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 3i9v_1_H DATA FIRST_RESID 3 DATA SEQUENCE ASSERELYEA WVELLSWMRE YAQAKGVRFE KEADFPDFIY RMERPYDLPT DATA SEQUENCE TIMTASLSDG LGEPFLLADV SPRHAKLKRI GLRLPRAHIH LHAHYEPGKG DATA SEQUENCE LVTGKIPLTK ERFFALADRA REALAFA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.595 177.584 0.019 0.000 1.274 3 A CA 0.000 52.053 52.037 0.026 0.000 0.836 3 A CB 0.000 19.022 19.000 0.037 0.000 0.831 4 S N 0.204 115.914 115.700 0.017 0.000 2.548 4 S HA 0.032 4.502 4.470 -0.000 0.000 0.215 4 S C 1.764 176.352 174.600 -0.021 0.000 0.976 4 S CA 1.485 59.686 58.200 0.002 0.000 0.908 4 S CB -0.578 62.625 63.200 0.004 0.000 0.781 4 S HN 2.014 nan 8.310 nan 0.000 0.519 5 S N 2.479 118.177 115.700 -0.003 0.000 2.374 5 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 5 S C 1.694 176.214 174.600 -0.133 0.000 1.037 5 S CA 1.419 59.593 58.200 -0.043 0.000 1.024 5 S CB -0.969 62.285 63.200 0.091 0.000 0.861 5 S HN 0.678 nan 8.310 nan 0.000 0.456 6 E N 0.975 121.142 120.200 -0.055 0.000 2.136 6 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 6 E C 2.412 179.024 176.600 0.021 0.000 1.019 6 E CA 1.487 57.860 56.400 -0.044 0.000 0.819 6 E CB -0.246 29.487 29.700 0.055 0.000 0.739 6 E HN 0.575 nan 8.360 nan 0.000 0.458 7 R N 0.643 121.152 120.500 0.016 0.000 2.090 7 R HA -0.147 4.193 4.340 -0.000 0.000 0.228 7 R C 2.046 178.312 176.300 -0.057 0.000 1.110 7 R CA 1.256 57.376 56.100 0.033 0.000 0.973 7 R CB 0.066 30.356 30.300 -0.016 0.000 0.869 7 R HN 0.000 nan 8.270 nan 0.000 0.440 8 E N 0.454 120.527 120.200 -0.213 0.000 2.152 8 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 8 E C 1.781 178.063 176.600 -0.530 0.000 0.983 8 E CA 0.510 56.670 56.400 -0.400 0.000 0.818 8 E CB -0.086 29.252 29.700 -0.604 0.000 0.758 8 E HN 0.239 nan 8.360 nan 0.000 0.467 9 L N -0.477 120.441 121.223 -0.507 0.000 2.056 9 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 9 L C 1.686 178.414 176.870 -0.236 0.000 1.078 9 L CA 1.711 56.328 54.840 -0.373 0.000 0.749 9 L CB -0.556 41.291 42.059 -0.354 0.000 0.901 9 L HN 0.166 nan 8.230 nan 0.000 0.433 10 Y N 0.326 120.581 120.300 -0.075 0.000 2.242 10 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 10 Y C 2.696 178.622 175.900 0.045 0.000 1.137 10 Y CA 1.659 59.774 58.100 0.025 0.000 1.181 10 Y CB -0.572 37.862 38.460 -0.044 0.000 0.989 10 Y HN 0.399 nan 8.280 nan 0.000 0.527 11 E N 0.095 120.345 120.200 0.083 0.000 2.097 11 E HA -0.261 4.088 4.350 -0.000 0.000 0.196 11 E C 2.232 178.815 176.600 -0.028 0.000 1.000 11 E CA 1.282 57.686 56.400 0.006 0.000 0.804 11 E CB -0.207 29.463 29.700 -0.051 0.000 0.740 11 E HN 0.420 nan 8.360 nan 0.000 0.454 12 A N 0.958 123.753 122.820 -0.041 0.000 2.066 12 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 12 A C 1.882 179.426 177.584 -0.068 0.000 1.157 12 A CA 0.695 52.694 52.037 -0.063 0.000 0.670 12 A CB -0.959 18.044 19.000 0.005 0.000 0.804 12 A HN 0.723 nan 8.150 nan 0.000 0.453 13 W N 0.802 122.010 121.300 -0.152 0.000 2.409 13 W HA -0.155 4.505 4.660 -0.000 0.000 0.299 13 W C 1.446 177.875 176.519 -0.150 0.000 1.203 13 W CA 1.757 59.025 57.345 -0.128 0.000 1.298 13 W CB -0.081 29.382 29.460 0.005 0.000 1.127 13 W HN 0.174 nan 8.180 nan 0.000 0.528 14 V N 1.377 121.145 119.914 -0.244 0.000 2.282 14 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 14 V C 2.212 178.024 176.094 -0.470 0.000 1.057 14 V CA 2.589 64.672 62.300 -0.361 0.000 1.032 14 V CB -1.300 30.428 31.823 -0.159 0.000 0.645 14 V HN 0.103 nan 8.190 nan 0.000 0.447 15 E N 0.028 119.953 120.200 -0.460 0.000 2.072 15 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 15 E C 2.073 177.963 176.600 -1.184 0.000 0.985 15 E CA 0.928 56.940 56.400 -0.646 0.000 0.801 15 E CB -0.462 28.924 29.700 -0.522 0.000 0.750 15 E HN 0.373 nan 8.360 nan 0.000 0.452 16 L N 0.565 121.077 121.223 -1.185 0.000 2.043 16 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 16 L C 2.084 178.428 176.870 -0.878 0.000 1.075 16 L CA 1.743 55.836 54.840 -1.245 0.000 0.752 16 L CB -0.875 40.735 42.059 -0.748 0.000 0.891 16 L HN 0.318 nan 8.230 nan 0.000 0.432 17 L N -0.447 120.284 121.223 -0.819 0.000 2.079 17 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 17 L C 2.825 179.498 176.870 -0.329 0.000 1.081 17 L CA 1.489 55.988 54.840 -0.568 0.000 0.752 17 L CB -0.599 41.042 42.059 -0.697 0.000 0.896 17 L HN 0.338 nan 8.230 nan 0.000 0.433 18 S N -0.827 114.640 115.700 -0.388 0.000 2.368 18 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 18 S C 1.763 176.392 174.600 0.049 0.000 1.030 18 S CA 1.088 59.173 58.200 -0.192 0.000 0.999 18 S CB -0.237 62.849 63.200 -0.190 0.000 0.844 18 S HN 0.436 nan 8.310 nan 0.000 0.459 19 W N 1.474 122.709 121.300 -0.109 0.000 2.388 19 W HA 0.124 4.784 4.660 -0.000 0.000 0.294 19 W C 2.369 178.923 176.519 0.059 0.000 1.212 19 W CA 0.110 57.452 57.345 -0.006 0.000 1.271 19 W CB -1.374 27.978 29.460 -0.180 0.000 1.126 19 W HN 0.384 nan 8.180 nan 0.000 0.535 20 M N -0.079 119.664 119.600 0.238 0.000 2.080 20 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 20 M C 2.213 178.721 176.300 0.348 0.000 1.068 20 M CA 1.703 57.229 55.300 0.377 0.000 1.109 20 M CB -0.791 32.047 32.600 0.397 0.000 1.342 20 M HN -0.114 nan 8.290 nan 0.000 0.405 21 R N -0.008 120.519 120.500 0.045 0.000 2.148 21 R HA -0.141 4.199 4.340 -0.000 0.000 0.227 21 R C 2.038 178.342 176.300 0.006 0.000 1.103 21 R CA 1.285 57.242 56.100 -0.237 0.000 0.983 21 R CB -0.225 29.781 30.300 -0.490 0.000 0.874 21 R HN 0.527 nan 8.270 nan 0.000 0.451 22 E N 0.059 120.344 120.200 0.141 0.000 2.008 22 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 22 E C 1.797 178.561 176.600 0.273 0.000 0.986 22 E CA 0.857 57.389 56.400 0.220 0.000 0.807 22 E CB -0.334 29.579 29.700 0.355 0.000 0.766 22 E HN 0.240 nan 8.360 nan 0.000 0.450 23 Y N 1.042 121.444 120.300 0.170 0.000 2.139 23 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 23 Y C 2.024 178.002 175.900 0.130 0.000 1.179 23 Y CA 2.081 60.239 58.100 0.096 0.000 1.161 23 Y CB -0.639 37.684 38.460 -0.227 0.000 0.970 23 Y HN 0.226 nan 8.280 nan 0.000 0.511 24 A N 0.150 123.180 122.820 0.349 0.000 1.851 24 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 24 A C 2.288 179.948 177.584 0.125 0.000 1.195 24 A CA 2.017 54.220 52.037 0.275 0.000 0.622 24 A CB -1.053 18.140 19.000 0.322 0.000 0.831 24 A HN 0.590 nan 8.150 nan 0.000 0.444 25 Q N -0.526 119.325 119.800 0.084 0.000 2.050 25 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 25 Q C 2.358 178.370 176.000 0.020 0.000 0.980 25 Q CA 1.679 57.507 55.803 0.041 0.000 0.840 25 Q CB -0.436 28.316 28.738 0.022 0.000 0.898 25 Q HN 0.576 nan 8.270 nan 0.000 0.424 26 A N 1.818 124.649 122.820 0.019 0.000 1.842 26 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 26 A C 1.778 179.312 177.584 -0.083 0.000 1.206 26 A CA 1.941 53.968 52.037 -0.017 0.000 0.630 26 A CB -0.450 18.564 19.000 0.022 0.000 0.839 26 A HN 0.253 nan 8.150 nan 0.000 0.447 27 K N -0.267 120.012 120.400 -0.201 0.000 2.522 27 K HA 0.177 4.497 4.320 -0.000 0.000 0.194 27 K C 0.832 177.388 176.600 -0.073 0.000 1.026 27 K CA 0.593 56.758 56.287 -0.204 0.000 1.119 27 K CB -0.984 31.257 32.500 -0.430 0.000 0.856 27 K HN 0.885 nan 8.250 nan 0.000 0.513 28 G N 1.760 110.547 108.800 -0.022 0.000 2.372 28 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.290 28 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.290 28 G C -0.302 174.636 174.900 0.064 0.000 0.965 28 G CA 0.560 45.674 45.100 0.024 0.000 1.263 28 G HN 0.266 nan 8.290 nan 0.000 0.498 29 V N 1.770 121.752 119.914 0.114 0.000 2.841 29 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 29 V C 0.482 176.682 176.094 0.176 0.000 1.090 29 V CA -1.541 60.868 62.300 0.182 0.000 0.930 29 V CB 1.719 33.736 31.823 0.322 0.000 1.014 29 V HN 0.513 nan 8.190 nan 0.000 0.425 30 R N 3.767 124.349 120.500 0.136 0.000 2.502 30 R HA 0.092 4.432 4.340 -0.000 0.000 0.292 30 R C -0.787 175.580 176.300 0.111 0.000 0.998 30 R CA 0.260 56.423 56.100 0.104 0.000 1.056 30 R CB 0.060 30.389 30.300 0.048 0.000 0.939 30 R HN 0.607 nan 8.270 nan 0.000 0.411 31 F N 2.236 122.186 119.950 0.000 0.000 2.415 31 F HA 0.260 4.787 4.527 -0.000 0.000 0.348 31 F C -0.096 175.680 175.800 -0.040 0.000 1.119 31 F CA -0.590 57.396 58.000 -0.022 0.000 1.069 31 F CB 1.095 40.095 39.000 -0.000 0.000 1.124 31 F HN 0.399 nan 8.300 nan 0.000 0.472 32 E N 5.946 125.864 120.200 -0.470 0.000 2.216 32 E HA 0.133 4.483 4.350 -0.000 0.000 0.260 32 E C -1.130 175.227 176.600 -0.404 0.000 0.880 32 E CA -0.959 55.285 56.400 -0.260 0.000 0.765 32 E CB 1.415 31.005 29.700 -0.183 0.000 1.174 32 E HN 0.622 nan 8.360 nan 0.000 0.417 33 K N 3.533 123.853 120.400 -0.133 0.000 2.402 33 K HA -0.041 4.279 4.320 -0.000 0.000 0.285 33 K C 0.407 176.942 176.600 -0.108 0.000 1.054 33 K CA 0.299 56.535 56.287 -0.083 0.000 1.001 33 K CB 0.672 33.202 32.500 0.050 0.000 0.946 33 K HN 0.415 nan 8.250 nan 0.000 0.473 34 E N 3.160 123.278 120.200 -0.136 0.000 2.140 34 E HA 0.158 4.508 4.350 -0.000 0.000 0.191 34 E C -0.721 175.826 176.600 -0.088 0.000 0.973 34 E CA 0.846 57.175 56.400 -0.117 0.000 0.829 34 E CB 0.557 30.176 29.700 -0.135 0.000 0.781 34 E HN 0.675 nan 8.360 nan 0.000 0.466 35 A N 0.094 122.859 122.820 -0.092 0.000 2.582 35 A HA 0.474 4.794 4.320 -0.000 0.000 0.297 35 A C -1.595 175.907 177.584 -0.137 0.000 1.059 35 A CA -0.862 51.118 52.037 -0.095 0.000 0.705 35 A CB 0.870 19.816 19.000 -0.091 0.000 1.279 35 A HN 0.043 nan 8.150 nan 0.000 0.404 36 D N 0.265 120.599 120.400 -0.111 0.000 2.294 36 D HA 0.549 5.189 4.640 -0.000 0.000 0.250 36 D C -0.491 175.752 176.300 -0.094 0.000 1.058 36 D CA 0.182 54.108 54.000 -0.123 0.000 0.950 36 D CB 0.484 41.242 40.800 -0.070 0.000 1.158 36 D HN 0.382 nan 8.370 nan 0.000 0.453 37 F N 1.252 121.215 119.950 0.022 0.000 2.541 37 F HA 0.146 4.673 4.527 -0.000 0.000 0.378 37 F C -1.192 174.674 175.800 0.110 0.000 1.068 37 F CA -1.292 56.755 58.000 0.079 0.000 1.199 37 F CB 0.839 39.922 39.000 0.138 0.000 1.091 37 F HN 0.343 nan 8.300 nan 0.000 0.555 38 P HA -0.173 nan 4.420 nan 0.000 0.223 38 P C 0.955 178.447 177.300 0.320 0.000 1.151 38 P CA 1.059 64.327 63.100 0.279 0.000 0.787 38 P CB 0.013 31.931 31.700 0.363 0.000 0.788 39 D N -1.477 119.128 120.400 0.341 0.000 2.358 39 D HA -0.125 4.515 4.640 -0.000 0.000 0.241 39 D C 0.920 177.416 176.300 0.328 0.000 1.094 39 D CA 0.179 54.353 54.000 0.290 0.000 0.907 39 D CB -0.530 40.377 40.800 0.179 0.000 0.893 39 D HN 0.185 nan 8.370 nan 0.000 0.528 40 F N -0.027 119.967 119.950 0.073 0.000 2.495 40 F HA 0.265 4.792 4.527 -0.000 0.000 0.272 40 F C 1.954 177.627 175.800 -0.211 0.000 0.919 40 F CA -0.213 57.650 58.000 -0.228 0.000 1.178 40 F CB -0.114 38.624 39.000 -0.437 0.000 1.030 40 F HN -0.216 nan 8.300 nan 0.000 0.777 41 I N 0.214 120.797 120.570 0.023 0.000 2.151 41 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 41 I C 1.273 177.141 176.117 -0.415 0.000 1.080 41 I CA 1.882 63.010 61.300 -0.287 0.000 1.339 41 I CB -0.424 37.253 38.000 -0.537 0.000 1.039 41 I HN 0.222 nan 8.210 nan 0.000 0.409 42 Y N 0.139 120.442 120.300 0.005 0.000 2.458 42 Y HA 0.204 4.754 4.550 -0.000 0.000 0.256 42 Y C 1.188 177.075 175.900 -0.021 0.000 1.159 42 Y CA -0.642 57.454 58.100 -0.005 0.000 1.261 42 Y CB -0.226 38.253 38.460 0.031 0.000 1.119 42 Y HN 0.033 nan 8.280 nan 0.000 0.524 43 R N 0.984 121.510 120.500 0.045 0.000 2.489 43 R HA 0.151 4.491 4.340 -0.000 0.000 0.287 43 R C -0.456 175.803 176.300 -0.069 0.000 1.053 43 R CA 0.370 56.472 56.100 0.005 0.000 1.036 43 R CB 0.572 30.860 30.300 -0.020 0.000 0.966 43 R HN 0.312 nan 8.270 nan 0.000 0.432 44 M N 2.378 121.964 119.600 -0.024 0.000 2.094 44 M HA 0.043 4.523 4.480 -0.000 0.000 0.163 44 M C 1.756 178.024 176.300 -0.053 0.000 1.495 44 M CA 0.292 55.569 55.300 -0.040 0.000 1.481 44 M CB -0.214 32.383 32.600 -0.006 0.000 0.856 44 M HN 0.699 nan 8.290 nan 0.000 0.650 45 E N 1.148 121.331 120.200 -0.028 0.000 2.409 45 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 45 E C 0.128 176.720 176.600 -0.014 0.000 1.024 45 E CA 0.553 56.939 56.400 -0.024 0.000 0.861 45 E CB -0.396 29.296 29.700 -0.014 0.000 0.788 45 E HN 0.365 nan 8.360 nan 0.000 0.521 46 R N 2.443 122.941 120.500 -0.003 0.000 2.679 46 R HA 0.134 4.474 4.340 -0.000 0.000 0.268 46 R C -1.922 174.394 176.300 0.027 0.000 1.044 46 R CA -1.050 55.061 56.100 0.019 0.000 1.105 46 R CB -0.013 30.314 30.300 0.044 0.000 0.989 46 R HN 0.169 nan 8.270 nan 0.000 0.447 47 P HA 0.004 nan 4.420 nan 0.000 0.274 47 P C -1.539 175.819 177.300 0.097 0.000 1.231 47 P CA 0.075 63.204 63.100 0.048 0.000 0.790 47 P CB 0.628 32.340 31.700 0.019 0.000 0.951 48 Y N 2.017 122.293 120.300 -0.041 0.000 2.307 48 Y HA 0.201 4.751 4.550 -0.000 0.000 0.323 48 Y C -0.092 175.794 175.900 -0.023 0.000 1.100 48 Y CA -0.512 57.568 58.100 -0.034 0.000 1.140 48 Y CB 1.232 39.695 38.460 0.005 0.000 1.159 48 Y HN 0.304 nan 8.280 nan 0.000 0.436 49 D N 3.412 123.622 120.400 -0.316 0.000 2.433 49 D HA 0.062 4.702 4.640 -0.000 0.000 0.211 49 D C 0.169 176.304 176.300 -0.275 0.000 1.114 49 D CA 0.017 53.904 54.000 -0.189 0.000 0.837 49 D CB 0.322 41.033 40.800 -0.148 0.000 0.984 49 D HN 0.300 nan 8.370 nan 0.000 0.505 50 L N 1.642 122.497 121.223 -0.614 0.000 2.503 50 L HA 0.125 4.465 4.340 -0.000 0.000 0.287 50 L C -1.166 175.638 176.870 -0.110 0.000 1.252 50 L CA -0.761 53.782 54.840 -0.495 0.000 0.835 50 L CB 0.227 41.787 42.059 -0.831 0.000 1.099 50 L HN -0.159 nan 8.230 nan 0.000 0.516 51 P HA 0.039 nan 4.420 nan 0.000 0.219 51 P C -0.397 176.944 177.300 0.068 0.000 1.154 51 P CA 0.709 63.825 63.100 0.027 0.000 0.826 51 P CB 0.250 31.965 31.700 0.025 0.000 0.795 52 T N -3.911 110.718 114.554 0.124 0.000 2.883 52 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 52 T C 0.558 175.365 174.700 0.177 0.000 1.041 52 T CA -0.268 61.903 62.100 0.118 0.000 1.007 52 T CB 1.252 70.189 68.868 0.116 0.000 1.220 52 T HN -0.039 nan 8.240 nan 0.000 0.552 53 T N -1.917 112.640 114.554 0.005 0.000 3.132 53 T HA 0.356 4.706 4.350 -0.000 0.000 0.274 53 T C 0.281 174.992 174.700 0.018 0.000 1.011 53 T CA -0.528 61.485 62.100 -0.145 0.000 0.899 53 T CB -0.522 67.808 68.868 -0.896 0.000 1.089 53 T HN 0.706 nan 8.240 nan 0.000 0.543 54 I N 1.186 121.827 120.570 0.118 0.000 2.355 54 I HA 0.503 4.673 4.170 -0.000 0.000 0.288 54 I C 0.683 176.797 176.117 -0.005 0.000 0.999 54 I CA -1.110 60.202 61.300 0.021 0.000 1.163 54 I CB 1.815 39.851 38.000 0.060 0.000 1.316 54 I HN 0.211 nan 8.210 nan 0.000 0.454 55 M N 5.660 124.987 119.600 -0.456 0.000 2.615 55 M HA 0.245 4.725 4.480 -0.000 0.000 0.262 55 M C -0.578 175.543 176.300 -0.298 0.000 1.198 55 M CA 0.859 55.647 55.300 -0.853 0.000 1.165 55 M CB 0.639 32.365 32.600 -1.457 0.000 1.310 55 M HN 0.540 nan 8.290 nan 0.000 0.494 56 T N 1.805 116.278 114.554 -0.135 0.000 2.815 56 T HA 0.743 5.093 4.350 -0.000 0.000 0.289 56 T C -0.771 173.918 174.700 -0.018 0.000 1.000 56 T CA -0.649 61.420 62.100 -0.050 0.000 0.958 56 T CB 1.565 70.368 68.868 -0.109 0.000 0.944 56 T HN 0.325 nan 8.240 nan 0.000 0.442 57 A N 2.663 125.501 122.820 0.029 0.000 2.313 57 A HA 0.998 5.318 4.320 -0.000 0.000 0.323 57 A C 0.008 177.428 177.584 -0.274 0.000 1.133 57 A CA -0.779 51.142 52.037 -0.195 0.000 0.847 57 A CB 1.409 20.280 19.000 -0.215 0.000 1.308 57 A HN 1.021 nan 8.150 nan 0.000 0.475 58 S N -0.532 114.864 115.700 -0.507 0.000 2.565 58 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 58 S C -1.565 172.716 174.600 -0.532 0.000 1.153 58 S CA -0.638 57.308 58.200 -0.424 0.000 0.835 58 S CB 0.753 63.755 63.200 -0.329 0.000 1.122 58 S HN 0.738 nan 8.310 nan 0.000 0.462 59 L N 2.717 123.638 121.223 -0.504 0.000 2.324 59 L HA 0.529 4.869 4.340 -0.000 0.000 0.274 59 L C -0.158 176.190 176.870 -0.869 0.000 1.012 59 L CA -0.356 54.145 54.840 -0.565 0.000 0.859 59 L CB 1.507 43.228 42.059 -0.563 0.000 1.224 59 L HN 0.709 nan 8.230 nan 0.000 0.429 60 S N 0.629 116.054 115.700 -0.458 0.000 2.722 60 S HA 0.442 4.912 4.470 -0.000 0.000 0.292 60 S C -0.402 174.179 174.600 -0.031 0.000 1.135 60 S CA -0.914 57.102 58.200 -0.306 0.000 1.003 60 S CB 1.839 64.929 63.200 -0.183 0.000 1.067 60 S HN 0.693 nan 8.310 nan 0.000 0.546 61 D N 0.004 120.470 120.400 0.110 0.000 2.511 61 D HA 0.414 5.054 4.640 -0.000 0.000 0.283 61 D C 1.548 177.912 176.300 0.106 0.000 1.198 61 D CA -0.273 53.857 54.000 0.217 0.000 1.097 61 D CB -0.776 40.183 40.800 0.265 0.000 1.160 61 D HN 0.479 nan 8.370 nan 0.000 0.589 62 G N -0.926 107.935 108.800 0.102 0.000 2.402 62 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 62 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 62 G C 1.345 176.270 174.900 0.042 0.000 1.162 62 G CA 0.420 45.561 45.100 0.067 0.000 0.777 62 G HN 0.278 nan 8.290 nan 0.000 0.539 63 L N 0.828 122.074 121.223 0.039 0.000 2.362 63 L HA 0.217 4.557 4.340 -0.000 0.000 0.219 63 L C 2.415 179.266 176.870 -0.033 0.000 1.134 63 L CA 1.163 56.005 54.840 0.004 0.000 0.807 63 L CB -0.675 41.379 42.059 -0.008 0.000 0.927 63 L HN 0.493 nan 8.230 nan 0.000 0.447 64 G N -1.741 107.038 108.800 -0.034 0.000 2.195 64 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 64 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 64 G C 0.377 175.211 174.900 -0.110 0.000 0.984 64 G CA -0.103 44.960 45.100 -0.062 0.000 0.633 64 G HN 0.331 nan 8.290 nan 0.000 0.525 65 E N 1.852 121.963 120.200 -0.148 0.000 2.299 65 E HA 0.310 4.660 4.350 -0.000 0.000 0.272 65 E C -2.301 174.197 176.600 -0.170 0.000 1.043 65 E CA -1.291 54.977 56.400 -0.220 0.000 0.895 65 E CB 1.149 30.590 29.700 -0.432 0.000 1.011 65 E HN 0.269 nan 8.360 nan 0.000 0.432 66 P HA 0.093 nan 4.420 nan 0.000 0.277 66 P C -0.072 177.137 177.300 -0.152 0.000 1.240 66 P CA -0.216 62.733 63.100 -0.253 0.000 0.798 66 P CB 0.276 31.825 31.700 -0.251 0.000 0.979 67 F N 0.050 119.957 119.950 -0.070 0.000 2.706 67 F HA 0.497 5.024 4.527 -0.000 0.000 0.313 67 F C -0.307 175.444 175.800 -0.082 0.000 1.096 67 F CA -0.322 57.645 58.000 -0.055 0.000 1.219 67 F CB 0.414 39.402 39.000 -0.019 0.000 1.051 67 F HN 0.045 nan 8.300 nan 0.000 0.568 68 L N 2.601 123.636 121.223 -0.312 0.000 2.493 68 L HA 0.610 4.950 4.340 -0.000 0.000 0.265 68 L C -2.047 174.691 176.870 -0.220 0.000 0.954 68 L CA -0.600 54.122 54.840 -0.196 0.000 0.844 68 L CB 2.308 44.241 42.059 -0.210 0.000 1.302 68 L HN 0.194 nan 8.230 nan 0.000 0.405 69 L N 3.833 124.983 121.223 -0.122 0.000 2.386 69 L HA 0.853 5.193 4.340 -0.000 0.000 0.271 69 L C -0.377 176.475 176.870 -0.030 0.000 0.993 69 L CA -0.396 54.381 54.840 -0.105 0.000 0.819 69 L CB 2.061 44.059 42.059 -0.103 0.000 1.294 69 L HN 0.808 nan 8.230 nan 0.000 0.414 70 A N 2.823 125.649 122.820 0.010 0.000 2.435 70 A HA 0.836 5.156 4.320 -0.000 0.000 0.304 70 A C -1.718 175.968 177.584 0.170 0.000 1.064 70 A CA -0.471 51.648 52.037 0.136 0.000 0.727 70 A CB 1.559 20.706 19.000 0.244 0.000 1.284 70 A HN 0.731 nan 8.150 nan 0.000 0.415 71 D N -0.025 120.381 120.400 0.011 0.000 2.663 71 D HA 0.441 5.081 4.640 -0.000 0.000 0.233 71 D C -1.790 174.088 176.300 -0.704 0.000 1.240 71 D CA -0.295 53.495 54.000 -0.350 0.000 0.774 71 D CB 1.561 42.225 40.800 -0.227 0.000 1.443 71 D HN 0.797 nan 8.370 nan 0.000 0.441 72 V N 0.286 119.571 119.914 -1.048 0.000 2.864 72 V HA 0.641 4.761 4.120 -0.000 0.000 0.314 72 V C -0.423 175.463 176.094 -0.345 0.000 1.073 72 V CA -0.311 61.527 62.300 -0.770 0.000 0.956 72 V CB 1.954 33.113 31.823 -1.106 0.000 1.023 72 V HN 0.830 nan 8.190 nan 0.000 0.435 73 S N 6.484 122.080 115.700 -0.174 0.000 2.565 73 S HA 0.577 5.047 4.470 -0.000 0.000 0.274 73 S C -2.445 172.265 174.600 0.183 0.000 1.309 73 S CA -1.053 57.145 58.200 -0.002 0.000 1.043 73 S CB 0.940 64.133 63.200 -0.013 0.000 0.939 73 S HN 0.800 nan 8.310 nan 0.000 0.504 74 P HA 0.011 nan 4.420 nan 0.000 0.273 74 P C 0.433 177.772 177.300 0.066 0.000 1.252 74 P CA -0.332 62.910 63.100 0.237 0.000 0.809 74 P CB 0.573 32.403 31.700 0.216 0.000 1.017 75 R N -0.473 119.907 120.500 -0.200 0.000 2.193 75 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 75 R C 1.477 177.660 176.300 -0.196 0.000 1.055 75 R CA 0.916 56.840 56.100 -0.294 0.000 0.995 75 R CB -0.113 29.805 30.300 -0.636 0.000 0.893 75 R HN 0.507 nan 8.270 nan 0.000 0.459 76 H N -1.107 117.973 119.070 0.017 0.000 2.586 76 H HA 0.321 4.877 4.556 -0.000 0.000 0.273 76 H C -0.087 175.264 175.328 0.038 0.000 0.997 76 H CA 0.308 56.371 56.048 0.024 0.000 1.177 76 H CB 0.605 30.382 29.762 0.025 0.000 1.471 76 H HN 0.164 nan 8.280 nan 0.000 0.538 77 A N 0.794 123.698 122.820 0.140 0.000 2.282 77 A HA 0.492 4.812 4.320 -0.000 0.000 0.319 77 A C 0.225 177.856 177.584 0.078 0.000 1.121 77 A CA -0.514 51.584 52.037 0.101 0.000 0.836 77 A CB 1.496 20.549 19.000 0.089 0.000 1.146 77 A HN 0.020 nan 8.150 nan 0.000 0.494 78 K N -0.207 120.231 120.400 0.063 0.000 2.090 78 K HA 0.583 4.903 4.320 -0.000 0.000 0.249 78 K C -0.365 176.267 176.600 0.052 0.000 0.995 78 K CA -0.626 55.693 56.287 0.054 0.000 0.914 78 K CB 0.285 32.813 32.500 0.045 0.000 1.057 78 K HN 0.614 nan 8.250 nan 0.000 0.462 79 L N 0.914 122.169 121.223 0.054 0.000 3.597 79 L HA -0.256 4.084 4.340 -0.000 0.000 0.440 79 L C -0.719 176.194 176.870 0.070 0.000 1.277 79 L CA 0.893 55.775 54.840 0.071 0.000 0.852 79 L CB -1.850 40.255 42.059 0.076 0.000 1.708 79 L HN 0.652 nan 8.230 nan 0.000 0.885 80 K N 1.615 122.038 120.400 0.038 0.000 2.466 80 K HA 0.195 4.515 4.320 -0.000 0.000 0.278 80 K C 0.895 177.477 176.600 -0.029 0.000 1.048 80 K CA 0.034 56.308 56.287 -0.022 0.000 1.088 80 K CB 0.457 32.907 32.500 -0.084 0.000 0.884 80 K HN 0.297 nan 8.250 nan 0.000 0.478 81 R N 3.775 124.220 120.500 -0.091 0.000 2.837 81 R HA 0.475 4.815 4.340 -0.000 0.000 0.271 81 R C -1.127 175.029 176.300 -0.241 0.000 0.993 81 R CA -0.865 55.123 56.100 -0.186 0.000 0.931 81 R CB 0.748 30.940 30.300 -0.179 0.000 1.206 81 R HN 0.705 nan 8.270 nan 0.000 0.474 82 I N 0.521 120.940 120.570 -0.252 0.000 2.412 82 I HA 0.699 4.869 4.170 -0.000 0.000 0.296 82 I C -0.631 175.341 176.117 -0.242 0.000 0.987 82 I CA -0.569 60.587 61.300 -0.240 0.000 1.180 82 I CB 1.977 39.910 38.000 -0.111 0.000 1.340 82 I HN 0.822 nan 8.210 nan 0.000 0.455 83 G N 7.415 116.069 108.800 -0.243 0.000 2.482 83 G HA2 0.673 4.633 3.960 -0.000 0.000 0.317 83 G HA3 0.673 4.633 3.960 -0.000 0.000 0.317 83 G C -1.563 173.281 174.900 -0.094 0.000 1.241 83 G CA -0.711 44.224 45.100 -0.276 0.000 0.967 83 G HN 0.599 nan 8.290 nan 0.000 0.482 84 L N 1.702 122.893 121.223 -0.054 0.000 2.381 84 L HA 0.638 4.978 4.340 -0.000 0.000 0.274 84 L C -0.148 176.715 176.870 -0.011 0.000 0.988 84 L CA -0.931 53.923 54.840 0.023 0.000 0.824 84 L CB 2.235 44.355 42.059 0.102 0.000 1.263 84 L HN 0.300 nan 8.230 nan 0.000 0.410 85 R N 3.921 124.391 120.500 -0.050 0.000 2.575 85 R HA 0.533 4.873 4.340 -0.000 0.000 0.293 85 R C -1.428 174.802 176.300 -0.117 0.000 0.983 85 R CA -0.697 55.322 56.100 -0.135 0.000 0.887 85 R CB 1.993 32.187 30.300 -0.178 0.000 1.184 85 R HN 0.598 nan 8.270 nan 0.000 0.445 86 L N 6.464 127.609 121.223 -0.130 0.000 2.288 86 L HA 0.348 4.688 4.340 -0.000 0.000 0.283 86 L C -1.847 174.969 176.870 -0.091 0.000 1.072 86 L CA -1.817 52.979 54.840 -0.074 0.000 0.862 86 L CB 1.202 43.233 42.059 -0.047 0.000 1.245 86 L HN 0.237 nan 8.230 nan 0.000 0.432 87 P HA 0.081 nan 4.420 nan 0.000 0.271 87 P C 0.286 177.577 177.300 -0.015 0.000 1.226 87 P CA 0.071 63.136 63.100 -0.057 0.000 0.765 87 P CB 1.241 32.905 31.700 -0.060 0.000 0.835 88 R N 1.665 122.163 120.500 -0.004 0.000 3.224 88 R HA -0.159 4.181 4.340 -0.000 0.000 0.473 88 R C 0.818 177.099 176.300 -0.033 0.000 0.599 88 R CA 1.129 57.243 56.100 0.023 0.000 1.436 88 R CB -2.030 28.316 30.300 0.075 0.000 2.091 88 R HN 0.573 nan 8.270 nan 0.000 0.386 89 A N 0.887 123.651 122.820 -0.094 0.000 2.470 89 A HA 0.228 4.548 4.320 -0.000 0.000 0.251 89 A C -0.077 177.230 177.584 -0.462 0.000 1.245 89 A CA 0.695 52.580 52.037 -0.253 0.000 0.932 89 A CB -0.259 18.647 19.000 -0.156 0.000 1.037 89 A HN 0.643 nan 8.150 nan 0.000 0.522 90 H N -1.121 117.969 119.070 0.032 0.000 2.387 90 H HA -0.160 4.396 4.556 -0.000 0.000 0.315 90 H C -0.753 174.641 175.328 0.109 0.000 0.955 90 H CA 0.801 56.904 56.048 0.092 0.000 1.046 90 H CB -2.673 27.174 29.762 0.140 0.000 1.615 90 H HN 0.380 nan 8.280 nan 0.000 0.346 91 I N 2.993 123.610 120.570 0.078 0.000 2.563 91 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 91 I C -0.303 175.808 176.117 -0.011 0.000 1.123 91 I CA -0.583 60.803 61.300 0.143 0.000 1.059 91 I CB 1.413 39.457 38.000 0.073 0.000 1.229 91 I HN 0.540 nan 8.210 nan 0.000 0.442 92 H N 6.082 125.224 119.070 0.120 0.000 2.524 92 H HA 0.640 5.196 4.556 -0.000 0.000 0.353 92 H C -1.171 174.260 175.328 0.173 0.000 1.136 92 H CA -1.009 55.122 56.048 0.139 0.000 1.193 92 H CB 3.008 32.878 29.762 0.181 0.000 1.558 92 H HN 0.205 nan 8.280 nan 0.000 0.515 93 L N 1.872 123.254 121.223 0.265 0.000 2.341 93 L HA 0.296 4.636 4.340 -0.000 0.000 0.267 93 L C -0.685 176.292 176.870 0.179 0.000 1.009 93 L CA -0.523 54.452 54.840 0.226 0.000 0.819 93 L CB 1.597 43.734 42.059 0.131 0.000 1.323 93 L HN 0.646 nan 8.230 nan 0.000 0.425 94 H N 1.169 120.259 119.070 0.034 0.000 3.092 94 H HA 0.693 5.249 4.556 -0.000 0.000 0.308 94 H C -0.604 174.646 175.328 -0.129 0.000 1.047 94 H CA -0.507 55.501 56.048 -0.068 0.000 1.466 94 H CB 1.533 31.257 29.762 -0.064 0.000 1.597 94 H HN 0.660 nan 8.280 nan 0.000 0.512 95 A N 4.141 126.903 122.820 -0.096 0.000 2.276 95 A HA 0.401 4.721 4.320 -0.000 0.000 0.300 95 A C -0.182 177.305 177.584 -0.162 0.000 1.235 95 A CA -0.431 51.581 52.037 -0.041 0.000 0.867 95 A CB 0.226 19.247 19.000 0.035 0.000 1.137 95 A HN 0.726 nan 8.150 nan 0.000 0.527 96 H N 0.106 119.229 119.070 0.089 0.000 3.047 96 H HA 0.437 4.993 4.556 -0.000 0.000 0.253 96 H C -1.455 173.953 175.328 0.132 0.000 1.587 96 H CA 0.027 56.127 56.048 0.086 0.000 1.652 96 H CB 1.143 30.946 29.762 0.068 0.000 1.618 96 H HN 0.690 nan 8.280 nan 0.000 0.956 97 Y N 0.703 121.094 120.300 0.151 0.000 2.315 97 Y HA 0.188 4.738 4.550 -0.000 0.000 0.324 97 Y C -0.955 174.982 175.900 0.061 0.000 1.062 97 Y CA -0.624 57.521 58.100 0.075 0.000 1.159 97 Y CB 0.908 39.384 38.460 0.027 0.000 1.145 97 Y HN 0.387 nan 8.280 nan 0.000 0.442 98 E N 7.277 127.162 120.200 -0.525 0.000 2.242 98 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 98 E C -2.702 173.548 176.600 -0.583 0.000 1.002 98 E CA -2.177 53.994 56.400 -0.381 0.000 0.841 98 E CB 1.397 30.979 29.700 -0.198 0.000 1.109 98 E HN 0.409 nan 8.360 nan 0.000 0.394 99 P HA 0.077 nan 4.420 nan 0.000 0.276 99 P C 0.701 177.955 177.300 -0.077 0.000 1.243 99 P CA 0.455 63.517 63.100 -0.063 0.000 0.768 99 P CB 0.891 32.609 31.700 0.031 0.000 0.856 100 G N 4.501 113.274 108.800 -0.045 0.000 2.640 100 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.226 100 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.226 100 G C 1.283 176.152 174.900 -0.051 0.000 1.222 100 G CA 0.256 45.343 45.100 -0.022 0.000 0.729 100 G HN 0.450 nan 8.290 nan 0.000 0.516 101 K N 1.303 121.640 120.400 -0.105 0.000 1.973 101 K HA 0.379 4.699 4.320 -0.000 0.000 0.210 101 K C 1.734 178.265 176.600 -0.115 0.000 1.045 101 K CA 2.040 58.269 56.287 -0.096 0.000 0.937 101 K CB -0.940 31.498 32.500 -0.102 0.000 0.721 101 K HN 1.870 nan 8.250 nan 0.000 0.438 102 G N 0.194 108.826 108.800 -0.280 0.000 2.306 102 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.262 102 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.262 102 G C -1.571 173.193 174.900 -0.228 0.000 1.263 102 G CA -0.494 44.458 45.100 -0.247 0.000 1.088 102 G HN 0.149 nan 8.290 nan 0.000 0.489 103 L N 1.075 122.326 121.223 0.046 0.000 2.477 103 L HA 0.520 4.860 4.340 -0.000 0.000 0.272 103 L C 0.833 177.757 176.870 0.090 0.000 1.157 103 L CA 0.333 55.246 54.840 0.123 0.000 0.889 103 L CB 0.627 42.797 42.059 0.185 0.000 1.158 103 L HN 1.336 nan 8.230 nan 0.000 0.473 104 V N 1.068 121.034 119.914 0.086 0.000 2.823 104 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 104 V C 0.132 176.308 176.094 0.137 0.000 1.072 104 V CA -0.246 62.112 62.300 0.096 0.000 0.937 104 V CB 1.669 33.528 31.823 0.059 0.000 1.013 104 V HN 0.753 nan 8.190 nan 0.000 0.430 105 T N 0.663 115.296 114.554 0.132 0.000 3.471 105 T HA 0.645 4.995 4.350 -0.000 0.000 0.355 105 T C 1.156 175.940 174.700 0.140 0.000 1.775 105 T CA 0.482 62.670 62.100 0.147 0.000 1.305 105 T CB -0.156 68.792 68.868 0.134 0.000 1.171 105 T HN 2.300 nan 8.240 nan 0.000 0.776 106 G N 3.657 112.558 108.800 0.168 0.000 4.886 106 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.305 106 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.305 106 G C 0.788 175.726 174.900 0.064 0.000 1.483 106 G CA 0.451 45.617 45.100 0.109 0.000 1.029 106 G HN 0.627 nan 8.290 nan 0.000 0.746 107 K N -0.413 120.020 120.400 0.055 0.000 2.464 107 K HA 0.406 4.726 4.320 -0.000 0.000 0.206 107 K C -0.103 176.521 176.600 0.041 0.000 1.186 107 K CA -0.130 56.179 56.287 0.036 0.000 0.990 107 K CB 1.231 33.747 32.500 0.027 0.000 1.003 107 K HN 0.310 nan 8.250 nan 0.000 0.562 108 I N 3.326 123.930 120.570 0.056 0.000 2.315 108 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 108 I C -2.534 173.627 176.117 0.074 0.000 1.006 108 I CA -2.889 58.447 61.300 0.060 0.000 1.265 108 I CB 0.710 38.749 38.000 0.066 0.000 1.387 108 I HN -0.194 nan 8.210 nan 0.000 0.475 109 P HA -0.009 nan 4.420 nan 0.000 0.264 109 P C -0.382 176.991 177.300 0.121 0.000 1.193 109 P CA -0.236 62.914 63.100 0.084 0.000 0.763 109 P CB 0.424 32.164 31.700 0.067 0.000 0.810 110 L N 5.303 126.625 121.223 0.165 0.000 2.449 110 L HA 0.225 4.565 4.340 -0.000 0.000 0.255 110 L C 0.430 177.492 176.870 0.320 0.000 1.167 110 L CA -0.044 54.938 54.840 0.236 0.000 1.090 110 L CB -1.184 41.028 42.059 0.256 0.000 1.385 110 L HN 0.328 nan 8.230 nan 0.000 0.411 111 T N -1.260 113.410 114.554 0.193 0.000 2.816 111 T HA 0.181 4.531 4.350 -0.000 0.000 0.282 111 T C 1.238 175.775 174.700 -0.271 0.000 0.993 111 T CA -0.154 61.991 62.100 0.076 0.000 0.994 111 T CB 1.018 69.895 68.868 0.015 0.000 1.025 111 T HN 0.542 nan 8.240 nan 0.000 0.529 112 K N 0.582 120.481 120.400 -0.835 0.000 2.034 112 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 112 K C 2.069 178.539 176.600 -0.216 0.000 1.051 112 K CA 2.266 57.783 56.287 -1.283 0.000 0.931 112 K CB -0.364 31.496 32.500 -1.066 0.000 0.715 112 K HN 0.754 nan 8.250 nan 0.000 0.446 113 E N 0.191 120.289 120.200 -0.169 0.000 2.048 113 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 113 E C 2.099 178.749 176.600 0.082 0.000 1.021 113 E CA 1.928 58.303 56.400 -0.042 0.000 0.825 113 E CB -0.222 29.437 29.700 -0.068 0.000 0.756 113 E HN 0.286 nan 8.360 nan 0.000 0.454 114 R N -0.585 119.957 120.500 0.070 0.000 2.105 114 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 114 R C 2.234 178.626 176.300 0.155 0.000 1.135 114 R CA 1.296 57.459 56.100 0.105 0.000 0.967 114 R CB -0.345 30.023 30.300 0.112 0.000 0.861 114 R HN 0.237 nan 8.270 nan 0.000 0.442 115 F N 0.346 120.328 119.950 0.053 0.000 2.102 115 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 115 F C 1.582 177.380 175.800 -0.003 0.000 1.105 115 F CA 1.459 59.498 58.000 0.064 0.000 1.239 115 F CB -0.527 38.570 39.000 0.162 0.000 0.991 115 F HN -0.071 nan 8.300 nan 0.000 0.474 116 F N 0.618 120.530 119.950 -0.063 0.000 2.161 116 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 116 F C 2.585 178.320 175.800 -0.108 0.000 1.089 116 F CA 1.525 59.475 58.000 -0.083 0.000 1.282 116 F CB -1.271 37.772 39.000 0.071 0.000 1.010 116 F HN 0.101 nan 8.300 nan 0.000 0.485 117 A N -0.102 122.776 122.820 0.097 0.000 1.865 117 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 117 A C 2.147 179.701 177.584 -0.049 0.000 1.191 117 A CA 1.865 53.923 52.037 0.036 0.000 0.623 117 A CB -1.200 17.824 19.000 0.039 0.000 0.826 117 A HN 0.386 nan 8.150 nan 0.000 0.444 118 L N -0.456 120.696 121.223 -0.118 0.000 2.017 118 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 118 L C 2.708 179.426 176.870 -0.254 0.000 1.073 118 L CA 2.173 56.918 54.840 -0.158 0.000 0.745 118 L CB -0.495 41.471 42.059 -0.154 0.000 0.894 118 L HN 0.343 nan 8.230 nan 0.000 0.432 119 A N -1.002 121.517 122.820 -0.501 0.000 1.933 119 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 119 A C 2.042 179.450 177.584 -0.295 0.000 1.175 119 A CA 1.884 53.548 52.037 -0.621 0.000 0.628 119 A CB -0.745 17.378 19.000 -1.461 0.000 0.814 119 A HN 0.552 nan 8.150 nan 0.000 0.444 120 D N -0.551 119.786 120.400 -0.104 0.000 2.077 120 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 120 D C 2.212 178.482 176.300 -0.050 0.000 0.986 120 D CA 0.824 54.860 54.000 0.060 0.000 0.829 120 D CB -0.251 40.620 40.800 0.119 0.000 0.983 120 D HN 0.184 nan 8.370 nan 0.000 0.453 121 R N 1.010 121.476 120.500 -0.056 0.000 2.115 121 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 121 R C 2.265 178.507 176.300 -0.096 0.000 1.133 121 R CA 1.363 57.426 56.100 -0.062 0.000 0.935 121 R CB -1.183 29.089 30.300 -0.046 0.000 0.853 121 R HN 0.162 nan 8.270 nan 0.000 0.433 122 A N 1.266 124.021 122.820 -0.109 0.000 1.873 122 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 122 A C 2.360 179.748 177.584 -0.327 0.000 1.193 122 A CA 1.819 53.789 52.037 -0.111 0.000 0.629 122 A CB -0.598 18.417 19.000 0.026 0.000 0.826 122 A HN 0.318 nan 8.150 nan 0.000 0.447 123 R N -0.262 119.902 120.500 -0.560 0.000 2.083 123 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 123 R C 2.120 178.156 176.300 -0.439 0.000 1.137 123 R CA 1.854 57.391 56.100 -0.939 0.000 0.951 123 R CB -0.313 29.630 30.300 -0.595 0.000 0.851 123 R HN 0.715 nan 8.270 nan 0.000 0.434 124 E N -0.293 119.767 120.200 -0.234 0.000 2.072 124 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 124 E C 1.935 178.465 176.600 -0.117 0.000 0.985 124 E CA 1.177 57.495 56.400 -0.137 0.000 0.801 124 E CB -0.075 29.574 29.700 -0.084 0.000 0.750 124 E HN 0.447 nan 8.360 nan 0.000 0.452 125 A N 0.958 123.710 122.820 -0.113 0.000 1.872 125 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 125 A C 2.158 179.710 177.584 -0.055 0.000 1.187 125 A CA 0.898 52.889 52.037 -0.077 0.000 0.614 125 A CB -0.403 18.560 19.000 -0.062 0.000 0.826 125 A HN 0.097 nan 8.150 nan 0.000 0.442 126 L N -0.753 120.445 121.223 -0.042 0.000 2.221 126 L HA 0.197 4.537 4.340 -0.000 0.000 0.202 126 L C 1.590 178.590 176.870 0.217 0.000 1.074 126 L CA 0.346 55.240 54.840 0.089 0.000 0.795 126 L CB -0.261 41.887 42.059 0.149 0.000 0.960 126 L HN 0.320 nan 8.230 nan 0.000 0.458 127 A N -0.236 122.643 122.820 0.099 0.000 2.537 127 A HA -0.037 4.283 4.320 -0.000 0.000 0.260 127 A C 0.639 178.394 177.584 0.285 0.000 1.082 127 A CA -0.015 52.157 52.037 0.225 0.000 0.765 127 A CB -0.344 18.686 19.000 0.050 0.000 1.019 127 A HN 0.235 nan 8.150 nan 0.000 0.507 128 F N 2.074 122.049 119.950 0.041 0.000 2.186 128 F HA 0.128 4.655 4.527 -0.000 0.000 0.299 128 F C 1.609 177.419 175.800 0.017 0.000 1.090 128 F CA 1.263 59.277 58.000 0.023 0.000 1.307 128 F CB -0.403 38.614 39.000 0.028 0.000 1.019 128 F HN 0.655 nan 8.300 nan 0.000 0.489 129 A N 0.000 122.954 122.820 0.223 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.111 52.037 0.124 0.000 0.836 129 A CB 0.000 19.067 19.000 0.112 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486