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 1lmq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYDRcELAR ALKASGMDGY AGNSLPNWVc LSKWESSYNT QATNRNTDGS DATA SEQUENCE TDYGIFQINS RYWcDDGRTP GAKNVcGIRc SQLLTDDLTV AIRcAKRVVL DATA SEQUENCE DPNGIGAWVA WRLHcQNQDL RSYVAGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.618 176.600 0.030 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.116 0.000 1.064 2 V N 4.811 124.715 119.914 -0.017 0.000 2.318 2 V HA 0.313 4.433 4.120 -0.001 0.000 0.271 2 V C -0.594 175.510 176.094 0.016 0.000 1.030 2 V CA -0.595 61.742 62.300 0.061 0.000 0.844 2 V CB 0.041 31.893 31.823 0.049 0.000 1.015 2 V HN 0.564 nan 8.190 nan 0.000 0.460 3 Y N 2.534 122.834 120.300 -0.001 0.000 2.397 3 Y HA 0.216 4.765 4.550 -0.001 0.000 0.335 3 Y C 0.814 176.616 175.900 -0.164 0.000 1.213 3 Y CA -0.225 57.827 58.100 -0.080 0.000 1.391 3 Y CB 0.553 38.945 38.460 -0.112 0.000 1.293 3 Y HN 0.768 nan 8.280 nan 0.000 0.557 4 D N 1.220 121.583 120.400 -0.061 0.000 2.304 4 D HA 0.134 4.773 4.640 -0.001 0.000 0.247 4 D C 1.314 177.437 176.300 -0.295 0.000 1.089 4 D CA -0.390 53.524 54.000 -0.144 0.000 0.910 4 D CB 0.897 41.642 40.800 -0.092 0.000 1.199 4 D HN 0.552 nan 8.370 nan 0.000 0.426 5 R N 2.349 122.594 120.500 -0.426 0.000 2.080 5 R HA -0.177 4.163 4.340 -0.001 0.000 0.236 5 R C 1.552 177.727 176.300 -0.208 0.000 1.137 5 R CA 1.956 57.756 56.100 -0.500 0.000 0.943 5 R CB -0.649 29.499 30.300 -0.252 0.000 0.846 5 R HN 0.680 nan 8.270 nan 0.000 0.431 6 c N 0.479 119.016 118.600 -0.105 0.000 2.450 6 c HA -0.001 4.569 4.570 -0.001 0.000 0.279 6 c C 2.505 176.582 174.090 -0.022 0.000 1.335 6 c CA 0.546 56.850 56.329 -0.041 0.000 1.749 6 c CB -0.698 41.797 42.510 -0.024 0.000 1.963 6 c HN 0.643 nan 8.230 nan 0.000 0.501 7 E N 0.720 120.910 120.200 -0.017 0.000 2.085 7 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 7 E C 2.045 178.711 176.600 0.110 0.000 0.994 7 E CA 1.208 57.640 56.400 0.054 0.000 0.801 7 E CB -0.171 29.564 29.700 0.059 0.000 0.743 7 E HN 0.522 nan 8.360 nan 0.000 0.453 8 L N 0.826 122.080 121.223 0.052 0.000 2.027 8 L HA -0.065 4.275 4.340 -0.001 0.000 0.206 8 L C 2.305 179.140 176.870 -0.057 0.000 1.074 8 L CA 2.171 56.957 54.840 -0.090 0.000 0.745 8 L CB -0.746 41.190 42.059 -0.205 0.000 0.898 8 L HN 0.164 nan 8.230 nan 0.000 0.433 9 A N -0.252 122.554 122.820 -0.023 0.000 1.908 9 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 9 A C 2.414 180.005 177.584 0.012 0.000 1.181 9 A CA 1.976 54.025 52.037 0.019 0.000 0.627 9 A CB -0.584 18.439 19.000 0.039 0.000 0.818 9 A HN 0.528 nan 8.150 nan 0.000 0.445 10 R N -0.680 119.826 120.500 0.010 0.000 2.073 10 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 10 R C 2.519 178.820 176.300 0.001 0.000 1.134 10 R CA 1.231 57.338 56.100 0.011 0.000 0.952 10 R CB -0.512 29.798 30.300 0.017 0.000 0.850 10 R HN 0.516 nan 8.270 nan 0.000 0.433 11 A N 1.373 124.192 122.820 -0.001 0.000 1.902 11 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 11 A C 2.213 179.760 177.584 -0.062 0.000 1.181 11 A CA 1.130 53.153 52.037 -0.022 0.000 0.623 11 A CB -0.504 18.483 19.000 -0.023 0.000 0.818 11 A HN 0.159 nan 8.150 nan 0.000 0.443 12 L N -0.971 120.209 121.223 -0.072 0.000 2.056 12 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 12 L C 2.613 179.430 176.870 -0.087 0.000 1.078 12 L CA 1.775 56.554 54.840 -0.102 0.000 0.749 12 L CB -0.445 41.570 42.059 -0.072 0.000 0.901 12 L HN 0.331 nan 8.230 nan 0.000 0.433 13 K N 0.942 121.321 120.400 -0.034 0.000 2.057 13 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 13 K C 2.021 178.606 176.600 -0.025 0.000 1.049 13 K CA 1.689 57.968 56.287 -0.014 0.000 0.931 13 K CB -0.447 32.059 32.500 0.011 0.000 0.714 13 K HN 0.212 nan 8.250 nan 0.000 0.440 14 A N -0.282 122.522 122.820 -0.026 0.000 1.978 14 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 14 A C 1.951 179.510 177.584 -0.041 0.000 1.170 14 A CA 2.032 54.055 52.037 -0.024 0.000 0.636 14 A CB -0.509 18.481 19.000 -0.017 0.000 0.810 14 A HN 0.331 nan 8.150 nan 0.000 0.448 15 S N -1.392 114.266 115.700 -0.070 0.000 2.634 15 S HA 0.381 4.851 4.470 -0.001 0.000 0.221 15 S C 1.251 175.775 174.600 -0.127 0.000 0.952 15 S CA 0.621 58.759 58.200 -0.103 0.000 0.930 15 S CB -0.023 63.093 63.200 -0.140 0.000 0.780 15 S HN 1.590 nan 8.310 nan 0.000 0.498 16 G N 1.781 110.530 108.800 -0.085 0.000 2.147 16 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 16 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 16 G C 0.713 175.576 174.900 -0.061 0.000 1.005 16 G CA 0.412 45.485 45.100 -0.044 0.000 0.713 16 G HN 0.404 nan 8.290 nan 0.000 0.515 17 M N 0.227 119.718 119.600 -0.182 0.000 2.492 17 M HA 0.105 4.585 4.480 -0.001 0.000 0.262 17 M C 0.915 177.207 176.300 -0.014 0.000 1.090 17 M CA 0.445 55.549 55.300 -0.326 0.000 1.110 17 M CB -0.568 31.584 32.600 -0.747 0.000 1.407 17 M HN 0.264 nan 8.290 nan 0.000 0.470 18 D N 1.144 121.578 120.400 0.057 0.000 2.348 18 D HA 0.333 4.972 4.640 -0.001 0.000 0.259 18 D C 1.134 177.525 176.300 0.152 0.000 1.296 18 D CA 1.125 55.210 54.000 0.142 0.000 0.931 18 D CB -0.003 40.854 40.800 0.095 0.000 1.067 18 D HN 0.554 nan 8.370 nan 0.000 0.503 19 G N 3.519 112.447 108.800 0.214 0.000 2.159 19 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.227 19 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.227 19 G C 0.219 175.208 174.900 0.148 0.000 0.986 19 G CA -0.074 45.114 45.100 0.147 0.000 0.651 19 G HN 0.557 nan 8.290 nan 0.000 0.523 20 Y N 1.103 121.490 120.300 0.144 0.000 2.650 20 Y HA 0.299 4.849 4.550 -0.001 0.000 0.331 20 Y C 1.339 177.321 175.900 0.136 0.000 1.165 20 Y CA 0.972 59.131 58.100 0.097 0.000 1.473 20 Y CB 0.373 38.837 38.460 0.006 0.000 1.224 20 Y HN 1.658 nan 8.280 nan 0.000 0.533 21 A N 4.141 126.675 122.820 -0.476 0.000 2.799 21 A HA -0.147 4.173 4.320 -0.001 0.000 0.287 21 A C 1.548 179.080 177.584 -0.087 0.000 1.484 21 A CA 1.422 53.304 52.037 -0.257 0.000 0.813 21 A CB -2.242 16.675 19.000 -0.138 0.000 1.009 21 A HN 2.411 nan 8.150 nan 0.000 0.545 22 G N -2.115 106.651 108.800 -0.057 0.000 2.143 22 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 22 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 22 G C -0.279 174.618 174.900 -0.005 0.000 0.991 22 G CA 0.586 45.673 45.100 -0.022 0.000 0.689 22 G HN 1.455 nan 8.290 nan 0.000 0.522 23 N N 1.087 119.811 118.700 0.041 0.000 2.501 23 N HA 0.527 5.267 4.740 -0.001 0.000 0.245 23 N C 0.339 175.913 175.510 0.106 0.000 0.974 23 N CA 0.171 53.198 53.050 -0.040 0.000 0.941 23 N CB 1.310 39.631 38.487 -0.276 0.000 1.122 23 N HN 0.460 nan 8.380 nan 0.000 0.507 24 S N 1.472 117.207 115.700 0.057 0.000 2.584 24 S HA 0.045 4.514 4.470 -0.001 0.000 0.270 24 S C 1.302 176.016 174.600 0.190 0.000 1.346 24 S CA -0.745 57.531 58.200 0.125 0.000 1.018 24 S CB 0.713 63.966 63.200 0.087 0.000 0.899 24 S HN 0.493 nan 8.310 nan 0.000 0.542 25 L N 2.199 123.569 121.223 0.245 0.000 2.021 25 L HA -0.008 4.332 4.340 -0.001 0.000 0.215 25 L C -0.994 176.020 176.870 0.239 0.000 1.074 25 L CA 2.159 57.177 54.840 0.297 0.000 0.760 25 L CB -1.780 40.387 42.059 0.181 0.000 0.889 25 L HN 0.586 nan 8.230 nan 0.000 0.433 26 P HA -0.147 nan 4.420 nan 0.000 0.217 26 P C 1.175 178.514 177.300 0.065 0.000 1.148 26 P CA 1.498 64.692 63.100 0.156 0.000 0.828 26 P CB -0.293 31.509 31.700 0.170 0.000 0.783 27 N N -1.397 117.308 118.700 0.007 0.000 2.084 27 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 27 N C 1.698 177.096 175.510 -0.187 0.000 1.030 27 N CA 1.346 54.338 53.050 -0.096 0.000 0.849 27 N CB -0.645 37.664 38.487 -0.296 0.000 1.012 27 N HN 0.328 nan 8.380 nan 0.000 0.423 28 W N 1.173 122.446 121.300 -0.045 0.000 2.388 28 W HA -0.036 4.624 4.660 -0.000 0.000 0.294 28 W C 2.353 178.872 176.519 0.000 0.000 1.212 28 W CA 0.029 57.316 57.345 -0.097 0.000 1.271 28 W CB -0.673 28.723 29.460 -0.108 0.000 1.126 28 W HN -0.181 nan 8.180 nan 0.000 0.535 29 V N -0.322 119.735 119.914 0.237 0.000 2.358 29 V HA -0.330 3.789 4.120 -0.001 0.000 0.246 29 V C 2.206 178.345 176.094 0.074 0.000 1.047 29 V CA 1.703 64.136 62.300 0.222 0.000 1.035 29 V CB -1.299 30.674 31.823 0.250 0.000 0.658 29 V HN 0.436 nan 8.190 nan 0.000 0.452 30 c N 1.135 119.576 118.600 -0.266 0.000 2.413 30 c HA -0.150 4.420 4.570 -0.001 0.000 0.276 30 c C 2.765 176.828 174.090 -0.044 0.000 1.236 30 c CA 1.544 57.495 56.329 -0.631 0.000 1.735 30 c CB -1.101 40.910 42.510 -0.832 0.000 2.031 30 c HN 0.678 nan 8.230 nan 0.000 0.474 31 L N 1.473 122.725 121.223 0.048 0.000 2.093 31 L HA 0.037 4.377 4.340 -0.001 0.000 0.208 31 L C 2.279 179.218 176.870 0.115 0.000 1.085 31 L CA 2.630 57.545 54.840 0.126 0.000 0.755 31 L CB -1.628 40.419 42.059 -0.020 0.000 0.904 31 L HN 0.256 nan 8.230 nan 0.000 0.435 32 S N 0.093 115.862 115.700 0.115 0.000 2.356 32 S HA -0.194 4.276 4.470 -0.001 0.000 0.223 32 S C 1.921 176.407 174.600 -0.189 0.000 1.032 32 S CA 1.585 59.827 58.200 0.071 0.000 1.005 32 S CB -0.449 62.856 63.200 0.174 0.000 0.867 32 S HN 0.565 nan 8.310 nan 0.000 0.449 33 K N -0.011 120.171 120.400 -0.363 0.000 2.009 33 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 33 K C 1.807 178.005 176.600 -0.670 0.000 1.049 33 K CA 1.659 57.403 56.287 -0.906 0.000 0.929 33 K CB -0.256 31.833 32.500 -0.685 0.000 0.714 33 K HN 0.462 nan 8.250 nan 0.000 0.440 34 W N 1.275 122.456 121.300 -0.198 0.000 2.476 34 W HA -0.021 4.639 4.660 -0.000 0.000 0.281 34 W C 2.321 178.806 176.519 -0.058 0.000 1.230 34 W CA 0.005 57.253 57.345 -0.162 0.000 1.287 34 W CB 0.127 29.500 29.460 -0.146 0.000 1.108 34 W HN 0.142 nan 8.180 nan 0.000 0.567 35 E N -0.189 120.120 120.200 0.182 0.000 2.046 35 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 35 E C 1.971 178.618 176.600 0.079 0.000 0.982 35 E CA 1.845 58.355 56.400 0.183 0.000 0.800 35 E CB -0.472 29.377 29.700 0.248 0.000 0.756 35 E HN 0.306 nan 8.360 nan 0.000 0.449 36 S N -1.557 114.129 115.700 -0.023 0.000 2.787 36 S HA 0.145 4.615 4.470 -0.001 0.000 0.255 36 S C 0.417 174.940 174.600 -0.128 0.000 1.051 36 S CA 0.244 58.414 58.200 -0.050 0.000 1.124 36 S CB 0.624 63.807 63.200 -0.028 0.000 1.104 36 S HN -0.026 nan 8.310 nan 0.000 0.623 37 S N 1.127 116.652 115.700 -0.293 0.000 3.641 37 S HA -0.216 4.254 4.470 -0.001 0.000 0.346 37 S C -0.091 174.362 174.600 -0.245 0.000 1.074 37 S CA 0.815 58.775 58.200 -0.400 0.000 1.026 37 S CB -2.530 60.548 63.200 -0.203 0.000 0.908 37 S HN 1.008 nan 8.310 nan 0.000 0.479 38 Y N -2.611 117.661 120.300 -0.048 0.000 4.490 38 Y HA -0.220 4.329 4.550 -0.000 0.000 0.233 38 Y C 0.543 176.457 175.900 0.024 0.000 1.101 38 Y CA 0.580 58.667 58.100 -0.021 0.000 2.010 38 Y CB -2.129 36.345 38.460 0.024 0.000 1.622 38 Y HN 0.652 nan 8.280 nan 0.000 0.675 39 N N 0.960 119.719 118.700 0.099 0.000 2.439 39 N HA 0.233 4.973 4.740 -0.001 0.000 0.249 39 N C 1.069 176.613 175.510 0.056 0.000 1.003 39 N CA 0.483 53.584 53.050 0.085 0.000 0.942 39 N CB 1.131 39.644 38.487 0.044 0.000 1.115 39 N HN 0.262 nan 8.380 nan 0.000 0.505 40 T N 0.759 115.365 114.554 0.087 0.000 3.007 40 T HA -0.123 4.227 4.350 -0.001 0.000 0.270 40 T C 0.904 175.639 174.700 0.058 0.000 1.107 40 T CA 1.214 63.344 62.100 0.049 0.000 1.118 40 T CB -0.079 68.843 68.868 0.091 0.000 0.889 40 T HN 0.591 nan 8.240 nan 0.000 0.506 41 Q N 0.663 120.499 119.800 0.059 0.000 2.319 41 Q HA 0.480 4.820 4.340 -0.001 0.000 0.202 41 Q C 0.803 176.833 176.000 0.051 0.000 0.896 41 Q CA -0.227 55.614 55.803 0.062 0.000 0.942 41 Q CB 0.287 29.055 28.738 0.050 0.000 1.083 41 Q HN 0.690 nan 8.270 nan 0.000 0.510 42 A N 1.902 124.745 122.820 0.039 0.000 2.511 42 A HA 0.265 4.584 4.320 -0.001 0.000 0.242 42 A C 0.428 178.009 177.584 -0.005 0.000 1.069 42 A CA 0.390 52.438 52.037 0.017 0.000 0.763 42 A CB 0.116 19.125 19.000 0.015 0.000 1.001 42 A HN 0.231 nan 8.150 nan 0.000 0.498 43 T N -0.191 114.333 114.554 -0.050 0.000 2.912 43 T HA 0.617 4.967 4.350 -0.001 0.000 0.299 43 T C -0.955 173.671 174.700 -0.123 0.000 1.052 43 T CA -0.833 61.169 62.100 -0.164 0.000 0.996 43 T CB 1.486 70.229 68.868 -0.209 0.000 1.070 43 T HN 0.768 nan 8.240 nan 0.000 0.465 44 N N 0.719 119.322 118.700 -0.162 0.000 2.500 44 N HA 0.446 5.186 4.740 -0.001 0.000 0.291 44 N C -1.075 174.379 175.510 -0.094 0.000 1.092 44 N CA -0.653 52.348 53.050 -0.082 0.000 0.890 44 N CB 1.976 40.448 38.487 -0.024 0.000 1.466 44 N HN 0.745 nan 8.380 nan 0.000 0.507 45 R N 2.289 122.753 120.500 -0.061 0.000 2.357 45 R HA 0.431 4.770 4.340 -0.001 0.000 0.296 45 R C -0.687 175.608 176.300 -0.008 0.000 1.052 45 R CA -0.182 55.894 56.100 -0.039 0.000 0.988 45 R CB 0.329 30.615 30.300 -0.024 0.000 1.025 45 R HN 0.683 nan 8.270 nan 0.000 0.469 46 N N -0.156 118.546 118.700 0.005 0.000 2.477 46 N HA 0.129 4.869 4.740 -0.001 0.000 0.284 46 N C 0.603 176.122 175.510 0.015 0.000 1.182 46 N CA -0.227 52.834 53.050 0.018 0.000 0.949 46 N CB 1.578 40.084 38.487 0.032 0.000 1.204 46 N HN 0.764 nan 8.380 nan 0.000 0.526 47 T N -2.350 112.215 114.554 0.018 0.000 2.803 47 T HA -0.219 4.130 4.350 -0.001 0.000 0.269 47 T C 1.142 175.848 174.700 0.010 0.000 1.052 47 T CA 1.556 63.664 62.100 0.014 0.000 1.136 47 T CB -0.331 68.546 68.868 0.016 0.000 0.864 47 T HN 0.695 nan 8.240 nan 0.000 0.467 48 D N 0.874 121.280 120.400 0.012 0.000 2.349 48 D HA 0.194 4.834 4.640 -0.001 0.000 0.224 48 D C 1.693 177.992 176.300 -0.003 0.000 1.029 48 D CA 0.795 54.798 54.000 0.004 0.000 0.879 48 D CB -0.683 40.121 40.800 0.007 0.000 0.906 48 D HN 0.689 nan 8.370 nan 0.000 0.528 49 G N 0.062 108.865 108.800 0.004 0.000 2.213 49 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.236 49 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.236 49 G C 0.412 175.321 174.900 0.015 0.000 0.991 49 G CA 0.421 45.524 45.100 0.005 0.000 0.629 49 G HN 0.838 nan 8.290 nan 0.000 0.517 50 S N -0.268 115.442 115.700 0.016 0.000 2.652 50 S HA 0.787 5.257 4.470 -0.001 0.000 0.270 50 S C -0.087 174.542 174.600 0.047 0.000 1.243 50 S CA 0.650 58.875 58.200 0.042 0.000 0.999 50 S CB 2.201 65.421 63.200 0.033 0.000 0.973 50 S HN 0.717 nan 8.310 nan 0.000 0.544 51 T N 1.536 116.139 114.554 0.082 0.000 2.893 51 T HA 0.471 4.820 4.350 -0.001 0.000 0.293 51 T C -1.666 172.992 174.700 -0.069 0.000 1.027 51 T CA -0.771 61.291 62.100 -0.062 0.000 0.988 51 T CB 1.416 70.162 68.868 -0.203 0.000 1.043 51 T HN 0.651 nan 8.240 nan 0.000 0.461 52 D N 1.636 121.932 120.400 -0.173 0.000 2.193 52 D HA 0.387 5.027 4.640 -0.001 0.000 0.244 52 D C -0.940 175.216 176.300 -0.239 0.000 1.064 52 D CA -0.064 53.919 54.000 -0.028 0.000 0.845 52 D CB 1.195 42.036 40.800 0.068 0.000 1.148 52 D HN 0.433 nan 8.370 nan 0.000 0.464 53 Y N 0.357 120.742 120.300 0.141 0.000 2.376 53 Y HA 0.500 5.050 4.550 -0.001 0.000 0.340 53 Y C 1.138 177.111 175.900 0.121 0.000 0.965 53 Y CA -0.328 57.843 58.100 0.119 0.000 1.078 53 Y CB 2.134 40.662 38.460 0.114 0.000 1.193 53 Y HN 0.666 nan 8.280 nan 0.000 0.452 54 G N 1.981 110.907 108.800 0.211 0.000 2.681 54 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.220 54 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.220 54 G C 0.591 175.506 174.900 0.025 0.000 1.353 54 G CA -0.082 45.085 45.100 0.112 0.000 0.872 54 G HN 0.816 nan 8.290 nan 0.000 0.557 55 I N -0.728 119.755 120.570 -0.144 0.000 2.264 55 I HA -0.026 4.144 4.170 -0.001 0.000 0.248 55 I C 2.091 178.045 176.117 -0.272 0.000 1.111 55 I CA 1.887 62.999 61.300 -0.312 0.000 1.382 55 I CB -0.148 37.500 38.000 -0.586 0.000 1.060 55 I HN 0.383 nan 8.210 nan 0.000 0.418 56 F N 0.488 120.518 119.950 0.133 0.000 2.727 56 F HA 0.193 4.719 4.527 -0.001 0.000 0.302 56 F C 0.845 176.891 175.800 0.409 0.000 1.097 56 F CA -0.424 57.708 58.000 0.220 0.000 1.330 56 F CB -0.458 38.699 39.000 0.261 0.000 1.084 56 F HN -0.003 nan 8.300 nan 0.000 0.578 57 Q N 0.997 121.034 119.800 0.396 0.000 2.439 57 Q HA -0.219 4.121 4.340 -0.001 0.000 0.325 57 Q C -0.163 176.065 176.000 0.379 0.000 1.372 57 Q CA 0.577 56.581 55.803 0.335 0.000 0.909 57 Q CB -1.911 26.999 28.738 0.287 0.000 1.167 57 Q HN 0.476 nan 8.270 nan 0.000 0.418 58 I N 1.172 121.981 120.570 0.399 0.000 2.496 58 I HA 0.042 4.212 4.170 -0.001 0.000 0.285 58 I C 1.275 177.629 176.117 0.394 0.000 1.080 58 I CA 0.073 61.568 61.300 0.325 0.000 1.404 58 I CB 0.486 38.652 38.000 0.276 0.000 1.403 58 I HN 0.154 nan 8.210 nan 0.000 0.539 59 N N 4.141 123.091 118.700 0.418 0.000 2.472 59 N HA 0.018 4.758 4.740 -0.001 0.000 0.277 59 N C 0.937 176.687 175.510 0.399 0.000 1.081 59 N CA -0.112 53.176 53.050 0.397 0.000 0.973 59 N CB 1.330 40.022 38.487 0.342 0.000 1.105 59 N HN 0.703 nan 8.380 nan 0.000 0.470 60 S N 3.296 119.183 115.700 0.311 0.000 2.555 60 S HA -0.067 4.403 4.470 -0.001 0.000 0.230 60 S C 1.689 176.294 174.600 0.008 0.000 0.978 60 S CA 0.265 58.583 58.200 0.196 0.000 0.934 60 S CB 0.047 63.407 63.200 0.267 0.000 0.766 60 S HN 0.682 nan 8.310 nan 0.000 0.533 61 R N -0.031 120.417 120.500 -0.087 0.000 2.092 61 R HA 0.025 4.365 4.340 -0.001 0.000 0.231 61 R C 1.120 176.993 176.300 -0.711 0.000 1.119 61 R CA 1.600 57.447 56.100 -0.422 0.000 0.970 61 R CB -0.185 29.735 30.300 -0.634 0.000 0.864 61 R HN 0.608 nan 8.270 nan 0.000 0.440 62 Y N -3.610 116.505 120.300 -0.309 0.000 2.589 62 Y HA 0.158 4.707 4.550 -0.001 0.000 0.271 62 Y C 1.114 176.601 175.900 -0.689 0.000 1.107 62 Y CA -0.244 57.459 58.100 -0.662 0.000 1.273 62 Y CB 0.106 37.806 38.460 -1.267 0.000 1.266 62 Y HN 0.025 nan 8.280 nan 0.000 0.504 63 W N -0.384 121.003 121.300 0.146 0.000 2.808 63 W HA 0.302 4.962 4.660 -0.000 0.000 0.266 63 W C 0.416 176.960 176.519 0.042 0.000 1.247 63 W CA -0.115 57.283 57.345 0.087 0.000 1.440 63 W CB 0.362 29.873 29.460 0.085 0.000 1.040 63 W HN -0.013 nan 8.180 nan 0.000 0.606 64 c N -1.010 117.704 118.600 0.191 0.000 3.171 64 c HA 0.598 5.168 4.570 -0.001 0.000 0.308 64 c C -0.907 173.179 174.090 -0.006 0.000 1.334 64 c CA -1.152 55.222 56.329 0.074 0.000 1.473 64 c CB 1.334 43.866 42.510 0.037 0.000 1.866 64 c HN 0.107 nan 8.230 nan 0.000 0.465 65 D N 0.867 121.243 120.400 -0.039 0.000 2.274 65 D HA 0.434 5.073 4.640 -0.001 0.000 0.239 65 D C 0.312 176.560 176.300 -0.086 0.000 1.104 65 D CA 0.121 54.091 54.000 -0.050 0.000 0.840 65 D CB 0.979 41.758 40.800 -0.034 0.000 1.100 65 D HN 0.735 nan 8.370 nan 0.000 0.477 66 D N 2.378 122.742 120.400 -0.061 0.000 2.431 66 D HA 0.162 4.802 4.640 -0.001 0.000 0.213 66 D C 1.467 177.768 176.300 0.002 0.000 1.130 66 D CA 0.165 54.135 54.000 -0.050 0.000 0.834 66 D CB -0.116 40.690 40.800 0.009 0.000 0.985 66 D HN 0.590 nan 8.370 nan 0.000 0.504 67 G N 2.129 110.925 108.800 -0.006 0.000 2.196 67 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.268 67 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.268 67 G C 0.937 175.843 174.900 0.009 0.000 0.975 67 G CA 0.703 45.803 45.100 -0.000 0.000 0.648 67 G HN 0.663 nan 8.290 nan 0.000 0.538 68 R N -1.050 119.462 120.500 0.021 0.000 2.569 68 R HA 0.355 4.695 4.340 -0.001 0.000 0.422 68 R C -0.336 175.974 176.300 0.017 0.000 0.980 68 R CA 0.256 56.369 56.100 0.022 0.000 1.164 68 R CB 0.072 30.395 30.300 0.037 0.000 1.520 68 R HN 0.191 nan 8.270 nan 0.000 0.567 69 T N 3.973 118.531 114.554 0.007 0.000 2.758 69 T HA 0.364 4.714 4.350 -0.001 0.000 0.285 69 T C -2.485 172.191 174.700 -0.041 0.000 0.981 69 T CA -1.490 60.603 62.100 -0.011 0.000 0.965 69 T CB 1.789 70.651 68.868 -0.010 0.000 0.927 69 T HN 0.096 nan 8.240 nan 0.000 0.448 70 P HA 0.226 nan 4.420 nan 0.000 0.267 70 P C 0.817 178.064 177.300 -0.088 0.000 1.209 70 P CA 0.174 63.242 63.100 -0.053 0.000 0.763 70 P CB 0.356 32.032 31.700 -0.040 0.000 0.816 71 G N 2.224 110.971 108.800 -0.088 0.000 2.273 71 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.280 71 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.280 71 G C 0.379 175.175 174.900 -0.174 0.000 1.047 71 G CA 0.011 45.042 45.100 -0.115 0.000 0.869 71 G HN 0.904 nan 8.290 nan 0.000 0.502 72 A N -1.106 121.623 122.820 -0.152 0.000 2.354 72 A HA 0.778 5.098 4.320 -0.001 0.000 0.269 72 A C 1.062 178.553 177.584 -0.156 0.000 1.109 72 A CA 0.478 52.405 52.037 -0.183 0.000 0.800 72 A CB 0.680 19.609 19.000 -0.118 0.000 1.045 72 A HN 0.310 nan 8.150 nan 0.000 0.489 73 K N 0.661 120.946 120.400 -0.192 0.000 2.367 73 K HA 0.097 4.417 4.320 -0.001 0.000 0.195 73 K C 0.386 176.930 176.600 -0.094 0.000 1.060 73 K CA 0.327 56.532 56.287 -0.137 0.000 1.022 73 K CB 0.174 32.582 32.500 -0.153 0.000 0.894 73 K HN 0.768 nan 8.250 nan 0.000 0.540 74 N N 0.839 119.490 118.700 -0.081 0.000 2.686 74 N HA -0.176 4.563 4.740 -0.001 0.000 0.261 74 N C 0.266 175.790 175.510 0.023 0.000 1.001 74 N CA 0.408 53.451 53.050 -0.011 0.000 0.764 74 N CB -1.065 37.416 38.487 -0.009 0.000 0.898 74 N HN -0.028 nan 8.380 nan 0.000 0.544 75 V N -0.598 119.332 119.914 0.026 0.000 2.427 75 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 75 V C 2.280 178.498 176.094 0.206 0.000 1.051 75 V CA 1.906 64.264 62.300 0.097 0.000 1.048 75 V CB -0.296 31.544 31.823 0.029 0.000 0.666 75 V HN 0.770 nan 8.190 nan 0.000 0.456 76 c N 0.424 119.190 118.600 0.276 0.000 2.500 76 c HA 0.334 4.904 4.570 -0.001 0.000 0.273 76 c C 1.875 176.032 174.090 0.111 0.000 1.428 76 c CA 0.242 56.692 56.329 0.201 0.000 1.766 76 c CB -1.381 41.248 42.510 0.198 0.000 1.817 76 c HN 0.831 nan 8.230 nan 0.000 0.543 77 G N 1.760 110.614 108.800 0.090 0.000 2.298 77 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.287 77 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.287 77 G C -0.260 174.661 174.900 0.036 0.000 1.075 77 G CA 0.686 45.816 45.100 0.049 0.000 0.960 77 G HN 0.796 nan 8.290 nan 0.000 0.502 78 I N -4.132 116.459 120.570 0.036 0.000 3.174 78 I HA 0.803 4.973 4.170 -0.001 0.000 0.313 78 I C 0.012 176.123 176.117 -0.011 0.000 1.155 78 I CA -1.964 59.345 61.300 0.016 0.000 0.977 78 I CB 1.501 39.516 38.000 0.026 0.000 1.248 78 I HN -0.120 nan 8.210 nan 0.000 0.453 79 R N 1.293 121.775 120.500 -0.030 0.000 2.390 79 R HA 0.272 4.611 4.340 -0.001 0.000 0.291 79 R C 0.461 176.686 176.300 -0.125 0.000 1.070 79 R CA -0.415 55.644 56.100 -0.068 0.000 1.014 79 R CB 1.077 31.344 30.300 -0.055 0.000 1.007 79 R HN 0.891 nan 8.270 nan 0.000 0.466 80 c N 1.008 119.455 118.600 -0.254 0.000 2.410 80 c HA -0.150 4.420 4.570 -0.001 0.000 0.281 80 c C 2.727 176.593 174.090 -0.373 0.000 1.318 80 c CA 1.413 57.439 56.329 -0.505 0.000 1.776 80 c CB -1.018 40.746 42.510 -1.243 0.000 1.942 80 c HN 0.914 nan 8.230 nan 0.000 0.508 81 S N 1.023 116.594 115.700 -0.215 0.000 2.400 81 S HA -0.281 4.189 4.470 -0.001 0.000 0.232 81 S C 1.577 176.168 174.600 -0.016 0.000 1.025 81 S CA 1.462 59.624 58.200 -0.063 0.000 0.993 81 S CB -0.667 62.516 63.200 -0.029 0.000 0.808 81 S HN 0.777 nan 8.310 nan 0.000 0.478 82 Q N 0.544 120.328 119.800 -0.027 0.000 2.364 82 Q HA 0.180 4.520 4.340 -0.001 0.000 0.207 82 Q C 1.693 177.708 176.000 0.025 0.000 0.970 82 Q CA 0.804 56.609 55.803 0.002 0.000 0.888 82 Q CB -0.407 28.331 28.738 0.000 0.000 0.951 82 Q HN 0.605 nan 8.270 nan 0.000 0.469 83 L N -0.046 121.196 121.223 0.032 0.000 2.591 83 L HA 0.029 4.369 4.340 -0.001 0.000 0.228 83 L C 1.341 178.269 176.870 0.097 0.000 1.133 83 L CA 0.254 55.143 54.840 0.082 0.000 0.880 83 L CB 0.162 42.300 42.059 0.131 0.000 1.033 83 L HN 0.216 nan 8.230 nan 0.000 0.450 84 L N -0.875 120.401 121.223 0.088 0.000 2.693 84 L HA 0.136 4.475 4.340 -0.001 0.000 0.235 84 L C 1.171 178.082 176.870 0.068 0.000 1.127 84 L CA -0.172 54.726 54.840 0.096 0.000 0.914 84 L CB -0.011 42.123 42.059 0.124 0.000 1.193 84 L HN 0.234 nan 8.230 nan 0.000 0.502 85 T N -4.275 110.312 114.554 0.056 0.000 2.813 85 T HA 0.057 4.406 4.350 -0.001 0.000 0.297 85 T C 0.841 175.583 174.700 0.070 0.000 1.036 85 T CA -0.557 61.574 62.100 0.051 0.000 1.044 85 T CB 1.250 70.141 68.868 0.039 0.000 0.993 85 T HN -0.024 nan 8.240 nan 0.000 0.535 86 D N -0.131 120.311 120.400 0.070 0.000 2.144 86 D HA -0.063 4.576 4.640 -0.001 0.000 0.200 86 D C 0.674 177.069 176.300 0.158 0.000 0.978 86 D CA 0.995 55.057 54.000 0.105 0.000 0.833 86 D CB -0.282 40.536 40.800 0.030 0.000 0.961 86 D HN 0.726 nan 8.370 nan 0.000 0.470 87 D N 0.475 120.930 120.400 0.091 0.000 2.371 87 D HA -0.011 4.629 4.640 -0.001 0.000 0.256 87 D C 0.673 177.004 176.300 0.051 0.000 1.193 87 D CA -0.300 53.746 54.000 0.076 0.000 0.881 87 D CB 1.150 41.975 40.800 0.042 0.000 1.143 87 D HN -0.140 nan 8.370 nan 0.000 0.473 88 L N 3.706 124.946 121.223 0.029 0.000 2.558 88 L HA -0.020 4.320 4.340 -0.001 0.000 0.225 88 L C 2.475 179.340 176.870 -0.009 0.000 1.128 88 L CA 0.507 55.330 54.840 -0.028 0.000 0.868 88 L CB -0.472 41.520 42.059 -0.110 0.000 1.006 88 L HN 0.443 nan 8.230 nan 0.000 0.454 89 T N -0.697 113.854 114.554 -0.005 0.000 2.624 89 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 89 T C 2.000 176.692 174.700 -0.013 0.000 1.041 89 T CA 2.020 64.110 62.100 -0.017 0.000 1.159 89 T CB -0.329 68.533 68.868 -0.011 0.000 0.863 89 T HN 0.134 nan 8.240 nan 0.000 0.434 90 V N 1.522 121.439 119.914 0.006 0.000 2.358 90 V HA -0.125 3.994 4.120 -0.001 0.000 0.246 90 V C 2.877 178.993 176.094 0.035 0.000 1.047 90 V CA 1.562 63.871 62.300 0.014 0.000 1.035 90 V CB -1.267 30.568 31.823 0.020 0.000 0.658 90 V HN 0.558 nan 8.190 nan 0.000 0.452 91 A N 0.030 122.892 122.820 0.070 0.000 1.908 91 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 91 A C 2.198 179.894 177.584 0.186 0.000 1.181 91 A CA 2.040 54.180 52.037 0.172 0.000 0.627 91 A CB -0.562 18.543 19.000 0.176 0.000 0.818 91 A HN 0.503 nan 8.150 nan 0.000 0.445 92 I N -1.232 119.395 120.570 0.094 0.000 2.179 92 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 92 I C 2.726 178.711 176.117 -0.220 0.000 1.088 92 I CA 1.669 62.911 61.300 -0.096 0.000 1.357 92 I CB -0.323 37.593 38.000 -0.141 0.000 1.051 92 I HN 0.374 nan 8.210 nan 0.000 0.409 93 R N 0.207 120.625 120.500 -0.136 0.000 2.091 93 R HA -0.257 4.082 4.340 -0.001 0.000 0.238 93 R C 2.550 178.775 176.300 -0.125 0.000 1.136 93 R CA 2.229 58.246 56.100 -0.138 0.000 0.959 93 R CB -0.555 29.703 30.300 -0.070 0.000 0.856 93 R HN 0.493 nan 8.270 nan 0.000 0.437 94 c N -0.056 118.502 118.600 -0.070 0.000 2.466 94 c HA 0.143 4.713 4.570 -0.001 0.000 0.278 94 c C 2.868 176.862 174.090 -0.159 0.000 1.288 94 c CA 0.738 57.032 56.329 -0.059 0.000 1.722 94 c CB -0.934 41.591 42.510 0.026 0.000 2.017 94 c HN 0.661 nan 8.230 nan 0.000 0.488 95 A N 0.482 123.195 122.820 -0.178 0.000 1.908 95 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 95 A C 2.193 179.647 177.584 -0.216 0.000 1.181 95 A CA 1.995 53.897 52.037 -0.224 0.000 0.627 95 A CB -0.627 17.936 19.000 -0.728 0.000 0.818 95 A HN 0.763 nan 8.150 nan 0.000 0.445 96 K N -1.018 119.155 120.400 -0.378 0.000 2.063 96 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 96 K C 2.356 178.916 176.600 -0.068 0.000 1.048 96 K CA 1.690 57.734 56.287 -0.405 0.000 0.928 96 K CB -0.146 31.922 32.500 -0.720 0.000 0.713 96 K HN 0.387 nan 8.250 nan 0.000 0.442 97 R N 1.204 121.646 120.500 -0.097 0.000 2.066 97 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 97 R C 1.898 178.121 176.300 -0.127 0.000 1.131 97 R CA 1.370 57.454 56.100 -0.026 0.000 0.955 97 R CB -0.754 29.559 30.300 0.023 0.000 0.851 97 R HN -0.042 nan 8.270 nan 0.000 0.432 98 V N 0.979 120.624 119.914 -0.448 0.000 2.282 98 V HA -0.264 3.856 4.120 -0.001 0.000 0.249 98 V C 2.291 178.234 176.094 -0.250 0.000 1.057 98 V CA 1.997 63.801 62.300 -0.827 0.000 1.032 98 V CB -0.752 30.358 31.823 -1.189 0.000 0.645 98 V HN 0.449 nan 8.190 nan 0.000 0.447 99 V N -2.061 117.876 119.914 0.037 0.000 3.241 99 V HA -0.060 4.059 4.120 -0.001 0.000 0.269 99 V C 1.975 178.132 176.094 0.105 0.000 1.151 99 V CA 1.324 63.720 62.300 0.159 0.000 1.158 99 V CB -0.996 31.034 31.823 0.345 0.000 0.764 99 V HN 0.485 nan 8.190 nan 0.000 0.508 100 L N -0.299 120.985 121.223 0.102 0.000 2.395 100 L HA 0.151 4.490 4.340 -0.001 0.000 0.218 100 L C 0.992 177.899 176.870 0.061 0.000 1.130 100 L CA 0.394 55.285 54.840 0.084 0.000 0.826 100 L CB -0.442 41.681 42.059 0.107 0.000 0.941 100 L HN 0.320 nan 8.230 nan 0.000 0.451 101 D N -0.159 120.285 120.400 0.073 0.000 2.361 101 D HA 0.052 4.691 4.640 -0.001 0.000 0.239 101 D C -1.285 175.030 176.300 0.024 0.000 1.200 101 D CA -1.375 52.669 54.000 0.072 0.000 0.915 101 D CB 0.691 41.573 40.800 0.137 0.000 1.170 101 D HN -0.202 nan 8.370 nan 0.000 0.444 102 P HA -0.149 nan 4.420 nan 0.000 0.217 102 P C 0.514 177.805 177.300 -0.015 0.000 1.151 102 P CA 1.173 64.270 63.100 -0.004 0.000 0.849 102 P CB 0.219 31.915 31.700 -0.007 0.000 0.787 103 N N -1.271 117.416 118.700 -0.021 0.000 2.515 103 N HA 0.028 4.768 4.740 -0.001 0.000 0.185 103 N C 1.328 176.805 175.510 -0.055 0.000 1.109 103 N CA 1.197 54.229 53.050 -0.031 0.000 0.903 103 N CB -0.675 37.791 38.487 -0.037 0.000 0.969 103 N HN 0.119 nan 8.380 nan 0.000 0.450 104 G N 1.729 110.498 108.800 -0.053 0.000 2.594 104 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.297 104 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.297 104 G C 0.903 175.738 174.900 -0.109 0.000 1.273 104 G CA 0.261 45.313 45.100 -0.080 0.000 0.974 104 G HN 0.339 nan 8.290 nan 0.000 0.552 105 I N 2.120 122.516 120.570 -0.289 0.000 2.916 105 I HA 0.063 4.233 4.170 -0.001 0.000 0.267 105 I C 2.559 178.459 176.117 -0.360 0.000 1.263 105 I CA 1.750 62.783 61.300 -0.445 0.000 1.471 105 I CB -0.529 36.756 38.000 -1.191 0.000 1.089 105 I HN 0.628 nan 8.210 nan 0.000 0.468 106 G N 0.057 108.704 108.800 -0.255 0.000 2.625 106 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.214 106 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.214 106 G C 1.632 176.584 174.900 0.086 0.000 1.132 106 G CA 0.555 45.694 45.100 0.066 0.000 0.782 106 G HN 0.523 nan 8.290 nan 0.000 0.538 107 A N -0.194 122.613 122.820 -0.021 0.000 2.019 107 A HA 0.043 4.363 4.320 -0.001 0.000 0.219 107 A C 0.940 178.413 177.584 -0.186 0.000 1.164 107 A CA 0.120 52.046 52.037 -0.186 0.000 0.644 107 A CB -0.204 18.509 19.000 -0.479 0.000 0.805 107 A HN 0.421 nan 8.150 nan 0.000 0.449 108 W N 0.334 121.661 121.300 0.043 0.000 2.332 108 W HA 0.359 5.019 4.660 -0.000 0.000 0.306 108 W C 0.736 177.361 176.519 0.177 0.000 1.149 108 W CA -0.757 56.659 57.345 0.119 0.000 1.271 108 W CB 1.093 30.626 29.460 0.122 0.000 1.243 108 W HN 0.007 nan 8.180 nan 0.000 0.459 109 V N 3.857 123.954 119.914 0.306 0.000 2.287 109 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 109 V C 2.309 178.537 176.094 0.224 0.000 1.053 109 V CA 2.631 65.059 62.300 0.214 0.000 1.027 109 V CB -1.205 30.709 31.823 0.150 0.000 0.646 109 V HN 0.723 nan 8.190 nan 0.000 0.447 110 A N -1.016 121.992 122.820 0.312 0.000 1.972 110 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 110 A C 1.942 179.672 177.584 0.243 0.000 1.169 110 A CA 1.887 54.114 52.037 0.317 0.000 0.635 110 A CB -0.853 18.396 19.000 0.415 0.000 0.810 110 A HN 0.756 nan 8.150 nan 0.000 0.446 111 W N 0.701 122.076 121.300 0.125 0.000 2.378 111 W HA -0.160 4.500 4.660 -0.001 0.000 0.313 111 W C 2.367 178.863 176.519 -0.039 0.000 1.197 111 W CA 1.926 59.280 57.345 0.015 0.000 1.304 111 W CB -0.170 29.286 29.460 -0.006 0.000 1.148 111 W HN 0.211 nan 8.180 nan 0.000 0.494 112 R N -0.311 120.302 120.500 0.188 0.000 2.117 112 R HA -0.215 4.124 4.340 -0.001 0.000 0.243 112 R C 1.991 178.113 176.300 -0.297 0.000 1.143 112 R CA 1.691 57.752 56.100 -0.066 0.000 0.968 112 R CB -0.936 29.427 30.300 0.104 0.000 0.863 112 R HN 0.275 nan 8.270 nan 0.000 0.444 113 L N -1.011 120.033 121.223 -0.299 0.000 2.071 113 L HA -0.053 4.287 4.340 -0.001 0.000 0.201 113 L C 1.687 178.120 176.870 -0.728 0.000 1.076 113 L CA 1.906 56.437 54.840 -0.516 0.000 0.755 113 L CB -0.362 41.315 42.059 -0.637 0.000 0.915 113 L HN 0.137 nan 8.230 nan 0.000 0.445 114 H N -3.507 115.256 119.070 -0.512 0.000 2.592 114 H HA 0.134 4.690 4.556 -0.000 0.000 0.265 114 H C 1.710 176.723 175.328 -0.524 0.000 0.955 114 H CA 0.646 56.279 56.048 -0.693 0.000 1.175 114 H CB 0.257 29.134 29.762 -1.474 0.000 1.433 114 H HN 0.280 nan 8.280 nan 0.000 0.537 115 c N -0.767 117.542 118.600 -0.484 0.000 2.628 115 c HA 0.083 4.653 4.570 -0.001 0.000 0.393 115 c C 1.042 174.677 174.090 -0.758 0.000 1.328 115 c CA -0.392 55.612 56.329 -0.542 0.000 2.079 115 c CB -0.241 41.908 42.510 -0.602 0.000 2.663 115 c HN 0.471 nan 8.230 nan 0.000 0.557 116 Q N 2.170 121.260 119.800 -1.183 0.000 2.286 116 Q HA -0.011 4.328 4.340 -0.001 0.000 0.290 116 Q C 0.186 175.904 176.000 -0.470 0.000 1.049 116 Q CA 0.826 55.975 55.803 -1.088 0.000 0.923 116 Q CB 0.192 28.263 28.738 -1.112 0.000 1.183 116 Q HN 0.537 nan 8.270 nan 0.000 0.383 117 N N 1.105 119.638 118.700 -0.278 0.000 2.900 117 N HA -0.184 4.555 4.740 -0.001 0.000 0.240 117 N C -0.907 174.539 175.510 -0.107 0.000 0.953 117 N CA 1.311 54.276 53.050 -0.141 0.000 0.950 117 N CB -0.553 37.855 38.487 -0.133 0.000 1.102 117 N HN 0.645 nan 8.380 nan 0.000 0.593 118 Q N 0.774 120.502 119.800 -0.122 0.000 2.249 118 Q HA 0.321 4.661 4.340 -0.001 0.000 0.226 118 Q C -0.130 175.877 176.000 0.011 0.000 0.983 118 Q CA -0.219 55.554 55.803 -0.050 0.000 0.930 118 Q CB 0.605 29.326 28.738 -0.029 0.000 1.193 118 Q HN 0.159 nan 8.270 nan 0.000 0.508 119 D N 0.469 120.896 120.400 0.045 0.000 2.347 119 D HA 0.201 4.841 4.640 -0.001 0.000 0.235 119 D C 0.069 176.452 176.300 0.138 0.000 1.149 119 D CA -0.070 53.971 54.000 0.068 0.000 0.850 119 D CB 0.298 41.124 40.800 0.044 0.000 1.061 119 D HN 0.345 nan 8.370 nan 0.000 0.487 120 L N 3.874 125.200 121.223 0.172 0.000 2.667 120 L HA 0.216 4.556 4.340 -0.001 0.000 0.232 120 L C 2.183 179.228 176.870 0.292 0.000 1.138 120 L CA -0.454 54.588 54.840 0.337 0.000 0.921 120 L CB -0.103 42.106 42.059 0.251 0.000 1.180 120 L HN 0.351 nan 8.230 nan 0.000 0.487 121 R N 1.053 121.645 120.500 0.152 0.000 2.103 121 R HA -0.155 4.185 4.340 -0.001 0.000 0.242 121 R C 2.400 178.744 176.300 0.074 0.000 1.142 121 R CA 1.892 58.053 56.100 0.102 0.000 0.960 121 R CB -0.612 29.724 30.300 0.060 0.000 0.858 121 R HN 0.477 nan 8.270 nan 0.000 0.439 122 S N -0.277 115.429 115.700 0.010 0.000 2.400 122 S HA -0.176 4.293 4.470 -0.001 0.000 0.232 122 S C 1.931 176.444 174.600 -0.145 0.000 1.025 122 S CA 1.211 59.345 58.200 -0.110 0.000 0.993 122 S CB -0.664 62.397 63.200 -0.232 0.000 0.808 122 S HN 0.358 nan 8.310 nan 0.000 0.478 123 Y N 1.901 122.252 120.300 0.085 0.000 2.421 123 Y HA 0.012 4.561 4.550 -0.001 0.000 0.292 123 Y C 2.391 178.336 175.900 0.076 0.000 1.136 123 Y CA 0.856 59.017 58.100 0.101 0.000 1.255 123 Y CB -0.247 38.296 38.460 0.138 0.000 0.991 123 Y HN 0.374 nan 8.280 nan 0.000 0.552 124 V N -3.815 116.204 119.914 0.174 0.000 3.477 124 V HA 0.566 4.686 4.120 -0.001 0.000 0.297 124 V C 0.913 177.044 176.094 0.062 0.000 1.433 124 V CA -0.398 61.971 62.300 0.114 0.000 1.052 124 V CB -0.874 31.023 31.823 0.123 0.000 0.895 124 V HN 0.099 nan 8.190 nan 0.000 0.438 125 A N 1.246 124.091 122.820 0.041 0.000 2.546 125 A HA 0.484 4.804 4.320 -0.001 0.000 0.243 125 A C 1.700 179.289 177.584 0.010 0.000 1.063 125 A CA 0.962 53.010 52.037 0.018 0.000 0.757 125 A CB -0.738 18.261 19.000 -0.001 0.000 0.991 125 A HN 2.023 nan 8.150 nan 0.000 0.503 126 G N 0.663 109.469 108.800 0.009 0.000 2.184 126 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.264 126 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.264 126 G C 0.848 175.751 174.900 0.005 0.000 0.975 126 G CA 0.595 45.697 45.100 0.004 0.000 0.642 126 G HN 1.095 nan 8.290 nan 0.000 0.536 127 c N 0.447 119.055 118.600 0.013 0.000 2.563 127 c HA 0.520 5.090 4.570 -0.001 0.000 0.268 127 c C 2.376 176.474 174.090 0.014 0.000 1.365 127 c CA 0.692 57.028 56.329 0.013 0.000 1.754 127 c CB -0.857 41.666 42.510 0.022 0.000 1.932 127 c HN 2.070 nan 8.230 nan 0.000 0.536 128 G N 1.357 110.167 108.800 0.016 0.000 2.273 128 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.280 128 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.280 128 G C -0.034 174.877 174.900 0.018 0.000 1.047 128 G CA 0.766 45.875 45.100 0.015 0.000 0.869 128 G HN 1.141 nan 8.290 nan 0.000 0.502 129 V N 0.000 119.929 119.914 0.025 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 129 V CA 0.000 62.318 62.300 0.029 0.000 1.235 129 V CB 0.000 31.841 31.823 0.029 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556