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 2qea_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADLTHEFWDR LEDVRSGXLG IKGQGRLIPX SPQTDDXXPG AIWFITAKGT DATA SEQUENCE DLAKGVAAGP QPAQFVVSDD GEGLYADLDG TLERSTDREA LDEFWSFVAD DATA SEQUENCE AWFDGGQHDP DVCLLKFTPA SGEISITEGG GARFLYEIAK AHLTDETPDX DATA SEQUENCE GEQATVTF 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 0.000 177.639 177.584 0.091 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 D N 0.711 121.153 120.400 0.071 0.000 2.144 3 D HA -0.093 4.547 4.640 0.000 0.000 0.199 3 D C 1.811 178.196 176.300 0.142 0.000 0.984 3 D CA 1.382 55.441 54.000 0.099 0.000 0.834 3 D CB -0.136 40.699 40.800 0.059 0.000 0.955 3 D HN 0.480 nan 8.370 nan 0.000 0.465 4 L N 0.498 121.776 121.223 0.092 0.000 2.093 4 L HA -0.153 4.187 4.340 0.000 0.000 0.208 4 L C 2.052 178.990 176.870 0.113 0.000 1.085 4 L CA 1.190 56.080 54.840 0.083 0.000 0.755 4 L CB -0.258 41.814 42.059 0.021 0.000 0.904 4 L HN 0.014 nan 8.230 nan 0.000 0.435 5 T N -1.887 112.722 114.554 0.090 0.000 2.737 5 T HA -0.251 4.099 4.350 0.000 0.000 0.265 5 T C 1.826 176.770 174.700 0.406 0.000 1.038 5 T CA 1.389 63.575 62.100 0.143 0.000 1.144 5 T CB -0.445 68.477 68.868 0.090 0.000 0.866 5 T HN 0.478 nan 8.240 nan 0.000 0.434 6 H N 0.958 120.198 119.070 0.284 0.000 2.387 6 H HA -0.062 4.494 4.556 0.000 0.000 0.299 6 H C 2.353 177.841 175.328 0.266 0.000 1.090 6 H CA 1.826 58.056 56.048 0.304 0.000 1.332 6 H CB 0.034 29.908 29.762 0.187 0.000 1.386 6 H HN 0.319 nan 8.280 nan 0.000 0.516 7 E N 0.155 120.528 120.200 0.289 0.000 2.150 7 E HA -0.140 4.210 4.350 0.000 0.000 0.193 7 E C 2.166 178.845 176.600 0.132 0.000 0.985 7 E CA 0.904 57.416 56.400 0.187 0.000 0.814 7 E CB -0.604 29.200 29.700 0.173 0.000 0.752 7 E HN 0.431 nan 8.360 nan 0.000 0.466 8 F N -0.726 119.238 119.950 0.022 0.000 2.075 8 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 8 F C 1.600 177.349 175.800 -0.085 0.000 1.113 8 F CA 1.878 59.836 58.000 -0.070 0.000 1.218 8 F CB -0.661 38.255 39.000 -0.140 0.000 0.984 8 F HN 0.086 nan 8.300 nan 0.000 0.472 9 W N 0.759 122.041 121.300 -0.030 0.000 2.363 9 W HA -0.164 4.496 4.660 0.000 0.000 0.296 9 W C 2.378 178.768 176.519 -0.215 0.000 1.212 9 W CA 1.230 58.473 57.345 -0.169 0.000 1.260 9 W CB -0.673 28.805 29.460 0.030 0.000 1.131 9 W HN 0.124 nan 8.180 nan 0.000 0.530 10 D N -0.036 120.370 120.400 0.010 0.000 2.117 10 D HA -0.144 4.496 4.640 0.000 0.000 0.197 10 D C 2.054 178.324 176.300 -0.049 0.000 0.987 10 D CA 1.412 55.386 54.000 -0.043 0.000 0.829 10 D CB 0.002 40.764 40.800 -0.063 0.000 0.961 10 D HN 0.013 nan 8.370 nan 0.000 0.460 11 R N -0.581 119.865 120.500 -0.090 0.000 2.161 11 R HA 0.033 4.373 4.340 0.000 0.000 0.213 11 R C 2.116 178.312 176.300 -0.173 0.000 1.055 11 R CA 0.251 56.284 56.100 -0.110 0.000 0.996 11 R CB -0.251 29.990 30.300 -0.098 0.000 0.901 11 R HN 0.212 nan 8.270 nan 0.000 0.456 12 L N 1.885 122.925 121.223 -0.305 0.000 2.131 12 L HA -0.152 4.188 4.340 0.000 0.000 0.210 12 L C 2.001 178.791 176.870 -0.134 0.000 1.092 12 L CA 1.778 56.423 54.840 -0.325 0.000 0.759 12 L CB -0.416 41.262 42.059 -0.635 0.000 0.903 12 L HN 0.135 nan 8.230 nan 0.000 0.435 13 E N -0.823 119.336 120.200 -0.069 0.000 2.160 13 E HA -0.238 4.112 4.350 0.000 0.000 0.195 13 E C 0.811 177.401 176.600 -0.017 0.000 0.991 13 E CA 1.439 57.833 56.400 -0.011 0.000 0.810 13 E CB 0.087 29.797 29.700 0.018 0.000 0.742 13 E HN 0.559 nan 8.360 nan 0.000 0.466 14 D N -0.524 119.855 120.400 -0.035 0.000 2.349 14 D HA 0.046 4.686 4.640 0.000 0.000 0.214 14 D C -0.555 175.723 176.300 -0.036 0.000 1.063 14 D CA 0.048 54.031 54.000 -0.028 0.000 0.847 14 D CB 0.726 41.510 40.800 -0.028 0.000 0.933 14 D HN -0.056 nan 8.370 nan 0.000 0.513 15 V N 1.356 121.240 119.914 -0.050 0.000 2.439 15 V HA 0.250 4.370 4.120 0.000 0.000 0.271 15 V C 1.770 177.861 176.094 -0.006 0.000 1.040 15 V CA 0.195 62.469 62.300 -0.044 0.000 1.002 15 V CB 0.787 32.573 31.823 -0.062 0.000 1.000 15 V HN 0.151 nan 8.190 nan 0.000 0.477 16 R N 3.620 124.121 120.500 0.002 0.000 2.115 16 R HA 0.134 4.474 4.340 0.000 0.000 0.226 16 R C 0.996 177.328 176.300 0.053 0.000 1.100 16 R CA 1.375 57.489 56.100 0.024 0.000 0.980 16 R CB -0.265 30.048 30.300 0.022 0.000 0.875 16 R HN 0.652 nan 8.270 nan 0.000 0.445 17 S N -2.458 113.272 115.700 0.051 0.000 2.595 17 S HA 0.787 5.257 4.470 0.000 0.000 0.281 17 S C -0.185 174.461 174.600 0.076 0.000 1.117 17 S CA -0.293 57.955 58.200 0.079 0.000 0.873 17 S CB 2.148 65.370 63.200 0.037 0.000 1.108 17 S HN 0.912 nan 8.310 nan 0.000 0.477 21 G N 2.787 111.524 108.800 -0.105 0.000 2.519 21 G HA2 0.516 4.476 3.960 0.000 0.000 0.292 21 G HA3 0.516 4.476 3.960 0.000 0.000 0.292 21 G C -1.832 173.058 174.900 -0.015 0.000 1.507 21 G CA -0.690 44.372 45.100 -0.063 0.000 0.806 21 G HN 0.632 nan 8.290 nan 0.000 0.523 22 I N 1.137 121.702 120.570 -0.009 0.000 2.395 22 I HA 0.232 4.402 4.170 0.000 0.000 0.289 22 I C 0.632 176.758 176.117 0.015 0.000 1.023 22 I CA -0.597 60.712 61.300 0.014 0.000 1.350 22 I CB 1.461 39.463 38.000 0.004 0.000 1.409 22 I HN 0.248 nan 8.210 nan 0.000 0.507 23 K N 4.244 124.660 120.400 0.028 0.000 2.451 23 K HA 0.155 4.475 4.320 0.000 0.000 0.280 23 K C 1.015 177.622 176.600 0.011 0.000 1.020 23 K CA 0.695 56.995 56.287 0.022 0.000 1.008 23 K CB 0.343 32.860 32.500 0.028 0.000 0.917 23 K HN 0.997 nan 8.250 nan 0.000 0.478 24 G N 2.557 111.361 108.800 0.006 0.000 2.155 24 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 24 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 24 G C -0.242 174.657 174.900 -0.000 0.000 0.983 24 G CA 0.062 45.163 45.100 0.003 0.000 0.676 24 G HN 0.621 nan 8.290 nan 0.000 0.528 25 Q N -0.476 119.322 119.800 -0.003 0.000 2.414 25 Q HA 0.516 4.856 4.340 0.000 0.000 0.256 25 Q C 0.749 176.742 176.000 -0.011 0.000 0.974 25 Q CA -0.106 55.694 55.803 -0.006 0.000 0.723 25 Q CB 1.636 30.371 28.738 -0.005 0.000 1.281 25 Q HN 1.520 nan 8.270 nan 0.000 0.470 26 G N 2.561 111.354 108.800 -0.012 0.000 2.601 26 G HA2 -0.306 3.654 3.960 0.000 0.000 0.261 26 G HA3 -0.306 3.654 3.960 0.000 0.000 0.261 26 G C -0.450 174.438 174.900 -0.019 0.000 1.289 26 G CA -0.403 44.687 45.100 -0.016 0.000 0.920 26 G HN 0.544 nan 8.290 nan 0.000 0.571 27 R N -1.230 119.255 120.500 -0.024 0.000 2.856 27 R HA 0.657 4.997 4.340 0.000 0.000 0.258 27 R C 0.258 176.535 176.300 -0.039 0.000 1.066 27 R CA -1.020 55.063 56.100 -0.028 0.000 1.045 27 R CB 0.915 31.199 30.300 -0.027 0.000 1.178 27 R HN 0.449 nan 8.270 nan 0.000 0.499 28 L N 2.626 123.823 121.223 -0.045 0.000 2.439 28 L HA 0.356 4.696 4.340 0.000 0.000 0.269 28 L C 0.346 177.178 176.870 -0.063 0.000 1.179 28 L CA -0.028 54.776 54.840 -0.060 0.000 0.828 28 L CB 0.227 42.244 42.059 -0.070 0.000 1.106 28 L HN 0.514 nan 8.230 nan 0.000 0.467 29 I N -0.012 120.513 120.570 -0.075 0.000 2.828 29 I HA 0.650 4.820 4.170 0.000 0.000 0.302 29 I C -2.435 173.638 176.117 -0.074 0.000 1.101 29 I CA -2.253 59.003 61.300 -0.072 0.000 1.031 29 I CB 1.931 39.885 38.000 -0.076 0.000 1.231 29 I HN 0.335 nan 8.210 nan 0.000 0.427 33 P HA 0.319 nan 4.420 nan 0.000 0.276 33 P C -1.205 175.874 177.300 -0.368 0.000 1.230 33 P CA -0.349 62.443 63.100 -0.513 0.000 0.776 33 P CB 0.626 32.202 31.700 -0.207 0.000 0.888 34 Q N 1.668 121.144 119.800 -0.541 0.000 2.330 34 Q HA 0.529 4.869 4.340 0.000 0.000 0.269 34 Q C -0.136 175.537 176.000 -0.545 0.000 1.022 34 Q CA -0.310 55.224 55.803 -0.449 0.000 0.796 34 Q CB 2.422 30.828 28.738 -0.554 0.000 1.271 34 Q HN 0.564 nan 8.270 nan 0.000 0.450 35 T N -2.006 112.431 114.554 -0.195 0.000 2.916 35 T HA 0.882 5.232 4.350 0.000 0.000 0.305 35 T C -0.557 174.295 174.700 0.252 0.000 1.119 35 T CA -0.107 62.015 62.100 0.036 0.000 1.008 35 T CB 2.017 70.972 68.868 0.145 0.000 1.129 35 T HN 0.623 nan 8.240 nan 0.000 0.480 36 D N 0.851 121.439 120.400 0.313 0.000 2.792 36 D HA 0.651 5.291 4.640 0.000 0.000 0.335 36 D C -1.769 174.587 176.300 0.094 0.000 1.353 36 D CA -0.243 53.874 54.000 0.195 0.000 0.839 36 D CB 1.148 42.058 40.800 0.184 0.000 1.396 36 D HN 1.058 nan 8.370 nan 0.000 0.479 41 G N -0.960 107.357 108.800 -0.805 0.000 3.967 41 G HA2 0.484 4.444 3.960 0.000 0.000 0.210 41 G HA3 0.484 4.444 3.960 0.000 0.000 0.210 41 G C -0.292 174.518 174.900 -0.150 0.000 1.127 41 G CA 1.007 45.915 45.100 -0.319 0.000 0.887 41 G HN 1.063 nan 8.290 nan 0.000 0.367 42 A N -0.266 122.479 122.820 -0.124 0.000 2.527 42 A HA 0.852 5.172 4.320 0.000 0.000 0.293 42 A C -1.124 176.431 177.584 -0.049 0.000 1.117 42 A CA -0.627 51.343 52.037 -0.112 0.000 0.723 42 A CB 1.167 19.877 19.000 -0.484 0.000 1.313 42 A HN 0.608 nan 8.150 nan 0.000 0.411 43 I N 0.592 121.078 120.570 -0.140 0.000 2.354 43 I HA 0.365 4.535 4.170 0.000 0.000 0.292 43 I C -1.188 174.523 176.117 -0.677 0.000 0.989 43 I CA -0.187 60.941 61.300 -0.286 0.000 1.188 43 I CB 1.259 39.094 38.000 -0.275 0.000 1.342 43 I HN 0.668 nan 8.210 nan 0.000 0.457 44 W N 6.051 126.870 121.300 -0.802 0.000 2.606 44 W HA 0.629 5.289 4.660 -0.000 0.000 0.332 44 W C -0.874 175.089 176.519 -0.926 0.000 1.052 44 W CA -0.367 56.561 57.345 -0.695 0.000 1.223 44 W CB 1.190 30.173 29.460 -0.795 0.000 1.383 44 W HN 0.129 nan 8.180 nan 0.000 0.524 45 F N 2.703 122.681 119.950 0.047 0.000 2.578 45 F HA 0.576 5.103 4.527 -0.000 0.000 0.311 45 F C -0.203 175.643 175.800 0.076 0.000 1.094 45 F CA -1.144 56.861 58.000 0.008 0.000 0.923 45 F CB 1.259 40.222 39.000 -0.062 0.000 1.230 45 F HN -0.066 nan 8.300 nan 0.000 0.450 46 I N 1.887 122.606 120.570 0.248 0.000 2.354 46 I HA 0.551 4.721 4.170 0.000 0.000 0.292 46 I C -0.065 176.157 176.117 0.176 0.000 0.989 46 I CA -0.152 61.261 61.300 0.189 0.000 1.188 46 I CB 1.924 40.023 38.000 0.164 0.000 1.342 46 I HN 0.650 nan 8.210 nan 0.000 0.457 47 T N 4.093 118.735 114.554 0.146 0.000 2.762 47 T HA 0.710 5.060 4.350 0.000 0.000 0.301 47 T C -1.164 173.703 174.700 0.279 0.000 1.299 47 T CA -0.438 61.782 62.100 0.201 0.000 1.005 47 T CB 1.619 70.544 68.868 0.096 0.000 1.377 47 T HN 0.606 nan 8.240 nan 0.000 0.504 48 A N 1.563 124.598 122.820 0.358 0.000 2.340 48 A HA 0.505 4.825 4.320 0.000 0.000 0.268 48 A C 1.150 178.839 177.584 0.175 0.000 1.100 48 A CA -0.270 51.987 52.037 0.366 0.000 0.803 48 A CB 0.352 19.513 19.000 0.268 0.000 1.043 48 A HN 0.945 nan 8.150 nan 0.000 0.488 49 K N 1.786 122.279 120.400 0.155 0.000 2.148 49 K HA -0.100 4.220 4.320 0.000 0.000 0.204 49 K C 1.815 178.458 176.600 0.072 0.000 1.050 49 K CA 1.368 57.710 56.287 0.092 0.000 0.942 49 K CB -0.045 32.504 32.500 0.081 0.000 0.724 49 K HN 0.827 nan 8.250 nan 0.000 0.446 50 G N 1.688 110.536 108.800 0.079 0.000 2.679 50 G HA2 -0.143 3.817 3.960 0.000 0.000 0.212 50 G HA3 -0.143 3.817 3.960 0.000 0.000 0.212 50 G C 0.687 175.608 174.900 0.036 0.000 1.137 50 G CA 0.522 45.654 45.100 0.053 0.000 0.787 50 G HN 0.370 nan 8.290 nan 0.000 0.534 51 T N -1.939 112.637 114.554 0.036 0.000 2.813 51 T HA 0.192 4.542 4.350 0.000 0.000 0.297 51 T C 0.832 175.534 174.700 0.004 0.000 1.036 51 T CA -0.125 61.982 62.100 0.012 0.000 1.044 51 T CB 1.318 70.189 68.868 0.004 0.000 0.993 51 T HN -0.060 nan 8.240 nan 0.000 0.535 52 D N 0.359 120.753 120.400 -0.009 0.000 2.144 52 D HA -0.034 4.606 4.640 0.000 0.000 0.200 52 D C 2.114 178.405 176.300 -0.015 0.000 0.978 52 D CA 0.884 54.877 54.000 -0.011 0.000 0.833 52 D CB -0.231 40.559 40.800 -0.017 0.000 0.961 52 D HN 0.485 nan 8.370 nan 0.000 0.470 53 L N 0.656 121.862 121.223 -0.027 0.000 2.046 53 L HA -0.133 4.207 4.340 0.000 0.000 0.208 53 L C 2.525 179.387 176.870 -0.015 0.000 1.077 53 L CA 1.075 55.894 54.840 -0.036 0.000 0.747 53 L CB -0.356 41.659 42.059 -0.074 0.000 0.896 53 L HN -0.020 nan 8.230 nan 0.000 0.432 54 A N 0.110 122.931 122.820 0.001 0.000 1.873 54 A HA -0.197 4.123 4.320 0.000 0.000 0.215 54 A C 2.316 179.910 177.584 0.017 0.000 1.186 54 A CA 1.539 53.587 52.037 0.019 0.000 0.616 54 A CB -0.310 18.712 19.000 0.037 0.000 0.823 54 A HN 0.292 nan 8.150 nan 0.000 0.442 55 K N -0.754 119.655 120.400 0.014 0.000 2.097 55 K HA -0.074 4.246 4.320 0.000 0.000 0.205 55 K C 2.054 178.659 176.600 0.008 0.000 1.050 55 K CA 0.953 57.247 56.287 0.013 0.000 0.938 55 K CB -0.390 32.118 32.500 0.012 0.000 0.718 55 K HN 0.471 nan 8.250 nan 0.000 0.442 56 G N 1.159 109.961 108.800 0.003 0.000 2.432 56 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 56 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 56 G C 1.320 176.221 174.900 0.003 0.000 1.135 56 G CA 1.100 46.200 45.100 0.001 0.000 0.767 56 G HN 0.292 nan 8.290 nan 0.000 0.550 57 V N -2.650 117.266 119.914 0.004 0.000 3.271 57 V HA 0.710 4.830 4.120 0.000 0.000 0.327 57 V C 2.077 178.177 176.094 0.010 0.000 1.389 57 V CA 0.490 62.794 62.300 0.006 0.000 1.156 57 V CB 0.066 31.893 31.823 0.006 0.000 1.103 57 V HN 0.276 nan 8.190 nan 0.000 0.453 58 A N 1.201 124.028 122.820 0.012 0.000 1.898 58 A HA 0.194 4.514 4.320 0.000 0.000 0.216 58 A C 2.410 180.001 177.584 0.012 0.000 1.181 58 A CA 1.931 53.976 52.037 0.014 0.000 0.620 58 A CB -0.686 18.324 19.000 0.015 0.000 0.819 58 A HN 0.988 nan 8.150 nan 0.000 0.442 59 A N -1.355 121.470 122.820 0.009 0.000 1.898 59 A HA 0.430 4.750 4.320 0.000 0.000 0.216 59 A C 1.360 178.947 177.584 0.005 0.000 1.181 59 A CA 1.844 53.885 52.037 0.007 0.000 0.620 59 A CB -0.624 18.379 19.000 0.005 0.000 0.819 59 A HN 1.616 nan 8.150 nan 0.000 0.442 60 G N -2.770 106.032 108.800 0.003 0.000 2.342 60 G HA2 0.442 4.402 3.960 0.000 0.000 0.297 60 G HA3 0.442 4.402 3.960 0.000 0.000 0.297 60 G C -3.503 171.394 174.900 -0.005 0.000 1.313 60 G CA -0.624 44.476 45.100 0.000 0.000 0.830 60 G HN -0.062 nan 8.290 nan 0.000 0.506 61 P HA 0.288 nan 4.420 nan 0.000 0.267 61 P C -0.768 176.521 177.300 -0.019 0.000 1.209 61 P CA 0.146 63.233 63.100 -0.023 0.000 0.763 61 P CB 0.851 32.529 31.700 -0.036 0.000 0.816 62 Q N 3.924 123.716 119.800 -0.014 0.000 2.345 62 Q HA 0.439 4.779 4.340 0.000 0.000 0.268 62 Q C -2.457 173.540 176.000 -0.004 0.000 1.054 62 Q CA -2.426 53.374 55.803 -0.006 0.000 0.835 62 Q CB 1.178 29.919 28.738 0.004 0.000 1.339 62 Q HN 0.262 nan 8.270 nan 0.000 0.447 63 P HA 0.204 nan 4.420 nan 0.000 0.271 63 P C -1.287 176.044 177.300 0.051 0.000 1.220 63 P CA 0.207 63.313 63.100 0.010 0.000 0.768 63 P CB 0.687 32.393 31.700 0.009 0.000 0.848 64 A N 2.846 125.732 122.820 0.110 0.000 2.532 64 A HA 0.676 4.996 4.320 0.000 0.000 0.290 64 A C -1.256 176.529 177.584 0.336 0.000 1.143 64 A CA -0.556 51.608 52.037 0.212 0.000 0.728 64 A CB 1.551 20.726 19.000 0.291 0.000 1.317 64 A HN 0.475 nan 8.150 nan 0.000 0.414 65 Q N -0.109 119.831 119.800 0.232 0.000 2.365 65 Q HA 0.678 5.018 4.340 0.000 0.000 0.269 65 Q C -2.268 173.731 176.000 -0.003 0.000 1.061 65 Q CA -0.526 55.376 55.803 0.165 0.000 0.816 65 Q CB 1.753 30.531 28.738 0.066 0.000 1.325 65 Q HN 0.685 nan 8.270 nan 0.000 0.446 66 F N 3.648 123.417 119.950 -0.301 0.000 2.562 66 F HA 0.513 5.040 4.527 0.000 0.000 0.319 66 F C -1.839 173.844 175.800 -0.194 0.000 1.154 66 F CA -0.620 57.089 58.000 -0.485 0.000 0.931 66 F CB 1.485 39.823 39.000 -1.104 0.000 1.198 66 F HN 0.302 nan 8.300 nan 0.000 0.444 67 V N 6.478 125.982 119.914 -0.684 0.000 2.495 67 V HA 0.654 4.774 4.120 0.000 0.000 0.298 67 V C -0.764 174.923 176.094 -0.679 0.000 1.031 67 V CA -0.832 61.174 62.300 -0.491 0.000 0.871 67 V CB 1.675 33.347 31.823 -0.252 0.000 0.988 67 V HN 0.577 nan 8.190 nan 0.000 0.432 68 V N 3.212 122.874 119.914 -0.420 0.000 2.604 68 V HA 0.680 4.800 4.120 0.000 0.000 0.305 68 V C -0.038 175.975 176.094 -0.136 0.000 1.043 68 V CA -0.294 61.819 62.300 -0.311 0.000 0.888 68 V CB 2.052 33.749 31.823 -0.209 0.000 0.995 68 V HN 0.866 nan 8.190 nan 0.000 0.429 69 S N 2.974 118.600 115.700 -0.123 0.000 2.413 69 S HA 0.271 4.741 4.470 0.000 0.000 0.170 69 S C -1.385 173.143 174.600 -0.120 0.000 1.294 69 S CA -0.572 57.619 58.200 -0.015 0.000 1.201 69 S CB 0.169 63.431 63.200 0.103 0.000 1.328 69 S HN 0.834 nan 8.310 nan 0.000 0.418 70 D N 2.643 122.826 120.400 -0.363 0.000 2.440 70 D HA 0.291 4.931 4.640 0.000 0.000 0.239 70 D C 0.204 176.297 176.300 -0.345 0.000 1.084 70 D CA -0.322 53.512 54.000 -0.276 0.000 0.843 70 D CB 1.592 42.252 40.800 -0.233 0.000 1.097 70 D HN 0.408 nan 8.370 nan 0.000 0.531 71 D N 2.485 122.820 120.400 -0.107 0.000 2.149 71 D HA -0.068 4.572 4.640 0.000 0.000 0.201 71 D C 1.961 178.236 176.300 -0.043 0.000 0.972 71 D CA 0.694 54.693 54.000 -0.001 0.000 0.835 71 D CB 0.028 40.861 40.800 0.055 0.000 0.966 71 D HN 0.642 nan 8.370 nan 0.000 0.476 72 G N 1.196 109.961 108.800 -0.058 0.000 2.446 72 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 72 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 72 G C 1.502 176.367 174.900 -0.057 0.000 1.168 72 G CA 0.637 45.707 45.100 -0.049 0.000 0.771 72 G HN 0.167 nan 8.290 nan 0.000 0.551 73 E N 0.113 120.257 120.200 -0.094 0.000 2.318 73 E HA 0.124 4.474 4.350 0.000 0.000 0.193 73 E C 1.816 178.352 176.600 -0.107 0.000 0.998 73 E CA 0.630 56.973 56.400 -0.096 0.000 0.859 73 E CB -0.205 29.423 29.700 -0.118 0.000 0.812 73 E HN 0.467 nan 8.360 nan 0.000 0.492 74 G N 1.949 110.647 108.800 -0.171 0.000 2.256 74 G HA2 -0.253 3.708 3.960 0.000 0.000 0.272 74 G HA3 -0.253 3.708 3.960 0.000 0.000 0.272 74 G C -0.369 174.373 174.900 -0.264 0.000 1.076 74 G CA 0.496 45.516 45.100 -0.134 0.000 0.882 74 G HN 0.175 nan 8.290 nan 0.000 0.497 75 L N 0.583 121.467 121.223 -0.565 0.000 2.325 75 L HA 0.845 5.185 4.340 0.000 0.000 0.281 75 L C -0.992 175.470 176.870 -0.679 0.000 1.004 75 L CA -1.989 52.616 54.840 -0.391 0.000 0.823 75 L CB 0.993 42.917 42.059 -0.224 0.000 1.236 75 L HN 0.157 nan 8.230 nan 0.000 0.415 76 Y N 4.339 124.663 120.300 0.040 0.000 2.346 76 Y HA 0.832 5.382 4.550 0.000 0.000 0.332 76 Y C 0.014 175.937 175.900 0.039 0.000 0.985 76 Y CA -0.654 57.456 58.100 0.017 0.000 1.112 76 Y CB 1.994 40.456 38.460 0.004 0.000 1.170 76 Y HN 0.772 nan 8.280 nan 0.000 0.447 77 A N 2.028 124.923 122.820 0.125 0.000 2.547 77 A HA 0.594 4.914 4.320 0.000 0.000 0.297 77 A C -2.014 175.578 177.584 0.014 0.000 1.056 77 A CA -0.686 51.406 52.037 0.090 0.000 0.688 77 A CB 1.593 20.697 19.000 0.173 0.000 1.282 77 A HN 0.562 nan 8.150 nan 0.000 0.400 78 D N 2.191 122.600 120.400 0.015 0.000 2.453 78 D HA 0.558 5.198 4.640 0.000 0.000 0.238 78 D C -1.061 175.264 176.300 0.042 0.000 1.088 78 D CA 0.034 54.034 54.000 0.000 0.000 0.854 78 D CB 0.594 41.396 40.800 0.003 0.000 1.076 78 D HN 0.425 nan 8.370 nan 0.000 0.533 79 L N 2.787 124.058 121.223 0.079 0.000 2.307 79 L HA 0.472 4.812 4.340 0.000 0.000 0.284 79 L C -0.013 177.014 176.870 0.262 0.000 1.023 79 L CA -0.998 53.948 54.840 0.177 0.000 0.810 79 L CB 1.728 43.946 42.059 0.264 0.000 1.231 79 L HN 0.185 nan 8.230 nan 0.000 0.423 80 D N 1.844 122.368 120.400 0.207 0.000 2.177 80 D HA 0.708 5.348 4.640 0.000 0.000 0.247 80 D C 0.186 176.553 176.300 0.112 0.000 1.063 80 D CA 0.093 54.202 54.000 0.182 0.000 0.867 80 D CB 2.331 43.188 40.800 0.096 0.000 1.168 80 D HN 0.728 nan 8.370 nan 0.000 0.445 81 G N 0.136 108.950 108.800 0.024 0.000 2.588 81 G HA2 0.491 4.451 3.960 0.000 0.000 0.281 81 G HA3 0.491 4.451 3.960 0.000 0.000 0.281 81 G C -1.407 173.287 174.900 -0.342 0.000 1.223 81 G CA -0.505 44.354 45.100 -0.402 0.000 0.871 81 G HN 0.323 nan 8.290 nan 0.000 0.492 82 T N 0.671 114.890 114.554 -0.558 0.000 2.879 82 T HA 0.554 4.904 4.350 0.000 0.000 0.290 82 T C -1.204 173.342 174.700 -0.258 0.000 0.993 82 T CA -0.244 61.687 62.100 -0.283 0.000 0.975 82 T CB 1.763 70.501 68.868 -0.215 0.000 0.981 82 T HN 0.538 nan 8.240 nan 0.000 0.439 83 L N 4.068 125.266 121.223 -0.042 0.000 2.309 83 L HA 0.732 5.072 4.340 0.000 0.000 0.282 83 L C -0.227 176.634 176.870 -0.016 0.000 1.036 83 L CA -0.109 54.755 54.840 0.039 0.000 0.806 83 L CB 0.758 42.886 42.059 0.115 0.000 1.220 83 L HN 0.834 nan 8.230 nan 0.000 0.429 84 E N 3.725 123.908 120.200 -0.028 0.000 2.392 84 E HA 0.382 4.732 4.350 0.000 0.000 0.279 84 E C -1.349 175.251 176.600 -0.000 0.000 0.964 84 E CA -1.102 55.284 56.400 -0.022 0.000 0.777 84 E CB 1.247 30.921 29.700 -0.044 0.000 1.249 84 E HN 0.554 nan 8.360 nan 0.000 0.449 85 R N 1.238 121.749 120.500 0.019 0.000 2.340 85 R HA 0.267 4.607 4.340 0.000 0.000 0.300 85 R C -0.892 175.445 176.300 0.063 0.000 1.069 85 R CA -0.057 56.071 56.100 0.047 0.000 0.984 85 R CB 1.221 31.545 30.300 0.041 0.000 1.003 85 R HN 0.512 nan 8.270 nan 0.000 0.459 86 S N 1.666 117.434 115.700 0.114 0.000 2.472 86 S HA 0.208 4.678 4.470 0.000 0.000 0.303 86 S C 0.259 174.947 174.600 0.147 0.000 1.099 86 S CA -0.666 57.635 58.200 0.167 0.000 1.077 86 S CB 1.415 64.822 63.200 0.345 0.000 1.031 86 S HN 0.723 nan 8.310 nan 0.000 0.487 87 T N 0.639 115.262 114.554 0.115 0.000 3.258 87 T HA 0.254 4.604 4.350 0.000 0.000 0.263 87 T C -0.266 174.478 174.700 0.073 0.000 0.983 87 T CA -0.563 61.584 62.100 0.079 0.000 0.907 87 T CB -0.229 68.671 68.868 0.054 0.000 1.096 87 T HN 0.466 nan 8.240 nan 0.000 0.556 88 D N 1.390 121.852 120.400 0.103 0.000 2.316 88 D HA 0.243 4.883 4.640 0.000 0.000 0.245 88 D C 1.263 177.564 176.300 0.002 0.000 1.171 88 D CA -0.740 53.298 54.000 0.063 0.000 0.856 88 D CB 1.005 41.868 40.800 0.105 0.000 1.090 88 D HN -0.066 nan 8.370 nan 0.000 0.476 89 R N 3.029 123.521 120.500 -0.013 0.000 2.075 89 R HA -0.075 4.265 4.340 0.000 0.000 0.232 89 R C 1.416 177.661 176.300 -0.092 0.000 1.126 89 R CA 0.872 56.953 56.100 -0.032 0.000 0.963 89 R CB -0.161 30.139 30.300 0.000 0.000 0.858 89 R HN 0.578 nan 8.270 nan 0.000 0.435 90 E N 0.825 120.960 120.200 -0.108 0.000 2.072 90 E HA -0.076 4.274 4.350 0.000 0.000 0.191 90 E C 1.975 178.403 176.600 -0.287 0.000 0.985 90 E CA 1.268 57.568 56.400 -0.168 0.000 0.801 90 E CB -0.274 29.339 29.700 -0.145 0.000 0.750 90 E HN 0.260 nan 8.360 nan 0.000 0.452 91 A N 1.518 124.140 122.820 -0.331 0.000 1.898 91 A HA -0.137 4.183 4.320 0.000 0.000 0.216 91 A C 2.266 179.644 177.584 -0.342 0.000 1.181 91 A CA 1.239 52.942 52.037 -0.556 0.000 0.620 91 A CB -0.649 17.851 19.000 -0.833 0.000 0.819 91 A HN 0.235 nan 8.150 nan 0.000 0.442 92 L N 0.473 121.599 121.223 -0.162 0.000 2.012 92 L HA -0.207 4.133 4.340 0.000 0.000 0.210 92 L C 1.924 178.743 176.870 -0.086 0.000 1.073 92 L CA 2.914 57.715 54.840 -0.065 0.000 0.748 92 L CB -0.799 41.186 42.059 -0.124 0.000 0.891 92 L HN 0.485 nan 8.230 nan 0.000 0.431 93 D N -1.074 119.222 120.400 -0.173 0.000 2.144 93 D HA -0.235 4.405 4.640 0.000 0.000 0.200 93 D C 2.140 178.361 176.300 -0.132 0.000 0.978 93 D CA 1.297 55.210 54.000 -0.145 0.000 0.833 93 D CB -0.012 40.698 40.800 -0.149 0.000 0.961 93 D HN 0.587 nan 8.370 nan 0.000 0.470 94 E N -1.246 118.761 120.200 -0.322 0.000 2.047 94 E HA -0.156 4.194 4.350 0.000 0.000 0.191 94 E C 1.058 177.383 176.600 -0.457 0.000 0.987 94 E CA 0.832 56.923 56.400 -0.516 0.000 0.799 94 E CB -0.113 29.023 29.700 -0.940 0.000 0.752 94 E HN 0.318 nan 8.360 nan 0.000 0.449 95 F N -0.323 119.582 119.950 -0.076 0.000 2.732 95 F HA 0.161 4.688 4.527 -0.000 0.000 0.303 95 F C 0.727 176.577 175.800 0.083 0.000 1.110 95 F CA -0.223 57.759 58.000 -0.030 0.000 1.355 95 F CB -0.258 38.688 39.000 -0.089 0.000 1.081 95 F HN 0.133 nan 8.300 nan 0.000 0.565 96 W N 2.494 123.813 121.300 0.032 0.000 2.218 96 W HA 0.386 5.046 4.660 0.000 0.000 0.326 96 W C 0.217 176.773 176.519 0.063 0.000 1.276 96 W CA 0.121 57.485 57.345 0.032 0.000 1.210 96 W CB 1.219 30.660 29.460 -0.032 0.000 1.143 96 W HN 0.046 nan 8.180 nan 0.000 0.563 97 S N 3.432 118.875 115.700 -0.428 0.000 2.685 97 S HA 0.337 4.807 4.470 0.000 0.000 0.282 97 S C 0.044 174.511 174.600 -0.222 0.000 1.159 97 S CA -0.767 57.323 58.200 -0.182 0.000 0.833 97 S CB 1.504 64.661 63.200 -0.071 0.000 1.151 97 S HN 0.506 nan 8.310 nan 0.000 0.485 98 F N 1.111 120.980 119.950 -0.135 0.000 2.216 98 F HA 0.004 4.531 4.527 0.000 0.000 0.300 98 F C 1.975 177.714 175.800 -0.102 0.000 1.085 98 F CA 1.671 59.619 58.000 -0.086 0.000 1.326 98 F CB -0.297 38.681 39.000 -0.037 0.000 1.027 98 F HN 0.396 nan 8.300 nan 0.000 0.497 99 V N 0.070 119.984 119.914 0.001 0.000 2.358 99 V HA -0.263 3.857 4.120 0.000 0.000 0.246 99 V C 2.699 178.764 176.094 -0.047 0.000 1.047 99 V CA 1.647 63.940 62.300 -0.011 0.000 1.035 99 V CB -1.450 30.431 31.823 0.097 0.000 0.658 99 V HN 0.421 nan 8.190 nan 0.000 0.452 100 A N -0.412 122.274 122.820 -0.222 0.000 1.933 100 A HA -0.265 4.055 4.320 0.000 0.000 0.218 100 A C 2.035 179.469 177.584 -0.250 0.000 1.175 100 A CA 1.938 53.759 52.037 -0.360 0.000 0.628 100 A CB -0.589 17.705 19.000 -1.177 0.000 0.814 100 A HN 0.530 nan 8.150 nan 0.000 0.444 101 D N -0.051 120.152 120.400 -0.329 0.000 2.178 101 D HA -0.058 4.582 4.640 0.000 0.000 0.201 101 D C 2.200 178.439 176.300 -0.103 0.000 0.980 101 D CA 1.263 55.242 54.000 -0.034 0.000 0.842 101 D CB -0.192 40.554 40.800 -0.090 0.000 0.948 101 D HN 0.443 nan 8.370 nan 0.000 0.472 102 A N 0.082 122.733 122.820 -0.281 0.000 1.902 102 A HA -0.160 4.160 4.320 0.000 0.000 0.217 102 A C 2.026 179.361 177.584 -0.415 0.000 1.181 102 A CA 1.048 52.839 52.037 -0.410 0.000 0.623 102 A CB -1.028 17.632 19.000 -0.567 0.000 0.818 102 A HN 0.281 nan 8.150 nan 0.000 0.443 103 W N -1.690 119.514 121.300 -0.160 0.000 2.453 103 W HA 0.201 4.861 4.660 -0.000 0.000 0.289 103 W C -0.016 176.210 176.519 -0.488 0.000 1.215 103 W CA -0.037 57.110 57.345 -0.329 0.000 1.297 103 W CB -0.109 29.111 29.460 -0.400 0.000 1.113 103 W HN 0.157 nan 8.180 nan 0.000 0.551 104 F N 2.260 122.363 119.950 0.255 0.000 2.311 104 F HA 0.137 4.664 4.527 -0.000 0.000 0.371 104 F C 1.081 177.001 175.800 0.201 0.000 1.083 104 F CA -1.330 56.825 58.000 0.258 0.000 1.113 104 F CB 0.411 39.656 39.000 0.408 0.000 1.349 104 F HN -0.122 nan 8.300 nan 0.000 0.470 105 D N 0.659 121.188 120.400 0.215 0.000 2.309 105 D HA -0.125 4.515 4.640 0.000 0.000 0.212 105 D C 1.867 178.261 176.300 0.157 0.000 0.968 105 D CA 0.827 54.909 54.000 0.136 0.000 0.882 105 D CB -0.352 40.484 40.800 0.059 0.000 0.918 105 D HN 0.612 nan 8.370 nan 0.000 0.503 106 G N -0.740 108.179 108.800 0.198 0.000 3.088 106 G HA2 0.413 4.373 3.960 0.000 0.000 0.212 106 G HA3 0.413 4.373 3.960 0.000 0.000 0.212 106 G C 0.909 175.878 174.900 0.116 0.000 1.173 106 G CA 0.169 45.355 45.100 0.143 0.000 0.779 106 G HN 0.708 nan 8.290 nan 0.000 0.540 107 G N 0.288 109.198 108.800 0.183 0.000 2.681 107 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 107 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 107 G C 0.922 175.592 174.900 -0.384 0.000 1.353 107 G CA 0.353 45.492 45.100 0.065 0.000 0.872 107 G HN 0.753 nan 8.290 nan 0.000 0.557 108 Q N -1.507 117.591 119.800 -1.169 0.000 2.226 108 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 108 Q C 1.458 176.841 176.000 -1.028 0.000 0.975 108 Q CA 1.881 56.539 55.803 -1.907 0.000 0.866 108 Q CB -0.062 27.505 28.738 -1.952 0.000 0.915 108 Q HN 0.748 nan 8.270 nan 0.000 0.440 109 H N 0.948 119.758 119.070 -0.433 0.000 2.538 109 H HA 0.155 4.711 4.556 0.000 0.000 0.286 109 H C -0.274 174.967 175.328 -0.144 0.000 1.035 109 H CA -0.069 55.835 56.048 -0.240 0.000 1.169 109 H CB -0.044 29.613 29.762 -0.173 0.000 1.417 109 H HN 0.357 nan 8.280 nan 0.000 0.567 110 D N 2.745 123.104 120.400 -0.069 0.000 2.458 110 D HA -0.030 4.610 4.640 0.000 0.000 0.243 110 D C -1.209 175.110 176.300 0.032 0.000 1.146 110 D CA -1.412 52.611 54.000 0.038 0.000 0.877 110 D CB 1.969 42.856 40.800 0.146 0.000 1.176 110 D HN 0.116 nan 8.370 nan 0.000 0.461 111 P HA -0.132 nan 4.420 nan 0.000 0.218 111 P C 0.528 177.873 177.300 0.076 0.000 1.148 111 P CA 0.871 64.005 63.100 0.056 0.000 0.822 111 P CB 0.395 32.130 31.700 0.059 0.000 0.784 112 D N -0.299 120.186 120.400 0.141 0.000 2.312 112 D HA -0.018 4.622 4.640 0.000 0.000 0.211 112 D C 0.757 177.155 176.300 0.163 0.000 0.964 112 D CA 0.356 54.484 54.000 0.215 0.000 0.877 112 D CB -0.333 40.680 40.800 0.355 0.000 0.924 112 D HN 0.061 nan 8.370 nan 0.000 0.515 113 V N 0.881 120.752 119.914 -0.071 0.000 2.655 113 V HA 0.004 4.124 4.120 0.000 0.000 0.300 113 V C 0.461 176.474 176.094 -0.136 0.000 1.044 113 V CA -0.248 61.820 62.300 -0.387 0.000 1.095 113 V CB 1.343 32.879 31.823 -0.479 0.000 0.952 113 V HN 0.246 nan 8.190 nan 0.000 0.485 114 C N 7.350 126.594 119.300 -0.094 0.000 2.505 114 C HA 0.589 5.049 4.460 0.000 0.000 0.342 114 C C -0.723 174.304 174.990 0.061 0.000 1.121 114 C CA -0.909 58.115 59.018 0.011 0.000 1.306 114 C CB 0.509 28.277 27.740 0.045 0.000 1.897 114 C HN 0.846 nan 8.230 nan 0.000 0.446 115 L N 7.399 128.683 121.223 0.102 0.000 2.261 115 L HA 0.600 4.940 4.340 0.000 0.000 0.289 115 L C -0.532 176.465 176.870 0.213 0.000 1.059 115 L CA 0.211 55.170 54.840 0.199 0.000 0.816 115 L CB 0.505 42.710 42.059 0.244 0.000 1.191 115 L HN 0.659 nan 8.230 nan 0.000 0.431 116 L N 5.118 126.476 121.223 0.225 0.000 2.343 116 L HA 0.515 4.855 4.340 0.000 0.000 0.275 116 L C 0.018 176.971 176.870 0.137 0.000 1.056 116 L CA -0.554 54.387 54.840 0.169 0.000 0.804 116 L CB 1.180 43.330 42.059 0.152 0.000 1.203 116 L HN 0.564 nan 8.230 nan 0.000 0.440 117 K N 2.826 123.190 120.400 -0.061 0.000 2.502 117 K HA 0.351 4.671 4.320 0.000 0.000 0.254 117 K C -1.692 174.776 176.600 -0.220 0.000 0.947 117 K CA -0.524 55.498 56.287 -0.442 0.000 0.834 117 K CB 1.306 33.366 32.500 -0.733 0.000 1.112 117 K HN 0.382 nan 8.250 nan 0.000 0.427 118 F N 3.577 123.336 119.950 -0.318 0.000 2.361 118 F HA 0.321 4.848 4.527 -0.000 0.000 0.364 118 F C -0.659 175.003 175.800 -0.230 0.000 1.117 118 F CA -0.217 57.669 58.000 -0.190 0.000 1.071 118 F CB 1.375 40.334 39.000 -0.069 0.000 1.188 118 F HN 0.313 nan 8.300 nan 0.000 0.464 119 T N 8.241 122.391 114.554 -0.672 0.000 2.738 119 T HA 0.321 4.671 4.350 0.000 0.000 0.298 119 T C -2.610 171.642 174.700 -0.746 0.000 0.962 119 T CA -1.358 60.438 62.100 -0.506 0.000 0.972 119 T CB 0.835 69.506 68.868 -0.329 0.000 0.928 119 T HN 0.307 nan 8.240 nan 0.000 0.474 120 P HA 0.338 nan 4.420 nan 0.000 0.276 120 P C 0.091 177.186 177.300 -0.342 0.000 1.230 120 P CA -0.296 62.441 63.100 -0.605 0.000 0.776 120 P CB 0.903 32.015 31.700 -0.980 0.000 0.888 121 A N 2.719 125.450 122.820 -0.148 0.000 1.909 121 A HA 0.318 4.638 4.320 0.000 0.000 0.210 121 A C 0.674 178.411 177.584 0.255 0.000 1.273 121 A CA 1.315 53.377 52.037 0.042 0.000 0.654 121 A CB -0.495 18.501 19.000 -0.008 0.000 0.945 121 A HN 0.614 nan 8.150 nan 0.000 0.471 122 S N -3.186 112.666 115.700 0.252 0.000 2.615 122 S HA 0.703 5.173 4.470 0.000 0.000 0.269 122 S C -0.452 174.295 174.600 0.244 0.000 1.161 122 S CA -0.081 58.286 58.200 0.279 0.000 0.817 122 S CB 1.148 64.415 63.200 0.111 0.000 1.131 122 S HN 1.766 nan 8.310 nan 0.000 0.467 123 G N -0.313 108.576 108.800 0.149 0.000 2.411 123 G HA2 0.464 4.424 3.960 0.000 0.000 0.295 123 G HA3 0.464 4.424 3.960 0.000 0.000 0.295 123 G C -2.169 172.729 174.900 -0.003 0.000 1.542 123 G CA -0.733 44.419 45.100 0.087 0.000 0.814 123 G HN 0.864 nan 8.290 nan 0.000 0.557 124 E N 0.411 120.613 120.200 0.002 0.000 2.115 124 E HA 0.573 4.923 4.350 0.000 0.000 0.282 124 E C -0.359 176.243 176.600 0.003 0.000 0.987 124 E CA -0.517 55.878 56.400 -0.008 0.000 0.797 124 E CB 0.728 30.429 29.700 0.002 0.000 1.086 124 E HN 0.369 nan 8.360 nan 0.000 0.397 125 I N 2.886 123.452 120.570 -0.006 0.000 2.509 125 I HA 0.302 4.472 4.170 0.000 0.000 0.293 125 I C -0.436 175.726 176.117 0.075 0.000 1.020 125 I CA -0.797 60.526 61.300 0.039 0.000 1.088 125 I CB 2.216 40.215 38.000 -0.002 0.000 1.267 125 I HN 0.372 nan 8.210 nan 0.000 0.430 126 S N 6.345 122.131 115.700 0.144 0.000 2.502 126 S HA 0.670 5.140 4.470 0.000 0.000 0.304 126 S C -0.518 174.223 174.600 0.235 0.000 1.097 126 S CA -0.511 57.789 58.200 0.166 0.000 1.045 126 S CB 1.591 64.883 63.200 0.154 0.000 1.019 126 S HN 0.347 nan 8.310 nan 0.000 0.481 127 I N 2.260 122.936 120.570 0.177 0.000 2.447 127 I HA 0.249 4.419 4.170 0.000 0.000 0.287 127 I C -0.295 175.914 176.117 0.152 0.000 1.023 127 I CA -0.486 60.908 61.300 0.156 0.000 1.083 127 I CB 2.138 40.208 38.000 0.118 0.000 1.245 127 I HN 0.445 nan 8.210 nan 0.000 0.434 128 T N 5.391 120.047 114.554 0.170 0.000 2.992 128 T HA 0.135 4.485 4.350 0.000 0.000 0.299 128 T C 0.112 174.880 174.700 0.114 0.000 1.027 128 T CA -0.475 61.719 62.100 0.158 0.000 1.001 128 T CB -0.350 68.637 68.868 0.198 0.000 1.005 128 T HN 0.326 nan 8.240 nan 0.000 0.599 129 E N 2.363 122.625 120.200 0.103 0.000 2.344 129 E HA 0.438 4.788 4.350 0.000 0.000 0.270 129 E C 1.016 177.672 176.600 0.093 0.000 1.021 129 E CA 0.393 56.846 56.400 0.087 0.000 0.887 129 E CB 0.900 30.646 29.700 0.077 0.000 0.997 129 E HN 0.929 nan 8.360 nan 0.000 0.429 130 G N 1.558 110.405 108.800 0.079 0.000 2.781 130 G HA2 -0.027 3.933 3.960 0.000 0.000 0.683 130 G HA3 -0.027 3.933 3.960 0.000 0.000 0.683 130 G C 0.248 175.201 174.900 0.087 0.000 1.390 130 G CA -0.520 44.628 45.100 0.081 0.000 0.850 130 G HN 0.721 nan 8.290 nan 0.000 0.557 131 G N -1.023 107.827 108.800 0.084 0.000 3.019 131 G HA2 0.694 4.654 3.960 0.000 0.000 0.152 131 G HA3 0.694 4.654 3.960 0.000 0.000 0.152 131 G C 1.486 176.450 174.900 0.106 0.000 1.320 131 G CA 0.765 45.907 45.100 0.071 0.000 1.013 131 G HN 1.877 nan 8.290 nan 0.000 0.593 132 G N -0.006 108.841 108.800 0.078 0.000 2.443 132 G HA2 0.157 4.117 3.960 0.000 0.000 0.219 132 G HA3 0.157 4.117 3.960 0.000 0.000 0.219 132 G C 1.850 176.859 174.900 0.182 0.000 1.131 132 G CA 1.768 46.937 45.100 0.115 0.000 0.775 132 G HN 0.837 nan 8.290 nan 0.000 0.547 133 A N 0.747 123.646 122.820 0.131 0.000 1.877 133 A HA 0.009 4.329 4.320 0.000 0.000 0.216 133 A C 2.306 179.986 177.584 0.160 0.000 1.186 133 A CA 1.761 53.871 52.037 0.122 0.000 0.620 133 A CB -0.432 18.611 19.000 0.072 0.000 0.822 133 A HN 0.337 nan 8.150 nan 0.000 0.443 134 R N -1.900 118.697 120.500 0.162 0.000 2.075 134 R HA -0.110 4.230 4.340 0.000 0.000 0.232 134 R C 1.972 178.415 176.300 0.239 0.000 1.126 134 R CA 1.531 57.747 56.100 0.193 0.000 0.963 134 R CB -0.416 29.975 30.300 0.152 0.000 0.858 134 R HN 0.495 nan 8.270 nan 0.000 0.435 135 F N 1.136 121.142 119.950 0.092 0.000 2.095 135 F HA -0.264 4.263 4.527 0.000 0.000 0.298 135 F C 1.930 177.770 175.800 0.067 0.000 1.104 135 F CA 1.527 59.568 58.000 0.068 0.000 1.232 135 F CB -0.371 38.660 39.000 0.052 0.000 0.987 135 F HN 0.085 nan 8.300 nan 0.000 0.475 136 L N -0.448 120.904 121.223 0.216 0.000 2.046 136 L HA -0.218 4.122 4.340 0.000 0.000 0.208 136 L C 2.188 179.093 176.870 0.058 0.000 1.077 136 L CA 1.956 56.866 54.840 0.117 0.000 0.747 136 L CB -1.349 40.810 42.059 0.166 0.000 0.896 136 L HN 0.383 nan 8.230 nan 0.000 0.432 137 Y N 0.185 120.481 120.300 -0.007 0.000 2.163 137 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 137 Y C 2.404 178.266 175.900 -0.064 0.000 1.136 137 Y CA 1.868 59.956 58.100 -0.020 0.000 1.147 137 Y CB -0.127 38.334 38.460 0.001 0.000 0.987 137 Y HN 0.240 nan 8.280 nan 0.000 0.509 138 E N 0.502 120.610 120.200 -0.154 0.000 2.153 138 E HA -0.197 4.153 4.350 0.000 0.000 0.194 138 E C 2.344 178.729 176.600 -0.358 0.000 0.988 138 E CA 1.557 57.790 56.400 -0.279 0.000 0.811 138 E CB -0.320 29.291 29.700 -0.147 0.000 0.746 138 E HN 0.621 nan 8.360 nan 0.000 0.466 139 I N 0.745 121.092 120.570 -0.372 0.000 2.286 139 I HA -0.208 3.962 4.170 0.000 0.000 0.245 139 I C 2.457 178.436 176.117 -0.230 0.000 1.104 139 I CA 0.879 61.971 61.300 -0.346 0.000 1.397 139 I CB -0.294 37.502 38.000 -0.340 0.000 1.072 139 I HN -0.009 nan 8.210 nan 0.000 0.417 140 A N 0.741 123.458 122.820 -0.171 0.000 1.902 140 A HA -0.257 4.063 4.320 0.000 0.000 0.217 140 A C 2.382 179.853 177.584 -0.189 0.000 1.181 140 A CA 1.807 53.786 52.037 -0.097 0.000 0.623 140 A CB -0.505 18.447 19.000 -0.079 0.000 0.818 140 A HN 0.324 nan 8.150 nan 0.000 0.443 141 K N -0.274 119.890 120.400 -0.394 0.000 2.097 141 K HA -0.090 4.230 4.320 0.000 0.000 0.206 141 K C 2.132 178.572 176.600 -0.267 0.000 1.049 141 K CA 1.167 57.213 56.287 -0.400 0.000 0.933 141 K CB -0.335 31.790 32.500 -0.625 0.000 0.717 141 K HN 0.363 nan 8.250 nan 0.000 0.442 142 A N 1.097 123.728 122.820 -0.316 0.000 1.940 142 A HA -0.202 4.118 4.320 0.000 0.000 0.219 142 A C 1.802 179.190 177.584 -0.326 0.000 1.176 142 A CA 1.598 53.432 52.037 -0.338 0.000 0.631 142 A CB -0.759 17.974 19.000 -0.446 0.000 0.814 142 A HN 0.418 nan 8.150 nan 0.000 0.446 143 H N -0.678 118.325 119.070 -0.111 0.000 2.436 143 H HA 0.096 4.652 4.556 0.000 0.000 0.294 143 H C 2.049 177.334 175.328 -0.072 0.000 1.048 143 H CA 1.307 57.307 56.048 -0.081 0.000 1.353 143 H CB -0.244 29.474 29.762 -0.072 0.000 1.414 143 H HN 0.435 nan 8.280 nan 0.000 0.536 144 L N 0.477 121.706 121.223 0.010 0.000 2.109 144 L HA -0.098 4.242 4.340 0.000 0.000 0.207 144 L C 2.432 179.284 176.870 -0.030 0.000 1.086 144 L CA 1.812 56.642 54.840 -0.015 0.000 0.760 144 L CB -0.231 41.803 42.059 -0.041 0.000 0.910 144 L HN 0.350 nan 8.230 nan 0.000 0.437 145 T N -6.822 107.696 114.554 -0.060 0.000 2.990 145 T HA 0.063 4.413 4.350 0.000 0.000 0.250 145 T C 0.554 175.222 174.700 -0.052 0.000 1.041 145 T CA 0.009 62.077 62.100 -0.054 0.000 1.010 145 T CB 0.232 69.060 68.868 -0.067 0.000 1.003 145 T HN 0.166 nan 8.240 nan 0.000 0.499 146 D N 1.490 121.851 120.400 -0.066 0.000 2.870 146 D HA -0.114 4.526 4.640 0.000 0.000 0.228 146 D C -0.352 175.907 176.300 -0.069 0.000 1.147 146 D CA 0.865 54.827 54.000 -0.063 0.000 0.757 146 D CB -1.341 39.439 40.800 -0.034 0.000 1.091 146 D HN 0.704 nan 8.370 nan 0.000 0.429 147 E N -0.033 120.116 120.200 -0.086 0.000 2.202 147 E HA 0.396 4.746 4.350 0.000 0.000 0.272 147 E C 0.502 177.043 176.600 -0.098 0.000 0.951 147 E CA -0.668 55.686 56.400 -0.076 0.000 0.813 147 E CB 1.119 30.779 29.700 -0.067 0.000 1.151 147 E HN 0.153 nan 8.360 nan 0.000 0.398 148 T N 0.306 114.813 114.554 -0.078 0.000 2.901 148 T HA 0.218 4.568 4.350 0.000 0.000 0.301 148 T C -2.199 172.449 174.700 -0.087 0.000 1.012 148 T CA -1.552 60.498 62.100 -0.083 0.000 1.135 148 T CB 0.245 69.079 68.868 -0.057 0.000 0.936 148 T HN 0.102 nan 8.240 nan 0.000 0.539 149 P HA 0.277 nan 4.420 nan 0.000 0.265 149 P C -0.387 176.886 177.300 -0.044 0.000 1.193 149 P CA -0.067 62.971 63.100 -0.103 0.000 0.765 149 P CB 0.453 32.066 31.700 -0.144 0.000 0.823 153 E N 0.143 120.382 120.200 0.065 0.000 2.250 153 E HA 0.653 5.003 4.350 0.000 0.000 0.269 153 E C -0.284 176.348 176.600 0.052 0.000 1.018 153 E CA -0.490 55.941 56.400 0.051 0.000 0.873 153 E CB 1.677 31.406 29.700 0.049 0.000 1.134 153 E HN 0.403 nan 8.360 nan 0.000 0.403 154 Q N 1.145 120.966 119.800 0.034 0.000 2.268 154 Q HA 0.695 5.035 4.340 0.000 0.000 0.266 154 Q C -1.961 174.044 176.000 0.009 0.000 1.006 154 Q CA -0.676 55.143 55.803 0.027 0.000 0.824 154 Q CB 1.806 30.555 28.738 0.019 0.000 1.306 154 Q HN 0.609 nan 8.270 nan 0.000 0.424 155 A N 2.189 125.008 122.820 -0.001 0.000 2.601 155 A HA 0.718 5.038 4.320 0.000 0.000 0.291 155 A C -1.261 176.300 177.584 -0.040 0.000 1.075 155 A CA -0.499 51.526 52.037 -0.020 0.000 0.671 155 A CB 1.582 20.566 19.000 -0.027 0.000 1.277 155 A HN 0.493 nan 8.150 nan 0.000 0.417 156 T N 1.295 115.822 114.554 -0.046 0.000 2.743 156 T HA 0.554 4.904 4.350 0.000 0.000 0.292 156 T C -0.428 174.215 174.700 -0.095 0.000 0.972 156 T CA -0.187 61.878 62.100 -0.057 0.000 0.967 156 T CB 0.729 69.578 68.868 -0.033 0.000 0.926 156 T HN 0.645 nan 8.240 nan 0.000 0.459 157 V N 3.464 123.280 119.914 -0.164 0.000 2.667 157 V HA 0.520 4.640 4.120 0.000 0.000 0.308 157 V C 0.306 176.237 176.094 -0.272 0.000 1.048 157 V CA -0.830 61.305 62.300 -0.274 0.000 0.928 157 V CB 2.228 33.755 31.823 -0.492 0.000 1.004 157 V HN 0.882 nan 8.190 nan 0.000 0.444 158 T N 4.665 119.088 114.554 -0.219 0.000 2.758 158 T HA 0.589 4.939 4.350 0.000 0.000 0.285 158 T C -0.291 174.333 174.700 -0.127 0.000 0.981 158 T CA -0.037 62.008 62.100 -0.091 0.000 0.965 158 T CB 0.343 69.196 68.868 -0.024 0.000 0.927 158 T HN 0.268 nan 8.240 nan 0.000 0.448 159 F N 0.000 119.959 119.950 0.014 0.000 2.286 159 F HA 0.000 4.527 4.527 0.000 0.000 0.279 159 F CA 0.000 58.045 58.000 0.075 0.000 1.383 159 F CB 0.000 39.066 39.000 0.110 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574