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 1lse_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 1 K CB 0.000 32.384 32.500 -0.194 0.000 1.064 2 V N 5.632 125.554 119.914 0.014 0.000 2.348 2 V HA 0.464 nan 4.120 nan 0.000 0.270 2 V C -0.628 175.528 176.094 0.103 0.000 1.037 2 V CA -0.648 61.724 62.300 0.120 0.000 0.872 2 V CB -0.546 31.341 31.823 0.106 0.000 1.002 2 V HN 0.313 8.489 8.190 -0.024 0.000 0.464 3 F N 8.358 128.338 119.950 0.050 0.000 2.418 3 F HA 0.015 nan 4.527 nan 0.000 0.341 3 F C 0.601 176.334 175.800 -0.113 0.000 1.120 3 F CA 0.534 58.506 58.000 -0.047 0.000 1.232 3 F CB 1.495 40.425 39.000 -0.117 0.000 1.175 3 F HN 0.547 9.163 8.300 0.527 0.000 0.569 4 G N 1.174 110.018 108.800 0.073 0.000 2.503 4 G HA2 0.192 nan 3.960 nan 0.000 0.257 4 G HA3 0.192 nan 3.960 nan 0.000 0.257 4 G C -0.474 174.277 174.900 -0.248 0.000 1.214 4 G CA -0.979 44.097 45.100 -0.040 0.000 0.839 4 G HN 0.109 8.736 8.290 0.082 -0.288 0.559 5 R N 1.432 121.738 120.500 -0.323 0.000 2.122 5 R HA -0.376 nan 4.340 nan 0.000 0.236 5 R C 1.814 177.988 176.300 -0.210 0.000 1.129 5 R CA 3.819 59.677 56.100 -0.404 0.000 0.925 5 R CB -0.017 30.252 30.300 -0.051 0.000 0.850 5 R HN 0.463 8.645 8.270 -0.148 0.000 0.431 6 c N -3.250 115.305 118.600 -0.076 0.000 2.450 6 c HA -0.122 nan 4.570 nan 0.000 0.279 6 c C 2.259 176.334 174.090 -0.024 0.000 1.335 6 c CA 2.287 58.597 56.329 -0.032 0.000 1.749 6 c CB -1.430 41.078 42.510 -0.003 0.000 1.963 6 c HN 0.412 8.613 8.230 -0.049 0.000 0.501 7 E N 1.098 121.296 120.200 -0.002 0.000 2.058 7 E HA -0.336 nan 4.350 nan 0.000 0.194 7 E C 1.816 178.480 176.600 0.106 0.000 0.997 7 E CA 2.945 59.394 56.400 0.081 0.000 0.801 7 E CB -0.301 29.480 29.700 0.135 0.000 0.746 7 E HN -0.475 7.877 8.360 -0.014 0.000 0.450 8 L N -0.696 120.499 121.223 -0.047 0.000 2.056 8 L HA -0.284 nan 4.340 nan 0.000 0.207 8 L C 1.480 178.209 176.870 -0.236 0.000 1.078 8 L CA 2.930 57.549 54.840 -0.368 0.000 0.749 8 L CB -0.400 41.278 42.059 -0.635 0.000 0.901 8 L HN -0.134 8.043 8.230 -0.088 0.000 0.433 9 A N -1.092 121.639 122.820 -0.149 0.000 1.903 9 A HA -0.516 nan 4.320 nan 0.000 0.219 9 A C 1.818 179.379 177.584 -0.039 0.000 1.191 9 A CA 3.375 55.374 52.037 -0.064 0.000 0.638 9 A CB -1.138 17.853 19.000 -0.015 0.000 0.823 9 A HN 0.001 8.046 8.150 -0.175 0.000 0.451 10 A N -3.053 119.754 122.820 -0.021 0.000 1.898 10 A HA -0.254 nan 4.320 nan 0.000 0.216 10 A C 1.839 179.428 177.584 0.009 0.000 1.181 10 A CA 2.747 54.784 52.037 0.000 0.000 0.620 10 A CB -0.628 18.381 19.000 0.016 0.000 0.819 10 A HN -0.091 8.047 8.150 -0.021 0.000 0.442 11 A N -1.268 121.562 122.820 0.017 0.000 1.933 11 A HA -0.313 nan 4.320 nan 0.000 0.218 11 A C 2.278 179.906 177.584 0.074 0.000 1.175 11 A CA 3.007 55.090 52.037 0.076 0.000 0.628 11 A CB -0.753 18.287 19.000 0.066 0.000 0.814 11 A HN -0.352 7.800 8.150 0.004 0.000 0.444 12 M N -1.645 117.909 119.600 -0.077 0.000 2.132 12 M HA -0.439 nan 4.480 nan 0.000 0.263 12 M C 1.984 178.222 176.300 -0.102 0.000 1.065 12 M CA 4.066 59.282 55.300 -0.139 0.000 1.122 12 M CB -0.055 32.429 32.600 -0.194 0.000 1.365 12 M HN 0.111 8.330 8.290 -0.118 0.000 0.411 13 K N -0.318 120.048 120.400 -0.057 0.000 2.026 13 K HA -0.351 nan 4.320 nan 0.000 0.208 13 K C 2.600 179.177 176.600 -0.040 0.000 1.048 13 K CA 3.475 59.738 56.287 -0.039 0.000 0.929 13 K CB -0.232 32.260 32.500 -0.014 0.000 0.713 13 K HN -0.009 8.213 8.250 -0.047 0.000 0.439 14 R N -1.256 119.224 120.500 -0.034 0.000 2.117 14 R HA -0.274 nan 4.340 nan 0.000 0.243 14 R C 1.940 178.141 176.300 -0.165 0.000 1.143 14 R CA 2.640 58.686 56.100 -0.090 0.000 0.968 14 R CB -0.016 30.226 30.300 -0.097 0.000 0.863 14 R HN -0.339 7.921 8.270 -0.017 0.000 0.444 15 H N -3.919 115.081 119.070 -0.116 0.000 2.538 15 H HA 0.150 nan 4.556 nan 0.000 0.286 15 H C -0.751 174.462 175.328 -0.191 0.000 1.035 15 H CA 0.044 56.004 56.048 -0.147 0.000 1.169 15 H CB -0.159 29.500 29.762 -0.172 0.000 1.417 15 H HN -0.561 7.660 8.280 0.090 0.114 0.567 16 G N -0.846 107.909 108.800 -0.075 0.000 2.141 16 G HA2 -0.364 nan 3.960 nan 0.000 0.242 16 G HA3 -0.364 nan 3.960 nan 0.000 0.242 16 G C -0.101 174.716 174.900 -0.139 0.000 0.982 16 G CA 0.809 45.858 45.100 -0.085 0.000 0.662 16 G HN -0.030 8.024 8.290 -0.062 0.198 0.527 17 L N -1.354 119.718 121.223 -0.252 0.000 2.375 17 L HA 0.088 nan 4.340 nan 0.000 0.215 17 L C -0.073 176.696 176.870 -0.169 0.000 1.108 17 L CA 0.841 55.419 54.840 -0.436 0.000 0.830 17 L CB 0.287 41.835 42.059 -0.852 0.000 0.959 17 L HN -0.109 7.989 8.230 -0.221 0.000 0.457 18 D N -1.438 118.948 120.400 -0.023 0.000 2.434 18 D HA -0.200 nan 4.640 nan 0.000 0.252 18 D C 0.327 176.715 176.300 0.147 0.000 1.185 18 D CA 1.623 55.684 54.000 0.102 0.000 0.886 18 D CB 0.011 40.855 40.800 0.073 0.000 1.148 18 D HN -0.308 8.033 8.370 -0.048 0.000 0.483 19 N N 1.920 120.754 118.700 0.225 0.000 2.708 19 N HA -0.545 nan 4.740 nan 0.000 0.251 19 N C -0.848 174.793 175.510 0.218 0.000 1.123 19 N CA 1.604 54.778 53.050 0.206 0.000 0.739 19 N CB -0.321 38.231 38.487 0.109 0.000 1.113 19 N HN 0.102 8.658 8.380 0.293 0.000 0.561 20 Y N 2.186 122.595 120.300 0.182 0.000 2.569 20 Y HA -0.255 nan 4.550 nan 0.000 0.332 20 Y C 0.152 176.237 175.900 0.309 0.000 1.120 20 Y CA 1.445 59.636 58.100 0.150 0.000 1.416 20 Y CB 0.337 38.795 38.460 -0.003 0.000 1.210 20 Y HN -0.129 8.238 8.280 0.395 0.150 0.528 21 R N 8.051 128.352 120.500 -0.333 0.000 3.405 21 R HA -0.511 nan 4.340 nan 0.000 0.258 21 R C -0.517 175.806 176.300 0.038 0.000 1.030 21 R CA 0.979 57.005 56.100 -0.124 0.000 0.691 21 R CB -1.864 28.440 30.300 0.007 0.000 1.093 21 R HN 0.728 8.556 8.270 -0.737 0.000 0.448 22 G N -6.193 102.607 108.800 -0.000 0.000 2.179 22 G HA2 -0.375 nan 3.960 nan 0.000 0.260 22 G HA3 -0.375 nan 3.960 nan 0.000 0.260 22 G C -0.543 174.262 174.900 -0.157 0.000 0.977 22 G CA 0.085 45.125 45.100 -0.099 0.000 0.641 22 G HN -0.097 8.176 8.290 0.004 0.019 0.533 23 Y N 2.088 122.455 120.300 0.110 0.000 2.454 23 Y HA 0.054 nan 4.550 nan 0.000 0.345 23 Y C -0.453 175.577 175.900 0.216 0.000 0.970 23 Y CA -2.116 56.040 58.100 0.093 0.000 1.204 23 Y CB -0.206 38.209 38.460 -0.074 0.000 1.122 23 Y HN -0.519 7.850 8.280 0.435 0.172 0.514 24 S N 3.293 119.141 115.700 0.246 0.000 2.560 24 S HA -0.152 nan 4.470 nan 0.000 0.276 24 S C -0.368 174.431 174.600 0.331 0.000 1.350 24 S CA 0.251 58.595 58.200 0.240 0.000 1.024 24 S CB 0.736 64.035 63.200 0.165 0.000 0.864 24 S HN 0.282 8.680 8.310 0.147 0.000 0.536 25 L N 1.402 122.794 121.223 0.281 0.000 2.452 25 L HA -0.154 nan 4.340 nan 0.000 0.267 25 L C 0.074 177.079 176.870 0.224 0.000 1.188 25 L CA 1.826 56.831 54.840 0.276 0.000 0.821 25 L CB 0.343 42.503 42.059 0.168 0.000 1.102 25 L HN -0.202 8.405 8.230 0.211 -0.250 0.470 26 G N 2.339 111.269 108.800 0.217 0.000 2.784 26 G HA2 -0.334 nan 3.960 nan 0.000 0.204 26 G HA3 -0.334 nan 3.960 nan 0.000 0.204 26 G C 0.815 175.821 174.900 0.175 0.000 1.300 26 G CA 0.743 45.994 45.100 0.252 0.000 0.863 26 G HN 0.179 8.590 8.290 0.201 0.000 0.541 27 N N 3.503 122.290 118.700 0.145 0.000 2.084 27 N HA -0.226 nan 4.740 nan 0.000 0.190 27 N C 1.764 177.143 175.510 -0.219 0.000 1.030 27 N CA 3.563 56.645 53.050 0.053 0.000 0.849 27 N CB 0.140 38.611 38.487 -0.027 0.000 1.012 27 N HN -0.498 7.944 8.380 0.183 0.048 0.423 28 W N -2.113 119.116 121.300 -0.119 0.000 2.388 28 W HA -0.254 nan 4.660 nan 0.000 0.294 28 W C 2.043 178.416 176.519 -0.244 0.000 1.212 28 W CA 4.553 61.741 57.345 -0.262 0.000 1.271 28 W CB -0.209 29.115 29.460 -0.228 0.000 1.126 28 W HN -0.655 7.471 8.180 -0.091 0.000 0.535 29 V N -0.462 119.461 119.914 0.015 0.000 2.379 29 V HA -0.433 nan 4.120 nan 0.000 0.245 29 V C 1.625 177.515 176.094 -0.341 0.000 1.044 29 V CA 4.397 66.670 62.300 -0.045 0.000 1.036 29 V CB -0.742 31.116 31.823 0.060 0.000 0.664 29 V HN -0.500 7.742 8.190 0.087 0.000 0.453 30 c N -0.168 118.044 118.600 -0.646 0.000 2.413 30 c HA -0.442 nan 4.570 nan 0.000 0.276 30 c C 1.551 175.290 174.090 -0.584 0.000 1.248 30 c CA 3.895 59.541 56.329 -1.137 0.000 1.742 30 c CB -2.424 39.632 42.510 -0.756 0.000 2.017 30 c HN 0.120 8.105 8.230 -0.408 0.000 0.481 31 A N -0.305 122.344 122.820 -0.285 0.000 1.865 31 A HA -0.409 nan 4.320 nan 0.000 0.217 31 A C 1.752 179.174 177.584 -0.270 0.000 1.191 31 A CA 3.335 55.232 52.037 -0.234 0.000 0.623 31 A CB -0.824 17.899 19.000 -0.462 0.000 0.826 31 A HN 0.209 8.219 8.150 -0.232 0.000 0.444 32 A N -2.065 120.606 122.820 -0.249 0.000 1.908 32 A HA -0.358 nan 4.320 nan 0.000 0.218 32 A C 1.949 179.308 177.584 -0.376 0.000 1.181 32 A CA 2.959 54.898 52.037 -0.163 0.000 0.627 32 A CB -0.785 18.228 19.000 0.021 0.000 0.818 32 A HN -0.089 7.927 8.150 -0.223 0.000 0.445 33 K N -0.144 119.799 120.400 -0.761 0.000 2.000 33 K HA -0.332 nan 4.320 nan 0.000 0.218 33 K C 2.545 178.603 176.600 -0.904 0.000 1.053 33 K CA 2.603 58.043 56.287 -1.411 0.000 0.946 33 K CB -0.239 31.207 32.500 -1.757 0.000 0.723 33 K HN -0.303 7.637 8.250 -0.517 0.000 0.446 34 F N -4.489 115.237 119.950 -0.373 0.000 2.558 34 F HA -0.063 nan 4.527 nan 0.000 0.298 34 F C 1.849 177.572 175.800 -0.128 0.000 1.119 34 F CA 1.736 59.612 58.000 -0.207 0.000 1.451 34 F CB -0.314 38.593 39.000 -0.155 0.000 1.091 34 F HN -0.352 7.468 8.300 -0.800 0.000 0.563 35 E N -2.078 118.122 120.200 0.001 0.000 2.076 35 E HA -0.059 nan 4.350 nan 0.000 0.190 35 E C 1.166 177.773 176.600 0.013 0.000 0.979 35 E CA 2.145 58.571 56.400 0.043 0.000 0.807 35 E CB 0.877 30.613 29.700 0.060 0.000 0.761 35 E HN -0.278 7.998 8.360 -0.098 0.026 0.454 36 S N -5.572 110.096 115.700 -0.052 0.000 2.744 36 S HA 0.077 nan 4.470 nan 0.000 0.265 36 S C 0.021 174.579 174.600 -0.070 0.000 1.065 36 S CA 0.150 58.333 58.200 -0.027 0.000 1.191 36 S CB 2.876 66.087 63.200 0.019 0.000 1.150 36 S HN -0.234 8.002 8.310 -0.123 0.000 0.646 37 N N 2.720 121.284 118.700 -0.227 0.000 2.754 37 N HA -0.334 nan 4.740 nan 0.000 0.248 37 N C -0.825 174.560 175.510 -0.209 0.000 1.093 37 N CA 1.416 54.256 53.050 -0.349 0.000 0.699 37 N CB -1.035 37.371 38.487 -0.135 0.000 1.016 37 N HN -0.134 7.995 8.380 -0.282 0.082 0.552 38 F N -8.952 110.980 119.950 -0.031 0.000 3.034 38 F HA -0.447 nan 4.527 nan 0.000 0.286 38 F C -1.814 174.053 175.800 0.112 0.000 0.804 38 F CA 0.880 58.890 58.000 0.016 0.000 1.161 38 F CB -2.782 36.249 39.000 0.051 0.000 1.317 38 F HN -0.446 7.652 8.300 -0.304 0.020 0.453 39 N N -0.273 118.555 118.700 0.215 0.000 2.444 39 N HA 0.346 nan 4.740 nan 0.000 0.262 39 N C 1.191 176.796 175.510 0.159 0.000 0.974 39 N CA -1.268 51.890 53.050 0.180 0.000 0.933 39 N CB 1.653 40.207 38.487 0.112 0.000 1.137 39 N HN -0.803 7.502 8.380 0.128 0.153 0.498 40 T N 3.312 117.983 114.554 0.196 0.000 2.977 40 T HA -0.184 nan 4.350 nan 0.000 0.271 40 T C 1.189 175.965 174.700 0.126 0.000 1.105 40 T CA 2.448 64.649 62.100 0.169 0.000 1.116 40 T CB -0.244 68.739 68.868 0.192 0.000 0.878 40 T HN 0.517 8.900 8.240 0.238 0.000 0.509 41 Q N -0.437 119.426 119.800 0.106 0.000 2.280 41 Q HA 0.047 nan 4.340 nan 0.000 0.201 41 Q C -0.395 175.651 176.000 0.078 0.000 0.890 41 Q CA -0.871 54.988 55.803 0.092 0.000 0.947 41 Q CB 0.274 29.055 28.738 0.072 0.000 1.081 41 Q HN -0.241 8.409 8.270 0.105 -0.317 0.502 42 A N 1.423 124.285 122.820 0.070 0.000 2.477 42 A HA 0.048 nan 4.320 nan 0.000 0.246 42 A C -1.611 175.976 177.584 0.005 0.000 1.078 42 A CA 1.104 53.163 52.037 0.037 0.000 0.770 42 A CB 1.110 20.129 19.000 0.033 0.000 1.011 42 A HN -0.666 7.479 8.150 0.083 0.055 0.494 43 T N -1.711 112.815 114.554 -0.045 0.000 2.876 43 T HA 0.523 nan 4.350 nan 0.000 0.289 43 T C -1.337 173.278 174.700 -0.141 0.000 1.014 43 T CA -2.128 59.871 62.100 -0.167 0.000 0.986 43 T CB 2.053 70.793 68.868 -0.213 0.000 1.021 43 T HN -0.045 8.179 8.240 -0.026 0.000 0.458 44 N N 2.816 121.408 118.700 -0.181 0.000 2.371 44 N HA 0.284 nan 4.740 nan 0.000 0.291 44 N C -1.743 173.697 175.510 -0.117 0.000 1.053 44 N CA 0.080 53.067 53.050 -0.105 0.000 0.870 44 N CB 4.580 43.038 38.487 -0.048 0.000 1.503 44 N HN 0.412 8.526 8.380 -0.267 0.106 0.485 45 R N 3.105 123.556 120.500 -0.082 0.000 2.308 45 R HA 0.276 nan 4.340 nan 0.000 0.305 45 R C -0.664 175.614 176.300 -0.037 0.000 1.053 45 R CA -0.611 55.450 56.100 -0.065 0.000 0.957 45 R CB 0.623 30.896 30.300 -0.046 0.000 1.022 45 R HN 0.311 8.541 8.270 -0.066 0.000 0.461 46 N N 5.286 123.967 118.700 -0.032 0.000 2.476 46 N HA 0.239 nan 4.740 nan 0.000 0.275 46 N C 0.382 175.881 175.510 -0.017 0.000 1.190 46 N CA 0.133 53.173 53.050 -0.015 0.000 0.977 46 N CB 0.929 39.410 38.487 -0.010 0.000 1.200 46 N HN 0.294 8.649 8.380 -0.041 0.000 0.515 47 T N -0.393 114.157 114.554 -0.008 0.000 2.951 47 T HA -0.190 nan 4.350 nan 0.000 0.268 47 T C 0.174 174.864 174.700 -0.018 0.000 1.073 47 T CA 2.231 64.325 62.100 -0.010 0.000 1.134 47 T CB -0.368 68.499 68.868 -0.001 0.000 0.884 47 T HN 0.333 8.573 8.240 0.000 0.000 0.479 48 D N -0.402 119.983 120.400 -0.025 0.000 2.378 48 D HA -0.054 nan 4.640 nan 0.000 0.227 48 D C 1.101 177.368 176.300 -0.056 0.000 1.012 48 D CA -0.243 53.732 54.000 -0.042 0.000 0.905 48 D CB -1.179 39.585 40.800 -0.060 0.000 0.895 48 D HN -0.320 8.038 8.370 -0.019 0.000 0.532 49 G N -0.670 108.103 108.800 -0.046 0.000 2.258 49 G HA2 -0.402 nan 3.960 nan 0.000 0.233 49 G HA3 -0.402 nan 3.960 nan 0.000 0.233 49 G C -0.201 174.669 174.900 -0.051 0.000 1.006 49 G CA -0.085 44.988 45.100 -0.045 0.000 0.620 49 G HN -0.257 7.929 8.290 -0.036 0.082 0.511 50 S N 2.301 117.955 115.700 -0.077 0.000 2.617 50 S HA 0.243 nan 4.470 nan 0.000 0.259 50 S C -0.890 173.691 174.600 -0.031 0.000 1.301 50 S CA -0.037 58.123 58.200 -0.067 0.000 0.984 50 S CB 1.404 64.517 63.200 -0.144 0.000 0.954 50 S HN -0.426 8.018 8.310 -0.098 -0.193 0.572 51 T N 1.140 115.700 114.554 0.009 0.000 2.893 51 T HA 0.483 nan 4.350 nan 0.000 0.293 51 T C -1.812 172.810 174.700 -0.130 0.000 1.027 51 T CA 0.064 62.099 62.100 -0.108 0.000 0.988 51 T CB 3.011 71.755 68.868 -0.207 0.000 1.043 51 T HN 0.093 8.381 8.240 0.082 0.000 0.461 52 D N 3.853 124.121 120.400 -0.219 0.000 2.177 52 D HA 0.654 nan 4.640 nan 0.000 0.247 52 D C -1.078 175.036 176.300 -0.310 0.000 1.063 52 D CA -1.414 52.524 54.000 -0.103 0.000 0.867 52 D CB 2.289 43.095 40.800 0.009 0.000 1.168 52 D HN 0.752 8.902 8.370 -0.197 0.102 0.445 53 Y N 0.862 121.220 120.300 0.096 0.000 2.350 53 Y HA 0.389 nan 4.550 nan 0.000 0.338 53 Y C -0.182 175.770 175.900 0.087 0.000 0.961 53 Y CA -0.880 57.269 58.100 0.083 0.000 1.100 53 Y CB 2.895 41.401 38.460 0.077 0.000 1.179 53 Y HN 0.354 8.747 8.280 0.289 0.061 0.454 54 G N 4.473 113.393 108.800 0.201 0.000 2.725 54 G HA2 -0.443 nan 3.960 nan 0.000 0.220 54 G HA3 -0.443 nan 3.960 nan 0.000 0.220 54 G C 0.064 175.035 174.900 0.118 0.000 1.357 54 G CA -0.081 45.113 45.100 0.156 0.000 0.866 54 G HN 0.605 8.985 8.290 0.151 0.000 0.548 55 I N 1.562 122.190 120.570 0.097 0.000 2.236 55 I HA -0.327 nan 4.170 nan 0.000 0.249 55 I C 0.559 176.704 176.117 0.045 0.000 1.102 55 I CA 2.780 64.118 61.300 0.062 0.000 1.365 55 I CB 0.479 38.488 38.000 0.016 0.000 1.051 55 I HN 0.456 8.726 8.210 0.100 0.000 0.420 56 L N -3.472 117.804 121.223 0.087 0.000 2.769 56 L HA 0.109 nan 4.340 nan 0.000 0.240 56 L C -1.142 175.922 176.870 0.323 0.000 1.163 56 L CA -1.206 53.726 54.840 0.153 0.000 0.962 56 L CB -0.146 42.014 42.059 0.167 0.000 1.258 56 L HN -0.213 8.058 8.230 0.102 0.020 0.513 57 Q N -3.974 115.960 119.800 0.222 0.000 2.452 57 Q HA -0.477 nan 4.340 nan 0.000 0.318 57 Q C -0.686 175.455 176.000 0.234 0.000 1.386 57 Q CA 1.183 57.110 55.803 0.206 0.000 0.872 57 Q CB -2.900 25.947 28.738 0.180 0.000 1.151 57 Q HN -0.235 7.949 8.270 0.167 0.186 0.417 58 I N -0.552 120.169 120.570 0.251 0.000 2.471 58 I HA -0.130 nan 4.170 nan 0.000 0.286 58 I C -0.465 175.858 176.117 0.345 0.000 1.079 58 I CA 0.272 61.711 61.300 0.231 0.000 1.398 58 I CB 0.643 38.753 38.000 0.185 0.000 1.403 58 I HN -0.423 7.940 8.210 0.254 0.000 0.530 59 N N 7.414 126.359 118.700 0.409 0.000 2.488 59 N HA 0.065 nan 4.740 nan 0.000 0.274 59 N C 0.801 176.534 175.510 0.372 0.000 1.111 59 N CA 0.343 53.641 53.050 0.413 0.000 0.974 59 N CB 1.343 40.130 38.487 0.501 0.000 1.089 59 N HN 0.252 8.872 8.380 0.399 0.000 0.465 60 S N 6.461 122.306 115.700 0.243 0.000 2.515 60 S HA -0.174 nan 4.470 nan 0.000 0.231 60 S C 1.696 176.240 174.600 -0.094 0.000 0.987 60 S CA 2.786 61.058 58.200 0.121 0.000 0.936 60 S CB 0.257 63.567 63.200 0.184 0.000 0.766 60 S HN 0.627 9.102 8.310 0.276 0.000 0.528 61 R N 2.702 123.001 120.500 -0.335 0.000 2.092 61 R HA -0.201 nan 4.340 nan 0.000 0.231 61 R C 1.043 176.874 176.300 -0.781 0.000 1.119 61 R CA 3.222 58.898 56.100 -0.707 0.000 0.970 61 R CB -0.282 29.262 30.300 -1.259 0.000 0.864 61 R HN -0.133 8.173 8.270 -0.305 -0.219 0.440 62 W N -5.272 115.860 121.300 -0.279 0.000 2.866 62 W HA 0.216 nan 4.660 nan 0.000 0.258 62 W C 2.253 178.333 176.519 -0.731 0.000 1.183 62 W CA 1.883 58.826 57.345 -0.669 0.000 1.451 62 W CB 1.170 29.911 29.460 -1.199 0.000 0.959 62 W HN -0.764 7.361 8.180 -0.341 -0.150 0.622 63 W N -3.480 117.947 121.300 0.211 0.000 2.842 63 W HA 0.076 nan 4.660 nan 0.000 0.267 63 W C -0.838 175.718 176.519 0.060 0.000 1.219 63 W CA 1.418 58.841 57.345 0.130 0.000 1.458 63 W CB 2.289 31.827 29.460 0.129 0.000 1.006 63 W HN 0.019 8.298 8.180 0.164 0.000 0.603 64 c N -5.841 112.875 118.600 0.194 0.000 3.080 64 c HA 0.610 nan 4.570 nan 0.000 0.307 64 c C -1.770 172.313 174.090 -0.012 0.000 1.311 64 c CA -3.208 53.162 56.329 0.070 0.000 1.533 64 c CB 3.170 45.695 42.510 0.026 0.000 1.970 64 c HN -0.758 7.587 8.230 0.192 0.000 0.467 65 N N 1.528 120.201 118.700 -0.045 0.000 2.426 65 N HA 0.118 nan 4.740 nan 0.000 0.257 65 N C -0.154 175.296 175.510 -0.100 0.000 1.002 65 N CA -0.186 52.827 53.050 -0.061 0.000 0.942 65 N CB 1.797 40.258 38.487 -0.044 0.000 1.112 65 N HN 0.261 8.685 8.380 -0.036 -0.065 0.499 66 D N 4.807 125.157 120.400 -0.084 0.000 2.431 66 D HA 0.083 nan 4.640 nan 0.000 0.213 66 D C 0.725 177.008 176.300 -0.028 0.000 1.130 66 D CA -0.631 53.320 54.000 -0.082 0.000 0.834 66 D CB 0.048 40.827 40.800 -0.036 0.000 0.985 66 D HN 0.336 8.673 8.370 -0.055 0.000 0.504 67 G N -0.445 108.337 108.800 -0.029 0.000 2.228 67 G HA2 -0.416 nan 3.960 nan 0.000 0.270 67 G HA3 -0.416 nan 3.960 nan 0.000 0.270 67 G C 0.373 175.267 174.900 -0.011 0.000 0.976 67 G CA 1.349 46.438 45.100 -0.019 0.000 0.636 67 G HN 0.534 8.741 8.290 -0.039 0.059 0.542 68 R N -2.403 118.097 120.500 -0.000 0.000 2.662 68 R HA 0.235 nan 4.340 nan 0.000 0.396 68 R C -0.935 175.358 176.300 -0.011 0.000 1.096 68 R CA -0.756 55.344 56.100 -0.000 0.000 1.081 68 R CB 0.934 31.244 30.300 0.016 0.000 1.382 68 R HN -0.577 7.787 8.270 0.011 -0.087 0.580 69 T N 3.628 118.165 114.554 -0.028 0.000 3.060 69 T HA 0.516 nan 4.350 nan 0.000 0.367 69 T C -2.267 172.388 174.700 -0.075 0.000 1.229 69 T CA -1.947 60.119 62.100 -0.057 0.000 1.104 69 T CB 0.458 69.282 68.868 -0.073 0.000 1.083 69 T HN -0.249 7.974 8.240 -0.028 0.000 0.524 70 P HA -0.095 nan 4.420 nan 0.000 0.268 70 P C 0.729 177.979 177.300 -0.084 0.000 1.205 70 P CA 0.384 63.446 63.100 -0.064 0.000 0.771 70 P CB 0.429 32.099 31.700 -0.049 0.000 0.858 71 G N 2.256 111.010 108.800 -0.076 0.000 2.245 71 G HA2 -0.297 nan 3.960 nan 0.000 0.264 71 G HA3 -0.297 nan 3.960 nan 0.000 0.264 71 G C -0.183 174.643 174.900 -0.123 0.000 0.985 71 G CA 0.086 45.133 45.100 -0.088 0.000 0.625 71 G HN 0.270 8.523 8.290 -0.062 0.000 0.536 72 S N 0.666 116.278 115.700 -0.147 0.000 2.558 72 S HA -0.242 nan 4.470 nan 0.000 0.291 72 S C 0.765 175.284 174.600 -0.134 0.000 1.306 72 S CA 0.915 59.006 58.200 -0.182 0.000 1.056 72 S CB 0.705 63.812 63.200 -0.156 0.000 0.836 72 S HN -0.631 7.504 8.310 -0.132 0.096 0.504 73 R N 6.429 126.837 120.500 -0.152 0.000 2.300 73 R HA 0.053 nan 4.340 nan 0.000 0.199 73 R C 0.327 176.576 176.300 -0.086 0.000 0.920 73 R CA -0.492 55.544 56.100 -0.107 0.000 1.046 73 R CB 0.232 30.468 30.300 -0.108 0.000 0.984 73 R HN 0.396 8.537 8.270 -0.216 0.000 0.493 74 N N -0.023 118.633 118.700 -0.072 0.000 2.698 74 N HA -0.239 nan 4.740 nan 0.000 0.258 74 N C 0.463 175.981 175.510 0.014 0.000 0.978 74 N CA 0.570 53.610 53.050 -0.016 0.000 0.777 74 N CB -0.995 37.483 38.487 -0.014 0.000 0.907 74 N HN -0.522 7.803 8.380 -0.092 0.000 0.543 75 L N -2.482 118.740 121.223 -0.002 0.000 2.201 75 L HA -0.318 nan 4.340 nan 0.000 0.212 75 L C 0.660 177.645 176.870 0.191 0.000 1.105 75 L CA 2.757 57.632 54.840 0.059 0.000 0.775 75 L CB -0.211 41.810 42.059 -0.063 0.000 0.913 75 L HN 0.318 8.493 8.230 -0.091 0.000 0.440 76 c N -4.207 114.553 118.600 0.266 0.000 2.576 76 c HA -0.105 nan 4.570 nan 0.000 0.267 76 c C 0.169 174.323 174.090 0.107 0.000 1.364 76 c CA -0.583 55.866 56.329 0.201 0.000 1.723 76 c CB -2.009 40.629 42.510 0.213 0.000 1.778 76 c HN -0.088 8.222 8.230 0.317 0.110 0.572 77 N N -0.368 118.380 118.700 0.079 0.000 2.688 77 N HA -0.435 nan 4.740 nan 0.000 0.258 77 N C -1.813 173.714 175.510 0.028 0.000 1.016 77 N CA 1.234 54.309 53.050 0.042 0.000 0.747 77 N CB -0.615 37.893 38.487 0.035 0.000 0.895 77 N HN -0.258 7.981 8.380 0.086 0.192 0.543 78 I N -1.619 118.965 120.570 0.025 0.000 2.775 78 I HA 0.474 nan 4.170 nan 0.000 0.295 78 I C -2.764 173.340 176.117 -0.022 0.000 1.287 78 I CA -3.059 58.245 61.300 0.006 0.000 1.029 78 I CB 4.289 42.300 38.000 0.019 0.000 1.282 78 I HN -0.189 8.340 8.210 0.033 -0.300 0.426 79 P HA 0.173 nan 4.420 nan 0.000 0.271 79 P C 0.704 177.922 177.300 -0.137 0.000 1.216 79 P CA -0.266 62.786 63.100 -0.081 0.000 0.771 79 P CB 0.032 31.693 31.700 -0.066 0.000 0.864 80 c N 3.752 122.199 118.600 -0.255 0.000 2.403 80 c HA -0.378 nan 4.570 nan 0.000 0.282 80 c C 2.290 176.129 174.090 -0.418 0.000 1.297 80 c CA 3.406 59.437 56.329 -0.497 0.000 1.785 80 c CB -1.411 40.396 42.510 -1.172 0.000 1.963 80 c HN 0.640 8.603 8.230 -0.231 0.128 0.507 81 S N 0.526 116.073 115.700 -0.255 0.000 2.447 81 S HA -0.279 nan 4.470 nan 0.000 0.233 81 S C 1.515 176.093 174.600 -0.037 0.000 1.006 81 S CA 3.073 61.216 58.200 -0.094 0.000 0.957 81 S CB -0.656 62.517 63.200 -0.046 0.000 0.773 81 S HN 0.019 8.159 8.310 -0.228 0.033 0.507 82 A N 2.317 125.109 122.820 -0.046 0.000 2.019 82 A HA -0.139 nan 4.320 nan 0.000 0.219 82 A C 1.756 179.344 177.584 0.006 0.000 1.164 82 A CA 2.525 54.553 52.037 -0.014 0.000 0.644 82 A CB -0.716 18.274 19.000 -0.017 0.000 0.805 82 A HN -0.028 7.943 8.150 -0.075 0.134 0.449 83 L N -3.061 118.166 121.223 0.007 0.000 2.456 83 L HA -0.167 nan 4.340 nan 0.000 0.224 83 L C 0.724 177.651 176.870 0.094 0.000 1.148 83 L CA 1.334 56.207 54.840 0.055 0.000 0.825 83 L CB -0.645 41.467 42.059 0.089 0.000 0.937 83 L HN -0.451 7.632 8.230 -0.032 0.128 0.450 84 L N -4.659 116.621 121.223 0.094 0.000 2.607 84 L HA 0.013 nan 4.340 nan 0.000 0.228 84 L C 0.063 176.984 176.870 0.085 0.000 1.123 84 L CA -0.804 54.103 54.840 0.112 0.000 0.890 84 L CB -0.521 41.616 42.059 0.130 0.000 1.103 84 L HN -0.679 7.423 8.230 0.065 0.167 0.468 85 S N 0.185 115.924 115.700 0.065 0.000 2.573 85 S HA -0.155 nan 4.470 nan 0.000 0.277 85 S C 0.358 175.003 174.600 0.076 0.000 1.346 85 S CA -0.315 57.918 58.200 0.055 0.000 1.034 85 S CB 0.767 63.991 63.200 0.039 0.000 0.879 85 S HN -0.801 7.480 8.310 0.056 0.062 0.528 86 S N 1.484 117.218 115.700 0.057 0.000 2.515 86 S HA -0.090 nan 4.470 nan 0.000 0.231 86 S C 0.087 174.750 174.600 0.105 0.000 0.987 86 S CA 0.718 58.952 58.200 0.058 0.000 0.936 86 S CB 0.068 63.254 63.200 -0.024 0.000 0.766 86 S HN 0.205 8.537 8.310 0.036 0.000 0.528 87 D N 2.013 122.462 120.400 0.082 0.000 2.316 87 D HA 0.076 nan 4.640 nan 0.000 0.245 87 D C 0.136 176.462 176.300 0.043 0.000 1.171 87 D CA -0.818 53.233 54.000 0.085 0.000 0.856 87 D CB 0.848 41.683 40.800 0.057 0.000 1.090 87 D HN -0.616 7.758 8.370 0.056 0.030 0.476 88 I N -0.104 120.466 120.570 -0.000 0.000 3.444 88 I HA 0.057 nan 4.170 nan 0.000 0.287 88 I C 0.821 176.775 176.117 -0.273 0.000 1.302 88 I CA 0.482 61.699 61.300 -0.137 0.000 1.368 88 I CB -0.386 37.470 38.000 -0.241 0.000 1.048 88 I HN 0.201 8.452 8.210 0.069 0.000 0.487 89 T N 3.888 118.283 114.554 -0.265 0.000 2.624 89 T HA -0.462 nan 4.350 nan 0.000 0.268 89 T C 1.267 175.886 174.700 -0.134 0.000 1.041 89 T CA 5.308 67.273 62.100 -0.223 0.000 1.159 89 T CB -0.891 67.978 68.868 0.001 0.000 0.863 89 T HN -0.402 7.928 8.240 -0.152 -0.182 0.434 90 A N -0.289 122.488 122.820 -0.072 0.000 1.902 90 A HA -0.307 nan 4.320 nan 0.000 0.217 90 A C 1.931 179.481 177.584 -0.057 0.000 1.181 90 A CA 3.216 55.226 52.037 -0.045 0.000 0.623 90 A CB -0.950 18.041 19.000 -0.016 0.000 0.818 90 A HN 0.413 8.532 8.150 -0.052 0.000 0.443 91 S N -1.234 114.426 115.700 -0.067 0.000 2.382 91 S HA -0.341 nan 4.470 nan 0.000 0.228 91 S C 2.079 176.612 174.600 -0.111 0.000 1.027 91 S CA 3.960 62.128 58.200 -0.054 0.000 0.991 91 S CB -0.051 63.123 63.200 -0.043 0.000 0.823 91 S HN -0.181 8.088 8.310 -0.069 0.000 0.469 92 V N 2.385 122.175 119.914 -0.207 0.000 2.379 92 V HA -0.425 nan 4.120 nan 0.000 0.245 92 V C 1.558 177.492 176.094 -0.268 0.000 1.044 92 V CA 4.582 66.704 62.300 -0.297 0.000 1.036 92 V CB -0.605 30.982 31.823 -0.393 0.000 0.664 92 V HN 0.255 8.228 8.190 -0.227 0.080 0.453 93 N N -1.032 117.556 118.700 -0.186 0.000 2.244 93 N HA -0.204 nan 4.740 nan 0.000 0.183 93 N C 2.090 177.536 175.510 -0.106 0.000 1.016 93 N CA 2.801 55.765 53.050 -0.144 0.000 0.866 93 N CB -0.504 37.935 38.487 -0.080 0.000 0.980 93 N HN 0.199 8.478 8.380 -0.169 0.000 0.430 94 c N 0.305 118.861 118.600 -0.074 0.000 2.446 94 c HA -0.165 nan 4.570 nan 0.000 0.277 94 c C 1.290 175.305 174.090 -0.125 0.000 1.275 94 c CA 2.732 59.028 56.329 -0.055 0.000 1.727 94 c CB -2.009 40.498 42.510 -0.006 0.000 2.010 94 c HN -0.033 8.155 8.230 -0.069 0.000 0.486 95 A N 0.291 123.067 122.820 -0.072 0.000 1.933 95 A HA -0.399 nan 4.320 nan 0.000 0.218 95 A C 1.639 179.246 177.584 0.040 0.000 1.175 95 A CA 3.486 55.575 52.037 0.087 0.000 0.628 95 A CB -0.872 18.202 19.000 0.123 0.000 0.814 95 A HN 0.172 8.276 8.150 -0.076 0.000 0.444 96 K N -2.469 117.819 120.400 -0.186 0.000 2.103 96 K HA -0.392 nan 4.320 nan 0.000 0.207 96 K C 2.253 178.871 176.600 0.030 0.000 1.048 96 K CA 3.797 59.947 56.287 -0.227 0.000 0.930 96 K CB -0.308 31.896 32.500 -0.494 0.000 0.716 96 K HN 0.015 8.104 8.250 -0.269 0.000 0.444 97 K N -1.554 118.825 120.400 -0.035 0.000 2.062 97 K HA -0.247 nan 4.320 nan 0.000 0.205 97 K C 1.988 178.519 176.600 -0.116 0.000 1.051 97 K CA 2.760 59.049 56.287 0.003 0.000 0.941 97 K CB -0.072 32.462 32.500 0.055 0.000 0.719 97 K HN -0.819 7.285 8.250 -0.085 0.095 0.440 98 I N -2.133 118.179 120.570 -0.431 0.000 2.142 98 I HA -0.368 nan 4.170 nan 0.000 0.240 98 I C 2.316 178.282 176.117 -0.253 0.000 1.078 98 I CA 3.455 64.320 61.300 -0.725 0.000 1.343 98 I CB 0.374 37.688 38.000 -1.143 0.000 1.046 98 I HN -0.335 7.624 8.210 -0.418 0.000 0.405 99 V N -3.287 116.649 119.914 0.037 0.000 2.568 99 V HA -0.440 nan 4.120 nan 0.000 0.253 99 V C 1.686 177.848 176.094 0.113 0.000 1.072 99 V CA 3.315 65.698 62.300 0.138 0.000 1.084 99 V CB -1.546 30.467 31.823 0.317 0.000 0.676 99 V HN 0.356 8.640 8.190 0.158 0.000 0.469 100 S N -0.849 114.930 115.700 0.132 0.000 2.561 100 S HA -0.121 nan 4.470 nan 0.000 0.225 100 S C 0.852 175.496 174.600 0.075 0.000 0.977 100 S CA 2.656 60.922 58.200 0.110 0.000 0.926 100 S CB -0.244 63.038 63.200 0.137 0.000 0.769 100 S HN -0.432 7.944 8.310 0.147 0.023 0.533 101 D N 0.033 120.467 120.400 0.058 0.000 2.390 101 D HA -0.032 nan 4.640 nan 0.000 0.235 101 D C 0.664 176.985 176.300 0.034 0.000 1.040 101 D CA 0.087 54.129 54.000 0.071 0.000 0.923 101 D CB -0.080 40.786 40.800 0.110 0.000 0.886 101 D HN -0.461 7.743 8.370 0.027 0.182 0.532 102 G N -1.860 106.958 108.800 0.030 0.000 2.397 102 G HA2 -0.347 nan 3.960 nan 0.000 0.211 102 G HA3 -0.347 nan 3.960 nan 0.000 0.211 102 G C 0.382 175.294 174.900 0.020 0.000 1.077 102 G CA 0.427 45.540 45.100 0.022 0.000 0.649 102 G HN 0.170 8.399 8.290 0.039 0.085 0.511 103 N N 3.054 121.755 118.700 0.001 0.000 2.268 103 N HA 0.149 nan 4.740 nan 0.000 0.204 103 N C 0.113 175.632 175.510 0.016 0.000 1.124 103 N CA -0.474 52.581 53.050 0.009 0.000 0.838 103 N CB 0.402 38.879 38.487 -0.017 0.000 0.994 103 N HN 0.020 8.331 8.380 -0.015 0.060 0.489 104 G N -0.364 108.446 108.800 0.016 0.000 2.596 104 G HA2 -0.517 nan 3.960 nan 0.000 0.295 104 G HA3 -0.517 nan 3.960 nan 0.000 0.295 104 G C 0.432 175.203 174.900 -0.215 0.000 1.240 104 G CA 0.737 45.828 45.100 -0.015 0.000 0.985 104 G HN -0.526 7.778 8.290 0.023 0.000 0.555 105 M N 3.271 122.506 119.600 -0.607 0.000 2.618 105 M HA -0.205 nan 4.480 nan 0.000 0.240 105 M C 1.860 178.050 176.300 -0.184 0.000 1.123 105 M CA 1.466 56.302 55.300 -0.774 0.000 1.060 105 M CB -0.261 30.961 32.600 -2.297 0.000 1.535 105 M HN -0.283 7.625 8.290 -0.637 0.000 0.507 106 N N 1.595 120.318 118.700 0.038 0.000 2.443 106 N HA -0.274 nan 4.740 nan 0.000 0.184 106 N C 0.768 176.338 175.510 0.099 0.000 1.037 106 N CA 3.465 56.659 53.050 0.240 0.000 0.896 106 N CB -0.485 38.118 38.487 0.192 0.000 0.959 106 N HN -0.338 7.963 8.380 -0.033 0.059 0.442 107 A N -0.449 122.333 122.820 -0.063 0.000 2.070 107 A HA -0.162 nan 4.320 nan 0.000 0.220 107 A C -0.079 177.343 177.584 -0.271 0.000 1.159 107 A CA 1.398 53.268 52.037 -0.278 0.000 0.656 107 A CB -0.062 18.573 19.000 -0.608 0.000 0.800 107 A HN -0.634 7.435 8.150 -0.090 0.028 0.453 108 W N -1.552 119.730 121.300 -0.030 0.000 2.291 108 W HA 0.100 nan 4.660 nan 0.000 0.312 108 W C 0.212 176.797 176.519 0.110 0.000 1.061 108 W CA 0.028 57.389 57.345 0.027 0.000 1.296 108 W CB 0.396 29.847 29.460 -0.014 0.000 1.223 108 W HN -0.363 7.867 8.180 0.345 0.156 0.421 109 V N 6.713 126.775 119.914 0.247 0.000 2.343 109 V HA -0.497 nan 4.120 nan 0.000 0.247 109 V C 1.235 177.419 176.094 0.150 0.000 1.051 109 V CA 4.429 66.830 62.300 0.169 0.000 1.036 109 V CB -0.516 31.372 31.823 0.109 0.000 0.654 109 V HN 0.784 9.092 8.190 0.197 0.000 0.451 110 A N -0.952 121.969 122.820 0.168 0.000 1.969 110 A HA -0.220 nan 4.320 nan 0.000 0.218 110 A C 1.330 178.984 177.584 0.117 0.000 1.169 110 A CA 2.957 55.059 52.037 0.108 0.000 0.635 110 A CB -0.684 18.401 19.000 0.141 0.000 0.810 110 A HN -0.531 7.890 8.150 0.204 -0.148 0.445 111 W N -0.663 120.661 121.300 0.040 0.000 2.333 111 W HA -0.470 nan 4.660 nan 0.000 0.316 111 W C 1.256 177.776 176.519 0.001 0.000 1.215 111 W CA 4.370 61.703 57.345 -0.019 0.000 1.278 111 W CB 0.120 29.520 29.460 -0.100 0.000 1.154 111 W HN -0.435 7.962 8.180 0.361 0.000 0.486 112 R N -3.792 116.755 120.500 0.078 0.000 2.148 112 R HA -0.301 nan 4.340 nan 0.000 0.223 112 R C 1.699 177.868 176.300 -0.219 0.000 1.088 112 R CA 2.487 58.465 56.100 -0.203 0.000 0.985 112 R CB -0.719 29.635 30.300 0.090 0.000 0.880 112 R HN -0.399 8.092 8.270 0.368 0.000 0.451 113 N N -1.980 116.644 118.700 -0.128 0.000 2.416 113 N HA -0.070 nan 4.740 nan 0.000 0.177 113 N C 1.103 176.491 175.510 -0.204 0.000 1.036 113 N CA 1.829 54.793 53.050 -0.142 0.000 0.901 113 N CB 0.654 39.083 38.487 -0.097 0.000 0.976 113 N HN 0.056 8.406 8.380 -0.050 0.000 0.444 114 R N -4.189 116.162 120.500 -0.249 0.000 2.513 114 R HA 0.295 nan 4.340 nan 0.000 0.245 114 R C -0.019 176.167 176.300 -0.191 0.000 0.908 114 R CA 1.054 56.975 56.100 -0.298 0.000 1.023 114 R CB 1.780 31.727 30.300 -0.588 0.000 1.338 114 R HN -0.089 8.047 8.270 -0.222 0.000 0.575 115 c N -1.774 116.654 118.600 -0.286 0.000 2.478 115 c HA 0.261 nan 4.570 nan 0.000 0.397 115 c C -0.189 173.588 174.090 -0.522 0.000 1.360 115 c CA 0.170 56.317 56.329 -0.303 0.000 2.191 115 c CB 1.606 43.901 42.510 -0.357 0.000 2.654 115 c HN -0.203 7.699 8.230 -0.390 0.093 0.548 116 K N 2.018 121.804 120.400 -1.023 0.000 2.491 116 K HA -0.310 nan 4.320 nan 0.000 0.279 116 K C 0.725 177.103 176.600 -0.370 0.000 1.026 116 K CA 2.086 57.800 56.287 -0.956 0.000 1.070 116 K CB 0.022 31.885 32.500 -1.062 0.000 0.887 116 K HN 0.278 7.874 8.250 -1.090 0.000 0.481 117 G N 4.031 112.720 108.800 -0.185 0.000 2.179 117 G HA2 -0.461 nan 3.960 nan 0.000 0.257 117 G HA3 -0.461 nan 3.960 nan 0.000 0.257 117 G C -0.460 174.410 174.900 -0.050 0.000 1.010 117 G CA 0.216 45.269 45.100 -0.079 0.000 0.736 117 G HN 0.524 8.730 8.290 -0.140 0.000 0.513 118 T N -2.979 111.555 114.554 -0.034 0.000 2.937 118 T HA 0.189 nan 4.350 nan 0.000 0.283 118 T C -1.145 173.593 174.700 0.064 0.000 1.012 118 T CA -1.971 60.140 62.100 0.018 0.000 0.997 118 T CB 2.739 71.638 68.868 0.051 0.000 1.136 118 T HN -0.357 7.801 8.240 -0.058 0.047 0.551 119 D N 1.060 121.500 120.400 0.067 0.000 2.498 119 D HA 0.068 nan 4.640 nan 0.000 0.229 119 D C 1.081 177.465 176.300 0.139 0.000 1.188 119 D CA -0.863 53.181 54.000 0.073 0.000 1.028 119 D CB -1.139 39.676 40.800 0.026 0.000 1.087 119 D HN 0.149 8.548 8.370 0.049 0.000 0.510 120 V N 1.125 121.168 119.914 0.216 0.000 3.078 120 V HA -0.177 nan 4.120 nan 0.000 0.265 120 V C 1.309 177.608 176.094 0.342 0.000 1.122 120 V CA 1.913 64.449 62.300 0.392 0.000 1.141 120 V CB -0.707 31.304 31.823 0.314 0.000 0.735 120 V HN -0.095 8.156 8.190 0.170 0.042 0.498 121 Q N 1.253 121.164 119.800 0.185 0.000 2.226 121 Q HA -0.336 nan 4.340 nan 0.000 0.204 121 Q C 1.883 177.935 176.000 0.086 0.000 0.975 121 Q CA 2.936 58.817 55.803 0.130 0.000 0.866 121 Q CB -0.468 28.318 28.738 0.081 0.000 0.915 121 Q HN -0.144 8.274 8.270 0.152 -0.057 0.440 122 A N -0.872 121.955 122.820 0.011 0.000 1.978 122 A HA -0.197 nan 4.320 nan 0.000 0.220 122 A C 2.230 179.715 177.584 -0.166 0.000 1.170 122 A CA 2.604 54.563 52.037 -0.130 0.000 0.636 122 A CB -1.044 17.800 19.000 -0.259 0.000 0.810 122 A HN -0.303 7.839 8.150 0.026 0.023 0.448 123 W N -2.463 118.871 121.300 0.056 0.000 2.421 123 W HA -0.261 nan 4.660 nan 0.000 0.270 123 W C 1.371 177.914 176.519 0.040 0.000 1.233 123 W CA 2.679 60.059 57.345 0.059 0.000 1.226 123 W CB 0.141 29.645 29.460 0.074 0.000 1.121 123 W HN -0.534 7.715 8.180 0.148 0.020 0.579 124 I N -6.215 114.484 120.570 0.215 0.000 4.018 124 I HA 0.183 nan 4.170 nan 0.000 0.337 124 I C 0.586 176.745 176.117 0.070 0.000 1.327 124 I CA -1.121 60.256 61.300 0.128 0.000 1.100 124 I CB -0.513 37.557 38.000 0.117 0.000 1.025 124 I HN -0.509 7.801 8.210 0.213 0.027 0.396 125 R N 3.552 124.078 120.500 0.044 0.000 2.134 125 R HA -0.331 nan 4.340 nan 0.000 0.248 125 R C 1.543 177.849 176.300 0.010 0.000 1.143 125 R CA 3.376 59.484 56.100 0.013 0.000 0.957 125 R CB -0.440 29.846 30.300 -0.023 0.000 0.867 125 R HN -0.351 7.762 8.270 0.044 0.184 0.441 126 G N -4.976 103.829 108.800 0.009 0.000 3.233 126 G HA2 0.097 nan 3.960 nan 0.000 0.234 126 G HA3 0.097 nan 3.960 nan 0.000 0.234 126 G C -0.559 174.348 174.900 0.011 0.000 1.137 126 G CA -0.369 44.735 45.100 0.007 0.000 0.763 126 G HN 0.234 8.531 8.290 0.010 0.000 0.549 127 c N 0.483 119.094 118.600 0.018 0.000 2.601 127 c HA 0.014 nan 4.570 nan 0.000 0.409 127 c C 0.380 174.479 174.090 0.015 0.000 1.293 127 c CA -0.839 55.501 56.329 0.017 0.000 2.101 127 c CB 0.085 42.608 42.510 0.021 0.000 2.639 127 c HN -0.629 7.543 8.230 0.023 0.073 0.592 128 R N 3.077 123.584 120.500 0.011 0.000 2.248 128 R HA 0.138 nan 4.340 nan 0.000 0.337 128 R C -1.066 175.240 176.300 0.011 0.000 1.085 128 R CA 0.461 56.567 56.100 0.010 0.000 0.934 128 R CB 0.137 30.441 30.300 0.007 0.000 1.034 128 R HN 0.336 8.612 8.270 0.010 0.000 0.465 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.019 0.000 0.961 129 L HN 0.000 8.238 8.230 0.013 0.000 0.502