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 3obs_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVSESQLKK MVSKYKYRDL TVRETVNVIT LYKDLKPVLD SYGTXXXGSR DATA SEQUENCE ELMNLTGTIP VPYRGNTYNI PICLWLLDTY PYNPPICFVK PTSSMTIKTG DATA SEQUENCE KHVDANGKIY LPYLHEWKHP QSDLLGLIQV MIVVFGDEPP VFS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 A N 3.051 125.866 122.820 -0.009 0.000 1.930 2 A HA 0.309 3.772 4.320 -1.428 0.000 0.217 2 A C 0.750 178.327 177.584 -0.011 0.000 1.175 2 A CA 1.280 53.311 52.037 -0.010 0.000 0.627 2 A CB -0.049 18.945 19.000 -0.011 0.000 0.815 2 A HN 0.825 nan 8.150 nan 0.000 0.443 3 V N 1.676 121.582 119.914 -0.013 0.000 2.394 3 V HA 0.389 3.652 4.120 -1.428 0.000 0.282 3 V C 0.535 176.621 176.094 -0.013 0.000 1.031 3 V CA -0.241 62.050 62.300 -0.015 0.000 0.881 3 V CB 1.149 32.959 31.823 -0.021 0.000 0.982 3 V HN 0.532 nan 8.190 nan 0.000 0.451 4 S N 2.954 118.647 115.700 -0.011 0.000 2.632 4 S HA 0.290 3.903 4.470 -1.428 0.000 0.267 4 S C 0.830 175.424 174.600 -0.010 0.000 1.276 4 S CA -0.525 57.670 58.200 -0.008 0.000 0.998 4 S CB 1.093 64.289 63.200 -0.006 0.000 0.953 4 S HN 0.724 nan 8.310 nan 0.000 0.547 5 E N 0.649 120.846 120.200 -0.006 0.000 2.153 5 E HA -0.134 3.359 4.350 -1.428 0.000 0.194 5 E C 2.062 178.658 176.600 -0.007 0.000 0.988 5 E CA 1.157 57.554 56.400 -0.005 0.000 0.811 5 E CB -0.208 29.494 29.700 0.003 0.000 0.746 5 E HN 0.693 nan 8.360 nan 0.000 0.466 6 S N 0.699 116.395 115.700 -0.005 0.000 2.356 6 S HA -0.231 3.382 4.470 -1.428 0.000 0.223 6 S C 1.974 176.568 174.600 -0.011 0.000 1.032 6 S CA 1.345 59.542 58.200 -0.005 0.000 1.005 6 S CB -0.035 63.164 63.200 -0.003 0.000 0.867 6 S HN 0.236 nan 8.310 nan 0.000 0.449 7 Q N 0.193 119.985 119.800 -0.013 0.000 2.124 7 Q HA -0.035 3.449 4.340 -1.428 0.000 0.202 7 Q C 2.317 178.299 176.000 -0.030 0.000 0.977 7 Q CA 1.521 57.313 55.803 -0.018 0.000 0.850 7 Q CB -0.300 28.428 28.738 -0.017 0.000 0.901 7 Q HN 0.533 nan 8.270 nan 0.000 0.429 8 L N 0.554 121.756 121.223 -0.034 0.000 2.056 8 L HA -0.205 3.279 4.340 -1.428 0.000 0.207 8 L C 2.272 179.101 176.870 -0.069 0.000 1.078 8 L CA 1.246 56.053 54.840 -0.055 0.000 0.749 8 L CB -0.345 41.685 42.059 -0.047 0.000 0.901 8 L HN 0.144 nan 8.230 nan 0.000 0.433 9 K N 0.015 120.390 120.400 -0.043 0.000 2.103 9 K HA -0.212 3.252 4.320 -1.428 0.000 0.207 9 K C 2.164 178.739 176.600 -0.041 0.000 1.048 9 K CA 1.283 57.547 56.287 -0.037 0.000 0.930 9 K CB -0.054 32.439 32.500 -0.011 0.000 0.716 9 K HN 0.039 nan 8.250 nan 0.000 0.444 10 K N 0.776 121.157 120.400 -0.032 0.000 2.057 10 K HA 0.001 3.464 4.320 -1.428 0.000 0.206 10 K C 1.944 178.524 176.600 -0.034 0.000 1.050 10 K CA 1.359 57.633 56.287 -0.022 0.000 0.935 10 K CB -0.059 32.433 32.500 -0.013 0.000 0.715 10 K HN 0.077 nan 8.250 nan 0.000 0.439 11 M N 0.140 119.705 119.600 -0.058 0.000 2.108 11 M HA -0.143 3.480 4.480 -1.428 0.000 0.261 11 M C 1.434 177.653 176.300 -0.135 0.000 1.066 11 M CA 1.445 56.700 55.300 -0.074 0.000 1.107 11 M CB -0.159 32.385 32.600 -0.093 0.000 1.356 11 M HN 0.038 nan 8.290 nan 0.000 0.406 12 V N -2.021 117.746 119.914 -0.245 0.000 3.252 12 V HA 0.146 3.409 4.120 -1.428 0.000 0.350 12 V C 1.641 177.688 176.094 -0.077 0.000 1.329 12 V CA 0.414 62.445 62.300 -0.448 0.000 1.258 12 V CB -1.169 30.186 31.823 -0.779 0.000 1.208 12 V HN 0.433 nan 8.190 nan 0.000 0.462 13 S N 0.516 116.215 115.700 -0.002 0.000 2.419 13 S HA -0.152 3.462 4.470 -1.428 0.000 0.235 13 S C 1.622 176.278 174.600 0.092 0.000 1.019 13 S CA 1.137 59.363 58.200 0.042 0.000 0.982 13 S CB -0.421 62.797 63.200 0.030 0.000 0.789 13 S HN 0.614 nan 8.310 nan 0.000 0.490 14 K N 0.085 120.585 120.400 0.165 0.000 2.374 14 K HA 0.267 3.730 4.320 -1.428 0.000 0.196 14 K C -0.482 176.236 176.600 0.197 0.000 1.023 14 K CA -0.139 56.241 56.287 0.155 0.000 1.103 14 K CB -0.147 32.432 32.500 0.132 0.000 0.848 14 K HN 0.442 nan 8.250 nan 0.000 0.528 15 Y N 1.589 121.888 120.300 -0.003 0.000 2.357 15 Y HA 0.011 3.700 4.550 -1.434 0.000 0.340 15 Y C 1.678 177.514 175.900 -0.107 0.000 1.260 15 Y CA -0.218 57.873 58.100 -0.015 0.000 1.425 15 Y CB 0.658 39.147 38.460 0.048 0.000 1.326 15 Y HN -0.244 nan 8.280 nan 0.000 0.580 16 K N 1.154 121.464 120.400 -0.151 0.000 2.186 16 K HA -0.010 3.453 4.320 -1.428 0.000 0.202 16 K C -0.667 175.532 176.600 -0.667 0.000 1.052 16 K CA 0.981 56.947 56.287 -0.536 0.000 0.965 16 K CB 0.021 31.950 32.500 -0.951 0.000 0.746 16 K HN 0.569 nan 8.250 nan 0.000 0.457 17 Y N 0.667 121.081 120.300 0.189 0.000 2.787 17 Y HA 0.349 4.051 4.550 -1.413 0.000 0.352 17 Y C 1.049 177.076 175.900 0.211 0.000 1.027 17 Y CA -0.747 57.464 58.100 0.184 0.000 1.219 17 Y CB 0.670 39.257 38.460 0.211 0.000 1.110 17 Y HN -0.156 nan 8.280 nan 0.000 0.614 18 R N 0.054 120.691 120.500 0.228 0.000 2.061 18 R HA -0.108 3.375 4.340 -1.428 0.000 0.230 18 R C 0.924 177.304 176.300 0.133 0.000 1.140 18 R CA 1.710 57.904 56.100 0.156 0.000 0.940 18 R CB 0.026 30.380 30.300 0.089 0.000 0.839 18 R HN 0.429 nan 8.270 nan 0.000 0.429 19 D N 0.952 121.429 120.400 0.128 0.000 2.144 19 D HA -0.120 3.663 4.640 -1.428 0.000 0.199 19 D C 2.022 178.402 176.300 0.134 0.000 0.984 19 D CA 1.032 55.097 54.000 0.108 0.000 0.834 19 D CB -0.090 40.767 40.800 0.095 0.000 0.955 19 D HN 0.167 nan 8.370 nan 0.000 0.465 20 L N 0.502 121.832 121.223 0.178 0.000 2.083 20 L HA -0.142 3.341 4.340 -1.428 0.000 0.209 20 L C 2.465 179.485 176.870 0.249 0.000 1.083 20 L CA 1.060 56.009 54.840 0.181 0.000 0.752 20 L CB -0.478 41.663 42.059 0.136 0.000 0.899 20 L HN 0.012 nan 8.230 nan 0.000 0.433 21 T N -0.829 113.904 114.554 0.298 0.000 2.812 21 T HA -0.111 3.382 4.350 -1.428 0.000 0.264 21 T C 2.012 176.790 174.700 0.132 0.000 1.042 21 T CA 1.057 63.350 62.100 0.322 0.000 1.140 21 T CB -0.072 68.991 68.868 0.324 0.000 0.870 21 T HN 0.034 nan 8.240 nan 0.000 0.445 22 V N 1.593 121.556 119.914 0.081 0.000 2.295 22 V HA -0.169 3.094 4.120 -1.428 0.000 0.246 22 V C 2.639 178.765 176.094 0.053 0.000 1.049 22 V CA 1.730 64.049 62.300 0.032 0.000 1.024 22 V CB -0.553 31.283 31.823 0.021 0.000 0.648 22 V HN 0.249 nan 8.190 nan 0.000 0.447 23 R N 0.676 121.225 120.500 0.082 0.000 2.083 23 R HA -0.214 3.269 4.340 -1.428 0.000 0.237 23 R C 2.223 178.578 176.300 0.092 0.000 1.137 23 R CA 2.136 58.284 56.100 0.081 0.000 0.951 23 R CB -0.573 29.783 30.300 0.093 0.000 0.851 23 R HN 0.520 nan 8.270 nan 0.000 0.434 24 E N -0.941 119.341 120.200 0.137 0.000 2.150 24 E HA -0.094 3.399 4.350 -1.428 0.000 0.193 24 E C 1.620 178.270 176.600 0.083 0.000 0.985 24 E CA 1.928 58.418 56.400 0.150 0.000 0.814 24 E CB -0.267 29.600 29.700 0.279 0.000 0.752 24 E HN 0.377 nan 8.360 nan 0.000 0.466 25 T N -0.315 114.263 114.554 0.040 0.000 2.777 25 T HA -0.106 3.387 4.350 -1.428 0.000 0.266 25 T C 1.858 176.567 174.700 0.015 0.000 1.040 25 T CA 1.314 63.412 62.100 -0.004 0.000 1.141 25 T CB -0.312 68.531 68.868 -0.041 0.000 0.868 25 T HN 0.009 nan 8.240 nan 0.000 0.444 26 V N 2.658 122.585 119.914 0.021 0.000 2.287 26 V HA -0.204 3.059 4.120 -1.428 0.000 0.248 26 V C 2.460 178.570 176.094 0.026 0.000 1.053 26 V CA 1.540 63.851 62.300 0.018 0.000 1.027 26 V CB -0.616 31.218 31.823 0.019 0.000 0.646 26 V HN 0.469 nan 8.190 nan 0.000 0.447 27 N N 0.178 118.903 118.700 0.041 0.000 2.104 27 N HA -0.144 3.739 4.740 -1.428 0.000 0.190 27 N C 1.778 177.322 175.510 0.056 0.000 1.024 27 N CA 1.545 54.621 53.050 0.043 0.000 0.853 27 N CB -0.535 37.988 38.487 0.061 0.000 1.008 27 N HN 0.373 nan 8.380 nan 0.000 0.424 28 V N 2.828 122.796 119.914 0.090 0.000 2.307 28 V HA -0.170 3.093 4.120 -1.428 0.000 0.245 28 V C 2.303 178.490 176.094 0.156 0.000 1.045 28 V CA 1.386 63.785 62.300 0.166 0.000 1.024 28 V CB -0.598 31.300 31.823 0.125 0.000 0.651 28 V HN 0.358 nan 8.190 nan 0.000 0.449 29 I N -1.854 118.761 120.570 0.075 0.000 2.614 29 I HA -0.134 3.179 4.170 -1.428 0.000 0.258 29 I C 2.152 178.283 176.117 0.023 0.000 1.189 29 I CA 1.663 62.995 61.300 0.052 0.000 1.462 29 I CB -0.980 37.031 38.000 0.018 0.000 1.092 29 I HN 0.196 nan 8.210 nan 0.000 0.442 30 T N 1.733 116.288 114.554 0.002 0.000 2.851 30 T HA -0.015 3.478 4.350 -1.428 0.000 0.262 30 T C 1.772 176.421 174.700 -0.085 0.000 1.043 30 T CA 1.423 63.505 62.100 -0.031 0.000 1.140 30 T CB -0.153 68.699 68.868 -0.027 0.000 0.872 30 T HN 0.301 nan 8.240 nan 0.000 0.446 31 L N -0.203 120.931 121.223 -0.148 0.000 2.209 31 L HA 0.224 3.707 4.340 -1.428 0.000 0.207 31 L C -0.343 176.186 176.870 -0.567 0.000 1.094 31 L CA 1.220 55.834 54.840 -0.376 0.000 0.790 31 L CB -0.192 41.558 42.059 -0.514 0.000 0.932 31 L HN 0.196 nan 8.230 nan 0.000 0.447 32 Y N 0.281 120.577 120.300 -0.007 0.000 2.854 32 Y HA 0.310 4.000 4.550 -1.433 0.000 0.330 32 Y C 1.226 177.119 175.900 -0.011 0.000 1.037 32 Y CA -0.723 57.373 58.100 -0.007 0.000 1.263 32 Y CB 0.318 38.773 38.460 -0.008 0.000 1.120 32 Y HN -0.018 nan 8.280 nan 0.000 0.532 33 K N 0.293 120.729 120.400 0.061 0.000 2.442 33 K HA -0.137 3.326 4.320 -1.428 0.000 0.199 33 K C 0.121 176.748 176.600 0.044 0.000 1.044 33 K CA 1.229 57.537 56.287 0.035 0.000 0.941 33 K CB 0.221 32.726 32.500 0.009 0.000 0.759 33 K HN 0.585 nan 8.250 nan 0.000 0.472 34 D N 0.236 120.679 120.400 0.071 0.000 2.402 34 D HA 0.102 3.885 4.640 -1.428 0.000 0.216 34 D C -0.118 176.200 176.300 0.030 0.000 1.128 34 D CA 0.189 54.215 54.000 0.044 0.000 0.833 34 D CB 0.492 41.319 40.800 0.046 0.000 0.971 34 D HN 0.098 nan 8.370 nan 0.000 0.503 35 L N 1.148 122.398 121.223 0.045 0.000 2.307 35 L HA 0.369 3.852 4.340 -1.428 0.000 0.284 35 L C 0.138 177.003 176.870 -0.008 0.000 1.023 35 L CA -0.399 54.445 54.840 0.007 0.000 0.810 35 L CB 1.611 43.682 42.059 0.020 0.000 1.231 35 L HN -0.429 nan 8.230 nan 0.000 0.423 36 K N 4.579 124.954 120.400 -0.041 0.000 2.316 36 K HA 0.519 3.982 4.320 -1.428 0.000 0.251 36 K C -2.613 173.942 176.600 -0.074 0.000 0.934 36 K CA -1.735 54.524 56.287 -0.046 0.000 0.802 36 K CB 2.362 34.836 32.500 -0.044 0.000 1.171 36 K HN 0.262 nan 8.250 nan 0.000 0.426 37 P HA 0.203 nan 4.420 nan 0.000 0.286 37 P C -0.859 176.392 177.300 -0.081 0.000 1.269 37 P CA -0.426 62.623 63.100 -0.084 0.000 0.787 37 P CB 1.138 32.798 31.700 -0.068 0.000 0.920 38 V N 4.380 124.232 119.914 -0.103 0.000 2.760 38 V HA 0.252 3.515 4.120 -1.428 0.000 0.309 38 V C -0.175 175.887 176.094 -0.052 0.000 1.077 38 V CA -0.893 61.359 62.300 -0.080 0.000 0.910 38 V CB 2.290 34.051 31.823 -0.103 0.000 1.008 38 V HN 0.398 nan 8.190 nan 0.000 0.424 39 L N 3.995 125.216 121.223 -0.005 0.000 2.265 39 L HA 0.806 4.289 4.340 -1.428 0.000 0.288 39 L C -0.609 176.317 176.870 0.093 0.000 1.058 39 L CA 0.870 55.741 54.840 0.053 0.000 0.809 39 L CB 0.817 42.902 42.059 0.043 0.000 1.179 39 L HN 0.879 nan 8.230 nan 0.000 0.429 40 D N 1.646 122.162 120.400 0.193 0.000 2.615 40 D HA 0.514 4.297 4.640 -1.428 0.000 0.267 40 D C -1.320 175.209 176.300 0.381 0.000 1.236 40 D CA -0.249 53.905 54.000 0.256 0.000 0.839 40 D CB 1.966 42.911 40.800 0.242 0.000 1.380 40 D HN 0.506 nan 8.370 nan 0.000 0.433 41 S N 0.491 116.364 115.700 0.287 0.000 2.499 41 S HA 0.354 3.967 4.470 -1.428 0.000 0.279 41 S C -0.576 174.080 174.600 0.093 0.000 1.219 41 S CA -0.755 57.548 58.200 0.173 0.000 1.062 41 S CB 0.557 63.807 63.200 0.082 0.000 0.978 41 S HN 0.469 nan 8.310 nan 0.000 0.489 42 Y N 3.152 123.224 120.300 -0.380 0.000 2.504 42 Y HA 0.485 4.180 4.550 -1.426 0.000 0.339 42 Y C 1.301 176.950 175.900 -0.419 0.000 0.974 42 Y CA 0.246 57.850 58.100 -0.826 0.000 1.232 42 Y CB -0.231 37.440 38.460 -1.314 0.000 1.108 42 Y HN 1.159 nan 8.280 nan 0.000 0.509 43 G N 3.574 112.157 108.800 -0.361 0.000 4.148 43 G HA2 -0.345 2.758 3.960 -1.428 0.000 0.221 43 G HA3 -0.345 2.758 3.960 -1.428 0.000 0.221 43 G C 0.325 175.100 174.900 -0.209 0.000 1.373 43 G CA 0.613 45.492 45.100 -0.369 0.000 0.940 43 G HN 0.622 nan 8.290 nan 0.000 0.610 49 S N -0.014 115.680 115.700 -0.010 0.000 2.496 49 S HA 0.182 3.795 4.470 -1.428 0.000 0.224 49 S C 1.342 175.944 174.600 0.003 0.000 0.996 49 S CA 0.407 58.606 58.200 -0.002 0.000 0.927 49 S CB 0.197 63.390 63.200 -0.012 0.000 0.774 49 S HN 0.164 nan 8.310 nan 0.000 0.524 50 R N 3.187 123.678 120.500 -0.015 0.000 4.164 50 R HA 0.232 3.715 4.340 -1.428 0.000 0.195 50 R C -0.680 175.649 176.300 0.049 0.000 1.712 50 R CA -0.059 56.035 56.100 -0.011 0.000 1.457 50 R CB -0.792 29.462 30.300 -0.078 0.000 1.387 50 R HN 0.456 nan 8.270 nan 0.000 0.785 51 E N 2.849 123.101 120.200 0.087 0.000 2.290 51 E HA 0.174 3.667 4.350 -1.428 0.000 0.277 51 E C -0.461 176.274 176.600 0.226 0.000 1.035 51 E CA 0.086 56.578 56.400 0.152 0.000 0.873 51 E CB 1.027 30.803 29.700 0.126 0.000 1.029 51 E HN 0.360 nan 8.360 nan 0.000 0.419 52 L N 2.465 123.885 121.223 0.329 0.000 2.465 52 L HA 0.445 3.928 4.340 -1.428 0.000 0.257 52 L C -0.516 176.604 176.870 0.416 0.000 0.988 52 L CA -0.945 54.161 54.840 0.443 0.000 0.827 52 L CB 2.188 44.523 42.059 0.460 0.000 1.397 52 L HN 0.470 nan 8.230 nan 0.000 0.410 53 M N 2.960 122.770 119.600 0.349 0.000 2.216 53 M HA 0.354 3.977 4.480 -1.428 0.000 0.356 53 M C -0.866 175.471 176.300 0.061 0.000 1.205 53 M CA 0.026 55.394 55.300 0.113 0.000 1.122 53 M CB 0.847 33.415 32.600 -0.054 0.000 1.571 53 M HN 0.728 nan 8.290 nan 0.000 0.464 54 N N 4.253 122.861 118.700 -0.152 0.000 2.357 54 N HA 0.526 4.409 4.740 -1.428 0.000 0.284 54 N C -2.090 173.235 175.510 -0.308 0.000 1.236 54 N CA -0.899 51.930 53.050 -0.368 0.000 0.774 54 N CB 1.236 39.098 38.487 -1.041 0.000 1.534 54 N HN 0.704 nan 8.380 nan 0.000 0.478 55 L N 0.930 121.979 121.223 -0.291 0.000 2.276 55 L HA 0.508 3.991 4.340 -1.428 0.000 0.286 55 L C -0.487 176.247 176.870 -0.227 0.000 1.024 55 L CA -0.529 54.187 54.840 -0.206 0.000 0.826 55 L CB 1.259 43.225 42.059 -0.154 0.000 1.211 55 L HN 0.629 nan 8.230 nan 0.000 0.422 56 T N 1.827 116.263 114.554 -0.198 0.000 2.856 56 T HA 0.861 4.354 4.350 -1.428 0.000 0.283 56 T C 0.308 174.945 174.700 -0.104 0.000 1.008 56 T CA -0.216 61.779 62.100 -0.174 0.000 0.997 56 T CB 2.260 71.008 68.868 -0.201 0.000 0.992 56 T HN 0.925 nan 8.240 nan 0.000 0.454 57 G N 1.621 110.372 108.800 -0.081 0.000 2.403 57 G HA2 0.405 3.508 3.960 -1.428 0.000 0.223 57 G HA3 0.405 3.508 3.960 -1.428 0.000 0.223 57 G C -0.731 174.148 174.900 -0.034 0.000 1.287 57 G CA -0.081 44.991 45.100 -0.047 0.000 0.982 57 G HN 1.053 nan 8.290 nan 0.000 0.471 58 T N -1.370 113.176 114.554 -0.012 0.000 2.916 58 T HA 0.769 4.262 4.350 -1.428 0.000 0.292 58 T C -0.153 174.554 174.700 0.012 0.000 1.055 58 T CA -0.185 61.915 62.100 0.001 0.000 1.009 58 T CB 1.803 70.681 68.868 0.017 0.000 1.118 58 T HN 1.600 nan 8.240 nan 0.000 0.497 59 I N -1.003 119.576 120.570 0.015 0.000 2.569 59 I HA 0.673 3.986 4.170 -1.428 0.000 0.296 59 I C -2.926 173.243 176.117 0.087 0.000 1.028 59 I CA -3.235 58.073 61.300 0.013 0.000 1.082 59 I CB 2.630 40.560 38.000 -0.117 0.000 1.264 59 I HN 0.364 nan 8.210 nan 0.000 0.429 60 P HA 0.205 nan 4.420 nan 0.000 0.282 60 P C -0.802 176.588 177.300 0.150 0.000 1.274 60 P CA -0.142 63.039 63.100 0.136 0.000 0.770 60 P CB 1.680 33.459 31.700 0.133 0.000 0.867 61 V N 6.474 126.493 119.914 0.175 0.000 2.443 61 V HA 0.327 3.590 4.120 -1.428 0.000 0.293 61 V C -2.089 174.157 176.094 0.254 0.000 1.021 61 V CA -2.152 60.271 62.300 0.203 0.000 0.848 61 V CB 2.143 34.101 31.823 0.224 0.000 0.998 61 V HN 0.519 nan 8.190 nan 0.000 0.424 62 P HA 0.283 nan 4.420 nan 0.000 0.276 62 P C -1.543 175.967 177.300 0.351 0.000 1.230 62 P CA -0.129 63.109 63.100 0.231 0.000 0.776 62 P CB 0.949 32.735 31.700 0.144 0.000 0.888 63 Y N 3.423 123.866 120.300 0.238 0.000 2.348 63 Y HA 0.242 3.935 4.550 -1.428 0.000 0.321 63 Y C 0.263 176.302 175.900 0.233 0.000 1.163 63 Y CA -0.667 57.560 58.100 0.211 0.000 1.070 63 Y CB 1.310 39.870 38.460 0.167 0.000 1.250 63 Y HN 0.351 nan 8.280 nan 0.000 0.425 64 R N 4.126 124.370 120.500 -0.427 0.000 3.516 64 R HA -0.210 3.273 4.340 -1.428 0.000 0.271 64 R C 0.981 177.233 176.300 -0.080 0.000 1.098 64 R CA 1.382 57.276 56.100 -0.343 0.000 0.732 64 R CB -1.945 28.050 30.300 -0.508 0.000 1.152 64 R HN 1.783 nan 8.270 nan 0.000 0.455 65 G N -1.554 107.234 108.800 -0.021 0.000 2.225 65 G HA2 -0.355 2.748 3.960 -1.428 0.000 0.254 65 G HA3 -0.355 2.748 3.960 -1.428 0.000 0.254 65 G C 0.100 175.008 174.900 0.013 0.000 0.988 65 G CA 0.482 45.583 45.100 0.002 0.000 0.625 65 G HN 0.512 nan 8.290 nan 0.000 0.527 66 N N -0.237 118.490 118.700 0.045 0.000 2.328 66 N HA 0.659 4.542 4.740 -1.428 0.000 0.299 66 N C -0.742 174.728 175.510 -0.067 0.000 1.179 66 N CA -0.207 52.799 53.050 -0.072 0.000 0.793 66 N CB 1.561 39.910 38.487 -0.230 0.000 1.366 66 N HN 0.051 nan 8.380 nan 0.000 0.493 67 T N 1.394 115.845 114.554 -0.171 0.000 2.749 67 T HA 0.377 3.870 4.350 -1.428 0.000 0.287 67 T C -0.907 173.667 174.700 -0.209 0.000 0.970 67 T CA -0.108 61.954 62.100 -0.063 0.000 0.980 67 T CB -0.176 68.682 68.868 -0.016 0.000 0.924 67 T HN 0.214 nan 8.240 nan 0.000 0.456 68 Y N 1.931 122.283 120.300 0.087 0.000 2.457 68 Y HA 0.387 4.080 4.550 -1.430 0.000 0.333 68 Y C 0.940 176.867 175.900 0.044 0.000 1.119 68 Y CA -1.234 56.903 58.100 0.062 0.000 1.143 68 Y CB 1.098 39.594 38.460 0.061 0.000 1.230 68 Y HN 0.460 nan 8.280 nan 0.000 0.469 69 N N 3.259 122.061 118.700 0.170 0.000 2.589 69 N HA 0.214 4.098 4.740 -1.428 0.000 0.232 69 N C -1.051 174.503 175.510 0.072 0.000 1.015 69 N CA -0.167 52.941 53.050 0.098 0.000 0.931 69 N CB 0.755 39.278 38.487 0.060 0.000 1.150 69 N HN 0.410 nan 8.380 nan 0.000 0.512 70 I N 4.021 124.624 120.570 0.054 0.000 2.396 70 I HA 0.179 3.492 4.170 -1.428 0.000 0.289 70 I C -1.861 174.240 176.117 -0.027 0.000 1.056 70 I CA -2.468 58.819 61.300 -0.023 0.000 1.365 70 I CB 0.484 38.444 38.000 -0.067 0.000 1.407 70 I HN 0.113 nan 8.210 nan 0.000 0.509 71 P HA 0.359 nan 4.420 nan 0.000 0.282 71 P C -0.688 176.590 177.300 -0.037 0.000 1.274 71 P CA -0.074 63.001 63.100 -0.041 0.000 0.770 71 P CB 1.047 32.720 31.700 -0.045 0.000 0.867 72 I N 0.695 121.249 120.570 -0.026 0.000 3.174 72 I HA 0.744 4.057 4.170 -1.428 0.000 0.313 72 I C -1.429 174.659 176.117 -0.048 0.000 1.155 72 I CA -1.295 60.003 61.300 -0.004 0.000 0.977 72 I CB 2.397 40.409 38.000 0.021 0.000 1.248 72 I HN 0.329 nan 8.210 nan 0.000 0.453 73 C N 4.554 123.833 119.300 -0.036 0.000 2.505 73 C HA 0.646 4.249 4.460 -1.428 0.000 0.342 73 C C -0.903 173.982 174.990 -0.175 0.000 1.121 73 C CA -0.444 58.470 59.018 -0.174 0.000 1.306 73 C CB 0.481 28.098 27.740 -0.205 0.000 1.897 73 C HN 0.745 nan 8.230 nan 0.000 0.446 74 L N 5.567 126.628 121.223 -0.269 0.000 2.295 74 L HA 0.443 3.926 4.340 -1.428 0.000 0.281 74 L C -0.803 175.910 176.870 -0.261 0.000 1.018 74 L CA -0.254 54.467 54.840 -0.197 0.000 0.841 74 L CB 0.758 42.724 42.059 -0.156 0.000 1.218 74 L HN 0.676 nan 8.230 nan 0.000 0.424 75 W N 4.770 125.990 121.300 -0.133 0.000 2.335 75 W HA 0.441 4.239 4.660 -1.435 0.000 0.306 75 W C -0.283 176.162 176.519 -0.123 0.000 1.216 75 W CA -0.354 56.897 57.345 -0.157 0.000 1.237 75 W CB 0.823 30.089 29.460 -0.324 0.000 1.243 75 W HN 0.268 nan 8.180 nan 0.000 0.493 76 L N 5.718 127.046 121.223 0.176 0.000 2.257 76 L HA 0.356 3.839 4.340 -1.428 0.000 0.290 76 L C 0.322 177.331 176.870 0.232 0.000 1.044 76 L CA -0.796 54.126 54.840 0.138 0.000 0.810 76 L CB 0.096 42.197 42.059 0.069 0.000 1.193 76 L HN 0.291 nan 8.230 nan 0.000 0.425 77 L N 2.765 124.065 121.223 0.130 0.000 2.476 77 L HA 0.023 3.506 4.340 -1.428 0.000 0.264 77 L C 1.507 178.215 176.870 -0.270 0.000 1.224 77 L CA -0.341 54.492 54.840 -0.011 0.000 0.821 77 L CB 0.511 42.572 42.059 0.003 0.000 1.101 77 L HN 0.701 nan 8.230 nan 0.000 0.488 78 D N -0.836 119.239 120.400 -0.542 0.000 2.392 78 D HA -0.132 3.652 4.640 -1.428 0.000 0.228 78 D C 1.184 177.268 176.300 -0.360 0.000 1.003 78 D CA 1.122 54.538 54.000 -0.973 0.000 0.917 78 D CB -0.287 40.142 40.800 -0.619 0.000 0.890 78 D HN 0.738 nan 8.370 nan 0.000 0.532 79 T N -3.761 110.749 114.554 -0.073 0.000 3.092 79 T HA 0.058 3.551 4.350 -1.428 0.000 0.258 79 T C 0.420 175.353 174.700 0.388 0.000 1.031 79 T CA -0.817 61.400 62.100 0.195 0.000 0.925 79 T CB -0.729 68.236 68.868 0.161 0.000 1.036 79 T HN 0.091 nan 8.240 nan 0.000 0.544 80 Y N 4.324 124.758 120.300 0.223 0.000 2.597 80 Y HA 0.239 3.931 4.550 -1.431 0.000 0.336 80 Y C -1.600 174.499 175.900 0.332 0.000 1.216 80 Y CA -1.692 56.541 58.100 0.223 0.000 1.463 80 Y CB 1.169 39.753 38.460 0.205 0.000 1.303 80 Y HN -0.019 nan 8.280 nan 0.000 0.576 81 P HA -0.026 nan 4.420 nan 0.000 0.257 81 P C 0.203 177.185 177.300 -0.529 0.000 1.281 81 P CA 0.854 63.179 63.100 -1.292 0.000 0.826 81 P CB -0.030 31.017 31.700 -1.088 0.000 1.237 82 Y N -0.119 119.996 120.300 -0.308 0.000 2.439 82 Y HA 0.039 3.756 4.550 -1.388 0.000 0.292 82 Y C 1.174 177.111 175.900 0.061 0.000 1.130 82 Y CA 0.607 58.645 58.100 -0.103 0.000 1.254 82 Y CB -0.139 38.195 38.460 -0.211 0.000 1.000 82 Y HN 0.003 nan 8.280 nan 0.000 0.554 83 N N 0.278 119.019 118.700 0.068 0.000 2.272 83 N HA 0.256 4.139 4.740 -1.428 0.000 0.305 83 N C -2.868 172.354 175.510 -0.481 0.000 1.103 83 N CA -1.947 51.061 53.050 -0.070 0.000 0.791 83 N CB 1.665 40.148 38.487 -0.007 0.000 1.356 83 N HN -0.183 nan 8.380 nan 0.000 0.486 84 P HA 0.233 nan 4.420 nan 0.000 0.274 84 P C -2.613 174.362 177.300 -0.543 0.000 1.237 84 P CA -0.861 61.495 63.100 -1.241 0.000 0.793 84 P CB 0.074 31.308 31.700 -0.776 0.000 0.977 85 P HA 0.276 nan 4.420 nan 0.000 0.276 85 P C -0.539 176.667 177.300 -0.156 0.000 1.244 85 P CA -0.187 62.797 63.100 -0.193 0.000 0.801 85 P CB 0.485 32.076 31.700 -0.181 0.000 1.006 86 I N 1.771 122.301 120.570 -0.066 0.000 2.312 86 I HA 0.181 3.494 4.170 -1.428 0.000 0.290 86 I C 0.131 176.175 176.117 -0.123 0.000 1.008 86 I CA -0.187 61.041 61.300 -0.120 0.000 1.226 86 I CB 0.197 38.164 38.000 -0.056 0.000 1.371 86 I HN 0.304 nan 8.210 nan 0.000 0.468 87 C N 6.272 125.387 119.300 -0.309 0.000 2.382 87 C HA 0.719 4.322 4.460 -1.428 0.000 0.327 87 C C -0.310 174.404 174.990 -0.459 0.000 1.250 87 C CA -0.893 57.981 59.018 -0.239 0.000 1.707 87 C CB 0.078 27.742 27.740 -0.127 0.000 2.272 87 C HN 0.489 nan 8.230 nan 0.000 0.506 88 F N 0.710 120.688 119.950 0.047 0.000 2.576 88 F HA 0.589 4.263 4.527 -1.421 0.000 0.313 88 F C -0.067 175.752 175.800 0.032 0.000 1.078 88 F CA -0.883 57.155 58.000 0.063 0.000 0.921 88 F CB 1.393 40.446 39.000 0.088 0.000 1.232 88 F HN 0.238 nan 8.300 nan 0.000 0.459 89 V N 2.924 122.979 119.914 0.234 0.000 2.465 89 V HA 0.372 3.635 4.120 -1.428 0.000 0.279 89 V C -0.334 175.805 176.094 0.075 0.000 1.045 89 V CA -0.850 61.493 62.300 0.071 0.000 0.938 89 V CB 1.322 33.125 31.823 -0.034 0.000 0.986 89 V HN 0.482 nan 8.190 nan 0.000 0.467 90 K N 5.733 126.140 120.400 0.012 0.000 2.562 90 K HA 0.362 3.825 4.320 -1.428 0.000 0.206 90 K C -2.592 173.980 176.600 -0.047 0.000 1.033 90 K CA -1.850 54.431 56.287 -0.010 0.000 1.029 90 K CB 1.184 33.675 32.500 -0.016 0.000 1.393 90 K HN 0.427 nan 8.250 nan 0.000 0.539 91 P HA -0.053 nan 4.420 nan 0.000 0.267 91 P C 0.367 177.622 177.300 -0.075 0.000 1.200 91 P CA 0.127 63.170 63.100 -0.095 0.000 0.772 91 P CB 0.588 32.206 31.700 -0.137 0.000 0.855 92 T N -1.422 113.089 114.554 -0.072 0.000 2.801 92 T HA 0.095 3.588 4.350 -1.428 0.000 0.324 92 T C 1.649 176.315 174.700 -0.057 0.000 1.088 92 T CA 0.255 62.324 62.100 -0.052 0.000 0.975 92 T CB -0.576 68.269 68.868 -0.038 0.000 1.316 92 T HN 0.445 nan 8.240 nan 0.000 0.533 93 S N -0.057 115.618 115.700 -0.042 0.000 2.428 93 S HA -0.082 3.532 4.470 -1.428 0.000 0.230 93 S C 2.037 176.610 174.600 -0.044 0.000 1.014 93 S CA 0.861 59.037 58.200 -0.039 0.000 0.957 93 S CB -0.953 62.231 63.200 -0.025 0.000 0.784 93 S HN 0.915 nan 8.310 nan 0.000 0.499 94 S N 0.306 115.980 115.700 -0.043 0.000 2.535 94 S HA 0.394 4.007 4.470 -1.428 0.000 0.214 94 S C 0.553 175.109 174.600 -0.073 0.000 0.980 94 S CA -0.502 57.674 58.200 -0.039 0.000 0.907 94 S CB -0.435 62.755 63.200 -0.015 0.000 0.790 94 S HN 0.445 nan 8.310 nan 0.000 0.510 95 M N 1.531 121.066 119.600 -0.108 0.000 2.573 95 M HA 0.493 4.117 4.480 -1.428 0.000 0.309 95 M C -0.747 175.380 176.300 -0.288 0.000 1.202 95 M CA -0.183 55.004 55.300 -0.189 0.000 0.975 95 M CB 2.006 34.511 32.600 -0.159 0.000 1.600 95 M HN -0.062 nan 8.290 nan 0.000 0.479 96 T N 1.243 115.482 114.554 -0.526 0.000 2.912 96 T HA 0.544 4.037 4.350 -1.428 0.000 0.299 96 T C -0.330 173.979 174.700 -0.652 0.000 1.052 96 T CA -0.684 61.033 62.100 -0.638 0.000 0.996 96 T CB 1.386 69.682 68.868 -0.952 0.000 1.070 96 T HN 0.453 nan 8.240 nan 0.000 0.465 97 I N 2.457 122.828 120.570 -0.332 0.000 2.648 97 I HA 0.168 3.481 4.170 -1.428 0.000 0.284 97 I C 0.549 176.628 176.117 -0.063 0.000 1.153 97 I CA -0.140 61.060 61.300 -0.167 0.000 1.426 97 I CB 0.485 38.456 38.000 -0.049 0.000 1.381 97 I HN 0.311 nan 8.210 nan 0.000 0.571 98 K N 5.607 126.033 120.400 0.042 0.000 2.296 98 K HA 0.218 3.681 4.320 -1.428 0.000 0.257 98 K C -0.587 176.084 176.600 0.118 0.000 1.088 98 K CA -0.345 56.075 56.287 0.221 0.000 0.980 98 K CB 0.288 32.933 32.500 0.241 0.000 1.430 98 K HN 0.516 nan 8.250 nan 0.000 0.441 99 T N 2.124 116.746 114.554 0.114 0.000 2.902 99 T HA 0.431 3.924 4.350 -1.428 0.000 0.301 99 T C 0.409 175.135 174.700 0.042 0.000 1.012 99 T CA 0.531 62.672 62.100 0.069 0.000 1.151 99 T CB 0.832 69.734 68.868 0.056 0.000 0.946 99 T HN 0.758 nan 8.240 nan 0.000 0.542 100 G N 1.690 110.503 108.800 0.022 0.000 2.578 100 G HA2 0.328 3.431 3.960 -1.428 0.000 0.302 100 G HA3 0.328 3.431 3.960 -1.428 0.000 0.302 100 G C 0.479 175.338 174.900 -0.069 0.000 1.243 100 G CA -0.526 44.569 45.100 -0.008 0.000 0.843 100 G HN 0.522 nan 8.290 nan 0.000 0.486 101 K N -0.763 119.568 120.400 -0.115 0.000 2.063 101 K HA -0.114 3.349 4.320 -1.428 0.000 0.208 101 K C 1.299 177.657 176.600 -0.404 0.000 1.048 101 K CA 1.755 57.862 56.287 -0.301 0.000 0.928 101 K CB -0.175 32.084 32.500 -0.402 0.000 0.713 101 K HN 0.497 nan 8.250 nan 0.000 0.442 102 H N -1.119 118.002 119.070 0.084 0.000 2.594 102 H HA 0.221 3.921 4.556 -1.426 0.000 0.279 102 H C -0.730 174.756 175.328 0.264 0.000 1.042 102 H CA 0.004 56.155 56.048 0.172 0.000 1.177 102 H CB 0.820 30.692 29.762 0.182 0.000 1.524 102 H HN -0.099 nan 8.280 nan 0.000 0.537 103 V N 2.552 122.614 119.914 0.247 0.000 2.668 103 V HA 0.095 3.358 4.120 -1.428 0.000 0.304 103 V C -0.348 175.837 176.094 0.152 0.000 1.071 103 V CA -1.106 61.349 62.300 0.257 0.000 0.894 103 V CB 2.478 34.416 31.823 0.191 0.000 1.008 103 V HN 0.262 nan 8.190 nan 0.000 0.425 104 D N 4.001 124.538 120.400 0.229 0.000 2.466 104 D HA 0.546 4.329 4.640 -1.428 0.000 0.262 104 D C 1.345 177.730 176.300 0.140 0.000 1.177 104 D CA -0.005 54.076 54.000 0.135 0.000 1.035 104 D CB 1.428 42.343 40.800 0.193 0.000 1.105 104 D HN 0.509 nan 8.370 nan 0.000 0.551 105 A N 0.061 122.944 122.820 0.105 0.000 1.986 105 A HA -0.248 3.215 4.320 -1.428 0.000 0.220 105 A C 1.611 179.262 177.584 0.113 0.000 1.171 105 A CA 1.482 53.574 52.037 0.092 0.000 0.640 105 A CB -0.803 18.239 19.000 0.070 0.000 0.811 105 A HN 0.602 nan 8.150 nan 0.000 0.451 106 N N -1.155 117.645 118.700 0.167 0.000 2.398 106 N HA 0.149 4.032 4.740 -1.428 0.000 0.188 106 N C 1.154 176.826 175.510 0.269 0.000 1.122 106 N CA 1.032 54.199 53.050 0.194 0.000 0.866 106 N CB 0.414 39.047 38.487 0.243 0.000 0.970 106 N HN 0.687 nan 8.380 nan 0.000 0.462 107 G N 1.168 110.120 108.800 0.254 0.000 2.176 107 G HA2 -0.300 2.803 3.960 -1.428 0.000 0.253 107 G HA3 -0.300 2.803 3.960 -1.428 0.000 0.253 107 G C 0.154 175.262 174.900 0.346 0.000 0.979 107 G CA 0.011 45.273 45.100 0.270 0.000 0.641 107 G HN 0.398 nan 8.290 nan 0.000 0.530 108 K N 0.738 121.335 120.400 0.329 0.000 2.412 108 K HA 0.451 3.914 4.320 -1.428 0.000 0.281 108 K C 0.504 177.131 176.600 0.045 0.000 1.027 108 K CA -0.414 55.837 56.287 -0.061 0.000 0.989 108 K CB 0.099 32.544 32.500 -0.093 0.000 0.935 108 K HN 0.298 nan 8.250 nan 0.000 0.475 109 I N 4.706 125.200 120.570 -0.126 0.000 2.396 109 I HA 0.126 3.439 4.170 -1.428 0.000 0.292 109 I C -0.785 175.303 176.117 -0.048 0.000 0.999 109 I CA -0.695 60.655 61.300 0.083 0.000 1.310 109 I CB 0.590 38.646 38.000 0.093 0.000 1.404 109 I HN 0.496 nan 8.210 nan 0.000 0.496 110 Y N 6.555 126.925 120.300 0.117 0.000 2.331 110 Y HA 0.690 4.385 4.550 -1.426 0.000 0.334 110 Y C -0.416 175.621 175.900 0.228 0.000 0.960 110 Y CA -0.653 57.524 58.100 0.128 0.000 1.130 110 Y CB 1.407 39.922 38.460 0.092 0.000 1.164 110 Y HN 0.295 nan 8.280 nan 0.000 0.458 111 L N 4.896 126.291 121.223 0.288 0.000 2.434 111 L HA 0.450 3.933 4.340 -1.428 0.000 0.260 111 L C -2.023 175.002 176.870 0.258 0.000 0.983 111 L CA -2.040 52.944 54.840 0.240 0.000 0.820 111 L CB 2.887 45.007 42.059 0.102 0.000 1.361 111 L HN 0.265 nan 8.230 nan 0.000 0.410 112 P HA -0.190 nan 4.420 nan 0.000 0.216 112 P C 1.258 178.706 177.300 0.247 0.000 1.150 112 P CA 1.132 64.372 63.100 0.234 0.000 0.837 112 P CB 0.112 31.919 31.700 0.179 0.000 0.786 113 Y N -0.105 120.265 120.300 0.116 0.000 2.207 113 Y HA -0.184 3.644 4.550 -1.205 0.000 0.287 113 Y C 2.005 178.057 175.900 0.254 0.000 1.156 113 Y CA 1.436 59.610 58.100 0.123 0.000 1.182 113 Y CB -0.633 37.876 38.460 0.082 0.000 0.979 113 Y HN -0.154 nan 8.280 nan 0.000 0.521 114 L N -1.761 119.714 121.223 0.420 0.000 2.127 114 L HA -0.161 3.322 4.340 -1.428 0.000 0.203 114 L C 2.316 179.353 176.870 0.279 0.000 1.080 114 L CA 1.308 56.366 54.840 0.364 0.000 0.768 114 L CB -0.651 41.527 42.059 0.199 0.000 0.924 114 L HN 0.196 nan 8.230 nan 0.000 0.444 115 H N 1.199 120.361 119.070 0.154 0.000 2.421 115 H HA -0.192 3.508 4.556 -1.426 0.000 0.298 115 H C 1.678 177.068 175.328 0.103 0.000 1.087 115 H CA 1.868 57.984 56.048 0.114 0.000 1.330 115 H CB 0.234 30.063 29.762 0.113 0.000 1.388 115 H HN 0.518 nan 8.280 nan 0.000 0.526 116 E N -0.974 119.237 120.200 0.019 0.000 2.501 116 E HA -0.039 3.455 4.350 -1.428 0.000 0.200 116 E C -0.034 176.540 176.600 -0.043 0.000 1.016 116 E CA -0.590 55.762 56.400 -0.081 0.000 0.921 116 E CB -0.317 29.348 29.700 -0.059 0.000 1.034 116 E HN 0.302 nan 8.360 nan 0.000 0.468 117 W N 3.048 124.251 121.300 -0.162 0.000 2.551 117 W HA -0.073 4.432 4.660 -0.258 0.000 0.336 117 W C -0.512 175.918 176.519 -0.150 0.000 1.158 117 W CA 0.977 58.217 57.345 -0.175 0.000 1.258 117 W CB 0.391 29.804 29.460 -0.078 0.000 1.157 117 W HN 0.082 nan 8.180 nan 0.000 0.562 118 K N 5.361 125.485 120.400 -0.460 0.000 2.615 118 K HA 0.080 3.543 4.320 -1.428 0.000 0.249 118 K C -1.041 175.304 176.600 -0.425 0.000 0.977 118 K CA -0.723 55.403 56.287 -0.268 0.000 0.833 118 K CB 0.859 33.239 32.500 -0.201 0.000 1.208 118 K HN 0.547 nan 8.250 nan 0.000 0.443 119 H N 4.825 123.669 119.070 -0.377 0.000 2.652 119 H HA 0.200 3.883 4.556 -1.454 0.000 0.349 119 H C -1.724 173.409 175.328 -0.325 0.000 1.099 119 H CA -1.168 54.602 56.048 -0.463 0.000 1.417 119 H CB 1.335 30.664 29.762 -0.723 0.000 1.457 119 H HN 0.421 nan 8.280 nan 0.000 0.568 120 P HA 0.021 nan 4.420 nan 0.000 0.261 120 P C 0.449 177.437 177.300 -0.520 0.000 1.268 120 P CA 0.212 62.697 63.100 -1.025 0.000 0.833 120 P CB 0.684 31.804 31.700 -0.966 0.000 1.231 121 Q N 0.439 119.977 119.800 -0.437 0.000 2.124 121 Q HA 0.004 3.487 4.340 -1.428 0.000 0.202 121 Q C 0.717 176.460 176.000 -0.428 0.000 0.977 121 Q CA 1.114 56.703 55.803 -0.358 0.000 0.850 121 Q CB -0.541 28.002 28.738 -0.324 0.000 0.901 121 Q HN 0.200 nan 8.270 nan 0.000 0.429 122 S N 1.225 116.512 115.700 -0.688 0.000 2.508 122 S HA 0.447 4.060 4.470 -1.428 0.000 0.284 122 S C -0.645 173.494 174.600 -0.769 0.000 1.192 122 S CA -0.813 56.777 58.200 -1.016 0.000 1.070 122 S CB 1.038 62.976 63.200 -2.103 0.000 1.004 122 S HN 0.299 nan 8.310 nan 0.000 0.493 123 D N 0.448 120.686 120.400 -0.271 0.000 2.626 123 D HA 0.325 4.108 4.640 -1.428 0.000 0.278 123 D C 0.659 177.227 176.300 0.447 0.000 1.211 123 D CA -0.912 53.193 54.000 0.175 0.000 0.903 123 D CB 0.102 40.991 40.800 0.148 0.000 1.408 123 D HN 0.290 nan 8.370 nan 0.000 0.454 124 L N -0.284 121.250 121.223 0.518 0.000 2.046 124 L HA -0.073 3.410 4.340 -1.428 0.000 0.208 124 L C 2.274 179.244 176.870 0.167 0.000 1.077 124 L CA 0.890 55.937 54.840 0.345 0.000 0.747 124 L CB -0.497 41.687 42.059 0.207 0.000 0.896 124 L HN 0.395 nan 8.230 nan 0.000 0.432 125 L N -0.376 120.941 121.223 0.158 0.000 2.042 125 L HA -0.161 3.322 4.340 -1.428 0.000 0.210 125 L C 2.678 179.570 176.870 0.037 0.000 1.076 125 L CA 1.479 56.397 54.840 0.129 0.000 0.749 125 L CB -1.141 40.991 42.059 0.122 0.000 0.893 125 L HN 0.325 nan 8.230 nan 0.000 0.432 126 G N 0.058 108.861 108.800 0.005 0.000 2.418 126 G HA2 -0.272 2.831 3.960 -1.428 0.000 0.217 126 G HA3 -0.272 2.831 3.960 -1.428 0.000 0.217 126 G C 1.572 176.152 174.900 -0.534 0.000 1.158 126 G CA 0.729 45.742 45.100 -0.144 0.000 0.771 126 G HN 0.231 nan 8.290 nan 0.000 0.545 127 L N 0.809 121.728 121.223 -0.507 0.000 2.017 127 L HA -0.006 3.477 4.340 -1.428 0.000 0.208 127 L C 2.499 179.160 176.870 -0.348 0.000 1.073 127 L CA 1.420 55.928 54.840 -0.554 0.000 0.745 127 L CB -0.340 41.741 42.059 0.037 0.000 0.894 127 L HN 0.103 nan 8.230 nan 0.000 0.432 128 I N -0.378 120.060 120.570 -0.221 0.000 2.315 128 I HA -0.276 3.037 4.170 -1.428 0.000 0.248 128 I C 2.533 178.517 176.117 -0.222 0.000 1.117 128 I CA 1.401 62.547 61.300 -0.257 0.000 1.404 128 I CB -1.229 36.552 38.000 -0.366 0.000 1.071 128 I HN 0.573 nan 8.210 nan 0.000 0.419 129 Q N 0.802 120.511 119.800 -0.152 0.000 2.096 129 Q HA -0.173 3.310 4.340 -1.428 0.000 0.204 129 Q C 2.376 178.272 176.000 -0.173 0.000 0.982 129 Q CA 1.812 57.556 55.803 -0.100 0.000 0.850 129 Q CB 0.149 28.846 28.738 -0.068 0.000 0.901 129 Q HN 0.304 nan 8.270 nan 0.000 0.422 130 V N 0.782 120.530 119.914 -0.276 0.000 2.343 130 V HA -0.300 2.963 4.120 -1.428 0.000 0.247 130 V C 2.342 178.223 176.094 -0.356 0.000 1.051 130 V CA 1.855 63.981 62.300 -0.290 0.000 1.036 130 V CB -0.458 31.150 31.823 -0.358 0.000 0.654 130 V HN 0.461 nan 8.190 nan 0.000 0.451 131 M N -0.922 118.419 119.600 -0.432 0.000 2.117 131 M HA -0.164 3.459 4.480 -1.428 0.000 0.262 131 M C 2.152 178.116 176.300 -0.561 0.000 1.065 131 M CA 1.734 56.611 55.300 -0.704 0.000 1.114 131 M CB -0.426 31.823 32.600 -0.585 0.000 1.361 131 M HN 0.240 nan 8.290 nan 0.000 0.408 132 I N -0.314 120.108 120.570 -0.247 0.000 2.208 132 I HA -0.208 3.105 4.170 -1.428 0.000 0.245 132 I C 2.413 178.505 176.117 -0.041 0.000 1.097 132 I CA 1.393 62.656 61.300 -0.063 0.000 1.363 132 I CB -1.350 36.649 38.000 -0.002 0.000 1.051 132 I HN 0.127 nan 8.210 nan 0.000 0.413 133 V N 0.479 120.337 119.914 -0.094 0.000 2.307 133 V HA -0.201 3.062 4.120 -1.428 0.000 0.245 133 V C 2.675 178.734 176.094 -0.058 0.000 1.045 133 V CA 1.239 63.508 62.300 -0.052 0.000 1.024 133 V CB -0.490 31.294 31.823 -0.065 0.000 0.651 133 V HN 0.174 nan 8.190 nan 0.000 0.449 134 V N -0.599 119.206 119.914 -0.183 0.000 2.295 134 V HA -0.215 3.048 4.120 -1.428 0.000 0.246 134 V C 2.258 178.371 176.094 0.032 0.000 1.049 134 V CA 1.980 64.174 62.300 -0.176 0.000 1.024 134 V CB -0.771 30.776 31.823 -0.461 0.000 0.648 134 V HN 0.433 nan 8.190 nan 0.000 0.447 135 F N 1.456 121.385 119.950 -0.035 0.000 2.325 135 F HA 0.090 3.766 4.527 -1.417 0.000 0.299 135 F C 2.342 178.127 175.800 -0.026 0.000 1.090 135 F CA 0.726 58.705 58.000 -0.035 0.000 1.392 135 F CB -1.572 37.403 39.000 -0.043 0.000 1.053 135 F HN 0.198 nan 8.300 nan 0.000 0.521 136 G N -0.804 108.118 108.800 0.204 0.000 2.422 136 G HA2 -0.231 2.872 3.960 -1.428 0.000 0.218 136 G HA3 -0.231 2.872 3.960 -1.428 0.000 0.218 136 G C 1.568 176.611 174.900 0.238 0.000 1.140 136 G CA 0.855 46.083 45.100 0.213 0.000 0.775 136 G HN 0.299 nan 8.290 nan 0.000 0.545 137 D N 0.088 120.591 120.400 0.171 0.000 2.194 137 D HA -0.017 3.767 4.640 -1.428 0.000 0.204 137 D C 0.190 176.586 176.300 0.161 0.000 0.964 137 D CA 0.648 54.748 54.000 0.166 0.000 0.846 137 D CB 0.339 41.211 40.800 0.119 0.000 0.962 137 D HN 0.296 nan 8.370 nan 0.000 0.490 138 E N -0.027 120.246 120.200 0.120 0.000 2.542 138 E HA 0.313 3.806 4.350 -1.428 0.000 0.298 138 E C -2.762 173.821 176.600 -0.027 0.000 0.980 138 E CA -1.856 54.573 56.400 0.048 0.000 0.792 138 E CB 1.772 31.539 29.700 0.112 0.000 1.463 138 E HN -0.158 nan 8.360 nan 0.000 0.389 139 P HA 0.056 nan 4.420 nan 0.000 0.263 139 P C -2.077 175.072 177.300 -0.252 0.000 1.195 139 P CA -0.876 62.008 63.100 -0.360 0.000 0.762 139 P CB 0.576 31.884 31.700 -0.653 0.000 0.799 140 P HA -0.027 nan 4.420 nan 0.000 0.249 140 P C -0.212 176.958 177.300 -0.216 0.000 1.241 140 P CA 0.669 63.582 63.100 -0.311 0.000 0.781 140 P CB 0.227 31.522 31.700 -0.675 0.000 1.088 141 V N -2.975 116.815 119.914 -0.206 0.000 3.188 141 V HA 0.851 4.114 4.120 -1.428 0.000 0.305 141 V C -1.133 174.921 176.094 -0.068 0.000 1.232 141 V CA -1.481 60.706 62.300 -0.189 0.000 1.043 141 V CB 2.144 33.827 31.823 -0.234 0.000 1.068 141 V HN 0.040 nan 8.190 nan 0.000 0.439 142 F N -1.025 118.849 119.950 -0.127 0.000 2.693 142 F HA 0.915 4.585 4.527 -1.429 0.000 0.309 142 F C -0.298 175.463 175.800 -0.066 0.000 1.129 142 F CA -0.731 57.203 58.000 -0.109 0.000 0.948 142 F CB 0.902 39.849 39.000 -0.089 0.000 1.315 142 F HN 0.576 nan 8.300 nan 0.000 0.447 143 S N 0.000 115.819 115.700 0.199 0.000 2.498 143 S HA 0.000 3.613 4.470 -1.428 0.000 0.327 143 S CA 0.000 58.267 58.200 0.112 0.000 1.107 143 S CB 0.000 63.255 63.200 0.091 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517