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 2r1a_1_F DATA FIRST_RESID 28 DATA SEQUENCE VTGDTDQPIH IESDQQSLDM QGNVVTFTGN VIVTQGTIKI NADKVVVTRX DATA SEQUENCE XXXXXKEVID GYGKPATFYQ MQDNGKPVEG HASQMHYELA KDFVVLTGNA DATA SEQUENCE YLQQVDSNIK GDKITYLVKE QKMQAFSDKG KRVTTVLV 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.132 176.094 0.063 0.000 1.182 28 V CA 0.000 62.334 62.300 0.057 0.000 1.235 28 V CB 0.000 31.848 31.823 0.041 0.000 1.184 29 T N 0.695 115.282 114.554 0.053 0.000 2.870 29 T HA 0.595 4.946 4.350 0.000 0.000 0.300 29 T C 1.122 175.848 174.700 0.044 0.000 0.989 29 T CA 1.697 63.828 62.100 0.053 0.000 1.139 29 T CB 0.156 69.051 68.868 0.044 0.000 0.920 29 T HN 2.932 nan 8.240 nan 0.000 0.537 30 G N 4.361 113.189 108.800 0.046 0.000 2.141 30 G HA2 -0.190 3.770 3.960 0.000 0.000 0.231 30 G HA3 -0.190 3.770 3.960 0.000 0.000 0.231 30 G C 0.582 175.503 174.900 0.034 0.000 0.984 30 G CA 0.411 45.533 45.100 0.036 0.000 0.660 30 G HN 0.718 nan 8.290 nan 0.000 0.525 31 D N 0.318 120.745 120.400 0.044 0.000 2.183 31 D HA -0.002 4.638 4.640 0.000 0.000 0.203 31 D C 2.806 179.117 176.300 0.018 0.000 0.969 31 D CA 2.141 56.163 54.000 0.037 0.000 0.842 31 D CB -0.178 40.658 40.800 0.060 0.000 0.957 31 D HN 0.599 nan 8.370 nan 0.000 0.484 32 T N -1.781 112.787 114.554 0.022 0.000 2.857 32 T HA -0.114 4.236 4.350 0.000 0.000 0.266 32 T C 1.001 175.702 174.700 0.002 0.000 1.048 32 T CA 0.741 62.838 62.100 -0.004 0.000 1.139 32 T CB -0.249 68.629 68.868 0.016 0.000 0.874 32 T HN -0.149 nan 8.240 nan 0.000 0.455 33 D N 2.096 122.505 120.400 0.016 0.000 2.494 33 D HA 0.148 4.788 4.640 0.000 0.000 0.249 33 D C 0.225 176.535 176.300 0.015 0.000 1.223 33 D CA 0.324 54.333 54.000 0.016 0.000 0.865 33 D CB -0.132 40.679 40.800 0.020 0.000 0.974 33 D HN 0.440 nan 8.370 nan 0.000 0.491 34 Q N 0.599 120.406 119.800 0.012 0.000 2.342 34 Q HA 0.352 4.692 4.340 0.000 0.000 0.267 34 Q C -2.394 173.622 176.000 0.027 0.000 1.038 34 Q CA -2.293 53.522 55.803 0.020 0.000 0.832 34 Q CB 1.755 30.503 28.738 0.017 0.000 1.323 34 Q HN -0.010 nan 8.270 nan 0.000 0.448 35 P HA -0.023 nan 4.420 nan 0.000 0.263 35 P C -0.509 176.844 177.300 0.088 0.000 1.168 35 P CA 0.341 63.477 63.100 0.060 0.000 0.759 35 P CB 0.263 32.022 31.700 0.099 0.000 0.782 36 I N 3.630 124.222 120.570 0.037 0.000 2.310 36 I HA 0.157 4.327 4.170 0.000 0.000 0.287 36 I C 1.070 177.188 176.117 0.002 0.000 1.073 36 I CA -0.191 61.123 61.300 0.022 0.000 1.216 36 I CB -0.433 37.557 38.000 -0.017 0.000 1.415 36 I HN 0.267 nan 8.210 nan 0.000 0.480 37 H N 6.209 125.234 119.070 -0.074 0.000 2.764 37 H HA 0.431 4.987 4.556 0.000 0.000 0.341 37 H C -0.522 174.715 175.328 -0.151 0.000 1.072 37 H CA 0.041 56.039 56.048 -0.084 0.000 1.444 37 H CB 1.415 31.137 29.762 -0.068 0.000 1.458 37 H HN 0.338 nan 8.280 nan 0.000 0.572 38 I N 1.999 122.505 120.570 -0.106 0.000 2.582 38 I HA 0.071 4.242 4.170 0.000 0.000 0.292 38 I C 0.096 176.144 176.117 -0.115 0.000 1.066 38 I CA -0.240 60.911 61.300 -0.249 0.000 1.053 38 I CB 2.360 39.911 38.000 -0.748 0.000 1.241 38 I HN 0.559 nan 8.210 nan 0.000 0.421 39 E N 4.058 124.208 120.200 -0.084 0.000 2.400 39 E HA 0.391 4.741 4.350 0.000 0.000 0.232 39 E C -0.543 176.057 176.600 0.000 0.000 0.988 39 E CA -0.122 56.268 56.400 -0.017 0.000 0.823 39 E CB 0.832 30.529 29.700 -0.005 0.000 1.246 39 E HN 0.632 nan 8.360 nan 0.000 0.441 40 S N 2.311 118.042 115.700 0.051 0.000 2.607 40 S HA 0.173 4.644 4.470 0.000 0.000 0.272 40 S C 0.287 174.947 174.600 0.100 0.000 1.166 40 S CA -0.159 58.117 58.200 0.125 0.000 1.021 40 S CB 0.786 64.189 63.200 0.338 0.000 1.113 40 S HN 0.520 nan 8.310 nan 0.000 0.531 41 D N -0.545 119.919 120.400 0.107 0.000 2.626 41 D HA 0.297 4.937 4.640 0.000 0.000 0.274 41 D C -0.530 175.811 176.300 0.070 0.000 1.045 41 D CA 0.446 54.490 54.000 0.073 0.000 0.925 41 D CB 0.295 41.129 40.800 0.056 0.000 1.260 41 D HN 0.291 nan 8.370 nan 0.000 0.490 42 Q N 0.317 120.164 119.800 0.079 0.000 2.323 42 Q HA 0.546 4.887 4.340 0.000 0.000 0.271 42 Q C -1.244 174.776 176.000 0.033 0.000 1.048 42 Q CA -0.663 55.167 55.803 0.045 0.000 0.792 42 Q CB 2.469 31.222 28.738 0.025 0.000 1.280 42 Q HN -0.000 nan 8.270 nan 0.000 0.441 43 Q N -0.494 119.293 119.800 -0.023 0.000 2.451 43 Q HA 0.909 5.249 4.340 0.000 0.000 0.281 43 Q C -1.300 174.596 176.000 -0.173 0.000 1.099 43 Q CA -0.761 54.946 55.803 -0.160 0.000 0.806 43 Q CB 2.103 30.726 28.738 -0.193 0.000 1.419 43 Q HN 0.343 nan 8.270 nan 0.000 0.427 44 S N 1.777 117.321 115.700 -0.259 0.000 2.775 44 S HA 0.467 4.937 4.470 0.000 0.000 0.277 44 S C -1.139 173.338 174.600 -0.205 0.000 1.156 44 S CA -0.668 57.426 58.200 -0.177 0.000 1.081 44 S CB 0.608 63.732 63.200 -0.127 0.000 1.054 44 S HN 0.674 nan 8.310 nan 0.000 0.482 45 L N 2.479 123.610 121.223 -0.154 0.000 2.375 45 L HA 0.640 4.980 4.340 0.000 0.000 0.268 45 L C -0.548 176.275 176.870 -0.078 0.000 1.058 45 L CA -0.108 54.657 54.840 -0.126 0.000 0.803 45 L CB 1.033 43.036 42.059 -0.094 0.000 1.212 45 L HN 0.623 nan 8.230 nan 0.000 0.451 46 D N 3.640 124.005 120.400 -0.059 0.000 2.586 46 D HA 0.141 4.781 4.640 0.000 0.000 0.254 46 D C 0.578 176.862 176.300 -0.026 0.000 1.248 46 D CA -0.150 53.827 54.000 -0.039 0.000 0.843 46 D CB 1.624 42.402 40.800 -0.037 0.000 1.332 46 D HN 0.574 nan 8.370 nan 0.000 0.523 47 M N 1.341 120.928 119.600 -0.022 0.000 2.706 47 M HA -0.028 4.453 4.480 0.000 0.000 0.251 47 M C 2.085 178.379 176.300 -0.010 0.000 1.070 47 M CA 2.166 57.458 55.300 -0.013 0.000 1.073 47 M CB -1.763 30.830 32.600 -0.011 0.000 1.449 47 M HN 0.510 nan 8.290 nan 0.000 0.531 48 Q N 0.146 119.939 119.800 -0.011 0.000 2.224 48 Q HA 0.300 4.640 4.340 0.000 0.000 0.203 48 Q C 2.056 178.053 176.000 -0.006 0.000 0.970 48 Q CA 1.956 57.754 55.803 -0.008 0.000 0.865 48 Q CB -0.578 nan 28.738 nan 0.000 0.922 48 Q HN 1.266 nan 8.270 nan 0.000 0.445 49 G N -2.758 106.038 108.800 -0.006 0.000 3.873 49 G HA2 0.375 4.335 3.960 0.000 0.000 0.232 49 G HA3 0.375 4.335 3.960 0.000 0.000 0.232 49 G C 0.443 175.343 174.900 0.000 0.000 1.097 49 G CA 0.821 45.920 45.100 -0.002 0.000 0.889 49 G HN 1.588 nan 8.290 nan 0.000 0.532 50 N N -1.342 117.356 118.700 -0.003 0.000 2.525 50 N HA 0.330 5.071 4.740 0.000 0.000 0.283 50 N C 0.210 175.721 175.510 0.002 0.000 1.259 50 N CA 0.837 53.887 53.050 -0.000 0.000 0.689 50 N CB -1.799 36.693 38.487 0.008 0.000 0.899 50 N HN 1.829 nan 8.380 nan 0.000 0.541 51 V N 0.380 120.287 119.914 -0.010 0.000 2.637 51 V HA 0.712 4.832 4.120 0.000 0.000 0.296 51 V C 0.767 176.838 176.094 -0.038 0.000 1.118 51 V CA 0.149 62.444 62.300 -0.009 0.000 1.230 51 V CB 1.078 32.897 31.823 -0.007 0.000 1.360 51 V HN 1.770 nan 8.190 nan 0.000 0.620 52 V N 1.907 121.791 119.914 -0.050 0.000 2.585 52 V HA 0.600 4.720 4.120 0.000 0.000 0.296 52 V C 0.538 176.488 176.094 -0.240 0.000 1.035 52 V CA 0.989 63.189 62.300 -0.168 0.000 1.084 52 V CB 1.167 32.892 31.823 -0.164 0.000 0.953 52 V HN 0.710 nan 8.190 nan 0.000 0.483 53 T N 7.941 122.263 114.554 -0.388 0.000 2.888 53 T HA 0.704 5.055 4.350 0.000 0.000 0.284 53 T C -0.948 173.406 174.700 -0.576 0.000 1.017 53 T CA 0.023 61.950 62.100 -0.287 0.000 1.022 53 T CB 1.187 69.979 68.868 -0.127 0.000 1.013 53 T HN 0.501 nan 8.240 nan 0.000 0.465 54 F N 0.598 120.572 119.950 0.040 0.000 2.588 54 F HA 0.759 5.286 4.527 0.001 0.000 0.314 54 F C 0.551 176.379 175.800 0.046 0.000 1.069 54 F CA -0.744 57.279 58.000 0.038 0.000 0.931 54 F CB 2.602 41.628 39.000 0.042 0.000 1.260 54 F HN 0.572 nan 8.300 nan 0.000 0.465 55 T N -0.215 114.475 114.554 0.227 0.000 2.739 55 T HA 0.596 4.946 4.350 0.000 0.000 0.303 55 T C -0.689 174.081 174.700 0.117 0.000 1.389 55 T CA -0.162 62.025 62.100 0.145 0.000 1.001 55 T CB 1.363 70.282 68.868 0.085 0.000 1.436 55 T HN 1.667 nan 8.240 nan 0.000 0.500 56 G N 2.566 111.418 108.800 0.087 0.000 3.038 56 G HA2 -0.161 3.799 3.960 0.000 0.000 0.241 56 G HA3 -0.161 3.799 3.960 0.000 0.000 0.241 56 G C 0.070 175.009 174.900 0.065 0.000 0.968 56 G CA 0.725 45.865 45.100 0.067 0.000 0.949 56 G HN 1.712 nan 8.290 nan 0.000 0.394 57 N N -1.302 117.432 118.700 0.056 0.000 2.678 57 N HA -0.151 4.589 4.740 0.000 0.000 0.268 57 N C 0.766 176.300 175.510 0.039 0.000 1.010 57 N CA 0.694 53.770 53.050 0.044 0.000 0.784 57 N CB -0.577 37.928 38.487 0.031 0.000 0.905 57 N HN 1.652 nan 8.380 nan 0.000 0.552 58 V N -0.285 119.659 119.914 0.050 0.000 2.811 58 V HA 0.355 4.475 4.120 0.000 0.000 0.302 58 V C 0.996 177.086 176.094 -0.008 0.000 1.063 58 V CA 0.062 62.377 62.300 0.024 0.000 1.088 58 V CB 1.326 33.176 31.823 0.044 0.000 0.982 58 V HN 0.254 nan 8.190 nan 0.000 0.485 59 I N 4.181 124.722 120.570 -0.048 0.000 2.796 59 I HA 0.241 4.411 4.170 0.000 0.000 0.277 59 I C -0.329 175.735 176.117 -0.087 0.000 1.331 59 I CA -0.367 60.902 61.300 -0.052 0.000 0.983 59 I CB 1.647 39.622 38.000 -0.041 0.000 1.410 59 I HN 0.656 nan 8.210 nan 0.000 0.561 60 V N 5.054 124.908 119.914 -0.100 0.000 2.583 60 V HA 0.654 4.774 4.120 0.000 0.000 0.287 60 V C 0.167 176.218 176.094 -0.071 0.000 1.051 60 V CA 0.613 62.841 62.300 -0.120 0.000 1.010 60 V CB 1.598 33.333 31.823 -0.147 0.000 0.988 60 V HN 0.736 nan 8.190 nan 0.000 0.478 61 T N 4.038 118.558 114.554 -0.057 0.000 2.971 61 T HA 0.529 4.879 4.350 0.000 0.000 0.304 61 T C -0.992 173.689 174.700 -0.032 0.000 1.038 61 T CA -0.577 61.488 62.100 -0.058 0.000 1.007 61 T CB 1.589 70.400 68.868 -0.096 0.000 1.055 61 T HN 1.002 nan 8.240 nan 0.000 0.451 62 Q N 2.911 122.690 119.800 -0.036 0.000 2.526 62 Q HA 0.482 4.822 4.340 0.000 0.000 0.238 62 Q C 0.663 176.653 176.000 -0.017 0.000 0.866 62 Q CA 0.174 55.967 55.803 -0.017 0.000 0.801 62 Q CB 0.691 29.410 28.738 -0.031 0.000 1.380 62 Q HN 1.545 nan 8.270 nan 0.000 0.446 63 G N 2.203 110.993 108.800 -0.017 0.000 2.596 63 G HA2 -0.454 3.506 3.960 0.000 0.000 0.304 63 G HA3 -0.454 3.506 3.960 0.000 0.000 0.304 63 G C 0.613 175.501 174.900 -0.021 0.000 1.189 63 G CA 0.937 46.030 45.100 -0.013 0.000 0.986 63 G HN 0.903 nan 8.290 nan 0.000 0.548 64 T N -0.273 114.287 114.554 0.011 0.000 3.081 64 T HA 0.509 4.859 4.350 0.000 0.000 0.250 64 T C 1.414 176.148 174.700 0.056 0.000 1.100 64 T CA 0.716 62.835 62.100 0.031 0.000 1.038 64 T CB -0.084 68.834 68.868 0.083 0.000 0.962 64 T HN 0.691 nan 8.240 nan 0.000 0.516 65 I N 1.846 122.436 120.570 0.032 0.000 2.648 65 I HA 0.322 4.492 4.170 0.000 0.000 0.284 65 I C 0.303 176.397 176.117 -0.039 0.000 1.153 65 I CA -0.172 61.135 61.300 0.011 0.000 1.426 65 I CB 0.444 38.468 38.000 0.040 0.000 1.381 65 I HN 0.007 nan 8.210 nan 0.000 0.571 66 K N 7.652 128.004 120.400 -0.080 0.000 2.803 66 K HA 0.464 4.784 4.320 0.000 0.000 0.229 66 K C -1.302 175.262 176.600 -0.059 0.000 1.084 66 K CA -0.147 56.084 56.287 -0.093 0.000 1.063 66 K CB 0.283 32.676 32.500 -0.178 0.000 1.254 66 K HN 0.525 nan 8.250 nan 0.000 0.551 67 I N 2.271 122.851 120.570 0.016 0.000 2.428 67 I HA 0.349 4.519 4.170 0.000 0.000 0.289 67 I C 0.147 176.295 176.117 0.052 0.000 1.019 67 I CA -0.642 60.721 61.300 0.104 0.000 1.351 67 I CB 1.240 39.359 38.000 0.197 0.000 1.412 67 I HN 0.474 nan 8.210 nan 0.000 0.513 68 N N 4.166 122.909 118.700 0.071 0.000 2.238 68 N HA 0.785 5.525 4.740 0.000 0.000 0.302 68 N C -0.820 174.734 175.510 0.072 0.000 1.072 68 N CA -0.402 52.677 53.050 0.049 0.000 0.792 68 N CB 2.770 41.274 38.487 0.030 0.000 1.425 68 N HN 0.760 nan 8.380 nan 0.000 0.478 69 A N 0.870 123.732 122.820 0.070 0.000 3.201 69 A HA 0.457 4.777 4.320 0.000 0.000 0.303 69 A C -0.880 176.760 177.584 0.094 0.000 1.173 69 A CA -0.280 51.813 52.037 0.093 0.000 0.621 69 A CB 0.820 19.889 19.000 0.113 0.000 1.468 69 A HN 0.529 nan 8.150 nan 0.000 0.632 70 D N -0.598 119.874 120.400 0.120 0.000 2.479 70 D HA 0.388 5.028 4.640 0.000 0.000 0.221 70 D C 0.265 176.644 176.300 0.132 0.000 1.104 70 D CA 1.492 55.557 54.000 0.110 0.000 0.849 70 D CB 1.032 41.891 40.800 0.099 0.000 1.072 70 D HN 0.834 nan 8.370 nan 0.000 0.502 71 K N 0.512 121.024 120.400 0.187 0.000 2.565 71 K HA 0.647 4.967 4.320 0.000 0.000 0.251 71 K C -1.162 175.638 176.600 0.333 0.000 0.956 71 K CA -0.607 55.812 56.287 0.221 0.000 0.809 71 K CB 1.633 34.228 32.500 0.159 0.000 1.267 71 K HN -0.082 nan 8.250 nan 0.000 0.438 72 V N 0.566 120.666 119.914 0.309 0.000 3.074 72 V HA 0.882 5.002 4.120 0.000 0.000 0.314 72 V C -0.777 175.524 176.094 0.346 0.000 1.117 72 V CA -0.724 61.769 62.300 0.321 0.000 1.014 72 V CB 1.981 33.937 31.823 0.221 0.000 1.057 72 V HN 1.181 nan 8.190 nan 0.000 0.438 73 V N 3.275 123.369 119.914 0.300 0.000 2.697 73 V HA 0.593 4.713 4.120 0.000 0.000 0.296 73 V C -1.378 174.820 176.094 0.173 0.000 1.140 73 V CA -0.380 62.058 62.300 0.231 0.000 0.921 73 V CB 1.953 33.884 31.823 0.181 0.000 1.036 73 V HN 0.921 nan 8.190 nan 0.000 0.438 74 V N 7.538 127.563 119.914 0.185 0.000 2.347 74 V HA 0.882 5.002 4.120 0.000 0.000 0.280 74 V C 0.108 176.250 176.094 0.079 0.000 1.021 74 V CA 0.774 63.150 62.300 0.125 0.000 0.847 74 V CB 1.687 33.603 31.823 0.155 0.000 0.990 74 V HN 1.192 nan 8.190 nan 0.000 0.444 75 T N 4.561 119.145 114.554 0.049 0.000 2.856 75 T HA 0.756 5.106 4.350 0.000 0.000 0.283 75 T C -0.373 174.344 174.700 0.029 0.000 1.008 75 T CA -0.768 61.353 62.100 0.035 0.000 0.997 75 T CB 2.094 70.981 68.868 0.033 0.000 0.992 75 T HN 0.899 nan 8.240 nan 0.000 0.454 84 E N -0.045 120.168 120.200 0.022 0.000 2.392 84 E HA 0.537 4.887 4.350 0.000 0.000 0.264 84 E C 0.141 176.752 176.600 0.019 0.000 1.024 84 E CA 0.450 56.856 56.400 0.010 0.000 0.903 84 E CB 1.123 30.811 29.700 -0.021 0.000 0.963 84 E HN 0.891 nan 8.360 nan 0.000 0.432 85 V N 1.724 121.648 119.914 0.016 0.000 2.383 85 V HA 0.483 4.603 4.120 0.000 0.000 0.264 85 V C 0.597 176.680 176.094 -0.019 0.000 1.001 85 V CA -0.147 62.154 62.300 0.003 0.000 0.828 85 V CB 0.003 31.821 31.823 -0.008 0.000 1.069 85 V HN 1.026 nan 8.190 nan 0.000 0.451 86 I N 0.772 121.340 120.570 -0.003 0.000 2.634 86 I HA 0.655 4.825 4.170 0.000 0.000 0.284 86 I C 0.185 176.286 176.117 -0.027 0.000 1.124 86 I CA 0.295 61.605 61.300 0.017 0.000 1.417 86 I CB 0.264 38.279 38.000 0.026 0.000 1.396 86 I HN 0.643 nan 8.210 nan 0.000 0.571 87 D N 4.669 125.062 120.400 -0.012 0.000 2.478 87 D HA 0.485 5.125 4.640 0.000 0.000 0.240 87 D C -0.129 176.071 176.300 -0.167 0.000 1.364 87 D CA 0.099 54.027 54.000 -0.120 0.000 0.987 87 D CB 1.831 42.597 40.800 -0.058 0.000 1.328 87 D HN 0.962 nan 8.370 nan 0.000 0.584 88 G N 1.279 109.914 108.800 -0.276 0.000 2.389 88 G HA2 0.562 4.522 3.960 0.000 0.000 0.328 88 G HA3 0.562 4.522 3.960 0.000 0.000 0.328 88 G C -1.198 173.439 174.900 -0.438 0.000 1.133 88 G CA -0.331 44.659 45.100 -0.183 0.000 0.891 88 G HN 0.313 nan 8.290 nan 0.000 0.485 89 Y N 0.196 120.546 120.300 0.084 0.000 2.331 89 Y HA 0.631 5.181 4.550 0.001 0.000 0.326 89 Y C 0.560 176.503 175.900 0.072 0.000 1.020 89 Y CA -0.536 57.609 58.100 0.075 0.000 1.136 89 Y CB 2.545 41.045 38.460 0.067 0.000 1.157 89 Y HN 0.933 nan 8.280 nan 0.000 0.444 90 G N 0.422 109.332 108.800 0.184 0.000 2.608 90 G HA2 0.609 4.569 3.960 0.000 0.000 0.291 90 G HA3 0.609 4.569 3.960 0.000 0.000 0.291 90 G C -1.894 173.077 174.900 0.118 0.000 1.425 90 G CA -0.913 44.271 45.100 0.139 0.000 0.787 90 G HN 0.465 nan 8.290 nan 0.000 0.484 91 K N 1.506 121.967 120.400 0.102 0.000 2.592 91 K HA 0.763 5.083 4.320 0.000 0.000 0.212 91 K C -2.193 174.464 176.600 0.095 0.000 1.013 91 K CA -1.272 55.073 56.287 0.096 0.000 1.034 91 K CB 0.692 33.240 32.500 0.080 0.000 1.292 91 K HN 0.697 nan 8.250 nan 0.000 0.521 92 P HA 0.700 nan 4.420 nan 0.000 0.285 92 P C -0.644 176.739 177.300 0.138 0.000 1.269 92 P CA -0.581 62.613 63.100 0.156 0.000 0.844 92 P CB 1.846 33.719 31.700 0.288 0.000 1.094 93 A N 1.353 124.250 122.820 0.128 0.000 2.302 93 A HA 0.527 4.847 4.320 0.000 0.000 0.295 93 A C 0.744 178.414 177.584 0.143 0.000 1.235 93 A CA -0.278 51.827 52.037 0.113 0.000 0.876 93 A CB -0.412 18.636 19.000 0.080 0.000 1.133 93 A HN 0.683 nan 8.150 nan 0.000 0.533 94 T N -0.137 114.502 114.554 0.142 0.000 2.902 94 T HA 0.705 5.056 4.350 0.000 0.000 0.280 94 T C -0.568 174.269 174.700 0.228 0.000 0.992 94 T CA -0.468 61.734 62.100 0.170 0.000 1.015 94 T CB 0.896 69.823 68.868 0.099 0.000 1.044 94 T HN 0.869 nan 8.240 nan 0.000 0.520 95 F N 1.428 121.408 119.950 0.049 0.000 2.591 95 F HA 0.652 5.179 4.527 0.000 0.000 0.309 95 F C -1.993 173.854 175.800 0.077 0.000 1.098 95 F CA -1.405 56.627 58.000 0.053 0.000 0.937 95 F CB 1.950 40.952 39.000 0.005 0.000 1.250 95 F HN 0.837 nan 8.300 nan 0.000 0.447 96 Y N 5.509 125.191 120.300 -1.030 0.000 2.441 96 Y HA 0.508 5.058 4.550 0.000 0.000 0.334 96 Y C -1.188 174.098 175.900 -1.025 0.000 1.061 96 Y CA -0.237 57.385 58.100 -0.797 0.000 1.032 96 Y CB 1.481 39.717 38.460 -0.374 0.000 1.266 96 Y HN 0.830 nan 8.280 nan 0.000 0.441 97 Q N 4.144 123.385 119.800 -0.931 0.000 2.857 97 Q HA 0.691 5.032 4.340 0.000 0.000 0.319 97 Q C -2.091 173.678 176.000 -0.385 0.000 0.963 97 Q CA -1.428 54.154 55.803 -0.367 0.000 0.770 97 Q CB 3.102 31.800 28.738 -0.066 0.000 1.492 97 Q HN 0.818 nan 8.270 nan 0.000 0.493 98 M N 0.805 120.364 119.600 -0.070 0.000 2.294 98 M HA 0.382 4.862 4.480 0.000 0.000 0.280 98 M C -2.186 174.140 176.300 0.043 0.000 1.085 98 M CA 0.973 56.258 55.300 -0.026 0.000 0.969 98 M CB 1.843 34.478 32.600 0.058 0.000 1.770 98 M HN 0.721 nan 8.290 nan 0.000 0.485 99 Q N 2.117 121.947 119.800 0.050 0.000 2.131 99 Q HA -0.051 4.289 4.340 0.000 0.000 0.275 99 Q C -0.385 175.632 176.000 0.028 0.000 1.075 99 Q CA 1.031 56.853 55.803 0.032 0.000 0.534 99 Q CB -3.153 25.574 28.738 -0.018 0.000 0.855 99 Q HN 1.048 nan 8.270 nan 0.000 0.331 100 D N 0.406 120.828 120.400 0.036 0.000 2.190 100 D HA -0.167 4.473 4.640 0.000 0.000 0.200 100 D C 1.096 177.410 176.300 0.023 0.000 0.992 100 D CA 1.276 55.294 54.000 0.030 0.000 0.854 100 D CB -0.033 40.785 40.800 0.031 0.000 0.936 100 D HN 1.017 nan 8.370 nan 0.000 0.462 101 N N 0.532 119.244 118.700 0.021 0.000 3.091 101 N HA 0.097 4.837 4.740 0.000 0.000 0.301 101 N C 1.090 176.607 175.510 0.012 0.000 1.325 101 N CA 0.452 53.511 53.050 0.016 0.000 1.143 101 N CB 0.007 38.504 38.487 0.016 0.000 1.450 101 N HN 0.267 nan 8.380 nan 0.000 0.542 102 G N -0.393 108.414 108.800 0.012 0.000 2.320 102 G HA2 -0.380 3.580 3.960 0.000 0.000 0.291 102 G HA3 -0.380 3.580 3.960 0.000 0.000 0.291 102 G C 0.343 175.243 174.900 0.001 0.000 0.994 102 G CA 1.144 46.251 45.100 0.011 0.000 0.760 102 G HN 0.893 nan 8.290 nan 0.000 0.514 103 K N 1.020 121.414 120.400 -0.010 0.000 2.414 103 K HA 0.728 5.048 4.320 0.000 0.000 0.251 103 K C -1.728 174.823 176.600 -0.083 0.000 1.037 103 K CA -1.317 54.951 56.287 -0.031 0.000 0.980 103 K CB 1.022 33.512 32.500 -0.018 0.000 1.280 103 K HN 0.299 nan 8.250 nan 0.000 0.451 104 P HA 0.248 nan 4.420 nan 0.000 0.272 104 P C -0.514 176.576 177.300 -0.349 0.000 1.223 104 P CA -0.292 62.617 63.100 -0.319 0.000 0.784 104 P CB 1.173 32.694 31.700 -0.298 0.000 0.923 105 V N 1.926 121.544 119.914 -0.493 0.000 2.326 105 V HA 0.245 4.365 4.120 0.000 0.000 0.281 105 V C 0.568 176.437 176.094 -0.374 0.000 1.015 105 V CA -0.556 61.523 62.300 -0.369 0.000 0.823 105 V CB 0.594 32.229 31.823 -0.313 0.000 1.009 105 V HN 0.457 nan 8.190 nan 0.000 0.436 106 E N 2.253 122.282 120.200 -0.285 0.000 2.376 106 E HA 0.705 5.055 4.350 0.000 0.000 0.254 106 E C 0.528 177.040 176.600 -0.147 0.000 1.213 106 E CA 0.683 56.969 56.400 -0.190 0.000 0.945 106 E CB 1.237 30.830 29.700 -0.179 0.000 1.057 106 E HN 0.980 nan 8.360 nan 0.000 0.479 107 G N 1.902 110.659 108.800 -0.072 0.000 2.110 107 G HA2 0.103 4.063 3.960 0.000 0.000 0.218 107 G HA3 0.103 4.063 3.960 0.000 0.000 0.218 107 G C -1.749 173.187 174.900 0.060 0.000 2.460 107 G CA -0.756 44.293 45.100 -0.085 0.000 0.838 107 G HN 0.592 nan 8.290 nan 0.000 0.534 108 H N 1.407 120.422 119.070 -0.091 0.000 2.551 108 H HA 0.873 5.429 4.556 0.000 0.000 0.321 108 H C -0.015 175.332 175.328 0.032 0.000 1.028 108 H CA -0.221 55.830 56.048 0.005 0.000 1.215 108 H CB 1.444 31.221 29.762 0.025 0.000 1.414 108 H HN 0.651 nan 8.280 nan 0.000 0.480 109 A N 2.861 125.670 122.820 -0.018 0.000 3.521 109 A HA 0.494 4.814 4.320 0.000 0.000 0.181 109 A C 0.935 178.540 177.584 0.035 0.000 1.386 109 A CA 0.029 52.042 52.037 -0.041 0.000 0.873 109 A CB 0.233 19.209 19.000 -0.039 0.000 1.634 109 A HN 0.775 nan 8.150 nan 0.000 0.551 110 S N -2.172 113.548 115.700 0.035 0.000 2.649 110 S HA 0.259 4.729 4.470 0.000 0.000 0.246 110 S C 0.128 174.760 174.600 0.054 0.000 1.057 110 S CA 0.431 58.671 58.200 0.067 0.000 1.051 110 S CB 0.066 63.313 63.200 0.078 0.000 1.018 110 S HN 0.759 nan 8.310 nan 0.000 0.569 111 Q N 1.551 121.357 119.800 0.010 0.000 2.309 111 Q HA 0.637 4.977 4.340 0.000 0.000 0.270 111 Q C -1.071 174.878 176.000 -0.084 0.000 1.023 111 Q CA -0.423 55.347 55.803 -0.054 0.000 0.758 111 Q CB 1.404 30.152 28.738 0.017 0.000 1.247 111 Q HN 0.350 nan 8.270 nan 0.000 0.455 112 M N 3.478 122.981 119.600 -0.162 0.000 2.578 112 M HA 0.503 4.983 4.480 0.000 0.000 0.321 112 M C -1.800 174.466 176.300 -0.056 0.000 1.182 112 M CA -0.504 54.738 55.300 -0.097 0.000 0.965 112 M CB 1.772 34.338 32.600 -0.056 0.000 1.694 112 M HN 1.037 nan 8.290 nan 0.000 0.461 113 H N 2.204 121.218 119.070 -0.094 0.000 3.026 113 H HA 0.454 5.010 4.556 0.000 0.000 0.352 113 H C -2.417 172.948 175.328 0.061 0.000 1.090 113 H CA -0.371 55.677 56.048 -0.000 0.000 1.268 113 H CB 1.413 31.191 29.762 0.026 0.000 1.816 113 H HN 0.579 nan 8.280 nan 0.000 0.518 114 Y N 3.388 123.693 120.300 0.007 0.000 2.317 114 Y HA 0.226 4.776 4.550 0.000 0.000 0.325 114 Y C -0.897 175.078 175.900 0.124 0.000 1.066 114 Y CA -0.981 57.182 58.100 0.105 0.000 1.203 114 Y CB 1.478 39.969 38.460 0.052 0.000 1.127 114 Y HN 0.711 nan 8.280 nan 0.000 0.451 115 E N 6.384 126.924 120.200 0.567 0.000 2.122 115 E HA 0.104 4.455 4.350 0.000 0.000 0.288 115 E C 0.892 177.723 176.600 0.385 0.000 1.260 115 E CA -0.062 56.561 56.400 0.372 0.000 1.344 115 E CB 0.376 30.217 29.700 0.236 0.000 1.337 115 E HN 0.702 nan 8.360 nan 0.000 0.484 116 L N 1.110 122.566 121.223 0.389 0.000 2.171 116 L HA -0.342 3.998 4.340 0.000 0.000 0.216 116 L C 2.345 179.336 176.870 0.201 0.000 1.084 116 L CA 2.054 57.051 54.840 0.262 0.000 0.771 116 L CB -0.472 41.564 42.059 -0.038 0.000 0.890 116 L HN 0.460 nan 8.230 nan 0.000 0.437 117 A N -0.855 122.051 122.820 0.143 0.000 2.070 117 A HA -0.118 4.202 4.320 0.000 0.000 0.220 117 A C 2.433 180.079 177.584 0.103 0.000 1.159 117 A CA 2.211 54.306 52.037 0.097 0.000 0.656 117 A CB -0.563 18.477 19.000 0.066 0.000 0.800 117 A HN 0.422 nan 8.150 nan 0.000 0.453 118 K N -1.500 118.983 120.400 0.139 0.000 2.412 118 K HA 0.308 4.628 4.320 0.000 0.000 0.202 118 K C 0.063 176.766 176.600 0.172 0.000 1.102 118 K CA 0.524 56.886 56.287 0.124 0.000 1.027 118 K CB 0.051 32.603 32.500 0.085 0.000 0.931 118 K HN 0.315 nan 8.250 nan 0.000 0.557 119 D N -0.837 119.718 120.400 0.258 0.000 4.520 119 D HA -0.117 4.523 4.640 0.000 0.000 0.245 119 D C -1.147 175.269 176.300 0.193 0.000 1.068 119 D CA 0.855 55.023 54.000 0.281 0.000 1.211 119 D CB -1.280 39.638 40.800 0.197 0.000 0.818 119 D HN 0.441 nan 8.370 nan 0.000 0.392 120 F N 1.354 121.236 119.950 -0.113 0.000 2.628 120 F HA 0.582 5.109 4.527 0.000 0.000 0.309 120 F C -1.070 174.483 175.800 -0.411 0.000 1.108 120 F CA -0.464 57.426 58.000 -0.183 0.000 0.971 120 F CB 1.570 40.544 39.000 -0.043 0.000 1.279 120 F HN -0.038 nan 8.300 nan 0.000 0.441 121 V N 4.169 123.556 119.914 -0.878 0.000 2.962 121 V HA 0.807 4.927 4.120 0.000 0.000 0.313 121 V C -1.233 174.517 176.094 -0.574 0.000 1.099 121 V CA -1.016 60.877 62.300 -0.677 0.000 0.971 121 V CB 1.751 33.129 31.823 -0.743 0.000 1.028 121 V HN 0.608 nan 8.190 nan 0.000 0.430 122 V N 3.964 123.729 119.914 -0.249 0.000 2.623 122 V HA 0.460 4.581 4.120 0.000 0.000 0.304 122 V C -0.934 175.091 176.094 -0.115 0.000 1.054 122 V CA -0.403 61.817 62.300 -0.134 0.000 0.882 122 V CB 2.050 33.863 31.823 -0.016 0.000 1.002 122 V HN 0.642 nan 8.190 nan 0.000 0.424 123 L N 4.508 125.668 121.223 -0.105 0.000 2.294 123 L HA 0.596 4.937 4.340 0.000 0.000 0.283 123 L C -0.113 176.737 176.870 -0.032 0.000 1.015 123 L CA 0.062 54.852 54.840 -0.083 0.000 0.831 123 L CB 1.837 43.831 42.059 -0.109 0.000 1.217 123 L HN 0.680 nan 8.230 nan 0.000 0.420 124 T N 0.625 115.169 114.554 -0.016 0.000 2.856 124 T HA 0.685 5.035 4.350 0.000 0.000 0.283 124 T C 0.178 174.887 174.700 0.015 0.000 1.008 124 T CA -0.586 61.519 62.100 0.008 0.000 0.997 124 T CB 1.993 70.874 68.868 0.021 0.000 0.992 124 T HN 0.866 nan 8.240 nan 0.000 0.454 125 G N 2.570 111.382 108.800 0.021 0.000 3.445 125 G HA2 -0.195 3.766 3.960 0.000 0.000 0.634 125 G HA3 -0.195 3.766 3.960 0.000 0.000 0.634 125 G C -0.002 174.906 174.900 0.014 0.000 0.909 125 G CA -0.175 44.941 45.100 0.025 0.000 0.740 125 G HN 1.242 nan 8.290 nan 0.000 0.441 126 N N -1.529 117.177 118.700 0.009 0.000 2.705 126 N HA 0.003 4.743 4.740 0.000 0.000 0.255 126 N C 0.692 176.173 175.510 -0.048 0.000 1.008 126 N CA 1.682 54.730 53.050 -0.004 0.000 0.742 126 N CB -0.713 37.785 38.487 0.017 0.000 0.906 126 N HN 1.955 nan 8.380 nan 0.000 0.541 127 A N 1.250 124.044 122.820 -0.043 0.000 2.282 127 A HA 0.642 4.962 4.320 0.000 0.000 0.319 127 A C -0.485 177.083 177.584 -0.027 0.000 1.121 127 A CA -0.302 51.691 52.037 -0.075 0.000 0.836 127 A CB 0.787 19.762 19.000 -0.042 0.000 1.146 127 A HN 0.648 nan 8.150 nan 0.000 0.494 128 Y N 1.506 121.661 120.300 -0.243 0.000 2.265 128 Y HA 0.400 4.950 4.550 -0.000 0.000 0.324 128 Y C -1.680 174.150 175.900 -0.117 0.000 1.197 128 Y CA -0.824 57.166 58.100 -0.183 0.000 1.318 128 Y CB 0.607 38.941 38.460 -0.211 0.000 1.223 128 Y HN 0.649 nan 8.280 nan 0.000 0.419 129 L N 6.364 127.512 121.223 -0.124 0.000 2.356 129 L HA 0.335 4.675 4.340 0.000 0.000 0.282 129 L C 0.346 177.047 176.870 -0.281 0.000 1.132 129 L CA 0.440 55.118 54.840 -0.269 0.000 0.923 129 L CB 0.588 42.513 42.059 -0.222 0.000 1.278 129 L HN 0.792 nan 8.230 nan 0.000 0.436 130 Q N 2.859 122.318 119.800 -0.568 0.000 2.631 130 Q HA 0.234 4.574 4.340 0.000 0.000 0.210 130 Q C -0.611 175.277 176.000 -0.186 0.000 1.094 130 Q CA 0.101 55.742 55.803 -0.270 0.000 1.055 130 Q CB 0.663 29.215 28.738 -0.310 0.000 1.261 130 Q HN 0.686 nan 8.270 nan 0.000 0.615 131 Q N -1.438 118.302 119.800 -0.101 0.000 2.874 131 Q HA 0.347 4.688 4.340 0.000 0.000 0.303 131 Q C -1.634 174.333 176.000 -0.054 0.000 0.876 131 Q CA 0.015 55.753 55.803 -0.109 0.000 0.765 131 Q CB 1.035 29.714 28.738 -0.098 0.000 1.478 131 Q HN 0.625 nan 8.270 nan 0.000 0.434 132 V N 1.950 121.833 119.914 -0.052 0.000 2.529 132 V HA 0.136 4.256 4.120 0.000 0.000 0.292 132 V C 0.875 176.965 176.094 -0.008 0.000 1.028 132 V CA 1.972 64.258 62.300 -0.024 0.000 1.074 132 V CB -0.602 31.208 31.823 -0.022 0.000 0.958 132 V HN 0.925 nan 8.190 nan 0.000 0.481 133 D N 2.516 122.917 120.400 0.002 0.000 3.737 133 D HA -0.248 4.392 4.640 0.000 0.000 0.202 133 D C 0.549 176.857 176.300 0.014 0.000 1.425 133 D CA 2.233 56.238 54.000 0.008 0.000 2.310 133 D CB -1.572 39.231 40.800 0.006 0.000 1.268 133 D HN 1.981 nan 8.370 nan 0.000 0.410 134 S N 0.762 116.470 115.700 0.013 0.000 2.528 134 S HA 0.473 4.943 4.470 0.000 0.000 0.303 134 S C -0.033 174.587 174.600 0.033 0.000 1.123 134 S CA -0.434 57.778 58.200 0.019 0.000 1.138 134 S CB 0.763 63.970 63.200 0.012 0.000 0.984 134 S HN 0.700 nan 8.310 nan 0.000 0.474 135 N N 2.674 121.414 118.700 0.068 0.000 2.483 135 N HA 0.447 5.187 4.740 0.000 0.000 0.269 135 N C -0.978 174.596 175.510 0.107 0.000 1.209 135 N CA -0.502 52.639 53.050 0.152 0.000 0.969 135 N CB 0.551 39.190 38.487 0.253 0.000 1.173 135 N HN 0.540 nan 8.380 nan 0.000 0.475 136 I N -0.143 120.522 120.570 0.158 0.000 2.563 136 I HA 0.104 4.274 4.170 0.000 0.000 0.285 136 I C -0.830 175.363 176.117 0.127 0.000 1.123 136 I CA -0.543 60.803 61.300 0.076 0.000 1.059 136 I CB 2.020 40.030 38.000 0.018 0.000 1.229 136 I HN 0.311 nan 8.210 nan 0.000 0.442 137 K N 3.364 123.770 120.400 0.009 0.000 2.253 137 K HA 0.896 5.216 4.320 0.000 0.000 0.277 137 K C 0.288 176.875 176.600 -0.022 0.000 1.053 137 K CA -0.631 55.636 56.287 -0.033 0.000 0.892 137 K CB 1.242 33.602 32.500 -0.232 0.000 1.102 137 K HN 0.892 nan 8.250 nan 0.000 0.469 138 G N 0.197 109.000 108.800 0.006 0.000 3.195 138 G HA2 0.389 4.350 3.960 0.000 0.000 0.217 138 G HA3 0.389 4.350 3.960 0.000 0.000 0.217 138 G C -0.645 174.261 174.900 0.010 0.000 1.166 138 G CA -0.359 44.740 45.100 -0.001 0.000 0.812 138 G HN 0.506 nan 8.290 nan 0.000 0.617 139 D N -0.689 119.729 120.400 0.031 0.000 2.526 139 D HA 0.300 4.940 4.640 0.000 0.000 0.293 139 D C 0.946 177.277 176.300 0.052 0.000 1.081 139 D CA 1.116 55.138 54.000 0.037 0.000 0.924 139 D CB 0.695 41.521 40.800 0.044 0.000 1.498 139 D HN 0.550 nan 8.370 nan 0.000 0.497 140 K N 1.160 121.619 120.400 0.099 0.000 2.604 140 K HA 0.656 4.977 4.320 0.000 0.000 0.247 140 K C -0.669 176.040 176.600 0.183 0.000 0.956 140 K CA -0.452 55.910 56.287 0.124 0.000 0.896 140 K CB 0.098 32.677 32.500 0.132 0.000 1.131 140 K HN 0.059 nan 8.250 nan 0.000 0.440 141 I N 2.894 123.510 120.570 0.077 0.000 2.390 141 I HA 0.324 4.494 4.170 0.000 0.000 0.283 141 I C 0.875 176.981 176.117 -0.018 0.000 1.016 141 I CA -0.956 60.363 61.300 0.032 0.000 1.151 141 I CB 1.870 39.852 38.000 -0.030 0.000 1.293 141 I HN 0.723 nan 8.210 nan 0.000 0.458 142 T N 2.679 117.247 114.554 0.022 0.000 2.847 142 T HA 0.554 4.904 4.350 0.000 0.000 0.279 142 T C -0.916 173.692 174.700 -0.152 0.000 0.984 142 T CA -0.305 61.710 62.100 -0.143 0.000 0.988 142 T CB 1.741 70.589 68.868 -0.034 0.000 1.040 142 T HN 0.486 nan 8.240 nan 0.000 0.528 143 Y N 0.728 120.684 120.300 -0.574 0.000 2.376 143 Y HA 0.439 4.989 4.550 -0.000 0.000 0.321 143 Y C -1.921 173.677 175.900 -0.503 0.000 1.189 143 Y CA -1.362 56.479 58.100 -0.431 0.000 1.069 143 Y CB 1.292 39.538 38.460 -0.358 0.000 1.292 143 Y HN 0.709 nan 8.280 nan 0.000 0.430 144 L N 7.840 128.591 121.223 -0.786 0.000 2.255 144 L HA 0.304 4.644 4.340 0.000 0.000 0.289 144 L C 0.590 177.002 176.870 -0.763 0.000 1.046 144 L CA -0.002 54.517 54.840 -0.536 0.000 0.816 144 L CB 1.188 43.087 42.059 -0.267 0.000 1.197 144 L HN 0.831 nan 8.230 nan 0.000 0.427 145 V N 4.124 123.825 119.914 -0.354 0.000 2.591 145 V HA -0.162 3.958 4.120 0.000 0.000 0.249 145 V C 2.726 178.793 176.094 -0.045 0.000 1.053 145 V CA 1.571 63.830 62.300 -0.069 0.000 1.068 145 V CB -1.175 30.769 31.823 0.202 0.000 0.689 145 V HN 0.867 nan 8.190 nan 0.000 0.462 146 K N 1.575 121.954 120.400 -0.035 0.000 2.113 146 K HA -0.225 4.096 4.320 0.000 0.000 0.208 146 K C 1.411 177.997 176.600 -0.023 0.000 1.047 146 K CA 2.159 58.448 56.287 0.003 0.000 0.928 146 K CB -0.451 32.062 32.500 0.023 0.000 0.716 146 K HN 0.830 nan 8.250 nan 0.000 0.446 147 E N -3.105 117.050 120.200 -0.075 0.000 3.293 147 E HA 0.389 4.739 4.350 0.000 0.000 0.174 147 E C 0.425 176.954 176.600 -0.117 0.000 0.958 147 E CA 0.515 56.874 56.400 -0.068 0.000 1.352 147 E CB -0.245 29.428 29.700 -0.044 0.000 1.066 147 E HN 0.625 nan 8.360 nan 0.000 0.448 148 Q N -1.458 118.228 119.800 -0.190 0.000 2.305 148 Q HA -0.294 4.046 4.340 0.000 0.000 0.203 148 Q C 0.716 176.535 176.000 -0.301 0.000 0.663 148 Q CA 1.941 57.621 55.803 -0.204 0.000 1.389 148 Q CB -2.899 25.820 28.738 -0.031 0.000 1.566 148 Q HN 1.037 nan 8.270 nan 0.000 0.755 149 K N -0.005 120.199 120.400 -0.327 0.000 2.350 149 K HA 0.796 5.116 4.320 0.000 0.000 0.279 149 K C 0.218 176.614 176.600 -0.340 0.000 1.027 149 K CA 0.597 56.739 56.287 -0.243 0.000 0.969 149 K CB 1.022 33.430 32.500 -0.153 0.000 0.954 149 K HN 1.157 nan 8.250 nan 0.000 0.474 150 M N 1.122 120.641 119.600 -0.135 0.000 2.619 150 M HA 0.467 4.947 4.480 0.000 0.000 0.297 150 M C -1.493 174.782 176.300 -0.042 0.000 1.229 150 M CA -0.581 54.706 55.300 -0.021 0.000 0.860 150 M CB 2.296 35.008 32.600 0.187 0.000 1.741 150 M HN 0.846 nan 8.290 nan 0.000 0.462 151 Q N 1.000 120.770 119.800 -0.051 0.000 2.391 151 Q HA 0.788 5.128 4.340 0.000 0.000 0.279 151 Q C -1.938 173.913 176.000 -0.248 0.000 1.028 151 Q CA -0.794 54.904 55.803 -0.175 0.000 0.836 151 Q CB 2.929 31.609 28.738 -0.096 0.000 1.414 151 Q HN 0.798 nan 8.270 nan 0.000 0.397 152 A N 1.684 124.183 122.820 -0.535 0.000 2.486 152 A HA 0.908 5.228 4.320 0.000 0.000 0.300 152 A C -1.804 175.367 177.584 -0.689 0.000 1.048 152 A CA -0.381 51.419 52.037 -0.395 0.000 0.696 152 A CB 0.973 19.862 19.000 -0.185 0.000 1.278 152 A HN 0.515 nan 8.150 nan 0.000 0.405 153 F N 0.699 120.642 119.950 -0.010 0.000 2.588 153 F HA 0.692 5.219 4.527 0.001 0.000 0.310 153 F C 0.590 176.385 175.800 -0.008 0.000 1.082 153 F CA -0.310 57.685 58.000 -0.008 0.000 0.929 153 F CB 2.751 41.747 39.000 -0.007 0.000 1.254 153 F HN 0.638 nan 8.300 nan 0.000 0.455 154 S N -0.777 115.029 115.700 0.176 0.000 2.542 154 S HA 0.746 5.216 4.470 0.000 0.000 0.293 154 S C -0.885 173.765 174.600 0.082 0.000 1.089 154 S CA -0.647 57.609 58.200 0.092 0.000 0.961 154 S CB 1.155 64.382 63.200 0.045 0.000 1.062 154 S HN 0.822 nan 8.310 nan 0.000 0.483 155 D N 0.701 121.133 120.400 0.054 0.000 2.399 155 D HA 0.518 5.158 4.640 0.000 0.000 0.241 155 D C 0.520 176.838 176.300 0.031 0.000 1.133 155 D CA 0.033 54.056 54.000 0.038 0.000 0.890 155 D CB -0.077 40.740 40.800 0.028 0.000 1.201 155 D HN 1.108 nan 8.370 nan 0.000 0.432 156 K N -0.127 120.289 120.400 0.026 0.000 2.484 156 K HA 0.539 4.859 4.320 0.000 0.000 0.280 156 K C 1.664 178.274 176.600 0.016 0.000 1.013 156 K CA 0.384 56.684 56.287 0.021 0.000 1.029 156 K CB -0.131 32.380 32.500 0.017 0.000 0.902 156 K HN 2.303 nan 8.250 nan 0.000 0.481 157 G N -1.264 107.544 108.800 0.013 0.000 2.176 157 G HA2 0.127 4.087 3.960 0.000 0.000 0.253 157 G HA3 0.127 4.087 3.960 0.000 0.000 0.253 157 G C 0.363 175.268 174.900 0.008 0.000 0.979 157 G CA 1.277 46.383 45.100 0.009 0.000 0.641 157 G HN 1.733 nan 8.290 nan 0.000 0.530 158 K N -0.815 119.592 120.400 0.011 0.000 2.385 158 K HA 1.066 5.387 4.320 0.000 0.000 0.248 158 K C -0.180 176.424 176.600 0.007 0.000 0.955 158 K CA 0.833 57.125 56.287 0.008 0.000 0.816 158 K CB 1.212 33.718 32.500 0.011 0.000 1.250 158 K HN 1.657 nan 8.250 nan 0.000 0.434 159 R N 0.188 120.687 120.500 -0.001 0.000 2.828 159 R HA 0.861 5.201 4.340 0.000 0.000 0.264 159 R C -0.083 176.208 176.300 -0.015 0.000 1.022 159 R CA -0.121 55.975 56.100 -0.007 0.000 1.021 159 R CB 0.803 31.096 30.300 -0.012 0.000 1.163 159 R HN 0.827 nan 8.270 nan 0.000 0.494 160 V N 0.475 120.376 119.914 -0.022 0.000 2.997 160 V HA 0.732 4.852 4.120 0.000 0.000 0.311 160 V C 0.313 176.382 176.094 -0.042 0.000 1.066 160 V CA -0.378 61.902 62.300 -0.034 0.000 1.039 160 V CB 1.927 33.722 31.823 -0.046 0.000 1.081 160 V HN 0.991 nan 8.190 nan 0.000 0.467 161 T N 1.104 115.626 114.554 -0.053 0.000 2.916 161 T HA 0.656 5.006 4.350 0.000 0.000 0.305 161 T C -0.694 173.968 174.700 -0.064 0.000 1.119 161 T CA -0.491 61.571 62.100 -0.063 0.000 1.008 161 T CB 1.927 70.743 68.868 -0.087 0.000 1.129 161 T HN 0.784 nan 8.240 nan 0.000 0.480 162 T N 1.452 115.973 114.554 -0.055 0.000 2.932 162 T HA 0.696 5.046 4.350 0.000 0.000 0.318 162 T C -0.667 174.010 174.700 -0.038 0.000 1.265 162 T CA -0.784 61.291 62.100 -0.042 0.000 1.036 162 T CB 1.590 70.442 68.868 -0.027 0.000 1.209 162 T HN 0.739 nan 8.240 nan 0.000 0.484 163 V N 0.726 120.622 119.914 -0.031 0.000 3.141 163 V HA 0.817 4.937 4.120 0.000 0.000 0.312 163 V C -0.165 175.924 176.094 -0.007 0.000 1.157 163 V CA -1.117 61.170 62.300 -0.021 0.000 1.041 163 V CB 1.606 33.414 31.823 -0.025 0.000 1.071 163 V HN 0.908 nan 8.190 nan 0.000 0.441 164 L N -0.353 120.867 121.223 -0.005 0.000 3.500 164 L HA 0.738 5.078 4.340 0.000 0.000 0.320 164 L C 0.863 177.734 176.870 0.001 0.000 1.205 164 L CA 0.328 55.168 54.840 0.001 0.000 1.117 164 L CB -0.222 41.836 42.059 -0.000 0.000 1.542 164 L HN 0.770 nan 8.230 nan 0.000 0.622 165 V N 0.000 119.913 119.914 -0.001 0.000 2.409 165 V HA 0.000 4.120 4.120 0.000 0.000 0.244 165 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 165 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556