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 2w9s_1_D DATA FIRST_RESID 1 DATA SEQUENCE TLSIIVAHDK QRVIGYQNQL PWHLPNDLKH IKQLTTGNTL VMARKTFESI DATA SEQUENCE GKPLPNRRNV VLTNQASFHH EGVDVINSLD EIKELSGHVF IFGGQTLYEA DATA SEQUENCE MIDQVDDMYI TVIDGKFQGD TFFPPYTFED WEVESSVEGQ LDEKNTIPHT DATA SEQUENCE FLHLVRR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.677 174.700 -0.038 0.000 1.109 1 T CA 0.000 61.994 62.100 -0.176 0.000 1.349 1 T CB 0.000 68.545 68.868 -0.539 0.000 0.612 2 L N 2.841 124.072 121.223 0.013 0.000 2.305 2 L HA 0.851 5.191 4.340 0.001 0.000 0.284 2 L C -0.736 176.183 176.870 0.082 0.000 1.013 2 L CA 0.160 55.031 54.840 0.051 0.000 0.819 2 L CB 1.390 43.485 42.059 0.060 0.000 1.227 2 L HN 0.692 nan 8.230 nan 0.000 0.417 3 S N 5.237 120.963 115.700 0.044 0.000 2.526 3 S HA 0.628 5.098 4.470 0.001 0.000 0.293 3 S C -0.277 174.441 174.600 0.197 0.000 1.092 3 S CA -0.551 57.719 58.200 0.117 0.000 0.980 3 S CB 1.525 64.761 63.200 0.061 0.000 1.048 3 S HN 0.545 nan 8.310 nan 0.000 0.483 4 I N 2.584 123.307 120.570 0.255 0.000 2.575 4 I HA 0.359 4.530 4.170 0.001 0.000 0.285 4 I C -0.288 176.065 176.117 0.393 0.000 1.085 4 I CA -0.096 61.404 61.300 0.334 0.000 1.403 4 I CB 0.659 38.813 38.000 0.257 0.000 1.409 4 I HN 0.527 nan 8.210 nan 0.000 0.557 5 I N 7.000 127.835 120.570 0.442 0.000 2.499 5 I HA 0.581 4.751 4.170 0.001 0.000 0.288 5 I C -1.557 174.664 176.117 0.174 0.000 1.048 5 I CA -0.449 61.057 61.300 0.343 0.000 1.062 5 I CB 1.627 39.852 38.000 0.375 0.000 1.238 5 I HN 0.319 nan 8.210 nan 0.000 0.426 6 V N 6.775 126.669 119.914 -0.034 0.000 2.932 6 V HA 0.852 4.973 4.120 0.001 0.000 0.307 6 V C -0.957 175.040 176.094 -0.162 0.000 1.147 6 V CA -0.258 61.920 62.300 -0.204 0.000 0.951 6 V CB 2.142 33.494 31.823 -0.786 0.000 1.031 6 V HN 0.837 nan 8.190 nan 0.000 0.426 7 A N 4.309 127.097 122.820 -0.052 0.000 2.303 7 A HA 0.914 5.235 4.320 0.001 0.000 0.320 7 A C -0.866 176.768 177.584 0.083 0.000 1.192 7 A CA -0.204 51.818 52.037 -0.025 0.000 0.821 7 A CB 0.484 19.596 19.000 0.187 0.000 1.188 7 A HN 1.599 nan 8.150 nan 0.000 0.492 8 H N 0.244 119.240 119.070 -0.123 0.000 2.895 8 H HA 0.725 5.282 4.556 0.001 0.000 0.373 8 H C -0.565 174.639 175.328 -0.206 0.000 1.174 8 H CA -0.669 55.363 56.048 -0.027 0.000 1.144 8 H CB 1.038 30.792 29.762 -0.012 0.000 1.793 8 H HN 0.515 nan 8.280 nan 0.000 0.551 9 D N 0.620 121.114 120.400 0.157 0.000 2.469 9 D HA 0.107 4.747 4.640 0.001 0.000 0.278 9 D C 0.716 177.149 176.300 0.221 0.000 1.231 9 D CA -0.664 53.369 54.000 0.055 0.000 1.075 9 D CB 0.691 41.634 40.800 0.239 0.000 1.121 9 D HN 0.427 nan 8.370 nan 0.000 0.571 10 K N -1.150 119.319 120.400 0.115 0.000 2.211 10 K HA -0.100 4.220 4.320 0.001 0.000 0.203 10 K C 0.933 177.594 176.600 0.102 0.000 1.050 10 K CA 1.008 57.350 56.287 0.092 0.000 0.945 10 K CB -0.268 32.246 32.500 0.022 0.000 0.732 10 K HN 0.571 nan 8.250 nan 0.000 0.451 11 Q N 0.163 120.048 119.800 0.142 0.000 2.268 11 Q HA 0.299 4.639 4.340 0.001 0.000 0.289 11 Q C -0.569 175.559 176.000 0.213 0.000 0.893 11 Q CA -0.234 55.645 55.803 0.127 0.000 1.057 11 Q CB 0.651 29.460 28.738 0.120 0.000 1.173 11 Q HN 0.035 nan 8.270 nan 0.000 0.449 12 R N -1.036 119.565 120.500 0.169 0.000 3.932 12 R HA -0.177 4.163 4.340 0.001 0.000 0.318 12 R C -0.499 176.030 176.300 0.382 0.000 1.219 12 R CA 0.570 56.725 56.100 0.091 0.000 0.889 12 R CB -2.260 28.029 30.300 -0.019 0.000 1.309 12 R HN 0.241 nan 8.270 nan 0.000 0.537 13 V N 2.248 122.448 119.914 0.477 0.000 2.617 13 V HA -0.076 4.044 4.120 0.001 0.000 0.304 13 V C 1.839 178.146 176.094 0.354 0.000 1.040 13 V CA 1.527 64.032 62.300 0.343 0.000 1.149 13 V CB 0.567 32.633 31.823 0.405 0.000 0.914 13 V HN 0.351 nan 8.190 nan 0.000 0.487 14 I N 1.679 122.338 120.570 0.149 0.000 4.327 14 I HA 0.696 4.866 4.170 0.001 0.000 0.331 14 I C 0.657 176.774 176.117 0.000 0.000 1.348 14 I CA 0.190 61.611 61.300 0.201 0.000 1.152 14 I CB 0.733 38.882 38.000 0.248 0.000 1.151 14 I HN 0.650 nan 8.210 nan 0.000 0.410 15 G N 0.708 109.439 108.800 -0.116 0.000 2.466 15 G HA2 0.410 4.370 3.960 0.001 0.000 0.291 15 G HA3 0.410 4.370 3.960 0.001 0.000 0.291 15 G C -2.587 172.245 174.900 -0.114 0.000 1.460 15 G CA -0.542 44.453 45.100 -0.174 0.000 0.791 15 G HN 0.091 nan 8.290 nan 0.000 0.505 16 Y N 0.634 120.808 120.300 -0.210 0.000 2.346 16 Y HA 0.498 5.048 4.550 0.001 0.000 0.332 16 Y C 0.583 176.412 175.900 -0.118 0.000 0.985 16 Y CA -0.371 57.645 58.100 -0.141 0.000 1.112 16 Y CB 1.538 39.940 38.460 -0.097 0.000 1.170 16 Y HN 0.811 nan 8.280 nan 0.000 0.447 17 Q N 5.926 125.330 119.800 -0.660 0.000 2.423 17 Q HA -0.380 3.961 4.340 0.001 0.000 0.332 17 Q C -0.117 175.748 176.000 -0.226 0.000 1.355 17 Q CA 1.009 56.545 55.803 -0.446 0.000 0.947 17 Q CB -1.118 27.313 28.738 -0.511 0.000 1.189 17 Q HN 0.955 nan 8.270 nan 0.000 0.418 18 N N -0.991 117.598 118.700 -0.186 0.000 2.693 18 N HA -0.227 4.513 4.740 0.001 0.000 0.249 18 N C -0.150 175.281 175.510 -0.132 0.000 1.119 18 N CA 1.692 54.662 53.050 -0.134 0.000 0.717 18 N CB -0.450 37.976 38.487 -0.102 0.000 1.071 18 N HN 0.706 nan 8.380 nan 0.000 0.555 19 Q N -0.020 119.694 119.800 -0.144 0.000 2.399 19 Q HA 0.602 4.942 4.340 0.001 0.000 0.276 19 Q C -0.601 175.232 176.000 -0.279 0.000 1.098 19 Q CA -0.726 54.976 55.803 -0.168 0.000 0.827 19 Q CB 1.484 30.155 28.738 -0.112 0.000 1.386 19 Q HN 0.218 nan 8.270 nan 0.000 0.443 20 L N 4.319 125.289 121.223 -0.421 0.000 2.265 20 L HA 0.256 4.597 4.340 0.001 0.000 0.288 20 L C -1.741 174.607 176.870 -0.870 0.000 1.058 20 L CA -1.670 52.660 54.840 -0.851 0.000 0.809 20 L CB 0.939 42.387 42.059 -1.018 0.000 1.179 20 L HN 0.618 nan 8.230 nan 0.000 0.429 21 P HA -0.139 nan 4.420 nan 0.000 0.216 21 P C -0.472 176.416 177.300 -0.687 0.000 1.150 21 P CA 0.976 63.624 63.100 -0.753 0.000 0.837 21 P CB 0.071 31.260 31.700 -0.852 0.000 0.786 22 W N -1.121 119.860 121.300 -0.532 0.000 2.436 22 W HA 0.558 5.218 4.660 0.000 0.000 0.347 22 W C -0.260 176.195 176.519 -0.105 0.000 1.136 22 W CA -0.987 56.169 57.345 -0.313 0.000 1.286 22 W CB -0.187 29.112 29.460 -0.268 0.000 1.253 22 W HN -0.109 nan 8.180 nan 0.000 0.617 23 H N 2.634 121.746 119.070 0.070 0.000 2.762 23 H HA 0.485 5.042 4.556 0.000 0.000 0.310 23 H C -1.740 173.641 175.328 0.089 0.000 1.004 23 H CA -1.075 54.989 56.048 0.026 0.000 1.267 23 H CB 0.949 30.701 29.762 -0.018 0.000 1.437 23 H HN 0.495 nan 8.280 nan 0.000 0.498 24 L N 8.932 129.980 121.223 -0.292 0.000 2.454 24 L HA 0.398 4.739 4.340 0.001 0.000 0.258 24 L C -2.102 174.589 176.870 -0.297 0.000 1.025 24 L CA -2.355 52.328 54.840 -0.262 0.000 0.901 24 L CB 1.732 43.691 42.059 -0.168 0.000 1.210 24 L HN 0.528 nan 8.230 nan 0.000 0.457 25 P HA -0.133 nan 4.420 nan 0.000 0.217 25 P C 0.948 178.216 177.300 -0.053 0.000 1.151 25 P CA 1.237 64.231 63.100 -0.177 0.000 0.849 25 P CB 0.348 31.983 31.700 -0.108 0.000 0.787 26 N N -0.834 117.854 118.700 -0.021 0.000 2.223 26 N HA -0.160 4.581 4.740 0.001 0.000 0.185 26 N C 1.492 177.117 175.510 0.193 0.000 1.016 26 N CA 1.309 54.430 53.050 0.117 0.000 0.863 26 N CB -0.898 37.764 38.487 0.292 0.000 0.983 26 N HN 0.222 nan 8.380 nan 0.000 0.429 27 D N 0.384 120.869 120.400 0.142 0.000 2.103 27 D HA -0.010 4.631 4.640 0.001 0.000 0.199 27 D C 2.060 178.461 176.300 0.168 0.000 0.978 27 D CA 0.602 54.748 54.000 0.244 0.000 0.829 27 D CB -0.023 40.858 40.800 0.136 0.000 0.981 27 D HN 0.116 nan 8.370 nan 0.000 0.464 28 L N 0.119 121.385 121.223 0.072 0.000 2.013 28 L HA -0.208 4.132 4.340 0.001 0.000 0.212 28 L C 2.486 179.372 176.870 0.026 0.000 1.073 28 L CA 1.448 56.316 54.840 0.047 0.000 0.753 28 L CB -0.583 41.485 42.059 0.015 0.000 0.890 28 L HN 0.054 nan 8.230 nan 0.000 0.432 29 K N -1.004 119.408 120.400 0.020 0.000 2.097 29 K HA -0.224 4.096 4.320 0.001 0.000 0.206 29 K C 2.115 178.693 176.600 -0.038 0.000 1.049 29 K CA 1.481 57.760 56.287 -0.013 0.000 0.933 29 K CB -0.361 32.133 32.500 -0.011 0.000 0.717 29 K HN 0.287 nan 8.250 nan 0.000 0.442 30 H N 1.194 120.179 119.070 -0.142 0.000 2.353 30 H HA -0.039 4.518 4.556 0.001 0.000 0.300 30 H C 1.780 176.987 175.328 -0.202 0.000 1.090 30 H CA 1.663 57.565 56.048 -0.243 0.000 1.327 30 H CB -0.111 29.458 29.762 -0.321 0.000 1.383 30 H HN 0.073 nan 8.280 nan 0.000 0.508 31 I N 0.334 120.816 120.570 -0.148 0.000 2.179 31 I HA -0.277 3.894 4.170 0.001 0.000 0.242 31 I C 2.693 178.645 176.117 -0.276 0.000 1.088 31 I CA 1.595 62.770 61.300 -0.208 0.000 1.357 31 I CB -0.354 37.658 38.000 0.021 0.000 1.051 31 I HN 0.296 nan 8.210 nan 0.000 0.409 32 K N 0.856 121.151 120.400 -0.176 0.000 2.063 32 K HA -0.252 4.069 4.320 0.001 0.000 0.208 32 K C 2.127 178.595 176.600 -0.220 0.000 1.048 32 K CA 1.743 57.927 56.287 -0.173 0.000 0.928 32 K CB -0.064 32.373 32.500 -0.105 0.000 0.713 32 K HN 0.398 nan 8.250 nan 0.000 0.442 33 Q N 0.253 119.914 119.800 -0.231 0.000 2.079 33 Q HA -0.095 4.245 4.340 0.001 0.000 0.200 33 Q C 2.255 178.073 176.000 -0.303 0.000 0.974 33 Q CA 1.282 56.949 55.803 -0.226 0.000 0.840 33 Q CB 0.023 28.646 28.738 -0.192 0.000 0.898 33 Q HN 0.320 nan 8.270 nan 0.000 0.430 34 L N -0.115 120.821 121.223 -0.478 0.000 2.131 34 L HA -0.095 4.246 4.340 0.001 0.000 0.206 34 L C 2.448 178.895 176.870 -0.704 0.000 1.087 34 L CA 1.526 55.996 54.840 -0.616 0.000 0.767 34 L CB -0.246 41.242 42.059 -0.952 0.000 0.917 34 L HN 0.371 nan 8.230 nan 0.000 0.441 35 T N -5.897 108.212 114.554 -0.742 0.000 3.014 35 T HA 0.055 4.405 4.350 0.001 0.000 0.250 35 T C 0.919 175.410 174.700 -0.350 0.000 1.060 35 T CA -0.154 61.497 62.100 -0.749 0.000 1.040 35 T CB -0.275 68.102 68.868 -0.818 0.000 0.971 35 T HN -0.026 nan 8.240 nan 0.000 0.497 36 T N 2.430 116.825 114.554 -0.264 0.000 2.871 36 T HA 0.407 4.758 4.350 0.001 0.000 0.296 36 T C 1.506 176.142 174.700 -0.108 0.000 0.998 36 T CA 1.123 63.127 62.100 -0.161 0.000 1.162 36 T CB 0.007 68.798 68.868 -0.129 0.000 0.947 36 T HN 0.821 nan 8.240 nan 0.000 0.536 37 G N 3.552 112.307 108.800 -0.075 0.000 2.184 37 G HA2 -0.274 3.687 3.960 0.001 0.000 0.264 37 G HA3 -0.274 3.687 3.960 0.001 0.000 0.264 37 G C 0.281 175.178 174.900 -0.005 0.000 0.975 37 G CA 0.447 45.527 45.100 -0.034 0.000 0.642 37 G HN 0.706 nan 8.290 nan 0.000 0.536 38 N N -1.131 117.562 118.700 -0.012 0.000 2.909 38 N HA 0.693 5.433 4.740 0.001 0.000 0.326 38 N C -0.530 175.005 175.510 0.042 0.000 1.368 38 N CA -0.201 52.888 53.050 0.065 0.000 0.797 38 N CB 0.820 39.412 38.487 0.174 0.000 1.150 38 N HN 0.056 nan 8.380 nan 0.000 0.550 39 T N 0.915 115.533 114.554 0.106 0.000 2.848 39 T HA 0.461 4.811 4.350 0.001 0.000 0.285 39 T C -1.009 173.742 174.700 0.085 0.000 0.995 39 T CA -0.530 61.605 62.100 0.058 0.000 0.970 39 T CB 0.615 69.520 68.868 0.062 0.000 0.976 39 T HN 0.157 nan 8.240 nan 0.000 0.441 40 L N 3.041 124.246 121.223 -0.029 0.000 2.309 40 L HA 0.720 5.061 4.340 0.001 0.000 0.282 40 L C -0.530 176.328 176.870 -0.020 0.000 1.036 40 L CA -1.142 53.665 54.840 -0.056 0.000 0.806 40 L CB 1.638 43.486 42.059 -0.353 0.000 1.220 40 L HN 0.300 nan 8.230 nan 0.000 0.429 41 V N 4.644 124.594 119.914 0.059 0.000 2.409 41 V HA 0.537 4.658 4.120 0.001 0.000 0.291 41 V C 0.016 176.157 176.094 0.078 0.000 1.020 41 V CA -0.445 61.879 62.300 0.041 0.000 0.848 41 V CB 1.546 33.398 31.823 0.050 0.000 0.990 41 V HN 0.814 nan 8.190 nan 0.000 0.430 42 M N 3.676 123.299 119.600 0.039 0.000 2.501 42 M HA 0.938 5.419 4.480 0.001 0.000 0.293 42 M C -0.346 175.945 176.300 -0.016 0.000 1.192 42 M CA -0.691 54.655 55.300 0.076 0.000 0.886 42 M CB 2.175 34.911 32.600 0.226 0.000 1.710 42 M HN 0.542 nan 8.290 nan 0.000 0.457 43 A N 2.197 124.993 122.820 -0.041 0.000 2.448 43 A HA 0.233 4.554 4.320 0.001 0.000 0.239 43 A C 1.099 178.645 177.584 -0.064 0.000 1.080 43 A CA 0.002 51.994 52.037 -0.076 0.000 0.779 43 A CB 0.245 19.198 19.000 -0.079 0.000 1.026 43 A HN 1.113 nan 8.150 nan 0.000 0.499 44 R N 0.446 120.863 120.500 -0.139 0.000 2.083 44 R HA -0.157 4.183 4.340 0.001 0.000 0.237 44 R C 1.697 178.014 176.300 0.028 0.000 1.137 44 R CA 2.081 58.083 56.100 -0.164 0.000 0.951 44 R CB -0.257 29.887 30.300 -0.261 0.000 0.851 44 R HN 0.812 nan 8.270 nan 0.000 0.434 45 K N -0.574 119.827 120.400 0.001 0.000 2.097 45 K HA -0.097 4.224 4.320 0.001 0.000 0.206 45 K C 2.054 178.667 176.600 0.022 0.000 1.049 45 K CA 1.891 58.186 56.287 0.014 0.000 0.933 45 K CB -0.118 32.371 32.500 -0.017 0.000 0.717 45 K HN 0.277 nan 8.250 nan 0.000 0.442 46 T N 1.327 115.900 114.554 0.032 0.000 2.674 46 T HA -0.174 4.177 4.350 0.001 0.000 0.265 46 T C 1.488 176.258 174.700 0.116 0.000 1.039 46 T CA 1.345 63.481 62.100 0.060 0.000 1.150 46 T CB -0.421 68.496 68.868 0.082 0.000 0.864 46 T HN 0.189 nan 8.240 nan 0.000 0.427 47 F N 1.950 121.909 119.950 0.016 0.000 2.091 47 F HA -0.161 4.367 4.527 0.001 0.000 0.299 47 F C 2.275 178.094 175.800 0.031 0.000 1.103 47 F CA 1.629 59.641 58.000 0.020 0.000 1.228 47 F CB -0.305 38.697 39.000 0.004 0.000 0.984 47 F HN 0.218 nan 8.300 nan 0.000 0.477 48 E N -1.052 119.177 120.200 0.049 0.000 2.152 48 E HA -0.170 4.181 4.350 0.001 0.000 0.192 48 E C 2.393 178.927 176.600 -0.110 0.000 0.983 48 E CA 1.001 57.376 56.400 -0.042 0.000 0.818 48 E CB -0.259 29.494 29.700 0.087 0.000 0.758 48 E HN 0.332 nan 8.360 nan 0.000 0.467 49 S N 0.453 116.107 115.700 -0.076 0.000 2.356 49 S HA -0.132 4.339 4.470 0.001 0.000 0.223 49 S C 1.924 176.456 174.600 -0.113 0.000 1.032 49 S CA 0.898 59.047 58.200 -0.083 0.000 1.005 49 S CB -0.120 63.038 63.200 -0.070 0.000 0.867 49 S HN 0.183 nan 8.310 nan 0.000 0.449 50 I N 0.354 120.843 120.570 -0.136 0.000 2.202 50 I HA 0.007 4.177 4.170 0.001 0.000 0.242 50 I C 2.068 178.053 176.117 -0.219 0.000 1.091 50 I CA 1.024 62.236 61.300 -0.147 0.000 1.368 50 I CB -0.557 37.374 38.000 -0.115 0.000 1.058 50 I HN 0.576 nan 8.210 nan 0.000 0.410 51 G N 1.397 109.970 108.800 -0.378 0.000 2.176 51 G HA2 -0.208 3.752 3.960 0.001 0.000 0.232 51 G HA3 -0.208 3.752 3.960 0.001 0.000 0.232 51 G C 0.196 174.879 174.900 -0.362 0.000 0.986 51 G CA 0.360 45.261 45.100 -0.332 0.000 0.643 51 G HN 0.470 nan 8.290 nan 0.000 0.522 52 K N -1.302 118.791 120.400 -0.513 0.000 2.685 52 K HA 0.525 4.845 4.320 0.001 0.000 0.290 52 K C -3.614 172.836 176.600 -0.250 0.000 1.018 52 K CA -1.426 54.666 56.287 -0.325 0.000 0.860 52 K CB 0.865 33.309 32.500 -0.094 0.000 1.498 52 K HN -0.004 nan 8.250 nan 0.000 0.390 53 P HA 0.290 nan 4.420 nan 0.000 0.274 53 P C -0.321 176.969 177.300 -0.016 0.000 1.237 53 P CA -0.524 62.630 63.100 0.091 0.000 0.793 53 P CB 0.412 32.149 31.700 0.061 0.000 0.977 54 L N 3.077 124.265 121.223 -0.059 0.000 2.331 54 L HA 0.344 4.685 4.340 0.001 0.000 0.278 54 L C -2.027 174.796 176.870 -0.079 0.000 1.106 54 L CA -2.011 52.774 54.840 -0.091 0.000 0.824 54 L CB 0.442 42.399 42.059 -0.170 0.000 1.142 54 L HN 0.202 nan 8.230 nan 0.000 0.443 55 P HA 0.137 nan 4.420 nan 0.000 0.274 55 P C -0.413 176.851 177.300 -0.061 0.000 1.237 55 P CA -0.253 62.819 63.100 -0.046 0.000 0.793 55 P CB 0.375 32.054 31.700 -0.035 0.000 0.977 56 N N -0.719 117.953 118.700 -0.047 0.000 2.741 56 N HA -0.184 4.556 4.740 0.001 0.000 0.250 56 N C -0.104 175.369 175.510 -0.062 0.000 1.115 56 N CA 1.133 54.154 53.050 -0.048 0.000 0.724 56 N CB -1.188 37.270 38.487 -0.048 0.000 1.090 56 N HN 0.676 nan 8.380 nan 0.000 0.558 57 R N -1.479 118.980 120.500 -0.068 0.000 2.733 57 R HA 0.451 4.791 4.340 0.001 0.000 0.272 57 R C -0.938 175.324 176.300 -0.064 0.000 1.029 57 R CA -0.990 55.066 56.100 -0.074 0.000 0.888 57 R CB 1.573 31.800 30.300 -0.121 0.000 1.251 57 R HN 0.070 nan 8.270 nan 0.000 0.464 58 R N 1.684 122.153 120.500 -0.051 0.000 2.267 58 R HA 0.228 4.569 4.340 0.001 0.000 0.319 58 R C -0.911 175.349 176.300 -0.067 0.000 1.067 58 R CA -0.191 55.883 56.100 -0.043 0.000 0.936 58 R CB 0.535 30.824 30.300 -0.019 0.000 1.006 58 R HN 0.579 nan 8.270 nan 0.000 0.452 59 N N 3.585 122.240 118.700 -0.075 0.000 2.426 59 N HA 0.214 4.954 4.740 0.001 0.000 0.275 59 N C -1.245 174.206 175.510 -0.099 0.000 1.019 59 N CA -0.421 52.568 53.050 -0.101 0.000 0.941 59 N CB 2.252 40.683 38.487 -0.094 0.000 1.123 59 N HN 0.211 nan 8.380 nan 0.000 0.486 60 V N 2.704 122.560 119.914 -0.096 0.000 2.531 60 V HA 0.346 4.466 4.120 0.001 0.000 0.301 60 V C -0.048 175.972 176.094 -0.124 0.000 1.034 60 V CA -0.756 61.490 62.300 -0.089 0.000 0.865 60 V CB 2.052 33.847 31.823 -0.045 0.000 0.995 60 V HN 0.299 nan 8.190 nan 0.000 0.424 61 V N 5.766 125.572 119.914 -0.180 0.000 2.459 61 V HA 0.498 4.619 4.120 0.001 0.000 0.295 61 V C -0.396 175.554 176.094 -0.240 0.000 1.029 61 V CA -0.662 61.477 62.300 -0.268 0.000 0.874 61 V CB 1.771 33.284 31.823 -0.517 0.000 0.985 61 V HN 0.704 nan 8.190 nan 0.000 0.438 62 L N 4.780 125.881 121.223 -0.204 0.000 2.272 62 L HA 0.852 5.193 4.340 0.001 0.000 0.289 62 L C -0.205 176.542 176.870 -0.205 0.000 1.032 62 L CA 0.838 55.584 54.840 -0.156 0.000 0.810 62 L CB 1.493 43.496 42.059 -0.093 0.000 1.205 62 L HN 0.811 nan 8.230 nan 0.000 0.422 63 T N 2.635 117.072 114.554 -0.194 0.000 2.932 63 T HA 0.385 4.736 4.350 0.001 0.000 0.318 63 T C -0.008 174.637 174.700 -0.092 0.000 1.265 63 T CA -0.588 61.396 62.100 -0.192 0.000 1.036 63 T CB 1.217 69.869 68.868 -0.361 0.000 1.209 63 T HN 0.639 nan 8.240 nan 0.000 0.484 64 N N 2.080 120.746 118.700 -0.057 0.000 2.270 64 N HA 0.127 4.867 4.740 0.001 0.000 0.198 64 N C -0.052 175.461 175.510 0.005 0.000 1.117 64 N CA 0.066 53.104 53.050 -0.019 0.000 0.845 64 N CB 0.529 39.008 38.487 -0.014 0.000 0.980 64 N HN 0.590 nan 8.380 nan 0.000 0.486 65 Q N 0.287 120.095 119.800 0.013 0.000 2.349 65 Q HA 0.412 4.752 4.340 0.001 0.000 0.254 65 Q C 0.566 176.630 176.000 0.107 0.000 0.980 65 Q CA -0.415 55.426 55.803 0.063 0.000 0.924 65 Q CB 0.994 29.785 28.738 0.089 0.000 1.209 65 Q HN 0.186 nan 8.270 nan 0.000 0.445 66 A N 2.577 125.445 122.820 0.081 0.000 2.066 66 A HA -0.107 4.213 4.320 0.001 0.000 0.218 66 A C 1.762 179.404 177.584 0.096 0.000 1.157 66 A CA 1.450 53.534 52.037 0.078 0.000 0.670 66 A CB -0.063 18.965 19.000 0.047 0.000 0.804 66 A HN 0.766 nan 8.150 nan 0.000 0.453 67 S N -1.455 114.309 115.700 0.106 0.000 2.558 67 S HA 0.154 4.624 4.470 0.001 0.000 0.217 67 S C 0.398 175.081 174.600 0.139 0.000 0.975 67 S CA -0.450 57.806 58.200 0.095 0.000 0.912 67 S CB -0.628 62.614 63.200 0.070 0.000 0.776 67 S HN 0.387 nan 8.310 nan 0.000 0.526 68 F N 3.627 123.613 119.950 0.059 0.000 2.543 68 F HA 0.429 4.956 4.527 0.001 0.000 0.375 68 F C 0.020 175.895 175.800 0.125 0.000 1.075 68 F CA -0.048 57.997 58.000 0.075 0.000 1.225 68 F CB 0.195 39.217 39.000 0.036 0.000 1.099 68 F HN 0.382 nan 8.300 nan 0.000 0.561 69 H N 4.935 123.566 119.070 -0.731 0.000 3.026 69 H HA 0.354 4.910 4.556 0.001 0.000 0.352 69 H C -1.923 173.076 175.328 -0.547 0.000 1.090 69 H CA -0.785 54.965 56.048 -0.498 0.000 1.268 69 H CB 0.815 30.451 29.762 -0.209 0.000 1.816 69 H HN 0.709 nan 8.280 nan 0.000 0.518 70 H N 3.693 122.089 119.070 -1.123 0.000 2.947 70 H HA 0.162 4.719 4.556 0.001 0.000 0.354 70 H C -0.200 174.718 175.328 -0.683 0.000 1.085 70 H CA -0.578 54.980 56.048 -0.818 0.000 1.253 70 H CB 1.682 31.166 29.762 -0.462 0.000 1.757 70 H HN 0.882 nan 8.280 nan 0.000 0.523 71 E N 2.282 122.130 120.200 -0.587 0.000 2.208 71 E HA 0.033 4.383 4.350 0.001 0.000 0.193 71 E C 1.777 178.380 176.600 0.005 0.000 0.988 71 E CA 1.044 57.306 56.400 -0.230 0.000 0.828 71 E CB 0.077 29.683 29.700 -0.157 0.000 0.763 71 E HN 0.658 nan 8.360 nan 0.000 0.478 72 G N 0.812 109.757 108.800 0.241 0.000 3.284 72 G HA2 0.293 4.253 3.960 0.001 0.000 0.236 72 G HA3 0.293 4.253 3.960 0.001 0.000 0.236 72 G C 0.038 174.979 174.900 0.068 0.000 1.158 72 G CA 0.343 45.544 45.100 0.168 0.000 0.774 72 G HN 0.193 nan 8.290 nan 0.000 0.545 73 V N -3.110 116.817 119.914 0.022 0.000 2.962 73 V HA 0.654 4.775 4.120 0.001 0.000 0.313 73 V C -1.709 174.358 176.094 -0.045 0.000 1.099 73 V CA -1.359 60.890 62.300 -0.086 0.000 0.971 73 V CB 2.545 34.201 31.823 -0.278 0.000 1.028 73 V HN -0.101 nan 8.190 nan 0.000 0.430 74 D N 2.184 122.557 120.400 -0.044 0.000 2.177 74 D HA 0.605 5.245 4.640 0.001 0.000 0.247 74 D C -0.338 175.953 176.300 -0.016 0.000 1.063 74 D CA -0.012 53.979 54.000 -0.014 0.000 0.867 74 D CB 2.054 42.846 40.800 -0.013 0.000 1.168 74 D HN 0.567 nan 8.370 nan 0.000 0.445 75 V N 2.985 122.913 119.914 0.023 0.000 2.547 75 V HA 0.519 4.639 4.120 0.001 0.000 0.299 75 V C 0.516 176.610 176.094 -0.001 0.000 1.040 75 V CA -0.745 61.569 62.300 0.022 0.000 0.913 75 V CB 1.404 33.301 31.823 0.123 0.000 0.992 75 V HN 0.408 nan 8.190 nan 0.000 0.449 76 I N 0.758 121.308 120.570 -0.033 0.000 3.002 76 I HA 0.675 4.846 4.170 0.001 0.000 0.310 76 I C -0.010 176.087 176.117 -0.034 0.000 1.087 76 I CA -0.753 60.533 61.300 -0.023 0.000 1.017 76 I CB 2.532 40.519 38.000 -0.022 0.000 1.226 76 I HN 0.370 nan 8.210 nan 0.000 0.443 77 N N 1.166 119.854 118.700 -0.020 0.000 2.166 77 N HA 0.133 4.874 4.740 0.001 0.000 0.213 77 N C -0.367 175.132 175.510 -0.018 0.000 1.222 77 N CA 0.249 53.287 53.050 -0.020 0.000 0.900 77 N CB 1.043 39.527 38.487 -0.004 0.000 1.055 77 N HN 0.837 nan 8.380 nan 0.000 0.515 78 S N -1.128 114.564 115.700 -0.014 0.000 2.596 78 S HA 0.441 4.911 4.470 0.001 0.000 0.270 78 S C 0.791 175.388 174.600 -0.005 0.000 1.155 78 S CA -0.708 57.487 58.200 -0.009 0.000 0.827 78 S CB 1.101 64.299 63.200 -0.003 0.000 1.130 78 S HN -0.060 nan 8.310 nan 0.000 0.467 79 L N 0.658 121.880 121.223 -0.001 0.000 2.127 79 L HA -0.106 4.234 4.340 0.001 0.000 0.211 79 L C 1.686 178.562 176.870 0.010 0.000 1.089 79 L CA 1.662 56.506 54.840 0.006 0.000 0.757 79 L CB -0.843 41.222 42.059 0.011 0.000 0.899 79 L HN 0.737 nan 8.230 nan 0.000 0.434 80 D N -0.122 120.284 120.400 0.009 0.000 2.218 80 D HA -0.181 4.460 4.640 0.001 0.000 0.204 80 D C 1.921 178.227 176.300 0.010 0.000 0.976 80 D CA 0.903 54.909 54.000 0.010 0.000 0.853 80 D CB -0.030 40.775 40.800 0.008 0.000 0.939 80 D HN 0.411 nan 8.370 nan 0.000 0.481 81 E N 0.017 120.221 120.200 0.007 0.000 2.338 81 E HA -0.083 4.267 4.350 0.001 0.000 0.197 81 E C 1.880 178.486 176.600 0.011 0.000 1.007 81 E CA 0.270 56.674 56.400 0.007 0.000 0.849 81 E CB 0.048 29.749 29.700 0.003 0.000 0.774 81 E HN 0.421 nan 8.360 nan 0.000 0.506 82 I N 1.632 122.210 120.570 0.014 0.000 2.226 82 I HA -0.294 3.877 4.170 0.001 0.000 0.245 82 I C 2.048 178.179 176.117 0.025 0.000 1.100 82 I CA 1.305 62.618 61.300 0.022 0.000 1.374 82 I CB -0.160 37.858 38.000 0.029 0.000 1.057 82 I HN 0.025 nan 8.210 nan 0.000 0.413 83 K N 0.307 120.720 120.400 0.023 0.000 2.281 83 K HA -0.198 4.122 4.320 0.001 0.000 0.203 83 K C 1.786 178.397 176.600 0.018 0.000 1.046 83 K CA 1.109 57.409 56.287 0.021 0.000 0.938 83 K CB -0.177 32.334 32.500 0.018 0.000 0.737 83 K HN 0.149 nan 8.250 nan 0.000 0.458 84 E N 0.912 121.122 120.200 0.016 0.000 2.274 84 E HA 0.054 4.404 4.350 0.001 0.000 0.194 84 E C 0.185 176.794 176.600 0.015 0.000 0.996 84 E CA 0.399 56.807 56.400 0.014 0.000 0.840 84 E CB 0.011 29.718 29.700 0.011 0.000 0.772 84 E HN 0.213 nan 8.360 nan 0.000 0.491 85 L N 0.988 122.223 121.223 0.019 0.000 2.397 85 L HA 0.150 4.491 4.340 0.001 0.000 0.271 85 L C 0.725 177.610 176.870 0.025 0.000 1.148 85 L CA -0.474 54.379 54.840 0.022 0.000 0.825 85 L CB 0.946 43.021 42.059 0.026 0.000 1.117 85 L HN -0.011 nan 8.230 nan 0.000 0.456 86 S N 1.450 117.165 115.700 0.026 0.000 2.687 86 S HA 0.878 5.348 4.470 0.001 0.000 0.283 86 S C 0.239 174.863 174.600 0.041 0.000 1.170 86 S CA 0.055 58.271 58.200 0.027 0.000 1.008 86 S CB 1.814 65.027 63.200 0.022 0.000 1.026 86 S HN 1.170 nan 8.310 nan 0.000 0.541 87 G N 0.815 109.640 108.800 0.042 0.000 2.632 87 G HA2 -0.140 3.820 3.960 0.001 0.000 0.224 87 G HA3 -0.140 3.820 3.960 0.001 0.000 0.224 87 G C -0.671 174.289 174.900 0.101 0.000 1.341 87 G CA -0.044 45.096 45.100 0.066 0.000 0.880 87 G HN 1.295 nan 8.290 nan 0.000 0.566 88 H N 0.199 119.273 119.070 0.007 0.000 2.864 88 H HA 0.555 5.112 4.556 0.001 0.000 0.281 88 H C 0.204 175.505 175.328 -0.046 0.000 1.093 88 H CA 0.158 56.176 56.048 -0.048 0.000 1.453 88 H CB 0.336 30.096 29.762 -0.005 0.000 1.462 88 H HN 0.523 nan 8.280 nan 0.000 0.480 89 V N 7.455 127.433 119.914 0.106 0.000 2.435 89 V HA 0.264 4.384 4.120 0.001 0.000 0.290 89 V C -0.268 175.757 176.094 -0.114 0.000 1.030 89 V CA -0.619 61.707 62.300 0.044 0.000 0.881 89 V CB 1.035 32.895 31.823 0.061 0.000 0.983 89 V HN 0.550 nan 8.190 nan 0.000 0.445 90 F N 4.328 124.293 119.950 0.025 0.000 2.444 90 F HA 0.539 5.067 4.527 0.001 0.000 0.342 90 F C 0.204 176.094 175.800 0.149 0.000 1.121 90 F CA -0.804 57.241 58.000 0.075 0.000 0.997 90 F CB 1.501 40.503 39.000 0.004 0.000 1.130 90 F HN 0.211 nan 8.300 nan 0.000 0.454 91 I N 4.496 125.275 120.570 0.348 0.000 2.379 91 I HA -0.020 4.150 4.170 0.001 0.000 0.290 91 I C 0.311 176.691 176.117 0.440 0.000 1.063 91 I CA 0.231 61.718 61.300 0.311 0.000 1.351 91 I CB 0.144 38.316 38.000 0.287 0.000 1.410 91 I HN 0.667 nan 8.210 nan 0.000 0.505 92 F N 4.935 124.956 119.950 0.119 0.000 2.678 92 F HA 0.483 5.011 4.527 0.000 0.000 0.305 92 F C 0.992 176.786 175.800 -0.010 0.000 1.090 92 F CA 0.265 58.338 58.000 0.121 0.000 1.272 92 F CB 0.463 39.504 39.000 0.068 0.000 1.060 92 F HN 0.647 nan 8.300 nan 0.000 0.576 93 G N -0.108 108.462 108.800 -0.384 0.000 2.423 93 G HA2 0.268 4.228 3.960 0.001 0.000 0.684 93 G HA3 0.268 4.228 3.960 0.001 0.000 0.684 93 G C -0.042 174.640 174.900 -0.363 0.000 1.309 93 G CA -0.658 44.005 45.100 -0.728 0.000 0.950 93 G HN 0.541 nan 8.290 nan 0.000 0.587 94 G N -1.392 107.238 108.800 -0.284 0.000 3.075 94 G HA2 0.510 4.471 3.960 0.001 0.000 0.156 94 G HA3 0.510 4.471 3.960 0.001 0.000 0.156 94 G C 1.108 175.878 174.900 -0.217 0.000 1.403 94 G CA 1.083 46.032 45.100 -0.252 0.000 1.033 94 G HN 1.006 nan 8.290 nan 0.000 0.589 95 Q N -1.039 118.780 119.800 0.032 0.000 2.050 95 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 95 Q C 2.489 178.539 176.000 0.083 0.000 0.980 95 Q CA 2.309 58.208 55.803 0.160 0.000 0.840 95 Q CB -0.453 28.366 28.738 0.135 0.000 0.898 95 Q HN 0.507 nan 8.270 nan 0.000 0.424 96 T N 1.377 115.941 114.554 0.017 0.000 2.777 96 T HA -0.136 4.215 4.350 0.001 0.000 0.266 96 T C 1.651 176.349 174.700 -0.002 0.000 1.040 96 T CA 1.083 63.189 62.100 0.010 0.000 1.141 96 T CB -0.232 68.633 68.868 -0.004 0.000 0.868 96 T HN 0.211 nan 8.240 nan 0.000 0.444 97 L N 0.295 121.484 121.223 -0.057 0.000 2.056 97 L HA 0.033 4.374 4.340 0.001 0.000 0.207 97 L C 1.989 178.866 176.870 0.011 0.000 1.078 97 L CA 1.575 56.377 54.840 -0.064 0.000 0.749 97 L CB -0.912 41.062 42.059 -0.142 0.000 0.901 97 L HN 0.378 nan 8.230 nan 0.000 0.433 98 Y N -0.052 120.278 120.300 0.050 0.000 2.181 98 Y HA -0.228 4.322 4.550 0.001 0.000 0.288 98 Y C 2.496 178.348 175.900 -0.080 0.000 1.146 98 Y CA 1.246 59.356 58.100 0.018 0.000 1.164 98 Y CB -0.098 38.379 38.460 0.029 0.000 0.982 98 Y HN 0.315 nan 8.280 nan 0.000 0.515 99 E N 0.052 120.302 120.200 0.083 0.000 2.106 99 E HA -0.170 4.180 4.350 0.001 0.000 0.192 99 E C 2.350 178.970 176.600 0.033 0.000 0.984 99 E CA 0.749 57.157 56.400 0.014 0.000 0.806 99 E CB -0.183 29.527 29.700 0.018 0.000 0.750 99 E HN 0.459 nan 8.360 nan 0.000 0.458 100 A N 0.891 123.737 122.820 0.044 0.000 1.930 100 A HA -0.118 4.202 4.320 0.001 0.000 0.217 100 A C 2.044 179.665 177.584 0.062 0.000 1.175 100 A CA 1.134 53.197 52.037 0.043 0.000 0.627 100 A CB -0.052 18.966 19.000 0.030 0.000 0.815 100 A HN 0.105 nan 8.150 nan 0.000 0.443 101 M N -1.264 118.391 119.600 0.092 0.000 2.492 101 M HA 0.269 4.749 4.480 0.001 0.000 0.255 101 M C 1.930 178.319 176.300 0.149 0.000 1.139 101 M CA 0.332 55.704 55.300 0.120 0.000 1.096 101 M CB -0.724 31.963 32.600 0.145 0.000 1.360 101 M HN 0.533 nan 8.290 nan 0.000 0.480 102 I N 1.144 121.795 120.570 0.134 0.000 2.361 102 I HA -0.286 3.884 4.170 0.001 0.000 0.251 102 I C 1.153 177.421 176.117 0.252 0.000 1.133 102 I CA 1.510 62.913 61.300 0.172 0.000 1.413 102 I CB 0.042 38.068 38.000 0.042 0.000 1.073 102 I HN 0.162 nan 8.210 nan 0.000 0.424 103 D N 0.251 120.747 120.400 0.160 0.000 2.363 103 D HA -0.078 4.562 4.640 0.001 0.000 0.226 103 D C 1.736 178.093 176.300 0.095 0.000 1.020 103 D CA 0.539 54.613 54.000 0.123 0.000 0.892 103 D CB 0.212 41.055 40.800 0.072 0.000 0.900 103 D HN 0.504 nan 8.370 nan 0.000 0.531 104 Q N -0.124 119.746 119.800 0.118 0.000 2.423 104 Q HA 0.090 4.430 4.340 0.001 0.000 0.231 104 Q C 1.258 177.326 176.000 0.112 0.000 0.894 104 Q CA 0.112 55.970 55.803 0.090 0.000 0.938 104 Q CB 0.008 28.795 28.738 0.082 0.000 1.079 104 Q HN 0.237 nan 8.270 nan 0.000 0.552 105 V N 0.358 120.378 119.914 0.176 0.000 3.051 105 V HA 0.109 4.229 4.120 0.001 0.000 0.306 105 V C 0.873 177.088 176.094 0.202 0.000 1.083 105 V CA -0.150 62.265 62.300 0.193 0.000 1.104 105 V CB 0.729 32.692 31.823 0.233 0.000 1.027 105 V HN -0.003 nan 8.190 nan 0.000 0.483 106 D N 1.819 122.314 120.400 0.158 0.000 2.123 106 D HA 0.032 4.672 4.640 0.001 0.000 0.200 106 D C 0.358 176.797 176.300 0.232 0.000 0.976 106 D CA 1.927 56.008 54.000 0.133 0.000 0.831 106 D CB 0.098 40.944 40.800 0.077 0.000 0.974 106 D HN 1.026 nan 8.370 nan 0.000 0.469 107 D N -1.351 119.212 120.400 0.272 0.000 2.665 107 D HA 0.366 5.007 4.640 0.001 0.000 0.287 107 D C -0.863 175.505 176.300 0.112 0.000 1.266 107 D CA -0.653 53.502 54.000 0.258 0.000 0.830 107 D CB 1.078 41.992 40.800 0.190 0.000 1.356 107 D HN -0.186 nan 8.370 nan 0.000 0.437 108 M N -0.011 119.542 119.600 -0.078 0.000 2.324 108 M HA 0.335 4.816 4.480 0.001 0.000 0.288 108 M C -1.683 174.504 176.300 -0.188 0.000 1.097 108 M CA -0.659 54.544 55.300 -0.163 0.000 0.928 108 M CB 2.688 35.000 32.600 -0.480 0.000 1.648 108 M HN 0.328 nan 8.290 nan 0.000 0.460 109 Y N 3.647 124.002 120.300 0.093 0.000 2.491 109 Y HA 0.550 5.101 4.550 0.001 0.000 0.334 109 Y C -0.179 175.745 175.900 0.041 0.000 0.969 109 Y CA -0.380 57.804 58.100 0.140 0.000 1.241 109 Y CB 0.700 39.276 38.460 0.192 0.000 1.105 109 Y HN 0.490 nan 8.280 nan 0.000 0.503 110 I N 3.247 123.847 120.570 0.049 0.000 2.354 110 I HA 0.298 4.469 4.170 0.001 0.000 0.292 110 I C -0.282 175.774 176.117 -0.101 0.000 0.989 110 I CA -0.607 60.596 61.300 -0.162 0.000 1.188 110 I CB 1.778 39.570 38.000 -0.347 0.000 1.342 110 I HN 0.443 nan 8.210 nan 0.000 0.457 111 T N 5.828 120.280 114.554 -0.169 0.000 2.753 111 T HA 0.328 4.678 4.350 0.001 0.000 0.297 111 T C -0.023 174.373 174.700 -0.507 0.000 0.981 111 T CA -0.404 61.515 62.100 -0.303 0.000 0.956 111 T CB 1.079 69.830 68.868 -0.195 0.000 0.936 111 T HN 0.192 nan 8.240 nan 0.000 0.463 112 V N 5.393 124.997 119.914 -0.516 0.000 2.383 112 V HA 0.350 4.470 4.120 0.001 0.000 0.275 112 V C 0.025 175.850 176.094 -0.449 0.000 1.036 112 V CA -0.805 61.167 62.300 -0.545 0.000 0.889 112 V CB 0.635 32.232 31.823 -0.376 0.000 0.985 112 V HN 0.700 nan 8.190 nan 0.000 0.459 113 I N 3.914 124.173 120.570 -0.519 0.000 2.331 113 I HA 0.265 4.436 4.170 0.001 0.000 0.292 113 I C 0.466 176.422 176.117 -0.267 0.000 0.998 113 I CA -0.094 60.905 61.300 -0.503 0.000 1.267 113 I CB 1.198 38.594 38.000 -1.007 0.000 1.386 113 I HN 0.514 nan 8.210 nan 0.000 0.476 114 D N 5.811 126.111 120.400 -0.168 0.000 2.551 114 D HA 0.437 5.078 4.640 0.001 0.000 0.223 114 D C -0.025 176.228 176.300 -0.078 0.000 1.144 114 D CA 0.194 54.132 54.000 -0.102 0.000 1.025 114 D CB -0.186 40.562 40.800 -0.087 0.000 1.085 114 D HN 0.678 nan 8.370 nan 0.000 0.506 115 G N 1.200 109.955 108.800 -0.075 0.000 2.704 115 G HA2 0.488 4.448 3.960 0.001 0.000 0.293 115 G HA3 0.488 4.448 3.960 0.001 0.000 0.293 115 G C -1.045 173.744 174.900 -0.184 0.000 1.421 115 G CA -0.922 44.072 45.100 -0.176 0.000 0.870 115 G HN 0.151 nan 8.290 nan 0.000 0.492 116 K N 1.457 121.623 120.400 -0.389 0.000 2.624 116 K HA 0.362 4.682 4.320 0.001 0.000 0.200 116 K C -1.103 175.363 176.600 -0.223 0.000 1.036 116 K CA -0.313 55.874 56.287 -0.166 0.000 1.029 116 K CB 1.050 33.488 32.500 -0.103 0.000 1.317 116 K HN 0.318 nan 8.250 nan 0.000 0.555 117 F N 0.757 120.798 119.950 0.151 0.000 2.380 117 F HA 0.239 4.767 4.527 0.001 0.000 0.319 117 F C 1.000 176.880 175.800 0.133 0.000 1.113 117 F CA -0.738 57.344 58.000 0.137 0.000 1.056 117 F CB 0.781 39.899 39.000 0.197 0.000 1.289 117 F HN 0.237 nan 8.300 nan 0.000 0.515 118 Q N 0.885 120.845 119.800 0.267 0.000 2.314 118 Q HA 0.491 4.832 4.340 0.001 0.000 0.257 118 Q C -0.419 175.720 176.000 0.230 0.000 0.975 118 Q CA -0.144 55.773 55.803 0.188 0.000 0.933 118 Q CB 0.941 29.698 28.738 0.032 0.000 1.195 118 Q HN 0.738 nan 8.270 nan 0.000 0.426 119 G N 2.379 111.385 108.800 0.344 0.000 2.473 119 G HA2 0.380 4.340 3.960 0.001 0.000 0.321 119 G HA3 0.380 4.340 3.960 0.001 0.000 0.321 119 G C -0.502 174.526 174.900 0.214 0.000 1.200 119 G CA -0.588 44.653 45.100 0.235 0.000 0.963 119 G HN 0.801 nan 8.290 nan 0.000 0.483 120 D N -1.465 118.950 120.400 0.025 0.000 2.349 120 D HA 0.106 4.746 4.640 0.001 0.000 0.214 120 D C 0.892 177.011 176.300 -0.302 0.000 1.063 120 D CA 0.297 54.237 54.000 -0.100 0.000 0.847 120 D CB 0.246 40.942 40.800 -0.174 0.000 0.933 120 D HN 0.430 nan 8.370 nan 0.000 0.513 121 T N -2.437 111.717 114.554 -0.667 0.000 2.900 121 T HA 0.677 5.027 4.350 0.001 0.000 0.303 121 T C -0.903 173.188 174.700 -1.014 0.000 1.142 121 T CA -0.935 60.773 62.100 -0.653 0.000 1.007 121 T CB 1.449 70.192 68.868 -0.208 0.000 1.156 121 T HN -0.060 nan 8.240 nan 0.000 0.490 122 F N 0.493 120.537 119.950 0.156 0.000 2.578 122 F HA 0.650 5.177 4.527 0.001 0.000 0.311 122 F C -0.395 175.533 175.800 0.213 0.000 1.094 122 F CA -1.556 56.547 58.000 0.172 0.000 0.923 122 F CB 1.490 40.558 39.000 0.114 0.000 1.230 122 F HN 0.655 nan 8.300 nan 0.000 0.450 123 F N 5.270 125.330 119.950 0.183 0.000 2.471 123 F HA 0.433 4.961 4.527 0.001 0.000 0.353 123 F C -1.950 173.899 175.800 0.080 0.000 1.113 123 F CA -2.245 55.796 58.000 0.068 0.000 1.262 123 F CB 0.542 39.489 39.000 -0.088 0.000 1.146 123 F HN 0.195 nan 8.300 nan 0.000 0.578 124 P HA 0.138 nan 4.420 nan 0.000 0.272 124 P C -2.744 174.526 177.300 -0.051 0.000 1.230 124 P CA -1.294 61.655 63.100 -0.251 0.000 0.788 124 P CB -0.258 31.244 31.700 -0.331 0.000 0.949 125 P HA 0.049 nan 4.420 nan 0.000 0.265 125 P C -0.988 176.416 177.300 0.173 0.000 1.193 125 P CA 0.811 63.931 63.100 0.035 0.000 0.765 125 P CB -0.257 31.450 31.700 0.012 0.000 0.823 126 Y N -0.837 119.482 120.300 0.031 0.000 2.544 126 Y HA 0.796 5.347 4.550 0.001 0.000 0.342 126 Y C -0.403 175.543 175.900 0.076 0.000 1.062 126 Y CA -1.199 56.956 58.100 0.092 0.000 1.023 126 Y CB 0.944 39.370 38.460 -0.057 0.000 1.308 126 Y HN 0.442 nan 8.280 nan 0.000 0.457 127 T N -1.952 112.775 114.554 0.287 0.000 2.887 127 T HA 0.447 4.798 4.350 0.001 0.000 0.292 127 T C -0.266 174.543 174.700 0.181 0.000 1.087 127 T CA -0.751 61.419 62.100 0.118 0.000 1.009 127 T CB 0.976 69.939 68.868 0.159 0.000 1.203 127 T HN 0.528 nan 8.240 nan 0.000 0.518 128 F N 0.571 120.619 119.950 0.164 0.000 2.546 128 F HA 0.126 4.654 4.527 0.001 0.000 0.298 128 F C 2.153 178.021 175.800 0.114 0.000 1.120 128 F CA 0.713 58.801 58.000 0.146 0.000 1.456 128 F CB -0.389 38.660 39.000 0.081 0.000 1.088 128 F HN 0.637 nan 8.300 nan 0.000 0.572 129 E N -0.371 119.973 120.200 0.241 0.000 2.166 129 E HA -0.064 4.286 4.350 0.001 0.000 0.192 129 E C 1.363 177.975 176.600 0.019 0.000 0.967 129 E CA 0.937 57.410 56.400 0.121 0.000 0.840 129 E CB -0.148 29.610 29.700 0.096 0.000 0.795 129 E HN 0.300 nan 8.360 nan 0.000 0.470 130 D N -1.022 119.374 120.400 -0.006 0.000 2.249 130 D HA -0.012 4.629 4.640 0.001 0.000 0.205 130 D C -0.483 175.455 176.300 -0.603 0.000 0.962 130 D CA 0.660 54.455 54.000 -0.342 0.000 0.860 130 D CB 0.202 40.768 40.800 -0.390 0.000 0.955 130 D HN 0.122 nan 8.370 nan 0.000 0.505 131 W N 1.186 122.514 121.300 0.046 0.000 2.785 131 W HA 0.350 5.010 4.660 0.001 0.000 0.333 131 W C -0.335 176.197 176.519 0.022 0.000 1.062 131 W CA -1.051 56.305 57.345 0.019 0.000 1.233 131 W CB 1.189 30.663 29.460 0.023 0.000 1.413 131 W HN -0.248 nan 8.180 nan 0.000 0.489 132 E N 0.320 120.651 120.200 0.219 0.000 2.263 132 E HA 0.730 5.081 4.350 0.001 0.000 0.264 132 E C -1.373 175.289 176.600 0.103 0.000 0.923 132 E CA -1.054 55.437 56.400 0.153 0.000 0.802 132 E CB 2.068 31.823 29.700 0.092 0.000 1.228 132 E HN 0.150 nan 8.360 nan 0.000 0.417 133 V N 2.475 122.439 119.914 0.083 0.000 2.383 133 V HA 0.027 4.148 4.120 0.001 0.000 0.275 133 V C 0.988 177.083 176.094 0.001 0.000 1.036 133 V CA -0.269 62.054 62.300 0.038 0.000 0.889 133 V CB 0.919 32.787 31.823 0.075 0.000 0.985 133 V HN 0.861 nan 8.190 nan 0.000 0.459 134 E N 3.147 123.298 120.200 -0.081 0.000 2.216 134 E HA 0.026 4.377 4.350 0.001 0.000 0.192 134 E C 0.673 177.293 176.600 0.033 0.000 0.973 134 E CA 0.853 57.207 56.400 -0.076 0.000 0.851 134 E CB 0.782 30.319 29.700 -0.272 0.000 0.804 134 E HN 0.796 nan 8.360 nan 0.000 0.477 135 S N -1.042 114.706 115.700 0.079 0.000 2.556 135 S HA 0.555 5.025 4.470 0.001 0.000 0.271 135 S C -0.898 173.774 174.600 0.120 0.000 1.135 135 S CA -0.732 57.541 58.200 0.121 0.000 0.858 135 S CB 1.990 65.294 63.200 0.173 0.000 1.114 135 S HN -0.012 nan 8.310 nan 0.000 0.468 136 S N 0.845 116.606 115.700 0.101 0.000 2.619 136 S HA 0.699 5.170 4.470 0.001 0.000 0.280 136 S C -1.730 172.918 174.600 0.080 0.000 1.150 136 S CA -0.464 57.787 58.200 0.086 0.000 0.978 136 S CB 1.033 64.269 63.200 0.059 0.000 1.041 136 S HN 1.001 nan 8.310 nan 0.000 0.485 137 V N 4.119 124.092 119.914 0.099 0.000 2.524 137 V HA 0.424 4.545 4.120 0.001 0.000 0.297 137 V C -0.342 175.789 176.094 0.061 0.000 1.035 137 V CA -0.802 61.557 62.300 0.099 0.000 0.867 137 V CB 1.711 33.625 31.823 0.151 0.000 1.004 137 V HN 0.898 nan 8.190 nan 0.000 0.426 138 E N 3.057 123.244 120.200 -0.021 0.000 2.376 138 E HA 0.428 4.779 4.350 0.001 0.000 0.266 138 E C 0.629 177.132 176.600 -0.162 0.000 1.009 138 E CA 0.461 56.780 56.400 -0.135 0.000 0.902 138 E CB 1.197 30.826 29.700 -0.118 0.000 0.972 138 E HN 0.844 nan 8.360 nan 0.000 0.439 139 G N 3.498 112.022 108.800 -0.460 0.000 2.483 139 G HA2 0.130 4.091 3.960 0.001 0.000 0.248 139 G HA3 0.130 4.091 3.960 0.001 0.000 0.248 139 G C -0.444 174.254 174.900 -0.336 0.000 1.248 139 G CA -0.535 44.288 45.100 -0.461 0.000 0.838 139 G HN 0.516 nan 8.290 nan 0.000 0.566 140 Q N 0.864 120.642 119.800 -0.037 0.000 2.271 140 Q HA 0.213 4.553 4.340 0.001 0.000 0.273 140 Q C -0.066 175.967 176.000 0.055 0.000 1.051 140 Q CA 0.177 55.986 55.803 0.010 0.000 0.901 140 Q CB 0.430 29.206 28.738 0.063 0.000 1.174 140 Q HN 0.386 nan 8.270 nan 0.000 0.385 141 L N 4.567 125.804 121.223 0.023 0.000 2.326 141 L HA 0.475 4.815 4.340 0.001 0.000 0.278 141 L C -0.074 176.827 176.870 0.052 0.000 1.092 141 L CA -0.406 54.470 54.840 0.061 0.000 0.810 141 L CB 0.878 42.955 42.059 0.030 0.000 1.153 141 L HN 0.885 nan 8.230 nan 0.000 0.439 142 D N 0.122 120.558 120.400 0.060 0.000 3.309 142 D HA 0.127 4.767 4.640 0.001 0.000 0.335 142 D C 0.165 176.492 176.300 0.044 0.000 1.393 142 D CA -0.579 53.449 54.000 0.045 0.000 0.963 142 D CB 0.481 41.308 40.800 0.044 0.000 1.431 142 D HN 0.229 nan 8.370 nan 0.000 0.583 143 E N -0.849 119.374 120.200 0.039 0.000 2.347 143 E HA 0.045 4.396 4.350 0.001 0.000 0.196 143 E C 1.026 177.654 176.600 0.045 0.000 1.008 143 E CA 0.965 57.387 56.400 0.038 0.000 0.852 143 E CB 0.043 29.762 29.700 0.032 0.000 0.783 143 E HN 0.187 nan 8.360 nan 0.000 0.505 144 K N -0.148 120.280 120.400 0.046 0.000 2.391 144 K HA 0.218 4.538 4.320 0.001 0.000 0.197 144 K C -0.234 176.387 176.600 0.036 0.000 1.087 144 K CA 0.118 56.434 56.287 0.049 0.000 1.012 144 K CB 0.630 33.155 32.500 0.042 0.000 0.925 144 K HN 0.042 nan 8.250 nan 0.000 0.547 145 N N 1.125 119.851 118.700 0.044 0.000 2.531 145 N HA 0.114 4.854 4.740 0.001 0.000 0.268 145 N C -0.266 175.291 175.510 0.078 0.000 1.023 145 N CA 0.085 53.160 53.050 0.041 0.000 0.896 145 N CB 1.860 40.397 38.487 0.083 0.000 1.233 145 N HN -0.027 nan 8.380 nan 0.000 0.512 146 T N -1.436 113.157 114.554 0.065 0.000 3.111 146 T HA 0.322 4.672 4.350 0.001 0.000 0.284 146 T C 0.359 175.104 174.700 0.075 0.000 0.983 146 T CA -0.119 62.023 62.100 0.070 0.000 0.900 146 T CB 0.245 69.153 68.868 0.066 0.000 1.132 146 T HN 0.392 nan 8.240 nan 0.000 0.531 147 I N 2.124 122.745 120.570 0.085 0.000 2.545 147 I HA 0.540 4.710 4.170 0.001 0.000 0.292 147 I C -2.880 173.308 176.117 0.119 0.000 1.040 147 I CA -3.008 58.340 61.300 0.080 0.000 1.068 147 I CB 2.530 40.585 38.000 0.091 0.000 1.251 147 I HN -0.152 nan 8.210 nan 0.000 0.424 148 P HA 0.179 nan 4.420 nan 0.000 0.269 148 P C -1.607 175.681 177.300 -0.020 0.000 1.209 148 P CA 0.438 63.529 63.100 -0.015 0.000 0.776 148 P CB 0.313 31.974 31.700 -0.066 0.000 0.876 149 H N -1.395 117.521 119.070 -0.257 0.000 3.064 149 H HA 0.553 5.109 4.556 0.001 0.000 0.352 149 H C -1.524 173.527 175.328 -0.461 0.000 1.260 149 H CA -0.849 54.955 56.048 -0.406 0.000 1.160 149 H CB 0.640 30.098 29.762 -0.506 0.000 1.879 149 H HN 0.175 nan 8.280 nan 0.000 0.544 150 T N 2.345 116.606 114.554 -0.489 0.000 2.881 150 T HA 0.403 4.753 4.350 0.001 0.000 0.290 150 T C -0.756 173.623 174.700 -0.534 0.000 1.000 150 T CA -0.555 61.274 62.100 -0.451 0.000 0.978 150 T CB 0.859 69.587 68.868 -0.234 0.000 0.997 150 T HN 0.314 nan 8.240 nan 0.000 0.443 151 F N 2.806 122.671 119.950 -0.143 0.000 2.391 151 F HA 0.511 5.038 4.527 0.000 0.000 0.359 151 F C 0.144 175.914 175.800 -0.050 0.000 1.122 151 F CA -1.036 56.870 58.000 -0.157 0.000 1.120 151 F CB 0.457 39.301 39.000 -0.260 0.000 1.142 151 F HN 0.201 nan 8.300 nan 0.000 0.483 152 L N 3.830 125.125 121.223 0.119 0.000 2.317 152 L HA 0.435 4.775 4.340 0.001 0.000 0.281 152 L C -0.325 176.640 176.870 0.158 0.000 1.024 152 L CA -0.690 54.208 54.840 0.096 0.000 0.810 152 L CB 1.792 43.850 42.059 -0.001 0.000 1.240 152 L HN 0.619 nan 8.230 nan 0.000 0.427 153 H N 4.685 123.758 119.070 0.005 0.000 2.638 153 H HA 0.504 5.061 4.556 0.001 0.000 0.317 153 H C -1.418 173.842 175.328 -0.114 0.000 1.006 153 H CA -0.792 55.175 56.048 -0.135 0.000 1.222 153 H CB 1.064 30.771 29.762 -0.093 0.000 1.419 153 H HN 0.455 nan 8.280 nan 0.000 0.489 154 L N 6.158 127.280 121.223 -0.168 0.000 2.317 154 L HA 0.462 4.803 4.340 0.001 0.000 0.281 154 L C -0.084 176.770 176.870 -0.027 0.000 1.024 154 L CA -1.170 53.605 54.840 -0.109 0.000 0.810 154 L CB 1.726 43.714 42.059 -0.119 0.000 1.240 154 L HN 0.383 nan 8.230 nan 0.000 0.427 155 V N 0.064 120.027 119.914 0.081 0.000 2.960 155 V HA 0.571 4.692 4.120 0.001 0.000 0.315 155 V C -0.056 176.139 176.094 0.168 0.000 1.087 155 V CA -1.160 61.223 62.300 0.138 0.000 0.982 155 V CB 1.838 33.626 31.823 -0.059 0.000 1.039 155 V HN 0.767 nan 8.190 nan 0.000 0.437 156 R N 1.433 121.894 120.500 -0.064 0.000 2.640 156 R HA 0.256 4.597 4.340 0.001 0.000 0.270 156 R C 0.448 176.613 176.300 -0.226 0.000 1.024 156 R CA 0.023 55.872 56.100 -0.418 0.000 1.085 156 R CB 0.461 30.496 30.300 -0.442 0.000 0.963 156 R HN 0.895 nan 8.270 nan 0.000 0.426 157 R N 0.000 120.345 120.500 -0.258 0.000 2.786 157 R HA 0.000 4.340 4.340 0.001 0.000 0.208 157 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 157 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535