857 57.451 58.200 0.181 0.000 0.818 53 S CB 0.543 63.915 63.200 0.287 0.000 1.157 53 S HN 0.520 nan 8.310 nan 0.000 0.482 54 N N 0.065 118.799 118.700 0.056 0.000 2.364 54 N HA 0.072 4.631 4.740 -0.301 0.000 0.183 54 N C 0.911 176.349 175.510 -0.120 0.000 1.022 54 N CA 1.130 54.131 53.050 -0.081 0.000 0.883 54 N CB -0.703 37.656 38.487 -0.214 0.000 0.965 54 N HN 0.570 nan 8.380 nan 0.000 0.438 55 F N 0.522 120.513 119.950 0.069 0.000 2.219 55 F HA 0.116 4.461 4.527 -0.302 0.000 0.294 55 F C 1.344 177.174 175.800 0.049 0.000 1.086 55 F CA 0.452 58.486 58.000 0.056 0.000 1.330 55 F CB 0.250 39.285 39.000 0.060 0.000 1.047 55 F HN -0.011 nan 8.300 nan 0.000 0.495 56 R N -0.866 119.795 120.500 0.269 0.000 2.728 56 R HA 0.433 4.592 4.340 -0.301 0.000 0.274 56 R C -1.973 174.414 176.300 0.146 0.000 1.030 56 R CA -1.003 55.201 56.100 0.172 0.000 0.876 56 R CB 0.812 31.203 30.300 0.152 0.000 1.259 56 R HN -0.112 nan 8.270 nan 0.000 0.468 57 N N 0.460 119.229 118.700 0.114 0.000 2.504 57 N HA 0.513 5.072 4.740 -0.301 0.000 0.280 57 N C -1.203 174.366 175.510 0.099 0.000 1.052 57 N CA -0.670 52.443 53.050 0.105 0.000 0.887 57 N CB 1.998 40.536 38.487 0.084 0.000 1.323 57 N HN 0.581 nan 8.380 nan 0.000 0.509 58 I N -2.563 118.076 120.570 0.115 0.000 2.994 58 I HA 0.674 4.663 4.170 -0.301 0.000 0.306 58 I C -1.381 174.814 176.117 0.130 0.000 1.195 58 I CA -0.977 60.393 61.300 0.116 0.000 1.001 58 I CB 2.370 40.446 38.000 0.126 0.000 1.244 58 I HN 0.029 nan 8.210 nan 0.000 0.437 59 D N 3.361 123.834 120.400 0.120 0.000 2.193 59 D HA 0.580 5.040 4.640 -0.301 0.000 0.244 59 D C -0.774 175.622 176.300 0.160 0.000 1.064 59 D CA -0.116 53.952 54.000 0.114 0.000 0.845 59 D CB 2.437 43.282 40.800 0.076 0.000 1.148 59 D HN 0.387 nan 8.370 nan 0.000 0.464 60 V N 2.873 122.894 119.914 0.178 0.000 2.384 60 V HA 0.420 4.360 4.120 -0.301 0.000 0.287 60 V C -0.174 176.004 176.094 0.139 0.000 1.020 60 V CA -0.709 61.748 62.300 0.261 0.000 0.850 60 V CB 1.728 33.769 31.823 0.364 0.000 0.987 60 V HN 0.267 nan 8.190 nan 0.000 0.436 61 V N 6.571 126.544 119.914 0.100 0.000 2.487 61 V HA 0.713 4.653 4.120 -0.301 0.000 0.298 61 V C -0.602 175.396 176.094 -0.160 0.000 1.028 61 V CA -0.562 61.684 62.300 -0.090 0.000 0.860 61 V CB 1.404 33.200 31.823 -0.044 0.000 0.991 61 V HN 0.817 nan 8.190 nan 0.000 0.427 62 F N 0.908 120.681 119.950 -0.296 0.000 2.631 62 F HA 0.749 5.307 4.527 0.052 0.000 0.308 62 F C -0.679 175.035 175.800 -0.144 0.000 1.097 62 F CA -1.124 56.605 58.000 -0.451 0.000 0.952 62 F CB 1.743 40.148 39.000 -0.992 0.000 1.307 62 F HN 0.482 nan 8.300 nan 0.000 0.450 63 E N 2.792 123.058 120.200 0.110 0.000 2.175 63 E HA 0.467 4.637 4.350 -0.301 0.000 0.278 63 E C -0.977 175.788 176.600 0.275 0.000 0.969 63 E CA -0.850 55.636 56.400 0.142 0.000 0.796 63 E CB 1.295 31.046 29.700 0.086 0.000 1.104 63 E HN 0.811 nan 8.360 nan 0.000 0.395 64 L N 3.961 125.365 121.223 0.302 0.000 2.578 64 L HA 0.068 4.228 4.340 -0.301 0.000 0.279 64 L C 1.428 178.403 176.870 0.175 0.000 1.227 64 L CA 1.189 56.192 54.840 0.272 0.000 0.900 64 L CB 0.087 42.292 42.059 0.242 0.000 1.144 64 L HN 1.084 nan 8.230 nan 0.000 0.496 65 G N 2.509 111.395 108.800 0.143 0.000 2.179 65 G HA2 -0.242 3.538 3.960 -0.301 0.000 0.260 65 G HA3 -0.242 3.538 3.960 -0.301 0.000 0.260 65 G C -0.011 174.943 174.900 0.090 0.000 0.977 65 G CA 0.023 45.175 45.100 0.087 0.000 0.641 65 G HN 0.420 nan 8.290 nan 0.000 0.533 66 V N 3.089 123.087 119.914 0.139 0.000 2.384 66 V HA 0.446 4.386 4.120 -0.301 0.000 0.287 66 V C 0.323 176.547 176.094 0.217 0.000 1.020 66 V CA -0.734 61.652 62.300 0.144 0.000 0.850 66 V CB 1.682 33.588 31.823 0.137 0.000 0.987 66 V HN 0.481 nan 8.190 nan 0.000 0.436 67 D N 4.651 125.150 120.400 0.165 0.000 2.399 67 D HA 0.244 4.704 4.640 -0.301 0.000 0.241 67 D C -0.529 175.975 176.300 0.339 0.000 1.133 67 D CA 0.091 54.206 54.000 0.190 0.000 0.890 67 D CB 1.500 42.334 40.800 0.056 0.000 1.201 67 D HN 0.356 nan 8.370 nan 0.000 0.432 68 F N -1.317 118.697 119.950 0.106 0.000 2.745 68 F HA 0.701 5.087 4.527 -0.236 0.000 0.316 68 F C -1.853 174.055 175.800 0.180 0.000 1.155 68 F CA -1.606 56.488 58.000 0.157 0.000 0.937 68 F CB 1.082 40.214 39.000 0.219 0.000 1.361 68 F HN 0.496 nan 8.300 nan 0.000 0.472 69 A N 1.494 124.326 122.820 0.020 0.000 2.304 69 A HA 0.725 4.865 4.320 -0.301 0.000 0.323 69 A C -2.152 175.423 177.584 -0.015 0.000 1.195 69 A CA -0.596 51.396 52.037 -0.076 0.000 0.826 69 A CB 0.495 19.519 19.000 0.040 0.000 1.184 69 A HN 1.063 nan 8.150 nan 0.000 0.496 70 Y N 1.398 121.524 120.300 -0.289 0.000 2.524 70 Y HA 0.640 5.018 4.550 -0.288 0.000 0.347 70 Y C -0.472 175.322 175.900 -0.177 0.000 1.005 70 Y CA -0.722 57.271 58.100 -0.179 0.000 1.025 70 Y CB 2.178 40.442 38.460 -0.327 0.000 1.275 70 Y HN 0.552 nan 8.280 nan 0.000 0.460 71 S N 5.159 120.433 115.700 -0.711 0.000 2.482 71 S HA 0.572 4.862 4.470 -0.301 0.000 0.303 71 S C -0.780 173.222 174.600 -0.996 0.000 1.091 71 S CA -0.777 57.036 58.200 -0.646 0.000 1.057 71 S CB 0.986 63.972 63.200 -0.357 0.000 1.031 71 S HN 0.662 nan 8.310 nan 0.000 0.485 72 L N 2.195 123.030 121.223 -0.646 0.000 2.473 72 L HA 0.197 4.357 4.340 -0.301 0.000 0.268 72 L C 1.820 178.486 176.870 -0.340 0.000 1.215 72 L CA -0.350 54.233 54.840 -0.428 0.000 0.823 72 L CB 0.225 42.140 42.059 -0.241 0.000 1.099 72 L HN 0.895 nan 8.230 nan 0.000 0.483 73 A N 1.222 123.886 122.820 -0.261 0.000 1.948 73 A HA -0.247 3.892 4.320 -0.301 0.000 0.220 73 A C 1.871 179.185 177.584 -0.450 0.000 1.177 73 A CA 1.960 53.788 52.037 -0.350 0.000 0.636 73 A CB -0.631 18.098 19.000 -0.452 0.000 0.815 73 A HN 0.976 nan 8.150 nan 0.000 0.449 74 D N -1.591 118.570 120.400 -0.399 0.000 2.263 74 D HA 0.089 4.549 4.640 -0.301 0.000 0.208 74 D C 1.296 177.471 176.300 -0.209 0.000 0.971 74 D CA 1.788 55.601 54.000 -0.311 0.000 0.867 74 D CB -0.473 40.184 40.800 -0.238 0.000 0.929 74 D HN 0.930 nan 8.370 nan 0.000 0.492 75 G N -0.791 107.883 108.800 -0.211 0.000 2.231 75 G HA2 -0.213 3.566 3.960 -0.301 0.000 0.206 75 G HA3 -0.213 3.566 3.960 -0.301 0.000 0.206 75 G C 0.364 175.161 174.900 -0.171 0.000 0.996 75 G CA 0.188 45.189 45.100 -0.165 0.000 0.645 75 G HN 0.435 nan 8.290 nan 0.000 0.498 76 T N 2.273 116.709 114.554 -0.196 0.000 2.867 76 T HA 0.404 4.573 4.350 -0.301 0.000 0.297 76 T C 0.282 174.857 174.700 -0.208 0.000 0.989 76 T CA 0.517 62.502 62.100 -0.192 0.000 1.159 76 T CB 0.954 69.690 68.868 -0.221 0.000 0.928 76 T HN 0.426 nan 8.240 nan 0.000 0.538 77 E N 2.823 122.926 120.200 -0.162 0.000 2.259 77 E HA 0.486 4.655 4.350 -0.301 0.000 0.281 77 E C -0.350 176.168 176.600 -0.137 0.000 1.027 77 E CA -0.414 55.895 56.400 -0.153 0.000 0.838 77 E CB 0.923 30.561 29.700 -0.102 0.000 1.066 77 E HN 0.458 nan 8.360 nan 0.000 0.401 78 L N 1.610 122.745 121.223 -0.147 0.000 2.333 78 L HA 0.599 4.759 4.340 -0.301 0.000 0.263 78 L C -0.115 176.717 176.870 -0.064 0.000 1.014 78 L CA -0.952 53.827 54.840 -0.101 0.000 0.820 78 L CB 2.202 44.148 42.059 -0.188 0.000 1.352 78 L HN 0.585 nan 8.230 nan 0.000 0.421 79 T N -1.654 112.907 114.554 0.010 0.000 2.893 79 T HA 0.913 5.083 4.350 -0.301 0.000 0.291 79 T C -0.264 174.465 174.700 0.048 0.000 1.028 79 T CA -0.480 61.604 62.100 -0.027 0.000 0.995 79 T CB 2.410 71.254 68.868 -0.041 0.000 1.051 79 T HN 0.976 nan 8.240 nan 0.000 0.470 80 G N 0.510 109.231 108.800 -0.131 0.000 2.428 80 G HA2 0.605 4.384 3.960 -0.301 0.000 0.305 80 G HA3 0.605 4.384 3.960 -0.301 0.000 0.305 80 G C -1.527 173.057 174.900 -0.527 0.000 1.260 80 G CA -0.718 44.035 45.100 -0.579 0.000 0.853 80 G HN 0.922 nan 8.290 nan 0.000 0.480 81 T N -0.034 113.987 114.554 -0.889 0.000 3.105 81 T HA 0.468 4.638 4.350 -0.301 0.000 0.321 81 T C -1.665 172.721 174.700 -0.522 0.000 1.135 81 T CA -0.259 61.629 62.100 -0.354 0.000 1.053 81 T CB 1.475 70.227 68.868 -0.195 0.000 1.133 81 T HN 0.482 nan 8.240 nan 0.000 0.463 82 W N 2.462 123.627 121.300 -0.225 0.000 2.438 82 W HA 0.585 5.105 4.660 -0.234 0.000 0.324 82 W C 0.720 177.141 176.519 -0.163 0.000 1.119 82 W CA -0.335 56.834 57.345 -0.294 0.000 1.221 82 W CB 1.504 30.617 29.460 -0.578 0.000 1.253 82 W HN 0.766 nan 8.180 nan 0.000 0.555 83 T N 0.327 114.953 114.554 0.121 0.000 2.901 83 T HA 0.694 4.863 4.350 -0.301 0.000 0.293 83 T C -1.073 173.670 174.700 0.071 0.000 1.084 83 T CA -1.131 61.018 62.100 0.081 0.000 1.008 83 T CB 1.806 70.694 68.868 0.034 0.000 1.170 83 T HN 0.266 nan 8.240 nan 0.000 0.509 84 M N 1.572 121.216 119.600 0.072 0.000 2.149 84 M HA 0.529 4.828 4.480 -0.301 0.000 0.342 84 M C -1.010 175.336 176.300 0.077 0.000 1.068 84 M CA -0.252 55.094 55.300 0.077 0.000 0.991 84 M CB 0.736 33.406 32.600 0.117 0.000 1.596 84 M HN 0.769 nan 8.290 nan 0.000 0.439 85 E N 3.161 123.406 120.200 0.075 0.000 2.325 85 E HA 0.544 4.714 4.350 -0.301 0.000 0.248 85 E C 0.035 176.676 176.600 0.067 0.000 0.912 85 E CA -0.137 56.299 56.400 0.061 0.000 0.782 85 E CB 1.108 30.836 29.700 0.046 0.000 1.264 85 E HN 1.027 nan 8.360 nan 0.000 0.417 86 G N 3.919 112.758 108.800 0.065 0.000 2.314 86 G HA2 -0.343 3.437 3.960 -0.301 0.000 0.292 86 G HA3 -0.343 3.437 3.960 -0.301 0.000 0.292 86 G C 0.298 175.244 174.900 0.078 0.000 1.059 86 G CA 0.340 45.477 45.100 0.061 0.000 0.982 86 G HN 0.721 nan 8.290 nan 0.000 0.505 87 N N -2.143 116.620 118.700 0.106 0.000 2.900 87 N HA -0.164 4.396 4.740 -0.301 0.000 0.240 87 N C 0.558 176.206 175.510 0.230 0.000 0.953 87 N CA 2.172 55.306 53.050 0.141 0.000 0.950 87 N CB -0.738 37.792 38.487 0.071 0.000 1.102 87 N HN 0.905 nan 8.380 nan 0.000 0.593 88 K N 0.220 120.744 120.400 0.206 0.000 2.221 88 K HA 0.581 4.720 4.320 -0.301 0.000 0.243 88 K C 0.007 176.693 176.600 0.144 0.000 0.968 88 K CA -0.688 55.744 56.287 0.242 0.000 0.846 88 K CB 1.700 34.282 32.500 0.137 0.000 1.141 88 K HN -0.058 nan 8.250 nan 0.000 0.434 89 L N 2.378 123.613 121.223 0.020 0.000 2.272 89 L HA 0.356 4.515 4.340 -0.301 0.000 0.289 89 L C -0.883 176.109 176.870 0.204 0.000 1.032 89 L CA -0.959 53.827 54.840 -0.089 0.000 0.810 89 L CB 1.528 43.215 42.059 -0.620 0.000 1.205 89 L HN 0.259 nan 8.230 nan 0.000 0.422 90 V N 2.773 122.825 119.914 0.230 0.000 2.384 90 V HA 0.544 4.483 4.120 -0.301 0.000 0.287 90 V C 0.475 176.553 176.094 -0.026 0.000 1.020 90 V CA -0.525 61.853 62.300 0.130 0.000 0.850 90 V CB 1.582 33.427 31.823 0.036 0.000 0.987 90 V HN 0.839 nan 8.190 nan 0.000 0.436 91 G N 3.959 112.527 108.800 -0.387 0.000 2.370 91 G HA2 0.602 4.381 3.960 -0.301 0.000 0.317 91 G HA3 0.602 4.381 3.960 -0.301 0.000 0.317 91 G C -0.630 173.837 174.900 -0.722 0.000 1.162 91 G CA -0.652 43.831 45.100 -1.028 0.000 0.922 91 G HN 0.653 nan 8.290 nan 0.000 0.454 92 K N 2.199 122.050 120.400 -0.915 0.000 2.316 92 K HA 0.491 4.630 4.320 -0.301 0.000 0.267 92 K C -1.276 174.736 176.600 -0.980 0.000 1.025 92 K CA -0.307 55.605 56.287 -0.626 0.000 0.896 92 K CB 1.492 33.759 32.500 -0.389 0.000 1.124 92 K HN 0.364 nan 8.250 nan 0.000 0.451 93 F N 1.107 120.900 119.950 -0.262 0.000 2.593 93 F HA 0.508 4.846 4.527 -0.315 0.000 0.320 93 F C 0.074 175.784 175.800 -0.149 0.000 1.060 93 F CA -0.888 56.964 58.000 -0.247 0.000 0.940 93 F CB 1.953 40.777 39.000 -0.293 0.000 1.268 93 F HN 0.092 nan 8.300 nan 0.000 0.475 94 K N 1.082 121.531 120.400 0.083 0.000 2.422 94 K HA 0.483 4.623 4.320 -0.301 0.000 0.251 94 K C -0.835 175.781 176.600 0.027 0.000 0.933 94 K CA -1.015 55.294 56.287 0.037 0.000 0.798 94 K CB 2.425 34.921 32.500 -0.006 0.000 1.238 94 K HN 0.541 nan 8.250 nan 0.000 0.428 95 R N 1.511 122.025 120.500 0.024 0.000 2.442 95 R HA 0.049 4.209 4.340 -0.301 0.000 0.291 95 R C 1.118 177.406 176.300 -0.020 0.000 1.069 95 R CA -0.212 55.877 56.100 -0.018 0.000 1.022 95 R CB 0.701 30.997 30.300 -0.006 0.000 0.976 95 R HN 0.386 nan 8.270 nan 0.000 0.443 96 V N 2.901 122.793 119.914 -0.038 0.000 2.427 96 V HA -0.258 3.682 4.120 -0.301 0.000 0.248 96 V C 1.766 177.844 176.094 -0.028 0.000 1.051 96 V CA 2.183 64.464 62.300 -0.032 0.000 1.048 96 V CB -0.570 31.230 31.823 -0.039 0.000 0.666 96 V HN 0.849 nan 8.190 nan 0.000 0.456 97 D N 1.674 122.053 120.400 -0.034 0.000 2.077 97 D HA -0.237 4.223 4.640 -0.301 0.000 0.196 97 D C 1.597 177.888 176.300 -0.016 0.000 0.986 97 D CA 2.147 56.131 54.000 -0.028 0.000 0.829 97 D CB -1.001 39.777 40.800 -0.036 0.000 0.983 97 D HN 0.710 nan 8.370 nan 0.000 0.453 98 N N -1.582 117.114 118.700 -0.006 0.000 2.236 98 N HA 0.119 4.678 4.740 -0.301 0.000 0.196 98 N C 1.345 176.859 175.510 0.006 0.000 1.114 98 N CA 0.340 53.392 53.050 0.003 0.000 0.859 98 N CB 0.561 39.058 38.487 0.017 0.000 0.982 98 N HN 0.336 nan 8.380 nan 0.000 0.493 99 G N 1.249 110.052 108.800 0.006 0.000 2.175 99 G HA2 -0.344 3.435 3.960 -0.301 0.000 0.265 99 G HA3 -0.344 3.435 3.960 -0.301 0.000 0.265 99 G C -0.178 174.729 174.900 0.012 0.000 0.979 99 G CA 0.409 45.510 45.100 0.002 0.000 0.663 99 G HN 0.436 nan 8.290 nan 0.000 0.533 100 K N 1.063 121.488 120.400 0.043 0.000 2.237 100 K HA 0.415 4.554 4.320 -0.301 0.000 0.270 100 K C 0.793 177.451 176.600 0.097 0.000 1.015 100 K CA -0.045 56.271 56.287 0.048 0.000 0.949 100 K CB 0.638 33.166 32.500 0.047 0.000 0.976 100 K HN 0.663 nan 8.250 nan 0.000 0.472 101 E N 2.513 122.742 120.200 0.049 0.000 2.354 101 E HA 0.236 4.406 4.350 -0.301 0.000 0.269 101 E C -0.921 175.789 176.600 0.183 0.000 1.036 101 E CA -0.539 55.902 56.400 0.069 0.000 0.876 101 E CB 0.840 30.546 29.700 0.010 0.000 1.009 101 E HN 0.356 nan 8.360 nan 0.000 0.416 102 L N 3.969 125.292 121.223 0.168 0.000 2.406 102 L HA 0.432 4.592 4.340 -0.301 0.000 0.272 102 L C -1.510 175.434 176.870 0.124 0.000 0.980 102 L CA -0.928 54.031 54.840 0.199 0.000 0.831 102 L CB 1.172 43.282 42.059 0.085 0.000 1.253 102 L HN 0.640 nan 8.230 nan 0.000 0.406 103 I N 4.182 124.826 120.570 0.123 0.000 2.412 103 I HA 0.644 4.634 4.170 -0.301 0.000 0.296 103 I C 0.179 176.377 176.117 0.135 0.000 0.987 103 I CA -0.454 60.888 61.300 0.069 0.000 1.180 103 I CB 1.619 39.649 38.000 0.050 0.000 1.340 103 I HN 0.691 nan 8.210 nan 0.000 0.455 104 A N 6.448 129.322 122.820 0.091 0.000 2.371 104 A HA 0.818 4.957 4.320 -0.301 0.000 0.311 104 A C -1.013 176.669 177.584 0.163 0.000 1.068 104 A CA -0.490 51.682 52.037 0.226 0.000 0.744 104 A CB 1.639 20.795 19.000 0.260 0.000 1.239 104 A HN 0.401 nan 8.150 nan 0.000 0.435 105 V N 2.357 122.384 119.914 0.188 0.000 2.656 105 V HA 0.569 4.508 4.120 -0.301 0.000 0.307 105 V C -0.167 176.009 176.094 0.137 0.000 1.051 105 V CA -0.636 61.766 62.300 0.170 0.000 0.893 105 V CB 1.918 33.796 31.823 0.093 0.000 0.999 105 V HN 0.943 nan 8.190 nan 0.000 0.426 106 R N 2.711 123.276 120.500 0.109 0.000 2.437 106 R HA 0.689 4.848 4.340 -0.301 0.000 0.310 106 R C -0.745 175.633 176.300 0.129 0.000 0.955 106 R CA -0.517 55.580 56.100 -0.004 0.000 0.851 106 R CB 2.440 32.580 30.300 -0.267 0.000 1.161 106 R HN 0.841 nan 8.270 nan 0.000 0.446 107 E N 3.270 123.539 120.200 0.114 0.000 2.408 107 E HA 0.349 4.519 4.350 -0.301 0.000 0.275 107 E C -1.008 175.586 176.600 -0.011 0.000 0.935 107 E CA -0.830 55.638 56.400 0.113 0.000 0.775 107 E CB 1.620 31.356 29.700 0.060 0.000 1.277 107 E HN 0.275 nan 8.360 nan 0.000 0.455 108 I N 2.276 122.781 120.570 -0.108 0.000 2.359 108 I HA 0.242 4.232 4.170 -0.301 0.000 0.294 108 I C -0.124 175.955 176.117 -0.063 0.000 0.987 108 I CA -0.350 60.857 61.300 -0.155 0.000 1.225 108 I CB 1.130 38.983 38.000 -0.246 0.000 1.366 108 I HN 0.350 nan 8.210 nan 0.000 0.466 109 S N 4.718 120.404 115.700 -0.023 0.000 2.745 109 S HA 0.644 4.933 4.470 -0.301 0.000 0.283 109 S C 0.458 175.072 174.600 0.023 0.000 1.170 109 S CA 0.289 58.489 58.200 -0.000 0.000 1.119 109 S CB 0.534 63.737 63.200 0.005 0.000 1.035 109 S HN 1.170 nan 8.310 nan 0.000 0.483 110 G N 5.478 114.289 108.800 0.018 0.000 2.620 110 G HA2 -0.385 3.395 3.960 -0.301 0.000 0.315 110 G HA3 -0.385 3.395 3.960 -0.301 0.000 0.315 110 G C 0.405 175.340 174.900 0.058 0.000 1.179 110 G CA 0.747 45.865 45.100 0.030 0.000 0.971 110 G HN 1.364 nan 8.290 nan 0.000 0.544 111 N N 0.589 119.340 118.700 0.085 0.000 2.275 111 N HA 0.396 4.955 4.740 -0.301 0.000 0.236 111 N C 0.106 175.779 175.510 0.270 0.000 1.154 111 N CA 0.132 53.268 53.050 0.143 0.000 0.866 111 N CB 0.587 39.122 38.487 0.081 0.000 1.093 111 N HN 0.659 nan 8.380 nan 0.000 0.515 112 E N 0.754 121.086 120.200 0.220 0.000 2.244 112 E HA 0.331 4.501 4.350 -0.301 0.000 0.266 112 E C -1.428 175.228 176.600 0.093 0.000 0.914 112 E CA -1.039 55.514 56.400 0.255 0.000 0.794 112 E CB 2.817 32.597 29.700 0.133 0.000 1.210 112 E HN 0.132 nan 8.360 nan 0.000 0.414 113 L N 3.305 124.514 121.223 -0.024 0.000 2.282 113 L HA 0.358 4.518 4.340 -0.301 0.000 0.288 113 L C -1.159 175.697 176.870 -0.025 0.000 1.033 113 L CA -0.722 53.933 54.840 -0.309 0.000 0.807 113 L CB 0.563 42.037 42.059 -0.976 0.000 1.209 113 L HN 0.399 nan 8.230 nan 0.000 0.423 114 I N 4.740 125.285 120.570 -0.042 0.000 2.336 114 I HA 0.319 4.309 4.170 -0.301 0.000 0.292 114 I C -0.197 175.907 176.117 -0.021 0.000 0.991 114 I CA -0.181 61.115 61.300 -0.006 0.000 1.227 114 I CB 1.213 39.204 38.000 -0.015 0.000 1.366 114 I HN 0.699 nan 8.210 nan 0.000 0.466 115 Q N 4.992 124.779 119.800 -0.021 0.000 2.357 115 Q HA 0.462 4.622 4.340 -0.301 0.000 0.266 115 Q C -1.207 174.664 176.000 -0.216 0.000 1.021 115 Q CA -0.352 55.395 55.803 -0.093 0.000 0.784 115 Q CB 1.368 30.071 28.738 -0.060 0.000 1.243 115 Q HN 0.712 nan 8.270 nan 0.000 0.465 116 T N 3.612 118.078 114.554 -0.148 0.000 2.859 116 T HA 0.485 4.654 4.350 -0.301 0.000 0.281 116 T C -1.298 173.342 174.700 -0.100 0.000 1.005 116 T CA -0.250 61.761 62.100 -0.148 0.000 1.025 116 T CB 0.524 69.371 68.868 -0.034 0.000 0.977 116 T HN 0.337 nan 8.240 nan 0.000 0.458 117 Y N 1.520 121.715 120.300 -0.175 0.000 2.446 117 Y HA 0.591 4.956 4.550 -0.308 0.000 0.345 117 Y C 0.702 176.560 175.900 -0.070 0.000 0.984 117 Y CA -1.514 56.469 58.100 -0.195 0.000 1.058 117 Y CB 1.914 40.022 38.460 -0.586 0.000 1.220 117 Y HN 0.700 nan 8.280 nan 0.000 0.455 118 T N 0.081 114.806 114.554 0.285 0.000 2.841 118 T HA 0.688 4.858 4.350 -0.301 0.000 0.283 118 T C -1.739 173.229 174.700 0.447 0.000 1.000 118 T CA -0.785 61.496 62.100 0.300 0.000 0.977 118 T CB 1.677 70.649 68.868 0.173 0.000 0.979 118 T HN 0.533 nan 8.240 nan 0.000 0.446 119 Y N 1.699 122.180 120.300 0.303 0.000 2.348 119 Y HA 0.358 4.728 4.550 -0.300 0.000 0.321 119 Y C -0.336 175.614 175.900 0.083 0.000 1.163 119 Y CA -0.742 57.467 58.100 0.182 0.000 1.070 119 Y CB 1.244 39.813 38.460 0.181 0.000 1.250 119 Y HN 0.878 nan 8.280 nan 0.000 0.425 120 E N 4.252 124.162 120.200 -0.484 0.000 2.328 120 E HA -0.238 3.932 4.350 -0.301 0.000 0.233 120 E C 1.059 177.568 176.600 -0.151 0.000 1.219 120 E CA 1.726 57.877 56.400 -0.416 0.000 0.717 120 E CB -1.451 27.851 29.700 -0.663 0.000 1.210 120 E HN 1.507 nan 8.360 nan 0.000 0.381 121 G N -2.126 106.644 108.800 -0.050 0.000 2.159 121 G HA2 -0.328 3.451 3.960 -0.301 0.000 0.256 121 G HA3 -0.328 3.451 3.960 -0.301 0.000 0.256 121 G C 0.240 175.176 174.900 0.061 0.000 0.977 121 G CA 0.191 45.294 45.100 0.004 0.000 0.652 121 G HN 0.385 nan 8.290 nan 0.000 0.531 122 V N 0.824 120.816 119.914 0.131 0.000 2.540 122 V HA 0.629 4.569 4.120 -0.301 0.000 0.302 122 V C 0.238 176.506 176.094 0.289 0.000 1.035 122 V CA -0.789 61.632 62.300 0.201 0.000 0.873 122 V CB 1.921 33.890 31.823 0.244 0.000 0.992 122 V HN 0.418 nan 8.190 nan 0.000 0.428 123 E N 3.314 123.638 120.200 0.207 0.000 2.214 123 E HA 0.795 4.965 4.350 -0.301 0.000 0.274 123 E C -0.792 175.896 176.600 0.148 0.000 0.977 123 E CA -0.520 55.980 56.400 0.167 0.000 0.827 123 E CB 2.022 31.779 29.700 0.096 0.000 1.130 123 E HN 0.848 nan 8.360 nan 0.000 0.394 124 A N 3.495 126.334 122.820 0.030 0.000 2.539 124 A HA 0.633 4.773 4.320 -0.301 0.000 0.296 124 A C -1.361 176.135 177.584 -0.147 0.000 1.073 124 A CA -0.825 51.195 52.037 -0.028 0.000 0.700 124 A CB 1.579 20.553 19.000 -0.044 0.000 1.296 124 A HN 0.597 nan 8.150 nan 0.000 0.405 125 K N 0.867 121.180 120.400 -0.145 0.000 2.426 125 K HA 0.649 4.789 4.320 -0.301 0.000 0.251 125 K C -1.097 175.333 176.600 -0.284 0.000 0.941 125 K CA -0.695 55.471 56.287 -0.201 0.000 0.808 125 K CB 2.820 35.251 32.500 -0.115 0.000 1.265 125 K HN 0.665 nan 8.250 nan 0.000 0.432 126 R N 2.190 122.484 120.500 -0.342 0.000 2.513 126 R HA 0.464 4.624 4.340 -0.301 0.000 0.301 126 R C -0.904 175.209 176.300 -0.311 0.000 0.968 126 R CA -0.886 54.952 56.100 -0.437 0.000 0.872 126 R CB 1.203 31.152 30.300 -0.584 0.000 1.177 126 R HN 0.433 nan 8.270 nan 0.000 0.444 127 I N 3.287 123.643 120.570 -0.357 0.000 2.404 127 I HA 0.385 4.374 4.170 -0.301 0.000 0.293 127 I C -0.712 175.242 176.117 -0.272 0.000 0.992 127 I CA -0.326 60.869 61.300 -0.175 0.000 1.149 127 I CB 1.042 38.987 38.000 -0.091 0.000 1.315 127 I HN 0.348 nan 8.210 nan 0.000 0.446 128 F N 4.422 124.363 119.950 -0.015 0.000 2.508 128 F HA 0.581 4.942 4.527 -0.278 0.000 0.325 128 F C 0.275 176.212 175.800 0.228 0.000 1.090 128 F CA -0.864 57.194 58.000 0.096 0.000 0.945 128 F CB 1.479 40.549 39.000 0.116 0.000 1.156 128 F HN 0.208 nan 8.300 nan 0.000 0.463 129 K N 1.170 121.805 120.400 0.391 0.000 2.123 129 K HA 0.385 4.525 4.320 -0.301 0.000 0.259 129 K C -0.642 176.152 176.600 0.324 0.000 0.960 129 K CA -1.247 55.230 56.287 0.316 0.000 0.872 129 K CB 1.621 34.210 32.500 0.149 0.000 1.079 129 K HN 0.306 nan 8.250 nan 0.000 0.440 130 K N 2.856 123.329 120.400 0.121 0.000 2.339 130 K HA 0.042 4.182 4.320 -0.301 0.000 0.286 130 K C -0.435 176.045 176.600 -0.200 0.000 1.050 130 K CA 0.638 56.711 56.287 -0.356 0.000 0.956 130 K CB 0.294 32.495 32.500 -0.498 0.000 0.990 130 K HN 0.552 nan 8.250 nan 0.000 0.475 131 E N 0.000 120.065 120.200 -0.225 0.000 2.725 131 E HA 0.000 4.170 4.350 -0.301 0.000 0.291 131 E CA 0.000 56.310 56.400 -0.150 0.000 0.976 131 E CB 0.000 29.611 29.700 -0.148 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440