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 3bp9_1_D DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG R 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.801 177.300 -0.832 0.000 1.155 1 P CA 0.000 62.374 63.100 -1.209 0.000 0.800 1 P CB 0.000 30.489 31.700 -2.018 0.000 0.726 2 L N 1.057 122.049 121.223 -0.385 0.000 2.354 2 L HA 0.876 5.216 4.340 0.000 0.000 0.264 2 L C 0.143 177.043 176.870 0.049 0.000 1.008 2 L CA -0.729 54.029 54.840 -0.136 0.000 0.819 2 L CB 2.463 44.407 42.059 -0.193 0.000 1.339 2 L HN 0.544 nan 8.230 nan 0.000 0.420 3 R N 1.188 121.762 120.500 0.123 0.000 2.733 3 R HA 0.534 4.874 4.340 0.000 0.000 0.272 3 R C -1.838 174.495 176.300 0.055 0.000 1.029 3 R CA -1.025 55.144 56.100 0.114 0.000 0.888 3 R CB 1.305 31.719 30.300 0.190 0.000 1.251 3 R HN 0.328 nan 8.270 nan 0.000 0.464 4 L N 1.806 123.051 121.223 0.036 0.000 2.418 4 L HA 0.407 4.747 4.340 0.000 0.000 0.274 4 L C 0.201 177.082 176.870 0.018 0.000 1.135 4 L CA 0.871 55.726 54.840 0.026 0.000 0.870 4 L CB 0.934 43.005 42.059 0.020 0.000 1.154 4 L HN 0.815 nan 8.230 nan 0.000 0.462 5 G N 2.926 111.740 108.800 0.023 0.000 2.502 5 G HA2 0.420 4.380 3.960 0.000 0.000 0.305 5 G HA3 0.420 4.380 3.960 0.000 0.000 0.305 5 G C 0.862 175.766 174.900 0.007 0.000 1.190 5 G CA -0.215 44.892 45.100 0.013 0.000 0.933 5 G HN 0.914 nan 8.290 nan 0.000 0.503 6 G N 0.609 109.407 108.800 -0.003 0.000 2.507 6 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 6 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 6 G C 1.482 176.386 174.900 0.007 0.000 1.119 6 G CA 1.370 46.469 45.100 -0.002 0.000 0.751 6 G HN 0.723 nan 8.290 nan 0.000 0.574 7 N N 0.464 119.174 118.700 0.016 0.000 2.521 7 N HA 0.158 4.899 4.740 0.000 0.000 0.188 7 N C 1.632 177.157 175.510 0.026 0.000 1.146 7 N CA 1.187 54.250 53.050 0.022 0.000 0.893 7 N CB -0.379 38.125 38.487 0.029 0.000 0.975 7 N HN 0.613 nan 8.380 nan 0.000 0.451 8 G N -2.390 106.426 108.800 0.025 0.000 2.179 8 G HA2 -0.286 3.675 3.960 0.000 0.000 0.260 8 G HA3 -0.286 3.675 3.960 0.000 0.000 0.260 8 G C 0.176 175.101 174.900 0.041 0.000 0.977 8 G CA 0.758 45.875 45.100 0.028 0.000 0.641 8 G HN 0.940 nan 8.290 nan 0.000 0.533 9 Q N 0.325 120.156 119.800 0.052 0.000 2.214 9 Q HA 0.841 5.181 4.340 0.000 0.000 0.251 9 Q C 0.445 176.492 176.000 0.079 0.000 0.936 9 Q CA -0.565 55.284 55.803 0.077 0.000 0.894 9 Q CB 1.010 29.805 28.738 0.094 0.000 1.252 9 Q HN 0.780 nan 8.270 nan 0.000 0.448 10 L N 1.491 122.771 121.223 0.095 0.000 2.482 10 L HA 0.267 4.607 4.340 0.000 0.000 0.273 10 L C 0.678 177.581 176.870 0.055 0.000 1.228 10 L CA 0.951 55.813 54.840 0.038 0.000 0.827 10 L CB 1.046 43.081 42.059 -0.040 0.000 1.099 10 L HN 0.975 nan 8.230 nan 0.000 0.494 11 Q N 1.615 121.425 119.800 0.016 0.000 2.309 11 Q HA 0.290 4.631 4.340 0.000 0.000 0.273 11 Q C -1.946 174.128 176.000 0.124 0.000 1.040 11 Q CA -0.791 55.070 55.803 0.097 0.000 0.834 11 Q CB 1.493 30.292 28.738 0.101 0.000 1.345 11 Q HN 0.478 nan 8.270 nan 0.000 0.414 12 Y N 3.668 124.008 120.300 0.067 0.000 2.323 12 Y HA 0.639 5.189 4.550 0.000 0.000 0.331 12 Y C -1.482 174.552 175.900 0.224 0.000 1.092 12 Y CA -0.326 57.807 58.100 0.054 0.000 1.150 12 Y CB 0.999 39.501 38.460 0.069 0.000 1.200 12 Y HN 0.751 nan 8.280 nan 0.000 0.472 13 W N 8.558 129.309 121.300 -0.915 0.000 3.274 13 W HA 0.689 5.350 4.660 0.000 0.000 0.327 13 W C -3.291 172.662 176.519 -0.944 0.000 1.172 13 W CA -2.454 54.494 57.345 -0.662 0.000 1.217 13 W CB 0.814 30.097 29.460 -0.295 0.000 1.376 13 W HN 0.404 nan 8.180 nan 0.000 0.507 14 P HA 0.180 nan 4.420 nan 0.000 0.272 14 P C -0.459 176.569 177.300 -0.453 0.000 1.240 14 P CA 0.083 62.891 63.100 -0.486 0.000 0.791 14 P CB 0.938 32.631 31.700 -0.011 0.000 0.978 15 F N -0.142 119.649 119.950 -0.265 0.000 2.553 15 F HA 0.020 4.547 4.527 0.000 0.000 0.356 15 F C 1.858 177.608 175.800 -0.084 0.000 1.142 15 F CA 0.311 58.200 58.000 -0.186 0.000 1.322 15 F CB 0.341 39.240 39.000 -0.168 0.000 1.126 15 F HN 0.202 nan 8.300 nan 0.000 0.599 16 S N 1.264 117.079 115.700 0.191 0.000 2.548 16 S HA 0.071 4.542 4.470 0.000 0.000 0.277 16 S C 1.123 175.699 174.600 -0.040 0.000 1.315 16 S CA -0.336 57.912 58.200 0.081 0.000 1.050 16 S CB 0.945 64.190 63.200 0.074 0.000 0.918 16 S HN 0.749 nan 8.310 nan 0.000 0.497 17 S N 3.843 119.529 115.700 -0.024 0.000 2.447 17 S HA -0.065 4.405 4.470 0.000 0.000 0.233 17 S C 1.841 176.386 174.600 -0.093 0.000 1.006 17 S CA 1.183 59.331 58.200 -0.088 0.000 0.957 17 S CB -0.521 62.737 63.200 0.097 0.000 0.773 17 S HN 0.615 nan 8.310 nan 0.000 0.507 18 S N 2.035 117.698 115.700 -0.062 0.000 2.368 18 S HA -0.091 4.379 4.470 0.000 0.000 0.225 18 S C 1.573 176.000 174.600 -0.288 0.000 1.030 18 S CA 1.358 59.506 58.200 -0.087 0.000 0.999 18 S CB -0.574 62.594 63.200 -0.054 0.000 0.844 18 S HN 0.577 nan 8.310 nan 0.000 0.459 19 D N 1.413 121.532 120.400 -0.468 0.000 2.097 19 D HA -0.055 4.585 4.640 0.000 0.000 0.195 19 D C 1.938 177.392 176.300 -1.410 0.000 0.989 19 D CA 0.873 54.243 54.000 -1.049 0.000 0.827 19 D CB -0.378 39.769 40.800 -1.089 0.000 0.966 19 D HN 0.304 nan 8.370 nan 0.000 0.456 20 L N -0.520 120.140 121.223 -0.938 0.000 2.027 20 L HA -0.182 4.158 4.340 0.000 0.000 0.206 20 L C 2.523 179.152 176.870 -0.402 0.000 1.074 20 L CA 1.126 55.581 54.840 -0.643 0.000 0.745 20 L CB -0.595 41.060 42.059 -0.674 0.000 0.898 20 L HN 0.106 nan 8.230 nan 0.000 0.433 21 Y N -0.198 119.985 120.300 -0.194 0.000 2.242 21 Y HA -0.177 4.374 4.550 0.000 0.000 0.291 21 Y C 2.589 178.435 175.900 -0.090 0.000 1.137 21 Y CA 0.686 58.724 58.100 -0.103 0.000 1.181 21 Y CB -0.317 38.095 38.460 -0.080 0.000 0.989 21 Y HN 0.245 nan 8.280 nan 0.000 0.527 22 N N -0.470 118.203 118.700 -0.045 0.000 2.069 22 N HA -0.206 4.534 4.740 0.000 0.000 0.191 22 N C 1.452 177.000 175.510 0.063 0.000 1.031 22 N CA 1.453 54.479 53.050 -0.039 0.000 0.852 22 N CB -0.721 37.687 38.487 -0.130 0.000 1.018 22 N HN 0.390 nan 8.380 nan 0.000 0.423 23 W N 1.833 123.109 121.300 -0.039 0.000 2.325 23 W HA -0.078 4.583 4.660 0.002 0.000 0.299 23 W C 2.271 178.771 176.519 -0.033 0.000 1.215 23 W CA 0.610 57.920 57.345 -0.059 0.000 1.244 23 W CB -0.971 28.408 29.460 -0.134 0.000 1.140 23 W HN 0.232 nan 8.180 nan 0.000 0.523 24 K N 0.226 120.733 120.400 0.179 0.000 2.097 24 K HA -0.154 4.166 4.320 0.000 0.000 0.205 24 K C 1.555 178.222 176.600 0.111 0.000 1.050 24 K CA 1.577 57.944 56.287 0.133 0.000 0.938 24 K CB -0.147 32.441 32.500 0.146 0.000 0.718 24 K HN -0.056 nan 8.250 nan 0.000 0.442 25 N N 0.634 119.398 118.700 0.107 0.000 2.416 25 N HA -0.047 4.694 4.740 0.000 0.000 0.177 25 N C 0.447 175.998 175.510 0.068 0.000 1.036 25 N CA 0.662 53.758 53.050 0.076 0.000 0.901 25 N CB 0.072 38.597 38.487 0.063 0.000 0.976 25 N HN 0.236 nan 8.380 nan 0.000 0.444 26 N N 0.940 119.692 118.700 0.086 0.000 2.279 26 N HA 0.116 4.856 4.740 0.000 0.000 0.226 26 N C -0.672 174.881 175.510 0.072 0.000 1.126 26 N CA 0.107 53.202 53.050 0.076 0.000 0.846 26 N CB 0.439 38.981 38.487 0.091 0.000 1.050 26 N HN 0.217 nan 8.380 nan 0.000 0.502 27 N N 0.967 119.708 118.700 0.069 0.000 2.357 27 N HA 0.365 5.105 4.740 0.000 0.000 0.284 27 N C -2.731 172.807 175.510 0.046 0.000 1.236 27 N CA -0.905 52.177 53.050 0.054 0.000 0.774 27 N CB 2.597 41.120 38.487 0.059 0.000 1.534 27 N HN -0.052 nan 8.380 nan 0.000 0.478 28 P HA 0.030 nan 4.420 nan 0.000 0.272 28 P C 0.287 177.615 177.300 0.046 0.000 1.223 28 P CA -0.103 63.014 63.100 0.028 0.000 0.784 28 P CB 0.435 32.140 31.700 0.008 0.000 0.923 29 S N 1.520 117.252 115.700 0.052 0.000 2.589 29 S HA -0.089 4.382 4.470 0.000 0.000 0.256 29 S C 1.073 175.740 174.600 0.112 0.000 1.383 29 S CA -0.177 58.074 58.200 0.086 0.000 0.983 29 S CB -0.299 62.946 63.200 0.075 0.000 0.908 29 S HN 0.397 nan 8.310 nan 0.000 0.572 30 F N 1.390 121.335 119.950 -0.007 0.000 2.171 30 F HA 0.003 4.530 4.527 0.000 0.000 0.300 30 F C 2.557 178.350 175.800 -0.011 0.000 1.090 30 F CA 1.909 59.901 58.000 -0.013 0.000 1.293 30 F CB -0.856 38.135 39.000 -0.015 0.000 1.013 30 F HN 0.632 nan 8.300 nan 0.000 0.486 31 S N -0.072 115.646 115.700 0.030 0.000 2.345 31 S HA -0.147 4.323 4.470 0.000 0.000 0.219 31 S C 1.773 176.319 174.600 -0.089 0.000 1.031 31 S CA 1.202 59.369 58.200 -0.056 0.000 0.984 31 S CB -0.332 62.883 63.200 0.024 0.000 0.874 31 S HN 0.404 nan 8.310 nan 0.000 0.451 32 E N 0.777 120.951 120.200 -0.042 0.000 2.055 32 E HA -0.172 4.178 4.350 0.000 0.000 0.209 32 E C 0.406 176.959 176.600 -0.079 0.000 1.036 32 E CA 1.422 57.795 56.400 -0.044 0.000 0.849 32 E CB 0.068 29.758 29.700 -0.018 0.000 0.767 32 E HN 0.187 nan 8.360 nan 0.000 0.461 33 D N -1.661 118.682 120.400 -0.095 0.000 2.405 33 D HA 0.097 4.737 4.640 0.000 0.000 0.264 33 D C -2.104 174.082 176.300 -0.191 0.000 1.240 33 D CA -1.947 51.983 54.000 -0.117 0.000 0.893 33 D CB 0.974 41.736 40.800 -0.063 0.000 1.198 33 D HN -0.146 nan 8.370 nan 0.000 0.514 34 P HA -0.042 nan 4.420 nan 0.000 0.218 34 P C 1.404 178.516 177.300 -0.314 0.000 1.149 34 P CA 0.663 63.326 63.100 -0.729 0.000 0.817 34 P CB 0.332 31.349 31.700 -1.138 0.000 0.785 35 G N 0.081 108.768 108.800 -0.188 0.000 2.471 35 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 35 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 35 G C 1.815 176.694 174.900 -0.035 0.000 1.125 35 G CA 0.477 45.529 45.100 -0.080 0.000 0.775 35 G HN 0.168 nan 8.290 nan 0.000 0.548 36 K N 0.332 120.710 120.400 -0.036 0.000 2.116 36 K HA 0.236 4.556 4.320 0.000 0.000 0.203 36 K C 2.436 179.038 176.600 0.005 0.000 1.052 36 K CA 0.408 56.687 56.287 -0.013 0.000 0.952 36 K CB -0.579 31.914 32.500 -0.011 0.000 0.729 36 K HN 0.334 nan 8.250 nan 0.000 0.446 37 L N 0.503 121.755 121.223 0.049 0.000 2.156 37 L HA -0.135 4.206 4.340 0.000 0.000 0.208 37 L C 1.956 178.861 176.870 0.059 0.000 1.095 37 L CA 1.193 56.077 54.840 0.073 0.000 0.770 37 L CB -0.372 41.800 42.059 0.189 0.000 0.914 37 L HN 0.163 nan 8.230 nan 0.000 0.439 38 T N -0.207 114.417 114.554 0.116 0.000 2.777 38 T HA -0.137 4.213 4.350 0.000 0.000 0.266 38 T C 1.964 176.667 174.700 0.005 0.000 1.040 38 T CA 1.264 63.421 62.100 0.095 0.000 1.141 38 T CB -0.158 68.793 68.868 0.137 0.000 0.868 38 T HN 0.436 nan 8.240 nan 0.000 0.444 39 A N 0.913 123.727 122.820 -0.010 0.000 1.972 39 A HA 0.053 4.373 4.320 0.000 0.000 0.219 39 A C 2.261 179.801 177.584 -0.073 0.000 1.169 39 A CA 1.099 53.116 52.037 -0.032 0.000 0.635 39 A CB -0.742 18.242 19.000 -0.026 0.000 0.810 39 A HN 0.491 nan 8.150 nan 0.000 0.446 40 L N -0.653 120.506 121.223 -0.107 0.000 2.023 40 L HA -0.078 4.262 4.340 0.000 0.000 0.205 40 L C 2.358 179.056 176.870 -0.286 0.000 1.073 40 L CA 1.460 56.169 54.840 -0.218 0.000 0.745 40 L CB -0.233 41.672 42.059 -0.255 0.000 0.900 40 L HN 0.399 nan 8.230 nan 0.000 0.435 41 I N 0.003 120.441 120.570 -0.220 0.000 2.179 41 I HA -0.325 3.846 4.170 0.000 0.000 0.242 41 I C 2.521 178.558 176.117 -0.133 0.000 1.088 41 I CA 1.692 62.865 61.300 -0.211 0.000 1.357 41 I CB -0.431 37.482 38.000 -0.145 0.000 1.051 41 I HN 0.408 nan 8.210 nan 0.000 0.409 42 E N 0.623 120.773 120.200 -0.083 0.000 2.065 42 E HA -0.313 4.037 4.350 0.000 0.000 0.201 42 E C 2.286 178.859 176.600 -0.045 0.000 1.016 42 E CA 2.122 58.494 56.400 -0.046 0.000 0.818 42 E CB -0.133 29.550 29.700 -0.028 0.000 0.749 42 E HN 0.329 nan 8.360 nan 0.000 0.453 43 S N -0.741 114.919 115.700 -0.067 0.000 2.353 43 S HA -0.150 4.320 4.470 0.000 0.000 0.222 43 S C 2.043 176.634 174.600 -0.015 0.000 1.035 43 S CA 1.340 59.516 58.200 -0.039 0.000 1.025 43 S CB -0.351 62.819 63.200 -0.049 0.000 0.902 43 S HN 0.286 nan 8.310 nan 0.000 0.440 44 V N 2.309 122.158 119.914 -0.109 0.000 2.392 44 V HA -0.192 3.929 4.120 0.000 0.000 0.249 44 V C 2.300 178.443 176.094 0.081 0.000 1.059 44 V CA 1.835 64.103 62.300 -0.055 0.000 1.051 44 V CB -0.707 30.831 31.823 -0.476 0.000 0.658 44 V HN 0.484 nan 8.190 nan 0.000 0.455 45 L N -0.587 120.648 121.223 0.020 0.000 2.079 45 L HA -0.208 4.132 4.340 0.000 0.000 0.210 45 L C 2.501 179.423 176.870 0.087 0.000 1.081 45 L CA 1.993 56.874 54.840 0.069 0.000 0.752 45 L CB -0.875 41.212 42.059 0.046 0.000 0.896 45 L HN 0.381 nan 8.230 nan 0.000 0.433 46 T N -1.564 113.033 114.554 0.071 0.000 2.781 46 T HA -0.127 4.224 4.350 0.000 0.000 0.252 46 T C 1.959 176.713 174.700 0.090 0.000 1.039 46 T CA 1.727 63.868 62.100 0.069 0.000 1.147 46 T CB -0.296 68.600 68.868 0.047 0.000 0.865 46 T HN 0.524 nan 8.240 nan 0.000 0.423 47 T N 0.195 114.822 114.554 0.122 0.000 2.788 47 T HA -0.146 4.204 4.350 0.000 0.000 0.268 47 T C 1.581 176.305 174.700 0.040 0.000 1.044 47 T CA 1.391 63.548 62.100 0.094 0.000 1.139 47 T CB -0.507 68.433 68.868 0.120 0.000 0.867 47 T HN 0.454 nan 8.240 nan 0.000 0.454 48 H N 0.609 119.737 119.070 0.096 0.000 2.575 48 H HA 0.401 4.957 4.556 0.000 0.000 0.267 48 H C 0.730 176.012 175.328 -0.077 0.000 0.966 48 H CA -0.094 55.978 56.048 0.040 0.000 1.165 48 H CB 0.004 29.858 29.762 0.152 0.000 1.433 48 H HN 0.352 nan 8.280 nan 0.000 0.544 49 Q N 0.630 120.484 119.800 0.090 0.000 2.439 49 Q HA -0.132 4.208 4.340 0.000 0.000 0.325 49 Q C -2.366 173.642 176.000 0.014 0.000 1.372 49 Q CA -0.160 55.671 55.803 0.046 0.000 0.909 49 Q CB -0.750 27.997 28.738 0.015 0.000 1.167 49 Q HN 0.421 nan 8.270 nan 0.000 0.418 50 P HA -0.023 nan 4.420 nan 0.000 0.271 50 P C 0.386 177.759 177.300 0.122 0.000 1.216 50 P CA 0.371 63.492 63.100 0.034 0.000 0.771 50 P CB 0.672 32.462 31.700 0.150 0.000 0.864 51 T N -0.513 114.124 114.554 0.138 0.000 2.667 51 T HA -0.030 4.321 4.350 0.000 0.000 0.305 51 T C 0.982 175.797 174.700 0.192 0.000 1.022 51 T CA -0.383 61.847 62.100 0.216 0.000 0.995 51 T CB 0.053 69.040 68.868 0.198 0.000 1.026 51 T HN 0.489 nan 8.240 nan 0.000 0.527 52 W N 0.852 122.134 121.300 -0.031 0.000 2.317 52 W HA -0.159 4.501 4.660 0.000 0.000 0.318 52 W C 1.997 178.429 176.519 -0.145 0.000 1.227 52 W CA 2.035 59.225 57.345 -0.258 0.000 1.269 52 W CB -0.478 28.626 29.460 -0.593 0.000 1.155 52 W HN 0.791 nan 8.180 nan 0.000 0.484 53 D N -0.042 120.412 120.400 0.089 0.000 2.144 53 D HA -0.207 4.433 4.640 0.000 0.000 0.199 53 D C 1.539 177.802 176.300 -0.062 0.000 0.984 53 D CA 1.837 55.809 54.000 -0.046 0.000 0.834 53 D CB -0.445 40.408 40.800 0.088 0.000 0.955 53 D HN 0.229 nan 8.370 nan 0.000 0.465 54 D N 0.594 121.022 120.400 0.046 0.000 2.116 54 D HA -0.140 4.500 4.640 0.000 0.000 0.193 54 D C 2.303 178.702 176.300 0.165 0.000 0.998 54 D CA 0.715 54.804 54.000 0.150 0.000 0.836 54 D CB -0.630 40.205 40.800 0.058 0.000 0.951 54 D HN 0.244 nan 8.370 nan 0.000 0.449 55 C N 1.036 120.356 119.300 0.034 0.000 2.425 55 C HA -0.098 4.362 4.460 0.000 0.000 0.277 55 C C 2.608 177.518 174.990 -0.134 0.000 1.280 55 C CA 0.289 59.306 59.018 -0.003 0.000 1.744 55 C CB -0.699 27.081 27.740 0.068 0.000 1.989 55 C HN 0.352 nan 8.230 nan 0.000 0.491 56 Q N 0.832 120.440 119.800 -0.319 0.000 2.096 56 Q HA -0.203 4.138 4.340 0.000 0.000 0.204 56 Q C 2.061 177.965 176.000 -0.160 0.000 0.982 56 Q CA 1.552 57.157 55.803 -0.331 0.000 0.850 56 Q CB -0.648 27.783 28.738 -0.512 0.000 0.901 56 Q HN 0.736 nan 8.270 nan 0.000 0.422 57 Q N -0.200 119.550 119.800 -0.084 0.000 2.046 57 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 57 Q C 2.132 178.074 176.000 -0.097 0.000 0.975 57 Q CA 0.733 56.508 55.803 -0.046 0.000 0.836 57 Q CB -0.152 28.623 28.738 0.061 0.000 0.896 57 Q HN 0.178 nan 8.270 nan 0.000 0.428 58 L N 0.660 121.834 121.223 -0.082 0.000 2.012 58 L HA -0.209 4.131 4.340 0.000 0.000 0.210 58 L C 1.984 178.776 176.870 -0.129 0.000 1.073 58 L CA 1.716 56.463 54.840 -0.155 0.000 0.748 58 L CB -0.483 41.510 42.059 -0.110 0.000 0.891 58 L HN 0.213 nan 8.230 nan 0.000 0.431 59 L N -1.586 119.570 121.223 -0.112 0.000 2.072 59 L HA -0.059 4.281 4.340 0.000 0.000 0.205 59 L C 2.473 179.282 176.870 -0.101 0.000 1.079 59 L CA 1.100 55.869 54.840 -0.118 0.000 0.752 59 L CB -1.200 40.792 42.059 -0.111 0.000 0.906 59 L HN 0.413 nan 8.230 nan 0.000 0.436 60 G N -0.750 107.996 108.800 -0.090 0.000 2.422 60 G HA2 -0.230 3.731 3.960 0.000 0.000 0.218 60 G HA3 -0.230 3.731 3.960 0.000 0.000 0.218 60 G C 1.573 176.445 174.900 -0.047 0.000 1.146 60 G CA 1.385 46.448 45.100 -0.063 0.000 0.769 60 G HN 0.290 nan 8.290 nan 0.000 0.547 61 T N 0.871 115.381 114.554 -0.073 0.000 2.851 61 T HA 0.031 4.381 4.350 0.000 0.000 0.262 61 T C 2.041 176.724 174.700 -0.027 0.000 1.043 61 T CA 0.532 62.594 62.100 -0.064 0.000 1.140 61 T CB -0.048 68.708 68.868 -0.187 0.000 0.872 61 T HN 0.054 nan 8.240 nan 0.000 0.446 62 L N 0.146 121.339 121.223 -0.051 0.000 2.558 62 L HA 0.385 4.725 4.340 0.000 0.000 0.225 62 L C 0.260 177.116 176.870 -0.024 0.000 1.128 62 L CA 0.836 55.661 54.840 -0.026 0.000 0.868 62 L CB -0.435 41.593 42.059 -0.051 0.000 1.006 62 L HN 0.195 nan 8.230 nan 0.000 0.454 63 L N -1.797 119.399 121.223 -0.045 0.000 2.371 63 L HA 0.459 4.799 4.340 0.000 0.000 0.262 63 L C 0.289 177.149 176.870 -0.017 0.000 1.006 63 L CA -0.812 53.999 54.840 -0.048 0.000 0.818 63 L CB 1.876 43.851 42.059 -0.140 0.000 1.354 63 L HN -0.076 nan 8.230 nan 0.000 0.415 64 T N -1.769 112.790 114.554 0.007 0.000 2.748 64 T HA 0.114 4.464 4.350 0.000 0.000 0.304 64 T C 1.362 176.062 174.700 -0.000 0.000 1.041 64 T CA 0.015 62.123 62.100 0.014 0.000 1.033 64 T CB 0.966 69.853 68.868 0.030 0.000 0.995 64 T HN 0.779 nan 8.240 nan 0.000 0.536 65 G N 0.332 109.135 108.800 0.006 0.000 2.440 65 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 65 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 65 G C 1.250 176.155 174.900 0.008 0.000 1.154 65 G CA 0.923 46.026 45.100 0.005 0.000 0.767 65 G HN 0.810 nan 8.290 nan 0.000 0.552 66 E N 0.859 121.070 120.200 0.017 0.000 2.015 66 E HA -0.032 4.318 4.350 0.000 0.000 0.191 66 E C 2.385 179.000 176.600 0.025 0.000 0.991 66 E CA 1.320 57.735 56.400 0.025 0.000 0.802 66 E CB -0.352 29.369 29.700 0.034 0.000 0.759 66 E HN 0.572 nan 8.360 nan 0.000 0.447 67 E N 0.855 121.074 120.200 0.031 0.000 2.130 67 E HA -0.235 4.115 4.350 0.000 0.000 0.196 67 E C 2.009 178.566 176.600 -0.072 0.000 0.998 67 E CA 1.173 57.585 56.400 0.019 0.000 0.806 67 E CB -0.093 29.632 29.700 0.043 0.000 0.738 67 E HN 0.108 nan 8.360 nan 0.000 0.459 68 K N 0.621 120.981 120.400 -0.067 0.000 2.057 68 K HA -0.227 4.093 4.320 0.000 0.000 0.206 68 K C 2.247 178.829 176.600 -0.030 0.000 1.050 68 K CA 1.328 57.570 56.287 -0.076 0.000 0.935 68 K CB 0.068 32.535 32.500 -0.054 0.000 0.715 68 K HN -0.058 nan 8.250 nan 0.000 0.439 69 Q N 0.575 120.373 119.800 -0.003 0.000 2.172 69 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 69 Q C 1.941 177.952 176.000 0.018 0.000 0.964 69 Q CA 1.275 57.090 55.803 0.020 0.000 0.855 69 Q CB 0.024 28.777 28.738 0.025 0.000 0.918 69 Q HN 0.191 nan 8.270 nan 0.000 0.444 70 R N -0.967 119.539 120.500 0.011 0.000 2.073 70 R HA -0.110 4.230 4.340 0.000 0.000 0.234 70 R C 1.954 178.252 176.300 -0.005 0.000 1.134 70 R CA 1.503 57.613 56.100 0.017 0.000 0.952 70 R CB -0.269 30.059 30.300 0.046 0.000 0.850 70 R HN 0.191 nan 8.270 nan 0.000 0.433 71 V N 1.373 121.261 119.914 -0.043 0.000 2.343 71 V HA -0.246 3.874 4.120 0.000 0.000 0.247 71 V C 2.330 178.386 176.094 -0.062 0.000 1.051 71 V CA 1.647 63.895 62.300 -0.085 0.000 1.036 71 V CB -0.315 31.401 31.823 -0.178 0.000 0.654 71 V HN 0.356 nan 8.190 nan 0.000 0.451 72 L N -1.116 120.115 121.223 0.013 0.000 2.083 72 L HA -0.190 4.150 4.340 0.000 0.000 0.209 72 L C 2.398 179.300 176.870 0.053 0.000 1.083 72 L CA 1.380 56.294 54.840 0.123 0.000 0.752 72 L CB -0.509 41.659 42.059 0.183 0.000 0.899 72 L HN 0.308 nan 8.230 nan 0.000 0.433 73 L N -0.479 120.758 121.223 0.023 0.000 1.994 73 L HA -0.216 4.124 4.340 0.000 0.000 0.208 73 L C 2.852 179.696 176.870 -0.044 0.000 1.071 73 L CA 1.269 56.114 54.840 0.008 0.000 0.745 73 L CB -0.389 41.678 42.059 0.014 0.000 0.892 73 L HN 0.256 nan 8.230 nan 0.000 0.431 74 E N -0.117 120.045 120.200 -0.064 0.000 2.077 74 E HA -0.225 4.125 4.350 0.000 0.000 0.193 74 E C 2.206 178.693 176.600 -0.188 0.000 0.989 74 E CA 1.333 57.678 56.400 -0.092 0.000 0.800 74 E CB -0.331 29.331 29.700 -0.064 0.000 0.746 74 E HN 0.506 nan 8.360 nan 0.000 0.452 75 A N 1.235 123.861 122.820 -0.323 0.000 1.940 75 A HA -0.205 4.115 4.320 0.000 0.000 0.219 75 A C 2.196 179.444 177.584 -0.560 0.000 1.176 75 A CA 1.669 53.314 52.037 -0.653 0.000 0.631 75 A CB -0.423 17.771 19.000 -1.344 0.000 0.814 75 A HN 0.103 nan 8.150 nan 0.000 0.446 76 R N -1.277 119.030 120.500 -0.321 0.000 2.153 76 R HA 0.039 4.379 4.340 0.000 0.000 0.218 76 R C 1.814 178.083 176.300 -0.052 0.000 1.072 76 R CA 1.103 57.145 56.100 -0.097 0.000 0.990 76 R CB -0.077 30.260 30.300 0.061 0.000 0.889 76 R HN 0.363 nan 8.270 nan 0.000 0.452 77 K N -0.216 120.143 120.400 -0.069 0.000 2.525 77 K HA 0.062 4.382 4.320 0.000 0.000 0.192 77 K C 0.872 177.441 176.600 -0.051 0.000 1.029 77 K CA 0.640 56.902 56.287 -0.042 0.000 1.029 77 K CB 0.515 32.993 32.500 -0.037 0.000 0.814 77 K HN 0.106 nan 8.250 nan 0.000 0.503 78 A N -0.038 122.731 122.820 -0.084 0.000 2.503 78 A HA 0.205 4.525 4.320 0.000 0.000 0.263 78 A C -0.093 177.461 177.584 -0.050 0.000 1.258 78 A CA -0.421 51.573 52.037 -0.072 0.000 0.936 78 A CB 0.444 19.382 19.000 -0.102 0.000 1.070 78 A HN -0.009 nan 8.150 nan 0.000 0.522 79 V N 1.917 121.815 119.914 -0.028 0.000 2.715 79 V HA 0.247 4.367 4.120 0.000 0.000 0.299 79 V C 0.214 176.318 176.094 0.017 0.000 1.054 79 V CA -0.166 62.142 62.300 0.013 0.000 1.077 79 V CB 0.665 32.522 31.823 0.057 0.000 0.972 79 V HN 0.466 nan 8.190 nan 0.000 0.484 80 R N 2.439 122.953 120.500 0.023 0.000 2.711 80 R HA 0.565 4.905 4.340 0.000 0.000 0.284 80 R C 0.278 176.593 176.300 0.025 0.000 0.968 80 R CA -0.388 55.722 56.100 0.017 0.000 0.924 80 R CB 1.799 32.104 30.300 0.007 0.000 1.162 80 R HN 0.861 nan 8.270 nan 0.000 0.465 81 G N 0.678 109.490 108.800 0.020 0.000 2.621 81 G HA2 -0.044 3.916 3.960 0.000 0.000 0.271 81 G HA3 -0.044 3.916 3.960 0.000 0.000 0.271 81 G C 0.808 175.717 174.900 0.015 0.000 1.236 81 G CA -0.558 44.556 45.100 0.022 0.000 0.958 81 G HN 0.676 nan 8.290 nan 0.000 0.512 82 N N 0.061 118.769 118.700 0.014 0.000 2.588 82 N HA -0.117 4.623 4.740 0.000 0.000 0.190 82 N C 0.860 176.372 175.510 0.003 0.000 1.094 82 N CA 1.460 54.513 53.050 0.006 0.000 0.921 82 N CB -0.058 38.433 38.487 0.007 0.000 0.959 82 N HN 0.627 nan 8.380 nan 0.000 0.448 83 D N -1.888 118.515 120.400 0.005 0.000 2.389 83 D HA 0.172 4.812 4.640 0.000 0.000 0.206 83 D C 1.245 177.546 176.300 0.001 0.000 1.055 83 D CA 0.549 54.551 54.000 0.003 0.000 0.856 83 D CB -0.193 40.610 40.800 0.004 0.000 0.957 83 D HN 0.243 nan 8.370 nan 0.000 0.509 84 G N 0.071 108.872 108.800 0.002 0.000 2.176 84 G HA2 -0.241 3.720 3.960 0.000 0.000 0.232 84 G HA3 -0.241 3.720 3.960 0.000 0.000 0.232 84 G C 0.177 175.077 174.900 0.000 0.000 0.986 84 G CA -0.152 44.948 45.100 -0.000 0.000 0.643 84 G HN 0.440 nan 8.290 nan 0.000 0.522 85 R N 0.243 120.745 120.500 0.003 0.000 2.758 85 R HA 0.548 4.888 4.340 0.000 0.000 0.265 85 R C -2.694 173.609 176.300 0.005 0.000 1.016 85 R CA -2.093 54.009 56.100 0.002 0.000 1.040 85 R CB 0.837 31.139 30.300 0.003 0.000 1.152 85 R HN 0.011 nan 8.270 nan 0.000 0.503 86 P HA -0.045 nan 4.420 nan 0.000 0.267 86 P C -0.526 176.780 177.300 0.010 0.000 1.201 86 P CA 0.416 63.519 63.100 0.004 0.000 0.775 86 P CB 0.617 32.318 31.700 0.001 0.000 0.854 87 T N 0.452 115.015 114.554 0.015 0.000 2.956 87 T HA 0.563 4.913 4.350 0.000 0.000 0.312 87 T C -0.050 174.665 174.700 0.025 0.000 1.151 87 T CA -0.125 61.988 62.100 0.022 0.000 1.024 87 T CB 0.952 69.838 68.868 0.029 0.000 1.140 87 T HN 0.223 nan 8.240 nan 0.000 0.473 88 Q N 3.735 123.550 119.800 0.025 0.000 2.159 88 Q HA 0.470 4.810 4.340 0.000 0.000 0.217 88 Q C 0.560 176.581 176.000 0.034 0.000 0.818 88 Q CA -0.109 55.711 55.803 0.029 0.000 1.008 88 Q CB -0.136 28.615 28.738 0.022 0.000 1.148 88 Q HN 0.792 nan 8.270 nan 0.000 0.491 89 L N 1.847 123.091 121.223 0.035 0.000 2.530 89 L HA 0.096 4.437 4.340 0.000 0.000 0.273 89 L C -1.465 175.433 176.870 0.046 0.000 1.141 89 L CA -1.426 53.436 54.840 0.036 0.000 0.905 89 L CB 1.166 43.245 42.059 0.035 0.000 1.202 89 L HN 0.158 nan 8.230 nan 0.000 0.473 90 P HA -0.227 nan 4.420 nan 0.000 0.216 90 P C 1.152 178.485 177.300 0.056 0.000 1.157 90 P CA 1.520 64.650 63.100 0.049 0.000 0.880 90 P CB -0.084 31.639 31.700 0.038 0.000 0.791 91 N N -0.073 118.655 118.700 0.047 0.000 2.223 91 N HA -0.181 4.559 4.740 0.000 0.000 0.185 91 N C 1.533 177.085 175.510 0.070 0.000 1.016 91 N CA 1.351 54.431 53.050 0.050 0.000 0.863 91 N CB -0.817 37.694 38.487 0.039 0.000 0.983 91 N HN 0.294 nan 8.380 nan 0.000 0.429 92 E N 0.436 120.679 120.200 0.072 0.000 2.158 92 E HA -0.010 4.341 4.350 0.000 0.000 0.191 92 E C 2.097 178.767 176.600 0.117 0.000 0.982 92 E CA 0.466 56.919 56.400 0.088 0.000 0.823 92 E CB 0.235 29.976 29.700 0.069 0.000 0.766 92 E HN 0.141 nan 8.360 nan 0.000 0.468 93 V N 1.917 121.897 119.914 0.111 0.000 2.229 93 V HA -0.243 3.877 4.120 0.000 0.000 0.243 93 V C 1.747 177.957 176.094 0.194 0.000 1.042 93 V CA 1.915 64.300 62.300 0.142 0.000 1.000 93 V CB -0.492 31.400 31.823 0.114 0.000 0.637 93 V HN 0.181 nan 8.190 nan 0.000 0.446 94 D N 0.718 121.210 120.400 0.152 0.000 2.157 94 D HA -0.246 4.394 4.640 0.000 0.000 0.191 94 D C 2.159 178.553 176.300 0.155 0.000 1.004 94 D CA 2.029 56.111 54.000 0.137 0.000 0.854 94 D CB -0.429 40.415 40.800 0.073 0.000 0.936 94 D HN 0.462 nan 8.370 nan 0.000 0.446 95 A N 0.640 123.550 122.820 0.151 0.000 1.933 95 A HA 0.004 4.324 4.320 0.000 0.000 0.218 95 A C 2.276 180.032 177.584 0.286 0.000 1.175 95 A CA 2.296 54.435 52.037 0.169 0.000 0.628 95 A CB -0.469 18.626 19.000 0.159 0.000 0.814 95 A HN 0.276 nan 8.150 nan 0.000 0.444 96 A N -2.751 120.264 122.820 0.324 0.000 1.935 96 A HA 0.396 4.716 4.320 0.000 0.000 0.214 96 A C 0.666 178.624 177.584 0.624 0.000 1.178 96 A CA 0.752 53.038 52.037 0.416 0.000 0.640 96 A CB -0.055 19.120 19.000 0.293 0.000 0.825 96 A HN 0.575 nan 8.150 nan 0.000 0.447 97 F N 1.201 121.380 119.950 0.382 0.000 2.769 97 F HA 0.364 4.891 4.527 0.001 0.000 0.358 97 F C -2.751 173.288 175.800 0.398 0.000 1.285 97 F CA -2.829 55.457 58.000 0.476 0.000 1.199 97 F CB 1.741 40.886 39.000 0.241 0.000 1.558 97 F HN -0.033 nan 8.300 nan 0.000 0.583 98 P HA 0.158 nan 4.420 nan 0.000 0.275 98 P C 0.555 177.926 177.300 0.120 0.000 1.227 98 P CA -0.063 63.072 63.100 0.058 0.000 0.781 98 P CB 1.595 33.161 31.700 -0.222 0.000 0.906 99 L N 0.712 122.011 121.223 0.126 0.000 2.554 99 L HA 0.142 4.483 4.340 0.000 0.000 0.226 99 L C 1.080 178.088 176.870 0.231 0.000 1.137 99 L CA 0.894 55.851 54.840 0.196 0.000 0.863 99 L CB -0.380 41.766 42.059 0.145 0.000 0.985 99 L HN 0.410 nan 8.230 nan 0.000 0.451 100 E N -0.319 119.880 120.200 -0.002 0.000 2.312 100 E HA 0.323 4.673 4.350 0.000 0.000 0.267 100 E C -0.528 175.500 176.600 -0.953 0.000 0.894 100 E CA -1.009 55.260 56.400 -0.219 0.000 0.773 100 E CB 1.914 31.510 29.700 -0.174 0.000 1.241 100 E HN -0.027 nan 8.360 nan 0.000 0.432 101 R N 3.075 122.870 120.500 -1.176 0.000 2.488 101 R HA 0.038 4.378 4.340 0.000 0.000 0.317 101 R C -2.018 173.526 176.300 -1.261 0.000 0.941 101 R CA -0.652 54.418 56.100 -1.716 0.000 1.076 101 R CB 0.143 29.972 30.300 -0.786 0.000 0.917 101 R HN 0.242 nan 8.270 nan 0.000 0.407 102 P HA 0.163 nan 4.420 nan 0.000 0.282 102 P C -1.367 175.381 177.300 -0.919 0.000 1.287 102 P CA -0.471 61.884 63.100 -1.241 0.000 0.792 102 P CB 0.677 31.169 31.700 -2.015 0.000 1.163 103 D N -0.924 119.105 120.400 -0.618 0.000 2.483 103 D HA 0.193 4.833 4.640 0.000 0.000 0.281 103 D C -0.740 175.473 176.300 -0.145 0.000 1.174 103 D CA -0.430 53.360 54.000 -0.351 0.000 0.938 103 D CB -0.398 40.268 40.800 -0.224 0.000 1.002 103 D HN 0.182 nan 8.370 nan 0.000 0.501 104 W N 1.233 122.413 121.300 -0.201 0.000 2.311 104 W HA 0.327 4.987 4.660 0.000 0.000 0.310 104 W C 0.349 176.789 176.519 -0.131 0.000 1.274 104 W CA -0.807 56.469 57.345 -0.116 0.000 1.215 104 W CB 0.511 29.936 29.460 -0.059 0.000 1.227 104 W HN 0.193 nan 8.180 nan 0.000 0.523 105 D N 3.233 123.686 120.400 0.089 0.000 2.373 105 D HA 0.048 4.689 4.640 0.000 0.000 0.227 105 D C 0.598 176.886 176.300 -0.021 0.000 1.091 105 D CA -0.573 53.368 54.000 -0.099 0.000 0.840 105 D CB 0.752 41.500 40.800 -0.087 0.000 1.060 105 D HN 0.324 nan 8.370 nan 0.000 0.502 106 Y N 1.330 121.689 120.300 0.098 0.000 2.578 106 Y HA 0.055 4.606 4.550 0.000 0.000 0.297 106 Y C 1.798 177.737 175.900 0.066 0.000 1.176 106 Y CA 0.578 58.733 58.100 0.090 0.000 1.315 106 Y CB -1.152 37.371 38.460 0.105 0.000 1.031 106 Y HN 0.278 nan 8.280 nan 0.000 0.524 107 T N -1.916 112.723 114.554 0.142 0.000 3.169 107 T HA 0.162 4.512 4.350 0.000 0.000 0.250 107 T C 0.545 175.288 174.700 0.073 0.000 1.111 107 T CA 0.343 62.517 62.100 0.123 0.000 1.010 107 T CB -0.925 67.975 68.868 0.054 0.000 0.984 107 T HN 0.457 nan 8.240 nan 0.000 0.537 108 T N -3.002 111.593 114.554 0.068 0.000 2.906 108 T HA 0.429 4.780 4.350 0.000 0.000 0.295 108 T C 1.015 175.741 174.700 0.044 0.000 1.061 108 T CA -0.432 61.695 62.100 0.045 0.000 1.000 108 T CB 1.640 70.526 68.868 0.031 0.000 1.103 108 T HN -0.106 nan 8.240 nan 0.000 0.486 109 T N 1.787 116.355 114.554 0.023 0.000 2.699 109 T HA -0.142 4.208 4.350 0.000 0.000 0.268 109 T C 1.560 176.246 174.700 -0.023 0.000 1.036 109 T CA 2.331 64.431 62.100 0.001 0.000 1.147 109 T CB -0.402 68.461 68.868 -0.009 0.000 0.862 109 T HN 0.824 nan 8.240 nan 0.000 0.446 110 E N 0.623 120.816 120.200 -0.012 0.000 2.051 110 E HA 0.012 4.362 4.350 0.000 0.000 0.192 110 E C 2.523 179.117 176.600 -0.010 0.000 0.991 110 E CA 1.166 57.552 56.400 -0.024 0.000 0.799 110 E CB -0.742 28.978 29.700 0.034 0.000 0.748 110 E HN 0.518 nan 8.360 nan 0.000 0.449 111 G N 0.579 109.410 108.800 0.051 0.000 2.394 111 G HA2 -0.236 3.725 3.960 0.000 0.000 0.214 111 G HA3 -0.236 3.725 3.960 0.000 0.000 0.214 111 G C 1.540 176.467 174.900 0.044 0.000 1.176 111 G CA 0.451 45.606 45.100 0.090 0.000 0.786 111 G HN 0.044 nan 8.290 nan 0.000 0.533 112 R N 0.256 120.793 120.500 0.062 0.000 2.083 112 R HA -0.089 4.251 4.340 0.000 0.000 0.237 112 R C 2.463 178.741 176.300 -0.037 0.000 1.137 112 R CA 1.415 57.547 56.100 0.054 0.000 0.951 112 R CB -0.304 30.034 30.300 0.063 0.000 0.851 112 R HN 0.245 nan 8.270 nan 0.000 0.434 113 N N 0.014 118.652 118.700 -0.103 0.000 2.104 113 N HA -0.164 4.576 4.740 0.000 0.000 0.190 113 N C 1.627 176.959 175.510 -0.298 0.000 1.024 113 N CA 1.187 54.127 53.050 -0.183 0.000 0.853 113 N CB -0.456 37.896 38.487 -0.224 0.000 1.008 113 N HN 0.345 nan 8.380 nan 0.000 0.424 114 H N 0.397 119.216 119.070 -0.419 0.000 2.423 114 H HA 0.054 4.610 4.556 0.000 0.000 0.297 114 H C 2.185 177.047 175.328 -0.776 0.000 1.075 114 H CA 0.576 56.123 56.048 -0.835 0.000 1.342 114 H CB -0.081 28.632 29.762 -1.749 0.000 1.395 114 H HN 0.191 nan 8.280 nan 0.000 0.530 115 L N -0.422 120.642 121.223 -0.264 0.000 2.005 115 L HA -0.156 4.185 4.340 0.000 0.000 0.207 115 L C 2.654 179.588 176.870 0.106 0.000 1.072 115 L CA 0.637 55.507 54.840 0.049 0.000 0.744 115 L CB -0.410 41.764 42.059 0.191 0.000 0.895 115 L HN 0.024 nan 8.230 nan 0.000 0.433 116 V N 0.147 120.086 119.914 0.041 0.000 2.233 116 V HA -0.381 3.740 4.120 0.000 0.000 0.252 116 V C 2.439 178.570 176.094 0.063 0.000 1.063 116 V CA 2.209 64.537 62.300 0.046 0.000 1.032 116 V CB -0.616 31.211 31.823 0.005 0.000 0.645 116 V HN 0.362 nan 8.190 nan 0.000 0.446 117 L N -0.748 120.488 121.223 0.021 0.000 2.013 117 L HA -0.235 4.106 4.340 0.000 0.000 0.212 117 L C 2.247 179.226 176.870 0.181 0.000 1.073 117 L CA 2.360 57.236 54.840 0.060 0.000 0.753 117 L CB -1.108 40.958 42.059 0.013 0.000 0.890 117 L HN 0.508 nan 8.230 nan 0.000 0.432 118 Y N 0.338 120.723 120.300 0.142 0.000 2.145 118 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 118 Y C 2.719 178.827 175.900 0.346 0.000 1.145 118 Y CA 2.007 60.325 58.100 0.364 0.000 1.148 118 Y CB -0.182 38.559 38.460 0.468 0.000 0.981 118 Y HN 0.160 nan 8.280 nan 0.000 0.507 119 R N -0.065 120.635 120.500 0.334 0.000 2.083 119 R HA -0.243 4.098 4.340 0.000 0.000 0.237 119 R C 2.297 178.639 176.300 0.070 0.000 1.137 119 R CA 2.096 58.308 56.100 0.185 0.000 0.951 119 R CB -0.531 29.876 30.300 0.180 0.000 0.851 119 R HN 0.526 nan 8.270 nan 0.000 0.434 120 Q N 0.502 120.339 119.800 0.062 0.000 2.096 120 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 120 Q C 2.276 178.255 176.000 -0.035 0.000 0.982 120 Q CA 1.389 57.201 55.803 0.014 0.000 0.850 120 Q CB -0.161 28.587 28.738 0.017 0.000 0.901 120 Q HN 0.361 nan 8.270 nan 0.000 0.422 121 L N 0.219 121.413 121.223 -0.049 0.000 2.093 121 L HA -0.177 4.164 4.340 0.000 0.000 0.208 121 L C 2.389 179.065 176.870 -0.323 0.000 1.085 121 L CA 0.647 55.375 54.840 -0.186 0.000 0.755 121 L CB -0.345 41.600 42.059 -0.189 0.000 0.904 121 L HN 0.280 nan 8.230 nan 0.000 0.435 122 L N -0.405 120.687 121.223 -0.217 0.000 2.046 122 L HA -0.235 4.105 4.340 0.000 0.000 0.208 122 L C 2.508 179.302 176.870 -0.125 0.000 1.077 122 L CA 1.126 55.865 54.840 -0.169 0.000 0.747 122 L CB -0.093 41.941 42.059 -0.042 0.000 0.896 122 L HN 0.195 nan 8.230 nan 0.000 0.432 123 L N 0.294 121.470 121.223 -0.078 0.000 2.012 123 L HA -0.165 4.175 4.340 0.000 0.000 0.210 123 L C 2.604 179.438 176.870 -0.060 0.000 1.073 123 L CA 2.141 56.950 54.840 -0.052 0.000 0.748 123 L CB -0.993 41.050 42.059 -0.027 0.000 0.891 123 L HN 0.277 nan 8.230 nan 0.000 0.431 124 A N -0.508 122.261 122.820 -0.086 0.000 1.908 124 A HA -0.113 4.207 4.320 0.000 0.000 0.218 124 A C 2.356 179.885 177.584 -0.092 0.000 1.181 124 A CA 1.705 53.692 52.037 -0.083 0.000 0.627 124 A CB -1.644 17.296 19.000 -0.100 0.000 0.818 124 A HN 0.557 nan 8.150 nan 0.000 0.445 125 G N -0.175 108.533 108.800 -0.154 0.000 2.446 125 G HA2 -0.196 3.765 3.960 0.000 0.000 0.217 125 G HA3 -0.196 3.765 3.960 0.000 0.000 0.217 125 G C 1.578 176.443 174.900 -0.059 0.000 1.168 125 G CA 1.111 46.122 45.100 -0.149 0.000 0.771 125 G HN 0.435 nan 8.290 nan 0.000 0.551 126 L N -0.123 121.071 121.223 -0.049 0.000 2.017 126 L HA -0.156 4.185 4.340 0.000 0.000 0.208 126 L C 3.226 180.211 176.870 0.192 0.000 1.073 126 L CA 1.504 56.373 54.840 0.048 0.000 0.745 126 L CB -0.497 41.571 42.059 0.016 0.000 0.894 126 L HN 0.278 nan 8.230 nan 0.000 0.432 127 Q N -0.399 119.450 119.800 0.082 0.000 2.096 127 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 127 Q C 1.963 177.990 176.000 0.046 0.000 0.982 127 Q CA 1.586 57.424 55.803 0.059 0.000 0.850 127 Q CB -0.135 28.611 28.738 0.015 0.000 0.901 127 Q HN 0.522 nan 8.270 nan 0.000 0.422 128 N N 0.394 119.112 118.700 0.029 0.000 2.220 128 N HA -0.031 4.709 4.740 0.000 0.000 0.182 128 N C 1.606 177.142 175.510 0.044 0.000 1.023 128 N CA 1.201 54.261 53.050 0.016 0.000 0.856 128 N CB -0.456 38.023 38.487 -0.012 0.000 0.997 128 N HN 0.196 nan 8.380 nan 0.000 0.429 129 A N 0.577 123.445 122.820 0.081 0.000 2.024 129 A HA -0.032 4.289 4.320 0.000 0.000 0.220 129 A C 2.249 179.939 177.584 0.176 0.000 1.164 129 A CA 1.897 54.016 52.037 0.137 0.000 0.643 129 A CB -1.095 18.007 19.000 0.170 0.000 0.806 129 A HN 0.369 nan 8.150 nan 0.000 0.451 130 G N -1.213 107.688 108.800 0.167 0.000 2.464 130 G HA2 0.261 4.222 3.960 0.000 0.000 0.217 130 G HA3 0.261 4.222 3.960 0.000 0.000 0.217 130 G C 1.065 175.908 174.900 -0.095 0.000 1.138 130 G CA 1.132 46.195 45.100 -0.062 0.000 0.793 130 G HN 0.897 nan 8.290 nan 0.000 0.539 131 R N 0.000 120.481 120.500 -0.031 0.000 2.786 131 R HA 0.000 4.340 4.340 0.000 0.000 0.208 131 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 131 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535