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 3ias_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 0.000 177.613 177.584 0.049 0.000 1.274 3 A CA 0.000 52.066 52.037 0.049 0.000 0.836 3 A CB 0.000 19.034 19.000 0.057 0.000 0.831 4 S N 0.286 116.018 115.700 0.053 0.000 2.556 4 S HA 0.086 4.556 4.470 -0.000 0.000 0.216 4 S C 1.498 176.138 174.600 0.067 0.000 0.970 4 S CA 1.339 59.568 58.200 0.048 0.000 0.912 4 S CB -0.482 62.742 63.200 0.040 0.000 0.790 4 S HN 1.769 nan 8.310 nan 0.000 0.504 5 S N 1.690 117.451 115.700 0.102 0.000 2.419 5 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 5 S C 1.614 176.261 174.600 0.078 0.000 1.016 5 S CA 0.830 59.132 58.200 0.170 0.000 0.974 5 S CB -0.586 62.757 63.200 0.238 0.000 0.786 5 S HN 0.651 nan 8.310 nan 0.000 0.492 6 E N 1.384 121.622 120.200 0.063 0.000 2.070 6 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 6 E C 2.381 179.034 176.600 0.088 0.000 1.004 6 E CA 1.150 57.582 56.400 0.053 0.000 0.805 6 E CB -0.216 29.542 29.700 0.096 0.000 0.744 6 E HN 0.521 nan 8.360 nan 0.000 0.451 7 R N 0.845 121.393 120.500 0.079 0.000 2.091 7 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 7 R C 2.100 178.401 176.300 0.002 0.000 1.136 7 R CA 1.668 57.810 56.100 0.071 0.000 0.959 7 R CB -0.044 30.266 30.300 0.017 0.000 0.856 7 R HN 0.018 nan 8.270 nan 0.000 0.437 8 E N 0.354 120.490 120.200 -0.107 0.000 2.150 8 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 8 E C 1.779 178.091 176.600 -0.480 0.000 0.985 8 E CA 0.684 56.899 56.400 -0.308 0.000 0.814 8 E CB -0.154 29.292 29.700 -0.423 0.000 0.752 8 E HN 0.252 nan 8.360 nan 0.000 0.466 9 L N -0.289 120.685 121.223 -0.415 0.000 1.994 9 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 9 L C 1.725 178.435 176.870 -0.268 0.000 1.071 9 L CA 1.899 56.506 54.840 -0.389 0.000 0.745 9 L CB -1.019 40.819 42.059 -0.368 0.000 0.892 9 L HN 0.189 nan 8.230 nan 0.000 0.431 10 Y N 0.481 120.741 120.300 -0.067 0.000 2.207 10 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 10 Y C 2.771 178.688 175.900 0.029 0.000 1.156 10 Y CA 1.838 59.956 58.100 0.031 0.000 1.182 10 Y CB -0.644 37.797 38.460 -0.030 0.000 0.979 10 Y HN 0.434 nan 8.280 nan 0.000 0.521 11 E N 0.090 120.327 120.200 0.062 0.000 2.085 11 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 11 E C 2.319 178.865 176.600 -0.089 0.000 0.994 11 E CA 1.187 57.572 56.400 -0.025 0.000 0.801 11 E CB -0.207 29.451 29.700 -0.071 0.000 0.743 11 E HN 0.430 nan 8.360 nan 0.000 0.453 12 A N 1.548 124.286 122.820 -0.138 0.000 1.930 12 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 12 A C 2.015 179.484 177.584 -0.191 0.000 1.175 12 A CA 1.063 52.990 52.037 -0.184 0.000 0.627 12 A CB -1.193 17.700 19.000 -0.178 0.000 0.815 12 A HN 0.756 nan 8.150 nan 0.000 0.443 13 W N 0.869 122.030 121.300 -0.232 0.000 2.374 13 W HA -0.157 4.503 4.660 -0.000 0.000 0.288 13 W C 1.416 177.823 176.519 -0.186 0.000 1.218 13 W CA 1.871 59.102 57.345 -0.190 0.000 1.245 13 W CB -0.182 29.231 29.460 -0.077 0.000 1.126 13 W HN 0.180 nan 8.180 nan 0.000 0.545 14 V N 1.365 121.107 119.914 -0.287 0.000 2.343 14 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 14 V C 2.352 178.146 176.094 -0.500 0.000 1.051 14 V CA 2.534 64.603 62.300 -0.385 0.000 1.036 14 V CB -0.984 30.735 31.823 -0.174 0.000 0.654 14 V HN 0.065 nan 8.190 nan 0.000 0.451 15 E N 0.180 120.076 120.200 -0.506 0.000 2.031 15 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 15 E C 2.106 177.966 176.600 -1.234 0.000 0.994 15 E CA 1.108 57.076 56.400 -0.720 0.000 0.800 15 E CB -0.622 28.694 29.700 -0.640 0.000 0.752 15 E HN 0.314 nan 8.360 nan 0.000 0.447 16 L N 0.514 120.997 121.223 -1.233 0.000 2.089 16 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 16 L C 2.109 178.444 176.870 -0.892 0.000 1.079 16 L CA 1.686 55.806 54.840 -1.198 0.000 0.758 16 L CB -0.761 40.904 42.059 -0.656 0.000 0.891 16 L HN 0.308 nan 8.230 nan 0.000 0.433 17 L N -0.944 119.764 121.223 -0.858 0.000 2.072 17 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 17 L C 2.749 179.326 176.870 -0.489 0.000 1.079 17 L CA 1.333 55.785 54.840 -0.647 0.000 0.752 17 L CB -0.536 41.098 42.059 -0.709 0.000 0.906 17 L HN 0.261 nan 8.230 nan 0.000 0.436 18 S N -0.837 114.587 115.700 -0.460 0.000 2.400 18 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 18 S C 1.790 176.366 174.600 -0.041 0.000 1.025 18 S CA 1.086 59.133 58.200 -0.256 0.000 0.993 18 S CB -0.249 62.840 63.200 -0.185 0.000 0.808 18 S HN 0.414 nan 8.310 nan 0.000 0.478 19 W N 1.322 122.482 121.300 -0.234 0.000 2.381 19 W HA 0.131 4.791 4.660 0.000 0.000 0.301 19 W C 2.417 178.819 176.519 -0.195 0.000 1.205 19 W CA 0.148 57.411 57.345 -0.135 0.000 1.285 19 W CB -1.410 27.866 29.460 -0.307 0.000 1.133 19 W HN 0.375 nan 8.180 nan 0.000 0.521 20 M N -0.085 119.464 119.600 -0.086 0.000 2.086 20 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 20 M C 2.244 178.483 176.300 -0.102 0.000 1.067 20 M CA 1.718 57.016 55.300 -0.004 0.000 1.116 20 M CB -0.665 31.981 32.600 0.076 0.000 1.348 20 M HN -0.109 nan 8.290 nan 0.000 0.407 21 R N -0.141 120.088 120.500 -0.450 0.000 2.120 21 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 21 R C 2.076 178.296 176.300 -0.134 0.000 1.123 21 R CA 1.450 57.225 56.100 -0.542 0.000 0.975 21 R CB -0.365 29.552 30.300 -0.637 0.000 0.866 21 R HN 0.520 nan 8.270 nan 0.000 0.446 22 E N 0.177 120.382 120.200 0.008 0.000 2.015 22 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 22 E C 1.794 178.524 176.600 0.218 0.000 0.991 22 E CA 1.120 57.610 56.400 0.150 0.000 0.802 22 E CB -0.238 29.639 29.700 0.295 0.000 0.759 22 E HN 0.288 nan 8.360 nan 0.000 0.447 23 Y N 0.841 121.211 120.300 0.116 0.000 2.193 23 Y HA -0.259 4.291 4.550 -0.000 0.000 0.285 23 Y C 1.910 177.867 175.900 0.094 0.000 1.166 23 Y CA 1.713 59.850 58.100 0.061 0.000 1.181 23 Y CB -0.491 37.789 38.460 -0.300 0.000 0.976 23 Y HN 0.190 nan 8.280 nan 0.000 0.520 24 A N 0.113 123.085 122.820 0.254 0.000 1.835 24 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 24 A C 2.252 179.895 177.584 0.099 0.000 1.199 24 A CA 1.837 54.010 52.037 0.226 0.000 0.615 24 A CB -1.003 18.134 19.000 0.228 0.000 0.838 24 A HN 0.537 nan 8.150 nan 0.000 0.444 25 Q N -0.265 119.571 119.800 0.060 0.000 2.224 25 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 25 Q C 2.110 178.114 176.000 0.006 0.000 0.970 25 Q CA 1.406 57.230 55.803 0.034 0.000 0.865 25 Q CB -0.327 28.424 28.738 0.021 0.000 0.922 25 Q HN 0.566 nan 8.270 nan 0.000 0.445 26 A N 1.637 124.451 122.820 -0.010 0.000 1.835 26 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 26 A C 1.821 179.344 177.584 -0.102 0.000 1.199 26 A CA 1.409 53.421 52.037 -0.043 0.000 0.615 26 A CB -0.261 18.732 19.000 -0.011 0.000 0.838 26 A HN 0.225 nan 8.150 nan 0.000 0.444 27 K N -0.436 119.828 120.400 -0.226 0.000 2.476 27 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 27 K C 0.691 177.244 176.600 -0.079 0.000 1.025 27 K CA 0.640 56.800 56.287 -0.212 0.000 1.138 27 K CB -0.455 31.790 32.500 -0.426 0.000 0.860 27 K HN 0.853 nan 8.250 nan 0.000 0.515 28 G N 1.620 110.403 108.800 -0.029 0.000 2.351 28 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.297 28 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.297 28 G C -0.448 174.493 174.900 0.068 0.000 1.054 28 G CA 0.341 45.453 45.100 0.021 0.000 1.123 28 G HN 0.238 nan 8.290 nan 0.000 0.512 29 V N 0.962 120.946 119.914 0.116 0.000 2.932 29 V HA 0.659 4.779 4.120 -0.000 0.000 0.307 29 V C 0.118 176.336 176.094 0.206 0.000 1.147 29 V CA -1.401 61.018 62.300 0.198 0.000 0.951 29 V CB 1.838 33.860 31.823 0.332 0.000 1.031 29 V HN 0.478 nan 8.190 nan 0.000 0.426 30 R N 3.672 124.276 120.500 0.174 0.000 2.449 30 R HA 0.209 4.549 4.340 -0.000 0.000 0.296 30 R C -0.752 175.634 176.300 0.142 0.000 1.047 30 R CA 0.114 56.294 56.100 0.133 0.000 1.018 30 R CB 0.517 30.861 30.300 0.074 0.000 0.962 30 R HN 0.610 nan 8.270 nan 0.000 0.428 31 F N 1.734 121.697 119.950 0.022 0.000 2.399 31 F HA 0.276 4.803 4.527 -0.000 0.000 0.334 31 F C -0.025 175.764 175.800 -0.019 0.000 1.097 31 F CA -0.400 57.597 58.000 -0.005 0.000 1.076 31 F CB 1.186 40.191 39.000 0.009 0.000 1.162 31 F HN 0.445 nan 8.300 nan 0.000 0.495 32 E N 5.498 125.188 120.200 -0.850 0.000 2.278 32 E HA 0.162 4.512 4.350 -0.000 0.000 0.272 32 E C -1.522 174.630 176.600 -0.746 0.000 0.890 32 E CA -0.983 55.068 56.400 -0.582 0.000 0.770 32 E CB 1.409 30.935 29.700 -0.289 0.000 1.212 32 E HN 0.670 nan 8.360 nan 0.000 0.415 33 K N 3.670 123.799 120.400 -0.451 0.000 2.378 33 K HA 0.021 4.341 4.320 -0.000 0.000 0.288 33 K C 0.248 176.744 176.600 -0.173 0.000 1.057 33 K CA 0.172 56.307 56.287 -0.253 0.000 0.971 33 K CB 0.857 33.318 32.500 -0.065 0.000 0.975 33 K HN 0.485 nan 8.250 nan 0.000 0.475 34 E N 2.985 123.094 120.200 -0.151 0.000 2.122 34 E HA 0.117 4.467 4.350 -0.000 0.000 0.190 34 E C -0.611 175.947 176.600 -0.070 0.000 0.977 34 E CA 0.947 57.281 56.400 -0.111 0.000 0.820 34 E CB 0.502 30.139 29.700 -0.106 0.000 0.770 34 E HN 0.688 nan 8.360 nan 0.000 0.462 35 A N -0.124 122.664 122.820 -0.054 0.000 2.599 35 A HA 0.503 4.823 4.320 -0.000 0.000 0.294 35 A C -1.644 175.922 177.584 -0.029 0.000 1.055 35 A CA -0.870 51.141 52.037 -0.043 0.000 0.683 35 A CB 1.015 19.982 19.000 -0.055 0.000 1.278 35 A HN 0.025 nan 8.150 nan 0.000 0.412 36 D N 0.111 120.507 120.400 -0.007 0.000 2.268 36 D HA 0.609 5.249 4.640 -0.000 0.000 0.249 36 D C -0.512 175.832 176.300 0.073 0.000 1.008 36 D CA 0.006 54.037 54.000 0.051 0.000 0.939 36 D CB 0.494 41.313 40.800 0.031 0.000 1.170 36 D HN 0.333 nan 8.370 nan 0.000 0.468 37 F N 1.565 121.530 119.950 0.026 0.000 2.593 37 F HA 0.074 4.601 4.527 -0.000 0.000 0.393 37 F C -1.193 174.665 175.800 0.098 0.000 1.037 37 F CA -1.149 56.901 58.000 0.084 0.000 1.195 37 F CB 0.224 39.322 39.000 0.163 0.000 1.034 37 F HN 0.363 nan 8.300 nan 0.000 0.552 38 P HA -0.198 nan 4.420 nan 0.000 0.215 38 P C 0.813 178.248 177.300 0.226 0.000 1.153 38 P CA 1.607 64.788 63.100 0.136 0.000 0.853 38 P CB -0.068 31.761 31.700 0.215 0.000 0.788 39 D N -2.406 118.205 120.400 0.351 0.000 2.379 39 D HA -0.141 4.499 4.640 -0.000 0.000 0.243 39 D C 1.197 177.743 176.300 0.410 0.000 1.088 39 D CA 0.323 54.549 54.000 0.377 0.000 0.925 39 D CB -0.952 40.111 40.800 0.438 0.000 0.888 39 D HN 0.219 nan 8.370 nan 0.000 0.529 40 F N -0.044 120.014 119.950 0.180 0.000 2.537 40 F HA 0.298 4.825 4.527 -0.000 0.000 0.275 40 F C 1.731 177.459 175.800 -0.120 0.000 0.947 40 F CA -0.179 57.816 58.000 -0.008 0.000 1.238 40 F CB 0.010 38.892 39.000 -0.198 0.000 1.071 40 F HN -0.137 nan 8.300 nan 0.000 0.749 41 I N 0.342 120.908 120.570 -0.007 0.000 2.113 41 I HA -0.359 3.811 4.170 -0.000 0.000 0.242 41 I C 1.375 177.257 176.117 -0.392 0.000 1.064 41 I CA 1.865 62.983 61.300 -0.303 0.000 1.320 41 I CB -0.562 37.082 38.000 -0.593 0.000 1.028 41 I HN 0.204 nan 8.210 nan 0.000 0.406 42 Y N 0.738 121.031 120.300 -0.011 0.000 2.470 42 Y HA 0.157 4.707 4.550 -0.000 0.000 0.284 42 Y C 1.216 177.090 175.900 -0.044 0.000 1.188 42 Y CA -0.523 57.562 58.100 -0.026 0.000 1.269 42 Y CB -0.657 37.809 38.460 0.011 0.000 1.094 42 Y HN 0.106 nan 8.280 nan 0.000 0.518 43 R N 0.824 121.320 120.500 -0.008 0.000 2.491 43 R HA 0.207 4.547 4.340 -0.000 0.000 0.283 43 R C -0.452 175.794 176.300 -0.089 0.000 1.072 43 R CA 0.343 56.426 56.100 -0.029 0.000 1.048 43 R CB 0.660 30.921 30.300 -0.065 0.000 0.983 43 R HN 0.347 nan 8.270 nan 0.000 0.450 44 M N 2.244 121.821 119.600 -0.037 0.000 2.799 44 M HA 0.070 4.550 4.480 -0.000 0.000 0.147 44 M C 1.727 177.998 176.300 -0.049 0.000 1.552 44 M CA 0.111 55.384 55.300 -0.045 0.000 1.501 44 M CB -0.154 32.438 32.600 -0.013 0.000 0.757 44 M HN 0.690 nan 8.290 nan 0.000 0.515 45 E N 0.955 121.141 120.200 -0.024 0.000 2.371 45 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 45 E C 0.284 176.880 176.600 -0.007 0.000 1.012 45 E CA 0.296 56.685 56.400 -0.018 0.000 0.860 45 E CB -0.224 29.470 29.700 -0.010 0.000 0.811 45 E HN 0.346 nan 8.360 nan 0.000 0.502 46 R N 2.560 123.062 120.500 0.003 0.000 2.758 46 R HA 0.080 4.420 4.340 -0.000 0.000 0.263 46 R C -1.859 174.464 176.300 0.037 0.000 1.010 46 R CA -0.646 55.470 56.100 0.027 0.000 1.114 46 R CB -0.078 30.252 30.300 0.050 0.000 0.985 46 R HN 0.205 nan 8.270 nan 0.000 0.439 47 P HA 0.106 nan 4.420 nan 0.000 0.278 47 P C -1.573 175.802 177.300 0.125 0.000 1.266 47 P CA -0.137 63.000 63.100 0.063 0.000 0.807 47 P CB 0.753 32.471 31.700 0.031 0.000 1.094 48 Y N 0.703 120.985 120.300 -0.030 0.000 2.333 48 Y HA 0.214 4.764 4.550 -0.000 0.000 0.319 48 Y C -1.222 174.654 175.900 -0.040 0.000 1.200 48 Y CA -0.704 57.376 58.100 -0.034 0.000 1.084 48 Y CB 1.235 39.711 38.460 0.026 0.000 1.268 48 Y HN 0.346 nan 8.280 nan 0.000 0.422 49 D N 4.891 125.202 120.400 -0.148 0.000 2.837 49 D HA 0.161 4.801 4.640 -0.000 0.000 0.340 49 D C -0.985 175.184 176.300 -0.218 0.000 1.451 49 D CA -0.137 53.811 54.000 -0.087 0.000 0.798 49 D CB 0.346 41.096 40.800 -0.084 0.000 1.169 49 D HN 0.248 nan 8.370 nan 0.000 0.449 50 L N 1.402 122.390 121.223 -0.392 0.000 2.357 50 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 50 L C -1.321 175.492 176.870 -0.095 0.000 1.080 50 L CA -2.069 52.511 54.840 -0.434 0.000 0.803 50 L CB 1.390 42.898 42.059 -0.917 0.000 1.174 50 L HN -0.267 nan 8.230 nan 0.000 0.443 51 P HA -0.030 nan 4.420 nan 0.000 0.218 51 P C -0.572 176.729 177.300 0.001 0.000 1.148 51 P CA 1.086 64.176 63.100 -0.017 0.000 0.822 51 P CB 0.227 31.930 31.700 0.005 0.000 0.784 52 T N -4.614 109.947 114.554 0.011 0.000 2.778 52 T HA 0.355 4.705 4.350 -0.000 0.000 0.293 52 T C 0.727 175.384 174.700 -0.073 0.000 1.144 52 T CA -0.328 61.770 62.100 -0.004 0.000 1.010 52 T CB 1.384 70.300 68.868 0.080 0.000 1.325 52 T HN -0.119 nan 8.240 nan 0.000 0.515 53 T N -1.231 113.232 114.554 -0.153 0.000 3.014 53 T HA 0.294 4.644 4.350 -0.000 0.000 0.250 53 T C 0.945 175.811 174.700 0.278 0.000 1.060 53 T CA -0.264 61.684 62.100 -0.253 0.000 1.040 53 T CB -0.169 68.285 68.868 -0.690 0.000 0.971 53 T HN 0.688 nan 8.240 nan 0.000 0.497 54 I N 1.483 122.235 120.570 0.304 0.000 2.471 54 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 54 I C 0.853 177.355 176.117 0.641 0.000 1.079 54 I CA -0.524 60.994 61.300 0.364 0.000 1.398 54 I CB 1.296 39.441 38.000 0.242 0.000 1.403 54 I HN 0.196 nan 8.210 nan 0.000 0.530 55 M N 5.758 125.501 119.600 0.238 0.000 2.627 55 M HA 0.241 4.721 4.480 -0.000 0.000 0.236 55 M C -0.494 175.741 176.300 -0.108 0.000 1.483 55 M CA 0.463 55.604 55.300 -0.266 0.000 1.139 55 M CB 0.856 32.790 32.600 -1.110 0.000 1.399 55 M HN 0.562 nan 8.290 nan 0.000 0.549 56 T N 1.715 116.272 114.554 0.004 0.000 2.812 56 T HA 0.808 5.158 4.350 -0.000 0.000 0.282 56 T C -0.931 173.812 174.700 0.072 0.000 0.990 56 T CA -0.627 61.490 62.100 0.029 0.000 0.960 56 T CB 1.701 70.528 68.868 -0.068 0.000 0.948 56 T HN 0.343 nan 8.240 nan 0.000 0.438 57 A N 2.387 125.277 122.820 0.117 0.000 2.469 57 A HA 0.972 5.292 4.320 -0.000 0.000 0.299 57 A C -0.336 177.180 177.584 -0.114 0.000 1.098 57 A CA -0.890 51.108 52.037 -0.064 0.000 0.737 57 A CB 1.685 20.692 19.000 0.012 0.000 1.312 57 A HN 1.043 nan 8.150 nan 0.000 0.414 58 S N 0.128 115.647 115.700 -0.301 0.000 2.556 58 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 58 S C -1.273 173.148 174.600 -0.298 0.000 1.135 58 S CA -0.627 57.422 58.200 -0.252 0.000 0.858 58 S CB 0.997 64.054 63.200 -0.240 0.000 1.114 58 S HN 0.717 nan 8.310 nan 0.000 0.468 59 L N 2.941 123.963 121.223 -0.334 0.000 2.287 59 L HA 0.467 4.807 4.340 -0.000 0.000 0.280 59 L C 0.099 176.453 176.870 -0.860 0.000 1.055 59 L CA -0.316 54.270 54.840 -0.423 0.000 0.863 59 L CB 1.071 42.892 42.059 -0.395 0.000 1.245 59 L HN 0.685 nan 8.230 nan 0.000 0.432 60 S N 0.740 116.200 115.700 -0.401 0.000 2.693 60 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 60 S C -0.229 174.425 174.600 0.091 0.000 1.192 60 S CA -0.902 57.150 58.200 -0.247 0.000 0.994 60 S CB 1.671 64.795 63.200 -0.126 0.000 1.012 60 S HN 0.699 nan 8.310 nan 0.000 0.550 61 D N -0.026 120.526 120.400 0.254 0.000 2.481 61 D HA 0.384 5.024 4.640 -0.000 0.000 0.283 61 D C 1.570 177.976 176.300 0.176 0.000 1.192 61 D CA -0.163 54.043 54.000 0.344 0.000 1.100 61 D CB -0.837 40.181 40.800 0.365 0.000 1.166 61 D HN 0.478 nan 8.370 nan 0.000 0.584 62 G N -0.925 107.965 108.800 0.150 0.000 2.402 62 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 62 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 62 G C 1.296 176.236 174.900 0.066 0.000 1.162 62 G CA 0.480 45.639 45.100 0.098 0.000 0.777 62 G HN 0.286 nan 8.290 nan 0.000 0.539 63 L N 0.724 121.984 121.223 0.062 0.000 2.552 63 L HA 0.292 4.632 4.340 -0.000 0.000 0.227 63 L C 2.290 179.148 176.870 -0.020 0.000 1.146 63 L CA 0.871 55.718 54.840 0.013 0.000 0.858 63 L CB -0.511 41.541 42.059 -0.012 0.000 0.969 63 L HN 0.489 nan 8.230 nan 0.000 0.451 64 G N -1.771 107.027 108.800 -0.004 0.000 2.213 64 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 64 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 64 G C 0.403 175.264 174.900 -0.065 0.000 0.992 64 G CA -0.310 44.770 45.100 -0.032 0.000 0.632 64 G HN 0.296 nan 8.290 nan 0.000 0.511 65 E N 2.259 122.405 120.200 -0.091 0.000 2.415 65 E HA 0.273 4.623 4.350 -0.000 0.000 0.260 65 E C -2.225 174.349 176.600 -0.044 0.000 1.016 65 E CA -1.114 55.201 56.400 -0.143 0.000 0.924 65 E CB 0.913 30.388 29.700 -0.376 0.000 0.961 65 E HN 0.277 nan 8.360 nan 0.000 0.459 66 P HA 0.026 nan 4.420 nan 0.000 0.274 66 P C -0.010 177.263 177.300 -0.045 0.000 1.231 66 P CA 0.026 63.023 63.100 -0.172 0.000 0.790 66 P CB 0.259 31.860 31.700 -0.165 0.000 0.951 67 F N -0.103 119.848 119.950 0.002 0.000 2.831 67 F HA 0.461 4.988 4.527 -0.000 0.000 0.334 67 F C -0.283 175.489 175.800 -0.046 0.000 1.071 67 F CA -0.219 57.781 58.000 -0.000 0.000 1.172 67 F CB 0.390 39.405 39.000 0.026 0.000 1.054 67 F HN 0.057 nan 8.300 nan 0.000 0.572 68 L N 2.772 123.819 121.223 -0.294 0.000 2.401 68 L HA 0.658 4.998 4.340 -0.000 0.000 0.266 68 L C -1.819 174.960 176.870 -0.152 0.000 0.991 68 L CA -0.729 54.013 54.840 -0.164 0.000 0.818 68 L CB 2.408 44.354 42.059 -0.189 0.000 1.321 68 L HN 0.202 nan 8.230 nan 0.000 0.413 69 L N 3.995 125.185 121.223 -0.055 0.000 2.441 69 L HA 0.671 5.011 4.340 -0.000 0.000 0.270 69 L C -0.584 176.322 176.870 0.059 0.000 0.973 69 L CA -0.339 54.490 54.840 -0.019 0.000 0.842 69 L CB 1.935 43.979 42.059 -0.025 0.000 1.239 69 L HN 0.771 nan 8.230 nan 0.000 0.406 70 A N 3.069 125.966 122.820 0.129 0.000 2.365 70 A HA 0.868 5.188 4.320 -0.000 0.000 0.318 70 A C -1.516 176.252 177.584 0.306 0.000 1.091 70 A CA -0.463 51.728 52.037 0.257 0.000 0.763 70 A CB 1.413 20.645 19.000 0.387 0.000 1.248 70 A HN 0.682 nan 8.150 nan 0.000 0.442 71 D N 0.288 120.739 120.400 0.085 0.000 2.654 71 D HA 0.449 5.089 4.640 -0.000 0.000 0.231 71 D C -1.636 174.215 176.300 -0.748 0.000 1.239 71 D CA -0.342 53.453 54.000 -0.341 0.000 0.790 71 D CB 1.487 42.147 40.800 -0.233 0.000 1.480 71 D HN 0.679 nan 8.370 nan 0.000 0.442 72 V N 0.357 119.530 119.914 -1.235 0.000 2.919 72 V HA 0.635 4.755 4.120 -0.000 0.000 0.316 72 V C -0.343 175.433 176.094 -0.530 0.000 1.077 72 V CA -0.396 61.353 62.300 -0.917 0.000 0.977 72 V CB 1.900 32.982 31.823 -1.235 0.000 1.039 72 V HN 0.790 nan 8.190 nan 0.000 0.441 73 S N 6.485 122.000 115.700 -0.309 0.000 2.548 73 S HA 0.467 4.937 4.470 -0.000 0.000 0.277 73 S C -2.645 172.016 174.600 0.101 0.000 1.315 73 S CA -1.088 57.032 58.200 -0.134 0.000 1.050 73 S CB 0.738 63.887 63.200 -0.085 0.000 0.918 73 S HN 0.772 nan 8.310 nan 0.000 0.497 74 P HA -0.031 nan 4.420 nan 0.000 0.264 74 P C 0.859 178.347 177.300 0.314 0.000 1.179 74 P CA -0.196 63.129 63.100 0.374 0.000 0.763 74 P CB 0.495 32.326 31.700 0.218 0.000 0.806 75 R N 2.767 123.371 120.500 0.174 0.000 2.154 75 R HA -0.197 4.143 4.340 -0.000 0.000 0.248 75 R C 1.261 177.500 176.300 -0.102 0.000 1.155 75 R CA 1.523 57.557 56.100 -0.110 0.000 0.979 75 R CB -0.983 29.006 30.300 -0.517 0.000 0.869 75 R HN 0.540 nan 8.270 nan 0.000 0.452 76 H N 0.096 119.213 119.070 0.079 0.000 2.524 76 H HA 0.407 4.963 4.556 -0.000 0.000 0.280 76 H C 0.446 175.813 175.328 0.064 0.000 1.018 76 H CA 0.402 56.486 56.048 0.060 0.000 1.165 76 H CB 0.265 30.062 29.762 0.059 0.000 1.411 76 H HN 0.397 nan 8.280 nan 0.000 0.569 77 A N 0.606 123.523 122.820 0.162 0.000 2.263 77 A HA 0.554 4.873 4.320 -0.000 0.000 0.318 77 A C -0.070 177.565 177.584 0.086 0.000 1.111 77 A CA -0.515 51.589 52.037 0.112 0.000 0.901 77 A CB 1.524 20.576 19.000 0.087 0.000 1.280 77 A HN 0.145 nan 8.150 nan 0.000 0.503 78 K N -1.187 119.251 120.400 0.064 0.000 2.340 78 K HA 0.642 4.962 4.320 -0.000 0.000 0.244 78 K C -1.138 175.493 176.600 0.051 0.000 0.973 78 K CA -0.651 55.670 56.287 0.056 0.000 0.828 78 K CB 0.941 33.471 32.500 0.050 0.000 1.226 78 K HN 0.645 nan 8.250 nan 0.000 0.437 79 L N 1.567 122.823 121.223 0.056 0.000 3.664 79 L HA -0.236 4.104 4.340 -0.000 0.000 0.560 79 L C -0.871 176.037 176.870 0.063 0.000 1.285 79 L CA 0.942 55.825 54.840 0.071 0.000 0.864 79 L CB -1.516 40.588 42.059 0.074 0.000 1.512 79 L HN 0.653 nan 8.230 nan 0.000 0.853 80 K N 2.101 122.528 120.400 0.044 0.000 2.382 80 K HA 0.549 4.869 4.320 -0.000 0.000 0.275 80 K C 0.687 177.265 176.600 -0.037 0.000 1.009 80 K CA -0.454 55.822 56.287 -0.018 0.000 0.970 80 K CB 0.795 33.266 32.500 -0.049 0.000 0.934 80 K HN 0.354 nan 8.250 nan 0.000 0.479 81 R N 2.931 123.344 120.500 -0.144 0.000 2.663 81 R HA 0.344 4.684 4.340 -0.000 0.000 0.267 81 R C -1.655 174.466 176.300 -0.298 0.000 1.038 81 R CA -0.718 55.240 56.100 -0.237 0.000 0.886 81 R CB 0.501 30.640 30.300 -0.269 0.000 1.249 81 R HN 0.749 nan 8.270 nan 0.000 0.463 82 I N 1.279 121.684 120.570 -0.274 0.000 2.359 82 I HA 0.688 4.858 4.170 -0.000 0.000 0.294 82 I C -0.523 175.475 176.117 -0.199 0.000 0.987 82 I CA -0.448 60.712 61.300 -0.232 0.000 1.225 82 I CB 1.719 39.676 38.000 -0.072 0.000 1.366 82 I HN 0.821 nan 8.210 nan 0.000 0.466 83 G N 7.782 116.465 108.800 -0.196 0.000 2.452 83 G HA2 0.627 4.587 3.960 -0.000 0.000 0.324 83 G HA3 0.627 4.587 3.960 -0.000 0.000 0.324 83 G C -1.366 173.531 174.900 -0.006 0.000 1.214 83 G CA -0.693 44.294 45.100 -0.189 0.000 0.947 83 G HN 0.588 nan 8.290 nan 0.000 0.478 84 L N 1.554 122.802 121.223 0.042 0.000 2.346 84 L HA 0.716 5.056 4.340 -0.000 0.000 0.274 84 L C -0.092 176.816 176.870 0.064 0.000 1.007 84 L CA -1.087 53.805 54.840 0.086 0.000 0.818 84 L CB 2.322 44.447 42.059 0.110 0.000 1.284 84 L HN 0.326 nan 8.230 nan 0.000 0.424 85 R N 3.688 124.204 120.500 0.027 0.000 2.510 85 R HA 0.424 4.764 4.340 -0.000 0.000 0.287 85 R C -1.729 174.532 176.300 -0.066 0.000 1.084 85 R CA -0.565 55.522 56.100 -0.023 0.000 0.934 85 R CB 1.650 31.985 30.300 0.059 0.000 1.201 85 R HN 0.589 nan 8.270 nan 0.000 0.431 86 L N 6.737 127.889 121.223 -0.118 0.000 2.282 86 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 86 L C -1.763 175.053 176.870 -0.090 0.000 1.075 86 L CA -1.797 52.996 54.840 -0.078 0.000 0.839 86 L CB 1.158 43.170 42.059 -0.079 0.000 1.219 86 L HN 0.268 nan 8.230 nan 0.000 0.434 87 P HA -0.022 nan 4.420 nan 0.000 0.267 87 P C 0.414 177.719 177.300 0.009 0.000 1.200 87 P CA -0.023 63.073 63.100 -0.007 0.000 0.772 87 P CB 1.027 32.734 31.700 0.012 0.000 0.855 88 R N 0.993 121.505 120.500 0.019 0.000 3.749 88 R HA -0.219 4.121 4.340 -0.000 0.000 0.476 88 R C 0.523 176.798 176.300 -0.041 0.000 0.814 88 R CA 1.270 57.392 56.100 0.036 0.000 1.494 88 R CB -2.030 28.330 30.300 0.100 0.000 2.164 88 R HN 0.623 nan 8.270 nan 0.000 0.473 89 A N 0.451 123.194 122.820 -0.128 0.000 2.589 89 A HA 0.272 4.592 4.320 -0.000 0.000 0.283 89 A C -0.060 177.179 177.584 -0.576 0.000 1.187 89 A CA 0.591 52.426 52.037 -0.336 0.000 0.957 89 A CB -0.168 18.692 19.000 -0.232 0.000 1.175 89 A HN 0.722 nan 8.150 nan 0.000 0.532 90 H N -1.139 117.901 119.070 -0.050 0.000 2.394 90 H HA -0.176 4.380 4.556 -0.000 0.000 0.322 90 H C -0.679 174.580 175.328 -0.116 0.000 1.012 90 H CA 0.919 56.940 56.048 -0.045 0.000 1.084 90 H CB -2.683 27.115 29.762 0.060 0.000 1.597 90 H HN 0.408 nan 8.280 nan 0.000 0.375 91 I N 2.451 122.850 120.570 -0.284 0.000 2.497 91 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 91 I C -0.326 175.584 176.117 -0.345 0.000 1.060 91 I CA -0.615 60.578 61.300 -0.179 0.000 1.071 91 I CB 1.330 39.258 38.000 -0.119 0.000 1.216 91 I HN 0.448 nan 8.210 nan 0.000 0.442 92 H N 6.570 125.699 119.070 0.099 0.000 2.609 92 H HA 0.501 5.057 4.556 -0.000 0.000 0.344 92 H C -1.229 174.195 175.328 0.160 0.000 1.040 92 H CA -0.860 55.264 56.048 0.125 0.000 1.216 92 H CB 2.885 32.738 29.762 0.152 0.000 1.529 92 H HN 0.239 nan 8.280 nan 0.000 0.519 93 L N 3.511 124.890 121.223 0.259 0.000 2.341 93 L HA 0.234 4.574 4.340 -0.000 0.000 0.278 93 L C -0.293 176.734 176.870 0.261 0.000 1.005 93 L CA -0.475 54.504 54.840 0.231 0.000 0.818 93 L CB 1.009 43.154 42.059 0.143 0.000 1.259 93 L HN 0.576 nan 8.230 nan 0.000 0.418 94 H N 2.286 121.378 119.070 0.037 0.000 2.595 94 H HA 0.733 5.289 4.556 -0.000 0.000 0.313 94 H C -0.293 174.946 175.328 -0.147 0.000 1.023 94 H CA -0.520 55.485 56.048 -0.072 0.000 1.218 94 H CB 1.447 31.166 29.762 -0.072 0.000 1.403 94 H HN 0.669 nan 8.280 nan 0.000 0.477 95 A N 4.756 127.503 122.820 -0.121 0.000 2.292 95 A HA 0.455 4.775 4.320 -0.000 0.000 0.319 95 A C -0.331 177.120 177.584 -0.222 0.000 1.206 95 A CA -0.563 51.435 52.037 -0.065 0.000 0.835 95 A CB 0.500 19.534 19.000 0.057 0.000 1.164 95 A HN 0.771 nan 8.150 nan 0.000 0.505 96 H N -0.143 118.994 119.070 0.113 0.000 3.164 96 H HA 0.515 5.071 4.556 -0.000 0.000 0.252 96 H C -1.584 173.852 175.328 0.179 0.000 1.619 96 H CA -0.089 56.023 56.048 0.108 0.000 1.642 96 H CB 1.262 31.074 29.762 0.084 0.000 1.612 96 H HN 0.670 nan 8.280 nan 0.000 0.951 97 Y N 0.509 120.905 120.300 0.161 0.000 2.396 97 Y HA 0.214 4.764 4.550 0.000 0.000 0.332 97 Y C -1.124 174.818 175.900 0.070 0.000 1.034 97 Y CA -0.655 57.497 58.100 0.086 0.000 1.057 97 Y CB 1.297 39.781 38.460 0.039 0.000 1.220 97 Y HN 0.401 nan 8.280 nan 0.000 0.440 98 E N 7.378 127.229 120.200 -0.581 0.000 2.183 98 E HA 0.362 4.712 4.350 -0.000 0.000 0.271 98 E C -2.751 173.455 176.600 -0.656 0.000 0.919 98 E CA -2.267 53.868 56.400 -0.442 0.000 0.781 98 E CB 1.853 31.427 29.700 -0.210 0.000 1.140 98 E HN 0.402 nan 8.360 nan 0.000 0.402 99 P HA -0.008 nan 4.420 nan 0.000 0.264 99 P C 0.831 178.038 177.300 -0.155 0.000 1.193 99 P CA 0.764 63.734 63.100 -0.216 0.000 0.763 99 P CB 0.668 32.322 31.700 -0.076 0.000 0.810 100 G N 3.834 112.576 108.800 -0.096 0.000 2.507 100 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.240 100 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.240 100 G C 1.298 176.173 174.900 -0.042 0.000 1.119 100 G CA 0.410 45.486 45.100 -0.039 0.000 0.664 100 G HN 0.472 nan 8.290 nan 0.000 0.516 101 K N 1.090 121.437 120.400 -0.088 0.000 2.005 101 K HA 0.410 4.730 4.320 -0.000 0.000 0.206 101 K C 1.713 178.296 176.600 -0.029 0.000 1.044 101 K CA 1.942 58.197 56.287 -0.053 0.000 0.942 101 K CB -0.714 31.749 32.500 -0.061 0.000 0.727 101 K HN 1.731 nan 8.250 nan 0.000 0.439 102 G N 0.301 109.036 108.800 -0.108 0.000 2.265 102 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.246 102 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.246 102 G C -1.726 173.241 174.900 0.113 0.000 1.299 102 G CA -0.445 44.684 45.100 0.048 0.000 1.117 102 G HN 0.144 nan 8.290 nan 0.000 0.485 103 L N 1.283 122.675 121.223 0.281 0.000 2.315 103 L HA 0.653 4.993 4.340 -0.000 0.000 0.283 103 L C 0.633 177.626 176.870 0.206 0.000 1.089 103 L CA -0.128 54.889 54.840 0.295 0.000 0.833 103 L CB 0.855 43.079 42.059 0.275 0.000 1.170 103 L HN 1.521 nan 8.230 nan 0.000 0.442 104 V N 1.620 121.645 119.914 0.185 0.000 2.876 104 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 104 V C -0.005 176.200 176.094 0.184 0.000 1.085 104 V CA -0.005 62.391 62.300 0.159 0.000 0.945 104 V CB 1.800 33.691 31.823 0.114 0.000 1.017 104 V HN 0.806 nan 8.190 nan 0.000 0.428 105 T N 0.889 115.543 114.554 0.168 0.000 3.355 105 T HA 0.723 5.073 4.350 -0.000 0.000 0.376 105 T C 0.914 175.715 174.700 0.168 0.000 1.683 105 T CA 0.553 62.760 62.100 0.179 0.000 1.269 105 T CB -0.237 68.723 68.868 0.153 0.000 1.158 105 T HN 2.471 nan 8.240 nan 0.000 0.703 106 G N 3.694 112.613 108.800 0.199 0.000 2.833 106 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 106 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 106 G C 0.649 175.596 174.900 0.078 0.000 1.412 106 G CA 0.084 45.256 45.100 0.121 0.000 0.986 106 G HN 0.581 nan 8.290 nan 0.000 0.556 107 K N -0.165 120.272 120.400 0.061 0.000 2.335 107 K HA 0.369 4.689 4.320 -0.000 0.000 0.195 107 K C 0.508 177.140 176.600 0.052 0.000 1.058 107 K CA 0.084 56.396 56.287 0.043 0.000 0.988 107 K CB 0.592 33.110 32.500 0.029 0.000 0.880 107 K HN 0.288 nan 8.250 nan 0.000 0.513 108 I N 3.182 123.792 120.570 0.067 0.000 2.441 108 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 108 I C -2.398 173.775 176.117 0.092 0.000 1.049 108 I CA -2.679 58.664 61.300 0.072 0.000 1.381 108 I CB 0.415 38.459 38.000 0.072 0.000 1.409 108 I HN -0.112 nan 8.210 nan 0.000 0.523 109 P HA 0.132 nan 4.420 nan 0.000 0.275 109 P C -0.747 176.640 177.300 0.144 0.000 1.228 109 P CA -0.422 62.746 63.100 0.113 0.000 0.786 109 P CB 0.604 32.361 31.700 0.094 0.000 0.927 110 L N 3.586 124.926 121.223 0.196 0.000 2.360 110 L HA 0.340 4.680 4.340 -0.000 0.000 0.265 110 L C -0.130 176.932 176.870 0.319 0.000 1.066 110 L CA -0.152 54.845 54.840 0.261 0.000 0.929 110 L CB -0.754 41.484 42.059 0.299 0.000 1.306 110 L HN 0.371 nan 8.230 nan 0.000 0.434 111 T N -0.784 113.886 114.554 0.195 0.000 2.934 111 T HA 0.268 4.618 4.350 -0.000 0.000 0.283 111 T C 1.127 175.717 174.700 -0.184 0.000 1.005 111 T CA -0.572 61.565 62.100 0.061 0.000 1.041 111 T CB 1.421 70.295 68.868 0.010 0.000 1.042 111 T HN 0.533 nan 8.240 nan 0.000 0.505 112 K N 0.433 120.367 120.400 -0.776 0.000 2.144 112 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 112 K C 1.909 178.364 176.600 -0.240 0.000 1.047 112 K CA 1.802 57.427 56.287 -1.103 0.000 0.927 112 K CB -0.059 31.689 32.500 -1.253 0.000 0.716 112 K HN 0.640 nan 8.250 nan 0.000 0.454 113 E N 0.322 120.413 120.200 -0.181 0.000 2.007 113 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 113 E C 2.102 178.758 176.600 0.094 0.000 0.999 113 E CA 1.194 57.564 56.400 -0.049 0.000 0.811 113 E CB -0.396 29.270 29.700 -0.057 0.000 0.762 113 E HN 0.369 nan 8.360 nan 0.000 0.450 114 R N -0.084 120.470 120.500 0.091 0.000 2.091 114 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 114 R C 2.410 178.814 176.300 0.172 0.000 1.136 114 R CA 1.351 57.523 56.100 0.121 0.000 0.959 114 R CB -0.437 29.937 30.300 0.123 0.000 0.856 114 R HN 0.136 nan 8.270 nan 0.000 0.437 115 F N 0.415 120.428 119.950 0.105 0.000 2.046 115 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 115 F C 1.756 177.596 175.800 0.066 0.000 1.123 115 F CA 1.727 59.800 58.000 0.121 0.000 1.199 115 F CB -0.540 38.601 39.000 0.235 0.000 0.972 115 F HN -0.053 nan 8.300 nan 0.000 0.474 116 F N 0.610 120.687 119.950 0.212 0.000 2.192 116 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 116 F C 2.487 178.296 175.800 0.015 0.000 1.079 116 F CA 1.355 59.437 58.000 0.136 0.000 1.303 116 F CB -1.287 37.820 39.000 0.178 0.000 1.024 116 F HN 0.118 nan 8.300 nan 0.000 0.494 117 A N -0.147 122.774 122.820 0.168 0.000 1.845 117 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 117 A C 2.117 179.678 177.584 -0.039 0.000 1.195 117 A CA 1.630 53.709 52.037 0.070 0.000 0.616 117 A CB -1.229 17.805 19.000 0.057 0.000 0.832 117 A HN 0.306 nan 8.150 nan 0.000 0.443 118 L N -0.010 121.142 121.223 -0.118 0.000 2.013 118 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 118 L C 2.722 179.431 176.870 -0.269 0.000 1.073 118 L CA 2.490 57.214 54.840 -0.194 0.000 0.753 118 L CB -1.008 40.897 42.059 -0.256 0.000 0.890 118 L HN 0.402 nan 8.230 nan 0.000 0.432 119 A N -0.976 121.560 122.820 -0.473 0.000 1.892 119 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 119 A C 2.106 179.531 177.584 -0.264 0.000 1.188 119 A CA 2.108 53.821 52.037 -0.540 0.000 0.631 119 A CB -0.973 17.346 19.000 -1.135 0.000 0.822 119 A HN 0.582 nan 8.150 nan 0.000 0.447 120 D N -0.654 119.684 120.400 -0.104 0.000 2.078 120 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 120 D C 2.227 178.504 176.300 -0.038 0.000 0.990 120 D CA 1.128 55.165 54.000 0.061 0.000 0.827 120 D CB -0.326 40.554 40.800 0.134 0.000 0.975 120 D HN 0.269 nan 8.370 nan 0.000 0.451 121 R N 0.844 121.315 120.500 -0.049 0.000 2.134 121 R HA -0.184 4.156 4.340 -0.000 0.000 0.248 121 R C 2.180 178.427 176.300 -0.089 0.000 1.143 121 R CA 1.375 57.440 56.100 -0.059 0.000 0.957 121 R CB -0.940 29.328 30.300 -0.054 0.000 0.867 121 R HN 0.181 nan 8.270 nan 0.000 0.441 122 A N 1.142 123.902 122.820 -0.099 0.000 1.841 122 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 122 A C 2.334 179.758 177.584 -0.267 0.000 1.195 122 A CA 1.307 53.289 52.037 -0.091 0.000 0.611 122 A CB -0.552 18.466 19.000 0.031 0.000 0.835 122 A HN 0.254 nan 8.150 nan 0.000 0.443 123 R N 0.012 120.233 120.500 -0.466 0.000 2.096 123 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 123 R C 2.032 178.063 176.300 -0.447 0.000 1.139 123 R CA 2.061 57.625 56.100 -0.893 0.000 0.952 123 R CB -0.311 29.672 30.300 -0.529 0.000 0.854 123 R HN 0.723 nan 8.270 nan 0.000 0.436 124 E N -0.755 119.307 120.200 -0.231 0.000 2.107 124 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 124 E C 1.736 178.253 176.600 -0.139 0.000 0.982 124 E CA 1.108 57.421 56.400 -0.145 0.000 0.809 124 E CB 0.017 29.667 29.700 -0.083 0.000 0.756 124 E HN 0.451 nan 8.360 nan 0.000 0.459 125 A N 0.286 123.023 122.820 -0.139 0.000 2.095 125 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 125 A C 1.897 179.400 177.584 -0.135 0.000 1.162 125 A CA 0.244 52.209 52.037 -0.120 0.000 0.753 125 A CB 0.175 19.118 19.000 -0.095 0.000 0.840 125 A HN 0.116 nan 8.150 nan 0.000 0.468 126 L N -1.208 119.935 121.223 -0.134 0.000 2.672 126 L HA 0.344 4.684 4.340 -0.000 0.000 0.236 126 L C 1.113 178.010 176.870 0.044 0.000 1.092 126 L CA 0.053 54.861 54.840 -0.053 0.000 0.887 126 L CB 0.339 42.423 42.059 0.041 0.000 1.168 126 L HN 0.320 nan 8.230 nan 0.000 0.502 127 A N -0.735 122.049 122.820 -0.061 0.000 2.440 127 A HA 0.202 4.522 4.320 -0.000 0.000 0.251 127 A C 0.236 177.912 177.584 0.153 0.000 1.089 127 A CA -0.032 52.068 52.037 0.105 0.000 0.779 127 A CB 0.089 19.030 19.000 -0.099 0.000 1.022 127 A HN 0.215 nan 8.150 nan 0.000 0.492 128 F N 1.387 121.354 119.950 0.028 0.000 2.473 128 F HA 0.384 4.911 4.527 -0.000 0.000 0.294 128 F C 1.422 177.231 175.800 0.015 0.000 1.103 128 F CA 1.049 59.060 58.000 0.018 0.000 1.442 128 F CB -0.117 38.901 39.000 0.029 0.000 1.097 128 F HN 0.685 nan 8.300 nan 0.000 0.547 129 A N 0.000 122.951 122.820 0.218 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 19.070 19.000 0.116 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486