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 1nbu_1_G DATA FIRST_RESID 2 DATA SEQUENCE ADRIELRGLT VHGRHGVYDH ERVAGQRFVI DVTVWIDLAE AANSDDLADT DATA SEQUENCE YDYVRLASRA AEIVAGPPRK LIETVGAEIA DHVMDDQRVH AVEVAVHKPQ DATA SEQUENCE APIPQTFDDV AVVIRRSR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.718 177.584 0.223 0.000 1.274 2 A CA 0.000 52.227 52.037 0.317 0.000 0.836 2 A CB 0.000 19.120 19.000 0.200 0.000 0.831 3 D N 2.247 122.744 120.400 0.161 0.000 2.488 3 D HA 0.387 5.034 4.640 0.011 0.000 0.238 3 D C 0.616 176.910 176.300 -0.012 0.000 1.138 3 D CA 0.969 55.005 54.000 0.061 0.000 0.873 3 D CB 0.327 41.153 40.800 0.043 0.000 1.183 3 D HN 0.695 nan 8.370 nan 0.000 0.458 4 R N 0.904 121.328 120.500 -0.126 0.000 2.692 4 R HA 0.589 4.936 4.340 0.011 0.000 0.269 4 R C -1.229 174.934 176.300 -0.229 0.000 1.030 4 R CA -0.869 55.047 56.100 -0.306 0.000 0.882 4 R CB 0.838 30.722 30.300 -0.694 0.000 1.250 4 R HN 0.243 nan 8.270 nan 0.000 0.465 5 I N 1.281 121.698 120.570 -0.255 0.000 2.377 5 I HA 0.319 4.496 4.170 0.011 0.000 0.293 5 I C -0.350 175.640 176.117 -0.212 0.000 0.987 5 I CA -0.691 60.511 61.300 -0.163 0.000 1.185 5 I CB 1.959 39.907 38.000 -0.086 0.000 1.341 5 I HN 0.527 nan 8.210 nan 0.000 0.455 6 E N 6.080 126.188 120.200 -0.155 0.000 2.191 6 E HA 0.450 4.807 4.350 0.011 0.000 0.263 6 E C -1.357 175.181 176.600 -0.103 0.000 0.881 6 E CA -0.862 55.445 56.400 -0.156 0.000 0.757 6 E CB 2.987 32.596 29.700 -0.151 0.000 1.147 6 E HN 0.263 nan 8.360 nan 0.000 0.414 7 L N 3.455 124.630 121.223 -0.080 0.000 2.322 7 L HA 0.485 4.832 4.340 0.011 0.000 0.281 7 L C -1.156 175.693 176.870 -0.035 0.000 1.014 7 L CA -0.379 54.430 54.840 -0.052 0.000 0.815 7 L CB 0.799 42.851 42.059 -0.011 0.000 1.247 7 L HN 0.391 nan 8.230 nan 0.000 0.421 8 R N 3.797 124.274 120.500 -0.038 0.000 2.628 8 R HA 0.620 4.967 4.340 0.011 0.000 0.288 8 R C 0.313 176.596 176.300 -0.027 0.000 0.980 8 R CA -0.282 55.803 56.100 -0.024 0.000 0.891 8 R CB 1.643 31.921 30.300 -0.037 0.000 1.188 8 R HN 0.874 nan 8.270 nan 0.000 0.450 9 G N 1.321 110.106 108.800 -0.025 0.000 2.147 9 G HA2 -0.272 3.694 3.960 0.011 0.000 0.244 9 G HA3 -0.272 3.694 3.960 0.011 0.000 0.244 9 G C -0.172 174.724 174.900 -0.006 0.000 1.005 9 G CA 0.168 45.244 45.100 -0.041 0.000 0.713 9 G HN 0.431 nan 8.290 nan 0.000 0.515 10 L N 2.212 123.448 121.223 0.022 0.000 2.530 10 L HA 0.556 4.903 4.340 0.011 0.000 0.273 10 L C 0.439 177.347 176.870 0.064 0.000 1.141 10 L CA 0.564 55.428 54.840 0.040 0.000 0.905 10 L CB 0.370 42.460 42.059 0.052 0.000 1.202 10 L HN 0.142 nan 8.230 nan 0.000 0.473 11 T N 5.037 119.626 114.554 0.059 0.000 2.758 11 T HA 0.660 5.017 4.350 0.011 0.000 0.285 11 T C -0.655 174.109 174.700 0.106 0.000 0.981 11 T CA -0.436 61.711 62.100 0.079 0.000 0.965 11 T CB 1.207 70.103 68.868 0.047 0.000 0.927 11 T HN 0.360 nan 8.240 nan 0.000 0.448 12 V N 3.582 123.592 119.914 0.160 0.000 2.668 12 V HA 0.289 4.416 4.120 0.011 0.000 0.304 12 V C -0.268 175.986 176.094 0.267 0.000 1.071 12 V CA -1.072 61.337 62.300 0.182 0.000 0.894 12 V CB 1.851 33.766 31.823 0.154 0.000 1.008 12 V HN 0.887 nan 8.190 nan 0.000 0.425 13 H N 2.758 121.917 119.070 0.149 0.000 2.764 13 H HA 0.627 5.189 4.556 0.010 0.000 0.341 13 H C 0.050 175.492 175.328 0.191 0.000 1.072 13 H CA 0.946 57.096 56.048 0.171 0.000 1.444 13 H CB 1.597 31.412 29.762 0.088 0.000 1.458 13 H HN 0.880 nan 8.280 nan 0.000 0.572 14 G N 3.202 111.870 108.800 -0.221 0.000 2.721 14 G HA2 0.336 4.303 3.960 0.011 0.000 0.296 14 G HA3 0.336 4.303 3.960 0.011 0.000 0.296 14 G C -0.455 174.258 174.900 -0.312 0.000 1.383 14 G CA -0.742 44.201 45.100 -0.262 0.000 0.788 14 G HN 0.615 nan 8.290 nan 0.000 0.500 15 R N -0.595 119.599 120.500 -0.511 0.000 2.629 15 R HA 0.208 4.555 4.340 0.011 0.000 0.408 15 R C -0.404 175.726 176.300 -0.283 0.000 1.057 15 R CA -0.355 55.577 56.100 -0.280 0.000 1.119 15 R CB 0.284 30.463 30.300 -0.201 0.000 1.403 15 R HN 0.656 nan 8.270 nan 0.000 0.576 16 H N -0.140 118.909 119.070 -0.035 0.000 2.771 16 H HA 0.475 5.037 4.556 0.010 0.000 0.364 16 H C 0.927 176.307 175.328 0.088 0.000 1.133 16 H CA 0.952 56.965 56.048 -0.058 0.000 1.423 16 H CB 0.906 30.498 29.762 -0.283 0.000 1.425 16 H HN 0.315 nan 8.280 nan 0.000 0.606 17 G N -0.453 108.417 108.800 0.116 0.000 2.352 17 G HA2 0.055 4.022 3.960 0.011 0.000 0.305 17 G HA3 0.055 4.022 3.960 0.011 0.000 0.305 17 G C 0.053 174.887 174.900 -0.109 0.000 1.537 17 G CA -0.340 44.773 45.100 0.022 0.000 0.959 17 G HN 0.482 nan 8.290 nan 0.000 0.668 18 V N -0.037 119.724 119.914 -0.255 0.000 2.323 18 V HA 0.114 4.241 4.120 0.011 0.000 0.244 18 V C 0.838 176.637 176.094 -0.491 0.000 1.041 18 V CA 1.419 63.431 62.300 -0.481 0.000 1.025 18 V CB -0.713 30.623 31.823 -0.811 0.000 0.656 18 V HN 0.546 nan 8.190 nan 0.000 0.451 19 Y N -0.298 119.935 120.300 -0.111 0.000 2.387 19 Y HA 0.332 4.889 4.550 0.011 0.000 0.336 19 Y C 1.256 177.013 175.900 -0.238 0.000 1.067 19 Y CA -0.895 57.118 58.100 -0.145 0.000 1.114 19 Y CB 0.669 39.049 38.460 -0.133 0.000 1.208 19 Y HN -0.084 nan 8.280 nan 0.000 0.458 20 D N 0.776 121.214 120.400 0.062 0.000 2.133 20 D HA -0.234 4.412 4.640 0.011 0.000 0.195 20 D C 1.981 178.313 176.300 0.054 0.000 0.997 20 D CA 1.944 55.980 54.000 0.060 0.000 0.840 20 D CB -0.136 40.722 40.800 0.097 0.000 0.947 20 D HN 0.846 nan 8.370 nan 0.000 0.452 21 H N 0.207 119.343 119.070 0.110 0.000 2.491 21 H HA 0.065 4.628 4.556 0.011 0.000 0.290 21 H C 1.291 176.669 175.328 0.083 0.000 1.050 21 H CA 0.794 56.890 56.048 0.081 0.000 1.309 21 H CB -0.211 29.592 29.762 0.068 0.000 1.392 21 H HN 0.208 nan 8.280 nan 0.000 0.554 22 E N 0.689 120.740 120.200 -0.249 0.000 2.427 22 E HA 0.000 4.357 4.350 0.011 0.000 0.196 22 E C 1.749 178.352 176.600 0.004 0.000 1.028 22 E CA -0.022 56.325 56.400 -0.088 0.000 0.864 22 E CB 0.282 29.900 29.700 -0.137 0.000 0.813 22 E HN 0.513 nan 8.360 nan 0.000 0.514 23 R N -0.283 120.219 120.500 0.003 0.000 2.308 23 R HA 0.075 4.422 4.340 0.011 0.000 0.202 23 R C 2.050 178.370 176.300 0.034 0.000 0.898 23 R CA 0.182 56.286 56.100 0.006 0.000 1.046 23 R CB 0.297 30.591 30.300 -0.009 0.000 1.026 23 R HN 0.039 nan 8.270 nan 0.000 0.512 24 V N 1.124 121.074 119.914 0.060 0.000 2.295 24 V HA -0.204 3.923 4.120 0.011 0.000 0.246 24 V C 2.157 178.297 176.094 0.075 0.000 1.049 24 V CA 2.419 64.758 62.300 0.065 0.000 1.024 24 V CB -0.382 31.486 31.823 0.076 0.000 0.648 24 V HN 0.377 nan 8.190 nan 0.000 0.447 25 A N -2.080 120.797 122.820 0.095 0.000 2.287 25 A HA 0.584 4.911 4.320 0.011 0.000 0.214 25 A C 1.305 179.007 177.584 0.196 0.000 1.228 25 A CA 0.957 53.073 52.037 0.132 0.000 0.939 25 A CB 0.196 19.266 19.000 0.117 0.000 0.992 25 A HN 1.176 nan 8.150 nan 0.000 0.502 26 G N -0.088 108.771 108.800 0.098 0.000 2.750 26 G HA2 0.047 4.013 3.960 0.011 0.000 0.228 26 G HA3 0.047 4.013 3.960 0.011 0.000 0.228 26 G C -0.346 174.562 174.900 0.012 0.000 1.367 26 G CA 0.284 45.375 45.100 -0.014 0.000 0.871 26 G HN 1.605 nan 8.290 nan 0.000 0.560 27 Q N -2.076 117.625 119.800 -0.164 0.000 2.841 27 Q HA 0.605 4.952 4.340 0.011 0.000 0.309 27 Q C -0.389 175.490 176.000 -0.202 0.000 0.868 27 Q CA -0.880 54.854 55.803 -0.115 0.000 0.760 27 Q CB 1.062 29.685 28.738 -0.191 0.000 1.454 27 Q HN 0.991 nan 8.270 nan 0.000 0.449 28 R N 0.790 121.183 120.500 -0.179 0.000 2.298 28 R HA 0.472 4.819 4.340 0.011 0.000 0.310 28 R C -1.500 174.600 176.300 -0.333 0.000 1.068 28 R CA -0.059 55.978 56.100 -0.105 0.000 0.957 28 R CB 0.399 30.680 30.300 -0.033 0.000 1.003 28 R HN 0.459 nan 8.270 nan 0.000 0.454 29 F N 3.284 123.275 119.950 0.068 0.000 2.480 29 F HA 0.427 4.960 4.527 0.009 0.000 0.329 29 F C -0.288 175.562 175.800 0.083 0.000 1.091 29 F CA -0.821 57.232 58.000 0.088 0.000 0.972 29 F CB 2.181 41.244 39.000 0.104 0.000 1.150 29 F HN 0.098 nan 8.300 nan 0.000 0.467 30 V N 4.709 124.779 119.914 0.260 0.000 2.487 30 V HA 0.461 4.588 4.120 0.011 0.000 0.298 30 V C -0.731 175.525 176.094 0.270 0.000 1.028 30 V CA -0.607 61.796 62.300 0.172 0.000 0.860 30 V CB 1.618 33.453 31.823 0.020 0.000 0.991 30 V HN 0.421 nan 8.190 nan 0.000 0.427 31 I N 4.090 124.776 120.570 0.194 0.000 2.474 31 I HA 0.587 4.764 4.170 0.011 0.000 0.294 31 I C -0.332 175.876 176.117 0.153 0.000 1.005 31 I CA -0.610 60.804 61.300 0.189 0.000 1.113 31 I CB 1.922 39.991 38.000 0.114 0.000 1.289 31 I HN 0.536 nan 8.210 nan 0.000 0.436 32 D N 5.281 125.782 120.400 0.169 0.000 2.350 32 D HA 0.645 5.291 4.640 0.011 0.000 0.245 32 D C -0.856 175.476 176.300 0.052 0.000 1.036 32 D CA -0.212 53.851 54.000 0.104 0.000 0.848 32 D CB 2.596 43.483 40.800 0.145 0.000 1.307 32 D HN 0.072 nan 8.370 nan 0.000 0.469 33 V N 1.066 120.985 119.914 0.008 0.000 2.709 33 V HA 0.538 4.665 4.120 0.011 0.000 0.308 33 V C -0.204 175.828 176.094 -0.105 0.000 1.062 33 V CA -0.598 61.685 62.300 -0.027 0.000 0.901 33 V CB 2.266 34.078 31.823 -0.018 0.000 1.003 33 V HN 0.543 nan 8.190 nan 0.000 0.425 34 T N 3.411 117.870 114.554 -0.159 0.000 2.840 34 T HA 0.571 4.928 4.350 0.011 0.000 0.287 34 T C -0.600 173.851 174.700 -0.414 0.000 0.991 34 T CA -0.437 61.436 62.100 -0.378 0.000 0.964 34 T CB 1.618 70.153 68.868 -0.556 0.000 0.954 34 T HN 0.372 nan 8.240 nan 0.000 0.438 35 V N 3.842 123.479 119.914 -0.461 0.000 2.334 35 V HA 0.356 4.483 4.120 0.011 0.000 0.281 35 V C -0.461 175.431 176.094 -0.337 0.000 1.016 35 V CA -1.051 61.049 62.300 -0.334 0.000 0.832 35 V CB 0.974 32.548 31.823 -0.415 0.000 0.999 35 V HN 0.812 nan 8.190 nan 0.000 0.439 36 W N 6.458 127.697 121.300 -0.103 0.000 2.358 36 W HA 0.679 5.350 4.660 0.017 0.000 0.307 36 W C -0.227 176.150 176.519 -0.236 0.000 1.203 36 W CA -0.319 56.973 57.345 -0.089 0.000 1.279 36 W CB 1.512 30.984 29.460 0.020 0.000 1.264 36 W HN 0.491 nan 8.180 nan 0.000 0.474 37 I N 2.909 123.397 120.570 -0.137 0.000 2.841 37 I HA 0.166 4.342 4.170 0.011 0.000 0.298 37 I C -0.850 175.124 176.117 -0.239 0.000 1.304 37 I CA -0.651 60.457 61.300 -0.320 0.000 1.019 37 I CB 2.162 40.074 38.000 -0.147 0.000 1.282 37 I HN 0.069 nan 8.210 nan 0.000 0.432 38 D N 6.017 126.272 120.400 -0.242 0.000 2.390 38 D HA 0.240 4.887 4.640 0.011 0.000 0.249 38 D C 0.191 176.482 176.300 -0.015 0.000 1.144 38 D CA 0.299 54.273 54.000 -0.043 0.000 0.880 38 D CB 1.108 41.933 40.800 0.043 0.000 1.182 38 D HN 0.549 nan 8.370 nan 0.000 0.451 39 L N 3.151 124.377 121.223 0.006 0.000 2.728 39 L HA 0.270 4.617 4.340 0.011 0.000 0.238 39 L C 2.025 178.905 176.870 0.017 0.000 1.143 39 L CA -0.147 54.699 54.840 0.009 0.000 0.937 39 L CB 0.138 42.201 42.059 0.007 0.000 1.225 39 L HN 0.457 nan 8.230 nan 0.000 0.507 40 A N 0.663 123.497 122.820 0.024 0.000 1.898 40 A HA -0.232 4.095 4.320 0.011 0.000 0.216 40 A C 2.191 179.786 177.584 0.019 0.000 1.181 40 A CA 1.853 53.904 52.037 0.024 0.000 0.620 40 A CB -0.217 18.800 19.000 0.029 0.000 0.819 40 A HN 0.465 nan 8.150 nan 0.000 0.442 41 E N 0.012 120.223 120.200 0.019 0.000 2.058 41 E HA -0.148 4.209 4.350 0.011 0.000 0.194 41 E C 2.070 178.676 176.600 0.010 0.000 0.997 41 E CA 1.419 57.828 56.400 0.015 0.000 0.801 41 E CB -0.323 29.386 29.700 0.015 0.000 0.746 41 E HN 0.510 nan 8.360 nan 0.000 0.450 42 A N 0.851 123.677 122.820 0.010 0.000 1.933 42 A HA -0.054 4.273 4.320 0.011 0.000 0.218 42 A C 2.380 179.969 177.584 0.008 0.000 1.175 42 A CA 1.701 53.742 52.037 0.007 0.000 0.628 42 A CB -0.774 18.231 19.000 0.008 0.000 0.814 42 A HN 0.431 nan 8.150 nan 0.000 0.444 43 A N -0.046 122.781 122.820 0.012 0.000 2.015 43 A HA -0.179 4.148 4.320 0.011 0.000 0.219 43 A C 1.881 179.471 177.584 0.010 0.000 1.163 43 A CA 1.603 53.648 52.037 0.012 0.000 0.646 43 A CB -0.726 18.282 19.000 0.014 0.000 0.806 43 A HN 0.722 nan 8.150 nan 0.000 0.448 44 N N -0.313 118.393 118.700 0.010 0.000 2.216 44 N HA -0.121 4.626 4.740 0.011 0.000 0.183 44 N C 1.931 177.445 175.510 0.006 0.000 1.017 44 N CA 1.370 54.425 53.050 0.009 0.000 0.861 44 N CB -0.003 38.490 38.487 0.010 0.000 0.986 44 N HN 0.637 nan 8.380 nan 0.000 0.428 45 S N -0.694 115.009 115.700 0.004 0.000 2.475 45 S HA 0.031 4.508 4.470 0.011 0.000 0.224 45 S C 0.617 175.217 174.600 -0.001 0.000 1.042 45 S CA 0.301 58.502 58.200 0.001 0.000 0.935 45 S CB 0.501 63.700 63.200 -0.001 0.000 0.801 45 S HN 0.175 nan 8.310 nan 0.000 0.509 46 D N 1.118 121.519 120.400 0.000 0.000 2.981 46 D HA -0.137 4.510 4.640 0.011 0.000 0.223 46 D C -1.077 175.219 176.300 -0.007 0.000 1.151 46 D CA 0.949 54.949 54.000 -0.001 0.000 0.827 46 D CB -1.551 39.249 40.800 0.001 0.000 1.101 46 D HN 0.526 nan 8.370 nan 0.000 0.426 47 D N 0.189 120.583 120.400 -0.010 0.000 2.381 47 D HA 0.173 4.819 4.640 0.011 0.000 0.235 47 D C 1.364 177.649 176.300 -0.026 0.000 1.068 47 D CA -0.663 53.326 54.000 -0.018 0.000 0.832 47 D CB 1.077 41.868 40.800 -0.015 0.000 1.101 47 D HN 0.098 nan 8.370 nan 0.000 0.515 48 L N 4.984 126.183 121.223 -0.039 0.000 2.129 48 L HA -0.157 4.190 4.340 0.011 0.000 0.212 48 L C 1.970 178.805 176.870 -0.058 0.000 1.087 48 L CA 2.303 57.107 54.840 -0.059 0.000 0.757 48 L CB -0.481 41.529 42.059 -0.082 0.000 0.896 48 L HN 0.531 nan 8.230 nan 0.000 0.434 49 A N -1.339 121.452 122.820 -0.048 0.000 2.070 49 A HA -0.174 4.153 4.320 0.011 0.000 0.220 49 A C 1.693 179.254 177.584 -0.037 0.000 1.159 49 A CA 1.694 53.702 52.037 -0.048 0.000 0.656 49 A CB -0.588 18.390 19.000 -0.037 0.000 0.800 49 A HN 0.536 nan 8.150 nan 0.000 0.453 50 D N -1.053 119.332 120.400 -0.024 0.000 2.328 50 D HA 0.125 4.771 4.640 0.011 0.000 0.221 50 D C 0.597 176.896 176.300 -0.001 0.000 1.072 50 D CA 0.614 54.608 54.000 -0.010 0.000 0.850 50 D CB 0.336 41.134 40.800 -0.004 0.000 0.922 50 D HN 0.367 nan 8.370 nan 0.000 0.516 51 T N -1.431 113.119 114.554 -0.006 0.000 2.693 51 T HA 0.294 4.650 4.350 0.011 0.000 0.278 51 T C -1.622 173.100 174.700 0.037 0.000 0.994 51 T CA -0.641 61.474 62.100 0.025 0.000 1.033 51 T CB 0.949 69.833 68.868 0.027 0.000 1.342 51 T HN -0.156 nan 8.240 nan 0.000 0.538 52 Y N 2.223 122.500 120.300 -0.038 0.000 2.404 52 Y HA 0.387 4.941 4.550 0.008 0.000 0.344 52 Y C 0.045 175.922 175.900 -0.038 0.000 0.970 52 Y CA -1.010 57.070 58.100 -0.035 0.000 1.180 52 Y CB 0.584 39.027 38.460 -0.029 0.000 1.138 52 Y HN 0.557 nan 8.280 nan 0.000 0.510 53 D N 4.984 125.286 120.400 -0.163 0.000 2.363 53 D HA -0.106 4.541 4.640 0.011 0.000 0.263 53 D C 0.745 177.041 176.300 -0.008 0.000 1.258 53 D CA 0.114 54.024 54.000 -0.150 0.000 0.907 53 D CB 0.322 40.996 40.800 -0.211 0.000 1.107 53 D HN 0.616 nan 8.370 nan 0.000 0.495 54 Y N 2.768 123.129 120.300 0.102 0.000 2.315 54 Y HA -0.146 4.405 4.550 0.001 0.000 0.288 54 Y C 1.768 177.716 175.900 0.079 0.000 1.154 54 Y CA 0.570 58.736 58.100 0.110 0.000 1.229 54 Y CB -1.093 37.405 38.460 0.063 0.000 0.980 54 Y HN 0.205 nan 8.280 nan 0.000 0.540 55 V N 1.461 121.398 119.914 0.039 0.000 2.287 55 V HA -0.311 3.816 4.120 0.011 0.000 0.248 55 V C 2.537 178.677 176.094 0.077 0.000 1.053 55 V CA 2.418 64.772 62.300 0.091 0.000 1.027 55 V CB -0.666 31.126 31.823 -0.051 0.000 0.646 55 V HN 0.390 nan 8.190 nan 0.000 0.447 56 R N -0.483 120.035 120.500 0.030 0.000 2.092 56 R HA -0.032 4.314 4.340 0.011 0.000 0.231 56 R C 2.357 178.738 176.300 0.136 0.000 1.119 56 R CA 1.120 57.246 56.100 0.044 0.000 0.970 56 R CB -0.468 29.824 30.300 -0.013 0.000 0.864 56 R HN 0.384 nan 8.270 nan 0.000 0.440 57 L N 0.657 122.015 121.223 0.224 0.000 1.990 57 L HA -0.244 4.103 4.340 0.011 0.000 0.213 57 L C 2.376 179.361 176.870 0.192 0.000 1.072 57 L CA 1.898 56.931 54.840 0.321 0.000 0.755 57 L CB -0.508 41.787 42.059 0.394 0.000 0.889 57 L HN 0.299 nan 8.230 nan 0.000 0.432 58 A N -0.484 122.434 122.820 0.164 0.000 1.898 58 A HA -0.212 4.115 4.320 0.011 0.000 0.216 58 A C 2.447 180.076 177.584 0.076 0.000 1.181 58 A CA 1.950 54.054 52.037 0.112 0.000 0.620 58 A CB -0.727 18.341 19.000 0.113 0.000 0.819 58 A HN 0.656 nan 8.150 nan 0.000 0.442 59 S N -0.654 115.087 115.700 0.068 0.000 2.368 59 S HA -0.138 4.339 4.470 0.011 0.000 0.224 59 S C 2.086 176.687 174.600 0.002 0.000 1.029 59 S CA 1.012 59.232 58.200 0.034 0.000 0.988 59 S CB -0.428 62.788 63.200 0.026 0.000 0.838 59 S HN 0.445 nan 8.310 nan 0.000 0.462 60 R N 1.807 122.296 120.500 -0.019 0.000 2.081 60 R HA 0.155 4.501 4.340 0.011 0.000 0.235 60 R C 2.742 178.975 176.300 -0.111 0.000 1.131 60 R CA 1.492 57.512 56.100 -0.133 0.000 0.960 60 R CB -1.543 28.541 30.300 -0.361 0.000 0.856 60 R HN 0.599 nan 8.270 nan 0.000 0.436 61 A N 0.873 123.678 122.820 -0.026 0.000 1.933 61 A HA -0.096 4.231 4.320 0.011 0.000 0.218 61 A C 2.357 179.942 177.584 0.001 0.000 1.175 61 A CA 1.859 53.894 52.037 -0.002 0.000 0.628 61 A CB -0.551 18.478 19.000 0.047 0.000 0.814 61 A HN 0.363 nan 8.150 nan 0.000 0.444 62 A N -0.315 122.516 122.820 0.018 0.000 1.933 62 A HA -0.180 4.147 4.320 0.011 0.000 0.218 62 A C 1.932 179.526 177.584 0.017 0.000 1.175 62 A CA 1.607 53.662 52.037 0.030 0.000 0.628 62 A CB -0.522 18.501 19.000 0.039 0.000 0.814 62 A HN 0.629 nan 8.150 nan 0.000 0.444 63 E N -0.364 119.832 120.200 -0.006 0.000 2.058 63 E HA -0.198 4.159 4.350 0.011 0.000 0.194 63 E C 1.922 178.511 176.600 -0.018 0.000 0.997 63 E CA 1.445 57.835 56.400 -0.016 0.000 0.801 63 E CB -0.317 29.357 29.700 -0.042 0.000 0.746 63 E HN 0.726 nan 8.360 nan 0.000 0.450 64 I N 0.593 121.140 120.570 -0.038 0.000 2.226 64 I HA -0.242 3.935 4.170 0.011 0.000 0.245 64 I C 2.381 178.491 176.117 -0.012 0.000 1.100 64 I CA 0.762 62.039 61.300 -0.039 0.000 1.374 64 I CB -0.178 37.783 38.000 -0.064 0.000 1.057 64 I HN -0.025 nan 8.210 nan 0.000 0.413 65 V N 0.955 120.865 119.914 -0.007 0.000 2.427 65 V HA -0.219 3.908 4.120 0.011 0.000 0.248 65 V C 2.475 178.623 176.094 0.091 0.000 1.051 65 V CA 1.856 64.172 62.300 0.026 0.000 1.048 65 V CB -0.882 30.955 31.823 0.025 0.000 0.666 65 V HN 0.500 nan 8.190 nan 0.000 0.456 66 A N -0.041 122.805 122.820 0.045 0.000 2.208 66 A HA 0.358 4.685 4.320 0.011 0.000 0.209 66 A C 1.518 179.101 177.584 -0.003 0.000 1.161 66 A CA 0.849 52.903 52.037 0.028 0.000 0.782 66 A CB -0.584 18.444 19.000 0.047 0.000 0.816 66 A HN 0.515 nan 8.150 nan 0.000 0.477 67 G N -0.133 108.672 108.800 0.008 0.000 2.508 67 G HA2 0.448 4.415 3.960 0.011 0.000 0.278 67 G HA3 0.448 4.415 3.960 0.011 0.000 0.278 67 G C -2.576 172.315 174.900 -0.015 0.000 1.389 67 G CA -1.277 43.824 45.100 0.001 0.000 1.050 67 G HN 0.156 nan 8.290 nan 0.000 0.522 68 P HA 0.150 nan 4.420 nan 0.000 0.262 68 P C -2.182 175.115 177.300 -0.006 0.000 1.182 68 P CA -0.506 62.583 63.100 -0.018 0.000 0.761 68 P CB 0.193 31.889 31.700 -0.006 0.000 0.795 69 P HA 0.093 nan 4.420 nan 0.000 0.268 69 P C -0.339 177.019 177.300 0.097 0.000 1.204 69 P CA 0.139 63.206 63.100 -0.054 0.000 0.768 69 P CB 0.669 32.295 31.700 -0.124 0.000 0.842 70 R N 2.460 123.126 120.500 0.277 0.000 2.674 70 R HA 0.360 4.706 4.340 0.011 0.000 0.266 70 R C 1.221 177.549 176.300 0.046 0.000 1.016 70 R CA -0.924 55.221 56.100 0.075 0.000 1.062 70 R CB 0.356 30.636 30.300 -0.033 0.000 1.142 70 R HN 0.386 nan 8.270 nan 0.000 0.517 71 K N 0.269 120.659 120.400 -0.017 0.000 2.062 71 K HA 0.130 4.457 4.320 0.011 0.000 0.205 71 K C 0.421 176.990 176.600 -0.051 0.000 1.051 71 K CA 1.001 57.258 56.287 -0.050 0.000 0.941 71 K CB 0.087 32.536 32.500 -0.084 0.000 0.719 71 K HN 0.264 nan 8.250 nan 0.000 0.440 72 L N 1.223 122.411 121.223 -0.059 0.000 2.331 72 L HA 0.302 4.648 4.340 0.011 0.000 0.275 72 L C 1.306 178.119 176.870 -0.095 0.000 1.022 72 L CA -0.540 54.263 54.840 -0.062 0.000 0.812 72 L CB 1.493 43.515 42.059 -0.062 0.000 1.257 72 L HN 0.091 nan 8.230 nan 0.000 0.435 73 I N -2.162 118.369 120.570 -0.065 0.000 2.676 73 I HA -0.114 4.062 4.170 0.011 0.000 0.259 73 I C 1.585 177.638 176.117 -0.107 0.000 1.194 73 I CA 0.849 62.084 61.300 -0.108 0.000 1.473 73 I CB -0.226 37.780 38.000 0.010 0.000 1.096 73 I HN 0.659 nan 8.210 nan 0.000 0.443 74 E N 1.832 121.988 120.200 -0.073 0.000 2.097 74 E HA -0.182 4.174 4.350 0.011 0.000 0.196 74 E C 2.186 178.740 176.600 -0.077 0.000 1.000 74 E CA 2.448 58.810 56.400 -0.063 0.000 0.804 74 E CB -0.543 29.128 29.700 -0.047 0.000 0.740 74 E HN 0.541 nan 8.360 nan 0.000 0.454 75 T N -0.196 114.301 114.554 -0.095 0.000 2.904 75 T HA -0.062 4.295 4.350 0.011 0.000 0.267 75 T C 1.976 176.600 174.700 -0.127 0.000 1.059 75 T CA 0.950 62.993 62.100 -0.094 0.000 1.137 75 T CB -0.150 68.666 68.868 -0.088 0.000 0.879 75 T HN -0.027 nan 8.240 nan 0.000 0.467 76 V N 1.643 121.432 119.914 -0.208 0.000 2.307 76 V HA -0.058 4.069 4.120 0.011 0.000 0.245 76 V C 2.908 178.912 176.094 -0.151 0.000 1.045 76 V CA 1.968 64.110 62.300 -0.262 0.000 1.024 76 V CB -1.364 30.161 31.823 -0.496 0.000 0.651 76 V HN 0.569 nan 8.190 nan 0.000 0.449 77 G N -0.445 108.285 108.800 -0.116 0.000 2.408 77 G HA2 -0.142 3.825 3.960 0.011 0.000 0.217 77 G HA3 -0.142 3.825 3.960 0.011 0.000 0.217 77 G C 1.712 176.591 174.900 -0.034 0.000 1.150 77 G CA 0.954 46.017 45.100 -0.062 0.000 0.776 77 G HN 0.603 nan 8.290 nan 0.000 0.542 78 A N 0.502 123.298 122.820 -0.039 0.000 1.968 78 A HA 0.062 4.389 4.320 0.011 0.000 0.217 78 A C 2.098 179.679 177.584 -0.005 0.000 1.169 78 A CA 1.845 53.871 52.037 -0.017 0.000 0.638 78 A CB -0.316 18.671 19.000 -0.022 0.000 0.812 78 A HN 0.469 nan 8.150 nan 0.000 0.446 79 E N 0.026 120.212 120.200 -0.022 0.000 2.072 79 E HA -0.136 4.221 4.350 0.011 0.000 0.191 79 E C 1.824 178.446 176.600 0.037 0.000 0.985 79 E CA 1.113 57.513 56.400 -0.000 0.000 0.801 79 E CB -0.202 29.482 29.700 -0.026 0.000 0.750 79 E HN 0.671 nan 8.360 nan 0.000 0.452 80 I N 0.965 121.547 120.570 0.020 0.000 2.226 80 I HA -0.251 3.925 4.170 0.011 0.000 0.245 80 I C 2.578 178.758 176.117 0.105 0.000 1.100 80 I CA 1.032 62.371 61.300 0.066 0.000 1.374 80 I CB -0.382 37.636 38.000 0.030 0.000 1.057 80 I HN 0.168 nan 8.210 nan 0.000 0.413 81 A N 0.480 123.336 122.820 0.059 0.000 1.930 81 A HA -0.197 4.129 4.320 0.011 0.000 0.217 81 A C 1.912 179.532 177.584 0.060 0.000 1.175 81 A CA 1.805 53.875 52.037 0.054 0.000 0.627 81 A CB -0.471 18.551 19.000 0.036 0.000 0.815 81 A HN 0.317 nan 8.150 nan 0.000 0.443 82 D N -1.403 119.035 120.400 0.064 0.000 2.178 82 D HA -0.108 4.539 4.640 0.011 0.000 0.202 82 D C 1.667 178.018 176.300 0.085 0.000 0.974 82 D CA 1.577 55.612 54.000 0.059 0.000 0.841 82 D CB -0.448 40.380 40.800 0.048 0.000 0.953 82 D HN 0.759 nan 8.370 nan 0.000 0.478 83 H N 0.585 119.678 119.070 0.039 0.000 2.321 83 H HA -0.062 4.500 4.556 0.010 0.000 0.300 83 H C 1.843 177.232 175.328 0.102 0.000 1.087 83 H CA 1.593 57.677 56.048 0.060 0.000 1.319 83 H CB -0.270 29.527 29.762 0.058 0.000 1.379 83 H HN -0.094 nan 8.280 nan 0.000 0.501 84 V N 0.625 120.511 119.914 -0.046 0.000 2.407 84 V HA -0.241 3.885 4.120 0.011 0.000 0.248 84 V C 2.318 178.386 176.094 -0.044 0.000 1.055 84 V CA 1.753 64.003 62.300 -0.083 0.000 1.049 84 V CB -0.493 31.286 31.823 -0.073 0.000 0.662 84 V HN 0.498 nan 8.190 nan 0.000 0.455 85 M N -0.289 119.302 119.600 -0.014 0.000 2.632 85 M HA -0.070 4.417 4.480 0.011 0.000 0.256 85 M C 1.511 177.814 176.300 0.005 0.000 1.080 85 M CA 0.929 56.234 55.300 0.009 0.000 1.084 85 M CB -1.168 31.445 32.600 0.022 0.000 1.439 85 M HN 0.359 nan 8.290 nan 0.000 0.509 86 D N 0.575 120.959 120.400 -0.027 0.000 2.310 86 D HA -0.079 4.568 4.640 0.011 0.000 0.212 86 D C 0.490 176.784 176.300 -0.010 0.000 0.965 86 D CA 0.718 54.705 54.000 -0.021 0.000 0.879 86 D CB -0.058 40.723 40.800 -0.032 0.000 0.921 86 D HN 0.292 nan 8.370 nan 0.000 0.510 87 D N 1.091 121.502 120.400 0.018 0.000 2.336 87 D HA -0.020 4.627 4.640 0.011 0.000 0.249 87 D C 1.089 177.424 176.300 0.058 0.000 1.213 87 D CA -0.177 53.856 54.000 0.055 0.000 0.870 87 D CB 0.989 41.889 40.800 0.167 0.000 1.076 87 D HN -0.215 nan 8.370 nan 0.000 0.483 88 Q N 3.191 123.015 119.800 0.040 0.000 2.443 88 Q HA -0.101 4.246 4.340 0.011 0.000 0.213 88 Q C 1.438 177.474 176.000 0.060 0.000 0.982 88 Q CA 0.824 56.653 55.803 0.044 0.000 0.894 88 Q CB 0.087 28.845 28.738 0.033 0.000 0.947 88 Q HN 0.571 nan 8.270 nan 0.000 0.480 89 R N -0.793 119.743 120.500 0.060 0.000 2.193 89 R HA 0.047 4.394 4.340 0.011 0.000 0.213 89 R C 0.456 176.772 176.300 0.027 0.000 1.055 89 R CA 0.044 56.176 56.100 0.052 0.000 0.995 89 R CB 0.313 30.642 30.300 0.047 0.000 0.893 89 R HN -0.053 nan 8.270 nan 0.000 0.459 90 V N 1.370 121.312 119.914 0.046 0.000 2.508 90 V HA -0.027 4.099 4.120 0.011 0.000 0.281 90 V C 1.049 177.206 176.094 0.105 0.000 1.041 90 V CA 0.181 62.492 62.300 0.018 0.000 1.016 90 V CB 1.129 32.958 31.823 0.010 0.000 0.984 90 V HN 0.319 nan 8.190 nan 0.000 0.478 91 H N 3.081 122.203 119.070 0.086 0.000 2.415 91 H HA 0.476 5.040 4.556 0.013 0.000 0.297 91 H C 0.777 176.135 175.328 0.049 0.000 1.048 91 H CA 0.565 56.651 56.048 0.064 0.000 1.365 91 H CB 0.553 30.358 29.762 0.072 0.000 1.421 91 H HN 0.751 nan 8.280 nan 0.000 0.533 92 A N 0.191 123.162 122.820 0.251 0.000 2.544 92 A HA 0.533 4.860 4.320 0.011 0.000 0.291 92 A C -1.865 175.919 177.584 0.333 0.000 1.055 92 A CA -0.383 51.766 52.037 0.187 0.000 0.651 92 A CB 1.256 20.272 19.000 0.025 0.000 1.296 92 A HN 0.045 nan 8.150 nan 0.000 0.431 93 V N -0.326 119.755 119.914 0.278 0.000 3.087 93 V HA 0.757 4.884 4.120 0.011 0.000 0.306 93 V C -1.608 174.660 176.094 0.290 0.000 1.187 93 V CA -0.383 62.083 62.300 0.277 0.000 0.999 93 V CB 2.158 34.032 31.823 0.085 0.000 1.049 93 V HN 0.966 nan 8.190 nan 0.000 0.431 94 E N 3.129 123.499 120.200 0.283 0.000 2.246 94 E HA 0.603 4.960 4.350 0.011 0.000 0.266 94 E C -1.707 174.945 176.600 0.086 0.000 0.880 94 E CA -0.608 55.911 56.400 0.198 0.000 0.762 94 E CB 2.521 32.392 29.700 0.286 0.000 1.180 94 E HN 0.496 nan 8.360 nan 0.000 0.416 95 V N 2.033 121.979 119.914 0.054 0.000 2.378 95 V HA 0.507 4.634 4.120 0.011 0.000 0.288 95 V C -0.242 175.853 176.094 0.002 0.000 1.016 95 V CA -0.716 61.599 62.300 0.026 0.000 0.840 95 V CB 1.387 33.221 31.823 0.019 0.000 0.994 95 V HN 0.750 nan 8.190 nan 0.000 0.431 96 A N 5.068 127.886 122.820 -0.004 0.000 2.260 96 A HA 0.748 5.075 4.320 0.011 0.000 0.308 96 A C -0.485 177.049 177.584 -0.083 0.000 1.254 96 A CA -0.420 51.556 52.037 -0.101 0.000 0.874 96 A CB 0.895 19.808 19.000 -0.146 0.000 1.153 96 A HN 0.673 nan 8.150 nan 0.000 0.527 97 V N 5.624 125.470 119.914 -0.113 0.000 2.328 97 V HA 0.258 4.385 4.120 0.011 0.000 0.278 97 V C -0.201 175.884 176.094 -0.015 0.000 1.021 97 V CA -0.468 61.832 62.300 -0.000 0.000 0.838 97 V CB 0.440 32.261 31.823 -0.003 0.000 0.999 97 V HN 0.879 nan 8.190 nan 0.000 0.447 98 H N 4.245 123.394 119.070 0.130 0.000 2.473 98 H HA 0.413 4.976 4.556 0.013 0.000 0.327 98 H C -0.314 175.098 175.328 0.140 0.000 1.105 98 H CA -0.629 55.491 56.048 0.120 0.000 1.280 98 H CB 2.242 32.054 29.762 0.083 0.000 1.450 98 H HN 0.451 nan 8.280 nan 0.000 0.492 99 K N 4.119 124.648 120.400 0.215 0.000 2.682 99 K HA 0.178 4.505 4.320 0.011 0.000 0.189 99 K C -1.924 174.726 176.600 0.082 0.000 1.062 99 K CA -1.845 54.479 56.287 0.061 0.000 0.997 99 K CB 0.723 33.286 32.500 0.105 0.000 1.405 99 K HN 0.401 nan 8.250 nan 0.000 0.588 100 P HA -0.139 nan 4.420 nan 0.000 0.226 100 P C -0.032 177.224 177.300 -0.073 0.000 1.153 100 P CA 0.928 64.028 63.100 0.001 0.000 0.777 100 P CB 0.312 31.979 31.700 -0.055 0.000 0.794 101 Q N -0.374 119.386 119.800 -0.066 0.000 2.201 101 Q HA 0.407 4.754 4.340 0.011 0.000 0.236 101 Q C 0.356 176.393 176.000 0.062 0.000 0.857 101 Q CA -0.582 55.192 55.803 -0.047 0.000 1.025 101 Q CB 0.385 29.075 28.738 -0.081 0.000 1.124 101 Q HN 0.089 nan 8.270 nan 0.000 0.473 102 A N 3.208 126.149 122.820 0.201 0.000 2.540 102 A HA 0.124 4.450 4.320 0.011 0.000 0.239 102 A C -1.828 175.914 177.584 0.264 0.000 1.061 102 A CA -0.804 51.368 52.037 0.225 0.000 0.758 102 A CB -0.141 19.000 19.000 0.234 0.000 0.991 102 A HN 0.100 nan 8.150 nan 0.000 0.502 103 P HA 0.203 nan 4.420 nan 0.000 0.220 103 P C -0.473 176.932 177.300 0.174 0.000 1.806 103 P CA 0.279 63.498 63.100 0.198 0.000 0.976 103 P CB -0.814 31.052 31.700 0.275 0.000 1.952 104 I N -1.496 119.180 120.570 0.176 0.000 2.648 104 I HA 0.532 4.709 4.170 0.011 0.000 0.304 104 I C -1.577 174.617 176.117 0.129 0.000 1.009 104 I CA -3.166 58.193 61.300 0.098 0.000 1.114 104 I CB 2.379 40.359 38.000 -0.034 0.000 1.293 104 I HN -0.268 nan 8.210 nan 0.000 0.449 105 P HA 0.016 nan 4.420 nan 0.000 0.229 105 P C 0.224 177.583 177.300 0.098 0.000 1.160 105 P CA 0.843 63.987 63.100 0.073 0.000 0.777 105 P CB 0.282 32.003 31.700 0.036 0.000 0.814 106 Q N 0.110 119.973 119.800 0.105 0.000 2.443 106 Q HA 0.228 4.575 4.340 0.011 0.000 0.232 106 Q C 0.095 176.255 176.000 0.267 0.000 1.026 106 Q CA 0.640 56.524 55.803 0.135 0.000 0.924 106 Q CB -0.151 28.634 28.738 0.078 0.000 1.256 106 Q HN -0.068 nan 8.270 nan 0.000 0.519 107 T N 2.805 117.485 114.554 0.210 0.000 2.728 107 T HA 0.580 4.937 4.350 0.011 0.000 0.296 107 T C -0.831 174.029 174.700 0.266 0.000 0.940 107 T CA -0.307 61.901 62.100 0.180 0.000 1.013 107 T CB -0.415 68.497 68.868 0.074 0.000 0.912 107 T HN 0.427 nan 8.240 nan 0.000 0.484 108 F N 0.205 120.161 119.950 0.011 0.000 2.645 108 F HA 0.596 5.130 4.527 0.012 0.000 0.310 108 F C 0.051 175.859 175.800 0.013 0.000 1.102 108 F CA -1.249 56.760 58.000 0.014 0.000 0.952 108 F CB 1.089 40.100 39.000 0.019 0.000 1.326 108 F HN 0.181 nan 8.300 nan 0.000 0.456 109 D N 0.200 120.589 120.400 -0.018 0.000 2.120 109 D HA 0.058 4.704 4.640 0.011 0.000 0.202 109 D C -0.382 175.864 176.300 -0.091 0.000 0.972 109 D CA 1.825 55.763 54.000 -0.104 0.000 0.837 109 D CB 0.166 40.966 40.800 -0.000 0.000 0.989 109 D HN 0.697 nan 8.370 nan 0.000 0.469 110 D N -1.341 119.177 120.400 0.195 0.000 2.654 110 D HA 0.375 5.022 4.640 0.011 0.000 0.231 110 D C -1.867 174.705 176.300 0.452 0.000 1.239 110 D CA -0.620 53.556 54.000 0.292 0.000 0.790 110 D CB 2.304 43.228 40.800 0.206 0.000 1.480 110 D HN -0.221 nan 8.370 nan 0.000 0.442 111 V N 1.142 121.288 119.914 0.387 0.000 2.841 111 V HA 0.976 5.103 4.120 0.011 0.000 0.310 111 V C -1.343 174.835 176.094 0.140 0.000 1.090 111 V CA 0.068 62.485 62.300 0.196 0.000 0.930 111 V CB 1.365 33.222 31.823 0.058 0.000 1.014 111 V HN 0.907 nan 8.190 nan 0.000 0.425 112 A N 4.587 127.432 122.820 0.042 0.000 2.609 112 A HA 0.925 5.252 4.320 0.011 0.000 0.291 112 A C -1.117 176.423 177.584 -0.073 0.000 1.096 112 A CA -0.068 51.928 52.037 -0.068 0.000 0.684 112 A CB 2.056 20.870 19.000 -0.311 0.000 1.282 112 A HN 1.933 nan 8.150 nan 0.000 0.412 113 V N -1.243 118.616 119.914 -0.092 0.000 2.769 113 V HA 0.896 5.023 4.120 0.011 0.000 0.312 113 V C -0.736 175.306 176.094 -0.087 0.000 1.061 113 V CA -0.781 61.478 62.300 -0.067 0.000 0.931 113 V CB 1.438 33.234 31.823 -0.044 0.000 1.010 113 V HN 0.892 nan 8.190 nan 0.000 0.433 114 V N 5.193 125.074 119.914 -0.056 0.000 2.350 114 V HA 0.499 4.626 4.120 0.011 0.000 0.285 114 V C -0.422 175.664 176.094 -0.013 0.000 1.014 114 V CA -0.422 61.858 62.300 -0.034 0.000 0.831 114 V CB 1.181 32.996 31.823 -0.013 0.000 1.000 114 V HN 0.739 nan 8.190 nan 0.000 0.433 115 I N 4.800 125.366 120.570 -0.007 0.000 2.331 115 I HA 0.500 4.676 4.170 0.011 0.000 0.292 115 I C 0.290 176.422 176.117 0.024 0.000 0.998 115 I CA -0.334 60.967 61.300 0.001 0.000 1.267 115 I CB 1.196 39.192 38.000 -0.007 0.000 1.386 115 I HN 0.649 nan 8.210 nan 0.000 0.476 116 R N 6.542 127.055 120.500 0.021 0.000 2.532 116 R HA 0.681 5.028 4.340 0.011 0.000 0.295 116 R C -0.803 175.507 176.300 0.017 0.000 0.968 116 R CA -0.599 55.519 56.100 0.030 0.000 0.916 116 R CB 1.468 31.772 30.300 0.006 0.000 1.124 116 R HN 0.586 nan 8.270 nan 0.000 0.463 117 R N 1.328 121.845 120.500 0.029 0.000 2.740 117 R HA 0.453 4.800 4.340 0.011 0.000 0.273 117 R C -1.342 174.968 176.300 0.017 0.000 0.998 117 R CA -0.835 55.275 56.100 0.018 0.000 0.900 117 R CB 2.267 32.582 30.300 0.025 0.000 1.223 117 R HN 0.910 nan 8.270 nan 0.000 0.466 118 S N 0.543 116.245 115.700 0.003 0.000 2.611 118 S HA 0.526 5.003 4.470 0.011 0.000 0.268 118 S C -0.778 173.823 174.600 0.002 0.000 1.156 118 S CA -1.112 57.089 58.200 0.001 0.000 0.817 118 S CB 1.892 65.066 63.200 -0.044 0.000 1.122 118 S HN 0.549 nan 8.310 nan 0.000 0.466 119 R N 0.000 120.505 120.500 0.009 0.000 2.786 119 R HA 0.000 4.347 4.340 0.011 0.000 0.208 119 R CA 0.000 56.101 56.100 0.001 0.000 0.921 119 R CB 0.000 30.309 30.300 0.015 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535