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 1zmy_1_M 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 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 1 K CB 0.000 32.326 32.500 -0.290 0.000 1.064 2 V N 4.444 124.344 119.914 -0.024 0.000 2.250 2 V HA 0.360 4.480 4.120 0.000 0.000 0.268 2 V C -0.344 175.811 176.094 0.102 0.000 1.043 2 V CA -0.653 61.711 62.300 0.107 0.000 0.814 2 V CB -0.192 31.685 31.823 0.091 0.000 1.072 2 V HN 0.569 nan 8.190 nan 0.000 0.451 3 F N 1.961 121.954 119.950 0.071 0.000 2.633 3 F HA 0.376 4.903 4.527 0.000 0.000 0.338 3 F C 1.456 177.231 175.800 -0.042 0.000 1.206 3 F CA 1.152 59.148 58.000 -0.006 0.000 1.378 3 F CB 0.412 39.362 39.000 -0.083 0.000 1.116 3 F HN 0.453 nan 8.300 nan 0.000 0.615 4 G N 0.858 109.729 108.800 0.119 0.000 2.389 4 G HA2 0.366 4.326 3.960 0.000 0.000 0.328 4 G HA3 0.366 4.326 3.960 0.000 0.000 0.328 4 G C 0.513 175.297 174.900 -0.193 0.000 1.133 4 G CA -0.691 44.413 45.100 0.006 0.000 0.891 4 G HN 0.719 nan 8.290 nan 0.000 0.485 5 R N 0.825 121.175 120.500 -0.251 0.000 2.171 5 R HA -0.220 4.120 4.340 0.000 0.000 0.232 5 R C 2.440 178.614 176.300 -0.211 0.000 1.116 5 R CA 2.691 58.570 56.100 -0.368 0.000 0.901 5 R CB -0.874 29.439 30.300 0.022 0.000 0.850 5 R HN 0.575 nan 8.270 nan 0.000 0.431 6 c N 0.601 119.161 118.600 -0.067 0.000 2.398 6 c HA -0.134 4.436 4.570 0.000 0.000 0.276 6 c C 2.635 176.708 174.090 -0.027 0.000 1.222 6 c CA 1.275 57.587 56.329 -0.028 0.000 1.746 6 c CB -1.169 41.338 42.510 -0.004 0.000 2.039 6 c HN 0.718 nan 8.230 nan 0.000 0.470 7 E N 0.371 120.568 120.200 -0.005 0.000 2.065 7 E HA -0.298 4.052 4.350 0.000 0.000 0.201 7 E C 2.016 178.669 176.600 0.089 0.000 1.016 7 E CA 1.721 58.163 56.400 0.069 0.000 0.818 7 E CB -0.287 29.485 29.700 0.120 0.000 0.749 7 E HN 0.500 nan 8.360 nan 0.000 0.453 8 L N 0.977 122.184 121.223 -0.026 0.000 1.994 8 L HA -0.112 4.228 4.340 0.000 0.000 0.208 8 L C 2.386 179.142 176.870 -0.190 0.000 1.071 8 L CA 2.365 57.036 54.840 -0.282 0.000 0.745 8 L CB -1.105 40.609 42.059 -0.575 0.000 0.892 8 L HN 0.235 nan 8.230 nan 0.000 0.431 9 A N -0.176 122.567 122.820 -0.128 0.000 1.869 9 A HA -0.295 4.025 4.320 0.000 0.000 0.218 9 A C 2.492 180.056 177.584 -0.034 0.000 1.203 9 A CA 2.902 54.912 52.037 -0.045 0.000 0.638 9 A CB -1.526 17.477 19.000 0.006 0.000 0.831 9 A HN 0.651 nan 8.150 nan 0.000 0.450 10 A N -0.433 122.374 122.820 -0.022 0.000 1.873 10 A HA 0.042 4.362 4.320 0.000 0.000 0.218 10 A C 2.595 180.160 177.584 -0.032 0.000 1.193 10 A CA 2.949 54.976 52.037 -0.016 0.000 0.629 10 A CB -1.344 17.656 19.000 -0.001 0.000 0.826 10 A HN 1.350 nan 8.150 nan 0.000 0.447 11 A N -0.668 122.141 122.820 -0.017 0.000 1.859 11 A HA -0.244 4.076 4.320 0.000 0.000 0.217 11 A C 2.316 179.886 177.584 -0.023 0.000 1.198 11 A CA 2.251 54.285 52.037 -0.004 0.000 0.629 11 A CB -0.689 18.333 19.000 0.036 0.000 0.830 11 A HN 0.553 nan 8.150 nan 0.000 0.446 12 M N -1.042 118.511 119.600 -0.078 0.000 2.149 12 M HA -0.202 4.278 4.480 0.000 0.000 0.261 12 M C 2.309 178.543 176.300 -0.109 0.000 1.064 12 M CA 2.145 57.377 55.300 -0.114 0.000 1.102 12 M CB -0.323 32.182 32.600 -0.157 0.000 1.369 12 M HN 0.531 nan 8.290 nan 0.000 0.408 13 K N 0.356 120.712 120.400 -0.074 0.000 2.026 13 K HA -0.216 4.104 4.320 0.000 0.000 0.208 13 K C 2.128 178.682 176.600 -0.078 0.000 1.048 13 K CA 1.481 57.734 56.287 -0.057 0.000 0.929 13 K CB -0.125 32.359 32.500 -0.027 0.000 0.713 13 K HN 0.203 nan 8.250 nan 0.000 0.439 14 R N -0.004 120.433 120.500 -0.106 0.000 2.080 14 R HA -0.165 4.175 4.340 0.000 0.000 0.236 14 R C 1.369 177.541 176.300 -0.213 0.000 1.137 14 R CA 2.064 58.061 56.100 -0.172 0.000 0.943 14 R CB -0.352 29.802 30.300 -0.242 0.000 0.846 14 R HN 0.407 nan 8.270 nan 0.000 0.431 15 H N -1.008 117.991 119.070 -0.118 0.000 2.574 15 H HA 0.138 4.694 4.556 0.000 0.000 0.277 15 H C 0.663 175.871 175.328 -0.199 0.000 1.058 15 H CA 0.454 56.411 56.048 -0.152 0.000 1.171 15 H CB 0.091 29.743 29.762 -0.183 0.000 1.304 15 H HN 0.652 nan 8.280 nan 0.000 0.620 16 G N 0.767 109.516 108.800 -0.085 0.000 2.273 16 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 16 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 16 G C 0.732 175.525 174.900 -0.178 0.000 1.047 16 G CA 0.347 45.390 45.100 -0.095 0.000 0.869 16 G HN 0.504 nan 8.290 nan 0.000 0.502 17 L N -0.566 120.477 121.223 -0.299 0.000 2.567 17 L HA 0.190 4.530 4.340 0.000 0.000 0.225 17 L C 1.233 177.970 176.870 -0.222 0.000 1.119 17 L CA 0.065 54.574 54.840 -0.553 0.000 0.871 17 L CB 0.211 41.621 42.059 -1.082 0.000 1.036 17 L HN 0.310 nan 8.230 nan 0.000 0.459 18 D N 0.875 121.260 120.400 -0.025 0.000 2.371 18 D HA -0.025 4.615 4.640 0.000 0.000 0.256 18 D C 0.481 176.886 176.300 0.174 0.000 1.193 18 D CA 0.330 54.403 54.000 0.121 0.000 0.881 18 D CB 0.269 41.120 40.800 0.085 0.000 1.143 18 D HN 0.007 nan 8.370 nan 0.000 0.473 19 N N 2.580 121.437 118.700 0.261 0.000 2.747 19 N HA -0.295 4.445 4.740 0.000 0.000 0.249 19 N C -1.120 174.514 175.510 0.206 0.000 1.107 19 N CA 0.337 53.509 53.050 0.204 0.000 0.707 19 N CB -1.539 37.014 38.487 0.109 0.000 1.054 19 N HN 0.520 nan 8.380 nan 0.000 0.555 20 Y N 1.695 122.124 120.300 0.214 0.000 2.393 20 Y HA 0.191 4.742 4.550 0.000 0.000 0.338 20 Y C 1.296 177.365 175.900 0.282 0.000 1.029 20 Y CA 0.052 58.251 58.100 0.164 0.000 1.239 20 Y CB 0.506 38.989 38.460 0.038 0.000 1.170 20 Y HN 0.065 nan 8.280 nan 0.000 0.515 21 R N 3.873 124.169 120.500 -0.341 0.000 3.946 21 R HA -0.212 4.128 4.340 0.000 0.000 0.329 21 R C 0.964 177.166 176.300 -0.163 0.000 1.209 21 R CA 1.067 57.050 56.100 -0.195 0.000 0.909 21 R CB -2.091 28.210 30.300 0.001 0.000 1.355 21 R HN 1.481 nan 8.270 nan 0.000 0.539 22 G N -1.730 107.001 108.800 -0.115 0.000 2.176 22 G HA2 -0.341 3.619 3.960 0.000 0.000 0.232 22 G HA3 -0.341 3.619 3.960 0.000 0.000 0.232 22 G C -0.327 174.434 174.900 -0.231 0.000 0.986 22 G CA 0.199 45.180 45.100 -0.197 0.000 0.643 22 G HN 0.273 nan 8.290 nan 0.000 0.522 23 Y N 1.859 122.257 120.300 0.163 0.000 2.367 23 Y HA 0.639 5.189 4.550 0.000 0.000 0.342 23 Y C 1.073 177.139 175.900 0.277 0.000 0.979 23 Y CA -0.242 57.956 58.100 0.163 0.000 1.161 23 Y CB 1.471 39.957 38.460 0.044 0.000 1.155 23 Y HN 0.204 nan 8.280 nan 0.000 0.503 24 S N 2.956 118.848 115.700 0.320 0.000 2.559 24 S HA -0.078 4.392 4.470 0.000 0.000 0.282 24 S C 1.404 176.235 174.600 0.385 0.000 1.336 24 S CA -0.581 57.788 58.200 0.281 0.000 1.037 24 S CB 0.385 63.714 63.200 0.215 0.000 0.853 24 S HN 0.772 nan 8.310 nan 0.000 0.523 25 L N 5.678 127.095 121.223 0.324 0.000 2.043 25 L HA 0.029 4.369 4.340 0.000 0.000 0.212 25 L C 2.405 179.479 176.870 0.340 0.000 1.075 25 L CA 2.746 57.789 54.840 0.338 0.000 0.752 25 L CB -1.545 40.624 42.059 0.183 0.000 0.891 25 L HN 0.954 nan 8.230 nan 0.000 0.432 26 G N -0.577 108.387 108.800 0.274 0.000 2.505 26 G HA2 -0.382 3.578 3.960 0.000 0.000 0.220 26 G HA3 -0.382 3.578 3.960 0.000 0.000 0.220 26 G C 1.490 176.511 174.900 0.202 0.000 1.145 26 G CA 1.036 46.306 45.100 0.285 0.000 0.761 26 G HN 0.534 nan 8.290 nan 0.000 0.571 27 N N 0.271 119.067 118.700 0.161 0.000 2.149 27 N HA -0.132 4.608 4.740 0.000 0.000 0.188 27 N C 1.936 177.290 175.510 -0.260 0.000 1.019 27 N CA 1.421 54.492 53.050 0.035 0.000 0.857 27 N CB -0.311 38.141 38.487 -0.058 0.000 0.997 27 N HN 0.640 nan 8.380 nan 0.000 0.426 28 W N 0.873 122.122 121.300 -0.085 0.000 2.453 28 W HA 0.038 4.698 4.660 0.000 0.000 0.289 28 W C 2.334 178.754 176.519 -0.165 0.000 1.215 28 W CA -0.091 57.121 57.345 -0.222 0.000 1.297 28 W CB -0.732 28.599 29.460 -0.215 0.000 1.113 28 W HN -0.206 nan 8.180 nan 0.000 0.551 29 V N -0.121 119.875 119.914 0.137 0.000 2.270 29 V HA -0.344 3.776 4.120 0.000 0.000 0.245 29 V C 2.222 178.306 176.094 -0.017 0.000 1.043 29 V CA 1.848 64.229 62.300 0.134 0.000 1.014 29 V CB -1.393 30.559 31.823 0.215 0.000 0.645 29 V HN 0.417 nan 8.190 nan 0.000 0.447 30 c N 0.693 119.052 118.600 -0.402 0.000 2.413 30 c HA -0.144 4.426 4.570 0.000 0.000 0.277 30 c C 3.027 176.884 174.090 -0.389 0.000 1.265 30 c CA 0.959 56.677 56.329 -1.020 0.000 1.752 30 c CB -1.284 40.552 42.510 -1.124 0.000 1.998 30 c HN 0.581 nan 8.230 nan 0.000 0.489 31 A N -0.099 122.610 122.820 -0.184 0.000 1.969 31 A HA 0.224 4.544 4.320 0.000 0.000 0.218 31 A C 2.419 179.889 177.584 -0.189 0.000 1.169 31 A CA 1.883 53.836 52.037 -0.141 0.000 0.635 31 A CB -0.867 17.899 19.000 -0.389 0.000 0.810 31 A HN 0.832 nan 8.150 nan 0.000 0.445 32 A N -0.141 122.592 122.820 -0.146 0.000 1.930 32 A HA -0.019 4.302 4.320 0.000 0.000 0.215 32 A C 2.032 179.385 177.584 -0.384 0.000 1.176 32 A CA 2.027 54.020 52.037 -0.073 0.000 0.632 32 A CB -0.318 18.819 19.000 0.228 0.000 0.819 32 A HN 0.419 nan 8.150 nan 0.000 0.445 33 K N -0.202 119.729 120.400 -0.782 0.000 2.002 33 K HA -0.079 4.241 4.320 0.000 0.000 0.209 33 K C 1.112 177.147 176.600 -0.942 0.000 1.048 33 K CA 1.837 57.248 56.287 -1.459 0.000 0.930 33 K CB -0.650 30.932 32.500 -1.530 0.000 0.714 33 K HN 0.370 nan 8.250 nan 0.000 0.438 34 F N 0.892 120.607 119.950 -0.393 0.000 2.811 34 F HA 0.140 4.667 4.527 0.000 0.000 0.301 34 F C 1.867 177.584 175.800 -0.138 0.000 1.151 34 F CA 0.365 58.232 58.000 -0.222 0.000 1.412 34 F CB 0.208 39.096 39.000 -0.186 0.000 1.113 34 F HN 0.094 nan 8.300 nan 0.000 0.579 35 E N -0.607 119.573 120.200 -0.033 0.000 2.244 35 E HA 0.052 4.402 4.350 0.000 0.000 0.196 35 E C 1.495 178.090 176.600 -0.007 0.000 0.939 35 E CA 1.170 57.585 56.400 0.024 0.000 0.884 35 E CB 0.145 29.866 29.700 0.036 0.000 0.850 35 E HN 0.347 nan 8.360 nan 0.000 0.481 36 S N -0.361 115.292 115.700 -0.078 0.000 3.067 36 S HA 0.070 4.540 4.470 0.000 0.000 0.253 36 S C 0.221 174.757 174.600 -0.106 0.000 0.942 36 S CA 0.035 58.208 58.200 -0.046 0.000 1.197 36 S CB -0.259 62.954 63.200 0.021 0.000 1.143 36 S HN 0.083 nan 8.310 nan 0.000 0.638 37 N N 1.730 120.259 118.700 -0.286 0.000 2.707 37 N HA -0.244 4.496 4.740 0.000 0.000 0.253 37 N C -0.476 174.888 175.510 -0.244 0.000 0.998 37 N CA 0.918 53.714 53.050 -0.424 0.000 0.751 37 N CB -2.372 35.986 38.487 -0.215 0.000 0.920 37 N HN 0.681 nan 8.380 nan 0.000 0.539 38 F N -3.633 116.311 119.950 -0.011 0.000 3.091 38 F HA -0.281 4.246 4.527 0.000 0.000 0.288 38 F C 0.654 176.540 175.800 0.143 0.000 0.907 38 F CA 0.932 58.967 58.000 0.058 0.000 1.028 38 F CB -2.190 36.869 39.000 0.098 0.000 1.022 38 F HN 0.549 nan 8.300 nan 0.000 0.665 39 N N 0.073 118.913 118.700 0.233 0.000 2.479 39 N HA 0.377 5.118 4.740 0.000 0.000 0.261 39 N C 0.968 176.586 175.510 0.180 0.000 0.979 39 N CA 0.292 53.460 53.050 0.197 0.000 0.930 39 N CB 1.213 39.770 38.487 0.116 0.000 1.172 39 N HN 0.157 nan 8.380 nan 0.000 0.499 40 T N 0.823 115.511 114.554 0.223 0.000 2.929 40 T HA -0.162 4.188 4.350 0.000 0.000 0.271 40 T C 0.941 175.726 174.700 0.142 0.000 1.085 40 T CA 1.244 63.459 62.100 0.190 0.000 1.125 40 T CB -0.132 68.871 68.868 0.225 0.000 0.874 40 T HN 0.581 nan 8.240 nan 0.000 0.494 41 Q N 0.762 120.635 119.800 0.121 0.000 2.424 41 Q HA 0.397 4.738 4.340 0.000 0.000 0.204 41 Q C 1.255 177.318 176.000 0.106 0.000 0.933 41 Q CA 0.250 56.117 55.803 0.107 0.000 0.929 41 Q CB -0.096 28.691 28.738 0.081 0.000 1.037 41 Q HN 0.734 nan 8.270 nan 0.000 0.511 42 A N 2.323 125.201 122.820 0.096 0.000 2.603 42 A HA 0.147 4.467 4.320 0.000 0.000 0.235 42 A C 0.575 178.200 177.584 0.068 0.000 1.035 42 A CA 0.933 53.013 52.037 0.071 0.000 0.755 42 A CB -0.062 18.976 19.000 0.063 0.000 0.954 42 A HN 0.338 nan 8.150 nan 0.000 0.511 43 T N -0.650 113.919 114.554 0.026 0.000 2.816 43 T HA 0.666 5.016 4.350 0.000 0.000 0.299 43 T C -0.913 173.744 174.700 -0.072 0.000 1.230 43 T CA -0.668 61.405 62.100 -0.045 0.000 1.007 43 T CB 1.676 70.532 68.868 -0.020 0.000 1.289 43 T HN 1.288 nan 8.240 nan 0.000 0.508 44 N N -0.277 118.335 118.700 -0.147 0.000 2.999 44 N HA 0.245 4.986 4.740 0.000 0.000 0.244 44 N C -1.450 173.980 175.510 -0.133 0.000 1.106 44 N CA -0.528 52.462 53.050 -0.099 0.000 1.018 44 N CB 1.471 39.924 38.487 -0.057 0.000 1.600 44 N HN 0.730 nan 8.380 nan 0.000 0.621 45 R N 2.197 122.643 120.500 -0.090 0.000 2.441 45 R HA 0.432 4.772 4.340 0.000 0.000 0.284 45 R C -0.285 175.986 176.300 -0.048 0.000 1.070 45 R CA -0.667 55.387 56.100 -0.077 0.000 1.047 45 R CB 0.530 30.805 30.300 -0.043 0.000 1.016 45 R HN 0.548 nan 8.270 nan 0.000 0.477 46 N N 0.442 119.117 118.700 -0.041 0.000 2.472 46 N HA 0.067 4.807 4.740 0.000 0.000 0.289 46 N C 0.770 176.271 175.510 -0.016 0.000 1.156 46 N CA -0.306 52.731 53.050 -0.022 0.000 0.940 46 N CB 1.630 40.109 38.487 -0.014 0.000 1.200 46 N HN 0.574 nan 8.380 nan 0.000 0.511 47 T N -3.011 111.538 114.554 -0.009 0.000 3.228 47 T HA -0.090 4.260 4.350 0.000 0.000 0.261 47 T C 0.602 175.296 174.700 -0.010 0.000 1.171 47 T CA 0.605 62.700 62.100 -0.008 0.000 1.056 47 T CB -0.289 68.577 68.868 -0.003 0.000 0.938 47 T HN 0.594 nan 8.240 nan 0.000 0.539 48 D N -0.207 120.185 120.400 -0.014 0.000 2.449 48 D HA 0.208 4.848 4.640 0.000 0.000 0.210 48 D C 1.523 177.805 176.300 -0.031 0.000 1.094 48 D CA 0.569 54.556 54.000 -0.021 0.000 0.846 48 D CB -0.238 40.550 40.800 -0.022 0.000 1.003 48 D HN 0.553 nan 8.370 nan 0.000 0.504 49 G N 0.685 109.470 108.800 -0.026 0.000 2.159 49 G HA2 -0.158 3.802 3.960 0.000 0.000 0.170 49 G HA3 -0.158 3.802 3.960 0.000 0.000 0.170 49 G C 0.177 175.063 174.900 -0.022 0.000 1.007 49 G CA 0.199 45.284 45.100 -0.025 0.000 0.672 49 G HN 0.742 nan 8.290 nan 0.000 0.507 50 S N -1.026 114.659 115.700 -0.024 0.000 2.751 50 S HA 0.925 5.395 4.470 0.000 0.000 0.310 50 S C -0.422 174.151 174.600 -0.046 0.000 1.128 50 S CA -0.016 58.177 58.200 -0.012 0.000 0.931 50 S CB 2.795 65.985 63.200 -0.016 0.000 1.177 50 S HN 0.631 nan 8.310 nan 0.000 0.530 51 T N 1.188 115.687 114.554 -0.092 0.000 2.909 51 T HA 0.511 4.861 4.350 0.000 0.000 0.299 51 T C -1.966 172.454 174.700 -0.466 0.000 1.073 51 T CA -0.720 61.170 62.100 -0.350 0.000 0.999 51 T CB 1.464 69.950 68.868 -0.636 0.000 1.098 51 T HN 0.627 nan 8.240 nan 0.000 0.477 52 D N 2.018 122.183 120.400 -0.392 0.000 2.329 52 D HA 0.357 4.997 4.640 0.000 0.000 0.232 52 D C -0.767 175.352 176.300 -0.301 0.000 1.088 52 D CA -0.038 53.847 54.000 -0.192 0.000 0.835 52 D CB 0.828 41.605 40.800 -0.039 0.000 1.078 52 D HN 0.381 nan 8.370 nan 0.000 0.495 53 Y N 0.653 121.013 120.300 0.101 0.000 2.419 53 Y HA 0.492 5.042 4.550 0.000 0.000 0.328 53 Y C 1.497 177.450 175.900 0.089 0.000 1.162 53 Y CA -0.300 57.851 58.100 0.086 0.000 1.174 53 Y CB 1.526 40.035 38.460 0.082 0.000 1.228 53 Y HN 0.611 nan 8.280 nan 0.000 0.473 54 G N 1.443 110.391 108.800 0.246 0.000 2.749 54 G HA2 -0.340 3.620 3.960 0.000 0.000 0.242 54 G HA3 -0.340 3.620 3.960 0.000 0.000 0.242 54 G C 0.596 175.572 174.900 0.126 0.000 1.364 54 G CA 0.138 45.339 45.100 0.169 0.000 0.888 54 G HN 0.799 nan 8.290 nan 0.000 0.566 55 I N -0.351 120.282 120.570 0.104 0.000 2.315 55 I HA -0.037 4.133 4.170 0.000 0.000 0.251 55 I C 2.102 178.243 176.117 0.040 0.000 1.125 55 I CA 1.887 63.230 61.300 0.073 0.000 1.392 55 I CB -0.132 37.884 38.000 0.027 0.000 1.065 55 I HN 0.406 nan 8.210 nan 0.000 0.424 56 L N 0.453 121.713 121.223 0.063 0.000 2.910 56 L HA 0.222 4.562 4.340 0.000 0.000 0.252 56 L C -0.001 177.035 176.870 0.276 0.000 1.195 56 L CA -0.197 54.688 54.840 0.073 0.000 1.003 56 L CB 0.007 42.071 42.059 0.007 0.000 1.328 56 L HN 0.150 nan 8.230 nan 0.000 0.540 57 Q N 0.993 120.914 119.800 0.201 0.000 2.437 57 Q HA -0.203 4.137 4.340 0.000 0.000 0.354 57 Q C -0.421 175.716 176.000 0.227 0.000 1.402 57 Q CA 0.818 56.737 55.803 0.193 0.000 1.020 57 Q CB -1.531 27.303 28.738 0.160 0.000 1.220 57 Q HN 0.287 nan 8.270 nan 0.000 0.368 58 I N 1.383 122.098 120.570 0.242 0.000 2.396 58 I HA 0.051 4.221 4.170 0.000 0.000 0.289 58 I C 1.187 177.489 176.117 0.308 0.000 1.056 58 I CA -0.207 61.227 61.300 0.223 0.000 1.365 58 I CB 0.494 38.614 38.000 0.200 0.000 1.407 58 I HN 0.163 nan 8.210 nan 0.000 0.509 59 N N 3.777 122.682 118.700 0.340 0.000 2.513 59 N HA -0.030 4.710 4.740 0.000 0.000 0.268 59 N C 1.063 176.812 175.510 0.397 0.000 1.180 59 N CA 0.310 53.556 53.050 0.327 0.000 0.948 59 N CB 1.037 39.699 38.487 0.291 0.000 1.083 59 N HN 0.693 nan 8.380 nan 0.000 0.455 60 S N 3.510 119.386 115.700 0.293 0.000 2.515 60 S HA -0.063 4.407 4.470 0.000 0.000 0.231 60 S C 1.600 176.226 174.600 0.043 0.000 0.987 60 S CA 0.304 58.658 58.200 0.257 0.000 0.936 60 S CB -0.005 63.418 63.200 0.372 0.000 0.766 60 S HN 0.667 nan 8.310 nan 0.000 0.528 61 R N -0.766 119.696 120.500 -0.064 0.000 2.316 61 R HA 0.046 4.386 4.340 0.000 0.000 0.202 61 R C 0.594 176.472 176.300 -0.703 0.000 1.029 61 R CA 0.891 56.763 56.100 -0.381 0.000 1.018 61 R CB -0.007 30.006 30.300 -0.478 0.000 0.888 61 R HN 0.654 nan 8.270 nan 0.000 0.471 62 W N -2.525 118.610 121.300 -0.275 0.000 4.084 62 W HA 0.155 4.815 4.660 0.000 0.000 0.203 62 W C 1.187 177.235 176.519 -0.785 0.000 1.101 62 W CA -0.725 56.214 57.345 -0.676 0.000 1.673 62 W CB -0.297 28.469 29.460 -1.157 0.000 0.705 62 W HN -0.029 nan 8.180 nan 0.000 0.897 63 W N 0.572 122.020 121.300 0.246 0.000 2.574 63 W HA 0.187 4.847 4.660 0.000 0.000 0.282 63 W C 1.261 177.838 176.519 0.098 0.000 1.197 63 W CA 0.577 58.015 57.345 0.155 0.000 1.376 63 W CB -0.878 28.662 29.460 0.134 0.000 1.091 63 W HN -0.278 nan 8.180 nan 0.000 0.569 64 c N 0.013 118.771 118.600 0.264 0.000 2.668 64 c HA 0.708 5.278 4.570 0.000 0.000 0.355 64 c C -0.306 173.815 174.090 0.050 0.000 1.277 64 c CA -1.223 55.185 56.329 0.133 0.000 1.787 64 c CB 0.870 43.440 42.510 0.100 0.000 2.233 64 c HN 0.235 nan 8.230 nan 0.000 0.495 65 N N 0.777 119.473 118.700 -0.006 0.000 2.446 65 N HA 0.415 5.155 4.740 0.000 0.000 0.265 65 N C -0.037 175.435 175.510 -0.064 0.000 0.975 65 N CA -0.141 52.893 53.050 -0.027 0.000 0.928 65 N CB 0.965 39.437 38.487 -0.025 0.000 1.160 65 N HN 0.851 nan 8.380 nan 0.000 0.495 66 D N 2.224 122.602 120.400 -0.037 0.000 2.469 66 D HA 0.167 4.807 4.640 0.000 0.000 0.213 66 D C 1.159 177.457 176.300 -0.003 0.000 1.135 66 D CA 0.349 54.324 54.000 -0.041 0.000 0.834 66 D CB -0.216 40.608 40.800 0.041 0.000 1.009 66 D HN 0.699 nan 8.370 nan 0.000 0.507 67 G N 2.014 110.808 108.800 -0.010 0.000 2.322 67 G HA2 -0.440 3.520 3.960 0.000 0.000 0.264 67 G HA3 -0.440 3.520 3.960 0.000 0.000 0.264 67 G C 1.337 176.237 174.900 -0.001 0.000 0.992 67 G CA 0.584 45.678 45.100 -0.010 0.000 0.624 67 G HN 0.449 nan 8.290 nan 0.000 0.543 68 R N 0.404 120.916 120.500 0.021 0.000 2.313 68 R HA 0.144 4.484 4.340 0.000 0.000 0.199 68 R C 0.015 176.319 176.300 0.007 0.000 0.958 68 R CA 0.940 57.054 56.100 0.024 0.000 1.047 68 R CB 0.174 30.506 30.300 0.055 0.000 0.955 68 R HN 0.357 nan 8.270 nan 0.000 0.481 69 T N 2.353 116.902 114.554 -0.008 0.000 2.842 69 T HA 0.162 4.512 4.350 0.000 0.000 0.308 69 T C -1.635 173.025 174.700 -0.068 0.000 1.041 69 T CA -1.373 60.701 62.100 -0.042 0.000 0.964 69 T CB 2.018 70.852 68.868 -0.057 0.000 0.972 69 T HN 0.008 nan 8.240 nan 0.000 0.460 70 P HA -0.054 nan 4.420 nan 0.000 0.218 70 P C 1.396 178.638 177.300 -0.096 0.000 1.148 70 P CA 0.908 63.967 63.100 -0.068 0.000 0.822 70 P CB 0.186 31.854 31.700 -0.054 0.000 0.784 71 G N -0.456 108.264 108.800 -0.134 0.000 2.656 71 G HA2 -0.032 3.928 3.960 0.000 0.000 0.211 71 G HA3 -0.032 3.928 3.960 0.000 0.000 0.211 71 G C 0.706 175.453 174.900 -0.254 0.000 1.137 71 G CA 0.108 45.101 45.100 -0.179 0.000 0.802 71 G HN 0.392 nan 8.290 nan 0.000 0.527 72 S N 0.148 115.689 115.700 -0.264 0.000 2.558 72 S HA 0.111 4.581 4.470 0.000 0.000 0.297 72 S C 0.718 175.165 174.600 -0.255 0.000 1.283 72 S CA 0.286 58.299 58.200 -0.311 0.000 1.044 72 S CB 0.429 63.514 63.200 -0.192 0.000 0.789 72 S HN 0.434 nan 8.310 nan 0.000 0.500 73 R N 1.547 121.876 120.500 -0.287 0.000 2.960 73 R HA 0.464 4.804 4.340 0.000 0.000 0.249 73 R C -0.892 175.346 176.300 -0.103 0.000 1.192 73 R CA -0.850 55.155 56.100 -0.159 0.000 1.035 73 R CB 0.809 31.042 30.300 -0.111 0.000 1.234 73 R HN 0.678 nan 8.270 nan 0.000 0.493 74 N N 0.733 119.406 118.700 -0.045 0.000 2.752 74 N HA 0.179 4.919 4.740 0.000 0.000 0.260 74 N C 0.196 175.728 175.510 0.037 0.000 1.562 74 N CA -0.026 53.025 53.050 0.003 0.000 0.788 74 N CB 0.429 38.920 38.487 0.007 0.000 1.192 74 N HN 0.547 nan 8.380 nan 0.000 0.503 75 L N -0.470 120.767 121.223 0.023 0.000 2.083 75 L HA -0.119 4.221 4.340 0.000 0.000 0.209 75 L C 1.325 178.326 176.870 0.217 0.000 1.083 75 L CA 0.963 55.852 54.840 0.082 0.000 0.752 75 L CB -0.236 41.780 42.059 -0.071 0.000 0.899 75 L HN 0.520 nan 8.230 nan 0.000 0.433 76 c N -0.212 118.567 118.600 0.298 0.000 2.573 76 c HA 0.096 4.666 4.570 0.000 0.000 0.273 76 c C 1.275 175.447 174.090 0.135 0.000 1.346 76 c CA -0.495 55.979 56.329 0.243 0.000 1.702 76 c CB -2.116 40.556 42.510 0.270 0.000 1.751 76 c HN 0.645 nan 8.230 nan 0.000 0.583 77 N N 1.118 119.883 118.700 0.108 0.000 2.699 77 N HA -0.202 4.538 4.740 0.000 0.000 0.256 77 N C -0.543 174.995 175.510 0.046 0.000 0.993 77 N CA 1.088 54.175 53.050 0.063 0.000 0.759 77 N CB -0.981 37.538 38.487 0.053 0.000 0.906 77 N HN 0.799 nan 8.380 nan 0.000 0.541 78 I N -4.568 116.030 120.570 0.046 0.000 3.004 78 I HA 0.665 4.835 4.170 0.000 0.000 0.305 78 I C -2.783 173.335 176.117 0.001 0.000 1.312 78 I CA -2.281 59.032 61.300 0.022 0.000 0.992 78 I CB 2.707 40.721 38.000 0.024 0.000 1.282 78 I HN -0.224 nan 8.210 nan 0.000 0.449 79 P HA 0.140 nan 4.420 nan 0.000 0.276 79 P C 0.641 177.872 177.300 -0.114 0.000 1.235 79 P CA -0.042 63.020 63.100 -0.063 0.000 0.772 79 P CB 1.385 33.051 31.700 -0.056 0.000 0.871 80 c N 2.534 121.009 118.600 -0.208 0.000 2.398 80 c HA -0.172 4.398 4.570 0.000 0.000 0.279 80 c C 2.985 176.834 174.090 -0.402 0.000 1.250 80 c CA 2.052 58.126 56.329 -0.425 0.000 1.786 80 c CB -1.959 39.958 42.510 -0.987 0.000 2.018 80 c HN 0.708 nan 8.230 nan 0.000 0.494 81 S N 1.791 117.320 115.700 -0.284 0.000 2.420 81 S HA -0.166 4.304 4.470 0.000 0.000 0.237 81 S C 1.899 176.450 174.600 -0.081 0.000 1.023 81 S CA 1.411 59.516 58.200 -0.158 0.000 0.991 81 S CB -0.538 62.604 63.200 -0.097 0.000 0.792 81 S HN 0.706 nan 8.310 nan 0.000 0.488 82 A N 1.970 124.747 122.820 -0.072 0.000 1.972 82 A HA 0.191 4.511 4.320 0.000 0.000 0.219 82 A C 2.103 179.681 177.584 -0.011 0.000 1.169 82 A CA 1.143 53.161 52.037 -0.031 0.000 0.635 82 A CB -0.736 18.249 19.000 -0.025 0.000 0.810 82 A HN 0.577 nan 8.150 nan 0.000 0.446 83 L N -0.688 120.530 121.223 -0.008 0.000 2.650 83 L HA 0.106 4.446 4.340 0.000 0.000 0.235 83 L C 1.151 178.070 176.870 0.081 0.000 1.149 83 L CA 0.119 54.986 54.840 0.045 0.000 0.887 83 L CB -0.198 41.919 42.059 0.097 0.000 1.021 83 L HN 0.335 nan 8.230 nan 0.000 0.441 84 L N -1.751 119.508 121.223 0.060 0.000 2.766 84 L HA 0.167 4.507 4.340 0.000 0.000 0.242 84 L C 1.231 178.146 176.870 0.074 0.000 1.136 84 L CA -0.118 54.776 54.840 0.090 0.000 0.933 84 L CB 0.539 42.653 42.059 0.092 0.000 1.241 84 L HN 0.065 nan 8.230 nan 0.000 0.522 85 S N -0.607 115.126 115.700 0.056 0.000 2.572 85 S HA 0.029 4.499 4.470 0.000 0.000 0.279 85 S C 1.413 176.065 174.600 0.087 0.000 1.341 85 S CA -0.236 57.996 58.200 0.053 0.000 1.043 85 S CB 1.161 64.381 63.200 0.033 0.000 0.887 85 S HN 0.234 nan 8.310 nan 0.000 0.516 86 S N 1.987 117.729 115.700 0.071 0.000 2.555 86 S HA -0.015 4.455 4.470 0.000 0.000 0.230 86 S C 0.482 175.170 174.600 0.147 0.000 0.978 86 S CA 0.290 58.536 58.200 0.076 0.000 0.934 86 S CB -0.233 62.963 63.200 -0.007 0.000 0.766 86 S HN 0.816 nan 8.310 nan 0.000 0.533 87 D N 1.705 122.178 120.400 0.121 0.000 2.232 87 D HA 0.134 4.774 4.640 0.000 0.000 0.242 87 D C 0.841 177.186 176.300 0.076 0.000 1.093 87 D CA -0.488 53.588 54.000 0.128 0.000 0.845 87 D CB 0.906 41.750 40.800 0.074 0.000 1.124 87 D HN 0.293 nan 8.370 nan 0.000 0.467 88 I N 1.082 121.678 120.570 0.044 0.000 3.749 88 I HA 0.027 4.198 4.170 0.000 0.000 0.314 88 I C 1.163 177.028 176.117 -0.419 0.000 1.267 88 I CA -0.367 60.841 61.300 -0.154 0.000 1.169 88 I CB -0.138 37.737 38.000 -0.208 0.000 1.009 88 I HN 0.106 nan 8.210 nan 0.000 0.444 89 T N 1.892 116.170 114.554 -0.461 0.000 2.652 89 T HA -0.196 4.154 4.350 0.000 0.000 0.267 89 T C 2.238 176.779 174.700 -0.263 0.000 1.039 89 T CA 2.106 63.912 62.100 -0.490 0.000 1.153 89 T CB -0.263 68.484 68.868 -0.202 0.000 0.863 89 T HN 0.635 nan 8.240 nan 0.000 0.428 90 A N 1.411 124.145 122.820 -0.145 0.000 1.869 90 A HA -0.198 4.122 4.320 0.000 0.000 0.218 90 A C 2.646 180.180 177.584 -0.084 0.000 1.203 90 A CA 2.508 54.496 52.037 -0.080 0.000 0.638 90 A CB -1.202 17.776 19.000 -0.037 0.000 0.831 90 A HN 0.457 nan 8.150 nan 0.000 0.450 91 S N -0.778 114.867 115.700 -0.091 0.000 2.348 91 S HA -0.130 4.340 4.470 0.000 0.000 0.221 91 S C 1.932 176.443 174.600 -0.148 0.000 1.033 91 S CA 1.403 59.559 58.200 -0.074 0.000 1.010 91 S CB -0.587 62.579 63.200 -0.057 0.000 0.891 91 S HN 0.346 nan 8.310 nan 0.000 0.442 92 V N 3.139 122.898 119.914 -0.258 0.000 2.324 92 V HA -0.220 3.901 4.120 0.000 0.000 0.250 92 V C 2.198 178.099 176.094 -0.322 0.000 1.060 92 V CA 1.658 63.744 62.300 -0.357 0.000 1.042 92 V CB -0.753 30.805 31.823 -0.441 0.000 0.650 92 V HN 0.449 nan 8.190 nan 0.000 0.450 93 N N -0.761 117.799 118.700 -0.233 0.000 2.142 93 N HA -0.161 4.579 4.740 0.000 0.000 0.186 93 N C 1.878 177.323 175.510 -0.108 0.000 1.023 93 N CA 1.774 54.724 53.050 -0.167 0.000 0.852 93 N CB -0.647 37.780 38.487 -0.100 0.000 0.998 93 N HN 0.549 nan 8.380 nan 0.000 0.424 94 c N 1.204 119.763 118.600 -0.068 0.000 2.435 94 c HA 0.150 4.720 4.570 0.000 0.000 0.279 94 c C 2.772 176.817 174.090 -0.076 0.000 1.321 94 c CA 0.869 57.184 56.329 -0.024 0.000 1.752 94 c CB -1.192 41.337 42.510 0.031 0.000 1.959 94 c HN 0.445 nan 8.230 nan 0.000 0.500 95 A N 0.327 123.116 122.820 -0.052 0.000 1.930 95 A HA -0.148 4.172 4.320 0.000 0.000 0.217 95 A C 2.231 179.860 177.584 0.075 0.000 1.175 95 A CA 1.628 53.725 52.037 0.099 0.000 0.627 95 A CB -0.522 18.466 19.000 -0.021 0.000 0.815 95 A HN 0.744 nan 8.150 nan 0.000 0.443 96 K N -0.103 120.204 120.400 -0.156 0.000 2.097 96 K HA -0.122 4.198 4.320 0.000 0.000 0.206 96 K C 1.941 178.607 176.600 0.110 0.000 1.049 96 K CA 1.588 57.789 56.287 -0.143 0.000 0.933 96 K CB -0.158 32.086 32.500 -0.427 0.000 0.717 96 K HN 0.429 nan 8.250 nan 0.000 0.442 97 K N 0.587 121.005 120.400 0.030 0.000 2.217 97 K HA -0.016 4.304 4.320 0.000 0.000 0.202 97 K C 2.041 178.616 176.600 -0.041 0.000 1.051 97 K CA 0.840 57.165 56.287 0.064 0.000 0.952 97 K CB 0.001 32.571 32.500 0.116 0.000 0.736 97 K HN 0.114 nan 8.250 nan 0.000 0.453 98 I N 0.301 120.710 120.570 -0.267 0.000 2.252 98 I HA -0.227 3.943 4.170 0.000 0.000 0.245 98 I C 2.236 178.237 176.117 -0.192 0.000 1.102 98 I CA 0.804 61.765 61.300 -0.565 0.000 1.385 98 I CB -0.197 37.276 38.000 -0.879 0.000 1.064 98 I HN -0.072 nan 8.210 nan 0.000 0.414 99 V N 0.209 120.188 119.914 0.108 0.000 2.594 99 V HA -0.235 3.885 4.120 0.000 0.000 0.253 99 V C 2.068 178.257 176.094 0.158 0.000 1.069 99 V CA 2.064 64.493 62.300 0.215 0.000 1.082 99 V CB -0.124 31.996 31.823 0.494 0.000 0.680 99 V HN 0.378 nan 8.190 nan 0.000 0.469 100 S N -1.074 114.712 115.700 0.143 0.000 2.556 100 S HA -0.000 4.470 4.470 0.000 0.000 0.216 100 S C 1.269 175.919 174.600 0.082 0.000 0.970 100 S CA 0.391 58.661 58.200 0.116 0.000 0.912 100 S CB 0.001 63.285 63.200 0.139 0.000 0.790 100 S HN 0.679 nan 8.310 nan 0.000 0.504 101 D N 0.968 121.407 120.400 0.065 0.000 2.363 101 D HA 0.165 4.806 4.640 0.000 0.000 0.226 101 D C 1.428 177.749 176.300 0.034 0.000 1.020 101 D CA 0.921 54.977 54.000 0.094 0.000 0.892 101 D CB -0.152 40.779 40.800 0.218 0.000 0.900 101 D HN 0.431 nan 8.370 nan 0.000 0.531 102 G N 0.302 109.117 108.800 0.025 0.000 2.481 102 G HA2 -0.266 3.694 3.960 0.000 0.000 0.200 102 G HA3 -0.266 3.694 3.960 0.000 0.000 0.200 102 G C 0.883 175.790 174.900 0.011 0.000 1.012 102 G CA 0.087 45.194 45.100 0.012 0.000 0.676 102 G HN 0.400 nan 8.290 nan 0.000 0.488 103 N N 0.773 119.470 118.700 -0.005 0.000 2.203 103 N HA 0.394 5.134 4.740 0.000 0.000 0.207 103 N C 1.369 176.895 175.510 0.027 0.000 1.130 103 N CA 1.098 54.152 53.050 0.006 0.000 0.861 103 N CB 0.422 38.896 38.487 -0.021 0.000 1.005 103 N HN 1.220 nan 8.380 nan 0.000 0.507 104 G N 1.589 110.415 108.800 0.043 0.000 2.601 104 G HA2 -0.334 3.626 3.960 0.000 0.000 0.261 104 G HA3 -0.334 3.626 3.960 0.000 0.000 0.261 104 G C 0.432 175.269 174.900 -0.105 0.000 1.289 104 G CA -0.021 45.135 45.100 0.092 0.000 0.920 104 G HN 0.266 nan 8.290 nan 0.000 0.571 105 M N 1.586 120.898 119.600 -0.481 0.000 2.740 105 M HA 0.027 4.507 4.480 0.000 0.000 0.230 105 M C 1.650 177.746 176.300 -0.340 0.000 1.100 105 M CA 0.388 55.216 55.300 -0.787 0.000 1.047 105 M CB -0.426 30.735 32.600 -2.398 0.000 1.652 105 M HN 0.427 nan 8.290 nan 0.000 0.528 106 N N 0.574 119.248 118.700 -0.043 0.000 2.467 106 N HA 0.044 4.784 4.740 0.000 0.000 0.184 106 N C 1.578 177.119 175.510 0.053 0.000 1.106 106 N CA 0.518 53.676 53.050 0.181 0.000 0.892 106 N CB 0.139 38.725 38.487 0.165 0.000 0.969 106 N HN 0.352 nan 8.380 nan 0.000 0.454 107 A N -0.048 122.687 122.820 -0.142 0.000 2.121 107 A HA -0.079 4.241 4.320 0.000 0.000 0.218 107 A C 0.492 177.824 177.584 -0.420 0.000 1.154 107 A CA 0.428 52.243 52.037 -0.369 0.000 0.679 107 A CB -0.173 18.398 19.000 -0.714 0.000 0.795 107 A HN 0.258 nan 8.150 nan 0.000 0.458 108 W N 0.213 121.486 121.300 -0.045 0.000 2.282 108 W HA 0.393 5.053 4.660 0.000 0.000 0.322 108 W C 0.463 177.035 176.519 0.089 0.000 1.011 108 W CA -0.860 56.487 57.345 0.004 0.000 1.392 108 W CB 1.053 30.488 29.460 -0.043 0.000 1.215 108 W HN -0.034 nan 8.180 nan 0.000 0.394 109 V N 3.423 123.456 119.914 0.197 0.000 2.490 109 V HA -0.320 3.800 4.120 0.000 0.000 0.250 109 V C 2.313 178.473 176.094 0.109 0.000 1.061 109 V CA 2.487 64.866 62.300 0.131 0.000 1.064 109 V CB -0.942 30.922 31.823 0.068 0.000 0.670 109 V HN 0.656 nan 8.190 nan 0.000 0.461 110 A N -0.683 122.225 122.820 0.146 0.000 1.908 110 A HA -0.292 4.028 4.320 0.000 0.000 0.218 110 A C 1.940 179.530 177.584 0.010 0.000 1.181 110 A CA 2.104 54.187 52.037 0.075 0.000 0.627 110 A CB -0.842 18.245 19.000 0.144 0.000 0.818 110 A HN 0.743 nan 8.150 nan 0.000 0.445 111 W N 0.589 121.865 121.300 -0.041 0.000 2.380 111 W HA -0.184 4.476 4.660 0.000 0.000 0.317 111 W C 2.766 179.214 176.519 -0.118 0.000 1.196 111 W CA 3.161 60.431 57.345 -0.125 0.000 1.307 111 W CB -0.467 28.903 29.460 -0.149 0.000 1.157 111 W HN 0.333 nan 8.180 nan 0.000 0.483 112 R N 0.989 121.510 120.500 0.034 0.000 2.170 112 R HA -0.188 4.152 4.340 0.000 0.000 0.242 112 R C 1.568 177.680 176.300 -0.313 0.000 1.145 112 R CA 2.148 58.132 56.100 -0.193 0.000 0.984 112 R CB -1.613 28.751 30.300 0.108 0.000 0.869 112 R HN 0.516 nan 8.270 nan 0.000 0.455 113 N N -0.270 118.282 118.700 -0.246 0.000 2.255 113 N HA -0.049 4.691 4.740 0.000 0.000 0.192 113 N C 1.831 177.121 175.510 -0.366 0.000 1.049 113 N CA 1.094 53.993 53.050 -0.251 0.000 0.886 113 N CB -0.278 38.101 38.487 -0.179 0.000 1.064 113 N HN 0.283 nan 8.380 nan 0.000 0.457 114 R N 0.612 120.827 120.500 -0.476 0.000 2.115 114 R HA 0.094 4.434 4.340 0.000 0.000 0.230 114 R C 2.106 178.039 176.300 -0.611 0.000 1.111 114 R CA 0.536 56.216 56.100 -0.699 0.000 0.976 114 R CB -1.130 28.301 30.300 -1.448 0.000 0.870 114 R HN 0.350 nan 8.270 nan 0.000 0.445 115 c N 0.491 118.710 118.600 -0.635 0.000 2.664 115 c HA 0.159 4.729 4.570 0.000 0.000 0.285 115 c C 1.297 174.983 174.090 -0.673 0.000 1.386 115 c CA -0.681 55.290 56.329 -0.597 0.000 1.753 115 c CB -0.357 41.740 42.510 -0.688 0.000 2.115 115 c HN 0.360 nan 8.230 nan 0.000 0.577 116 K N 1.059 120.703 120.400 -1.259 0.000 2.405 116 K HA 0.255 4.575 4.320 0.000 0.000 0.273 116 K C 0.929 177.260 176.600 -0.448 0.000 1.116 116 K CA 1.224 56.897 56.287 -1.022 0.000 1.155 116 K CB -0.453 31.189 32.500 -1.430 0.000 0.858 116 K HN 0.756 nan 8.250 nan 0.000 0.477 117 G N 2.399 111.061 108.800 -0.229 0.000 2.436 117 G HA2 -0.278 3.682 3.960 0.000 0.000 0.204 117 G HA3 -0.278 3.682 3.960 0.000 0.000 0.204 117 G C 0.271 175.129 174.900 -0.071 0.000 1.026 117 G CA 0.071 45.096 45.100 -0.125 0.000 0.658 117 G HN 0.844 nan 8.290 nan 0.000 0.499 118 T N -0.747 113.761 114.554 -0.076 0.000 2.732 118 T HA 0.487 4.837 4.350 0.000 0.000 0.287 118 T C -0.110 174.625 174.700 0.059 0.000 0.993 118 T CA 0.552 62.653 62.100 0.002 0.000 0.966 118 T CB 1.633 70.525 68.868 0.039 0.000 1.047 118 T HN 0.153 nan 8.240 nan 0.000 0.527 119 D N 0.947 121.399 120.400 0.088 0.000 2.435 119 D HA 0.142 4.782 4.640 0.000 0.000 0.230 119 D C 1.456 177.872 176.300 0.194 0.000 1.215 119 D CA -0.576 53.487 54.000 0.105 0.000 0.947 119 D CB 0.155 40.994 40.800 0.065 0.000 1.048 119 D HN 0.504 nan 8.370 nan 0.000 0.512 120 V N 2.033 122.090 119.914 0.238 0.000 2.970 120 V HA -0.147 3.973 4.120 0.000 0.000 0.260 120 V C 2.015 178.326 176.094 0.362 0.000 1.100 120 V CA 1.301 63.838 62.300 0.395 0.000 1.122 120 V CB -0.729 31.268 31.823 0.291 0.000 0.721 120 V HN 0.448 nan 8.190 nan 0.000 0.483 121 Q N 1.500 121.431 119.800 0.218 0.000 2.234 121 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 121 Q C 2.134 178.215 176.000 0.135 0.000 0.980 121 Q CA 2.220 58.120 55.803 0.163 0.000 0.869 121 Q CB -0.580 28.221 28.738 0.105 0.000 0.912 121 Q HN 0.743 nan 8.270 nan 0.000 0.436 122 A N -0.569 122.310 122.820 0.098 0.000 2.019 122 A HA -0.152 4.168 4.320 0.000 0.000 0.219 122 A C 1.307 178.819 177.584 -0.121 0.000 1.164 122 A CA 1.086 53.094 52.037 -0.048 0.000 0.644 122 A CB -0.947 17.968 19.000 -0.142 0.000 0.805 122 A HN 0.685 nan 8.150 nan 0.000 0.449 123 W N -0.034 121.321 121.300 0.091 0.000 2.937 123 W HA 0.137 4.797 4.660 0.000 0.000 0.245 123 W C 1.588 178.152 176.519 0.075 0.000 1.306 123 W CA 0.808 58.216 57.345 0.105 0.000 1.470 123 W CB -0.113 29.435 29.460 0.147 0.000 1.132 123 W HN 0.521 nan 8.180 nan 0.000 0.675 124 I N -2.571 118.122 120.570 0.204 0.000 4.154 124 I HA 0.313 4.483 4.170 0.000 0.000 0.334 124 I C 1.223 177.380 176.117 0.067 0.000 1.371 124 I CA -0.576 60.804 61.300 0.134 0.000 1.110 124 I CB -0.313 37.767 38.000 0.134 0.000 1.085 124 I HN -0.324 nan 8.210 nan 0.000 0.398 125 R N 2.224 122.747 120.500 0.039 0.000 2.698 125 R HA 0.131 4.471 4.340 0.000 0.000 0.266 125 R C 1.347 177.648 176.300 0.001 0.000 1.026 125 R CA 1.599 57.703 56.100 0.008 0.000 1.102 125 R CB 0.279 30.564 30.300 -0.025 0.000 0.978 125 R HN 0.564 nan 8.270 nan 0.000 0.436 126 G N 2.308 111.108 108.800 0.001 0.000 2.196 126 G HA2 -0.340 3.620 3.960 0.000 0.000 0.268 126 G HA3 -0.340 3.620 3.960 0.000 0.000 0.268 126 G C 0.107 175.010 174.900 0.004 0.000 0.975 126 G CA 0.566 45.666 45.100 -0.001 0.000 0.648 126 G HN 0.673 nan 8.290 nan 0.000 0.538 127 c N 0.740 119.347 118.600 0.012 0.000 2.514 127 c HA 0.764 5.334 4.570 0.000 0.000 0.392 127 c C 1.200 175.298 174.090 0.012 0.000 1.294 127 c CA 0.101 56.438 56.329 0.013 0.000 1.957 127 c CB 0.145 42.668 42.510 0.021 0.000 2.541 127 c HN 0.916 nan 8.230 nan 0.000 0.569 128 R N 3.778 124.282 120.500 0.007 0.000 2.419 128 R HA 0.565 4.905 4.340 0.000 0.000 0.305 128 R C -0.492 175.811 176.300 0.005 0.000 1.242 128 R CA 0.087 56.191 56.100 0.006 0.000 1.105 128 R CB -0.587 29.714 30.300 0.002 0.000 1.116 128 R HN 0.819 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.228 121.223 0.008 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.843 54.840 0.005 0.000 0.813 129 L CB 0.000 42.067 42.059 0.013 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502