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 2fug_1_Z 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 0.000 177.608 177.584 0.041 0.000 1.274 3 A CA 0.000 52.060 52.037 0.039 0.000 0.836 3 A CB 0.000 19.027 19.000 0.046 0.000 0.831 4 S N -0.177 115.547 115.700 0.040 0.000 2.496 4 S HA -0.058 4.412 4.470 0.000 0.000 0.224 4 S C 1.861 176.483 174.600 0.037 0.000 0.996 4 S CA 1.990 60.210 58.200 0.034 0.000 0.927 4 S CB -0.549 62.672 63.200 0.035 0.000 0.774 4 S HN 1.735 nan 8.310 nan 0.000 0.524 5 S N 1.294 117.032 115.700 0.062 0.000 2.368 5 S HA -0.095 4.375 4.470 0.000 0.000 0.225 5 S C 1.660 176.279 174.600 0.032 0.000 1.030 5 S CA 1.073 59.327 58.200 0.090 0.000 0.999 5 S CB -0.692 62.582 63.200 0.123 0.000 0.844 5 S HN 0.650 nan 8.310 nan 0.000 0.459 6 E N 1.318 121.548 120.200 0.050 0.000 2.058 6 E HA -0.188 4.162 4.350 0.000 0.000 0.194 6 E C 2.394 179.056 176.600 0.104 0.000 0.997 6 E CA 1.118 57.562 56.400 0.073 0.000 0.801 6 E CB -0.228 29.554 29.700 0.137 0.000 0.746 6 E HN 0.515 nan 8.360 nan 0.000 0.450 7 R N 1.021 121.567 120.500 0.077 0.000 2.115 7 R HA -0.269 4.071 4.340 0.000 0.000 0.239 7 R C 2.206 178.499 176.300 -0.012 0.000 1.133 7 R CA 2.114 58.251 56.100 0.061 0.000 0.935 7 R CB -0.187 30.117 30.300 0.007 0.000 0.853 7 R HN 0.041 nan 8.270 nan 0.000 0.433 8 E N 0.288 120.394 120.200 -0.157 0.000 2.085 8 E HA -0.210 4.140 4.350 0.000 0.000 0.194 8 E C 1.889 178.220 176.600 -0.449 0.000 0.994 8 E CA 1.302 57.460 56.400 -0.405 0.000 0.801 8 E CB -0.287 28.936 29.700 -0.795 0.000 0.743 8 E HN 0.260 nan 8.360 nan 0.000 0.453 9 L N -0.178 120.828 121.223 -0.362 0.000 1.978 9 L HA -0.254 4.087 4.340 0.000 0.000 0.218 9 L C 1.890 178.607 176.870 -0.256 0.000 1.075 9 L CA 1.990 56.646 54.840 -0.307 0.000 0.767 9 L CB -0.970 40.873 42.059 -0.360 0.000 0.890 9 L HN 0.267 nan 8.230 nan 0.000 0.434 10 Y N 0.152 120.439 120.300 -0.020 0.000 2.181 10 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 10 Y C 2.738 178.666 175.900 0.047 0.000 1.146 10 Y CA 1.761 59.901 58.100 0.067 0.000 1.164 10 Y CB -0.717 37.751 38.460 0.013 0.000 0.982 10 Y HN 0.411 nan 8.280 nan 0.000 0.515 11 E N 0.069 120.314 120.200 0.074 0.000 2.171 11 E HA -0.265 4.085 4.350 0.000 0.000 0.197 11 E C 2.236 178.794 176.600 -0.071 0.000 0.997 11 E CA 1.116 57.507 56.400 -0.015 0.000 0.810 11 E CB -0.168 29.486 29.700 -0.076 0.000 0.738 11 E HN 0.460 nan 8.360 nan 0.000 0.467 12 A N 1.403 124.163 122.820 -0.100 0.000 1.874 12 A HA -0.154 4.166 4.320 0.000 0.000 0.214 12 A C 2.021 179.515 177.584 -0.151 0.000 1.189 12 A CA 0.957 52.914 52.037 -0.133 0.000 0.615 12 A CB -1.258 17.693 19.000 -0.082 0.000 0.830 12 A HN 0.732 nan 8.150 nan 0.000 0.443 13 W N 1.103 122.281 121.300 -0.202 0.000 2.325 13 W HA -0.220 4.440 4.660 0.000 0.000 0.299 13 W C 1.500 177.909 176.519 -0.183 0.000 1.215 13 W CA 2.192 59.433 57.345 -0.173 0.000 1.244 13 W CB -0.203 29.223 29.460 -0.056 0.000 1.140 13 W HN 0.192 nan 8.180 nan 0.000 0.523 14 V N 1.056 120.827 119.914 -0.239 0.000 2.295 14 V HA -0.317 3.803 4.120 0.000 0.000 0.246 14 V C 2.440 178.255 176.094 -0.465 0.000 1.049 14 V CA 2.465 64.563 62.300 -0.337 0.000 1.024 14 V CB -1.003 30.739 31.823 -0.135 0.000 0.648 14 V HN 0.219 nan 8.190 nan 0.000 0.447 15 E N -0.109 119.806 120.200 -0.476 0.000 2.017 15 E HA -0.224 4.126 4.350 0.000 0.000 0.193 15 E C 2.347 178.208 176.600 -1.231 0.000 0.997 15 E CA 1.410 57.408 56.400 -0.670 0.000 0.804 15 E CB -0.212 29.139 29.700 -0.581 0.000 0.757 15 E HN 0.393 nan 8.360 nan 0.000 0.448 16 L N 1.478 121.904 121.223 -1.328 0.000 2.021 16 L HA -0.247 4.093 4.340 0.000 0.000 0.215 16 L C 2.285 178.577 176.870 -0.963 0.000 1.074 16 L CA 1.646 55.650 54.840 -1.393 0.000 0.760 16 L CB -1.008 40.576 42.059 -0.791 0.000 0.889 16 L HN 0.328 nan 8.230 nan 0.000 0.433 17 L N -0.481 120.214 121.223 -0.880 0.000 1.955 17 L HA -0.273 4.067 4.340 0.000 0.000 0.213 17 L C 2.813 179.429 176.870 -0.424 0.000 1.072 17 L CA 1.792 56.252 54.840 -0.633 0.000 0.755 17 L CB -0.902 40.737 42.059 -0.700 0.000 0.888 17 L HN 0.355 nan 8.230 nan 0.000 0.432 18 S N -0.745 114.705 115.700 -0.417 0.000 2.393 18 S HA -0.265 4.205 4.470 0.000 0.000 0.234 18 S C 1.782 176.357 174.600 -0.042 0.000 1.064 18 S CA 1.967 60.028 58.200 -0.231 0.000 1.088 18 S CB -0.418 62.677 63.200 -0.175 0.000 0.939 18 S HN 0.376 nan 8.310 nan 0.000 0.448 19 W N 1.208 122.352 121.300 -0.260 0.000 2.311 19 W HA -0.074 4.586 4.660 0.000 0.000 0.326 19 W C 2.682 179.066 176.519 -0.225 0.000 1.239 19 W CA 0.871 58.072 57.345 -0.242 0.000 1.258 19 W CB -1.727 27.393 29.460 -0.566 0.000 1.165 19 W HN 0.380 nan 8.180 nan 0.000 0.466 20 M N -0.155 119.432 119.600 -0.022 0.000 2.116 20 M HA -0.290 4.190 4.480 0.000 0.000 0.255 20 M C 2.190 178.561 176.300 0.119 0.000 1.075 20 M CA 1.886 57.282 55.300 0.160 0.000 1.087 20 M CB -0.745 32.026 32.600 0.287 0.000 1.340 20 M HN -0.013 nan 8.290 nan 0.000 0.402 21 R N -0.252 120.099 120.500 -0.249 0.000 2.066 21 R HA -0.149 4.191 4.340 0.000 0.000 0.232 21 R C 2.133 178.384 176.300 -0.081 0.000 1.131 21 R CA 1.571 57.395 56.100 -0.461 0.000 0.955 21 R CB -0.500 29.426 30.300 -0.622 0.000 0.851 21 R HN 0.525 nan 8.270 nan 0.000 0.432 22 E N 0.217 120.442 120.200 0.043 0.000 2.038 22 E HA -0.265 4.085 4.350 0.000 0.000 0.195 22 E C 1.855 178.605 176.600 0.251 0.000 1.000 22 E CA 1.448 57.947 56.400 0.165 0.000 0.803 22 E CB -0.242 29.635 29.700 0.296 0.000 0.750 22 E HN 0.299 nan 8.360 nan 0.000 0.448 23 Y N 0.471 120.895 120.300 0.207 0.000 2.256 23 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 23 Y C 1.860 177.873 175.900 0.188 0.000 1.155 23 Y CA 1.593 59.838 58.100 0.242 0.000 1.203 23 Y CB -0.385 38.067 38.460 -0.014 0.000 0.980 23 Y HN 0.158 nan 8.280 nan 0.000 0.530 24 A N -0.041 122.972 122.820 0.321 0.000 1.874 24 A HA -0.159 4.161 4.320 0.000 0.000 0.214 24 A C 2.225 179.876 177.584 0.111 0.000 1.189 24 A CA 1.444 53.639 52.037 0.263 0.000 0.615 24 A CB -0.786 18.416 19.000 0.336 0.000 0.830 24 A HN 0.511 nan 8.150 nan 0.000 0.443 25 Q N -0.011 119.832 119.800 0.072 0.000 2.224 25 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 25 Q C 2.051 178.057 176.000 0.011 0.000 0.970 25 Q CA 1.565 57.389 55.803 0.035 0.000 0.865 25 Q CB -0.299 28.447 28.738 0.014 0.000 0.922 25 Q HN 0.551 nan 8.270 nan 0.000 0.445 26 A N 0.852 123.670 122.820 -0.003 0.000 1.898 26 A HA -0.053 4.267 4.320 0.000 0.000 0.214 26 A C 1.815 179.340 177.584 -0.098 0.000 1.183 26 A CA 0.996 53.009 52.037 -0.038 0.000 0.622 26 A CB -0.015 18.978 19.000 -0.012 0.000 0.824 26 A HN 0.150 nan 8.150 nan 0.000 0.444 27 K N -1.020 119.267 120.400 -0.188 0.000 2.374 27 K HA 0.200 4.520 4.320 0.000 0.000 0.196 27 K C 0.924 177.485 176.600 -0.066 0.000 1.023 27 K CA 0.653 56.822 56.287 -0.197 0.000 1.103 27 K CB 0.119 32.354 32.500 -0.442 0.000 0.848 27 K HN 0.724 nan 8.250 nan 0.000 0.528 28 G N 1.757 110.548 108.800 -0.016 0.000 2.160 28 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 28 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 28 G C -0.012 174.934 174.900 0.077 0.000 1.008 28 G CA 0.521 45.639 45.100 0.029 0.000 0.724 28 G HN 0.254 nan 8.290 nan 0.000 0.514 29 V N 0.142 120.133 119.914 0.127 0.000 2.630 29 V HA 0.726 4.846 4.120 0.000 0.000 0.305 29 V C 0.786 177.018 176.094 0.230 0.000 1.046 29 V CA -1.341 61.095 62.300 0.226 0.000 0.934 29 V CB 1.563 33.623 31.823 0.393 0.000 1.003 29 V HN 0.318 nan 8.190 nan 0.000 0.451 30 R N 4.308 124.933 120.500 0.207 0.000 2.316 30 R HA 0.204 4.544 4.340 0.000 0.000 0.314 30 R C -1.071 175.327 176.300 0.164 0.000 1.069 30 R CA -0.154 56.047 56.100 0.167 0.000 0.959 30 R CB 0.608 30.974 30.300 0.110 0.000 0.987 30 R HN 0.645 nan 8.270 nan 0.000 0.446 31 F N 3.136 123.114 119.950 0.046 0.000 2.404 31 F HA 0.322 4.849 4.527 0.000 0.000 0.339 31 F C -0.361 175.436 175.800 -0.005 0.000 1.105 31 F CA -0.583 57.425 58.000 0.014 0.000 1.087 31 F CB 1.020 40.038 39.000 0.030 0.000 1.143 31 F HN 0.510 nan 8.300 nan 0.000 0.491 32 E N 5.748 125.488 120.200 -0.768 0.000 2.308 32 E HA 0.208 4.558 4.350 0.000 0.000 0.275 32 E C -1.687 174.532 176.600 -0.635 0.000 0.890 32 E CA -1.000 55.120 56.400 -0.467 0.000 0.754 32 E CB 1.620 31.187 29.700 -0.222 0.000 1.207 32 E HN 0.729 nan 8.360 nan 0.000 0.426 33 K N 3.461 123.701 120.400 -0.267 0.000 2.349 33 K HA 0.057 4.377 4.320 0.000 0.000 0.288 33 K C 0.183 176.710 176.600 -0.121 0.000 1.058 33 K CA 0.070 56.272 56.287 -0.142 0.000 0.953 33 K CB 1.026 33.540 32.500 0.024 0.000 0.997 33 K HN 0.497 nan 8.250 nan 0.000 0.477 34 E N 2.914 123.042 120.200 -0.121 0.000 2.140 34 E HA 0.155 4.505 4.350 0.000 0.000 0.191 34 E C -0.777 175.789 176.600 -0.057 0.000 0.973 34 E CA 0.779 57.123 56.400 -0.094 0.000 0.829 34 E CB 0.596 30.235 29.700 -0.103 0.000 0.781 34 E HN 0.675 nan 8.360 nan 0.000 0.466 35 A N 0.201 122.995 122.820 -0.044 0.000 2.582 35 A HA 0.454 4.774 4.320 0.000 0.000 0.297 35 A C -1.713 175.853 177.584 -0.030 0.000 1.059 35 A CA -0.901 51.113 52.037 -0.038 0.000 0.705 35 A CB 0.885 19.853 19.000 -0.054 0.000 1.279 35 A HN 0.038 nan 8.150 nan 0.000 0.404 36 D N 0.735 121.133 120.400 -0.003 0.000 2.229 36 D HA 0.593 5.233 4.640 0.000 0.000 0.249 36 D C -0.317 176.034 176.300 0.085 0.000 1.027 36 D CA 0.007 54.043 54.000 0.060 0.000 0.923 36 D CB 0.404 41.228 40.800 0.040 0.000 1.174 36 D HN 0.342 nan 8.370 nan 0.000 0.443 37 F N 1.446 121.390 119.950 -0.010 0.000 2.604 37 F HA 0.058 4.585 4.527 0.000 0.000 0.393 37 F C -1.226 174.592 175.800 0.031 0.000 1.043 37 F CA -1.204 56.813 58.000 0.029 0.000 1.227 37 F CB -0.005 39.050 39.000 0.092 0.000 1.016 37 F HN 0.375 nan 8.300 nan 0.000 0.556 38 P HA -0.165 nan 4.420 nan 0.000 0.220 38 P C 1.464 178.842 177.300 0.132 0.000 1.152 38 P CA 1.115 64.245 63.100 0.051 0.000 0.812 38 P CB 0.082 31.878 31.700 0.160 0.000 0.792 39 D N -1.594 118.943 120.400 0.229 0.000 2.397 39 D HA -0.210 4.430 4.640 0.000 0.000 0.219 39 D C 0.976 177.397 176.300 0.202 0.000 0.975 39 D CA 0.962 55.068 54.000 0.176 0.000 0.940 39 D CB -0.121 40.787 40.800 0.180 0.000 0.884 39 D HN 0.163 nan 8.370 nan 0.000 0.505 40 F N -0.322 119.651 119.950 0.038 0.000 2.531 40 F HA 0.242 4.769 4.527 0.000 0.000 0.273 40 F C 2.013 177.702 175.800 -0.185 0.000 0.960 40 F CA -0.264 57.673 58.000 -0.105 0.000 1.207 40 F CB -0.281 38.598 39.000 -0.202 0.000 1.012 40 F HN -0.241 nan 8.300 nan 0.000 0.738 41 I N 0.311 120.878 120.570 -0.005 0.000 2.194 41 I HA -0.332 3.838 4.170 0.000 0.000 0.246 41 I C 1.162 177.023 176.117 -0.427 0.000 1.093 41 I CA 1.699 62.830 61.300 -0.282 0.000 1.355 41 I CB -0.460 37.211 38.000 -0.548 0.000 1.046 41 I HN 0.197 nan 8.210 nan 0.000 0.413 42 Y N 0.648 120.922 120.300 -0.043 0.000 2.493 42 Y HA 0.186 4.736 4.550 0.000 0.000 0.275 42 Y C 1.250 177.089 175.900 -0.101 0.000 1.183 42 Y CA -0.614 57.451 58.100 -0.059 0.000 1.258 42 Y CB -0.624 37.830 38.460 -0.009 0.000 1.108 42 Y HN 0.082 nan 8.280 nan 0.000 0.521 43 R N 1.894 122.317 120.500 -0.128 0.000 2.594 43 R HA 0.377 4.717 4.340 0.000 0.000 0.272 43 R C -1.187 175.015 176.300 -0.163 0.000 1.074 43 R CA 0.233 56.240 56.100 -0.153 0.000 1.105 43 R CB 0.315 30.426 30.300 -0.315 0.000 1.008 43 R HN 0.290 nan 8.270 nan 0.000 0.472 44 M N 3.268 122.813 119.600 -0.091 0.000 2.284 44 M HA 0.136 4.616 4.480 0.000 0.000 0.281 44 M C 0.111 176.378 176.300 -0.055 0.000 1.083 44 M CA -0.566 54.688 55.300 -0.078 0.000 0.965 44 M CB 2.177 34.757 32.600 -0.032 0.000 1.717 44 M HN 0.822 nan 8.290 nan 0.000 0.479 45 E N 0.202 120.365 120.200 -0.062 0.000 2.737 45 E HA -0.279 4.071 4.350 0.000 0.000 0.259 45 E C -1.050 175.536 176.600 -0.023 0.000 1.206 45 E CA 1.498 57.875 56.400 -0.039 0.000 0.728 45 E CB -0.897 28.787 29.700 -0.026 0.000 1.332 45 E HN 0.867 nan 8.360 nan 0.000 0.433 46 R N 0.681 121.167 120.500 -0.024 0.000 2.700 46 R HA 0.525 4.865 4.340 0.000 0.000 0.253 46 R C -1.837 174.471 176.300 0.014 0.000 1.091 46 R CA -1.288 54.815 56.100 0.004 0.000 1.104 46 R CB 0.653 30.965 30.300 0.020 0.000 1.202 46 R HN 0.118 nan 8.270 nan 0.000 0.532 47 P HA 0.107 nan 4.420 nan 0.000 0.277 47 P C -1.488 175.888 177.300 0.126 0.000 1.271 47 P CA 0.008 63.140 63.100 0.053 0.000 0.795 47 P CB 0.663 32.382 31.700 0.031 0.000 1.101 48 Y N 0.416 120.686 120.300 -0.050 0.000 2.072 48 Y HA 0.106 4.656 4.550 0.000 0.000 0.311 48 Y C -1.269 174.601 175.900 -0.050 0.000 1.223 48 Y CA -0.697 57.367 58.100 -0.061 0.000 1.599 48 Y CB -0.164 38.274 38.460 -0.036 0.000 1.302 48 Y HN 0.380 nan 8.280 nan 0.000 0.372 49 D N 3.213 123.550 120.400 -0.105 0.000 2.501 49 D HA 0.200 4.840 4.640 0.000 0.000 0.224 49 D C -0.178 176.020 176.300 -0.170 0.000 1.202 49 D CA -0.128 53.841 54.000 -0.052 0.000 0.829 49 D CB 0.603 41.370 40.800 -0.055 0.000 1.023 49 D HN 0.386 nan 8.370 nan 0.000 0.499 50 L N 0.588 121.531 121.223 -0.466 0.000 2.397 50 L HA 0.311 4.651 4.340 0.000 0.000 0.271 50 L C -1.267 175.519 176.870 -0.139 0.000 1.148 50 L CA -1.557 52.970 54.840 -0.521 0.000 0.825 50 L CB 1.202 42.583 42.059 -1.131 0.000 1.117 50 L HN -0.207 nan 8.230 nan 0.000 0.456 51 P HA -0.148 nan 4.420 nan 0.000 0.209 51 P C -0.360 176.953 177.300 0.021 0.000 1.167 51 P CA 1.589 64.688 63.100 -0.002 0.000 0.941 51 P CB -0.004 31.714 31.700 0.030 0.000 0.787 52 T N -4.223 110.350 114.554 0.031 0.000 2.927 52 T HA 0.406 4.756 4.350 0.000 0.000 0.286 52 T C 0.916 175.564 174.700 -0.086 0.000 1.040 52 T CA -0.147 61.959 62.100 0.010 0.000 1.010 52 T CB 1.285 70.218 68.868 0.108 0.000 1.177 52 T HN 0.107 nan 8.240 nan 0.000 0.546 53 T N -1.802 112.643 114.554 -0.182 0.000 3.037 53 T HA 0.268 4.618 4.350 0.000 0.000 0.251 53 T C 0.823 175.669 174.700 0.243 0.000 1.079 53 T CA -0.310 61.585 62.100 -0.343 0.000 1.067 53 T CB -0.311 68.073 68.868 -0.806 0.000 0.948 53 T HN 0.611 nan 8.240 nan 0.000 0.496 54 I N 1.774 122.524 120.570 0.300 0.000 2.533 54 I HA 0.314 4.484 4.170 0.000 0.000 0.284 54 I C 1.034 177.514 176.117 0.605 0.000 1.109 54 I CA -0.354 61.171 61.300 0.375 0.000 1.412 54 I CB 1.068 39.234 38.000 0.275 0.000 1.396 54 I HN 0.209 nan 8.210 nan 0.000 0.543 55 M N 5.553 125.237 119.600 0.140 0.000 2.470 55 M HA 0.232 4.712 4.480 0.000 0.000 0.262 55 M C -0.519 175.685 176.300 -0.160 0.000 1.211 55 M CA 0.530 55.592 55.300 -0.398 0.000 1.125 55 M CB 0.747 32.698 32.600 -1.081 0.000 1.480 55 M HN 0.540 nan 8.290 nan 0.000 0.541 56 T N 1.358 115.937 114.554 0.040 0.000 2.965 56 T HA 0.732 5.082 4.350 0.000 0.000 0.306 56 T C -0.899 173.844 174.700 0.072 0.000 0.991 56 T CA -0.661 61.474 62.100 0.059 0.000 1.001 56 T CB 1.635 70.464 68.868 -0.065 0.000 0.984 56 T HN 0.279 nan 8.240 nan 0.000 0.446 57 A N 2.604 125.495 122.820 0.118 0.000 2.347 57 A HA 1.037 5.357 4.320 0.000 0.000 0.301 57 A C -0.034 177.424 177.584 -0.211 0.000 1.163 57 A CA -0.730 51.225 52.037 -0.138 0.000 0.860 57 A CB 1.414 20.333 19.000 -0.134 0.000 1.367 57 A HN 1.210 nan 8.150 nan 0.000 0.461 58 S N -1.299 114.134 115.700 -0.445 0.000 2.611 58 S HA 0.631 5.101 4.470 0.000 0.000 0.268 58 S C -1.691 172.646 174.600 -0.439 0.000 1.156 58 S CA -0.669 57.315 58.200 -0.360 0.000 0.817 58 S CB 0.511 63.532 63.200 -0.299 0.000 1.122 58 S HN 0.796 nan 8.310 nan 0.000 0.466 59 L N 2.186 123.132 121.223 -0.461 0.000 2.345 59 L HA 0.601 4.941 4.340 0.000 0.000 0.274 59 L C -0.370 175.976 176.870 -0.874 0.000 0.999 59 L CA -0.367 54.154 54.840 -0.531 0.000 0.849 59 L CB 1.759 43.452 42.059 -0.611 0.000 1.220 59 L HN 0.728 nan 8.230 nan 0.000 0.422 60 S N 0.656 116.141 115.700 -0.359 0.000 2.638 60 S HA 0.435 4.905 4.470 0.000 0.000 0.298 60 S C -0.462 174.279 174.600 0.236 0.000 1.111 60 S CA -0.920 57.192 58.200 -0.146 0.000 1.027 60 S CB 2.004 65.153 63.200 -0.085 0.000 1.064 60 S HN 0.728 nan 8.310 nan 0.000 0.525 61 D N 0.415 121.037 120.400 0.369 0.000 2.376 61 D HA 0.391 5.031 4.640 0.000 0.000 0.281 61 D C 1.577 177.993 176.300 0.193 0.000 1.215 61 D CA -0.194 54.023 54.000 0.361 0.000 1.062 61 D CB -0.630 40.373 40.800 0.339 0.000 1.124 61 D HN 0.459 nan 8.370 nan 0.000 0.550 62 G N -1.055 107.837 108.800 0.153 0.000 2.404 62 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 62 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 62 G C 1.360 176.304 174.900 0.072 0.000 1.174 62 G CA 0.519 45.679 45.100 0.101 0.000 0.780 62 G HN 0.298 nan 8.290 nan 0.000 0.537 63 L N 0.549 121.812 121.223 0.068 0.000 2.291 63 L HA 0.281 4.621 4.340 0.000 0.000 0.214 63 L C 2.352 179.221 176.870 -0.002 0.000 1.120 63 L CA 1.301 56.154 54.840 0.022 0.000 0.799 63 L CB -0.406 41.650 42.059 -0.005 0.000 0.925 63 L HN 0.497 nan 8.230 nan 0.000 0.446 64 G N -2.404 106.407 108.800 0.018 0.000 2.697 64 G HA2 -0.197 3.763 3.960 0.000 0.000 0.200 64 G HA3 -0.197 3.763 3.960 0.000 0.000 0.200 64 G C 0.218 175.105 174.900 -0.022 0.000 1.106 64 G CA -0.356 44.741 45.100 -0.006 0.000 0.748 64 G HN 0.204 nan 8.290 nan 0.000 0.503 65 E N 2.787 122.943 120.200 -0.074 0.000 3.131 65 E HA 0.049 4.399 4.350 0.000 0.000 0.258 65 E C -2.262 174.346 176.600 0.014 0.000 0.901 65 E CA 0.200 56.540 56.400 -0.101 0.000 0.964 65 E CB 0.421 29.934 29.700 -0.311 0.000 0.903 65 E HN 0.273 nan 8.360 nan 0.000 0.537 66 P HA 0.004 nan 4.420 nan 0.000 0.275 66 P C -0.019 177.275 177.300 -0.010 0.000 1.227 66 P CA 0.021 63.050 63.100 -0.118 0.000 0.781 66 P CB 0.230 31.836 31.700 -0.157 0.000 0.906 67 F N 1.733 121.687 119.950 0.005 0.000 2.724 67 F HA 0.574 5.101 4.527 0.000 0.000 0.310 67 F C -0.664 175.105 175.800 -0.051 0.000 1.107 67 F CA -0.569 57.431 58.000 0.001 0.000 1.218 67 F CB 0.437 39.455 39.000 0.031 0.000 1.042 67 F HN 0.044 nan 8.300 nan 0.000 0.540 68 L N 2.791 123.830 121.223 -0.307 0.000 2.751 68 L HA 0.480 4.820 4.340 0.000 0.000 0.261 68 L C -2.277 174.470 176.870 -0.205 0.000 0.927 68 L CA -0.363 54.343 54.840 -0.224 0.000 0.968 68 L CB 1.925 43.818 42.059 -0.276 0.000 1.432 68 L HN 0.232 nan 8.230 nan 0.000 0.439 69 L N 4.335 125.492 121.223 -0.109 0.000 2.356 69 L HA 0.859 5.199 4.340 0.000 0.000 0.277 69 L C -0.036 176.845 176.870 0.018 0.000 0.996 69 L CA -0.489 54.311 54.840 -0.068 0.000 0.822 69 L CB 1.970 43.987 42.059 -0.070 0.000 1.256 69 L HN 0.778 nan 8.230 nan 0.000 0.413 70 A N 3.093 125.968 122.820 0.092 0.000 2.355 70 A HA 0.825 5.145 4.320 0.000 0.000 0.317 70 A C -1.458 176.337 177.584 0.351 0.000 1.094 70 A CA -0.461 51.728 52.037 0.253 0.000 0.764 70 A CB 1.308 20.501 19.000 0.322 0.000 1.230 70 A HN 0.745 nan 8.150 nan 0.000 0.448 71 D N 0.697 121.175 120.400 0.131 0.000 2.836 71 D HA 0.370 5.010 4.640 0.000 0.000 0.215 71 D C -1.676 174.179 176.300 -0.741 0.000 1.255 71 D CA -0.275 53.516 54.000 -0.348 0.000 0.822 71 D CB 1.305 41.969 40.800 -0.226 0.000 1.656 71 D HN 0.634 nan 8.370 nan 0.000 0.511 72 V N 0.963 120.080 119.914 -1.327 0.000 2.850 72 V HA 0.655 4.775 4.120 0.000 0.000 0.315 72 V C -0.023 175.724 176.094 -0.578 0.000 1.064 72 V CA -0.255 61.464 62.300 -0.969 0.000 0.979 72 V CB 1.785 32.831 31.823 -1.296 0.000 1.039 72 V HN 0.789 nan 8.190 nan 0.000 0.452 73 S N 6.420 121.925 115.700 -0.325 0.000 2.565 73 S HA 0.508 4.978 4.470 0.000 0.000 0.274 73 S C -2.544 172.096 174.600 0.066 0.000 1.309 73 S CA -1.080 57.033 58.200 -0.145 0.000 1.043 73 S CB 0.884 64.041 63.200 -0.072 0.000 0.939 73 S HN 0.809 nan 8.310 nan 0.000 0.504 74 P HA 0.047 nan 4.420 nan 0.000 0.268 74 P C 0.643 178.132 177.300 0.315 0.000 1.208 74 P CA -0.431 62.862 63.100 0.321 0.000 0.777 74 P CB 0.560 32.378 31.700 0.198 0.000 0.875 75 R N 1.342 121.956 120.500 0.190 0.000 2.200 75 R HA -0.161 4.179 4.340 0.000 0.000 0.234 75 R C 0.937 177.390 176.300 0.254 0.000 1.127 75 R CA 1.524 57.669 56.100 0.076 0.000 0.989 75 R CB -1.002 29.139 30.300 -0.266 0.000 0.869 75 R HN 0.469 nan 8.270 nan 0.000 0.459 76 H N -0.018 119.103 119.070 0.084 0.000 2.517 76 H HA 0.462 5.018 4.556 0.000 0.000 0.282 76 H C 0.232 175.600 175.328 0.065 0.000 1.023 76 H CA -0.306 55.781 56.048 0.065 0.000 1.169 76 H CB 0.282 30.083 29.762 0.064 0.000 1.454 76 H HN 0.408 nan 8.280 nan 0.000 0.556 77 A N 0.081 123.015 122.820 0.189 0.000 2.269 77 A HA 0.596 4.916 4.320 0.000 0.000 0.327 77 A C 0.077 177.717 177.584 0.093 0.000 1.112 77 A CA -0.550 51.557 52.037 0.117 0.000 0.865 77 A CB 1.470 20.524 19.000 0.091 0.000 1.227 77 A HN 0.148 nan 8.150 nan 0.000 0.498 78 K N -1.010 119.429 120.400 0.066 0.000 2.211 78 K HA 0.637 4.957 4.320 0.000 0.000 0.237 78 K C -0.613 176.022 176.600 0.059 0.000 1.002 78 K CA -0.682 55.639 56.287 0.057 0.000 0.885 78 K CB 0.661 33.186 32.500 0.041 0.000 1.136 78 K HN 0.618 nan 8.250 nan 0.000 0.448 79 L N 0.997 122.256 121.223 0.061 0.000 3.660 79 L HA -0.255 4.085 4.340 0.000 0.000 0.440 79 L C -0.771 176.155 176.870 0.094 0.000 1.262 79 L CA 0.951 55.839 54.840 0.080 0.000 0.837 79 L CB -1.707 40.400 42.059 0.080 0.000 1.689 79 L HN 0.643 nan 8.230 nan 0.000 0.890 80 K N 1.539 121.984 120.400 0.075 0.000 2.527 80 K HA 0.344 4.664 4.320 0.000 0.000 0.278 80 K C 0.809 177.433 176.600 0.040 0.000 0.981 80 K CA 0.067 56.374 56.287 0.034 0.000 1.009 80 K CB 0.508 33.016 32.500 0.012 0.000 0.895 80 K HN 0.351 nan 8.250 nan 0.000 0.493 81 R N 2.538 122.996 120.500 -0.070 0.000 2.687 81 R HA 0.301 4.641 4.340 0.000 0.000 0.265 81 R C -1.865 174.287 176.300 -0.246 0.000 1.048 81 R CA -0.715 55.297 56.100 -0.146 0.000 0.884 81 R CB 0.341 30.544 30.300 -0.161 0.000 1.258 81 R HN 0.730 nan 8.270 nan 0.000 0.469 82 I N 1.393 121.822 120.570 -0.235 0.000 2.378 82 I HA 0.745 4.915 4.170 0.000 0.000 0.291 82 I C -0.603 175.406 176.117 -0.180 0.000 0.992 82 I CA -0.453 60.721 61.300 -0.209 0.000 1.154 82 I CB 1.770 39.746 38.000 -0.041 0.000 1.315 82 I HN 0.823 nan 8.210 nan 0.000 0.448 83 G N 7.516 116.197 108.800 -0.199 0.000 2.481 83 G HA2 0.670 4.630 3.960 0.000 0.000 0.315 83 G HA3 0.670 4.630 3.960 0.000 0.000 0.315 83 G C -1.424 173.467 174.900 -0.016 0.000 1.231 83 G CA -0.771 44.217 45.100 -0.186 0.000 0.968 83 G HN 0.598 nan 8.290 nan 0.000 0.482 84 L N 1.058 122.293 121.223 0.019 0.000 2.346 84 L HA 0.721 5.061 4.340 0.000 0.000 0.274 84 L C -0.066 176.807 176.870 0.004 0.000 1.007 84 L CA -1.093 53.779 54.840 0.054 0.000 0.818 84 L CB 2.244 44.358 42.059 0.092 0.000 1.284 84 L HN 0.319 nan 8.230 nan 0.000 0.424 85 R N 3.419 123.892 120.500 -0.045 0.000 2.533 85 R HA 0.502 4.842 4.340 0.000 0.000 0.288 85 R C -1.826 174.387 176.300 -0.145 0.000 1.039 85 R CA -0.583 55.433 56.100 -0.141 0.000 0.909 85 R CB 1.882 32.105 30.300 -0.127 0.000 1.195 85 R HN 0.615 nan 8.270 nan 0.000 0.438 86 L N 6.572 127.686 121.223 -0.181 0.000 2.255 86 L HA 0.414 4.754 4.340 0.000 0.000 0.289 86 L C -1.973 174.826 176.870 -0.119 0.000 1.046 86 L CA -1.935 52.839 54.840 -0.110 0.000 0.816 86 L CB 1.514 43.521 42.059 -0.087 0.000 1.197 86 L HN 0.306 nan 8.230 nan 0.000 0.427 87 P HA 0.074 nan 4.420 nan 0.000 0.270 87 P C 0.332 177.628 177.300 -0.006 0.000 1.221 87 P CA -0.025 63.061 63.100 -0.024 0.000 0.788 87 P CB 0.417 32.129 31.700 0.019 0.000 0.904 88 R N -0.781 119.727 120.500 0.014 0.000 4.183 88 R HA -0.269 4.071 4.340 0.000 0.000 0.408 88 R C 0.210 176.465 176.300 -0.076 0.000 0.870 88 R CA 1.765 57.875 56.100 0.016 0.000 1.788 88 R CB -2.149 28.200 30.300 0.081 0.000 2.415 88 R HN 0.603 nan 8.270 nan 0.000 0.490 89 A N 1.443 124.175 122.820 -0.147 0.000 2.536 89 A HA 0.423 4.743 4.320 0.000 0.000 0.329 89 A C -0.429 176.925 177.584 -0.384 0.000 1.321 89 A CA -0.413 51.410 52.037 -0.356 0.000 0.804 89 A CB -0.081 18.760 19.000 -0.265 0.000 1.126 89 A HN 0.414 nan 8.150 nan 0.000 0.480 90 H N 0.703 119.799 119.070 0.044 0.000 4.859 90 H HA 0.019 4.575 4.556 0.000 0.000 0.148 90 H C -0.563 174.822 175.328 0.094 0.000 0.529 90 H CA 0.499 56.612 56.048 0.108 0.000 1.290 90 H CB -1.324 28.511 29.762 0.121 0.000 1.465 90 H HN 0.405 nan 8.280 nan 0.000 0.916 91 I N 3.249 123.832 120.570 0.021 0.000 2.531 91 I HA 0.204 4.374 4.170 0.000 0.000 0.283 91 I C -0.820 175.201 176.117 -0.160 0.000 1.083 91 I CA -0.683 60.636 61.300 0.031 0.000 1.071 91 I CB 1.157 39.144 38.000 -0.022 0.000 1.210 91 I HN 0.525 nan 8.210 nan 0.000 0.450 92 H N 5.806 124.933 119.070 0.096 0.000 2.529 92 H HA 0.666 5.222 4.556 0.000 0.000 0.348 92 H C -1.121 174.303 175.328 0.161 0.000 1.079 92 H CA -0.662 55.460 56.048 0.124 0.000 1.198 92 H CB 1.990 31.846 29.762 0.157 0.000 1.521 92 H HN 0.286 nan 8.280 nan 0.000 0.514 93 L N 3.241 124.617 121.223 0.254 0.000 2.341 93 L HA 0.361 4.701 4.340 0.000 0.000 0.278 93 L C -0.639 176.379 176.870 0.246 0.000 1.005 93 L CA -0.459 54.519 54.840 0.229 0.000 0.818 93 L CB 1.154 43.291 42.059 0.130 0.000 1.259 93 L HN 0.695 nan 8.230 nan 0.000 0.418 94 H N 1.990 121.065 119.070 0.008 0.000 2.539 94 H HA 0.765 5.321 4.556 0.000 0.000 0.332 94 H C -0.478 174.745 175.328 -0.176 0.000 1.031 94 H CA -0.612 55.377 56.048 -0.099 0.000 1.206 94 H CB 1.691 31.384 29.762 -0.115 0.000 1.446 94 H HN 0.658 nan 8.280 nan 0.000 0.496 95 A N 4.554 127.285 122.820 -0.150 0.000 2.288 95 A HA 0.491 4.811 4.320 0.000 0.000 0.320 95 A C -0.608 176.844 177.584 -0.220 0.000 1.217 95 A CA -0.606 51.372 52.037 -0.098 0.000 0.840 95 A CB 0.463 19.480 19.000 0.029 0.000 1.179 95 A HN 0.736 nan 8.150 nan 0.000 0.504 96 H N 0.098 119.223 119.070 0.092 0.000 2.693 96 H HA 0.461 5.017 4.556 0.000 0.000 0.348 96 H C -1.596 173.798 175.328 0.110 0.000 1.222 96 H CA -0.176 55.922 56.048 0.083 0.000 1.270 96 H CB 1.602 31.400 29.762 0.061 0.000 1.798 96 H HN 0.689 nan 8.280 nan 0.000 0.592 97 Y N 0.531 120.918 120.300 0.146 0.000 2.393 97 Y HA 0.263 4.813 4.550 0.000 0.000 0.341 97 Y C -0.550 175.392 175.900 0.070 0.000 0.988 97 Y CA -0.496 57.652 58.100 0.079 0.000 1.078 97 Y CB 1.289 39.770 38.460 0.035 0.000 1.203 97 Y HN 0.432 nan 8.280 nan 0.000 0.453 98 E N 6.936 126.698 120.200 -0.729 0.000 2.256 98 E HA 0.304 4.654 4.350 0.000 0.000 0.268 98 E C -2.835 173.482 176.600 -0.472 0.000 0.877 98 E CA -2.298 53.866 56.400 -0.393 0.000 0.757 98 E CB 2.156 31.722 29.700 -0.224 0.000 1.183 98 E HN 0.392 nan 8.360 nan 0.000 0.418 99 P HA 0.008 nan 4.420 nan 0.000 0.264 99 P C 0.791 178.068 177.300 -0.038 0.000 1.193 99 P CA 0.939 64.043 63.100 0.007 0.000 0.763 99 P CB 0.874 32.610 31.700 0.060 0.000 0.810 100 G N 4.473 113.275 108.800 0.004 0.000 5.045 100 G HA2 -0.320 3.640 3.960 0.000 0.000 0.229 100 G HA3 -0.320 3.640 3.960 0.000 0.000 0.229 100 G C 1.289 176.173 174.900 -0.027 0.000 1.440 100 G CA 0.287 45.389 45.100 0.003 0.000 0.936 100 G HN 0.463 nan 8.290 nan 0.000 0.690 101 K N 2.472 122.831 120.400 -0.068 0.000 2.147 101 K HA 0.239 4.559 4.320 0.000 0.000 0.205 101 K C 1.876 178.416 176.600 -0.100 0.000 1.049 101 K CA 2.055 58.302 56.287 -0.066 0.000 0.936 101 K CB -0.984 31.476 32.500 -0.066 0.000 0.722 101 K HN 2.037 nan 8.250 nan 0.000 0.446 102 G N 0.785 109.425 108.800 -0.266 0.000 2.484 102 G HA2 -0.278 3.682 3.960 0.000 0.000 0.225 102 G HA3 -0.278 3.682 3.960 0.000 0.000 0.225 102 G C -0.882 173.753 174.900 -0.440 0.000 1.250 102 G CA -0.195 44.681 45.100 -0.373 0.000 0.926 102 G HN 0.251 nan 8.290 nan 0.000 0.581 103 L N 1.318 122.521 121.223 -0.032 0.000 2.485 103 L HA 0.553 4.893 4.340 0.000 0.000 0.279 103 L C 0.902 177.826 176.870 0.089 0.000 1.124 103 L CA 0.361 55.270 54.840 0.116 0.000 0.888 103 L CB 0.277 42.485 42.059 0.248 0.000 1.217 103 L HN 1.457 nan 8.230 nan 0.000 0.464 104 V N 1.664 121.615 119.914 0.062 0.000 3.019 104 V HA 0.734 4.854 4.120 0.000 0.000 0.317 104 V C 0.418 176.580 176.094 0.113 0.000 1.094 104 V CA 0.072 62.421 62.300 0.081 0.000 1.000 104 V CB 1.667 33.519 31.823 0.048 0.000 1.060 104 V HN 0.724 nan 8.190 nan 0.000 0.443 105 T N -1.096 113.525 114.554 0.112 0.000 3.268 105 T HA 0.737 5.087 4.350 0.000 0.000 0.258 105 T C 0.801 175.575 174.700 0.123 0.000 0.966 105 T CA 0.510 62.681 62.100 0.119 0.000 0.952 105 T CB -0.298 68.638 68.868 0.113 0.000 1.132 105 T HN 2.145 nan 8.240 nan 0.000 0.536 106 G N 2.388 111.271 108.800 0.138 0.000 1.819 106 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 106 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 106 G C 0.422 175.365 174.900 0.071 0.000 1.982 106 G CA -0.062 45.106 45.100 0.113 0.000 1.468 106 G HN 0.376 nan 8.290 nan 0.000 0.474 107 K N -0.455 119.977 120.400 0.054 0.000 2.474 107 K HA 0.404 4.724 4.320 0.000 0.000 0.204 107 K C -0.041 176.581 176.600 0.037 0.000 1.220 107 K CA -0.138 56.170 56.287 0.034 0.000 0.966 107 K CB 1.173 33.688 32.500 0.025 0.000 1.049 107 K HN 0.252 nan 8.250 nan 0.000 0.554 108 I N 3.240 123.839 120.570 0.049 0.000 2.395 108 I HA 0.145 4.315 4.170 0.000 0.000 0.289 108 I C -2.450 173.707 176.117 0.067 0.000 1.023 108 I CA -2.579 58.753 61.300 0.053 0.000 1.350 108 I CB 0.530 38.563 38.000 0.056 0.000 1.409 108 I HN -0.145 nan 8.210 nan 0.000 0.507 109 P HA 0.120 nan 4.420 nan 0.000 0.272 109 P C -0.824 176.550 177.300 0.124 0.000 1.223 109 P CA -0.389 62.763 63.100 0.087 0.000 0.784 109 P CB 0.568 32.313 31.700 0.075 0.000 0.923 110 L N 3.398 124.725 121.223 0.173 0.000 2.335 110 L HA 0.357 4.697 4.340 0.000 0.000 0.268 110 L C -0.098 176.962 176.870 0.316 0.000 1.037 110 L CA -0.182 54.806 54.840 0.246 0.000 0.895 110 L CB -0.574 41.655 42.059 0.284 0.000 1.266 110 L HN 0.365 nan 8.230 nan 0.000 0.439 111 T N -0.289 114.388 114.554 0.205 0.000 2.918 111 T HA 0.279 4.629 4.350 0.000 0.000 0.283 111 T C 1.121 175.745 174.700 -0.127 0.000 1.001 111 T CA -0.410 61.759 62.100 0.115 0.000 1.041 111 T CB 1.377 70.277 68.868 0.053 0.000 1.028 111 T HN 0.606 nan 8.240 nan 0.000 0.511 112 K N 0.548 120.637 120.400 -0.518 0.000 2.034 112 K HA -0.224 4.096 4.320 0.000 0.000 0.214 112 K C 2.076 178.586 176.600 -0.150 0.000 1.051 112 K CA 1.984 57.659 56.287 -1.020 0.000 0.931 112 K CB -0.169 31.858 32.500 -0.790 0.000 0.715 112 K HN 0.687 nan 8.250 nan 0.000 0.446 113 E N 0.370 120.507 120.200 -0.106 0.000 2.035 113 E HA -0.280 4.070 4.350 0.000 0.000 0.204 113 E C 2.127 178.795 176.600 0.113 0.000 1.025 113 E CA 1.433 57.830 56.400 -0.005 0.000 0.835 113 E CB -0.461 29.215 29.700 -0.040 0.000 0.764 113 E HN 0.379 nan 8.360 nan 0.000 0.457 114 R N -0.073 120.477 120.500 0.083 0.000 2.113 114 R HA -0.209 4.131 4.340 0.000 0.000 0.244 114 R C 2.432 178.810 176.300 0.130 0.000 1.142 114 R CA 1.748 57.908 56.100 0.101 0.000 0.953 114 R CB -0.563 29.802 30.300 0.109 0.000 0.860 114 R HN 0.148 nan 8.270 nan 0.000 0.438 115 F N 0.641 120.608 119.950 0.028 0.000 2.025 115 F HA -0.273 4.254 4.527 0.000 0.000 0.297 115 F C 1.830 177.598 175.800 -0.053 0.000 1.132 115 F CA 2.012 60.015 58.000 0.005 0.000 1.191 115 F CB -0.733 38.263 39.000 -0.006 0.000 0.963 115 F HN -0.022 nan 8.300 nan 0.000 0.481 116 F N 0.664 120.672 119.950 0.096 0.000 2.087 116 F HA -0.303 4.224 4.527 0.000 0.000 0.299 116 F C 2.633 178.407 175.800 -0.042 0.000 1.100 116 F CA 1.747 59.779 58.000 0.054 0.000 1.226 116 F CB -1.531 37.566 39.000 0.162 0.000 0.983 116 F HN 0.114 nan 8.300 nan 0.000 0.479 117 A N -0.365 122.556 122.820 0.168 0.000 1.940 117 A HA -0.188 4.132 4.320 0.000 0.000 0.219 117 A C 2.097 179.664 177.584 -0.030 0.000 1.176 117 A CA 1.829 53.909 52.037 0.073 0.000 0.631 117 A CB -1.019 18.015 19.000 0.056 0.000 0.814 117 A HN 0.378 nan 8.150 nan 0.000 0.446 118 L N -0.445 120.700 121.223 -0.130 0.000 2.023 118 L HA 0.083 4.423 4.340 0.000 0.000 0.205 118 L C 2.654 179.351 176.870 -0.290 0.000 1.073 118 L CA 2.203 56.919 54.840 -0.207 0.000 0.745 118 L CB -1.091 40.805 42.059 -0.272 0.000 0.900 118 L HN 0.309 nan 8.230 nan 0.000 0.435 119 A N -0.620 121.878 122.820 -0.537 0.000 1.892 119 A HA -0.275 4.045 4.320 0.000 0.000 0.218 119 A C 2.038 179.475 177.584 -0.245 0.000 1.188 119 A CA 2.052 53.741 52.037 -0.581 0.000 0.631 119 A CB -1.060 17.226 19.000 -1.190 0.000 0.822 119 A HN 0.559 nan 8.150 nan 0.000 0.447 120 D N -0.664 119.680 120.400 -0.093 0.000 2.137 120 D HA -0.160 4.481 4.640 0.000 0.000 0.193 120 D C 2.257 178.557 176.300 0.000 0.000 0.993 120 D CA 1.284 55.350 54.000 0.111 0.000 0.846 120 D CB -0.276 40.623 40.800 0.165 0.000 0.990 120 D HN 0.264 nan 8.370 nan 0.000 0.448 121 R N 0.423 120.909 120.500 -0.024 0.000 2.134 121 R HA -0.201 4.139 4.340 0.000 0.000 0.248 121 R C 2.202 178.460 176.300 -0.069 0.000 1.143 121 R CA 1.425 57.499 56.100 -0.042 0.000 0.957 121 R CB -0.872 29.405 30.300 -0.039 0.000 0.867 121 R HN 0.213 nan 8.270 nan 0.000 0.441 122 A N 1.116 123.895 122.820 -0.069 0.000 1.877 122 A HA -0.184 4.136 4.320 0.000 0.000 0.216 122 A C 2.298 179.790 177.584 -0.152 0.000 1.186 122 A CA 1.470 53.481 52.037 -0.043 0.000 0.620 122 A CB -0.537 18.485 19.000 0.038 0.000 0.822 122 A HN 0.256 nan 8.150 nan 0.000 0.443 123 R N -0.480 119.844 120.500 -0.293 0.000 2.081 123 R HA -0.146 4.194 4.340 0.000 0.000 0.235 123 R C 2.043 178.079 176.300 -0.440 0.000 1.131 123 R CA 1.517 57.138 56.100 -0.799 0.000 0.960 123 R CB -0.251 29.723 30.300 -0.544 0.000 0.856 123 R HN 0.569 nan 8.270 nan 0.000 0.436 124 E N 0.100 120.168 120.200 -0.220 0.000 2.049 124 E HA -0.229 4.121 4.350 0.000 0.000 0.198 124 E C 1.820 178.325 176.600 -0.158 0.000 1.007 124 E CA 1.743 58.054 56.400 -0.149 0.000 0.809 124 E CB -0.210 29.438 29.700 -0.087 0.000 0.749 124 E HN 0.462 nan 8.360 nan 0.000 0.450 125 A N 0.566 123.296 122.820 -0.150 0.000 1.903 125 A HA 0.008 4.328 4.320 0.000 0.000 0.213 125 A C 2.243 179.721 177.584 -0.178 0.000 1.185 125 A CA 0.604 52.556 52.037 -0.142 0.000 0.628 125 A CB -0.356 18.580 19.000 -0.106 0.000 0.830 125 A HN 0.137 nan 8.150 nan 0.000 0.446 126 L N -0.175 120.950 121.223 -0.163 0.000 2.558 126 L HA 0.207 4.547 4.340 0.000 0.000 0.225 126 L C 1.246 178.063 176.870 -0.089 0.000 1.128 126 L CA -0.022 54.749 54.840 -0.114 0.000 0.868 126 L CB -0.235 41.858 42.059 0.058 0.000 1.006 126 L HN 0.323 nan 8.230 nan 0.000 0.454 127 A N -0.337 122.370 122.820 -0.188 0.000 2.484 127 A HA 0.131 4.451 4.320 0.000 0.000 0.268 127 A C 0.522 178.089 177.584 -0.029 0.000 1.114 127 A CA -0.044 51.944 52.037 -0.081 0.000 0.780 127 A CB -0.197 18.672 19.000 -0.218 0.000 1.061 127 A HN 0.216 nan 8.150 nan 0.000 0.505 128 F N 2.045 121.997 119.950 0.003 0.000 2.416 128 F HA 0.284 4.811 4.527 0.000 0.000 0.296 128 F C 1.519 177.321 175.800 0.004 0.000 1.099 128 F CA 1.409 59.412 58.000 0.006 0.000 1.427 128 F CB 0.007 39.020 39.000 0.022 0.000 1.079 128 F HN 0.645 nan 8.300 nan 0.000 0.536 129 A N 0.000 122.935 122.820 0.191 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.103 52.037 0.110 0.000 0.836 129 A CB 0.000 19.068 19.000 0.113 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486