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 2aal_1_C DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.477 177.300 0.294 0.000 1.155 1 P CA 0.000 63.159 63.100 0.098 0.000 0.800 1 P CB 0.000 31.819 31.700 0.199 0.000 0.726 2 L N 0.276 121.764 121.223 0.441 0.000 2.356 2 L HA 0.676 5.148 4.340 0.220 0.000 0.277 2 L C -1.623 175.392 176.870 0.243 0.000 0.996 2 L CA -0.483 54.602 54.840 0.409 0.000 0.822 2 L CB 1.312 43.637 42.059 0.443 0.000 1.256 2 L HN 0.287 nan 8.230 nan 0.000 0.413 3 L N 5.501 126.839 121.223 0.192 0.000 2.298 3 L HA 0.534 5.005 4.340 0.220 0.000 0.284 3 L C -0.460 176.372 176.870 -0.064 0.000 1.013 3 L CA -0.059 54.786 54.840 0.009 0.000 0.824 3 L CB 1.416 43.506 42.059 0.051 0.000 1.221 3 L HN 0.545 nan 8.230 nan 0.000 0.418 4 K N 4.456 124.748 120.400 -0.181 0.000 2.339 4 K HA 0.550 5.002 4.320 0.220 0.000 0.264 4 K C -1.268 175.202 176.600 -0.216 0.000 0.986 4 K CA -0.426 55.817 56.287 -0.073 0.000 0.866 4 K CB 1.437 33.939 32.500 0.003 0.000 1.103 4 K HN 0.149 nan 8.250 nan 0.000 0.441 5 F N 1.462 121.445 119.950 0.054 0.000 2.420 5 F HA 0.252 4.945 4.527 0.275 0.000 0.342 5 F C 0.476 176.285 175.800 0.014 0.000 1.113 5 F CA -0.632 57.388 58.000 0.034 0.000 1.059 5 F CB 1.283 40.296 39.000 0.022 0.000 1.128 5 F HN 0.335 nan 8.300 nan 0.000 0.475 6 D N 5.067 125.567 120.400 0.166 0.000 2.344 6 D HA 0.510 5.282 4.640 0.220 0.000 0.239 6 D C -0.624 175.710 176.300 0.057 0.000 1.064 6 D CA -0.140 53.940 54.000 0.134 0.000 0.829 6 D CB 2.015 42.858 40.800 0.071 0.000 1.129 6 D HN 0.507 nan 8.370 nan 0.000 0.506 7 L N -1.420 119.822 121.223 0.033 0.000 2.341 7 L HA 0.671 5.143 4.340 0.220 0.000 0.254 7 L C -1.100 175.690 176.870 -0.134 0.000 1.040 7 L CA -1.000 53.800 54.840 -0.068 0.000 0.837 7 L CB 1.389 43.443 42.059 -0.007 0.000 1.425 7 L HN -0.023 nan 8.230 nan 0.000 0.414 8 F N 0.014 120.004 119.950 0.067 0.000 2.371 8 F HA 0.475 5.138 4.527 0.228 0.000 0.329 8 F C 0.239 176.049 175.800 0.017 0.000 1.107 8 F CA 0.011 58.057 58.000 0.077 0.000 1.137 8 F CB 0.469 39.530 39.000 0.101 0.000 1.214 8 F HN 0.293 nan 8.300 nan 0.000 0.536 9 Y N 0.421 120.881 120.300 0.268 0.000 2.652 9 Y HA 0.331 5.017 4.550 0.227 0.000 0.344 9 Y C 1.286 177.258 175.900 0.120 0.000 1.254 9 Y CA 1.329 59.512 58.100 0.139 0.000 1.480 9 Y CB 0.298 38.822 38.460 0.106 0.000 1.345 9 Y HN 0.717 nan 8.280 nan 0.000 0.617 10 G N 0.996 109.962 108.800 0.277 0.000 2.901 10 G HA2 -0.148 3.944 3.960 0.220 0.000 0.194 10 G HA3 -0.148 3.944 3.960 0.220 0.000 0.194 10 G C 0.110 175.074 174.900 0.106 0.000 1.020 10 G CA -0.735 44.461 45.100 0.160 0.000 0.787 10 G HN 0.483 nan 8.290 nan 0.000 0.477 11 R N 1.842 122.398 120.500 0.094 0.000 2.641 11 R HA 0.503 4.974 4.340 0.220 0.000 0.269 11 R C 1.073 177.401 176.300 0.046 0.000 1.074 11 R CA 0.571 56.702 56.100 0.051 0.000 1.133 11 R CB 0.502 30.815 30.300 0.022 0.000 1.029 11 R HN 0.396 nan 8.270 nan 0.000 0.488 12 T N -1.606 112.964 114.554 0.027 0.000 2.788 12 T HA 0.045 4.527 4.350 0.220 0.000 0.287 12 T C 0.697 175.403 174.700 0.011 0.000 1.007 12 T CA -0.921 61.193 62.100 0.023 0.000 1.005 12 T CB 0.692 69.568 68.868 0.013 0.000 1.012 12 T HN 0.404 nan 8.240 nan 0.000 0.530 13 D N 0.855 121.260 120.400 0.010 0.000 2.149 13 D HA -0.095 4.676 4.640 0.220 0.000 0.198 13 D C 2.281 178.572 176.300 -0.015 0.000 0.990 13 D CA 1.719 55.718 54.000 -0.002 0.000 0.839 13 D CB -0.720 40.081 40.800 0.001 0.000 0.948 13 D HN 0.741 nan 8.370 nan 0.000 0.460 14 A N 0.533 123.346 122.820 -0.011 0.000 1.968 14 A HA -0.173 4.279 4.320 0.220 0.000 0.217 14 A C 2.119 179.688 177.584 -0.025 0.000 1.169 14 A CA 1.099 53.125 52.037 -0.017 0.000 0.638 14 A CB -0.445 18.548 19.000 -0.012 0.000 0.812 14 A HN 0.197 nan 8.150 nan 0.000 0.446 15 Q N -0.417 119.371 119.800 -0.020 0.000 2.119 15 Q HA -0.059 4.413 4.340 0.220 0.000 0.201 15 Q C 1.910 177.878 176.000 -0.052 0.000 0.972 15 Q CA 1.417 57.204 55.803 -0.027 0.000 0.847 15 Q CB -0.302 28.428 28.738 -0.012 0.000 0.903 15 Q HN 0.740 nan 8.270 nan 0.000 0.433 16 I N 0.626 121.163 120.570 -0.055 0.000 2.226 16 I HA -0.274 4.028 4.170 0.220 0.000 0.245 16 I C 2.338 178.385 176.117 -0.117 0.000 1.100 16 I CA 1.004 62.246 61.300 -0.096 0.000 1.374 16 I CB -0.155 37.798 38.000 -0.078 0.000 1.057 16 I HN 0.069 nan 8.210 nan 0.000 0.413 17 K N 1.066 121.419 120.400 -0.078 0.000 2.097 17 K HA -0.082 4.370 4.320 0.220 0.000 0.205 17 K C 2.142 178.698 176.600 -0.073 0.000 1.050 17 K CA 1.510 57.752 56.287 -0.074 0.000 0.938 17 K CB -0.294 32.177 32.500 -0.049 0.000 0.718 17 K HN 0.068 nan 8.250 nan 0.000 0.442 18 S N 0.744 116.407 115.700 -0.061 0.000 2.359 18 S HA -0.148 4.454 4.470 0.220 0.000 0.224 18 S C 1.589 176.147 174.600 -0.071 0.000 1.035 18 S CA 1.356 59.525 58.200 -0.052 0.000 1.018 18 S CB -0.481 62.696 63.200 -0.040 0.000 0.876 18 S HN 0.366 nan 8.310 nan 0.000 0.448 19 L N 1.882 123.034 121.223 -0.118 0.000 2.042 19 L HA -0.029 4.443 4.340 0.220 0.000 0.210 19 L C 1.905 178.635 176.870 -0.233 0.000 1.076 19 L CA 1.667 56.401 54.840 -0.177 0.000 0.749 19 L CB -0.823 41.080 42.059 -0.260 0.000 0.893 19 L HN 0.305 nan 8.230 nan 0.000 0.432 20 L N -0.844 120.222 121.223 -0.262 0.000 2.056 20 L HA -0.171 4.301 4.340 0.220 0.000 0.207 20 L C 2.275 179.138 176.870 -0.011 0.000 1.078 20 L CA 1.294 56.014 54.840 -0.200 0.000 0.749 20 L CB -0.803 41.154 42.059 -0.169 0.000 0.901 20 L HN 0.248 nan 8.230 nan 0.000 0.433 21 D N 0.271 120.663 120.400 -0.012 0.000 2.117 21 D HA -0.130 4.642 4.640 0.220 0.000 0.198 21 D C 2.232 178.575 176.300 0.071 0.000 0.982 21 D CA 1.470 55.500 54.000 0.049 0.000 0.828 21 D CB -0.054 40.755 40.800 0.015 0.000 0.967 21 D HN 0.272 nan 8.370 nan 0.000 0.464 22 A N 0.885 123.722 122.820 0.029 0.000 1.902 22 A HA -0.025 4.427 4.320 0.220 0.000 0.217 22 A C 2.276 179.902 177.584 0.070 0.000 1.181 22 A CA 2.180 54.234 52.037 0.028 0.000 0.623 22 A CB -0.698 18.303 19.000 0.001 0.000 0.818 22 A HN 0.233 nan 8.150 nan 0.000 0.443 23 A N -1.168 121.726 122.820 0.123 0.000 1.930 23 A HA -0.104 4.348 4.320 0.220 0.000 0.217 23 A C 2.022 179.769 177.584 0.272 0.000 1.175 23 A CA 1.986 54.172 52.037 0.248 0.000 0.627 23 A CB -0.809 18.490 19.000 0.498 0.000 0.815 23 A HN 0.729 nan 8.150 nan 0.000 0.443 24 H N -0.133 119.022 119.070 0.142 0.000 2.321 24 H HA -0.029 4.643 4.556 0.193 0.000 0.300 24 H C 2.193 177.550 175.328 0.048 0.000 1.087 24 H CA 1.941 58.043 56.048 0.090 0.000 1.319 24 H CB -0.706 29.088 29.762 0.053 0.000 1.379 24 H HN 0.314 nan 8.280 nan 0.000 0.501 25 G N 0.101 108.878 108.800 -0.038 0.000 2.476 25 G HA2 -0.332 3.760 3.960 0.220 0.000 0.218 25 G HA3 -0.332 3.760 3.960 0.220 0.000 0.218 25 G C 1.951 176.799 174.900 -0.087 0.000 1.164 25 G CA 1.434 46.476 45.100 -0.096 0.000 0.768 25 G HN 0.646 nan 8.290 nan 0.000 0.560 26 A N 0.345 123.160 122.820 -0.007 0.000 1.908 26 A HA -0.037 4.415 4.320 0.220 0.000 0.218 26 A C 2.331 179.941 177.584 0.044 0.000 1.181 26 A CA 2.178 54.232 52.037 0.029 0.000 0.627 26 A CB -0.436 18.580 19.000 0.026 0.000 0.818 26 A HN 0.374 nan 8.150 nan 0.000 0.445 27 M N 0.126 119.727 119.600 0.002 0.000 2.067 27 M HA -0.118 4.494 4.480 0.220 0.000 0.260 27 M C 2.081 178.122 176.300 -0.431 0.000 1.069 27 M CA 2.077 57.106 55.300 -0.451 0.000 1.117 27 M CB -0.816 31.538 32.600 -0.410 0.000 1.334 27 M HN 0.227 nan 8.290 nan 0.000 0.407 28 V N 1.365 121.086 119.914 -0.323 0.000 2.287 28 V HA -0.310 3.941 4.120 0.220 0.000 0.248 28 V C 2.051 178.071 176.094 -0.123 0.000 1.053 28 V CA 2.233 64.398 62.300 -0.225 0.000 1.027 28 V CB -1.096 30.548 31.823 -0.298 0.000 0.646 28 V HN 0.412 nan 8.190 nan 0.000 0.447 29 D N 0.339 120.672 120.400 -0.111 0.000 2.123 29 D HA -0.153 4.618 4.640 0.220 0.000 0.196 29 D C 2.172 178.457 176.300 -0.025 0.000 0.992 29 D CA 1.846 55.814 54.000 -0.054 0.000 0.833 29 D CB -0.279 40.497 40.800 -0.041 0.000 0.954 29 D HN 0.479 nan 8.370 nan 0.000 0.455 30 A N -0.299 122.487 122.820 -0.057 0.000 1.930 30 A HA -0.049 4.403 4.320 0.220 0.000 0.215 30 A C 1.640 179.366 177.584 0.237 0.000 1.176 30 A CA 0.778 52.830 52.037 0.024 0.000 0.632 30 A CB -0.279 18.687 19.000 -0.057 0.000 0.819 30 A HN 0.119 nan 8.150 nan 0.000 0.445 31 F N -1.363 118.531 119.950 -0.092 0.000 2.678 31 F HA 0.343 4.977 4.527 0.178 0.000 0.291 31 F C 1.858 177.601 175.800 -0.094 0.000 1.123 31 F CA -0.081 57.849 58.000 -0.117 0.000 1.395 31 F CB -0.683 38.215 39.000 -0.170 0.000 1.121 31 F HN 0.357 nan 8.300 nan 0.000 0.592 32 G N 1.498 110.358 108.800 0.099 0.000 2.182 32 G HA2 -0.168 3.924 3.960 0.220 0.000 0.248 32 G HA3 -0.168 3.924 3.960 0.220 0.000 0.248 32 G C 0.114 175.024 174.900 0.018 0.000 1.042 32 G CA 0.231 45.351 45.100 0.034 0.000 0.775 32 G HN 0.450 nan 8.290 nan 0.000 0.501 33 V N -2.960 116.968 119.914 0.023 0.000 2.997 33 V HA 0.878 5.130 4.120 0.220 0.000 0.311 33 V C -1.312 174.780 176.094 -0.003 0.000 1.066 33 V CA -2.533 59.774 62.300 0.011 0.000 1.039 33 V CB 0.986 32.828 31.823 0.032 0.000 1.081 33 V HN 0.076 nan 8.190 nan 0.000 0.467 34 P HA 0.246 nan 4.420 nan 0.000 0.266 34 P C 0.658 177.970 177.300 0.020 0.000 1.195 34 P CA 0.484 63.583 63.100 -0.001 0.000 0.768 34 P CB 0.769 32.461 31.700 -0.013 0.000 0.838 35 A N 3.345 126.180 122.820 0.025 0.000 1.972 35 A HA -0.197 4.255 4.320 0.220 0.000 0.219 35 A C 1.324 178.997 177.584 0.148 0.000 1.169 35 A CA 1.748 53.834 52.037 0.082 0.000 0.635 35 A CB -1.118 17.914 19.000 0.053 0.000 0.810 35 A HN 0.722 nan 8.150 nan 0.000 0.446 36 N N -0.165 118.555 118.700 0.034 0.000 2.322 36 N HA 0.074 4.946 4.740 0.220 0.000 0.216 36 N C -0.360 175.093 175.510 -0.096 0.000 1.144 36 N CA 0.405 53.429 53.050 -0.044 0.000 0.830 36 N CB -0.230 38.217 38.487 -0.066 0.000 1.034 36 N HN 0.288 nan 8.380 nan 0.000 0.484 37 D N 0.664 121.064 120.400 -0.000 0.000 2.767 37 D HA 0.099 4.871 4.640 0.220 0.000 0.241 37 D C -0.742 175.600 176.300 0.070 0.000 1.187 37 D CA -0.371 53.651 54.000 0.036 0.000 0.999 37 D CB -0.129 40.707 40.800 0.060 0.000 1.042 37 D HN 0.189 nan 8.370 nan 0.000 0.510 38 R N 2.364 122.648 120.500 -0.359 0.000 2.337 38 R HA 0.359 4.831 4.340 0.220 0.000 0.319 38 R C -1.475 174.384 176.300 -0.735 0.000 0.954 38 R CA -0.631 55.202 56.100 -0.446 0.000 0.840 38 R CB 0.383 30.280 30.300 -0.671 0.000 1.164 38 R HN 0.114 nan 8.270 nan 0.000 0.472 39 Y N 2.685 123.030 120.300 0.075 0.000 2.322 39 Y HA 0.334 4.975 4.550 0.152 0.000 0.324 39 Y C -0.509 175.485 175.900 0.157 0.000 1.027 39 Y CA -0.674 57.508 58.100 0.137 0.000 1.179 39 Y CB 2.215 40.820 38.460 0.242 0.000 1.136 39 Y HN 0.406 nan 8.280 nan 0.000 0.449 40 Q N 1.769 121.698 119.800 0.215 0.000 2.315 40 Q HA 0.663 5.135 4.340 0.220 0.000 0.273 40 Q C -0.962 175.167 176.000 0.215 0.000 1.053 40 Q CA -1.056 54.899 55.803 0.253 0.000 0.817 40 Q CB 3.259 32.156 28.738 0.265 0.000 1.326 40 Q HN 0.704 nan 8.270 nan 0.000 0.423 41 T N -2.144 112.559 114.554 0.247 0.000 2.906 41 T HA 0.801 5.282 4.350 0.220 0.000 0.295 41 T C -0.751 174.097 174.700 0.247 0.000 1.075 41 T CA -0.703 61.509 62.100 0.186 0.000 1.005 41 T CB 1.550 70.496 68.868 0.130 0.000 1.136 41 T HN 0.268 nan 8.240 nan 0.000 0.498 42 V N 1.733 121.729 119.914 0.136 0.000 2.577 42 V HA 0.610 4.861 4.120 0.220 0.000 0.303 42 V C -0.409 175.684 176.094 -0.002 0.000 1.042 42 V CA -0.781 61.579 62.300 0.101 0.000 0.872 42 V CB 2.051 33.878 31.823 0.007 0.000 0.998 42 V HN 1.092 nan 8.190 nan 0.000 0.423 43 S N 4.582 120.262 115.700 -0.033 0.000 2.474 43 S HA 0.500 5.102 4.470 0.220 0.000 0.321 43 S C -0.511 173.849 174.600 -0.400 0.000 1.080 43 S CA -0.657 57.428 58.200 -0.192 0.000 1.106 43 S CB 1.173 64.296 63.200 -0.129 0.000 0.984 43 S HN 0.740 nan 8.310 nan 0.000 0.464 44 Q N 2.524 121.980 119.800 -0.574 0.000 2.230 44 Q HA 0.411 4.883 4.340 0.220 0.000 0.253 44 Q C -0.721 174.717 176.000 -0.937 0.000 0.919 44 Q CA -0.598 54.719 55.803 -0.809 0.000 0.908 44 Q CB 1.134 29.134 28.738 -1.230 0.000 1.245 44 Q HN 0.630 nan 8.270 nan 0.000 0.437 45 H N 1.230 120.106 119.070 -0.323 0.000 2.572 45 H HA 0.377 5.062 4.556 0.215 0.000 0.359 45 H C -0.383 175.207 175.328 0.437 0.000 1.134 45 H CA -0.620 55.458 56.048 0.051 0.000 1.187 45 H CB 1.520 31.229 29.762 -0.088 0.000 1.597 45 H HN 0.467 nan 8.280 nan 0.000 0.524 46 R N 1.828 122.670 120.500 0.570 0.000 2.649 46 R HA 0.249 4.721 4.340 0.220 0.000 0.270 46 R C -2.332 174.234 176.300 0.444 0.000 1.105 46 R CA -1.565 54.812 56.100 0.462 0.000 1.193 46 R CB -0.357 30.109 30.300 0.277 0.000 1.120 46 R HN 0.318 nan 8.270 nan 0.000 0.561 47 P HA 0.009 nan 4.420 nan 0.000 0.268 47 P C 0.472 177.862 177.300 0.150 0.000 1.205 47 P CA 0.861 63.976 63.100 0.025 0.000 0.771 47 P CB 0.727 32.380 31.700 -0.079 0.000 0.858 48 G N 2.061 110.966 108.800 0.174 0.000 2.279 48 G HA2 -0.265 3.827 3.960 0.220 0.000 0.223 48 G HA3 -0.265 3.827 3.960 0.220 0.000 0.223 48 G C 0.904 175.907 174.900 0.172 0.000 1.015 48 G CA -0.065 45.123 45.100 0.147 0.000 0.621 48 G HN 0.552 nan 8.290 nan 0.000 0.506 49 E N 0.057 120.409 120.200 0.253 0.000 2.474 49 E HA 0.343 4.825 4.350 0.220 0.000 0.194 49 E C 0.866 177.418 176.600 -0.081 0.000 1.041 49 E CA 0.374 56.849 56.400 0.126 0.000 0.874 49 E CB 0.147 29.987 29.700 0.234 0.000 0.914 49 E HN 0.536 nan 8.360 nan 0.000 0.498 50 M N 0.857 120.474 119.600 0.027 0.000 2.457 50 M HA 0.390 5.001 4.480 0.220 0.000 0.300 50 M C -1.136 175.220 176.300 0.094 0.000 1.141 50 M CA -0.840 54.394 55.300 -0.110 0.000 0.901 50 M CB 3.082 35.431 32.600 -0.418 0.000 1.687 50 M HN -0.315 nan 8.290 nan 0.000 0.449 51 V N 4.243 124.175 119.914 0.030 0.000 2.443 51 V HA 0.562 4.814 4.120 0.220 0.000 0.293 51 V C -0.897 175.217 176.094 0.034 0.000 1.021 51 V CA -0.502 61.836 62.300 0.063 0.000 0.848 51 V CB 1.895 33.745 31.823 0.046 0.000 0.998 51 V HN 0.714 nan 8.190 nan 0.000 0.424 52 L N 5.058 126.316 121.223 0.058 0.000 2.415 52 L HA 0.574 5.046 4.340 0.220 0.000 0.268 52 L C 0.211 177.117 176.870 0.060 0.000 0.984 52 L CA -0.187 54.679 54.840 0.044 0.000 0.853 52 L CB 1.874 43.954 42.059 0.035 0.000 1.215 52 L HN 0.621 nan 8.230 nan 0.000 0.419 53 E N 1.476 121.704 120.200 0.047 0.000 3.362 53 E HA 0.258 4.740 4.350 0.220 0.000 0.253 53 E C -0.453 176.182 176.600 0.057 0.000 0.962 53 E CA -0.434 55.993 56.400 0.045 0.000 1.399 53 E CB 0.928 30.643 29.700 0.025 0.000 1.668 53 E HN 0.645 nan 8.360 nan 0.000 0.563 54 D N -1.550 118.867 120.400 0.029 0.000 2.594 54 D HA 0.035 4.807 4.640 0.220 0.000 0.256 54 D C -0.388 175.877 176.300 -0.058 0.000 1.393 54 D CA -0.003 54.009 54.000 0.019 0.000 0.797 54 D CB -0.031 40.759 40.800 -0.016 0.000 1.110 54 D HN 0.380 nan 8.370 nan 0.000 0.495 55 T N 0.255 114.789 114.554 -0.033 0.000 4.093 55 T HA -0.134 4.348 4.350 0.220 0.000 0.334 55 T C 1.363 176.015 174.700 -0.080 0.000 0.773 55 T CA 1.566 63.640 62.100 -0.043 0.000 1.900 55 T CB -1.950 66.901 68.868 -0.028 0.000 1.911 55 T HN 1.263 nan 8.240 nan 0.000 0.844 56 G N -0.337 108.404 108.800 -0.097 0.000 2.148 56 G HA2 -0.332 3.760 3.960 0.220 0.000 0.254 56 G HA3 -0.332 3.760 3.960 0.220 0.000 0.254 56 G C 0.689 175.487 174.900 -0.170 0.000 0.981 56 G CA 0.376 45.413 45.100 -0.106 0.000 0.670 56 G HN 0.655 nan 8.290 nan 0.000 0.528 57 L N -0.043 121.002 121.223 -0.297 0.000 2.395 57 L HA 0.336 4.808 4.340 0.220 0.000 0.218 57 L C 2.308 178.870 176.870 -0.514 0.000 1.130 57 L CA 1.092 55.638 54.840 -0.489 0.000 0.826 57 L CB -0.157 41.414 42.059 -0.813 0.000 0.941 57 L HN 1.113 nan 8.230 nan 0.000 0.451 58 G N -1.378 107.205 108.800 -0.361 0.000 2.132 58 G HA2 -0.281 3.811 3.960 0.220 0.000 0.234 58 G HA3 -0.281 3.811 3.960 0.220 0.000 0.234 58 G C -0.237 174.616 174.900 -0.078 0.000 0.989 58 G CA -0.539 44.446 45.100 -0.191 0.000 0.676 58 G HN 0.163 nan 8.290 nan 0.000 0.522 59 Y N 0.484 120.784 120.300 0.000 0.000 2.452 59 Y HA 0.456 5.139 4.550 0.222 0.000 0.348 59 Y C 1.582 177.486 175.900 0.007 0.000 0.985 59 Y CA -0.544 57.557 58.100 0.002 0.000 1.214 59 Y CB 0.966 39.425 38.460 -0.002 0.000 1.136 59 Y HN 1.028 nan 8.280 nan 0.000 0.523 60 G N 2.943 111.825 108.800 0.138 0.000 2.179 60 G HA2 -0.270 3.822 3.960 0.220 0.000 0.257 60 G HA3 -0.270 3.822 3.960 0.220 0.000 0.257 60 G C 0.277 175.230 174.900 0.089 0.000 1.010 60 G CA -0.350 44.815 45.100 0.108 0.000 0.736 60 G HN 0.441 nan 8.290 nan 0.000 0.513 61 R N 0.210 120.764 120.500 0.090 0.000 2.500 61 R HA 0.724 5.196 4.340 0.220 0.000 0.277 61 R C 0.531 176.876 176.300 0.075 0.000 1.026 61 R CA 0.324 56.476 56.100 0.086 0.000 1.058 61 R CB 1.491 31.853 30.300 0.102 0.000 1.078 61 R HN 0.730 nan 8.270 nan 0.000 0.509 62 S N -1.178 114.573 115.700 0.085 0.000 2.806 62 S HA 0.171 4.772 4.470 0.220 0.000 0.306 62 S C 0.933 175.599 174.600 0.111 0.000 1.167 62 S CA -0.207 58.034 58.200 0.069 0.000 0.847 62 S CB 1.182 64.412 63.200 0.049 0.000 1.216 62 S HN 0.547 nan 8.310 nan 0.000 0.532 63 S N 0.072 115.807 115.700 0.058 0.000 2.469 63 S HA 0.027 4.629 4.470 0.220 0.000 0.238 63 S C 1.696 176.442 174.600 0.244 0.000 0.998 63 S CA 0.686 58.929 58.200 0.071 0.000 0.957 63 S CB -0.988 62.173 63.200 -0.065 0.000 0.764 63 S HN 1.251 nan 8.310 nan 0.000 0.514 64 A N 1.035 123.948 122.820 0.155 0.000 2.235 64 A HA 0.373 4.825 4.320 0.220 0.000 0.208 64 A C 0.981 178.646 177.584 0.135 0.000 1.172 64 A CA 0.080 52.196 52.037 0.133 0.000 0.786 64 A CB -0.685 18.359 19.000 0.074 0.000 0.804 64 A HN 0.490 nan 8.150 nan 0.000 0.479 65 V N 0.994 121.013 119.914 0.175 0.000 2.752 65 V HA 0.100 4.352 4.120 0.220 0.000 0.306 65 V C -0.230 175.904 176.094 0.067 0.000 1.099 65 V CA 0.773 63.143 62.300 0.117 0.000 1.240 65 V CB 0.810 32.716 31.823 0.139 0.000 0.887 65 V HN 0.197 nan 8.190 nan 0.000 0.499 66 V N 7.855 127.800 119.914 0.051 0.000 2.444 66 V HA 0.411 4.663 4.120 0.220 0.000 0.294 66 V C -0.270 175.858 176.094 0.055 0.000 1.022 66 V CA -0.669 61.678 62.300 0.079 0.000 0.850 66 V CB 1.464 33.366 31.823 0.132 0.000 0.992 66 V HN 0.802 nan 8.190 nan 0.000 0.426 67 L N 6.503 127.748 121.223 0.037 0.000 2.272 67 L HA 0.711 5.183 4.340 0.220 0.000 0.289 67 L C -0.876 175.998 176.870 0.007 0.000 1.032 67 L CA -0.160 54.681 54.840 0.002 0.000 0.810 67 L CB 1.320 43.352 42.059 -0.045 0.000 1.205 67 L HN 0.628 nan 8.230 nan 0.000 0.422 68 L N 4.800 126.000 121.223 -0.037 0.000 2.322 68 L HA 0.661 5.133 4.340 0.220 0.000 0.281 68 L C -0.349 176.465 176.870 -0.093 0.000 1.014 68 L CA 0.161 54.895 54.840 -0.177 0.000 0.815 68 L CB 1.830 43.781 42.059 -0.179 0.000 1.247 68 L HN 0.767 nan 8.230 nan 0.000 0.421 69 T N 4.820 119.302 114.554 -0.120 0.000 2.779 69 T HA 0.701 5.183 4.350 0.220 0.000 0.280 69 T C -1.041 173.648 174.700 -0.019 0.000 0.987 69 T CA -0.444 61.636 62.100 -0.033 0.000 0.966 69 T CB 0.723 69.581 68.868 -0.017 0.000 0.933 69 T HN 0.408 nan 8.240 nan 0.000 0.442 70 V N 6.928 126.876 119.914 0.056 0.000 2.459 70 V HA 0.547 4.799 4.120 0.220 0.000 0.295 70 V C -0.024 176.145 176.094 0.126 0.000 1.029 70 V CA -0.869 61.491 62.300 0.100 0.000 0.874 70 V CB 1.543 33.451 31.823 0.142 0.000 0.985 70 V HN 0.853 nan 8.190 nan 0.000 0.438 71 I N 3.660 124.337 120.570 0.178 0.000 2.378 71 I HA 0.630 4.932 4.170 0.220 0.000 0.291 71 I C -0.015 176.341 176.117 0.399 0.000 0.992 71 I CA 0.073 61.503 61.300 0.217 0.000 1.154 71 I CB 1.814 39.894 38.000 0.133 0.000 1.315 71 I HN 0.662 nan 8.210 nan 0.000 0.448 72 S N 5.912 121.813 115.700 0.336 0.000 2.533 72 S HA 0.486 5.088 4.470 0.220 0.000 0.271 72 S C -0.487 174.233 174.600 0.200 0.000 1.143 72 S CA -0.852 57.513 58.200 0.275 0.000 0.891 72 S CB 1.385 64.626 63.200 0.069 0.000 1.105 72 S HN 0.578 nan 8.310 nan 0.000 0.468 73 R N 2.090 122.680 120.500 0.151 0.000 2.817 73 R HA 0.136 4.608 4.340 0.220 0.000 0.264 73 R C -2.447 173.777 176.300 -0.127 0.000 1.009 73 R CA -0.796 55.299 56.100 -0.009 0.000 1.133 73 R CB -0.346 29.843 30.300 -0.185 0.000 1.013 73 R HN 0.414 nan 8.270 nan 0.000 0.453 74 P HA 0.012 nan 4.420 nan 0.000 0.267 74 P C -0.680 176.477 177.300 -0.238 0.000 1.209 74 P CA 0.568 63.581 63.100 -0.145 0.000 0.763 74 P CB 0.627 32.267 31.700 -0.101 0.000 0.816 75 R N 1.568 121.889 120.500 -0.297 0.000 2.758 75 R HA 0.485 4.957 4.340 0.220 0.000 0.265 75 R C 0.533 176.711 176.300 -0.203 0.000 1.016 75 R CA -0.770 55.110 56.100 -0.366 0.000 1.040 75 R CB 0.855 30.752 30.300 -0.672 0.000 1.152 75 R HN 0.479 nan 8.270 nan 0.000 0.503 76 S N -0.766 114.839 115.700 -0.158 0.000 2.593 76 S HA -0.001 4.601 4.470 0.220 0.000 0.269 76 S C 1.131 175.704 174.600 -0.046 0.000 1.334 76 S CA -0.365 57.788 58.200 -0.079 0.000 1.015 76 S CB 1.174 64.340 63.200 -0.057 0.000 0.912 76 S HN 0.698 nan 8.310 nan 0.000 0.541 77 E N 0.981 121.173 120.200 -0.013 0.000 2.085 77 E HA -0.246 4.236 4.350 0.220 0.000 0.194 77 E C 1.575 178.190 176.600 0.025 0.000 0.994 77 E CA 1.766 58.179 56.400 0.021 0.000 0.801 77 E CB -0.250 29.468 29.700 0.030 0.000 0.743 77 E HN 0.847 nan 8.360 nan 0.000 0.453 78 E N 0.595 120.804 120.200 0.016 0.000 2.070 78 E HA -0.241 4.241 4.350 0.220 0.000 0.197 78 E C 2.200 178.819 176.600 0.031 0.000 1.004 78 E CA 1.729 58.142 56.400 0.023 0.000 0.805 78 E CB -0.135 29.574 29.700 0.015 0.000 0.744 78 E HN 0.332 nan 8.360 nan 0.000 0.451 79 Q N 0.345 120.164 119.800 0.030 0.000 2.084 79 Q HA -0.163 4.308 4.340 0.220 0.000 0.202 79 Q C 2.072 178.163 176.000 0.152 0.000 0.978 79 Q CA 1.388 57.252 55.803 0.102 0.000 0.844 79 Q CB -0.063 28.707 28.738 0.054 0.000 0.898 79 Q HN 0.185 nan 8.270 nan 0.000 0.426 80 K N -0.115 120.314 120.400 0.047 0.000 2.026 80 K HA -0.132 4.320 4.320 0.220 0.000 0.208 80 K C 2.101 178.466 176.600 -0.392 0.000 1.048 80 K CA 1.421 57.635 56.287 -0.121 0.000 0.929 80 K CB -0.215 32.249 32.500 -0.061 0.000 0.713 80 K HN 0.018 nan 8.250 nan 0.000 0.439 81 V N 1.234 121.095 119.914 -0.089 0.000 2.332 81 V HA -0.335 3.917 4.120 0.220 0.000 0.248 81 V C 2.438 178.532 176.094 -0.001 0.000 1.055 81 V CA 1.633 63.956 62.300 0.039 0.000 1.038 81 V CB -0.451 31.426 31.823 0.091 0.000 0.651 81 V HN 0.464 nan 8.190 nan 0.000 0.450 82 C N -0.930 118.370 119.300 -0.000 0.000 2.453 82 C HA -0.119 4.473 4.460 0.220 0.000 0.277 82 C C 2.537 177.521 174.990 -0.011 0.000 1.262 82 C CA 0.849 59.875 59.018 0.013 0.000 1.718 82 C CB -1.130 26.634 27.740 0.038 0.000 2.031 82 C HN 0.657 nan 8.230 nan 0.000 0.480 83 F N 1.251 121.075 119.950 -0.210 0.000 2.087 83 F HA -0.242 4.429 4.527 0.240 0.000 0.299 83 F C 2.146 177.840 175.800 -0.177 0.000 1.100 83 F CA 1.852 59.672 58.000 -0.299 0.000 1.226 83 F CB -0.897 37.827 39.000 -0.459 0.000 0.983 83 F HN 0.296 nan 8.300 nan 0.000 0.479 84 Y N 0.622 120.819 120.300 -0.171 0.000 2.181 84 Y HA -0.183 4.492 4.550 0.208 0.000 0.288 84 Y C 2.445 178.188 175.900 -0.261 0.000 1.146 84 Y CA 1.634 59.556 58.100 -0.296 0.000 1.164 84 Y CB -1.250 37.149 38.460 -0.101 0.000 0.982 84 Y HN 0.094 nan 8.280 nan 0.000 0.515 85 K N -0.727 119.665 120.400 -0.013 0.000 2.062 85 K HA -0.106 4.346 4.320 0.220 0.000 0.205 85 K C 1.908 178.459 176.600 -0.081 0.000 1.051 85 K CA 0.995 57.264 56.287 -0.030 0.000 0.941 85 K CB -0.388 32.112 32.500 -0.001 0.000 0.719 85 K HN 0.100 nan 8.250 nan 0.000 0.440 86 L N 0.919 122.077 121.223 -0.109 0.000 2.046 86 L HA -0.152 4.320 4.340 0.220 0.000 0.208 86 L C 2.187 178.966 176.870 -0.152 0.000 1.077 86 L CA 1.247 56.024 54.840 -0.104 0.000 0.747 86 L CB -0.720 41.297 42.059 -0.069 0.000 0.896 86 L HN 0.157 nan 8.230 nan 0.000 0.432 87 L N -0.764 120.273 121.223 -0.310 0.000 1.994 87 L HA -0.217 4.255 4.340 0.220 0.000 0.208 87 L C 2.588 179.363 176.870 -0.159 0.000 1.071 87 L CA 2.515 57.166 54.840 -0.316 0.000 0.745 87 L CB -1.014 40.651 42.059 -0.656 0.000 0.892 87 L HN 0.509 nan 8.230 nan 0.000 0.431 88 T N -3.434 111.034 114.554 -0.143 0.000 2.867 88 T HA -0.017 4.465 4.350 0.220 0.000 0.268 88 T C 1.964 176.626 174.700 -0.065 0.000 1.057 88 T CA 0.714 62.760 62.100 -0.090 0.000 1.136 88 T CB -1.483 67.331 68.868 -0.092 0.000 0.874 88 T HN 0.431 nan 8.240 nan 0.000 0.466 89 G N 1.668 110.430 108.800 -0.063 0.000 2.459 89 G HA2 -0.032 4.060 3.960 0.220 0.000 0.217 89 G HA3 -0.032 4.060 3.960 0.220 0.000 0.217 89 G C 1.920 176.798 174.900 -0.037 0.000 1.183 89 G CA 0.964 46.038 45.100 -0.043 0.000 0.776 89 G HN 0.725 nan 8.290 nan 0.000 0.552 90 A N 0.264 123.059 122.820 -0.041 0.000 1.930 90 A HA 0.171 4.623 4.320 0.220 0.000 0.217 90 A C 2.447 180.018 177.584 -0.023 0.000 1.175 90 A CA 1.177 53.197 52.037 -0.028 0.000 0.627 90 A CB -0.342 18.645 19.000 -0.022 0.000 0.815 90 A HN 0.355 nan 8.150 nan 0.000 0.443 91 L N -0.842 120.365 121.223 -0.027 0.000 2.156 91 L HA -0.161 4.311 4.340 0.220 0.000 0.208 91 L C 2.616 179.474 176.870 -0.020 0.000 1.095 91 L CA 1.650 56.477 54.840 -0.020 0.000 0.770 91 L CB -0.424 41.626 42.059 -0.016 0.000 0.914 91 L HN 0.657 nan 8.230 nan 0.000 0.439 92 E N 0.614 120.800 120.200 -0.024 0.000 2.031 92 E HA -0.226 4.256 4.350 0.220 0.000 0.193 92 E C 2.353 178.944 176.600 -0.015 0.000 0.994 92 E CA 1.146 57.535 56.400 -0.019 0.000 0.800 92 E CB 0.077 29.764 29.700 -0.021 0.000 0.752 92 E HN 0.328 nan 8.360 nan 0.000 0.447 93 R N 0.077 120.567 120.500 -0.016 0.000 2.075 93 R HA -0.103 4.369 4.340 0.220 0.000 0.232 93 R C 1.705 177.998 176.300 -0.011 0.000 1.126 93 R CA 1.630 57.723 56.100 -0.012 0.000 0.963 93 R CB -0.093 30.199 30.300 -0.013 0.000 0.858 93 R HN 0.268 nan 8.270 nan 0.000 0.435 94 D N -1.246 119.147 120.400 -0.013 0.000 2.327 94 D HA 0.016 4.788 4.640 0.220 0.000 0.205 94 D C 1.124 177.415 176.300 -0.014 0.000 0.989 94 D CA 0.698 54.691 54.000 -0.013 0.000 0.873 94 D CB 0.330 41.122 40.800 -0.013 0.000 0.955 94 D HN 0.228 nan 8.370 nan 0.000 0.515 95 C N -1.249 118.042 119.300 -0.015 0.000 3.724 95 C HA 0.506 5.098 4.460 0.220 0.000 0.327 95 C C 1.592 176.576 174.990 -0.009 0.000 1.490 95 C CA -0.044 58.965 59.018 -0.015 0.000 1.825 95 C CB 0.193 27.919 27.740 -0.022 0.000 2.613 95 C HN 0.424 nan 8.230 nan 0.000 0.692 96 G N 1.918 110.713 108.800 -0.008 0.000 2.160 96 G HA2 -0.254 3.838 3.960 0.220 0.000 0.251 96 G HA3 -0.254 3.838 3.960 0.220 0.000 0.251 96 G C -0.175 174.724 174.900 -0.001 0.000 1.008 96 G CA 0.094 45.192 45.100 -0.003 0.000 0.724 96 G HN 0.598 nan 8.290 nan 0.000 0.514 97 I N 1.532 122.099 120.570 -0.004 0.000 2.325 97 I HA 0.348 4.650 4.170 0.220 0.000 0.291 97 I C 1.149 177.261 176.117 -0.009 0.000 1.019 97 I CA -0.371 60.928 61.300 -0.001 0.000 1.302 97 I CB 1.594 39.594 38.000 0.000 0.000 1.401 97 I HN 0.176 nan 8.210 nan 0.000 0.485 98 S N 7.645 123.342 115.700 -0.005 0.000 2.552 98 S HA 0.116 4.718 4.470 0.220 0.000 0.289 98 S C -1.409 173.169 174.600 -0.037 0.000 1.304 98 S CA -0.918 57.273 58.200 -0.015 0.000 1.063 98 S CB 0.754 63.952 63.200 -0.004 0.000 0.848 98 S HN 0.389 nan 8.310 nan 0.000 0.499 99 P HA -0.053 nan 4.420 nan 0.000 0.221 99 P C 0.551 177.752 177.300 -0.165 0.000 1.145 99 P CA 0.857 63.898 63.100 -0.099 0.000 0.795 99 P CB 0.040 31.684 31.700 -0.093 0.000 0.775 100 D N -0.858 119.467 120.400 -0.125 0.000 2.218 100 D HA -0.122 4.650 4.640 0.220 0.000 0.204 100 D C 0.930 177.170 176.300 -0.099 0.000 0.976 100 D CA 1.149 55.065 54.000 -0.140 0.000 0.853 100 D CB -0.546 40.252 40.800 -0.003 0.000 0.939 100 D HN 0.154 nan 8.370 nan 0.000 0.481 101 D N -0.091 120.276 120.400 -0.055 0.000 2.395 101 D HA 0.080 4.852 4.640 0.220 0.000 0.226 101 D C -0.623 175.664 176.300 -0.023 0.000 1.146 101 D CA 0.051 54.045 54.000 -0.011 0.000 0.830 101 D CB 0.785 41.598 40.800 0.022 0.000 0.958 101 D HN -0.057 nan 8.370 nan 0.000 0.501 102 V N 1.639 121.508 119.914 -0.075 0.000 2.444 102 V HA 0.459 4.711 4.120 0.220 0.000 0.294 102 V C 0.060 176.094 176.094 -0.100 0.000 1.022 102 V CA -0.694 61.567 62.300 -0.065 0.000 0.850 102 V CB 2.324 34.104 31.823 -0.072 0.000 0.992 102 V HN -0.092 nan 8.190 nan 0.000 0.426 103 I N 4.870 125.404 120.570 -0.061 0.000 2.498 103 I HA 0.653 4.954 4.170 0.220 0.000 0.290 103 I C -0.909 175.171 176.117 -0.062 0.000 1.032 103 I CA -0.876 60.379 61.300 -0.074 0.000 1.073 103 I CB 2.351 40.327 38.000 -0.039 0.000 1.251 103 I HN 0.294 nan 8.210 nan 0.000 0.426 104 V N 4.411 124.264 119.914 -0.102 0.000 2.588 104 V HA 0.830 5.082 4.120 0.220 0.000 0.304 104 V C -0.246 175.827 176.094 -0.035 0.000 1.042 104 V CA -0.598 61.680 62.300 -0.037 0.000 0.877 104 V CB 1.726 33.571 31.823 0.036 0.000 0.996 104 V HN 0.818 nan 8.190 nan 0.000 0.425 105 A N 4.999 127.840 122.820 0.035 0.000 2.356 105 A HA 0.911 5.363 4.320 0.220 0.000 0.310 105 A C -1.210 176.441 177.584 0.112 0.000 1.075 105 A CA -0.488 51.581 52.037 0.054 0.000 0.746 105 A CB 1.298 20.310 19.000 0.020 0.000 1.221 105 A HN 0.803 nan 8.150 nan 0.000 0.443 106 L N 2.664 123.977 121.223 0.149 0.000 2.346 106 L HA 0.763 5.235 4.340 0.220 0.000 0.274 106 L C -0.454 176.476 176.870 0.100 0.000 1.007 106 L CA -0.953 53.981 54.840 0.157 0.000 0.818 106 L CB 2.142 44.334 42.059 0.222 0.000 1.284 106 L HN 0.693 nan 8.230 nan 0.000 0.424 107 V N -0.200 119.763 119.914 0.082 0.000 2.823 107 V HA 0.638 4.890 4.120 0.220 0.000 0.312 107 V C -0.733 175.395 176.094 0.058 0.000 1.072 107 V CA -0.673 61.658 62.300 0.053 0.000 0.937 107 V CB 1.999 33.838 31.823 0.027 0.000 1.013 107 V HN 0.781 nan 8.190 nan 0.000 0.430 108 E N 2.665 122.887 120.200 0.037 0.000 2.235 108 E HA 0.635 5.117 4.350 0.220 0.000 0.265 108 E C -0.835 175.784 176.600 0.031 0.000 0.940 108 E CA -0.704 55.720 56.400 0.041 0.000 0.819 108 E CB 2.130 31.839 29.700 0.015 0.000 1.206 108 E HN 1.005 nan 8.360 nan 0.000 0.409 109 N N -0.109 118.632 118.700 0.068 0.000 3.621 109 N HA 0.384 5.256 4.740 0.220 0.000 0.345 109 N C -1.190 174.372 175.510 0.087 0.000 1.646 109 N CA -0.614 52.459 53.050 0.039 0.000 0.731 109 N CB 1.207 39.659 38.487 -0.059 0.000 2.435 109 N HN 0.348 nan 8.380 nan 0.000 0.613 110 S N -2.171 113.593 115.700 0.106 0.000 2.806 110 S HA 0.408 5.010 4.470 0.220 0.000 0.306 110 S C -0.511 174.215 174.600 0.210 0.000 1.167 110 S CA -0.407 57.851 58.200 0.098 0.000 0.847 110 S CB 0.762 63.986 63.200 0.040 0.000 1.216 110 S HN 0.406 nan 8.310 nan 0.000 0.532 111 D N 1.460 121.943 120.400 0.137 0.000 2.182 111 D HA 0.018 4.790 4.640 0.220 0.000 0.201 111 D C 1.644 178.150 176.300 0.343 0.000 0.986 111 D CA 1.599 55.743 54.000 0.239 0.000 0.847 111 D CB -0.399 40.481 40.800 0.134 0.000 0.942 111 D HN 0.540 nan 8.370 nan 0.000 0.467 112 A N 0.245 123.176 122.820 0.185 0.000 2.238 112 A HA -0.047 4.405 4.320 0.220 0.000 0.208 112 A C 0.921 178.546 177.584 0.068 0.000 1.177 112 A CA 0.587 52.696 52.037 0.119 0.000 0.804 112 A CB 0.171 19.202 19.000 0.051 0.000 0.823 112 A HN -0.039 nan 8.150 nan 0.000 0.482 113 D N -1.727 118.716 120.400 0.072 0.000 2.424 113 D HA 0.165 4.936 4.640 0.220 0.000 0.220 113 D C -0.847 175.168 176.300 -0.475 0.000 1.150 113 D CA 0.182 54.060 54.000 -0.203 0.000 0.831 113 D CB 0.122 40.755 40.800 -0.278 0.000 0.981 113 D HN 0.571 nan 8.370 nan 0.000 0.500 114 W N 0.380 121.621 121.300 -0.099 0.000 2.819 114 W HA 0.441 5.171 4.660 0.118 0.000 0.337 114 W C -0.091 176.149 176.519 -0.464 0.000 1.077 114 W CA -0.903 56.222 57.345 -0.366 0.000 1.226 114 W CB 1.712 30.924 29.460 -0.412 0.000 1.419 114 W HN -0.392 nan 8.180 nan 0.000 0.502 115 S N 2.454 117.919 115.700 -0.391 0.000 2.789 115 S HA 0.363 4.965 4.470 0.220 0.000 0.286 115 S C -0.241 174.115 174.600 -0.408 0.000 1.153 115 S CA -0.573 57.436 58.200 -0.319 0.000 1.084 115 S CB 0.029 63.135 63.200 -0.157 0.000 1.036 115 S HN 0.363 nan 8.310 nan 0.000 0.484 116 F N 3.271 123.180 119.950 -0.069 0.000 2.710 116 F HA 0.433 5.068 4.527 0.181 0.000 0.298 116 F C 1.618 177.423 175.800 0.009 0.000 1.137 116 F CA 0.642 58.607 58.000 -0.058 0.000 1.444 116 F CB 0.468 39.398 39.000 -0.117 0.000 1.111 116 F HN 0.720 nan 8.300 nan 0.000 0.580 117 G N -1.561 107.304 108.800 0.109 0.000 2.519 117 G HA2 0.404 4.496 3.960 0.220 0.000 0.292 117 G HA3 0.404 4.496 3.960 0.220 0.000 0.292 117 G C -0.149 174.776 174.900 0.043 0.000 1.507 117 G CA -1.010 44.141 45.100 0.085 0.000 0.806 117 G HN -0.024 nan 8.290 nan 0.000 0.523 118 R N -0.671 119.848 120.500 0.032 0.000 3.946 118 R HA -0.247 4.225 4.340 0.220 0.000 0.329 118 R C 1.550 177.855 176.300 0.008 0.000 1.209 118 R CA 1.731 57.842 56.100 0.019 0.000 0.909 118 R CB -1.464 28.849 30.300 0.022 0.000 1.355 118 R HN 2.569 nan 8.270 nan 0.000 0.539 119 G N 0.147 108.946 108.800 -0.001 0.000 2.153 119 G HA2 -0.382 3.710 3.960 0.220 0.000 0.252 119 G HA3 -0.382 3.710 3.960 0.220 0.000 0.252 119 G C 0.090 174.982 174.900 -0.013 0.000 0.994 119 G CA 0.762 45.855 45.100 -0.013 0.000 0.698 119 G HN 0.425 nan 8.290 nan 0.000 0.521 120 R N -0.171 120.324 120.500 -0.008 0.000 2.486 120 R HA 0.676 5.147 4.340 0.220 0.000 0.286 120 R C 0.241 176.531 176.300 -0.017 0.000 0.999 120 R CA -0.035 56.062 56.100 -0.004 0.000 0.993 120 R CB 1.449 31.753 30.300 0.007 0.000 1.084 120 R HN 0.460 nan 8.270 nan 0.000 0.487 121 A N 2.357 125.173 122.820 -0.006 0.000 2.736 121 A HA 0.195 4.647 4.320 0.220 0.000 0.335 121 A C 0.260 177.849 177.584 0.008 0.000 1.446 121 A CA -0.551 51.487 52.037 0.000 0.000 1.028 121 A CB 0.131 19.151 19.000 0.032 0.000 1.154 121 A HN 0.841 nan 8.150 nan 0.000 0.507 122 E N 1.025 121.195 120.200 -0.050 0.000 2.268 122 E HA -0.118 4.364 4.350 0.220 0.000 0.195 122 E C 0.456 177.023 176.600 -0.055 0.000 0.995 122 E CA 1.274 57.632 56.400 -0.070 0.000 0.836 122 E CB -0.258 29.384 29.700 -0.097 0.000 0.763 122 E HN 0.792 nan 8.360 nan 0.000 0.491 123 F N 0.094 120.128 119.950 0.140 0.000 2.259 123 F HA -0.018 4.629 4.527 0.200 0.000 0.298 123 F C 1.794 177.633 175.800 0.064 0.000 1.088 123 F CA 0.676 58.731 58.000 0.092 0.000 1.358 123 F CB -0.412 38.651 39.000 0.105 0.000 1.040 123 F HN 0.008 nan 8.300 nan 0.000 0.505 124 L N -0.446 120.912 121.223 0.224 0.000 2.072 124 L HA -0.147 4.325 4.340 0.220 0.000 0.205 124 L C 2.575 179.500 176.870 0.092 0.000 1.079 124 L CA 1.794 56.716 54.840 0.136 0.000 0.752 124 L CB -1.216 40.903 42.059 0.100 0.000 0.906 124 L HN 0.239 nan 8.230 nan 0.000 0.436 125 T N -3.328 111.271 114.554 0.074 0.000 2.995 125 T HA 0.044 4.525 4.350 0.220 0.000 0.269 125 T C 1.510 176.242 174.700 0.053 0.000 1.091 125 T CA 0.765 62.895 62.100 0.050 0.000 1.128 125 T CB 0.085 68.973 68.868 0.033 0.000 0.891 125 T HN 0.513 nan 8.240 nan 0.000 0.492 126 G N 1.165 110.011 108.800 0.076 0.000 2.141 126 G HA2 -0.232 3.859 3.960 0.220 0.000 0.242 126 G HA3 -0.232 3.859 3.960 0.220 0.000 0.242 126 G C 0.507 175.441 174.900 0.057 0.000 0.982 126 G CA 0.304 45.449 45.100 0.076 0.000 0.662 126 G HN 0.516 nan 8.290 nan 0.000 0.527 127 D N -0.107 120.316 120.400 0.039 0.000 2.219 127 D HA 0.040 4.812 4.640 0.220 0.000 0.205 127 D C 1.277 177.583 176.300 0.009 0.000 0.970 127 D CA 0.947 54.956 54.000 0.015 0.000 0.851 127 D CB 0.269 41.068 40.800 -0.001 0.000 0.943 127 D HN 0.481 nan 8.370 nan 0.000 0.488 128 L N 0.561 121.802 121.223 0.030 0.000 2.376 128 L HA 0.467 4.939 4.340 0.220 0.000 0.275 128 L C -0.429 176.606 176.870 0.274 0.000 0.987 128 L CA -0.686 54.210 54.840 0.093 0.000 0.828 128 L CB 2.415 44.457 42.059 -0.028 0.000 1.249 128 L HN -0.235 nan 8.230 nan 0.000 0.409 129 V N 0.000 120.024 119.914 0.184 0.000 2.409 129 V HA 0.000 4.252 4.120 0.220 0.000 0.244 129 V CA 0.000 62.382 62.300 0.137 0.000 1.235 129 V CB 0.000 31.861 31.823 0.064 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556