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 3h2p_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPXXXX XXXXXXXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKAVXXXXXX XXXXXXXXXA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.070 52.037 0.056 0.000 0.836 1 A CB 0.000 19.041 19.000 0.068 0.000 0.831 2 T N 2.257 116.850 114.554 0.066 0.000 2.884 2 T HA 0.496 4.846 4.350 -0.000 0.000 0.298 2 T C -0.078 174.680 174.700 0.097 0.000 0.998 2 T CA 0.227 62.366 62.100 0.064 0.000 1.124 2 T CB 0.284 69.181 68.868 0.049 0.000 0.931 2 T HN 0.535 nan 8.240 nan 0.000 0.531 3 K N 1.025 121.479 120.400 0.090 0.000 2.426 3 K HA 0.783 5.103 4.320 -0.000 0.000 0.251 3 K C -0.904 175.748 176.600 0.088 0.000 0.941 3 K CA -0.881 55.480 56.287 0.124 0.000 0.808 3 K CB 2.478 35.054 32.500 0.126 0.000 1.265 3 K HN 0.662 nan 8.250 nan 0.000 0.432 4 A N 1.119 124.015 122.820 0.127 0.000 2.569 4 A HA 0.855 5.175 4.320 -0.000 0.000 0.290 4 A C -1.689 176.004 177.584 0.183 0.000 1.136 4 A CA -0.736 51.352 52.037 0.086 0.000 0.710 4 A CB 2.039 20.998 19.000 -0.068 0.000 1.303 4 A HN 0.406 nan 8.150 nan 0.000 0.413 5 V N -0.899 119.094 119.914 0.132 0.000 3.147 5 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 5 V C -1.530 174.633 176.094 0.115 0.000 1.209 5 V CA -0.245 62.121 62.300 0.111 0.000 1.023 5 V CB 1.862 33.686 31.823 0.002 0.000 1.059 5 V HN 1.778 nan 8.190 nan 0.000 0.435 6 C N 4.880 124.245 119.300 0.109 0.000 2.642 6 C HA 0.760 5.220 4.460 -0.000 0.000 0.344 6 C C -0.976 174.032 174.990 0.030 0.000 1.110 6 C CA -0.329 58.741 59.018 0.087 0.000 1.298 6 C CB 0.886 28.735 27.740 0.182 0.000 1.827 6 C HN 0.826 nan 8.230 nan 0.000 0.467 7 V N 7.459 127.379 119.914 0.010 0.000 2.350 7 V HA 0.359 4.479 4.120 -0.000 0.000 0.276 7 V C 0.126 176.219 176.094 -0.001 0.000 1.028 7 V CA -0.227 62.070 62.300 -0.005 0.000 0.860 7 V CB 1.135 32.951 31.823 -0.012 0.000 0.990 7 V HN 0.740 nan 8.190 nan 0.000 0.453 8 L N 6.115 127.338 121.223 0.000 0.000 2.290 8 L HA 0.526 4.865 4.340 -0.000 0.000 0.284 8 L C 0.193 177.053 176.870 -0.017 0.000 1.078 8 L CA -0.006 54.833 54.840 -0.002 0.000 0.815 8 L CB 0.638 42.705 42.059 0.014 0.000 1.162 8 L HN 0.592 nan 8.230 nan 0.000 0.435 9 K N 1.816 122.203 120.400 -0.022 0.000 2.508 9 K HA 0.816 5.136 4.320 -0.000 0.000 0.260 9 K C -0.383 176.199 176.600 -0.030 0.000 0.949 9 K CA -0.754 55.517 56.287 -0.025 0.000 0.834 9 K CB 2.653 35.141 32.500 -0.021 0.000 1.365 9 K HN 0.698 nan 8.250 nan 0.000 0.437 10 G N -0.045 108.737 108.800 -0.029 0.000 2.782 10 G HA2 0.151 4.111 3.960 -0.000 0.000 0.304 10 G HA3 0.151 4.111 3.960 -0.000 0.000 0.304 10 G C -0.642 174.244 174.900 -0.023 0.000 1.315 10 G CA -0.453 44.629 45.100 -0.030 0.000 0.791 10 G HN 0.485 nan 8.290 nan 0.000 0.519 11 D N -0.473 119.915 120.400 -0.020 0.000 2.269 11 D HA 0.141 4.780 4.640 -0.000 0.000 0.208 11 D C 1.518 177.811 176.300 -0.012 0.000 0.963 11 D CA 1.340 55.332 54.000 -0.013 0.000 0.864 11 D CB 0.401 41.196 40.800 -0.009 0.000 0.936 11 D HN 0.455 nan 8.370 nan 0.000 0.505 12 G N 0.401 109.192 108.800 -0.014 0.000 3.175 12 G HA2 0.320 4.280 3.960 -0.000 0.000 0.153 12 G HA3 0.320 4.280 3.960 -0.000 0.000 0.153 12 G C -1.759 173.131 174.900 -0.018 0.000 1.216 12 G CA -0.459 44.633 45.100 -0.013 0.000 0.943 12 G HN -0.072 nan 8.290 nan 0.000 0.611 13 P HA 0.210 nan 4.420 nan 0.000 0.245 13 P C 0.125 177.405 177.300 -0.034 0.000 1.206 13 P CA -0.056 63.030 63.100 -0.023 0.000 0.781 13 P CB 0.266 31.954 31.700 -0.021 0.000 0.994 14 V N 2.825 122.715 119.914 -0.041 0.000 2.508 14 V HA 0.181 4.301 4.120 -0.000 0.000 0.281 14 V C 0.486 176.552 176.094 -0.047 0.000 1.041 14 V CA 0.237 62.504 62.300 -0.056 0.000 1.016 14 V CB 0.025 31.806 31.823 -0.070 0.000 0.984 14 V HN 0.286 nan 8.190 nan 0.000 0.478 15 Q N 3.882 123.653 119.800 -0.048 0.000 2.472 15 Q HA 0.815 5.154 4.340 -0.000 0.000 0.281 15 Q C -0.628 175.347 176.000 -0.042 0.000 0.997 15 Q CA -0.882 54.899 55.803 -0.038 0.000 0.828 15 Q CB 2.666 31.385 28.738 -0.032 0.000 1.443 15 Q HN 0.804 nan 8.270 nan 0.000 0.390 16 G N 0.768 109.548 108.800 -0.034 0.000 2.523 16 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 16 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 16 G C -1.774 173.104 174.900 -0.038 0.000 1.450 16 G CA -0.837 44.238 45.100 -0.041 0.000 0.790 16 G HN 0.550 nan 8.290 nan 0.000 0.496 17 I N 1.007 121.541 120.570 -0.060 0.000 2.466 17 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 17 I C -0.838 175.194 176.117 -0.143 0.000 1.026 17 I CA -0.836 60.416 61.300 -0.081 0.000 1.078 17 I CB 1.958 39.908 38.000 -0.083 0.000 1.249 17 I HN 0.146 nan 8.210 nan 0.000 0.429 18 I N 5.682 126.158 120.570 -0.156 0.000 2.465 18 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 18 I C -0.405 175.421 176.117 -0.484 0.000 1.014 18 I CA -0.623 60.494 61.300 -0.305 0.000 1.093 18 I CB 1.679 39.585 38.000 -0.156 0.000 1.267 18 I HN 0.545 nan 8.210 nan 0.000 0.431 19 N N 5.828 123.990 118.700 -0.896 0.000 2.417 19 N HA 0.623 5.362 4.740 -0.000 0.000 0.300 19 N C -1.251 173.607 175.510 -1.087 0.000 1.102 19 N CA -0.289 52.130 53.050 -1.051 0.000 0.886 19 N CB 2.339 39.701 38.487 -1.876 0.000 1.203 19 N HN 0.261 nan 8.380 nan 0.000 0.496 20 F N 0.016 119.759 119.950 -0.344 0.000 2.565 20 F HA 0.382 4.909 4.527 -0.001 0.000 0.313 20 F C 0.332 176.231 175.800 0.165 0.000 1.091 20 F CA -0.769 57.226 58.000 -0.008 0.000 0.915 20 F CB 2.348 41.349 39.000 0.002 0.000 1.208 20 F HN 0.304 nan 8.300 nan 0.000 0.453 21 E N 2.346 122.844 120.200 0.496 0.000 2.290 21 E HA 0.290 4.640 4.350 -0.000 0.000 0.274 21 E C -1.838 174.913 176.600 0.252 0.000 0.889 21 E CA -0.703 55.918 56.400 0.368 0.000 0.760 21 E CB 2.174 32.121 29.700 0.413 0.000 1.206 21 E HN 0.728 nan 8.360 nan 0.000 0.419 22 Q N 4.404 124.308 119.800 0.175 0.000 2.290 22 Q HA 0.282 4.621 4.340 -0.000 0.000 0.269 22 Q C -0.125 175.927 176.000 0.088 0.000 1.016 22 Q CA -0.455 55.422 55.803 0.125 0.000 0.754 22 Q CB 1.258 30.063 28.738 0.112 0.000 1.247 22 Q HN 0.547 nan 8.270 nan 0.000 0.451 23 K N 1.831 122.273 120.400 0.070 0.000 2.167 23 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 23 K C 0.161 176.785 176.600 0.039 0.000 1.052 23 K CA 1.010 57.327 56.287 0.050 0.000 0.956 23 K CB 0.379 32.901 32.500 0.036 0.000 0.735 23 K HN 0.664 nan 8.250 nan 0.000 0.451 24 E N -1.090 119.133 120.200 0.039 0.000 2.383 24 E HA 0.260 4.609 4.350 -0.000 0.000 0.275 24 E C -0.327 176.292 176.600 0.030 0.000 0.918 24 E CA -0.563 55.855 56.400 0.030 0.000 0.764 24 E CB 1.738 31.451 29.700 0.022 0.000 1.252 24 E HN -0.279 nan 8.360 nan 0.000 0.449 25 S N 0.980 116.694 115.700 0.023 0.000 2.399 25 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 25 S C 1.239 175.847 174.600 0.014 0.000 1.022 25 S CA 1.483 59.695 58.200 0.020 0.000 0.983 25 S CB -0.391 62.816 63.200 0.012 0.000 0.803 25 S HN 0.706 nan 8.310 nan 0.000 0.480 26 N N 1.250 119.956 118.700 0.010 0.000 2.276 26 N HA 0.146 4.886 4.740 -0.000 0.000 0.212 26 N C 0.261 175.780 175.510 0.014 0.000 1.127 26 N CA 0.010 53.062 53.050 0.003 0.000 0.834 26 N CB -0.051 38.433 38.487 -0.005 0.000 1.014 26 N HN 0.263 nan 8.380 nan 0.000 0.491 27 G N 0.738 109.554 108.800 0.027 0.000 2.521 27 G HA2 0.526 4.486 3.960 -0.000 0.000 0.323 27 G HA3 0.526 4.486 3.960 -0.000 0.000 0.323 27 G C -2.801 172.131 174.900 0.053 0.000 1.211 27 G CA -1.430 43.691 45.100 0.036 0.000 0.979 27 G HN 0.079 nan 8.290 nan 0.000 0.490 28 P HA 0.216 nan 4.420 nan 0.000 0.272 28 P C -0.527 176.836 177.300 0.106 0.000 1.223 28 P CA -0.207 62.941 63.100 0.080 0.000 0.784 28 P CB 1.394 33.136 31.700 0.069 0.000 0.923 29 V N 3.219 123.218 119.914 0.141 0.000 2.394 29 V HA 0.211 4.331 4.120 -0.000 0.000 0.282 29 V C 0.776 176.999 176.094 0.215 0.000 1.031 29 V CA -0.533 61.884 62.300 0.195 0.000 0.881 29 V CB 0.872 32.840 31.823 0.242 0.000 0.982 29 V HN 0.426 nan 8.190 nan 0.000 0.451 30 K N 3.609 124.150 120.400 0.235 0.000 2.276 30 K HA 0.592 4.912 4.320 -0.000 0.000 0.283 30 K C -0.986 175.840 176.600 0.377 0.000 1.044 30 K CA -0.371 56.069 56.287 0.255 0.000 0.944 30 K CB 1.638 34.242 32.500 0.173 0.000 1.012 30 K HN 0.453 nan 8.250 nan 0.000 0.472 31 V N 4.052 124.139 119.914 0.288 0.000 2.483 31 V HA 0.500 4.620 4.120 -0.000 0.000 0.297 31 V C -1.034 175.182 176.094 0.204 0.000 1.027 31 V CA -0.863 61.476 62.300 0.065 0.000 0.855 31 V CB 0.560 32.374 31.823 -0.016 0.000 0.995 31 V HN 0.946 nan 8.190 nan 0.000 0.424 32 W N 3.615 124.796 121.300 -0.199 0.000 3.213 32 W HA 0.937 5.597 4.660 -0.001 0.000 0.318 32 W C -0.140 176.300 176.519 -0.132 0.000 1.248 32 W CA -0.055 57.213 57.345 -0.128 0.000 1.187 32 W CB 1.378 30.790 29.460 -0.080 0.000 1.403 32 W HN 1.011 nan 8.180 nan 0.000 0.556 33 G N 0.972 109.737 108.800 -0.058 0.000 2.398 33 G HA2 0.534 4.493 3.960 -0.000 0.000 0.251 33 G HA3 0.534 4.493 3.960 -0.000 0.000 0.251 33 G C -1.074 173.781 174.900 -0.075 0.000 1.277 33 G CA -0.220 44.793 45.100 -0.144 0.000 0.927 33 G HN 1.660 nan 8.290 nan 0.000 0.477 34 S N -1.276 114.368 115.700 -0.093 0.000 2.579 34 S HA 0.825 5.294 4.470 -0.000 0.000 0.272 34 S C -1.150 173.392 174.600 -0.097 0.000 1.141 34 S CA -0.802 57.346 58.200 -0.088 0.000 0.843 34 S CB 1.974 65.142 63.200 -0.052 0.000 1.122 34 S HN 1.057 nan 8.310 nan 0.000 0.468 35 I N 1.193 121.697 120.570 -0.110 0.000 2.533 35 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 35 I C -0.442 175.617 176.117 -0.097 0.000 1.056 35 I CA -0.731 60.506 61.300 -0.105 0.000 1.057 35 I CB 2.295 40.212 38.000 -0.138 0.000 1.240 35 I HN 0.584 nan 8.210 nan 0.000 0.423 36 K N 2.789 123.141 120.400 -0.080 0.000 2.306 36 K HA 0.707 5.027 4.320 -0.000 0.000 0.236 36 K C 0.556 177.111 176.600 -0.076 0.000 1.013 36 K CA -0.648 55.597 56.287 -0.069 0.000 0.857 36 K CB 1.799 34.271 32.500 -0.048 0.000 1.214 36 K HN 0.879 nan 8.250 nan 0.000 0.449 37 G N 0.572 109.334 108.800 -0.064 0.000 2.143 37 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.249 37 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.249 37 G C -0.165 174.688 174.900 -0.077 0.000 0.981 37 G CA -0.090 44.976 45.100 -0.057 0.000 0.665 37 G HN 0.313 nan 8.290 nan 0.000 0.528 38 L N 1.295 122.450 121.223 -0.113 0.000 2.399 38 L HA 0.604 4.944 4.340 -0.000 0.000 0.265 38 L C 1.488 178.342 176.870 -0.026 0.000 1.089 38 L CA -0.409 54.324 54.840 -0.179 0.000 0.802 38 L CB 1.204 43.019 42.059 -0.408 0.000 1.180 38 L HN 0.332 nan 8.230 nan 0.000 0.454 39 T N -1.714 112.897 114.554 0.094 0.000 2.930 39 T HA 0.069 4.419 4.350 -0.000 0.000 0.306 39 T C 0.052 174.888 174.700 0.227 0.000 1.045 39 T CA -0.702 61.498 62.100 0.166 0.000 1.134 39 T CB 0.805 69.781 68.868 0.181 0.000 0.961 39 T HN 0.644 nan 8.240 nan 0.000 0.545 40 E N 1.361 121.628 120.200 0.112 0.000 2.452 40 E HA 0.379 4.729 4.350 -0.000 0.000 0.261 40 E C 0.860 177.508 176.600 0.080 0.000 0.987 40 E CA 0.841 57.292 56.400 0.084 0.000 0.926 40 E CB -0.516 29.208 29.700 0.041 0.000 0.934 40 E HN 1.141 nan 8.360 nan 0.000 0.452 41 G N 2.616 111.458 108.800 0.071 0.000 2.384 41 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.204 41 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.204 41 G C -0.930 173.965 174.900 -0.008 0.000 1.237 41 G CA -0.513 44.592 45.100 0.007 0.000 1.060 41 G HN 0.560 nan 8.290 nan 0.000 0.514 42 L N 1.411 122.557 121.223 -0.128 0.000 2.350 42 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 42 L C 0.089 176.744 176.870 -0.358 0.000 1.099 42 L CA -0.643 54.125 54.840 -0.120 0.000 0.808 42 L CB 1.078 43.094 42.059 -0.071 0.000 1.149 42 L HN 0.576 nan 8.230 nan 0.000 0.442 43 H N 1.653 120.732 119.070 0.016 0.000 2.877 43 H HA 0.198 4.754 4.556 -0.000 0.000 0.347 43 H C -0.061 175.301 175.328 0.056 0.000 1.042 43 H CA -0.681 55.392 56.048 0.042 0.000 1.276 43 H CB 1.991 31.770 29.762 0.027 0.000 1.681 43 H HN 0.762 nan 8.280 nan 0.000 0.521 44 G N 1.647 110.545 108.800 0.162 0.000 2.414 44 G HA2 0.175 4.135 3.960 -0.000 0.000 0.236 44 G HA3 0.175 4.135 3.960 -0.000 0.000 0.236 44 G C -0.937 173.978 174.900 0.025 0.000 1.293 44 G CA 0.166 45.273 45.100 0.011 0.000 0.869 44 G HN 0.376 nan 8.290 nan 0.000 0.556 45 F N 2.553 122.264 119.950 -0.397 0.000 2.659 45 F HA 0.470 4.997 4.527 -0.001 0.000 0.342 45 F C -0.391 175.323 175.800 -0.143 0.000 1.168 45 F CA -1.018 56.875 58.000 -0.178 0.000 1.003 45 F CB 1.008 39.990 39.000 -0.030 0.000 1.267 45 F HN 0.620 nan 8.300 nan 0.000 0.463 46 H N 2.997 122.020 119.070 -0.079 0.000 2.895 46 H HA 0.649 5.205 4.556 -0.000 0.000 0.373 46 H C -1.195 174.063 175.328 -0.117 0.000 1.174 46 H CA -1.490 54.469 56.048 -0.149 0.000 1.144 46 H CB 2.348 31.963 29.762 -0.245 0.000 1.793 46 H HN 0.210 nan 8.280 nan 0.000 0.551 47 V N 3.073 122.993 119.914 0.011 0.000 2.432 47 V HA 0.101 4.220 4.120 -0.000 0.000 0.275 47 V C 0.227 176.348 176.094 0.045 0.000 1.043 47 V CA -0.321 61.988 62.300 0.016 0.000 0.925 47 V CB 0.350 32.156 31.823 -0.027 0.000 0.985 47 V HN 0.723 nan 8.190 nan 0.000 0.466 48 H N 2.556 121.607 119.070 -0.031 0.000 2.544 48 H HA 0.256 4.811 4.556 -0.000 0.000 0.342 48 H C 0.805 176.063 175.328 -0.117 0.000 1.185 48 H CA -0.483 55.565 56.048 0.001 0.000 1.264 48 H CB 2.347 32.144 29.762 0.059 0.000 1.607 48 H HN 0.750 nan 8.280 nan 0.000 0.550 49 E N 1.636 121.773 120.200 -0.105 0.000 2.072 49 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 49 E C -0.469 175.798 176.600 -0.555 0.000 0.985 49 E CA 1.013 57.156 56.400 -0.429 0.000 0.801 49 E CB 0.279 29.519 29.700 -0.766 0.000 0.750 49 E HN 0.240 nan 8.360 nan 0.000 0.452 50 F N -0.649 119.308 119.950 0.011 0.000 2.443 50 F HA 0.417 4.944 4.527 -0.001 0.000 0.335 50 F C 0.963 176.740 175.800 -0.039 0.000 1.104 50 F CA -0.773 57.213 58.000 -0.023 0.000 1.013 50 F CB 1.795 40.796 39.000 0.002 0.000 1.136 50 F HN -0.135 nan 8.300 nan 0.000 0.470 51 G N 1.227 110.102 108.800 0.125 0.000 3.574 51 G HA2 0.062 4.022 3.960 -0.000 0.000 0.262 51 G HA3 0.062 4.022 3.960 -0.000 0.000 0.262 51 G C -0.692 174.238 174.900 0.050 0.000 1.231 51 G CA -0.122 45.002 45.100 0.040 0.000 1.608 51 G HN 0.507 nan 8.290 nan 0.000 0.628 52 D N 0.416 120.866 120.400 0.083 0.000 2.441 52 D HA 0.187 4.827 4.640 -0.000 0.000 0.231 52 D C 0.077 176.391 176.300 0.022 0.000 1.073 52 D CA -0.619 53.403 54.000 0.037 0.000 0.850 52 D CB 0.875 41.684 40.800 0.016 0.000 1.062 52 D HN -0.011 nan 8.370 nan 0.000 0.524 53 N N 1.530 120.231 118.700 0.002 0.000 2.273 53 N HA -0.008 4.732 4.740 -0.000 0.000 0.231 53 N C 1.448 176.952 175.510 -0.011 0.000 1.134 53 N CA 0.096 53.143 53.050 -0.006 0.000 0.856 53 N CB 0.696 39.176 38.487 -0.012 0.000 1.068 53 N HN 0.478 nan 8.380 nan 0.000 0.510 54 T N -2.759 111.787 114.554 -0.013 0.000 2.881 54 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 54 T C 1.198 175.890 174.700 -0.014 0.000 1.068 54 T CA 0.973 63.063 62.100 -0.016 0.000 1.131 54 T CB 0.011 68.865 68.868 -0.023 0.000 0.871 54 T HN 0.107 nan 8.240 nan 0.000 0.479 55 A N 0.454 123.268 122.820 -0.011 0.000 2.911 55 A HA 0.744 5.064 4.320 -0.000 0.000 0.304 55 A C 1.317 178.896 177.584 -0.009 0.000 1.144 55 A CA 0.061 52.093 52.037 -0.008 0.000 0.988 55 A CB -0.844 18.153 19.000 -0.004 0.000 1.141 55 A HN 1.072 nan 8.150 nan 0.000 0.552 56 G N -0.419 108.373 108.800 -0.013 0.000 2.574 56 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.286 56 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.286 56 G C 1.131 176.016 174.900 -0.025 0.000 1.212 56 G CA 0.388 45.477 45.100 -0.019 0.000 0.979 56 G HN 0.882 nan 8.290 nan 0.000 0.557 57 c N 0.717 119.293 118.600 -0.040 0.000 2.500 57 c HA 0.217 4.787 4.570 -0.000 0.000 0.273 57 c C 3.045 177.108 174.090 -0.046 0.000 1.428 57 c CA 1.610 57.898 56.329 -0.068 0.000 1.766 57 c CB -1.425 41.019 42.510 -0.111 0.000 1.817 57 c HN 0.800 nan 8.230 nan 0.000 0.543 58 T N 1.389 115.935 114.554 -0.014 0.000 2.915 58 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 58 T C 1.757 176.479 174.700 0.037 0.000 1.071 58 T CA 1.787 63.895 62.100 0.013 0.000 1.132 58 T CB -0.256 68.620 68.868 0.014 0.000 0.878 58 T HN 0.751 nan 8.240 nan 0.000 0.479 59 S N 0.698 116.416 115.700 0.031 0.000 2.605 59 S HA 0.477 4.946 4.470 -0.000 0.000 0.217 59 S C 1.943 176.613 174.600 0.116 0.000 0.958 59 S CA 0.118 58.347 58.200 0.048 0.000 0.919 59 S CB -0.021 63.185 63.200 0.011 0.000 0.780 59 S HN 0.437 nan 8.310 nan 0.000 0.507 60 A N 1.454 124.346 122.820 0.120 0.000 2.167 60 A HA 0.538 4.858 4.320 -0.000 0.000 0.214 60 A C 1.559 179.349 177.584 0.343 0.000 1.151 60 A CA 0.544 52.691 52.037 0.183 0.000 0.735 60 A CB -1.159 17.865 19.000 0.041 0.000 0.802 60 A HN 1.360 nan 8.150 nan 0.000 0.467 61 G N -0.977 108.042 108.800 0.366 0.000 2.693 61 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.226 61 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.226 61 G C -2.830 172.290 174.900 0.366 0.000 1.354 61 G CA -0.297 45.046 45.100 0.405 0.000 0.873 61 G HN 0.414 nan 8.290 nan 0.000 0.562 62 P HA 0.315 nan 4.420 nan 0.000 0.279 62 P C 0.104 177.349 177.300 -0.092 0.000 1.282 62 P CA -0.563 62.600 63.100 0.104 0.000 0.788 62 P CB 0.161 31.846 31.700 -0.026 0.000 1.139 63 H N -0.760 118.010 119.070 -0.501 0.000 3.115 63 H HA -0.073 4.483 4.556 -0.000 0.000 0.324 63 H C 0.005 175.090 175.328 -0.405 0.000 1.007 63 H CA -0.382 55.304 56.048 -0.604 0.000 1.385 63 H CB -0.061 29.450 29.762 -0.419 0.000 1.351 63 H HN 0.303 nan 8.280 nan 0.000 0.592 64 F N 3.753 123.498 119.950 -0.341 0.000 2.541 64 F HA 0.036 4.563 4.527 -0.000 0.000 0.378 64 F C -0.004 175.593 175.800 -0.339 0.000 1.068 64 F CA -0.422 57.388 58.000 -0.317 0.000 1.199 64 F CB 0.044 38.893 39.000 -0.250 0.000 1.091 64 F HN 0.501 nan 8.300 nan 0.000 0.555 65 N N 6.757 124.974 118.700 -0.804 0.000 2.976 65 N HA 0.299 5.039 4.740 -0.000 0.000 0.220 65 N C -2.767 172.363 175.510 -0.634 0.000 1.428 65 N CA -1.057 51.521 53.050 -0.788 0.000 0.748 65 N CB 0.675 38.756 38.487 -0.677 0.000 1.484 65 N HN 0.315 nan 8.380 nan 0.000 0.578 80 H N 0.086 119.107 119.070 -0.081 0.000 2.732 80 H HA 0.086 4.641 4.556 -0.000 0.000 0.351 80 H C 1.152 176.385 175.328 -0.160 0.000 1.090 80 H CA -0.295 55.670 56.048 -0.138 0.000 1.431 80 H CB 1.599 31.297 29.762 -0.106 0.000 1.447 80 H HN 0.329 nan 8.280 nan 0.000 0.582 81 V N 3.059 122.881 119.914 -0.153 0.000 2.324 81 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 81 V C 2.302 178.366 176.094 -0.051 0.000 1.060 81 V CA 2.333 64.504 62.300 -0.215 0.000 1.042 81 V CB -0.668 30.790 31.823 -0.609 0.000 0.650 81 V HN 1.062 nan 8.190 nan 0.000 0.450 82 G N -0.700 108.075 108.800 -0.043 0.000 2.848 82 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.208 82 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.208 82 G C 0.447 175.329 174.900 -0.030 0.000 1.152 82 G CA 0.234 45.347 45.100 0.022 0.000 0.789 82 G HN 0.515 nan 8.290 nan 0.000 0.531 83 D N 0.688 121.082 120.400 -0.009 0.000 2.402 83 D HA 0.166 4.806 4.640 -0.000 0.000 0.235 83 D C 1.137 177.524 176.300 0.145 0.000 1.226 83 D CA -0.292 53.737 54.000 0.049 0.000 0.918 83 D CB 0.290 41.101 40.800 0.017 0.000 1.043 83 D HN 0.066 nan 8.370 nan 0.000 0.506 84 L N 3.238 124.586 121.223 0.208 0.000 2.685 84 L HA 0.319 4.659 4.340 -0.000 0.000 0.233 84 L C 1.554 178.589 176.870 0.276 0.000 1.173 84 L CA -0.037 54.934 54.840 0.219 0.000 0.961 84 L CB -0.649 41.528 42.059 0.196 0.000 1.217 84 L HN 0.667 nan 8.230 nan 0.000 0.478 85 G N 0.786 109.743 108.800 0.260 0.000 2.498 85 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.245 85 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.245 85 G C -0.364 174.658 174.900 0.204 0.000 1.204 85 G CA -0.519 44.707 45.100 0.210 0.000 0.933 85 G HN 0.294 nan 8.290 nan 0.000 0.574 86 N N 0.044 118.830 118.700 0.143 0.000 2.272 86 N HA 0.623 5.363 4.740 -0.000 0.000 0.305 86 N C 0.055 175.592 175.510 0.046 0.000 1.103 86 N CA 0.218 53.330 53.050 0.103 0.000 0.791 86 N CB 2.285 40.812 38.487 0.068 0.000 1.356 86 N HN 1.282 nan 8.380 nan 0.000 0.486 87 V N -1.386 118.527 119.914 -0.002 0.000 2.850 87 V HA 0.738 4.858 4.120 -0.000 0.000 0.315 87 V C 0.040 176.135 176.094 0.002 0.000 1.064 87 V CA -0.420 61.826 62.300 -0.091 0.000 0.979 87 V CB 1.665 33.297 31.823 -0.318 0.000 1.039 87 V HN 0.559 nan 8.190 nan 0.000 0.452 88 T N 2.804 117.351 114.554 -0.013 0.000 2.786 88 T HA 0.774 5.124 4.350 -0.000 0.000 0.283 88 T C -0.023 174.691 174.700 0.023 0.000 0.992 88 T CA 0.078 62.196 62.100 0.029 0.000 0.954 88 T CB 1.272 70.146 68.868 0.009 0.000 0.934 88 T HN 1.326 nan 8.240 nan 0.000 0.440 89 A N 3.267 126.132 122.820 0.074 0.000 2.306 89 A HA 0.662 4.982 4.320 -0.000 0.000 0.314 89 A C 0.351 177.951 177.584 0.028 0.000 1.164 89 A CA -0.853 51.204 52.037 0.033 0.000 0.822 89 A CB 0.340 19.362 19.000 0.036 0.000 1.130 89 A HN 0.871 nan 8.150 nan 0.000 0.496 90 D N 0.896 121.300 120.400 0.006 0.000 2.440 90 D HA 0.081 4.721 4.640 -0.000 0.000 0.269 90 D C 1.035 177.341 176.300 0.010 0.000 1.249 90 D CA -0.023 53.981 54.000 0.006 0.000 1.055 90 D CB 0.284 41.083 40.800 -0.002 0.000 1.104 90 D HN 0.542 nan 8.370 nan 0.000 0.561 91 K N -1.395 119.009 120.400 0.007 0.000 2.442 91 K HA -0.073 4.247 4.320 -0.000 0.000 0.198 91 K C 0.067 176.670 176.600 0.005 0.000 1.042 91 K CA 0.922 57.214 56.287 0.008 0.000 0.958 91 K CB -0.096 32.407 32.500 0.005 0.000 0.766 91 K HN 0.154 nan 8.250 nan 0.000 0.474 92 D N 0.495 120.895 120.400 -0.000 0.000 2.340 92 D HA 0.097 4.737 4.640 -0.000 0.000 0.217 92 D C 0.761 177.055 176.300 -0.009 0.000 1.081 92 D CA 0.713 54.710 54.000 -0.004 0.000 0.842 92 D CB 0.840 41.636 40.800 -0.007 0.000 0.934 92 D HN 0.480 nan 8.370 nan 0.000 0.511 93 G N 0.405 109.201 108.800 -0.007 0.000 2.136 93 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 93 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 93 G C 0.230 175.105 174.900 -0.041 0.000 0.989 93 G CA 0.162 45.251 45.100 -0.018 0.000 0.682 93 G HN 0.267 nan 8.290 nan 0.000 0.522 94 V N 0.765 120.659 119.914 -0.033 0.000 2.370 94 V HA 0.754 4.873 4.120 -0.000 0.000 0.279 94 V C 0.640 176.703 176.094 -0.050 0.000 1.029 94 V CA -0.215 62.058 62.300 -0.046 0.000 0.870 94 V CB 1.470 33.273 31.823 -0.033 0.000 0.984 94 V HN 1.102 nan 8.190 nan 0.000 0.451 95 A N 3.499 126.272 122.820 -0.079 0.000 2.260 95 A HA 0.573 4.893 4.320 -0.000 0.000 0.314 95 A C -0.296 177.227 177.584 -0.102 0.000 1.257 95 A CA -0.488 51.494 52.037 -0.092 0.000 0.871 95 A CB 0.523 19.443 19.000 -0.134 0.000 1.166 95 A HN 0.865 nan 8.150 nan 0.000 0.522 96 D N 2.018 122.373 120.400 -0.075 0.000 2.350 96 D HA 0.392 5.032 4.640 -0.000 0.000 0.249 96 D C -0.575 175.666 176.300 -0.098 0.000 1.119 96 D CA 0.309 54.271 54.000 -0.064 0.000 0.886 96 D CB 1.037 41.819 40.800 -0.029 0.000 1.195 96 D HN 0.189 nan 8.370 nan 0.000 0.437 97 V N 3.161 123.015 119.914 -0.099 0.000 2.409 97 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 97 V C -0.232 175.866 176.094 0.006 0.000 1.020 97 V CA -0.645 61.578 62.300 -0.128 0.000 0.848 97 V CB 1.340 33.008 31.823 -0.260 0.000 0.990 97 V HN 0.607 nan 8.190 nan 0.000 0.430 98 S N 6.417 122.130 115.700 0.021 0.000 2.571 98 S HA 0.668 5.138 4.470 -0.000 0.000 0.238 98 S C -1.028 173.613 174.600 0.069 0.000 1.153 98 S CA -0.362 57.883 58.200 0.074 0.000 1.141 98 S CB 0.122 63.348 63.200 0.043 0.000 1.133 98 S HN 0.560 nan 8.310 nan 0.000 0.464 99 I N 2.873 123.508 120.570 0.109 0.000 2.608 99 I HA 0.502 4.672 4.170 -0.000 0.000 0.295 99 I C -0.306 175.887 176.117 0.126 0.000 1.049 99 I CA -0.683 60.688 61.300 0.117 0.000 1.063 99 I CB 2.324 40.422 38.000 0.164 0.000 1.248 99 I HN 0.504 nan 8.210 nan 0.000 0.424 100 E N 4.061 124.323 120.200 0.105 0.000 2.165 100 E HA 0.379 4.728 4.350 -0.000 0.000 0.266 100 E C -1.739 174.927 176.600 0.110 0.000 0.889 100 E CA -0.526 55.937 56.400 0.104 0.000 0.756 100 E CB 1.811 31.553 29.700 0.069 0.000 1.131 100 E HN 0.552 nan 8.360 nan 0.000 0.411 101 D N 1.554 122.033 120.400 0.131 0.000 2.649 101 D HA 0.195 4.834 4.640 -0.000 0.000 0.249 101 D C -0.100 176.272 176.300 0.120 0.000 1.112 101 D CA -0.468 53.608 54.000 0.128 0.000 0.850 101 D CB 1.445 42.338 40.800 0.154 0.000 1.399 101 D HN 0.283 nan 8.370 nan 0.000 0.503 102 S N 1.378 117.139 115.700 0.101 0.000 2.554 102 S HA 0.125 4.595 4.470 -0.000 0.000 0.226 102 S C 1.000 175.661 174.600 0.102 0.000 0.980 102 S CA -0.254 57.999 58.200 0.089 0.000 0.939 102 S CB 0.380 63.619 63.200 0.064 0.000 0.832 102 S HN 0.298 nan 8.310 nan 0.000 0.486 103 V N 2.083 122.076 119.914 0.131 0.000 2.581 103 V HA 0.293 4.413 4.120 -0.000 0.000 0.240 103 V C 1.314 177.567 176.094 0.264 0.000 1.054 103 V CA 0.370 62.782 62.300 0.186 0.000 1.076 103 V CB -0.437 31.470 31.823 0.140 0.000 0.748 103 V HN 0.692 nan 8.190 nan 0.000 0.474 104 I N -0.942 119.744 120.570 0.194 0.000 3.060 104 I HA 0.474 4.644 4.170 -0.000 0.000 0.285 104 I C 0.178 176.406 176.117 0.186 0.000 1.190 104 I CA 0.560 61.980 61.300 0.200 0.000 1.363 104 I CB 0.700 38.799 38.000 0.165 0.000 1.396 104 I HN 0.135 nan 8.210 nan 0.000 0.607 105 S N 2.299 118.097 115.700 0.164 0.000 2.638 105 S HA 0.569 5.038 4.470 -0.000 0.000 0.274 105 S C -0.123 174.507 174.600 0.049 0.000 1.157 105 S CA -0.900 57.366 58.200 0.110 0.000 0.826 105 S CB 1.602 64.867 63.200 0.108 0.000 1.139 105 S HN 0.695 nan 8.310 nan 0.000 0.474 106 L N 2.191 123.433 121.223 0.032 0.000 2.769 106 L HA 0.374 4.713 4.340 -0.000 0.000 0.240 106 L C 0.310 177.179 176.870 -0.002 0.000 1.163 106 L CA -0.075 54.758 54.840 -0.011 0.000 0.962 106 L CB 0.061 42.121 42.059 0.003 0.000 1.258 106 L HN 0.672 nan 8.230 nan 0.000 0.513 107 S N -1.881 113.830 115.700 0.019 0.000 2.656 107 S HA 0.838 5.308 4.470 -0.000 0.000 0.273 107 S C 0.006 174.627 174.600 0.036 0.000 1.168 107 S CA -0.153 58.058 58.200 0.018 0.000 0.817 107 S CB 2.091 65.299 63.200 0.015 0.000 1.146 107 S HN 0.300 nan 8.310 nan 0.000 0.475 108 G N 1.582 110.401 108.800 0.030 0.000 2.645 108 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.239 108 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.239 108 G C 0.152 175.101 174.900 0.082 0.000 1.331 108 G CA 0.672 45.794 45.100 0.036 0.000 0.890 108 G HN 1.382 nan 8.290 nan 0.000 0.572 109 D N -1.079 119.382 120.400 0.101 0.000 2.317 109 D HA -0.049 4.591 4.640 -0.000 0.000 0.211 109 D C 1.407 177.930 176.300 0.373 0.000 0.966 109 D CA 1.758 55.873 54.000 0.192 0.000 0.876 109 D CB -0.478 40.420 40.800 0.163 0.000 0.927 109 D HN 0.770 nan 8.370 nan 0.000 0.519 110 H N -0.604 118.537 119.070 0.118 0.000 2.524 110 H HA 0.174 4.729 4.556 -0.000 0.000 0.280 110 H C 0.251 175.714 175.328 0.225 0.000 1.018 110 H CA -0.701 55.468 56.048 0.201 0.000 1.165 110 H CB 0.242 30.065 29.762 0.101 0.000 1.411 110 H HN 0.119 nan 8.280 nan 0.000 0.569 111 C N 2.408 121.842 119.300 0.223 0.000 2.634 111 C HA 0.020 4.480 4.460 -0.000 0.000 0.418 111 C C 2.034 176.946 174.990 -0.129 0.000 1.373 111 C CA -0.176 58.867 59.018 0.043 0.000 1.756 111 C CB -1.310 26.432 27.740 0.004 0.000 2.589 111 C HN 0.671 nan 8.230 nan 0.000 0.602 112 I N 4.353 124.801 120.570 -0.202 0.000 4.018 112 I HA 0.364 4.533 4.170 -0.000 0.000 0.337 112 I C 0.476 176.373 176.117 -0.365 0.000 1.327 112 I CA -0.179 60.893 61.300 -0.381 0.000 1.100 112 I CB -0.319 37.479 38.000 -0.337 0.000 1.025 112 I HN 0.470 nan 8.210 nan 0.000 0.396 113 I N 3.644 124.051 120.570 -0.273 0.000 2.683 113 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 113 I C 1.518 177.518 176.117 -0.195 0.000 1.175 113 I CA 1.448 62.613 61.300 -0.225 0.000 1.429 113 I CB 0.401 38.312 38.000 -0.150 0.000 1.371 113 I HN 0.563 nan 8.210 nan 0.000 0.569 114 G N 4.941 113.640 108.800 -0.168 0.000 2.179 114 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 114 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 114 G C 0.430 175.246 174.900 -0.140 0.000 0.977 114 G CA -0.224 44.802 45.100 -0.124 0.000 0.641 114 G HN 0.615 nan 8.290 nan 0.000 0.533 115 R N -0.529 119.842 120.500 -0.216 0.000 2.719 115 R HA 0.696 5.035 4.340 -0.000 0.000 0.233 115 R C -0.470 175.741 176.300 -0.148 0.000 1.257 115 R CA -0.300 55.665 56.100 -0.224 0.000 1.109 115 R CB 0.553 30.599 30.300 -0.424 0.000 1.447 115 R HN 0.113 nan 8.270 nan 0.000 0.537 116 T N 1.595 116.090 114.554 -0.098 0.000 2.797 116 T HA 0.299 4.648 4.350 -0.000 0.000 0.279 116 T C -0.888 173.790 174.700 -0.037 0.000 0.991 116 T CA -0.592 61.479 62.100 -0.048 0.000 0.979 116 T CB 1.098 69.960 68.868 -0.009 0.000 0.943 116 T HN 0.138 nan 8.240 nan 0.000 0.444 117 L N 5.237 126.433 121.223 -0.046 0.000 2.292 117 L HA 0.681 5.021 4.340 -0.000 0.000 0.284 117 L C -0.937 175.895 176.870 -0.064 0.000 1.065 117 L CA -0.121 54.682 54.840 -0.062 0.000 0.806 117 L CB 0.856 42.900 42.059 -0.024 0.000 1.175 117 L HN 0.423 nan 8.230 nan 0.000 0.431 118 V N 5.591 125.459 119.914 -0.076 0.000 2.588 118 V HA 0.497 4.616 4.120 -0.000 0.000 0.304 118 V C -0.642 175.415 176.094 -0.060 0.000 1.042 118 V CA -0.805 61.415 62.300 -0.132 0.000 0.877 118 V CB 1.958 33.589 31.823 -0.320 0.000 0.996 118 V HN 0.558 nan 8.190 nan 0.000 0.425 119 V N 4.702 124.593 119.914 -0.039 0.000 2.483 119 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 119 V C -0.449 175.605 176.094 -0.066 0.000 1.035 119 V CA -0.177 62.168 62.300 0.075 0.000 0.896 119 V CB 1.422 33.319 31.823 0.122 0.000 0.986 119 V HN 0.910 nan 8.190 nan 0.000 0.447 120 H N 3.627 122.762 119.070 0.108 0.000 2.544 120 H HA 0.311 4.867 4.556 -0.000 0.000 0.342 120 H C 0.642 176.102 175.328 0.221 0.000 1.185 120 H CA 0.072 56.199 56.048 0.132 0.000 1.264 120 H CB 2.096 31.937 29.762 0.131 0.000 1.607 120 H HN 0.861 nan 8.280 nan 0.000 0.550 121 E N 1.429 121.820 120.200 0.320 0.000 2.077 121 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 121 E C -0.390 176.326 176.600 0.193 0.000 0.989 121 E CA 1.156 57.716 56.400 0.267 0.000 0.800 121 E CB 0.367 30.169 29.700 0.170 0.000 0.746 121 E HN 0.442 nan 8.360 nan 0.000 0.452 122 K N -0.523 119.957 120.400 0.134 0.000 2.313 122 K HA 0.606 4.925 4.320 -0.000 0.000 0.235 122 K C -0.769 175.831 176.600 0.000 0.000 1.035 122 K CA -0.641 55.647 56.287 0.002 0.000 0.868 122 K CB 1.675 34.187 32.500 0.021 0.000 1.232 122 K HN 0.049 nan 8.250 nan 0.000 0.459 123 A N 0.726 123.520 122.820 -0.044 0.000 2.304 123 A HA 0.489 4.809 4.320 -0.000 0.000 0.271 123 A C 0.127 177.730 177.584 0.032 0.000 1.091 123 A CA -0.540 51.492 52.037 -0.008 0.000 0.812 123 A CB 0.260 19.241 19.000 -0.031 0.000 1.056 123 A HN 0.511 nan 8.150 nan 0.000 0.489 141 G N 0.595 109.465 108.800 0.117 0.000 2.598 141 G HA2 0.105 4.065 3.960 -0.000 0.000 0.244 141 G HA3 0.105 4.065 3.960 -0.000 0.000 0.244 141 G C 0.457 175.519 174.900 0.269 0.000 1.302 141 G CA 0.282 45.478 45.100 0.159 0.000 0.903 141 G HN 2.098 nan 8.290 nan 0.000 0.575 142 S N -0.282 115.536 115.700 0.197 0.000 2.584 142 S HA 0.498 4.968 4.470 -0.000 0.000 0.270 142 S C 0.513 175.199 174.600 0.144 0.000 1.346 142 S CA 0.416 58.712 58.200 0.159 0.000 1.018 142 S CB 0.870 64.124 63.200 0.090 0.000 0.899 142 S HN 0.804 nan 8.310 nan 0.000 0.542 143 R N 1.931 122.439 120.500 0.014 0.000 2.205 143 R HA 0.310 4.649 4.340 -0.000 0.000 0.342 143 R C 0.585 176.821 176.300 -0.108 0.000 1.058 143 R CA -0.283 55.705 56.100 -0.187 0.000 0.904 143 R CB 0.217 30.381 30.300 -0.227 0.000 1.089 143 R HN 0.655 nan 8.270 nan 0.000 0.471 144 L N 1.409 122.575 121.223 -0.094 0.000 2.131 144 L HA 0.135 4.475 4.340 -0.000 0.000 0.206 144 L C 0.900 177.732 176.870 -0.063 0.000 1.087 144 L CA 0.714 55.525 54.840 -0.049 0.000 0.767 144 L CB -0.042 41.999 42.059 -0.030 0.000 0.917 144 L HN 0.608 nan 8.230 nan 0.000 0.441 145 A N -1.148 121.621 122.820 -0.085 0.000 2.612 145 A HA 0.627 4.946 4.320 -0.000 0.000 0.293 145 A C -1.195 176.342 177.584 -0.077 0.000 1.075 145 A CA -0.503 51.494 52.037 -0.066 0.000 0.680 145 A CB 1.284 20.256 19.000 -0.047 0.000 1.279 145 A HN 0.247 nan 8.150 nan 0.000 0.411 146 c N -1.013 117.552 118.600 -0.059 0.000 3.306 146 c HA 1.045 5.614 4.570 -0.000 0.000 0.335 146 c C 0.042 174.112 174.090 -0.033 0.000 1.382 146 c CA -0.052 56.242 56.329 -0.059 0.000 1.254 146 c CB 1.201 43.653 42.510 -0.096 0.000 1.555 146 c HN 2.504 nan 8.230 nan 0.000 0.463 147 G N -0.140 108.645 108.800 -0.025 0.000 2.646 147 G HA2 0.636 4.596 3.960 -0.000 0.000 0.291 147 G HA3 0.636 4.596 3.960 -0.000 0.000 0.291 147 G C -1.672 173.215 174.900 -0.022 0.000 1.445 147 G CA -0.500 44.590 45.100 -0.017 0.000 0.814 147 G HN 1.305 nan 8.290 nan 0.000 0.495 148 V N 1.178 121.077 119.914 -0.025 0.000 2.546 148 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 148 V C 0.521 176.585 176.094 -0.051 0.000 1.050 148 V CA -0.362 61.913 62.300 -0.041 0.000 0.981 148 V CB 1.281 33.083 31.823 -0.035 0.000 0.990 148 V HN 0.538 nan 8.190 nan 0.000 0.474 149 I N 4.313 124.825 120.570 -0.097 0.000 2.379 149 I HA 0.441 4.610 4.170 -0.000 0.000 0.290 149 I C 0.957 176.999 176.117 -0.125 0.000 1.063 149 I CA 0.576 61.792 61.300 -0.140 0.000 1.351 149 I CB 0.639 38.450 38.000 -0.315 0.000 1.410 149 I HN 0.745 nan 8.210 nan 0.000 0.505 150 G N 6.477 115.231 108.800 -0.077 0.000 2.473 150 G HA2 0.675 4.635 3.960 -0.000 0.000 0.321 150 G HA3 0.675 4.635 3.960 -0.000 0.000 0.321 150 G C -0.453 174.420 174.900 -0.045 0.000 1.200 150 G CA -0.847 44.219 45.100 -0.056 0.000 0.963 150 G HN 0.471 nan 8.290 nan 0.000 0.483 151 I N 1.066 121.615 120.570 -0.036 0.000 2.618 151 I HA 0.340 4.509 4.170 -0.000 0.000 0.284 151 I C 0.870 176.987 176.117 0.001 0.000 1.146 151 I CA 0.159 61.449 61.300 -0.017 0.000 1.425 151 I CB 1.032 39.024 38.000 -0.015 0.000 1.383 151 I HN 0.497 nan 8.210 nan 0.000 0.562 152 A N 6.184 129.015 122.820 0.018 0.000 2.384 152 A HA 0.526 4.846 4.320 -0.000 0.000 0.312 152 A C -0.463 177.142 177.584 0.035 0.000 1.113 152 A CA -0.596 51.456 52.037 0.026 0.000 0.779 152 A CB 1.538 20.558 19.000 0.033 0.000 1.307 152 A HN 0.721 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.821 119.800 0.034 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481