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 1knm_1_A DATA FIRST_RESID 2 DATA SEQUENCE PPADGGQIKG VGSGRcLDVP DASTSDGTQL QLWDcHSGTN QQWAATDAGE DATA SEQUENCE LRVYGDKcLD AAGTSNGSKV QIYScWGGDN QKWRLNSDGS VVGVQSGLcL DATA SEQUENCE DAVGNGTANG TLIQLYTcSN GSNQRWTRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.006 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 P HA 0.423 nan 4.420 nan 0.000 0.272 3 P C 0.614 177.915 177.300 0.002 0.000 1.230 3 P CA -0.270 62.831 63.100 0.002 0.000 0.788 3 P CB 0.466 32.167 31.700 0.001 0.000 0.949 4 A N 0.871 123.689 122.820 -0.003 0.000 1.898 4 A HA -0.118 3.574 4.320 -1.046 0.000 0.216 4 A C 0.595 178.176 177.584 -0.006 0.000 1.181 4 A CA 1.358 53.392 52.037 -0.006 0.000 0.620 4 A CB -0.996 17.992 19.000 -0.020 0.000 0.819 4 A HN 0.680 nan 8.150 nan 0.000 0.442 5 D N -0.916 119.479 120.400 -0.009 0.000 2.689 5 D HA -0.117 3.895 4.640 -1.046 0.000 0.237 5 D C 0.461 176.758 176.300 -0.006 0.000 1.148 5 D CA 1.188 55.185 54.000 -0.005 0.000 0.656 5 D CB -1.734 39.068 40.800 0.004 0.000 1.050 5 D HN 0.654 nan 8.370 nan 0.000 0.426 6 G N -0.493 108.291 108.800 -0.027 0.000 2.441 6 G HA2 0.518 3.850 3.960 -1.046 0.000 0.243 6 G HA3 0.518 3.850 3.960 -1.046 0.000 0.243 6 G C 0.730 175.622 174.900 -0.013 0.000 1.281 6 G CA 0.212 45.293 45.100 -0.032 0.000 0.854 6 G HN 0.382 nan 8.290 nan 0.000 0.560 7 G N 0.078 108.897 108.800 0.032 0.000 2.816 7 G HA2 0.564 3.896 3.960 -1.046 0.000 0.288 7 G HA3 0.564 3.896 3.960 -1.046 0.000 0.288 7 G C -0.489 174.480 174.900 0.115 0.000 1.334 7 G CA -0.740 44.391 45.100 0.053 0.000 0.978 7 G HN 0.662 nan 8.290 nan 0.000 0.493 8 Q N -1.128 118.739 119.800 0.111 0.000 2.417 8 Q HA 0.419 4.131 4.340 -1.046 0.000 0.241 8 Q C -0.443 175.642 176.000 0.142 0.000 1.008 8 Q CA -0.065 55.833 55.803 0.159 0.000 0.901 8 Q CB 1.714 30.517 28.738 0.107 0.000 1.259 8 Q HN 0.271 nan 8.270 nan 0.000 0.489 9 I N 1.982 122.625 120.570 0.121 0.000 2.405 9 I HA 0.272 3.814 4.170 -1.046 0.000 0.280 9 I C -0.253 175.971 176.117 0.178 0.000 1.027 9 I CA -0.668 60.631 61.300 -0.001 0.000 1.161 9 I CB 0.739 38.498 38.000 -0.403 0.000 1.300 9 I HN 0.500 nan 8.210 nan 0.000 0.463 10 K N 3.686 124.247 120.400 0.269 0.000 2.265 10 K HA 0.668 4.360 4.320 -1.046 0.000 0.267 10 K C 0.558 177.310 176.600 0.252 0.000 0.994 10 K CA -0.430 56.004 56.287 0.244 0.000 0.860 10 K CB 1.534 34.105 32.500 0.118 0.000 1.099 10 K HN 0.864 nan 8.250 nan 0.000 0.448 11 G N 2.301 111.160 108.800 0.097 0.000 2.378 11 G HA2 0.122 3.454 3.960 -1.046 0.000 0.255 11 G HA3 0.122 3.454 3.960 -1.046 0.000 0.255 11 G C 0.905 175.621 174.900 -0.305 0.000 1.270 11 G CA -0.646 44.180 45.100 -0.457 0.000 0.876 11 G HN 0.498 nan 8.290 nan 0.000 0.521 12 V N 3.520 123.212 119.914 -0.370 0.000 2.307 12 V HA -0.096 3.397 4.120 -1.046 0.000 0.245 12 V C 2.965 178.941 176.094 -0.196 0.000 1.045 12 V CA 2.472 64.641 62.300 -0.219 0.000 1.024 12 V CB -0.853 30.852 31.823 -0.197 0.000 0.651 12 V HN 0.796 nan 8.190 nan 0.000 0.449 13 G N -0.049 108.602 108.800 -0.249 0.000 2.408 13 G HA2 -0.225 3.107 3.960 -1.046 0.000 0.217 13 G HA3 -0.225 3.107 3.960 -1.046 0.000 0.217 13 G C 1.813 176.622 174.900 -0.151 0.000 1.150 13 G CA 1.355 46.344 45.100 -0.184 0.000 0.776 13 G HN 0.643 nan 8.290 nan 0.000 0.542 14 S N -0.976 114.621 115.700 -0.170 0.000 2.483 14 S HA 0.346 4.188 4.470 -1.046 0.000 0.221 14 S C 1.974 176.517 174.600 -0.095 0.000 1.030 14 S CA 1.113 59.239 58.200 -0.122 0.000 0.925 14 S CB -0.046 63.085 63.200 -0.114 0.000 0.795 14 S HN 1.507 nan 8.310 nan 0.000 0.511 15 G N 1.633 110.376 108.800 -0.094 0.000 2.168 15 G HA2 -0.271 3.061 3.960 -1.046 0.000 0.257 15 G HA3 -0.271 3.061 3.960 -1.046 0.000 0.257 15 G C 0.091 174.969 174.900 -0.036 0.000 0.997 15 G CA 0.430 45.494 45.100 -0.059 0.000 0.708 15 G HN 0.611 nan 8.290 nan 0.000 0.520 16 R N -1.496 118.988 120.500 -0.028 0.000 2.828 16 R HA 0.684 4.396 4.340 -1.046 0.000 0.264 16 R C -0.265 176.088 176.300 0.089 0.000 1.022 16 R CA -0.471 55.635 56.100 0.010 0.000 1.021 16 R CB 1.448 31.742 30.300 -0.010 0.000 1.163 16 R HN 0.197 nan 8.270 nan 0.000 0.494 17 c N 1.462 120.130 118.600 0.113 0.000 2.391 17 c HA 0.346 4.288 4.570 -1.046 0.000 0.339 17 c C -0.146 174.055 174.090 0.186 0.000 1.205 17 c CA -0.756 55.665 56.329 0.152 0.000 1.937 17 c CB 0.907 43.471 42.510 0.090 0.000 2.341 17 c HN 0.621 nan 8.230 nan 0.000 0.516 18 L N 3.883 125.195 121.223 0.149 0.000 2.534 18 L HA 0.258 3.970 4.340 -1.046 0.000 0.271 18 L C 0.007 177.039 176.870 0.270 0.000 1.178 18 L CA 1.378 56.243 54.840 0.043 0.000 0.907 18 L CB -0.151 41.658 42.059 -0.416 0.000 1.164 18 L HN 0.688 nan 8.230 nan 0.000 0.482 19 D N 4.017 124.559 120.400 0.236 0.000 2.964 19 D HA 0.208 4.220 4.640 -1.046 0.000 0.234 19 D C -1.372 175.041 176.300 0.187 0.000 1.223 19 D CA -0.450 53.683 54.000 0.221 0.000 0.889 19 D CB 2.193 43.109 40.800 0.194 0.000 1.609 19 D HN 0.254 nan 8.370 nan 0.000 0.523 20 V N 4.701 124.712 119.914 0.161 0.000 2.389 20 V HA 0.250 3.742 4.120 -1.046 0.000 0.264 20 V C -2.008 174.111 176.094 0.041 0.000 1.049 20 V CA -1.332 61.047 62.300 0.131 0.000 0.932 20 V CB 0.719 32.639 31.823 0.161 0.000 1.011 20 V HN 0.453 nan 8.190 nan 0.000 0.475 21 P HA 0.049 nan 4.420 nan 0.000 0.262 21 P C 0.190 177.427 177.300 -0.105 0.000 1.182 21 P CA 0.593 63.636 63.100 -0.095 0.000 0.761 21 P CB 0.156 31.826 31.700 -0.049 0.000 0.795 22 D N 2.636 122.920 120.400 -0.192 0.000 3.012 22 D HA -0.255 3.757 4.640 -1.046 0.000 0.222 22 D C 0.529 176.773 176.300 -0.093 0.000 1.167 22 D CA 1.467 55.376 54.000 -0.153 0.000 0.854 22 D CB -1.768 38.965 40.800 -0.113 0.000 1.107 22 D HN 0.643 nan 8.370 nan 0.000 0.421 23 A N -0.956 121.834 122.820 -0.051 0.000 2.799 23 A HA -0.282 3.410 4.320 -1.046 0.000 0.287 23 A C 0.889 178.458 177.584 -0.024 0.000 1.484 23 A CA 1.620 53.672 52.037 0.025 0.000 0.813 23 A CB -1.829 17.168 19.000 -0.005 0.000 1.009 23 A HN 0.812 nan 8.150 nan 0.000 0.545 24 S N -0.548 115.138 115.700 -0.024 0.000 2.572 24 S HA 0.428 4.270 4.470 -1.046 0.000 0.279 24 S C 1.488 176.023 174.600 -0.108 0.000 1.341 24 S CA 0.793 58.948 58.200 -0.075 0.000 1.043 24 S CB 0.570 63.745 63.200 -0.042 0.000 0.887 24 S HN 1.532 nan 8.310 nan 0.000 0.516 25 T N 0.736 115.141 114.554 -0.250 0.000 3.085 25 T HA 0.289 4.011 4.350 -1.046 0.000 0.264 25 T C 0.270 174.903 174.700 -0.112 0.000 1.019 25 T CA -0.450 61.471 62.100 -0.299 0.000 0.910 25 T CB -0.061 68.469 68.868 -0.565 0.000 1.059 25 T HN 0.349 nan 8.240 nan 0.000 0.542 26 S N 2.932 118.576 115.700 -0.094 0.000 2.549 26 S HA 0.211 4.053 4.470 -1.046 0.000 0.279 26 S C -0.007 174.503 174.600 -0.150 0.000 1.321 26 S CA -0.510 57.628 58.200 -0.103 0.000 1.054 26 S CB 0.244 63.391 63.200 -0.089 0.000 0.899 26 S HN 0.418 nan 8.310 nan 0.000 0.497 27 D N 1.536 121.790 120.400 -0.243 0.000 2.571 27 D HA 0.258 4.270 4.640 -1.046 0.000 0.231 27 D C 1.345 177.298 176.300 -0.579 0.000 1.133 27 D CA 1.664 55.301 54.000 -0.605 0.000 0.862 27 D CB 0.271 40.664 40.800 -0.677 0.000 1.179 27 D HN 0.868 nan 8.370 nan 0.000 0.474 28 G N 1.851 110.213 108.800 -0.729 0.000 2.159 28 G HA2 -0.282 3.050 3.960 -1.046 0.000 0.256 28 G HA3 -0.282 3.050 3.960 -1.046 0.000 0.256 28 G C 0.484 175.347 174.900 -0.061 0.000 0.977 28 G CA 0.404 45.362 45.100 -0.235 0.000 0.652 28 G HN 0.577 nan 8.290 nan 0.000 0.531 29 T N 1.249 115.765 114.554 -0.064 0.000 2.752 29 T HA 0.411 4.134 4.350 -1.046 0.000 0.295 29 T C 0.473 175.201 174.700 0.047 0.000 0.923 29 T CA 0.242 62.344 62.100 0.002 0.000 1.112 29 T CB 1.414 70.289 68.868 0.012 0.000 0.884 29 T HN 0.528 nan 8.240 nan 0.000 0.525 30 Q N 3.631 123.463 119.800 0.053 0.000 2.352 30 Q HA 0.304 4.016 4.340 -1.046 0.000 0.260 30 Q C -0.412 175.626 176.000 0.064 0.000 0.976 30 Q CA -0.396 55.446 55.803 0.065 0.000 0.881 30 Q CB 0.475 29.251 28.738 0.064 0.000 1.235 30 Q HN 0.595 nan 8.270 nan 0.000 0.419 31 L N 2.975 124.231 121.223 0.055 0.000 2.456 31 L HA 0.272 3.984 4.340 -1.046 0.000 0.257 31 L C 0.199 177.108 176.870 0.065 0.000 1.162 31 L CA -0.172 54.700 54.840 0.053 0.000 0.808 31 L CB 0.948 42.992 42.059 -0.026 0.000 1.136 31 L HN 0.775 nan 8.230 nan 0.000 0.466 32 Q N 0.878 120.737 119.800 0.097 0.000 2.553 32 Q HA 0.587 4.299 4.340 -1.046 0.000 0.293 32 Q C -1.538 174.571 176.000 0.183 0.000 1.038 32 Q CA -1.012 54.877 55.803 0.143 0.000 0.777 32 Q CB 1.895 30.744 28.738 0.184 0.000 1.487 32 Q HN 0.433 nan 8.270 nan 0.000 0.426 33 L N 1.191 122.537 121.223 0.205 0.000 2.371 33 L HA 0.516 4.229 4.340 -1.046 0.000 0.272 33 L C -0.577 176.487 176.870 0.324 0.000 1.124 33 L CA -0.390 54.580 54.840 0.216 0.000 0.816 33 L CB 0.673 42.812 42.059 0.133 0.000 1.129 33 L HN 0.550 nan 8.230 nan 0.000 0.448 34 W N 2.406 123.727 121.300 0.034 0.000 3.213 34 W HA 0.191 4.209 4.660 -1.070 0.000 0.318 34 W C -1.066 175.444 176.519 -0.014 0.000 1.248 34 W CA -0.738 56.618 57.345 0.018 0.000 1.187 34 W CB 2.110 31.586 29.460 0.027 0.000 1.403 34 W HN 0.436 nan 8.180 nan 0.000 0.556 35 D N 2.234 122.449 120.400 -0.309 0.000 2.583 35 D HA -0.019 3.994 4.640 -1.046 0.000 0.232 35 D C 0.341 176.663 176.300 0.036 0.000 1.128 35 D CA 0.957 54.884 54.000 -0.123 0.000 0.859 35 D CB 0.559 41.264 40.800 -0.158 0.000 1.169 35 D HN 0.143 nan 8.370 nan 0.000 0.481 36 c N 4.390 122.989 118.600 -0.000 0.000 2.648 36 c HA 0.224 4.166 4.570 -1.046 0.000 0.419 36 c C 0.837 174.946 174.090 0.032 0.000 1.352 36 c CA -0.237 56.074 56.329 -0.030 0.000 1.816 36 c CB -1.078 41.439 42.510 0.012 0.000 2.598 36 c HN 0.677 nan 8.230 nan 0.000 0.598 37 H N -0.122 119.019 119.070 0.118 0.000 2.947 37 H HA 0.415 4.351 4.556 -1.034 0.000 0.290 37 H C 0.196 175.562 175.328 0.062 0.000 1.430 37 H CA -0.219 55.882 56.048 0.089 0.000 1.189 37 H CB 0.984 30.811 29.762 0.109 0.000 1.875 37 H HN 0.434 nan 8.280 nan 0.000 0.568 38 S N -0.517 115.371 115.700 0.313 0.000 2.577 38 S HA 0.227 4.070 4.470 -1.046 0.000 0.219 38 S C 0.975 175.674 174.600 0.166 0.000 0.962 38 S CA -0.088 58.216 58.200 0.173 0.000 0.921 38 S CB -0.417 62.837 63.200 0.089 0.000 0.789 38 S HN 0.794 nan 8.310 nan 0.000 0.497 39 G N 1.617 110.616 108.800 0.330 0.000 2.569 39 G HA2 0.349 3.681 3.960 -1.046 0.000 0.249 39 G HA3 0.349 3.681 3.960 -1.046 0.000 0.249 39 G C 0.964 175.917 174.900 0.088 0.000 1.216 39 G CA 0.071 45.257 45.100 0.144 0.000 0.845 39 G HN 0.385 nan 8.290 nan 0.000 0.568 40 T N -0.999 113.566 114.554 0.020 0.000 2.962 40 T HA -0.163 3.559 4.350 -1.046 0.000 0.270 40 T C 1.774 176.334 174.700 -0.235 0.000 1.088 40 T CA 1.175 63.233 62.100 -0.070 0.000 1.127 40 T CB -0.189 68.688 68.868 0.014 0.000 0.883 40 T HN 0.594 nan 8.240 nan 0.000 0.493 41 N N 1.314 119.961 118.700 -0.089 0.000 2.521 41 N HA -0.065 4.047 4.740 -1.046 0.000 0.188 41 N C 1.147 176.511 175.510 -0.244 0.000 1.146 41 N CA 0.335 53.258 53.050 -0.211 0.000 0.893 41 N CB -0.258 38.277 38.487 0.080 0.000 0.975 41 N HN 0.582 nan 8.380 nan 0.000 0.451 42 Q N -0.423 119.258 119.800 -0.198 0.000 2.149 42 Q HA 0.200 3.912 4.340 -1.046 0.000 0.221 42 Q C -0.502 175.353 176.000 -0.242 0.000 0.807 42 Q CA -0.155 55.585 55.803 -0.104 0.000 1.000 42 Q CB 0.805 29.520 28.738 -0.038 0.000 1.157 42 Q HN 0.443 nan 8.270 nan 0.000 0.487 43 Q N 0.282 119.770 119.800 -0.520 0.000 2.331 43 Q HA 0.219 3.931 4.340 -1.046 0.000 0.257 43 Q C -1.422 174.151 176.000 -0.712 0.000 0.957 43 Q CA -0.120 55.436 55.803 -0.411 0.000 0.923 43 Q CB 0.821 29.399 28.738 -0.266 0.000 1.212 43 Q HN 0.134 nan 8.270 nan 0.000 0.443 44 W N 1.624 122.849 121.300 -0.124 0.000 2.411 44 W HA 0.575 5.029 4.660 -0.344 0.000 0.317 44 W C -0.439 176.022 176.519 -0.096 0.000 1.030 44 W CA -0.709 56.551 57.345 -0.140 0.000 1.239 44 W CB 1.386 30.738 29.460 -0.180 0.000 1.304 44 W HN 0.540 nan 8.180 nan 0.000 0.437 45 A N 2.858 125.728 122.820 0.083 0.000 2.249 45 A HA 0.806 4.498 4.320 -1.046 0.000 0.314 45 A C 0.075 177.702 177.584 0.072 0.000 1.290 45 A CA -0.652 51.415 52.037 0.050 0.000 0.893 45 A CB 0.175 19.178 19.000 0.005 0.000 1.165 45 A HN 0.719 nan 8.150 nan 0.000 0.530 46 A N 2.834 125.691 122.820 0.062 0.000 2.425 46 A HA 0.604 4.296 4.320 -1.046 0.000 0.249 46 A C 0.840 178.452 177.584 0.047 0.000 1.084 46 A CA 0.585 52.657 52.037 0.058 0.000 0.781 46 A CB -0.118 18.910 19.000 0.046 0.000 1.019 46 A HN 1.513 nan 8.150 nan 0.000 0.490 47 T N -1.295 113.288 114.554 0.049 0.000 2.926 47 T HA 0.460 4.182 4.350 -1.046 0.000 0.289 47 T C 0.055 174.771 174.700 0.027 0.000 1.054 47 T CA -0.545 61.576 62.100 0.035 0.000 1.015 47 T CB 1.359 70.247 68.868 0.034 0.000 1.167 47 T HN 0.437 nan 8.240 nan 0.000 0.526 48 D N 0.596 121.006 120.400 0.017 0.000 2.264 48 D HA 0.028 4.041 4.640 -1.046 0.000 0.208 48 D C 2.034 178.335 176.300 0.001 0.000 0.966 48 D CA 1.123 55.129 54.000 0.010 0.000 0.864 48 D CB -0.353 40.450 40.800 0.006 0.000 0.933 48 D HN 0.751 nan 8.370 nan 0.000 0.499 49 A N -0.020 122.799 122.820 -0.001 0.000 2.239 49 A HA 0.316 4.008 4.320 -1.046 0.000 0.209 49 A C 1.823 179.395 177.584 -0.021 0.000 1.171 49 A CA 1.195 53.221 52.037 -0.019 0.000 0.768 49 A CB -0.225 18.759 19.000 -0.027 0.000 0.790 49 A HN 0.262 nan 8.150 nan 0.000 0.478 50 G N -0.815 107.989 108.800 0.008 0.000 2.157 50 G HA2 -0.216 3.116 3.960 -1.046 0.000 0.239 50 G HA3 -0.216 3.116 3.960 -1.046 0.000 0.239 50 G C -0.112 174.844 174.900 0.094 0.000 0.982 50 G CA 0.275 45.392 45.100 0.028 0.000 0.650 50 G HN 0.627 nan 8.290 nan 0.000 0.527 51 E N -0.633 119.624 120.200 0.094 0.000 2.371 51 E HA 0.637 4.359 4.350 -1.046 0.000 0.257 51 E C 0.216 176.924 176.600 0.179 0.000 1.134 51 E CA -0.343 56.157 56.400 0.168 0.000 0.919 51 E CB 1.016 30.780 29.700 0.107 0.000 1.025 51 E HN 0.243 nan 8.360 nan 0.000 0.438 52 L N 2.383 123.725 121.223 0.198 0.000 2.353 52 L HA 0.375 4.087 4.340 -1.046 0.000 0.270 52 L C -0.142 176.890 176.870 0.269 0.000 1.003 52 L CA -0.370 54.556 54.840 0.144 0.000 0.862 52 L CB 0.821 42.827 42.059 -0.089 0.000 1.221 52 L HN 0.281 nan 8.230 nan 0.000 0.430 53 R N 1.934 122.547 120.500 0.189 0.000 2.457 53 R HA 0.691 4.403 4.340 -1.046 0.000 0.284 53 R C -0.912 175.338 176.300 -0.084 0.000 1.024 53 R CA -0.615 55.545 56.100 0.100 0.000 1.025 53 R CB 2.732 33.061 30.300 0.049 0.000 1.063 53 R HN 0.278 nan 8.270 nan 0.000 0.493 54 V N 3.586 123.349 119.914 -0.252 0.000 2.925 54 V HA 0.253 3.745 4.120 -1.046 0.000 0.311 54 V C -0.904 174.952 176.094 -0.396 0.000 1.104 54 V CA -0.547 61.340 62.300 -0.689 0.000 0.954 54 V CB 1.208 32.181 31.823 -1.418 0.000 1.022 54 V HN 0.962 nan 8.190 nan 0.000 0.427 55 Y N 4.888 125.063 120.300 -0.208 0.000 4.079 55 Y HA -0.263 3.675 4.550 -1.020 0.000 0.223 55 Y C 1.630 177.487 175.900 -0.071 0.000 1.155 55 Y CA 0.889 58.914 58.100 -0.124 0.000 1.805 55 Y CB -1.619 36.777 38.460 -0.107 0.000 1.571 55 Y HN 1.549 nan 8.280 nan 0.000 0.654 56 G N 0.544 109.365 108.800 0.035 0.000 3.909 56 G HA2 -0.433 2.900 3.960 -1.046 0.000 0.218 56 G HA3 -0.433 2.900 3.960 -1.046 0.000 0.218 56 G C 0.496 175.425 174.900 0.049 0.000 1.404 56 G CA 0.740 45.861 45.100 0.035 0.000 0.905 56 G HN 0.751 nan 8.290 nan 0.000 0.589 57 D N 0.483 120.930 120.400 0.079 0.000 2.513 57 D HA 0.260 4.272 4.640 -1.046 0.000 0.222 57 D C 0.447 176.823 176.300 0.126 0.000 1.210 57 D CA 0.026 54.080 54.000 0.091 0.000 0.825 57 D CB 0.273 41.123 40.800 0.083 0.000 1.037 57 D HN 0.383 nan 8.370 nan 0.000 0.506 58 K N 0.218 120.700 120.400 0.137 0.000 2.118 58 K HA 0.520 4.212 4.320 -1.046 0.000 0.254 58 K C -0.631 176.069 176.600 0.167 0.000 0.961 58 K CA -0.470 55.922 56.287 0.175 0.000 0.876 58 K CB 2.234 34.868 32.500 0.223 0.000 1.077 58 K HN 0.040 nan 8.250 nan 0.000 0.440 59 c N 1.885 120.625 118.600 0.233 0.000 2.547 59 c HA 0.295 4.237 4.570 -1.046 0.000 0.313 59 c C -0.275 174.006 174.090 0.318 0.000 1.191 59 c CA -0.980 55.505 56.329 0.260 0.000 1.474 59 c CB 1.093 43.742 42.510 0.230 0.000 2.081 59 c HN 0.776 nan 8.230 nan 0.000 0.476 60 L N 4.075 125.482 121.223 0.305 0.000 2.540 60 L HA 0.229 3.941 4.340 -1.046 0.000 0.276 60 L C 0.079 177.195 176.870 0.410 0.000 1.212 60 L CA 1.536 56.452 54.840 0.125 0.000 0.893 60 L CB 0.025 41.800 42.059 -0.473 0.000 1.138 60 L HN 0.683 nan 8.230 nan 0.000 0.491 61 D N 4.287 124.922 120.400 0.391 0.000 2.863 61 D HA 0.445 4.457 4.640 -1.046 0.000 0.245 61 D C -1.370 175.181 176.300 0.418 0.000 1.211 61 D CA -0.509 53.753 54.000 0.437 0.000 0.888 61 D CB 1.995 43.044 40.800 0.416 0.000 1.483 61 D HN 0.727 nan 8.370 nan 0.000 0.533 62 A N 2.505 125.535 122.820 0.350 0.000 2.269 62 A HA 0.562 4.254 4.320 -1.046 0.000 0.302 62 A C 0.925 178.605 177.584 0.161 0.000 1.266 62 A CA 0.055 52.235 52.037 0.238 0.000 0.894 62 A CB 1.101 20.150 19.000 0.081 0.000 1.147 62 A HN 0.618 nan 8.150 nan 0.000 0.537 63 A N 2.577 125.496 122.820 0.165 0.000 2.119 63 A HA 0.436 4.128 4.320 -1.046 0.000 0.217 63 A C 1.204 178.840 177.584 0.086 0.000 1.153 63 A CA 1.602 53.719 52.037 0.134 0.000 0.692 63 A CB -0.236 18.852 19.000 0.146 0.000 0.799 63 A HN 1.594 nan 8.150 nan 0.000 0.458 64 G N -2.705 106.141 108.800 0.076 0.000 2.782 64 G HA2 0.411 3.743 3.960 -1.046 0.000 0.304 64 G HA3 0.411 3.743 3.960 -1.046 0.000 0.304 64 G C 0.162 175.078 174.900 0.028 0.000 1.315 64 G CA 0.687 45.816 45.100 0.047 0.000 0.791 64 G HN 0.461 nan 8.290 nan 0.000 0.519 65 T N -2.493 112.070 114.554 0.014 0.000 3.091 65 T HA 0.443 4.165 4.350 -1.046 0.000 0.277 65 T C 0.749 175.446 174.700 -0.004 0.000 0.996 65 T CA 0.796 62.892 62.100 -0.007 0.000 0.897 65 T CB -0.180 68.676 68.868 -0.020 0.000 1.109 65 T HN 1.098 nan 8.240 nan 0.000 0.534 66 S N 1.021 116.729 115.700 0.013 0.000 2.689 66 S HA 0.626 4.468 4.470 -1.046 0.000 0.306 66 S C -0.479 174.133 174.600 0.021 0.000 1.104 66 S CA -0.970 57.232 58.200 0.003 0.000 0.973 66 S CB 0.650 63.855 63.200 0.008 0.000 1.121 66 S HN 0.120 nan 8.310 nan 0.000 0.523 67 N N 0.914 119.603 118.700 -0.019 0.000 2.359 67 N HA 0.311 4.423 4.740 -1.046 0.000 0.261 67 N C 1.344 176.942 175.510 0.145 0.000 1.267 67 N CA 1.780 54.839 53.050 0.015 0.000 0.864 67 N CB 0.090 38.500 38.487 -0.128 0.000 1.063 67 N HN 1.236 nan 8.380 nan 0.000 0.474 68 G N 0.669 109.617 108.800 0.247 0.000 2.176 68 G HA2 -0.312 3.020 3.960 -1.046 0.000 0.253 68 G HA3 -0.312 3.020 3.960 -1.046 0.000 0.253 68 G C 0.131 175.110 174.900 0.131 0.000 0.979 68 G CA 0.446 45.658 45.100 0.187 0.000 0.641 68 G HN 0.851 nan 8.290 nan 0.000 0.530 69 S N 0.426 116.198 115.700 0.120 0.000 2.549 69 S HA 0.485 4.327 4.470 -1.046 0.000 0.286 69 S C 0.391 175.063 174.600 0.120 0.000 1.314 69 S CA -0.008 58.255 58.200 0.105 0.000 1.062 69 S CB 1.439 64.694 63.200 0.092 0.000 0.865 69 S HN 0.504 nan 8.310 nan 0.000 0.498 70 K N 1.508 121.976 120.400 0.113 0.000 2.326 70 K HA 0.305 3.997 4.320 -1.046 0.000 0.275 70 K C -0.771 175.910 176.600 0.135 0.000 1.018 70 K CA -0.441 55.915 56.287 0.114 0.000 0.962 70 K CB 0.662 33.226 32.500 0.108 0.000 0.953 70 K HN 0.452 nan 8.250 nan 0.000 0.475 71 V N 4.189 124.170 119.914 0.112 0.000 2.394 71 V HA 0.167 3.659 4.120 -1.046 0.000 0.282 71 V C 0.150 176.290 176.094 0.078 0.000 1.031 71 V CA -0.322 62.040 62.300 0.102 0.000 0.881 71 V CB 1.032 32.860 31.823 0.007 0.000 0.982 71 V HN 0.864 nan 8.190 nan 0.000 0.451 72 Q N 5.381 125.257 119.800 0.126 0.000 2.943 72 Q HA 0.746 4.458 4.340 -1.046 0.000 0.328 72 Q C -1.075 175.032 176.000 0.178 0.000 0.934 72 Q CA -1.032 54.854 55.803 0.139 0.000 0.782 72 Q CB 2.651 31.494 28.738 0.173 0.000 1.470 72 Q HN 0.654 nan 8.270 nan 0.000 0.503 73 I N -2.294 118.376 120.570 0.168 0.000 2.562 73 I HA 0.732 4.274 4.170 -1.046 0.000 0.301 73 I C -1.483 174.725 176.117 0.151 0.000 1.003 73 I CA -1.019 60.406 61.300 0.208 0.000 1.127 73 I CB 1.604 39.729 38.000 0.209 0.000 1.304 73 I HN 0.674 nan 8.210 nan 0.000 0.446 74 Y N 1.635 122.056 120.300 0.203 0.000 2.597 74 Y HA 0.367 4.286 4.550 -1.051 0.000 0.340 74 Y C 0.123 176.151 175.900 0.213 0.000 1.097 74 Y CA -0.699 57.518 58.100 0.195 0.000 1.037 74 Y CB 2.553 41.147 38.460 0.223 0.000 1.305 74 Y HN 0.665 nan 8.280 nan 0.000 0.463 75 S N 1.132 117.073 115.700 0.401 0.000 2.558 75 S HA -0.002 3.840 4.470 -1.046 0.000 0.293 75 S C -0.462 174.367 174.600 0.381 0.000 1.292 75 S CA -0.291 58.095 58.200 0.311 0.000 1.063 75 S CB -0.168 63.181 63.200 0.248 0.000 0.831 75 S HN 0.563 nan 8.310 nan 0.000 0.499 76 c N 5.347 124.111 118.600 0.274 0.000 2.648 76 c HA 0.172 4.114 4.570 -1.046 0.000 0.419 76 c C 1.478 175.738 174.090 0.282 0.000 1.352 76 c CA -0.441 56.019 56.329 0.218 0.000 1.816 76 c CB -1.092 41.494 42.510 0.128 0.000 2.598 76 c HN 1.075 nan 8.230 nan 0.000 0.598 77 W N 1.198 122.535 121.300 0.062 0.000 1.807 77 W HA 0.387 4.418 4.660 -1.050 0.000 0.251 77 W C 0.668 177.199 176.519 0.020 0.000 0.848 77 W CA 0.152 57.519 57.345 0.036 0.000 1.157 77 W CB -0.715 28.759 29.460 0.024 0.000 0.992 77 W HN 0.927 nan 8.180 nan 0.000 0.506 78 G N 1.370 109.859 108.800 -0.519 0.000 2.163 78 G HA2 -0.141 3.191 3.960 -1.046 0.000 0.213 78 G HA3 -0.141 3.191 3.960 -1.046 0.000 0.213 78 G C 0.585 174.982 174.900 -0.838 0.000 0.991 78 G CA -0.232 44.575 45.100 -0.488 0.000 0.653 78 G HN 0.641 nan 8.290 nan 0.000 0.518 79 G N -0.144 107.637 108.800 -1.699 0.000 2.491 79 G HA2 0.416 3.748 3.960 -1.046 0.000 0.242 79 G HA3 0.416 3.748 3.960 -1.046 0.000 0.242 79 G C 0.660 175.191 174.900 -0.616 0.000 1.266 79 G CA 0.449 44.711 45.100 -1.397 0.000 0.844 79 G HN 0.088 nan 8.290 nan 0.000 0.571 80 D N 0.594 120.766 120.400 -0.380 0.000 2.264 80 D HA -0.137 3.875 4.640 -1.046 0.000 0.208 80 D C 2.112 178.215 176.300 -0.329 0.000 0.966 80 D CA 0.898 54.724 54.000 -0.290 0.000 0.864 80 D CB 0.114 40.794 40.800 -0.199 0.000 0.933 80 D HN 0.610 nan 8.370 nan 0.000 0.499 81 N N 0.585 119.119 118.700 -0.277 0.000 2.521 81 N HA -0.136 3.977 4.740 -1.046 0.000 0.188 81 N C 0.821 176.161 175.510 -0.283 0.000 1.146 81 N CA 0.342 53.230 53.050 -0.271 0.000 0.893 81 N CB -0.134 38.301 38.487 -0.087 0.000 0.975 81 N HN 0.277 nan 8.380 nan 0.000 0.451 82 Q N -0.185 119.444 119.800 -0.286 0.000 2.198 82 Q HA 0.232 3.944 4.340 -1.046 0.000 0.209 82 Q C -0.467 175.425 176.000 -0.180 0.000 0.848 82 Q CA -0.019 55.724 55.803 -0.100 0.000 0.974 82 Q CB 0.704 29.381 28.738 -0.102 0.000 1.115 82 Q HN 0.319 nan 8.270 nan 0.000 0.494 83 K N 0.278 120.369 120.400 -0.514 0.000 2.207 83 K HA 0.487 4.179 4.320 -1.046 0.000 0.255 83 K C -1.301 174.853 176.600 -0.744 0.000 0.941 83 K CA -0.317 55.729 56.287 -0.401 0.000 0.825 83 K CB 1.327 33.660 32.500 -0.278 0.000 1.119 83 K HN -0.079 nan 8.250 nan 0.000 0.430 84 W N 0.868 122.123 121.300 -0.075 0.000 3.217 84 W HA 0.441 4.569 4.660 -0.888 0.000 0.323 84 W C -0.480 176.000 176.519 -0.065 0.000 1.216 84 W CA -0.781 56.516 57.345 -0.081 0.000 1.194 84 W CB 1.559 30.949 29.460 -0.116 0.000 1.397 84 W HN 0.194 nan 8.180 nan 0.000 0.537 85 R N 2.142 122.748 120.500 0.177 0.000 2.532 85 R HA 0.504 4.217 4.340 -1.046 0.000 0.297 85 R C -1.445 174.910 176.300 0.093 0.000 0.984 85 R CA -1.345 54.813 56.100 0.097 0.000 0.884 85 R CB 2.363 32.692 30.300 0.047 0.000 1.182 85 R HN 0.438 nan 8.270 nan 0.000 0.442 86 L N 3.555 124.817 121.223 0.066 0.000 2.281 86 L HA 0.303 4.015 4.340 -1.046 0.000 0.285 86 L C -0.535 176.370 176.870 0.058 0.000 1.074 86 L CA 0.028 54.904 54.840 0.059 0.000 0.817 86 L CB 0.535 42.619 42.059 0.042 0.000 1.168 86 L HN 0.486 nan 8.230 nan 0.000 0.434 87 N N 2.312 121.053 118.700 0.068 0.000 2.485 87 N HA 0.277 4.389 4.740 -1.046 0.000 0.280 87 N C 0.666 176.208 175.510 0.052 0.000 1.205 87 N CA -0.445 52.639 53.050 0.055 0.000 0.959 87 N CB 1.740 40.261 38.487 0.056 0.000 1.206 87 N HN 0.613 nan 8.380 nan 0.000 0.545 88 S N 0.060 115.784 115.700 0.040 0.000 2.447 88 S HA -0.141 3.701 4.470 -1.046 0.000 0.233 88 S C 0.803 175.423 174.600 0.034 0.000 1.006 88 S CA 0.964 59.184 58.200 0.033 0.000 0.957 88 S CB -0.229 62.986 63.200 0.024 0.000 0.773 88 S HN 0.659 nan 8.310 nan 0.000 0.507 89 D N 0.080 120.503 120.400 0.038 0.000 2.328 89 D HA 0.209 4.222 4.640 -1.046 0.000 0.226 89 D C 1.224 177.551 176.300 0.045 0.000 1.066 89 D CA 0.664 54.684 54.000 0.035 0.000 0.861 89 D CB -0.590 40.229 40.800 0.033 0.000 0.912 89 D HN 0.335 nan 8.370 nan 0.000 0.521 90 G N 0.259 109.099 108.800 0.066 0.000 2.176 90 G HA2 -0.296 3.036 3.960 -1.046 0.000 0.253 90 G HA3 -0.296 3.036 3.960 -1.046 0.000 0.253 90 G C 0.402 175.413 174.900 0.185 0.000 0.979 90 G CA 0.393 45.551 45.100 0.098 0.000 0.641 90 G HN 0.838 nan 8.290 nan 0.000 0.530 91 S N -0.637 115.161 115.700 0.162 0.000 2.576 91 S HA 0.615 4.457 4.470 -1.046 0.000 0.276 91 S C 0.055 174.778 174.600 0.204 0.000 1.339 91 S CA -0.136 58.197 58.200 0.222 0.000 1.039 91 S CB 2.403 65.692 63.200 0.150 0.000 0.902 91 S HN 1.024 nan 8.310 nan 0.000 0.516 92 V N 3.608 123.645 119.914 0.204 0.000 2.313 92 V HA 0.380 3.872 4.120 -1.046 0.000 0.278 92 V C -0.395 175.804 176.094 0.175 0.000 1.017 92 V CA -0.665 61.674 62.300 0.065 0.000 0.823 92 V CB 1.082 32.748 31.823 -0.262 0.000 1.010 92 V HN 0.838 nan 8.190 nan 0.000 0.443 93 V N 3.846 123.884 119.914 0.206 0.000 2.435 93 V HA 0.601 4.093 4.120 -1.046 0.000 0.290 93 V C 0.945 177.136 176.094 0.161 0.000 1.030 93 V CA -0.535 61.874 62.300 0.182 0.000 0.881 93 V CB 1.815 33.690 31.823 0.088 0.000 0.983 93 V HN 0.890 nan 8.190 nan 0.000 0.445 94 G N 2.987 111.798 108.800 0.018 0.000 2.343 94 G HA2 0.326 3.658 3.960 -1.046 0.000 0.254 94 G HA3 0.326 3.658 3.960 -1.046 0.000 0.254 94 G C 0.949 175.633 174.900 -0.358 0.000 1.277 94 G CA -0.242 44.529 45.100 -0.548 0.000 0.909 94 G HN 0.564 nan 8.290 nan 0.000 0.502 95 V N 2.232 121.891 119.914 -0.426 0.000 2.343 95 V HA -0.243 3.249 4.120 -1.046 0.000 0.247 95 V C 2.851 178.814 176.094 -0.218 0.000 1.051 95 V CA 2.407 64.555 62.300 -0.254 0.000 1.036 95 V CB -0.599 31.080 31.823 -0.240 0.000 0.654 95 V HN 0.893 nan 8.190 nan 0.000 0.451 96 Q N 0.406 120.044 119.800 -0.270 0.000 2.050 96 Q HA -0.203 3.509 4.340 -1.046 0.000 0.202 96 Q C 2.339 178.254 176.000 -0.141 0.000 0.980 96 Q CA 2.408 58.098 55.803 -0.188 0.000 0.840 96 Q CB -0.118 28.504 28.738 -0.193 0.000 0.898 96 Q HN 0.756 nan 8.270 nan 0.000 0.424 97 S N -1.875 113.731 115.700 -0.157 0.000 2.458 97 S HA 0.178 4.020 4.470 -1.046 0.000 0.223 97 S C 1.485 176.041 174.600 -0.073 0.000 1.019 97 S CA 0.603 58.744 58.200 -0.099 0.000 0.937 97 S CB 0.340 63.489 63.200 -0.085 0.000 0.788 97 S HN 0.707 nan 8.310 nan 0.000 0.511 98 G N 1.143 109.895 108.800 -0.081 0.000 2.155 98 G HA2 -0.235 3.097 3.960 -1.046 0.000 0.257 98 G HA3 -0.235 3.097 3.960 -1.046 0.000 0.257 98 G C -0.037 174.856 174.900 -0.013 0.000 0.983 98 G CA 0.676 45.749 45.100 -0.044 0.000 0.676 98 G HN 0.557 nan 8.290 nan 0.000 0.528 99 L N -0.522 120.698 121.223 -0.004 0.000 2.375 99 L HA 0.578 4.290 4.340 -1.046 0.000 0.268 99 L C 0.867 177.806 176.870 0.115 0.000 1.058 99 L CA -1.132 53.734 54.840 0.042 0.000 0.803 99 L CB 1.461 43.543 42.059 0.039 0.000 1.212 99 L HN 0.167 nan 8.230 nan 0.000 0.451 100 c N 1.811 120.504 118.600 0.155 0.000 2.365 100 c HA 0.376 4.318 4.570 -1.046 0.000 0.351 100 c C 0.539 174.777 174.090 0.247 0.000 1.240 100 c CA -0.855 55.599 56.329 0.209 0.000 2.062 100 c CB 0.715 43.349 42.510 0.207 0.000 2.387 100 c HN 0.519 nan 8.230 nan 0.000 0.537 101 L N 3.812 125.170 121.223 0.224 0.000 2.540 101 L HA 0.141 3.853 4.340 -1.046 0.000 0.276 101 L C 0.259 177.352 176.870 0.371 0.000 1.212 101 L CA 1.169 56.093 54.840 0.141 0.000 0.893 101 L CB 0.042 41.935 42.059 -0.276 0.000 1.138 101 L HN 0.705 nan 8.230 nan 0.000 0.491 102 D N 3.248 123.830 120.400 0.303 0.000 2.970 102 D HA 0.338 4.351 4.640 -1.046 0.000 0.230 102 D C -0.969 175.444 176.300 0.188 0.000 1.276 102 D CA -0.477 53.674 54.000 0.252 0.000 0.910 102 D CB 2.126 43.045 40.800 0.198 0.000 1.590 102 D HN 0.509 nan 8.370 nan 0.000 0.551 103 A N 3.703 126.608 122.820 0.142 0.000 2.350 103 A HA 0.397 4.089 4.320 -1.046 0.000 0.293 103 A C 0.458 178.039 177.584 -0.005 0.000 1.231 103 A CA -0.426 51.658 52.037 0.078 0.000 0.883 103 A CB 0.367 19.382 19.000 0.024 0.000 1.133 103 A HN 0.426 nan 8.150 nan 0.000 0.533 104 V N 2.947 122.861 119.914 0.000 0.000 2.644 104 V HA 0.293 3.785 4.120 -1.046 0.000 0.305 104 V C 1.669 177.724 176.094 -0.066 0.000 1.053 104 V CA 1.780 64.053 62.300 -0.045 0.000 1.186 104 V CB 0.147 31.965 31.823 -0.007 0.000 0.895 104 V HN 1.876 nan 8.190 nan 0.000 0.490 105 G N 4.720 113.451 108.800 -0.115 0.000 2.168 105 G HA2 -0.353 2.979 3.960 -1.046 0.000 0.257 105 G HA3 -0.353 2.979 3.960 -1.046 0.000 0.257 105 G C 0.569 175.418 174.900 -0.086 0.000 0.997 105 G CA 0.728 45.771 45.100 -0.095 0.000 0.708 105 G HN 1.439 nan 8.290 nan 0.000 0.520 106 N N -1.618 117.023 118.700 -0.100 0.000 2.714 106 N HA -0.117 3.995 4.740 -1.046 0.000 0.250 106 N C 0.930 176.398 175.510 -0.070 0.000 1.117 106 N CA 2.287 55.285 53.050 -0.086 0.000 0.719 106 N CB -1.189 37.250 38.487 -0.080 0.000 1.081 106 N HN 1.772 nan 8.380 nan 0.000 0.557 107 G N -1.348 107.419 108.800 -0.056 0.000 2.491 107 G HA2 0.364 3.696 3.960 -1.046 0.000 0.242 107 G HA3 0.364 3.696 3.960 -1.046 0.000 0.242 107 G C 1.049 175.918 174.900 -0.052 0.000 1.266 107 G CA 0.362 45.436 45.100 -0.043 0.000 0.844 107 G HN 0.541 nan 8.290 nan 0.000 0.571 108 T N -1.758 112.763 114.554 -0.055 0.000 2.975 108 T HA 0.537 4.259 4.350 -1.046 0.000 0.261 108 T C 1.102 175.762 174.700 -0.066 0.000 0.984 108 T CA 0.603 62.662 62.100 -0.067 0.000 0.911 108 T CB 0.262 69.083 68.868 -0.077 0.000 1.127 108 T HN 0.854 nan 8.240 nan 0.000 0.514 109 A N 2.195 124.979 122.820 -0.060 0.000 2.332 109 A HA 0.518 4.210 4.320 -1.046 0.000 0.258 109 A C 0.282 177.809 177.584 -0.094 0.000 1.087 109 A CA -0.641 51.344 52.037 -0.085 0.000 0.802 109 A CB -0.097 18.863 19.000 -0.067 0.000 1.042 109 A HN 0.363 nan 8.150 nan 0.000 0.489 110 N N 0.153 118.725 118.700 -0.213 0.000 2.294 110 N HA 0.201 4.313 4.740 -1.046 0.000 0.263 110 N C 1.205 176.717 175.510 0.004 0.000 1.281 110 N CA 1.872 54.726 53.050 -0.326 0.000 0.846 110 N CB 0.563 38.498 38.487 -0.920 0.000 1.061 110 N HN 1.308 nan 8.380 nan 0.000 0.478 111 G N 1.177 110.146 108.800 0.281 0.000 2.195 111 G HA2 -0.284 3.048 3.960 -1.046 0.000 0.246 111 G HA3 -0.284 3.048 3.960 -1.046 0.000 0.246 111 G C 0.209 175.210 174.900 0.168 0.000 0.984 111 G CA 0.283 45.567 45.100 0.307 0.000 0.633 111 G HN 0.624 nan 8.290 nan 0.000 0.525 112 T N 2.461 117.085 114.554 0.116 0.000 2.871 112 T HA 0.407 4.129 4.350 -1.046 0.000 0.296 112 T C 1.075 175.833 174.700 0.097 0.000 0.998 112 T CA 0.235 62.383 62.100 0.079 0.000 1.162 112 T CB 0.729 69.626 68.868 0.048 0.000 0.947 112 T HN 0.370 nan 8.240 nan 0.000 0.536 113 L N 3.729 124.999 121.223 0.078 0.000 2.453 113 L HA 0.404 4.116 4.340 -1.046 0.000 0.261 113 L C 0.300 177.215 176.870 0.075 0.000 1.179 113 L CA -0.849 54.037 54.840 0.077 0.000 0.813 113 L CB 0.385 42.483 42.059 0.064 0.000 1.110 113 L HN 0.405 nan 8.230 nan 0.000 0.466 114 I N 1.538 122.149 120.570 0.068 0.000 2.441 114 I HA 0.359 3.901 4.170 -1.046 0.000 0.295 114 I C -0.095 176.058 176.117 0.060 0.000 0.994 114 I CA -0.317 61.019 61.300 0.061 0.000 1.144 114 I CB 1.511 39.510 38.000 -0.001 0.000 1.314 114 I HN 0.721 nan 8.210 nan 0.000 0.445 115 Q N 5.509 125.361 119.800 0.086 0.000 2.605 115 Q HA 0.719 4.432 4.340 -1.046 0.000 0.296 115 Q C -1.683 174.413 176.000 0.160 0.000 1.056 115 Q CA -1.008 54.865 55.803 0.117 0.000 0.778 115 Q CB 2.425 31.236 28.738 0.121 0.000 1.497 115 Q HN 0.440 nan 8.270 nan 0.000 0.443 116 L N 1.233 122.570 121.223 0.189 0.000 2.350 116 L HA 0.561 4.273 4.340 -1.046 0.000 0.275 116 L C -1.125 175.914 176.870 0.283 0.000 1.099 116 L CA -0.658 54.311 54.840 0.215 0.000 0.808 116 L CB 0.638 42.799 42.059 0.170 0.000 1.149 116 L HN 0.637 nan 8.230 nan 0.000 0.442 117 Y N 0.150 120.505 120.300 0.090 0.000 2.592 117 Y HA 0.188 4.108 4.550 -1.050 0.000 0.334 117 Y C 0.030 175.967 175.900 0.063 0.000 1.136 117 Y CA -0.812 57.330 58.100 0.069 0.000 1.042 117 Y CB 1.806 40.307 38.460 0.068 0.000 1.325 117 Y HN 0.496 nan 8.280 nan 0.000 0.457 118 T N 3.459 117.787 114.554 -0.377 0.000 2.905 118 T HA 0.011 3.733 4.350 -1.046 0.000 0.299 118 T C -0.169 174.543 174.700 0.020 0.000 1.024 118 T CA 0.373 62.355 62.100 -0.197 0.000 1.151 118 T CB -0.578 68.098 68.868 -0.320 0.000 0.987 118 T HN 0.624 nan 8.240 nan 0.000 0.535 119 c N 4.325 122.951 118.600 0.043 0.000 2.651 119 c HA 0.246 4.188 4.570 -1.046 0.000 0.410 119 c C 1.924 176.058 174.090 0.075 0.000 1.372 119 c CA -0.199 56.180 56.329 0.084 0.000 1.707 119 c CB -0.789 41.761 42.510 0.067 0.000 2.501 119 c HN 1.089 nan 8.230 nan 0.000 0.598 120 S N 1.380 117.137 115.700 0.096 0.000 2.604 120 S HA 0.075 3.917 4.470 -1.046 0.000 0.235 120 S C 0.788 175.416 174.600 0.048 0.000 1.043 120 S CA 0.498 58.742 58.200 0.073 0.000 0.997 120 S CB -0.368 62.890 63.200 0.097 0.000 0.956 120 S HN 0.850 nan 8.310 nan 0.000 0.535 121 N N 1.600 120.330 118.700 0.050 0.000 2.741 121 N HA -0.119 3.993 4.740 -1.046 0.000 0.251 121 N C 0.241 175.748 175.510 -0.004 0.000 1.112 121 N CA 0.977 54.042 53.050 0.025 0.000 0.750 121 N CB -1.765 36.734 38.487 0.020 0.000 1.119 121 N HN 0.786 nan 8.380 nan 0.000 0.561 122 G N -0.830 107.967 108.800 -0.004 0.000 2.667 122 G HA2 0.298 3.630 3.960 -1.046 0.000 0.250 122 G HA3 0.298 3.630 3.960 -1.046 0.000 0.250 122 G C 1.147 175.994 174.900 -0.088 0.000 1.212 122 G CA 0.299 45.377 45.100 -0.036 0.000 0.874 122 G HN 0.670 nan 8.290 nan 0.000 0.561 123 S N -0.083 115.550 115.700 -0.112 0.000 2.474 123 S HA -0.158 3.684 4.470 -1.046 0.000 0.235 123 S C 1.732 176.169 174.600 -0.272 0.000 0.997 123 S CA 1.149 59.246 58.200 -0.173 0.000 0.949 123 S CB -0.261 62.854 63.200 -0.142 0.000 0.766 123 S HN 0.743 nan 8.310 nan 0.000 0.517 124 N N 1.142 119.709 118.700 -0.222 0.000 2.461 124 N HA -0.022 4.090 4.740 -1.046 0.000 0.188 124 N C 0.893 176.245 175.510 -0.263 0.000 1.134 124 N CA 0.271 53.163 53.050 -0.264 0.000 0.878 124 N CB -0.333 38.067 38.487 -0.146 0.000 0.972 124 N HN 0.632 nan 8.380 nan 0.000 0.456 125 Q N -0.502 119.157 119.800 -0.234 0.000 2.149 125 Q HA 0.275 3.987 4.340 -1.046 0.000 0.221 125 Q C -0.345 175.553 176.000 -0.171 0.000 0.807 125 Q CA -0.254 55.521 55.803 -0.046 0.000 1.000 125 Q CB 1.249 30.040 28.738 0.088 0.000 1.157 125 Q HN 0.240 nan 8.270 nan 0.000 0.487 126 R N -0.011 120.187 120.500 -0.504 0.000 2.532 126 R HA 0.497 4.210 4.340 -1.046 0.000 0.295 126 R C -1.378 174.515 176.300 -0.677 0.000 0.968 126 R CA -0.184 55.701 56.100 -0.358 0.000 0.916 126 R CB 1.169 31.352 30.300 -0.194 0.000 1.124 126 R HN -0.056 nan 8.270 nan 0.000 0.463 127 W N 0.091 121.372 121.300 -0.031 0.000 3.107 127 W HA 0.365 4.506 4.660 -0.864 0.000 0.331 127 W C -0.244 176.257 176.519 -0.031 0.000 1.204 127 W CA -0.578 56.741 57.345 -0.044 0.000 1.184 127 W CB 1.798 31.215 29.460 -0.072 0.000 1.421 127 W HN 0.543 nan 8.180 nan 0.000 0.544 128 T N -1.529 113.148 114.554 0.205 0.000 2.930 128 T HA 0.558 4.280 4.350 -1.046 0.000 0.290 128 T C 0.277 175.046 174.700 0.115 0.000 1.052 128 T CA -0.995 61.178 62.100 0.121 0.000 1.017 128 T CB 2.242 71.151 68.868 0.068 0.000 1.137 128 T HN 0.430 nan 8.240 nan 0.000 0.511 129 R N 0.557 121.104 120.500 0.077 0.000 2.397 129 R HA 0.289 4.001 4.340 -1.046 0.000 0.241 129 R C 0.744 177.079 176.300 0.059 0.000 0.914 129 R CA 0.765 56.903 56.100 0.064 0.000 1.071 129 R CB -0.483 29.846 30.300 0.049 0.000 1.116 129 R HN 1.183 nan 8.270 nan 0.000 0.524 130 T N 0.000 114.587 114.554 0.055 0.000 3.816 130 T HA 0.000 3.722 4.350 -1.046 0.000 0.228 130 T CA 0.000 62.127 62.100 0.046 0.000 1.349 130 T CB 0.000 68.894 68.868 0.044 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658