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 1pyq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRTMLQGKL HRVKVTHADL HYEAGSCAID QDFLDAAGIL ENEAIDIWNV DATA SEQUENCE TNGKRFSTYA IAAERGSRII SVNGAAAHCA SVGDIVIIAS FVTMPDEEAR DATA SEQUENCE TWRPNVAYFE GDNEMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 I N 4.162 124.725 120.570 -0.011 0.000 2.336 2 I HA 0.543 4.714 4.170 0.000 0.000 0.292 2 I C 0.048 176.156 176.117 -0.015 0.000 0.991 2 I CA -0.322 60.967 61.300 -0.018 0.000 1.227 2 I CB 1.250 39.236 38.000 -0.022 0.000 1.366 2 I HN 0.774 nan 8.210 nan 0.000 0.466 3 R N 3.774 124.264 120.500 -0.018 0.000 2.536 3 R HA 0.515 4.855 4.340 0.000 0.000 0.279 3 R C -0.416 175.877 176.300 -0.011 0.000 1.001 3 R CA -0.564 55.533 56.100 -0.006 0.000 1.027 3 R CB 1.350 31.653 30.300 0.005 0.000 1.096 3 R HN 0.467 nan 8.270 nan 0.000 0.502 4 T N 3.708 118.271 114.554 0.015 0.000 2.758 4 T HA 0.475 4.825 4.350 0.000 0.000 0.285 4 T C 0.072 174.857 174.700 0.142 0.000 0.981 4 T CA -0.494 61.635 62.100 0.049 0.000 0.965 4 T CB 0.712 69.587 68.868 0.011 0.000 0.927 4 T HN 0.154 nan 8.240 nan 0.000 0.448 5 M N 2.922 122.624 119.600 0.169 0.000 2.530 5 M HA 0.428 4.908 4.480 0.000 0.000 0.307 5 M C -0.541 175.905 176.300 0.243 0.000 1.161 5 M CA -1.396 54.025 55.300 0.202 0.000 0.903 5 M CB 1.744 34.325 32.600 -0.032 0.000 1.711 5 M HN 0.436 nan 8.290 nan 0.000 0.451 6 L N 3.270 124.593 121.223 0.168 0.000 2.562 6 L HA -0.017 4.323 4.340 0.000 0.000 0.271 6 L C 1.393 178.295 176.870 0.052 0.000 1.167 6 L CA 0.923 55.583 54.840 -0.300 0.000 0.917 6 L CB 0.225 42.181 42.059 -0.170 0.000 1.187 6 L HN 0.759 nan 8.230 nan 0.000 0.482 7 Q N 3.939 123.688 119.800 -0.085 0.000 2.089 7 Q HA 0.195 4.535 4.340 0.000 0.000 0.195 7 Q C 0.378 176.448 176.000 0.116 0.000 0.963 7 Q CA 1.110 57.021 55.803 0.181 0.000 0.834 7 Q CB 0.440 29.202 28.738 0.041 0.000 0.906 7 Q HN 0.856 nan 8.270 nan 0.000 0.452 8 G N 0.203 108.954 108.800 -0.081 0.000 2.547 8 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 8 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 8 G C -1.880 172.925 174.900 -0.158 0.000 1.471 8 G CA -0.519 44.526 45.100 -0.092 0.000 0.798 8 G HN 0.154 nan 8.290 nan 0.000 0.504 9 K N -0.430 119.889 120.400 -0.135 0.000 2.551 9 K HA 0.700 5.020 4.320 0.000 0.000 0.269 9 K C -1.411 175.140 176.600 -0.082 0.000 0.949 9 K CA -1.067 55.142 56.287 -0.130 0.000 0.849 9 K CB 2.032 34.467 32.500 -0.108 0.000 1.411 9 K HN 0.377 nan 8.250 nan 0.000 0.432 10 L N 2.907 124.103 121.223 -0.046 0.000 2.257 10 L HA 0.310 4.650 4.340 0.000 0.000 0.290 10 L C -0.601 176.305 176.870 0.060 0.000 1.044 10 L CA -0.924 53.958 54.840 0.069 0.000 0.810 10 L CB 0.568 42.612 42.059 -0.025 0.000 1.193 10 L HN 0.706 nan 8.230 nan 0.000 0.425 11 H N 5.336 124.433 119.070 0.045 0.000 2.690 11 H HA 0.298 4.854 4.556 0.001 0.000 0.289 11 H C -0.246 175.168 175.328 0.143 0.000 1.089 11 H CA -0.458 55.613 56.048 0.040 0.000 1.299 11 H CB 0.180 29.901 29.762 -0.069 0.000 1.405 11 H HN 0.472 nan 8.280 nan 0.000 0.463 12 R N 2.436 122.753 120.500 -0.306 0.000 3.144 12 R HA -0.130 4.210 4.340 0.000 0.000 0.255 12 R C -0.524 175.653 176.300 -0.206 0.000 0.949 12 R CA 0.657 56.601 56.100 -0.259 0.000 0.649 12 R CB -2.291 27.819 30.300 -0.318 0.000 1.229 12 R HN 0.406 nan 8.270 nan 0.000 0.440 13 V N -2.707 116.990 119.914 -0.363 0.000 2.904 13 V HA 0.807 4.928 4.120 0.000 0.000 0.305 13 V C 0.755 176.676 176.094 -0.289 0.000 1.067 13 V CA -0.287 61.682 62.300 -0.552 0.000 1.044 13 V CB 1.518 32.831 31.823 -0.849 0.000 1.050 13 V HN 0.371 nan 8.190 nan 0.000 0.475 14 K N 2.104 122.362 120.400 -0.237 0.000 2.156 14 K HA 0.709 5.029 4.320 0.000 0.000 0.271 14 K C -0.482 176.057 176.600 -0.101 0.000 0.995 14 K CA -0.472 55.741 56.287 -0.124 0.000 0.890 14 K CB 1.305 33.761 32.500 -0.073 0.000 1.073 14 K HN 0.939 nan 8.250 nan 0.000 0.454 15 V N 3.324 123.193 119.914 -0.074 0.000 2.529 15 V HA 0.241 4.361 4.120 0.000 0.000 0.292 15 V C 1.139 177.200 176.094 -0.056 0.000 1.028 15 V CA 0.272 62.534 62.300 -0.063 0.000 1.074 15 V CB 0.486 32.276 31.823 -0.054 0.000 0.958 15 V HN 1.075 nan 8.190 nan 0.000 0.481 16 T N 1.591 116.120 114.554 -0.041 0.000 2.938 16 T HA 0.557 4.907 4.350 0.000 0.000 0.285 16 T C -0.148 174.524 174.700 -0.047 0.000 1.028 16 T CA -0.770 61.327 62.100 -0.004 0.000 1.005 16 T CB 0.951 69.850 68.868 0.051 0.000 1.157 16 T HN 0.610 nan 8.240 nan 0.000 0.550 17 H N -0.064 119.021 119.070 0.025 0.000 2.745 17 H HA 0.510 5.067 4.556 0.000 0.000 0.373 17 H C 0.604 175.969 175.328 0.062 0.000 1.226 17 H CA 0.721 56.790 56.048 0.035 0.000 1.435 17 H CB 0.295 30.075 29.762 0.030 0.000 1.461 17 H HN 0.961 nan 8.280 nan 0.000 0.616 18 A N 1.471 124.422 122.820 0.217 0.000 2.328 18 A HA 0.391 4.712 4.320 0.000 0.000 0.284 18 A C 1.360 179.056 177.584 0.186 0.000 1.160 18 A CA 0.056 52.246 52.037 0.254 0.000 0.818 18 A CB -0.356 nan 19.000 nan 0.000 1.087 18 A HN 0.963 nan 8.150 nan 0.000 0.504 19 D N 1.001 121.506 120.400 0.175 0.000 2.117 19 D HA 0.341 4.981 4.640 0.000 0.000 0.198 19 D C 0.875 177.169 176.300 -0.010 0.000 0.982 19 D CA 2.012 56.058 54.000 0.076 0.000 0.828 19 D CB -0.673 40.171 40.800 0.074 0.000 0.967 19 D HN 1.360 nan 8.370 nan 0.000 0.464 20 L N -0.984 120.159 121.223 -0.134 0.000 2.286 20 L HA 0.759 5.100 4.340 0.000 0.000 0.265 20 L C 0.183 176.753 176.870 -0.501 0.000 1.012 20 L CA -0.939 53.701 54.840 -0.332 0.000 0.818 20 L CB 0.948 42.739 42.059 -0.446 0.000 1.337 20 L HN 0.530 nan 8.230 nan 0.000 0.438 21 H N 0.180 119.000 119.070 -0.416 0.000 2.878 21 H HA 0.590 5.147 4.556 0.000 0.000 0.290 21 H C -1.231 173.865 175.328 -0.386 0.000 1.065 21 H CA 0.397 56.275 56.048 -0.285 0.000 1.477 21 H CB 0.143 29.823 29.762 -0.137 0.000 1.484 21 H HN 0.556 nan 8.280 nan 0.000 0.504 22 Y N 2.031 122.060 120.300 -0.452 0.000 2.528 22 Y HA 0.228 4.779 4.550 0.000 0.000 0.335 22 Y C 0.657 176.288 175.900 -0.448 0.000 1.093 22 Y CA -1.094 56.808 58.100 -0.331 0.000 1.134 22 Y CB 0.977 39.327 38.460 -0.184 0.000 1.253 22 Y HN 0.613 nan 8.280 nan 0.000 0.478 23 E N 1.147 121.324 120.200 -0.039 0.000 2.413 23 E HA 0.311 4.662 4.350 0.000 0.000 0.263 23 E C -0.308 176.276 176.600 -0.026 0.000 1.015 23 E CA -0.340 56.047 56.400 -0.021 0.000 0.916 23 E CB 0.680 30.429 29.700 0.081 0.000 0.947 23 E HN 0.694 nan 8.360 nan 0.000 0.440 24 A N 1.996 124.816 122.820 -0.000 0.000 2.507 24 A HA 0.356 4.676 4.320 0.000 0.000 0.235 24 A C 1.315 178.916 177.584 0.028 0.000 1.070 24 A CA 0.647 52.693 52.037 0.014 0.000 0.768 24 A CB -0.182 18.845 19.000 0.046 0.000 1.011 24 A HN 0.859 nan 8.150 nan 0.000 0.502 25 G N 0.042 108.848 108.800 0.009 0.000 2.176 25 G HA2 -0.134 3.827 3.960 0.000 0.000 0.253 25 G HA3 -0.134 3.827 3.960 0.000 0.000 0.253 25 G C 0.506 175.340 174.900 -0.109 0.000 0.979 25 G CA 1.082 46.199 45.100 0.028 0.000 0.641 25 G HN 2.242 nan 8.290 nan 0.000 0.530 26 S N -1.653 113.889 115.700 -0.262 0.000 2.726 26 S HA 0.726 5.196 4.470 0.000 0.000 0.308 26 S C -0.189 174.216 174.600 -0.326 0.000 1.115 26 S CA -0.245 57.599 58.200 -0.592 0.000 0.965 26 S CB 2.508 65.264 63.200 -0.740 0.000 1.145 26 S HN 1.420 nan 8.310 nan 0.000 0.532 27 C N 1.931 121.020 119.300 -0.351 0.000 2.322 27 C HA 0.819 5.279 4.460 0.000 0.000 0.324 27 C C 0.359 175.163 174.990 -0.310 0.000 1.249 27 C CA -0.221 58.650 59.018 -0.246 0.000 1.453 27 C CB -0.510 27.132 27.740 -0.162 0.000 2.145 27 C HN 1.105 nan 8.230 nan 0.000 0.466 28 A N 6.770 129.341 122.820 -0.416 0.000 2.320 28 A HA 0.769 5.089 4.320 0.000 0.000 0.287 28 A C -0.566 176.807 177.584 -0.352 0.000 1.181 28 A CA -0.163 51.534 52.037 -0.567 0.000 0.831 28 A CB 0.176 18.354 19.000 -1.369 0.000 1.102 28 A HN 0.888 nan 8.150 nan 0.000 0.513 29 I N 2.068 122.491 120.570 -0.245 0.000 2.499 29 I HA 0.170 4.340 4.170 0.000 0.000 0.288 29 I C -0.477 175.538 176.117 -0.170 0.000 1.048 29 I CA -0.862 60.362 61.300 -0.127 0.000 1.062 29 I CB 1.954 39.929 38.000 -0.043 0.000 1.238 29 I HN 0.673 nan 8.210 nan 0.000 0.426 30 D N 4.791 125.015 120.400 -0.294 0.000 2.752 30 D HA -0.168 4.472 4.640 0.000 0.000 0.225 30 D C 0.960 177.050 176.300 -0.350 0.000 1.104 30 D CA 0.729 54.431 54.000 -0.496 0.000 0.832 30 D CB 1.104 41.194 40.800 -1.183 0.000 1.161 30 D HN 0.571 nan 8.370 nan 0.000 0.505 31 Q N 3.015 122.692 119.800 -0.204 0.000 2.181 31 Q HA -0.179 4.162 4.340 0.000 0.000 0.205 31 Q C 0.984 176.945 176.000 -0.064 0.000 0.980 31 Q CA 1.781 57.527 55.803 -0.096 0.000 0.862 31 Q CB 0.039 28.741 28.738 -0.060 0.000 0.905 31 Q HN 0.506 nan 8.270 nan 0.000 0.429 32 D N -0.719 119.609 120.400 -0.119 0.000 2.149 32 D HA -0.164 4.477 4.640 0.000 0.000 0.198 32 D C 1.343 177.756 176.300 0.187 0.000 0.990 32 D CA 1.042 55.041 54.000 -0.002 0.000 0.839 32 D CB -0.185 40.609 40.800 -0.010 0.000 0.948 32 D HN 0.308 nan 8.370 nan 0.000 0.460 33 F N 0.589 120.582 119.950 0.072 0.000 2.163 33 F HA 0.048 4.576 4.527 0.000 0.000 0.297 33 F C 2.460 178.293 175.800 0.056 0.000 1.094 33 F CA 0.117 58.188 58.000 0.119 0.000 1.290 33 F CB -1.245 37.851 39.000 0.160 0.000 1.017 33 F HN -0.055 nan 8.300 nan 0.000 0.483 34 L N -0.200 121.137 121.223 0.189 0.000 2.042 34 L HA -0.238 4.102 4.340 0.000 0.000 0.210 34 L C 2.170 179.081 176.870 0.069 0.000 1.076 34 L CA 1.422 56.316 54.840 0.090 0.000 0.749 34 L CB -0.747 41.334 42.059 0.037 0.000 0.893 34 L HN 0.037 nan 8.230 nan 0.000 0.432 35 D N 0.259 120.698 120.400 0.066 0.000 2.104 35 D HA -0.166 4.474 4.640 0.000 0.000 0.194 35 D C 2.237 178.563 176.300 0.044 0.000 0.994 35 D CA 1.606 55.634 54.000 0.046 0.000 0.830 35 D CB -0.078 40.745 40.800 0.038 0.000 0.959 35 D HN 0.320 nan 8.370 nan 0.000 0.452 36 A N 0.589 123.447 122.820 0.064 0.000 1.930 36 A HA 0.048 4.369 4.320 0.000 0.000 0.217 36 A C 2.146 179.729 177.584 -0.002 0.000 1.175 36 A CA 1.906 53.959 52.037 0.026 0.000 0.627 36 A CB -0.421 18.592 19.000 0.022 0.000 0.815 36 A HN 0.230 nan 8.150 nan 0.000 0.443 37 A N -1.928 120.904 122.820 0.020 0.000 2.251 37 A HA 0.425 4.745 4.320 0.000 0.000 0.209 37 A C 1.783 179.367 177.584 0.001 0.000 1.187 37 A CA 1.135 53.166 52.037 -0.009 0.000 0.823 37 A CB -0.853 18.147 19.000 0.001 0.000 0.846 37 A HN 1.837 nan 8.150 nan 0.000 0.486 38 G N -0.504 108.308 108.800 0.019 0.000 2.168 38 G HA2 -0.254 3.707 3.960 0.000 0.000 0.257 38 G HA3 -0.254 3.707 3.960 0.000 0.000 0.257 38 G C 0.127 175.044 174.900 0.028 0.000 0.997 38 G CA 0.514 45.633 45.100 0.032 0.000 0.708 38 G HN 0.502 nan 8.290 nan 0.000 0.520 39 I N 0.807 121.388 120.570 0.018 0.000 2.395 39 I HA 0.378 4.548 4.170 0.000 0.000 0.289 39 I C 0.988 177.115 176.117 0.017 0.000 1.023 39 I CA -0.628 60.677 61.300 0.009 0.000 1.350 39 I CB 0.928 38.924 38.000 -0.007 0.000 1.409 39 I HN -0.028 nan 8.210 nan 0.000 0.507 40 L N 5.039 126.273 121.223 0.019 0.000 2.343 40 L HA 0.369 4.709 4.340 0.000 0.000 0.275 40 L C 0.385 177.274 176.870 0.032 0.000 1.056 40 L CA -0.761 54.093 54.840 0.023 0.000 0.804 40 L CB 1.057 43.130 42.059 0.022 0.000 1.203 40 L HN 0.562 nan 8.230 nan 0.000 0.440 41 E N 2.279 122.499 120.200 0.033 0.000 2.502 41 E HA -0.117 4.233 4.350 0.000 0.000 0.261 41 E C 0.114 176.757 176.600 0.072 0.000 0.974 41 E CA 0.387 56.819 56.400 0.053 0.000 0.936 41 E CB 0.182 29.909 29.700 0.046 0.000 0.926 41 E HN 0.641 nan 8.360 nan 0.000 0.459 42 N N 1.623 120.407 118.700 0.139 0.000 2.909 42 N HA -0.230 4.510 4.740 0.000 0.000 0.242 42 N C -0.804 174.753 175.510 0.079 0.000 0.975 42 N CA 1.252 54.373 53.050 0.119 0.000 0.921 42 N CB -1.091 37.401 38.487 0.007 0.000 1.112 42 N HN 0.731 nan 8.380 nan 0.000 0.581 43 E N 0.737 120.993 120.200 0.094 0.000 2.313 43 E HA 0.500 4.850 4.350 0.000 0.000 0.276 43 E C 0.237 176.896 176.600 0.099 0.000 1.031 43 E CA -0.212 56.227 56.400 0.065 0.000 0.857 43 E CB 0.717 30.440 29.700 0.039 0.000 1.040 43 E HN 0.280 nan 8.360 nan 0.000 0.408 44 A N 5.142 128.009 122.820 0.078 0.000 2.546 44 A HA 0.296 4.616 4.320 0.000 0.000 0.243 44 A C 0.125 177.739 177.584 0.050 0.000 1.063 44 A CA 0.167 52.255 52.037 0.085 0.000 0.757 44 A CB -0.378 18.661 19.000 0.066 0.000 0.991 44 A HN 0.609 nan 8.150 nan 0.000 0.503 45 I N -0.917 119.661 120.570 0.014 0.000 2.865 45 I HA 0.614 4.785 4.170 0.000 0.000 0.302 45 I C -1.374 174.652 176.117 -0.150 0.000 1.140 45 I CA -1.109 60.147 61.300 -0.073 0.000 1.021 45 I CB 2.453 40.377 38.000 -0.126 0.000 1.233 45 I HN 0.321 nan 8.210 nan 0.000 0.427 46 D N 5.151 125.398 120.400 -0.255 0.000 2.163 46 D HA 0.630 5.270 4.640 0.000 0.000 0.248 46 D C -0.540 175.297 176.300 -0.772 0.000 1.035 46 D CA 0.014 53.745 54.000 -0.448 0.000 0.872 46 D CB 2.787 43.336 40.800 -0.418 0.000 1.183 46 D HN 0.455 nan 8.370 nan 0.000 0.445 47 I N 1.465 121.511 120.570 -0.874 0.000 2.436 47 I HA 0.297 4.467 4.170 0.000 0.000 0.289 47 I C -0.818 174.980 176.117 -0.532 0.000 1.010 47 I CA -0.841 59.950 61.300 -0.848 0.000 1.098 47 I CB 1.814 39.176 38.000 -1.063 0.000 1.266 47 I HN 0.087 nan 8.210 nan 0.000 0.434 48 W N 4.904 126.098 121.300 -0.175 0.000 2.411 48 W HA 0.323 4.983 4.660 0.000 0.000 0.317 48 W C -0.078 176.424 176.519 -0.029 0.000 1.030 48 W CA -1.032 56.275 57.345 -0.064 0.000 1.239 48 W CB 0.931 30.377 29.460 -0.024 0.000 1.304 48 W HN 0.392 nan 8.180 nan 0.000 0.437 49 N N 2.377 121.218 118.700 0.235 0.000 2.406 49 N HA 0.111 4.851 4.740 0.000 0.000 0.251 49 N C 0.685 176.265 175.510 0.117 0.000 1.069 49 N CA 0.092 53.236 53.050 0.155 0.000 0.947 49 N CB 1.523 40.115 38.487 0.175 0.000 1.111 49 N HN 0.143 nan 8.380 nan 0.000 0.497 50 V N 3.109 123.072 119.914 0.081 0.000 2.667 50 V HA -0.146 3.975 4.120 0.000 0.000 0.252 50 V C 2.040 178.157 176.094 0.039 0.000 1.065 50 V CA 1.523 63.856 62.300 0.054 0.000 1.083 50 V CB -0.599 31.241 31.823 0.027 0.000 0.692 50 V HN 0.625 nan 8.190 nan 0.000 0.468 51 T N 1.851 116.426 114.554 0.036 0.000 2.737 51 T HA -0.114 4.237 4.350 0.000 0.000 0.265 51 T C 1.544 176.264 174.700 0.032 0.000 1.038 51 T CA 1.899 64.015 62.100 0.027 0.000 1.144 51 T CB -0.280 68.600 68.868 0.020 0.000 0.866 51 T HN 0.743 nan 8.240 nan 0.000 0.434 52 N N -0.307 118.420 118.700 0.046 0.000 2.159 52 N HA 0.265 5.005 4.740 0.000 0.000 0.217 52 N C 1.213 176.755 175.510 0.053 0.000 1.223 52 N CA 0.754 53.830 53.050 0.044 0.000 0.896 52 N CB 0.166 38.679 38.487 0.042 0.000 1.064 52 N HN 0.412 nan 8.380 nan 0.000 0.518 53 G N -0.996 107.844 108.800 0.066 0.000 2.205 53 G HA2 -0.259 3.702 3.960 0.000 0.000 0.261 53 G HA3 -0.259 3.702 3.960 0.000 0.000 0.261 53 G C 0.378 175.336 174.900 0.097 0.000 0.980 53 G CA 0.592 45.730 45.100 0.064 0.000 0.632 53 G HN 0.823 nan 8.290 nan 0.000 0.533 54 K N 0.400 120.879 120.400 0.132 0.000 2.382 54 K HA 0.710 5.030 4.320 0.000 0.000 0.275 54 K C 0.502 177.277 176.600 0.292 0.000 1.009 54 K CA 0.654 57.053 56.287 0.187 0.000 0.970 54 K CB 0.213 32.823 32.500 0.183 0.000 0.934 54 K HN 0.797 nan 8.250 nan 0.000 0.479 55 R N 0.644 121.339 120.500 0.325 0.000 2.575 55 R HA 0.745 5.085 4.340 0.000 0.000 0.293 55 R C -0.970 175.595 176.300 0.442 0.000 0.983 55 R CA -0.674 55.661 56.100 0.392 0.000 0.887 55 R CB 1.313 31.800 30.300 0.311 0.000 1.184 55 R HN 0.757 nan 8.270 nan 0.000 0.445 56 F N -1.091 118.954 119.950 0.158 0.000 2.745 56 F HA 0.719 5.246 4.527 0.001 0.000 0.316 56 F C -1.012 174.821 175.800 0.056 0.000 1.155 56 F CA -1.205 56.849 58.000 0.090 0.000 0.937 56 F CB 1.366 40.400 39.000 0.055 0.000 1.361 56 F HN 0.416 nan 8.300 nan 0.000 0.472 57 S N -0.089 115.707 115.700 0.160 0.000 2.542 57 S HA 0.863 5.334 4.470 0.000 0.000 0.293 57 S C -0.778 173.906 174.600 0.140 0.000 1.089 57 S CA 0.054 58.270 58.200 0.027 0.000 0.961 57 S CB 2.007 65.239 63.200 0.053 0.000 1.062 57 S HN 1.277 nan 8.310 nan 0.000 0.483 58 T N 0.028 114.621 114.554 0.065 0.000 2.606 58 T HA 0.653 5.004 4.350 0.000 0.000 0.280 58 T C -2.082 172.704 174.700 0.142 0.000 1.074 58 T CA -0.439 61.733 62.100 0.121 0.000 1.140 58 T CB 0.116 69.040 68.868 0.093 0.000 1.631 58 T HN 1.141 nan 8.240 nan 0.000 0.464 59 Y N -0.110 120.191 120.300 0.002 0.000 2.581 59 Y HA 0.897 5.447 4.550 0.000 0.000 0.345 59 Y C -0.546 175.334 175.900 -0.033 0.000 1.036 59 Y CA -1.446 56.644 58.100 -0.017 0.000 1.042 59 Y CB 1.014 39.471 38.460 -0.005 0.000 1.289 59 Y HN 0.732 nan 8.280 nan 0.000 0.471 60 A N 3.285 126.132 122.820 0.045 0.000 2.327 60 A HA 0.746 5.066 4.320 0.000 0.000 0.283 60 A C -0.413 177.167 177.584 -0.007 0.000 1.127 60 A CA -0.517 51.487 52.037 -0.053 0.000 0.810 60 A CB -0.161 18.826 19.000 -0.023 0.000 1.066 60 A HN 0.992 nan 8.150 nan 0.000 0.492 61 I N -1.145 119.359 120.570 -0.110 0.000 2.934 61 I HA 0.824 4.994 4.170 0.000 0.000 0.306 61 I C 0.074 176.127 176.117 -0.105 0.000 1.110 61 I CA -1.207 60.060 61.300 -0.055 0.000 1.019 61 I CB 2.240 40.218 38.000 -0.037 0.000 1.227 61 I HN 0.614 nan 8.210 nan 0.000 0.434 62 A N 3.373 126.163 122.820 -0.049 0.000 2.362 62 A HA 0.770 5.091 4.320 0.000 0.000 0.276 62 A C 0.237 177.781 177.584 -0.067 0.000 1.153 62 A CA -0.089 51.914 52.037 -0.057 0.000 0.813 62 A CB 0.168 19.159 19.000 -0.016 0.000 1.081 62 A HN 1.090 nan 8.150 nan 0.000 0.507 63 A N 2.007 124.757 122.820 -0.118 0.000 2.282 63 A HA 0.566 4.886 4.320 0.000 0.000 0.319 63 A C 0.414 177.972 177.584 -0.044 0.000 1.121 63 A CA -0.566 51.438 52.037 -0.056 0.000 0.836 63 A CB 0.227 19.150 19.000 -0.128 0.000 1.146 63 A HN 0.920 nan 8.150 nan 0.000 0.494 64 E N 0.957 121.161 120.200 0.007 0.000 2.568 64 E HA -0.037 4.314 4.350 0.000 0.000 0.262 64 E C -0.145 176.408 176.600 -0.078 0.000 0.961 64 E CA 0.170 56.559 56.400 -0.018 0.000 0.945 64 E CB 0.330 30.034 29.700 0.006 0.000 0.924 64 E HN 0.513 nan 8.360 nan 0.000 0.467 65 R N 1.974 122.431 120.500 -0.071 0.000 2.640 65 R HA 0.040 4.380 4.340 0.000 0.000 0.270 65 R C 1.104 177.349 176.300 -0.092 0.000 1.024 65 R CA 1.004 57.043 56.100 -0.101 0.000 1.085 65 R CB 0.185 30.452 30.300 -0.055 0.000 0.963 65 R HN 0.921 nan 8.270 nan 0.000 0.426 66 G N 0.576 109.301 108.800 -0.125 0.000 2.199 66 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 66 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 66 G C 0.848 175.708 174.900 -0.068 0.000 0.982 66 G CA 0.611 45.671 45.100 -0.067 0.000 0.632 66 G HN 0.673 nan 8.290 nan 0.000 0.529 67 S N -0.063 115.568 115.700 -0.115 0.000 2.489 67 S HA 0.183 4.653 4.470 0.000 0.000 0.228 67 S C 1.458 176.029 174.600 -0.048 0.000 0.995 67 S CA 1.112 59.277 58.200 -0.059 0.000 0.934 67 S CB -0.169 63.010 63.200 -0.035 0.000 0.771 67 S HN 0.942 nan 8.310 nan 0.000 0.522 68 R N -0.372 120.031 120.500 -0.162 0.000 3.875 68 R HA -0.111 4.230 4.340 0.000 0.000 0.321 68 R C -0.780 175.591 176.300 0.118 0.000 1.196 68 R CA 0.840 56.944 56.100 0.006 0.000 0.868 68 R CB -2.408 28.041 30.300 0.248 0.000 1.333 68 R HN 0.510 nan 8.270 nan 0.000 0.522 69 I N 1.762 122.298 120.570 -0.057 0.000 2.428 69 I HA 0.149 4.319 4.170 0.000 0.000 0.289 69 I C 0.694 176.813 176.117 0.003 0.000 1.019 69 I CA -0.191 61.108 61.300 -0.001 0.000 1.351 69 I CB 0.893 38.884 38.000 -0.016 0.000 1.412 69 I HN -0.002 nan 8.210 nan 0.000 0.513 70 I N 5.886 126.456 120.570 0.001 0.000 2.495 70 I HA 0.169 4.339 4.170 0.000 0.000 0.277 70 I C -0.227 175.850 176.117 -0.066 0.000 1.045 70 I CA -0.084 61.189 61.300 -0.045 0.000 1.135 70 I CB 1.053 39.020 38.000 -0.056 0.000 1.241 70 I HN 0.380 nan 8.210 nan 0.000 0.469 71 S N 5.987 121.620 115.700 -0.111 0.000 2.566 71 S HA 0.565 5.035 4.470 0.000 0.000 0.324 71 S C -0.488 174.051 174.600 -0.100 0.000 1.081 71 S CA -0.373 57.776 58.200 -0.086 0.000 1.105 71 S CB 0.964 64.133 63.200 -0.052 0.000 0.981 71 S HN 0.255 nan 8.310 nan 0.000 0.464 72 V N 6.459 126.342 119.914 -0.052 0.000 2.368 72 V HA 0.317 4.437 4.120 0.000 0.000 0.266 72 V C -0.079 175.990 176.094 -0.041 0.000 1.045 72 V CA -0.672 61.614 62.300 -0.023 0.000 0.899 72 V CB 0.383 32.239 31.823 0.055 0.000 1.006 72 V HN 0.862 nan 8.190 nan 0.000 0.470 73 N N 4.220 122.889 118.700 -0.052 0.000 2.419 73 N HA 0.670 5.411 4.740 0.000 0.000 0.277 73 N C 0.747 176.237 175.510 -0.033 0.000 1.006 73 N CA 0.308 53.333 53.050 -0.041 0.000 0.923 73 N CB 1.754 40.212 38.487 -0.049 0.000 1.140 73 N HN 0.950 nan 8.380 nan 0.000 0.488 74 G N 1.509 110.296 108.800 -0.022 0.000 2.527 74 G HA2 -0.363 3.598 3.960 0.000 0.000 0.262 74 G HA3 -0.363 3.598 3.960 0.000 0.000 0.262 74 G C 1.012 175.929 174.900 0.029 0.000 1.153 74 G CA 0.152 45.257 45.100 0.007 0.000 0.954 74 G HN 0.703 nan 8.290 nan 0.000 0.552 75 A N -0.081 122.779 122.820 0.066 0.000 1.927 75 A HA 0.168 4.488 4.320 0.000 0.000 0.220 75 A C 3.040 180.647 177.584 0.039 0.000 1.185 75 A CA 4.048 56.154 52.037 0.115 0.000 0.639 75 A CB -1.174 17.852 19.000 0.042 0.000 0.820 75 A HN 2.393 nan 8.150 nan 0.000 0.451 76 A N -0.441 122.339 122.820 -0.067 0.000 2.019 76 A HA 0.183 4.503 4.320 0.000 0.000 0.219 76 A C 2.374 179.802 177.584 -0.260 0.000 1.164 76 A CA 1.825 53.711 52.037 -0.251 0.000 0.644 76 A CB -0.866 nan 19.000 nan 0.000 0.805 76 A HN 1.191 nan 8.150 nan 0.000 0.449 77 A N -1.167 121.573 122.820 -0.132 0.000 2.125 77 A HA -0.188 4.132 4.320 0.000 0.000 0.219 77 A C 1.760 179.227 177.584 -0.194 0.000 1.156 77 A CA 1.251 53.197 52.037 -0.151 0.000 0.671 77 A CB -0.967 17.948 19.000 -0.142 0.000 0.794 77 A HN 0.699 nan 8.150 nan 0.000 0.459 78 H N -1.849 117.120 119.070 -0.170 0.000 2.560 78 H HA -0.057 4.499 4.556 0.000 0.000 0.283 78 H C 1.009 176.227 175.328 -0.183 0.000 1.028 78 H CA 1.301 57.259 56.048 -0.150 0.000 1.221 78 H CB 0.089 29.770 29.762 -0.135 0.000 1.363 78 H HN 0.567 nan 8.280 nan 0.000 0.594 79 C N -0.219 118.966 119.300 -0.192 0.000 3.491 79 C HA 0.646 5.106 4.460 0.000 0.000 0.298 79 C C 0.939 175.890 174.990 -0.065 0.000 1.424 79 C CA -0.107 58.772 59.018 -0.232 0.000 1.772 79 C CB 0.031 27.313 27.740 -0.764 0.000 2.447 79 C HN 0.489 nan 8.230 nan 0.000 0.670 80 A N 0.339 123.125 122.820 -0.057 0.000 2.513 80 A HA 0.703 5.024 4.320 0.000 0.000 0.296 80 A C -0.689 176.872 177.584 -0.039 0.000 1.052 80 A CA 0.017 52.063 52.037 0.014 0.000 0.714 80 A CB 0.851 19.907 19.000 0.093 0.000 1.279 80 A HN 0.122 nan 8.150 nan 0.000 0.397 81 S N 0.203 115.882 115.700 -0.036 0.000 2.621 81 S HA 0.610 5.080 4.470 0.000 0.000 0.302 81 S C 0.137 174.688 174.600 -0.081 0.000 1.093 81 S CA -0.606 57.554 58.200 -0.067 0.000 1.017 81 S CB 1.680 64.851 63.200 -0.047 0.000 1.077 81 S HN 0.873 nan 8.310 nan 0.000 0.517 82 V N 2.319 122.150 119.914 -0.138 0.000 2.617 82 V HA 0.328 4.448 4.120 0.000 0.000 0.304 82 V C 1.501 177.557 176.094 -0.063 0.000 1.040 82 V CA 1.692 63.900 62.300 -0.154 0.000 1.149 82 V CB -0.149 31.486 31.823 -0.312 0.000 0.914 82 V HN 1.311 nan 8.190 nan 0.000 0.487 83 G N 3.718 112.494 108.800 -0.041 0.000 2.213 83 G HA2 -0.187 3.774 3.960 0.000 0.000 0.236 83 G HA3 -0.187 3.774 3.960 0.000 0.000 0.236 83 G C -0.048 174.841 174.900 -0.019 0.000 0.991 83 G CA 0.014 45.103 45.100 -0.017 0.000 0.629 83 G HN 0.676 nan 8.290 nan 0.000 0.517 84 D N 1.029 121.415 120.400 -0.023 0.000 2.399 84 D HA 0.434 5.074 4.640 0.000 0.000 0.241 84 D C 0.858 177.143 176.300 -0.026 0.000 1.133 84 D CA 0.039 54.031 54.000 -0.012 0.000 0.890 84 D CB 0.680 41.482 40.800 0.002 0.000 1.201 84 D HN 0.131 nan 8.370 nan 0.000 0.432 85 I N 2.478 123.035 120.570 -0.022 0.000 2.331 85 I HA 0.217 4.388 4.170 0.000 0.000 0.292 85 I C 0.425 176.522 176.117 -0.033 0.000 0.998 85 I CA -0.669 60.604 61.300 -0.045 0.000 1.267 85 I CB 0.666 38.641 38.000 -0.041 0.000 1.386 85 I HN 0.091 nan 8.210 nan 0.000 0.476 86 V N 5.169 125.043 119.914 -0.067 0.000 3.102 86 V HA 0.693 4.814 4.120 0.000 0.000 0.312 86 V C -0.522 175.519 176.094 -0.088 0.000 1.135 86 V CA -0.897 61.374 62.300 -0.048 0.000 1.022 86 V CB 2.579 34.369 31.823 -0.055 0.000 1.056 86 V HN 0.451 nan 8.190 nan 0.000 0.436 87 I N 2.348 122.893 120.570 -0.041 0.000 2.404 87 I HA 0.550 4.720 4.170 0.000 0.000 0.293 87 I C -0.555 175.414 176.117 -0.246 0.000 0.992 87 I CA -0.394 60.867 61.300 -0.066 0.000 1.149 87 I CB 1.782 39.874 38.000 0.154 0.000 1.315 87 I HN 0.499 nan 8.210 nan 0.000 0.446 88 I N 5.577 125.986 120.570 -0.269 0.000 2.406 88 I HA 0.709 4.880 4.170 0.000 0.000 0.290 88 I C -0.197 175.708 176.117 -0.353 0.000 0.999 88 I CA -0.441 60.648 61.300 -0.351 0.000 1.124 88 I CB 1.756 39.609 38.000 -0.246 0.000 1.289 88 I HN 0.623 nan 8.210 nan 0.000 0.441 89 A N 4.423 126.957 122.820 -0.476 0.000 2.414 89 A HA 0.826 5.146 4.320 0.000 0.000 0.306 89 A C -0.540 176.866 177.584 -0.296 0.000 1.054 89 A CA -0.528 51.252 52.037 -0.428 0.000 0.724 89 A CB 1.931 20.578 19.000 -0.590 0.000 1.267 89 A HN 0.678 nan 8.150 nan 0.000 0.418 90 S N 0.699 116.226 115.700 -0.289 0.000 2.566 90 S HA 0.914 5.384 4.470 0.000 0.000 0.298 90 S C -1.043 173.360 174.600 -0.330 0.000 1.083 90 S CA -0.466 57.648 58.200 -0.145 0.000 0.978 90 S CB 0.968 64.127 63.200 -0.068 0.000 1.073 90 S HN 0.534 nan 8.310 nan 0.000 0.491 91 F N 0.720 120.660 119.950 -0.016 0.000 2.563 91 F HA 0.700 5.228 4.527 0.000 0.000 0.316 91 F C 0.025 175.798 175.800 -0.045 0.000 1.076 91 F CA -0.734 57.262 58.000 -0.006 0.000 0.921 91 F CB 2.466 41.471 39.000 0.010 0.000 1.209 91 F HN 0.698 nan 8.300 nan 0.000 0.462 92 V N -1.400 118.550 119.914 0.059 0.000 3.074 92 V HA 0.907 5.027 4.120 0.000 0.000 0.314 92 V C -0.501 175.538 176.094 -0.090 0.000 1.117 92 V CA -0.896 61.365 62.300 -0.064 0.000 1.014 92 V CB 1.460 33.157 31.823 -0.210 0.000 1.057 92 V HN 0.828 nan 8.190 nan 0.000 0.438 93 T N 1.009 115.501 114.554 -0.103 0.000 2.925 93 T HA 0.874 5.225 4.350 0.000 0.000 0.285 93 T C -0.434 174.174 174.700 -0.153 0.000 1.021 93 T CA -0.588 61.450 62.100 -0.103 0.000 1.042 93 T CB 1.629 70.464 68.868 -0.055 0.000 1.037 93 T HN 1.650 nan 8.240 nan 0.000 0.481 94 M N -0.756 118.762 119.600 -0.136 0.000 2.732 94 M HA 0.589 5.069 4.480 0.000 0.000 0.272 94 M C -3.360 172.898 176.300 -0.070 0.000 1.203 94 M CA -2.216 53.011 55.300 -0.123 0.000 0.841 94 M CB 1.285 33.769 32.600 -0.193 0.000 1.685 94 M HN 0.249 nan 8.290 nan 0.000 0.492 95 P HA 0.121 nan 4.420 nan 0.000 0.269 95 P C -0.364 176.931 177.300 -0.008 0.000 1.215 95 P CA 0.230 63.318 63.100 -0.021 0.000 0.780 95 P CB 0.480 32.173 31.700 -0.012 0.000 0.898 96 D N 1.146 121.547 120.400 0.002 0.000 2.133 96 D HA -0.263 4.377 4.640 0.000 0.000 0.192 96 D C 1.588 177.903 176.300 0.026 0.000 1.001 96 D CA 1.455 55.464 54.000 0.015 0.000 0.844 96 D CB -0.195 40.614 40.800 0.014 0.000 0.944 96 D HN 0.437 nan 8.370 nan 0.000 0.447 97 E N 0.110 120.323 120.200 0.022 0.000 2.085 97 E HA -0.240 4.111 4.350 0.000 0.000 0.194 97 E C 1.889 178.516 176.600 0.045 0.000 0.994 97 E CA 1.202 57.620 56.400 0.030 0.000 0.801 97 E CB -0.039 29.675 29.700 0.023 0.000 0.743 97 E HN 0.537 nan 8.360 nan 0.000 0.453 98 E N -0.224 120.003 120.200 0.044 0.000 2.112 98 E HA -0.071 4.280 4.350 0.000 0.000 0.190 98 E C 2.011 178.682 176.600 0.118 0.000 0.979 98 E CA 0.640 57.084 56.400 0.073 0.000 0.814 98 E CB -0.060 29.668 29.700 0.047 0.000 0.762 98 E HN 0.272 nan 8.360 nan 0.000 0.460 99 A N 1.558 124.426 122.820 0.080 0.000 1.972 99 A HA -0.188 4.132 4.320 0.000 0.000 0.219 99 A C 1.996 179.674 177.584 0.157 0.000 1.169 99 A CA 1.086 53.192 52.037 0.115 0.000 0.635 99 A CB -0.392 18.638 19.000 0.050 0.000 0.810 99 A HN 0.077 nan 8.150 nan 0.000 0.446 100 R N -0.646 119.919 120.500 0.108 0.000 2.159 100 R HA -0.100 4.241 4.340 0.000 0.000 0.237 100 R C 1.486 177.845 176.300 0.098 0.000 1.131 100 R CA 1.697 57.851 56.100 0.091 0.000 0.982 100 R CB -0.299 30.038 30.300 0.061 0.000 0.868 100 R HN 0.726 nan 8.270 nan 0.000 0.453 101 T N -4.156 110.472 114.554 0.123 0.000 3.084 101 T HA 0.039 4.389 4.350 0.000 0.000 0.270 101 T C 0.140 174.912 174.700 0.120 0.000 1.008 101 T CA -0.652 61.505 62.100 0.095 0.000 0.900 101 T CB 0.001 68.911 68.868 0.070 0.000 1.084 101 T HN 0.253 nan 8.240 nan 0.000 0.538 102 W N 3.107 124.413 121.300 0.009 0.000 2.223 102 W HA 0.308 4.968 4.660 0.000 0.000 0.334 102 W C -0.858 175.661 176.519 0.001 0.000 1.334 102 W CA -0.286 57.062 57.345 0.005 0.000 1.246 102 W CB 0.453 29.919 29.460 0.011 0.000 1.184 102 W HN 0.104 nan 8.180 nan 0.000 0.563 103 R N 6.820 126.640 120.500 -1.134 0.000 2.439 103 R HA 0.328 4.668 4.340 0.000 0.000 0.310 103 R C -2.105 173.487 176.300 -1.180 0.000 0.955 103 R CA -1.700 53.892 56.100 -0.847 0.000 0.853 103 R CB 1.814 31.803 30.300 -0.519 0.000 1.171 103 R HN 0.267 nan 8.270 nan 0.000 0.449 104 P HA 0.061 nan 4.420 nan 0.000 0.274 104 P C -0.947 176.207 177.300 -0.243 0.000 1.246 104 P CA -0.512 62.420 63.100 -0.280 0.000 0.795 104 P CB 0.705 32.366 31.700 -0.064 0.000 1.006 105 N N 0.322 118.940 118.700 -0.137 0.000 2.414 105 N HA 0.278 5.018 4.740 0.000 0.000 0.256 105 N C -0.739 174.686 175.510 -0.141 0.000 1.029 105 N CA -0.223 52.753 53.050 -0.123 0.000 0.948 105 N CB 0.990 39.438 38.487 -0.065 0.000 1.102 105 N HN 0.127 nan 8.380 nan 0.000 0.496 106 V N 1.041 120.842 119.914 -0.187 0.000 2.540 106 V HA 0.661 4.782 4.120 0.000 0.000 0.302 106 V C -0.046 175.805 176.094 -0.406 0.000 1.035 106 V CA -1.044 61.063 62.300 -0.322 0.000 0.873 106 V CB 1.577 33.129 31.823 -0.451 0.000 0.992 106 V HN 0.701 nan 8.190 nan 0.000 0.428 107 A N 4.349 126.929 122.820 -0.400 0.000 2.304 107 A HA 0.862 5.183 4.320 0.000 0.000 0.323 107 A C -1.327 175.888 177.584 -0.614 0.000 1.195 107 A CA -0.370 51.395 52.037 -0.454 0.000 0.826 107 A CB 0.572 19.377 19.000 -0.325 0.000 1.184 107 A HN 0.708 nan 8.150 nan 0.000 0.496 108 Y N 0.569 120.634 120.300 -0.392 0.000 2.420 108 Y HA 0.686 5.237 4.550 0.000 0.000 0.334 108 Y C -0.424 175.128 175.900 -0.580 0.000 1.094 108 Y CA -0.433 57.533 58.100 -0.222 0.000 1.126 108 Y CB 1.631 40.034 38.460 -0.095 0.000 1.217 108 Y HN 0.597 nan 8.280 nan 0.000 0.462 109 F N 0.474 120.485 119.950 0.101 0.000 2.593 109 F HA 0.544 5.072 4.527 0.000 0.000 0.320 109 F C -0.235 175.576 175.800 0.020 0.000 1.060 109 F CA -1.093 56.898 58.000 -0.016 0.000 0.940 109 F CB 2.152 41.071 39.000 -0.135 0.000 1.268 109 F HN 0.502 nan 8.300 nan 0.000 0.475 110 E N 0.271 120.578 120.200 0.179 0.000 2.416 110 E HA 0.667 5.017 4.350 0.000 0.000 0.273 110 E C 0.288 176.950 176.600 0.105 0.000 0.935 110 E CA -0.753 55.713 56.400 0.110 0.000 0.784 110 E CB 2.000 31.739 29.700 0.065 0.000 1.301 110 E HN 0.830 nan 8.360 nan 0.000 0.454 111 G N 2.365 111.209 108.800 0.073 0.000 2.634 111 G HA2 -0.393 3.567 3.960 0.000 0.000 0.309 111 G HA3 -0.393 3.567 3.960 0.000 0.000 0.309 111 G C -0.050 174.889 174.900 0.065 0.000 1.265 111 G CA 0.843 45.981 45.100 0.063 0.000 0.998 111 G HN 0.927 nan 8.290 nan 0.000 0.551 112 D N 1.236 121.679 120.400 0.072 0.000 2.564 112 D HA 0.395 5.035 4.640 0.000 0.000 0.226 112 D C 0.892 177.255 176.300 0.106 0.000 1.149 112 D CA 0.196 54.238 54.000 0.070 0.000 0.994 112 D CB -0.874 39.965 40.800 0.065 0.000 1.029 112 D HN 0.486 nan 8.370 nan 0.000 0.517 113 N N 0.943 119.695 118.700 0.087 0.000 2.708 113 N HA -0.230 4.510 4.740 0.000 0.000 0.249 113 N C -0.557 175.151 175.510 0.329 0.000 1.097 113 N CA 1.282 54.398 53.050 0.111 0.000 0.710 113 N CB -1.872 36.662 38.487 0.078 0.000 1.032 113 N HN 0.767 nan 8.380 nan 0.000 0.551 114 E N 0.179 120.534 120.200 0.258 0.000 2.180 114 E HA 0.397 4.747 4.350 0.000 0.000 0.283 114 E C 0.455 177.139 176.600 0.140 0.000 1.061 114 E CA -0.418 56.108 56.400 0.210 0.000 0.861 114 E CB 0.504 30.279 29.700 0.124 0.000 1.056 114 E HN 0.372 nan 8.360 nan 0.000 0.407 115 M N 3.241 122.885 119.600 0.072 0.000 2.188 115 M HA 0.218 4.698 4.480 0.000 0.000 0.354 115 M C 0.185 176.393 176.300 -0.154 0.000 1.342 115 M CA -0.150 54.994 55.300 -0.260 0.000 1.117 115 M CB 0.526 33.005 32.600 -0.201 0.000 1.670 115 M HN 0.482 nan 8.290 nan 0.000 0.466 116 K N 0.000 120.282 120.400 -0.197 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 116 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543