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 2g3d_1_B DATA FIRST_RESID 66 DATA SEQUENCE AGVQCFSRYP DHMKQHDFFK SAMPEGYVQE RTISFKDDGN YKTRAEVKFE DATA SEQUENCE GDTLVNRIEL KGIDFKEDGN ILGHKLEYNY NSHNVYITAD KQKNGIKANF DATA SEQUENCE KIRHNIEDGS VQLADHYQQN TPIGDGPVLL PDNHYLSTQS ALSKDPNEKR DATA SEQUENCE DHMVLLEFVT AAGIT 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 66 A HA 0.000 nan 4.320 nan 0.000 0.244 66 A C 0.000 177.651 177.584 0.112 0.000 1.274 66 A CA 0.000 52.087 52.037 0.083 0.000 0.836 66 A CB 0.000 19.046 19.000 0.077 0.000 0.831 67 G N -0.168 108.693 108.800 0.102 0.000 2.494 67 G HA2 0.347 4.307 3.960 -0.000 0.000 0.216 67 G HA3 0.347 4.307 3.960 -0.000 0.000 0.216 67 G C 0.619 175.593 174.900 0.124 0.000 1.140 67 G CA 1.763 46.934 45.100 0.120 0.000 0.801 67 G HN 1.653 nan 8.290 nan 0.000 0.536 68 V N -2.067 117.908 119.914 0.102 0.000 2.361 68 V HA 0.428 4.548 4.120 -0.000 0.000 0.252 68 V C 0.617 176.759 176.094 0.080 0.000 0.986 68 V CA -0.584 61.801 62.300 0.142 0.000 1.033 68 V CB 0.443 32.414 31.823 0.247 0.000 1.282 68 V HN 0.203 nan 8.190 nan 0.000 0.514 69 Q N 0.635 120.367 119.800 -0.113 0.000 2.488 69 Q HA -0.070 4.270 4.340 -0.000 0.000 0.211 69 Q C 2.060 177.795 176.000 -0.441 0.000 0.967 69 Q CA 1.503 57.028 55.803 -0.464 0.000 0.926 69 Q CB -0.069 28.011 28.738 -1.097 0.000 0.992 69 Q HN 1.096 nan 8.270 nan 0.000 0.506 70 C N -1.323 117.877 119.300 -0.167 0.000 2.422 70 C HA -0.037 4.423 4.460 -0.000 0.000 0.286 70 C C 1.564 176.377 174.990 -0.296 0.000 1.412 70 C CA -0.192 58.750 59.018 -0.127 0.000 1.786 70 C CB -1.350 26.288 27.740 -0.169 0.000 1.835 70 C HN 0.259 nan 8.230 nan 0.000 0.533 71 F N 2.102 122.054 119.950 0.003 0.000 2.732 71 F HA 0.233 4.759 4.527 -0.002 0.000 0.303 71 F C 1.486 177.294 175.800 0.013 0.000 1.110 71 F CA -0.118 57.886 58.000 0.008 0.000 1.355 71 F CB -0.516 38.463 39.000 -0.035 0.000 1.081 71 F HN 0.037 nan 8.300 nan 0.000 0.565 72 S N 0.871 116.651 115.700 0.133 0.000 2.568 72 S HA 0.090 4.559 4.470 -0.000 0.000 0.282 72 S C 0.533 175.227 174.600 0.157 0.000 1.338 72 S CA -0.574 57.688 58.200 0.102 0.000 1.045 72 S CB 0.592 63.842 63.200 0.084 0.000 0.873 72 S HN 0.281 nan 8.310 nan 0.000 0.516 73 R N 1.968 122.510 120.500 0.070 0.000 2.210 73 R HA 0.165 4.505 4.340 -0.000 0.000 0.338 73 R C -1.512 174.781 176.300 -0.013 0.000 1.062 73 R CA -0.199 55.947 56.100 0.076 0.000 0.902 73 R CB 0.084 30.414 30.300 0.051 0.000 1.050 73 R HN 0.565 nan 8.270 nan 0.000 0.461 74 Y N 6.405 126.703 120.300 -0.005 0.000 2.350 74 Y HA 0.265 4.814 4.550 -0.000 0.000 0.340 74 Y C -1.713 174.142 175.900 -0.074 0.000 1.006 74 Y CA -2.303 55.766 58.100 -0.053 0.000 1.166 74 Y CB 1.102 39.532 38.460 -0.049 0.000 1.168 74 Y HN 0.585 nan 8.280 nan 0.000 0.502 75 P HA -0.081 nan 4.420 nan 0.000 0.266 75 P C 0.521 177.796 177.300 -0.041 0.000 1.193 75 P CA 0.305 63.376 63.100 -0.048 0.000 0.770 75 P CB 0.835 32.459 31.700 -0.128 0.000 0.836 76 D N 1.559 121.985 120.400 0.043 0.000 2.149 76 D HA -0.277 4.362 4.640 -0.000 0.000 0.194 76 D C 1.519 177.851 176.300 0.055 0.000 1.001 76 D CA 1.469 55.502 54.000 0.055 0.000 0.849 76 D CB -0.200 40.648 40.800 0.079 0.000 0.939 76 D HN 0.578 nan 8.370 nan 0.000 0.449 77 H N -0.710 118.388 119.070 0.046 0.000 2.546 77 H HA 0.015 4.570 4.556 -0.000 0.000 0.277 77 H C 1.229 176.612 175.328 0.092 0.000 1.004 77 H CA 0.623 56.702 56.048 0.051 0.000 1.231 77 H CB -0.340 29.442 29.762 0.032 0.000 1.382 77 H HN 0.339 nan 8.280 nan 0.000 0.580 78 M N 0.364 119.777 119.600 -0.312 0.000 2.346 78 M HA 0.147 4.626 4.480 -0.000 0.000 0.280 78 M C 1.414 177.777 176.300 0.104 0.000 1.075 78 M CA -0.054 55.206 55.300 -0.068 0.000 0.989 78 M CB 0.603 33.072 32.600 -0.218 0.000 1.447 78 M HN 0.024 nan 8.290 nan 0.000 0.511 79 K N 1.130 121.541 120.400 0.018 0.000 2.362 79 K HA -0.113 4.207 4.320 -0.000 0.000 0.200 79 K C 1.929 178.440 176.600 -0.149 0.000 1.046 79 K CA 0.848 57.109 56.287 -0.043 0.000 0.952 79 K CB 0.056 32.539 32.500 -0.029 0.000 0.753 79 K HN 0.457 nan 8.250 nan 0.000 0.466 80 Q N 0.116 119.806 119.800 -0.183 0.000 2.515 80 Q HA -0.136 4.204 4.340 -0.000 0.000 0.212 80 Q C 0.368 176.022 176.000 -0.576 0.000 0.970 80 Q CA 1.235 56.828 55.803 -0.349 0.000 0.941 80 Q CB -0.003 28.521 28.738 -0.357 0.000 0.998 80 Q HN 0.513 nan 8.270 nan 0.000 0.518 81 H N 0.176 119.142 119.070 -0.173 0.000 2.592 81 H HA 0.193 4.749 4.556 -0.000 0.000 0.279 81 H C -0.524 174.595 175.328 -0.349 0.000 1.089 81 H CA -0.222 55.712 56.048 -0.190 0.000 1.150 81 H CB 0.715 30.343 29.762 -0.223 0.000 1.575 81 H HN 0.207 nan 8.280 nan 0.000 0.547 82 D N 0.950 121.042 120.400 -0.513 0.000 2.500 82 D HA -0.041 4.599 4.640 -0.000 0.000 0.219 82 D C 1.001 177.090 176.300 -0.352 0.000 1.137 82 D CA -0.588 52.934 54.000 -0.797 0.000 0.946 82 D CB -0.267 39.914 40.800 -1.032 0.000 1.022 82 D HN 0.062 nan 8.370 nan 0.000 0.518 83 F N 3.494 123.190 119.950 -0.424 0.000 2.095 83 F HA -0.177 4.351 4.527 0.001 0.000 0.298 83 F C 1.193 176.786 175.800 -0.344 0.000 1.104 83 F CA 1.488 59.229 58.000 -0.432 0.000 1.232 83 F CB -0.240 38.385 39.000 -0.625 0.000 0.987 83 F HN 0.226 nan 8.300 nan 0.000 0.475 84 F N 1.149 120.980 119.950 -0.198 0.000 2.069 84 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 84 F C 2.411 178.120 175.800 -0.152 0.000 1.113 84 F CA 1.959 59.843 58.000 -0.194 0.000 1.214 84 F CB -1.057 37.959 39.000 0.026 0.000 0.978 84 F HN -0.117 nan 8.300 nan 0.000 0.474 85 K N 0.084 120.494 120.400 0.016 0.000 2.155 85 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 85 K C 2.260 178.793 176.600 -0.112 0.000 1.052 85 K CA 1.361 57.626 56.287 -0.036 0.000 0.948 85 K CB -0.402 32.064 32.500 -0.056 0.000 0.728 85 K HN 0.316 nan 8.250 nan 0.000 0.448 86 S N 0.962 116.528 115.700 -0.223 0.000 2.419 86 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 86 S C 2.077 176.535 174.600 -0.236 0.000 1.016 86 S CA 0.954 59.017 58.200 -0.230 0.000 0.974 86 S CB -0.126 62.921 63.200 -0.255 0.000 0.786 86 S HN 0.266 nan 8.310 nan 0.000 0.492 87 A N 0.976 123.600 122.820 -0.327 0.000 2.208 87 A HA 0.396 4.716 4.320 -0.000 0.000 0.209 87 A C 0.980 178.531 177.584 -0.056 0.000 1.161 87 A CA 0.172 52.076 52.037 -0.222 0.000 0.782 87 A CB -0.334 18.488 19.000 -0.298 0.000 0.816 87 A HN 0.499 nan 8.150 nan 0.000 0.477 88 M N -0.004 119.584 119.600 -0.020 0.000 2.288 88 M HA 0.245 4.725 4.480 -0.000 0.000 0.334 88 M C -1.616 174.688 176.300 0.007 0.000 1.150 88 M CA -2.360 52.979 55.300 0.064 0.000 1.118 88 M CB 0.273 32.984 32.600 0.185 0.000 1.501 88 M HN -0.021 nan 8.290 nan 0.000 0.462 89 P HA 0.046 nan 4.420 nan 0.000 0.240 89 P C 0.394 177.761 177.300 0.112 0.000 1.190 89 P CA 0.800 63.975 63.100 0.124 0.000 0.781 89 P CB 0.325 32.013 31.700 -0.020 0.000 0.931 90 E N 0.481 120.706 120.200 0.042 0.000 2.153 90 E HA 0.166 4.516 4.350 -0.000 0.000 0.194 90 E C 1.369 177.977 176.600 0.013 0.000 0.988 90 E CA 1.243 57.660 56.400 0.027 0.000 0.811 90 E CB -0.631 29.078 29.700 0.016 0.000 0.746 90 E HN 0.356 nan 8.360 nan 0.000 0.466 91 G N -0.605 108.197 108.800 0.002 0.000 2.549 91 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.404 91 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.404 91 G C -1.251 173.664 174.900 0.026 0.000 1.292 91 G CA -0.565 44.489 45.100 -0.076 0.000 0.935 91 G HN 0.270 nan 8.290 nan 0.000 0.512 92 Y N -2.866 117.471 120.300 0.061 0.000 2.588 92 Y HA 0.759 5.309 4.550 0.001 0.000 0.343 92 Y C -0.087 175.887 175.900 0.124 0.000 1.065 92 Y CA -1.616 56.561 58.100 0.129 0.000 1.038 92 Y CB 1.082 39.691 38.460 0.249 0.000 1.297 92 Y HN 0.734 nan 8.280 nan 0.000 0.467 93 V N 2.817 122.937 119.914 0.344 0.000 2.498 93 V HA 0.342 4.462 4.120 -0.000 0.000 0.279 93 V C -0.370 175.923 176.094 0.332 0.000 1.048 93 V CA -0.417 62.031 62.300 0.247 0.000 0.967 93 V CB 1.144 33.059 31.823 0.153 0.000 0.988 93 V HN 0.849 nan 8.190 nan 0.000 0.473 94 Q N 3.609 123.583 119.800 0.289 0.000 2.325 94 Q HA 0.516 4.855 4.340 -0.000 0.000 0.270 94 Q C -1.044 175.044 176.000 0.147 0.000 1.020 94 Q CA -0.517 55.439 55.803 0.254 0.000 0.785 94 Q CB 1.797 30.749 28.738 0.357 0.000 1.259 94 Q HN 0.828 nan 8.270 nan 0.000 0.452 95 E N 3.129 123.380 120.200 0.085 0.000 2.238 95 E HA 0.576 4.926 4.350 -0.000 0.000 0.267 95 E C -1.066 175.542 176.600 0.013 0.000 0.887 95 E CA -0.862 55.568 56.400 0.049 0.000 0.769 95 E CB 2.193 31.907 29.700 0.023 0.000 1.187 95 E HN 0.427 nan 8.360 nan 0.000 0.416 96 R N 0.872 121.392 120.500 0.032 0.000 2.771 96 R HA 0.504 4.844 4.340 -0.000 0.000 0.274 96 R C -1.093 175.219 176.300 0.021 0.000 0.987 96 R CA -0.854 55.252 56.100 0.009 0.000 0.908 96 R CB 2.427 32.755 30.300 0.047 0.000 1.213 96 R HN 0.398 nan 8.270 nan 0.000 0.468 97 T N 2.652 117.210 114.554 0.007 0.000 2.786 97 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 97 T C -0.007 174.606 174.700 -0.145 0.000 0.992 97 T CA -0.460 61.639 62.100 -0.002 0.000 0.954 97 T CB 0.758 69.657 68.868 0.052 0.000 0.934 97 T HN 0.310 nan 8.240 nan 0.000 0.440 98 I N 2.798 123.241 120.570 -0.213 0.000 2.382 98 I HA 0.304 4.474 4.170 -0.000 0.000 0.285 98 I C 0.068 175.882 176.117 -0.506 0.000 1.007 98 I CA -0.535 60.433 61.300 -0.554 0.000 1.142 98 I CB 1.428 39.016 38.000 -0.685 0.000 1.289 98 I HN 0.488 nan 8.210 nan 0.000 0.453 99 S N 6.378 121.785 115.700 -0.488 0.000 2.448 99 S HA 0.498 4.968 4.470 -0.000 0.000 0.320 99 S C -0.420 173.949 174.600 -0.384 0.000 1.071 99 S CA -0.481 57.526 58.200 -0.320 0.000 1.113 99 S CB 0.243 63.326 63.200 -0.195 0.000 0.972 99 S HN 0.250 nan 8.310 nan 0.000 0.465 100 F N 2.870 122.718 119.950 -0.170 0.000 2.445 100 F HA 0.287 4.814 4.527 -0.001 0.000 0.359 100 F C 0.943 176.682 175.800 -0.102 0.000 1.101 100 F CA -0.678 57.261 58.000 -0.102 0.000 1.177 100 F CB 0.587 39.556 39.000 -0.052 0.000 1.110 100 F HN 0.380 nan 8.300 nan 0.000 0.522 101 K N 3.940 124.380 120.400 0.067 0.000 2.511 101 K HA -0.092 4.228 4.320 -0.000 0.000 0.280 101 K C 0.119 176.737 176.600 0.029 0.000 1.008 101 K CA 0.388 56.686 56.287 0.019 0.000 1.050 101 K CB 0.168 32.674 32.500 0.010 0.000 0.889 101 K HN 0.731 nan 8.250 nan 0.000 0.484 102 D N 1.747 122.143 120.400 -0.007 0.000 2.945 102 D HA -0.212 4.428 4.640 -0.000 0.000 0.225 102 D C -0.396 175.890 176.300 -0.024 0.000 1.158 102 D CA 1.380 55.371 54.000 -0.014 0.000 0.805 102 D CB -0.492 40.307 40.800 -0.001 0.000 1.098 102 D HN 0.707 nan 8.370 nan 0.000 0.426 103 D N -2.059 118.312 120.400 -0.049 0.000 3.236 103 D HA 0.534 5.173 4.640 -0.000 0.000 0.325 103 D C 0.639 176.744 176.300 -0.326 0.000 1.352 103 D CA 0.272 54.199 54.000 -0.122 0.000 0.979 103 D CB 0.560 41.347 40.800 -0.021 0.000 1.410 103 D HN 0.004 nan 8.370 nan 0.000 0.588 104 G N -0.776 107.500 108.800 -0.874 0.000 2.508 104 G HA2 0.487 4.446 3.960 -0.000 0.000 0.278 104 G HA3 0.487 4.446 3.960 -0.000 0.000 0.278 104 G C -0.484 173.905 174.900 -0.850 0.000 1.389 104 G CA -0.253 44.017 45.100 -1.383 0.000 1.050 104 G HN 0.660 nan 8.290 nan 0.000 0.522 105 N N -2.787 115.597 118.700 -0.526 0.000 2.242 105 N HA 0.468 5.208 4.740 -0.000 0.000 0.292 105 N C -1.773 173.994 175.510 0.427 0.000 1.125 105 N CA -0.842 52.223 53.050 0.025 0.000 0.783 105 N CB 1.594 40.063 38.487 -0.029 0.000 1.558 105 N HN 0.325 nan 8.380 nan 0.000 0.472 106 Y N 0.182 120.698 120.300 0.360 0.000 2.334 106 Y HA 0.472 5.022 4.550 0.000 0.000 0.328 106 Y C 0.175 176.138 175.900 0.104 0.000 1.130 106 Y CA -0.955 57.299 58.100 0.258 0.000 1.163 106 Y CB 1.334 39.949 38.460 0.259 0.000 1.207 106 Y HN 0.359 nan 8.280 nan 0.000 0.471 107 K N 2.093 122.644 120.400 0.251 0.000 2.323 107 K HA 0.538 4.857 4.320 -0.000 0.000 0.259 107 K C -0.644 176.023 176.600 0.112 0.000 0.947 107 K CA -0.670 55.702 56.287 0.141 0.000 0.819 107 K CB 1.861 34.423 32.500 0.103 0.000 1.109 107 K HN 0.774 nan 8.250 nan 0.000 0.429 108 T N 0.021 114.632 114.554 0.094 0.000 2.876 108 T HA 0.515 4.865 4.350 -0.000 0.000 0.289 108 T C -0.549 174.193 174.700 0.070 0.000 1.014 108 T CA -1.014 61.132 62.100 0.076 0.000 0.986 108 T CB 2.056 70.979 68.868 0.092 0.000 1.021 108 T HN 0.580 nan 8.240 nan 0.000 0.458 109 R N 1.288 121.824 120.500 0.060 0.000 2.532 109 R HA 0.732 5.072 4.340 -0.000 0.000 0.297 109 R C -1.527 174.810 176.300 0.062 0.000 0.984 109 R CA -0.624 55.514 56.100 0.063 0.000 0.884 109 R CB 1.567 31.898 30.300 0.052 0.000 1.182 109 R HN 1.016 nan 8.270 nan 0.000 0.442 110 A N 3.520 126.388 122.820 0.080 0.000 2.498 110 A HA 0.536 4.856 4.320 -0.000 0.000 0.298 110 A C -1.371 176.254 177.584 0.068 0.000 1.075 110 A CA -0.776 51.303 52.037 0.069 0.000 0.714 110 A CB 1.851 20.903 19.000 0.087 0.000 1.299 110 A HN 0.767 nan 8.150 nan 0.000 0.407 111 E N 0.694 120.907 120.200 0.022 0.000 2.191 111 E HA 0.511 4.861 4.350 -0.000 0.000 0.263 111 E C -1.441 175.100 176.600 -0.098 0.000 0.881 111 E CA -0.693 55.696 56.400 -0.018 0.000 0.757 111 E CB 2.301 31.995 29.700 -0.009 0.000 1.147 111 E HN 0.335 nan 8.360 nan 0.000 0.414 112 V N 4.367 124.135 119.914 -0.243 0.000 2.378 112 V HA 0.449 4.569 4.120 -0.000 0.000 0.288 112 V C -0.151 175.699 176.094 -0.408 0.000 1.016 112 V CA -0.521 61.548 62.300 -0.385 0.000 0.840 112 V CB 0.917 32.348 31.823 -0.654 0.000 0.994 112 V HN 0.688 nan 8.190 nan 0.000 0.431 113 K N 3.385 123.615 120.400 -0.283 0.000 2.615 113 K HA 0.588 4.908 4.320 -0.000 0.000 0.291 113 K C -1.645 174.844 176.600 -0.185 0.000 1.017 113 K CA -0.925 55.252 56.287 -0.183 0.000 0.882 113 K CB 1.470 33.923 32.500 -0.078 0.000 1.522 113 K HN 0.208 nan 8.250 nan 0.000 0.412 114 F N 1.332 121.242 119.950 -0.067 0.000 2.384 114 F HA 0.263 4.789 4.527 -0.002 0.000 0.338 114 F C 0.301 176.085 175.800 -0.026 0.000 1.103 114 F CA 0.022 58.001 58.000 -0.036 0.000 1.157 114 F CB 1.197 40.178 39.000 -0.032 0.000 1.167 114 F HN 0.315 nan 8.300 nan 0.000 0.529 115 E N 2.713 123.012 120.200 0.165 0.000 2.255 115 E HA 0.360 4.710 4.350 -0.000 0.000 0.245 115 E C 0.668 177.345 176.600 0.128 0.000 0.909 115 E CA -0.028 56.434 56.400 0.104 0.000 0.747 115 E CB 1.155 30.884 29.700 0.047 0.000 1.215 115 E HN 0.809 nan 8.360 nan 0.000 0.424 116 G N 4.672 113.539 108.800 0.112 0.000 2.591 116 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.298 116 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.298 116 G C 0.371 175.359 174.900 0.145 0.000 1.195 116 G CA 0.467 45.619 45.100 0.087 0.000 0.989 116 G HN 0.524 nan 8.290 nan 0.000 0.551 117 D N 1.364 121.846 120.400 0.137 0.000 2.328 117 D HA 0.246 4.886 4.640 -0.000 0.000 0.221 117 D C 0.825 177.329 176.300 0.340 0.000 1.072 117 D CA 0.986 55.097 54.000 0.185 0.000 0.850 117 D CB 0.205 41.063 40.800 0.097 0.000 0.922 117 D HN 0.332 nan 8.370 nan 0.000 0.516 118 T N 1.689 116.413 114.554 0.284 0.000 2.794 118 T HA 0.234 4.584 4.350 -0.000 0.000 0.280 118 T C -0.055 174.640 174.700 -0.008 0.000 0.987 118 T CA -0.651 61.538 62.100 0.148 0.000 0.993 118 T CB 2.066 70.975 68.868 0.068 0.000 0.939 118 T HN -0.073 nan 8.240 nan 0.000 0.449 119 L N 5.329 126.437 121.223 -0.191 0.000 2.281 119 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 119 L C -0.901 175.845 176.870 -0.207 0.000 1.074 119 L CA -0.166 54.380 54.840 -0.489 0.000 0.817 119 L CB 0.529 42.317 42.059 -0.452 0.000 1.168 119 L HN 0.398 nan 8.230 nan 0.000 0.434 120 V N 5.408 125.196 119.914 -0.210 0.000 2.495 120 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 120 V C -0.172 175.855 176.094 -0.113 0.000 1.031 120 V CA -0.856 61.377 62.300 -0.113 0.000 0.871 120 V CB 1.964 33.742 31.823 -0.075 0.000 0.988 120 V HN 0.800 nan 8.190 nan 0.000 0.432 121 N N 4.193 122.852 118.700 -0.068 0.000 2.524 121 N HA 0.409 5.149 4.740 -0.000 0.000 0.261 121 N C -0.712 174.783 175.510 -0.025 0.000 0.998 121 N CA -0.511 52.510 53.050 -0.049 0.000 0.915 121 N CB 1.087 39.563 38.487 -0.018 0.000 1.187 121 N HN 0.597 nan 8.380 nan 0.000 0.507 122 R N 3.375 123.861 120.500 -0.022 0.000 2.338 122 R HA 0.573 4.913 4.340 -0.000 0.000 0.317 122 R C -0.548 175.756 176.300 0.006 0.000 0.968 122 R CA -0.620 55.475 56.100 -0.008 0.000 0.849 122 R CB 1.210 31.504 30.300 -0.011 0.000 1.128 122 R HN 0.513 nan 8.270 nan 0.000 0.448 123 I N 1.417 121.992 120.570 0.009 0.000 2.608 123 I HA 0.286 4.455 4.170 -0.000 0.000 0.295 123 I C -0.385 175.738 176.117 0.009 0.000 1.049 123 I CA -0.711 60.600 61.300 0.019 0.000 1.063 123 I CB 2.503 40.517 38.000 0.023 0.000 1.248 123 I HN 0.397 nan 8.210 nan 0.000 0.424 124 E N 5.677 125.886 120.200 0.014 0.000 2.158 124 E HA 0.616 4.966 4.350 -0.000 0.000 0.271 124 E C -1.270 175.332 176.600 0.003 0.000 0.911 124 E CA -0.717 55.687 56.400 0.006 0.000 0.767 124 E CB 2.887 32.595 29.700 0.014 0.000 1.120 124 E HN 0.391 nan 8.360 nan 0.000 0.405 125 L N 3.011 124.219 121.223 -0.025 0.000 2.362 125 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 125 L C -1.303 175.541 176.870 -0.043 0.000 0.998 125 L CA -0.809 54.000 54.840 -0.053 0.000 0.820 125 L CB 1.134 43.101 42.059 -0.153 0.000 1.270 125 L HN 0.281 nan 8.230 nan 0.000 0.415 126 K N 3.308 123.717 120.400 0.014 0.000 2.463 126 K HA 0.718 5.038 4.320 -0.000 0.000 0.255 126 K C -0.774 175.924 176.600 0.164 0.000 0.942 126 K CA -0.330 55.993 56.287 0.060 0.000 0.814 126 K CB 1.978 34.519 32.500 0.068 0.000 1.122 126 K HN 0.650 nan 8.250 nan 0.000 0.425 127 G N 4.700 113.626 108.800 0.209 0.000 2.470 127 G HA2 0.681 4.641 3.960 -0.000 0.000 0.320 127 G HA3 0.681 4.641 3.960 -0.000 0.000 0.320 127 G C -0.773 174.385 174.900 0.430 0.000 1.245 127 G CA -0.776 44.627 45.100 0.504 0.000 0.935 127 G HN 0.715 nan 8.290 nan 0.000 0.476 128 I N -0.927 119.885 120.570 0.404 0.000 2.969 128 I HA 0.786 4.956 4.170 -0.000 0.000 0.307 128 I C -0.170 175.961 176.117 0.023 0.000 1.149 128 I CA -0.970 60.459 61.300 0.215 0.000 1.008 128 I CB 2.672 40.737 38.000 0.109 0.000 1.232 128 I HN 0.533 nan 8.210 nan 0.000 0.435 129 D N 1.293 121.702 120.400 0.016 0.000 2.981 129 D HA -0.211 4.429 4.640 -0.000 0.000 0.223 129 D C -0.868 175.314 176.300 -0.197 0.000 1.151 129 D CA 0.922 54.868 54.000 -0.091 0.000 0.827 129 D CB -1.123 39.595 40.800 -0.137 0.000 1.101 129 D HN 0.494 nan 8.370 nan 0.000 0.426 130 F N 0.789 120.740 119.950 0.002 0.000 2.418 130 F HA 0.317 4.844 4.527 -0.000 0.000 0.341 130 F C 1.567 177.348 175.800 -0.030 0.000 1.120 130 F CA -0.013 57.969 58.000 -0.029 0.000 1.232 130 F CB 0.688 39.658 39.000 -0.051 0.000 1.175 130 F HN -0.293 nan 8.300 nan 0.000 0.569 131 K N 2.258 122.734 120.400 0.127 0.000 2.297 131 K HA 0.086 4.406 4.320 -0.000 0.000 0.286 131 K C 0.636 177.275 176.600 0.065 0.000 1.053 131 K CA -0.170 56.156 56.287 0.066 0.000 0.940 131 K CB 0.982 33.501 32.500 0.033 0.000 1.019 131 K HN 0.573 nan 8.250 nan 0.000 0.475 132 E N 1.146 121.372 120.200 0.044 0.000 2.118 132 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 132 E C 0.319 176.928 176.600 0.016 0.000 0.992 132 E CA 1.236 57.654 56.400 0.029 0.000 0.804 132 E CB 0.113 29.828 29.700 0.025 0.000 0.741 132 E HN 0.434 nan 8.360 nan 0.000 0.458 133 D N 0.061 120.470 120.400 0.015 0.000 2.788 133 D HA 0.170 4.810 4.640 -0.000 0.000 0.289 133 D C 0.158 176.463 176.300 0.007 0.000 1.340 133 D CA 0.017 54.023 54.000 0.010 0.000 0.831 133 D CB 0.193 41.001 40.800 0.013 0.000 1.103 133 D HN 0.101 nan 8.370 nan 0.000 0.476 134 G N 0.077 108.882 108.800 0.008 0.000 2.611 134 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.273 134 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.273 134 G C 1.170 176.056 174.900 -0.023 0.000 1.305 134 G CA -0.300 44.803 45.100 0.006 0.000 1.010 134 G HN 0.087 nan 8.290 nan 0.000 0.509 135 N N -0.818 117.867 118.700 -0.025 0.000 2.381 135 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 135 N C 1.986 177.415 175.510 -0.135 0.000 1.025 135 N CA 0.677 53.699 53.050 -0.047 0.000 0.888 135 N CB -0.006 38.473 38.487 -0.013 0.000 0.965 135 N HN 0.367 nan 8.380 nan 0.000 0.438 136 I N 0.543 120.997 120.570 -0.193 0.000 2.405 136 I HA -0.049 4.120 4.170 -0.000 0.000 0.236 136 I C 2.127 177.981 176.117 -0.439 0.000 1.071 136 I CA 0.546 61.622 61.300 -0.372 0.000 1.398 136 I CB -0.434 37.242 38.000 -0.540 0.000 1.162 136 I HN -0.062 nan 8.210 nan 0.000 0.432 137 L N 0.350 121.388 121.223 -0.308 0.000 2.275 137 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 137 L C 2.109 178.850 176.870 -0.216 0.000 1.119 137 L CA 1.080 55.749 54.840 -0.286 0.000 0.790 137 L CB -0.851 41.132 42.059 -0.126 0.000 0.919 137 L HN 0.415 nan 8.230 nan 0.000 0.443 138 G N -2.761 105.954 108.800 -0.141 0.000 2.985 138 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.209 138 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.209 138 G C 0.275 175.205 174.900 0.051 0.000 1.165 138 G CA -0.299 44.790 45.100 -0.018 0.000 0.776 138 G HN 0.526 nan 8.290 nan 0.000 0.541 139 H N -0.100 118.942 119.070 -0.046 0.000 2.591 139 H HA -0.114 4.442 4.556 -0.001 0.000 0.325 139 H C 0.491 175.808 175.328 -0.019 0.000 1.096 139 H CA 1.242 57.267 56.048 -0.039 0.000 1.108 139 H CB -1.057 28.684 29.762 -0.035 0.000 1.590 139 H HN 0.487 nan 8.280 nan 0.000 0.399 140 K N 0.853 121.277 120.400 0.040 0.000 2.414 140 K HA 0.297 4.617 4.320 -0.000 0.000 0.204 140 K C 0.638 177.264 176.600 0.043 0.000 1.026 140 K CA -0.039 56.273 56.287 0.041 0.000 1.108 140 K CB 1.218 33.732 32.500 0.023 0.000 0.855 140 K HN 0.162 nan 8.250 nan 0.000 0.517 141 L N 1.815 123.065 121.223 0.045 0.000 2.309 141 L HA 0.278 4.618 4.340 -0.000 0.000 0.282 141 L C 0.321 177.252 176.870 0.101 0.000 1.036 141 L CA -0.738 54.138 54.840 0.059 0.000 0.806 141 L CB 1.348 43.410 42.059 0.005 0.000 1.220 141 L HN 0.083 nan 8.230 nan 0.000 0.429 142 E N 0.929 121.196 120.200 0.111 0.000 2.404 142 E HA -0.051 4.299 4.350 -0.000 0.000 0.261 142 E C -1.036 175.679 176.600 0.191 0.000 1.074 142 E CA -0.090 56.392 56.400 0.137 0.000 0.917 142 E CB 0.694 30.461 29.700 0.111 0.000 0.965 142 E HN 0.340 nan 8.360 nan 0.000 0.433 143 Y N 4.312 124.654 120.300 0.069 0.000 2.636 143 Y HA 0.112 4.661 4.550 -0.001 0.000 0.334 143 Y C -0.812 175.147 175.900 0.100 0.000 1.286 143 Y CA -0.282 57.863 58.100 0.075 0.000 1.688 143 Y CB -0.839 37.643 38.460 0.036 0.000 1.662 143 Y HN 0.511 nan 8.280 nan 0.000 0.465 144 N N 0.935 119.629 118.700 -0.009 0.000 3.308 144 N HA 0.356 5.096 4.740 -0.000 0.000 0.276 144 N C -2.401 173.212 175.510 0.172 0.000 1.533 144 N CA -1.036 52.028 53.050 0.023 0.000 0.878 144 N CB 1.201 39.730 38.487 0.070 0.000 1.566 144 N HN 0.103 nan 8.380 nan 0.000 0.546 145 Y N -0.364 119.937 120.300 0.002 0.000 2.333 145 Y HA 0.406 4.956 4.550 0.000 0.000 0.319 145 Y C -1.567 174.365 175.900 0.053 0.000 1.200 145 Y CA -0.718 57.408 58.100 0.044 0.000 1.084 145 Y CB 1.379 39.856 38.460 0.028 0.000 1.268 145 Y HN 0.572 nan 8.280 nan 0.000 0.422 146 N N 3.086 121.685 118.700 -0.167 0.000 2.530 146 N HA 0.201 4.941 4.740 -0.000 0.000 0.273 146 N C -0.369 175.165 175.510 0.040 0.000 1.173 146 N CA -0.039 52.975 53.050 -0.061 0.000 0.967 146 N CB 1.436 39.859 38.487 -0.107 0.000 1.109 146 N HN 0.516 nan 8.380 nan 0.000 0.453 147 S N 0.907 116.658 115.700 0.085 0.000 2.579 147 S HA 0.170 4.639 4.470 -0.000 0.000 0.275 147 S C 0.082 174.740 174.600 0.097 0.000 1.345 147 S CA -0.086 58.165 58.200 0.086 0.000 1.031 147 S CB 0.081 63.300 63.200 0.033 0.000 0.892 147 S HN 0.820 nan 8.310 nan 0.000 0.529 148 H N -0.671 118.386 119.070 -0.021 0.000 2.948 148 H HA 0.603 5.159 4.556 -0.001 0.000 0.315 148 H C -1.570 173.691 175.328 -0.111 0.000 1.360 148 H CA -1.134 54.880 56.048 -0.058 0.000 1.125 148 H CB 0.607 30.335 29.762 -0.056 0.000 1.844 148 H HN 0.391 nan 8.280 nan 0.000 0.529 149 N N -0.204 118.438 118.700 -0.097 0.000 2.370 149 N HA 0.478 5.218 4.740 -0.000 0.000 0.303 149 N C -1.255 174.037 175.510 -0.363 0.000 1.103 149 N CA -0.694 52.155 53.050 -0.334 0.000 0.848 149 N CB 2.618 40.744 38.487 -0.602 0.000 1.235 149 N HN 0.422 nan 8.380 nan 0.000 0.496 150 V N 2.560 122.174 119.914 -0.499 0.000 2.378 150 V HA 0.333 4.452 4.120 -0.000 0.000 0.288 150 V C -1.077 174.816 176.094 -0.336 0.000 1.016 150 V CA -0.650 61.361 62.300 -0.481 0.000 0.840 150 V CB 0.259 31.725 31.823 -0.595 0.000 0.994 150 V HN 0.488 nan 8.190 nan 0.000 0.431 151 Y N 5.147 125.505 120.300 0.097 0.000 2.353 151 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 151 Y C 0.310 176.238 175.900 0.047 0.000 0.972 151 Y CA -0.499 57.649 58.100 0.079 0.000 1.157 151 Y CB 1.102 39.611 38.460 0.081 0.000 1.157 151 Y HN 0.449 nan 8.280 nan 0.000 0.495 152 I N 2.756 123.343 120.570 0.028 0.000 2.412 152 I HA 0.445 4.615 4.170 -0.000 0.000 0.296 152 I C 0.102 176.199 176.117 -0.033 0.000 0.987 152 I CA -0.443 60.818 61.300 -0.066 0.000 1.180 152 I CB 2.029 39.860 38.000 -0.282 0.000 1.340 152 I HN 0.518 nan 8.210 nan 0.000 0.455 153 T N 4.072 118.631 114.554 0.009 0.000 2.903 153 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 153 T C -0.587 174.107 174.700 -0.011 0.000 1.093 153 T CA -0.428 61.689 62.100 0.028 0.000 1.002 153 T CB 1.571 70.471 68.868 0.053 0.000 1.127 153 T HN 0.659 nan 8.240 nan 0.000 0.488 154 A N 2.058 124.882 122.820 0.007 0.000 2.407 154 A HA 0.478 4.798 4.320 -0.000 0.000 0.248 154 A C -0.050 177.507 177.584 -0.045 0.000 1.082 154 A CA -0.138 51.877 52.037 -0.037 0.000 0.785 154 A CB 0.128 19.132 19.000 0.006 0.000 1.020 154 A HN 0.740 nan 8.150 nan 0.000 0.489 155 D N 1.220 121.566 120.400 -0.090 0.000 2.432 155 D HA 0.248 4.888 4.640 -0.000 0.000 0.265 155 D C 0.789 177.058 176.300 -0.052 0.000 1.160 155 D CA -0.280 53.683 54.000 -0.061 0.000 0.911 155 D CB 0.464 41.214 40.800 -0.083 0.000 1.052 155 D HN 0.518 nan 8.370 nan 0.000 0.508 156 K N 1.137 121.523 120.400 -0.023 0.000 2.097 156 K HA -0.201 4.118 4.320 -0.000 0.000 0.206 156 K C 1.969 178.565 176.600 -0.007 0.000 1.049 156 K CA 1.343 57.623 56.287 -0.011 0.000 0.933 156 K CB 0.212 32.713 32.500 0.002 0.000 0.717 156 K HN 0.525 nan 8.250 nan 0.000 0.442 157 Q N 0.580 120.377 119.800 -0.005 0.000 2.226 157 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 157 Q C 0.984 176.984 176.000 0.001 0.000 0.975 157 Q CA 1.307 57.111 55.803 0.002 0.000 0.866 157 Q CB 0.134 28.876 28.738 0.006 0.000 0.915 157 Q HN 0.011 nan 8.270 nan 0.000 0.440 158 K N 0.657 121.051 120.400 -0.011 0.000 2.372 158 K HA 0.086 4.406 4.320 -0.000 0.000 0.200 158 K C -0.181 176.415 176.600 -0.007 0.000 1.022 158 K CA 0.156 56.438 56.287 -0.009 0.000 1.125 158 K CB 0.104 32.592 32.500 -0.021 0.000 0.855 158 K HN 0.441 nan 8.250 nan 0.000 0.524 159 N N 0.573 119.268 118.700 -0.008 0.000 2.735 159 N HA -0.182 4.557 4.740 -0.000 0.000 0.248 159 N C -0.096 175.420 175.510 0.010 0.000 1.083 159 N CA 0.406 53.466 53.050 0.017 0.000 0.703 159 N CB -0.487 38.031 38.487 0.051 0.000 1.005 159 N HN 0.446 nan 8.380 nan 0.000 0.550 160 G N -0.234 108.484 108.800 -0.137 0.000 2.871 160 G HA2 0.702 4.662 3.960 -0.000 0.000 0.282 160 G HA3 0.702 4.662 3.960 -0.000 0.000 0.282 160 G C -0.779 173.774 174.900 -0.577 0.000 1.212 160 G CA -0.212 44.612 45.100 -0.460 0.000 0.812 160 G HN 0.387 nan 8.290 nan 0.000 0.547 161 I N -2.751 117.377 120.570 -0.736 0.000 3.074 161 I HA 0.835 5.004 4.170 -0.000 0.000 0.310 161 I C -1.170 174.766 176.117 -0.302 0.000 1.153 161 I CA -1.204 59.793 61.300 -0.505 0.000 0.993 161 I CB 2.610 40.215 38.000 -0.659 0.000 1.237 161 I HN 0.347 nan 8.210 nan 0.000 0.443 162 K N 2.182 122.486 120.400 -0.160 0.000 2.395 162 K HA 0.923 5.243 4.320 -0.000 0.000 0.247 162 K C -1.199 175.408 176.600 0.011 0.000 0.973 162 K CA -0.988 55.248 56.287 -0.084 0.000 0.828 162 K CB 2.422 34.935 32.500 0.022 0.000 1.272 162 K HN 0.862 nan 8.250 nan 0.000 0.439 163 A N 1.536 124.399 122.820 0.072 0.000 2.572 163 A HA 0.673 4.992 4.320 -0.000 0.000 0.295 163 A C -1.623 176.159 177.584 0.330 0.000 1.072 163 A CA -0.871 51.303 52.037 0.228 0.000 0.691 163 A CB 1.235 20.403 19.000 0.280 0.000 1.291 163 A HN 0.810 nan 8.150 nan 0.000 0.404 164 N N -0.300 118.653 118.700 0.422 0.000 2.235 164 N HA 0.842 5.582 4.740 -0.000 0.000 0.293 164 N C -1.082 174.761 175.510 0.556 0.000 1.083 164 N CA -0.365 52.916 53.050 0.383 0.000 0.801 164 N CB 2.101 40.745 38.487 0.261 0.000 1.559 164 N HN 0.746 nan 8.380 nan 0.000 0.472 165 F N -1.976 118.085 119.950 0.185 0.000 2.799 165 F HA 0.554 5.081 4.527 -0.001 0.000 0.316 165 F C -1.736 174.089 175.800 0.043 0.000 1.155 165 F CA -1.258 56.828 58.000 0.144 0.000 0.916 165 F CB 1.358 40.411 39.000 0.089 0.000 1.294 165 F HN 0.013 nan 8.300 nan 0.000 0.447 166 K N 2.376 122.862 120.400 0.143 0.000 2.292 166 K HA 0.636 4.956 4.320 -0.000 0.000 0.257 166 K C -1.420 175.120 176.600 -0.100 0.000 0.940 166 K CA -0.840 55.434 56.287 -0.022 0.000 0.811 166 K CB 2.297 34.794 32.500 -0.005 0.000 1.120 166 K HN 0.422 nan 8.250 nan 0.000 0.428 167 I N 2.974 123.409 120.570 -0.226 0.000 2.377 167 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 167 I C 0.010 175.902 176.117 -0.374 0.000 0.987 167 I CA -0.689 60.371 61.300 -0.400 0.000 1.185 167 I CB 1.399 39.107 38.000 -0.487 0.000 1.341 167 I HN 0.489 nan 8.210 nan 0.000 0.455 168 R N 5.459 125.734 120.500 -0.375 0.000 2.310 168 R HA 0.347 4.687 4.340 -0.000 0.000 0.316 168 R C -0.605 175.533 176.300 -0.269 0.000 1.004 168 R CA -0.736 55.221 56.100 -0.240 0.000 0.900 168 R CB 1.007 31.232 30.300 -0.124 0.000 1.152 168 R HN 0.502 nan 8.270 nan 0.000 0.513 169 H N 1.693 120.745 119.070 -0.030 0.000 2.652 169 H HA 0.131 4.686 4.556 -0.000 0.000 0.349 169 H C 0.097 175.428 175.328 0.006 0.000 1.099 169 H CA -0.121 55.921 56.048 -0.010 0.000 1.417 169 H CB 0.890 30.697 29.762 0.074 0.000 1.457 169 H HN 0.326 nan 8.280 nan 0.000 0.568 170 N N 3.327 122.106 118.700 0.132 0.000 2.458 170 N HA 0.130 4.869 4.740 -0.000 0.000 0.270 170 N C 0.375 175.942 175.510 0.095 0.000 1.102 170 N CA -0.129 52.974 53.050 0.088 0.000 0.967 170 N CB 1.182 39.710 38.487 0.069 0.000 1.078 170 N HN 0.413 nan 8.380 nan 0.000 0.471 171 I N 1.274 121.889 120.570 0.075 0.000 2.532 171 I HA 0.040 4.210 4.170 -0.000 0.000 0.292 171 I C 1.694 177.843 176.117 0.054 0.000 1.014 171 I CA -0.328 61.009 61.300 0.062 0.000 1.340 171 I CB 0.954 38.985 38.000 0.053 0.000 1.422 171 I HN 0.417 nan 8.210 nan 0.000 0.528 172 E N 2.382 122.613 120.200 0.051 0.000 2.265 172 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 172 E C 0.852 177.474 176.600 0.037 0.000 0.996 172 E CA 1.102 57.530 56.400 0.047 0.000 0.832 172 E CB -0.042 29.685 29.700 0.045 0.000 0.756 172 E HN 0.706 nan 8.360 nan 0.000 0.491 173 D N -0.977 119.443 120.400 0.033 0.000 2.349 173 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 173 D C 1.279 177.594 176.300 0.026 0.000 1.029 173 D CA 0.800 54.816 54.000 0.027 0.000 0.879 173 D CB 0.322 41.136 40.800 0.024 0.000 0.906 173 D HN 0.198 nan 8.370 nan 0.000 0.528 174 G N -0.791 108.027 108.800 0.030 0.000 2.213 174 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 174 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 174 G C 0.474 175.390 174.900 0.027 0.000 0.992 174 G CA 0.295 45.411 45.100 0.027 0.000 0.632 174 G HN 0.598 nan 8.290 nan 0.000 0.511 175 S N -1.234 114.483 115.700 0.029 0.000 2.625 175 S HA 0.713 5.183 4.470 -0.000 0.000 0.262 175 S C 0.260 174.881 174.600 0.035 0.000 1.223 175 S CA 0.392 58.608 58.200 0.028 0.000 0.993 175 S CB 1.328 64.544 63.200 0.026 0.000 1.051 175 S HN 0.939 nan 8.310 nan 0.000 0.562 176 V N 1.868 121.803 119.914 0.035 0.000 2.709 176 V HA 0.452 4.572 4.120 -0.000 0.000 0.308 176 V C -0.949 175.182 176.094 0.061 0.000 1.062 176 V CA -0.633 61.692 62.300 0.043 0.000 0.901 176 V CB 1.844 33.679 31.823 0.019 0.000 1.003 176 V HN 0.844 nan 8.190 nan 0.000 0.425 177 Q N 3.782 123.644 119.800 0.104 0.000 2.400 177 Q HA 0.514 4.854 4.340 -0.000 0.000 0.255 177 Q C -1.078 175.013 176.000 0.152 0.000 1.008 177 Q CA -0.289 55.604 55.803 0.150 0.000 0.841 177 Q CB 1.388 30.252 28.738 0.210 0.000 1.220 177 Q HN 0.665 nan 8.270 nan 0.000 0.474 178 L N 3.320 124.594 121.223 0.084 0.000 2.380 178 L HA 0.688 5.027 4.340 -0.000 0.000 0.273 178 L C -0.933 175.942 176.870 0.008 0.000 1.138 178 L CA 0.320 55.168 54.840 0.014 0.000 0.832 178 L CB 1.009 43.057 42.059 -0.017 0.000 1.124 178 L HN 0.730 nan 8.230 nan 0.000 0.454 179 A N 4.576 127.332 122.820 -0.107 0.000 2.409 179 A HA 0.419 4.739 4.320 -0.000 0.000 0.300 179 A C -0.846 176.613 177.584 -0.209 0.000 1.273 179 A CA -0.738 51.103 52.037 -0.325 0.000 0.774 179 A CB -0.025 18.744 19.000 -0.386 0.000 1.144 179 A HN 0.714 nan 8.150 nan 0.000 0.472 180 D N 1.827 122.074 120.400 -0.254 0.000 2.351 180 D HA 0.281 4.921 4.640 -0.000 0.000 0.251 180 D C -0.604 175.542 176.300 -0.257 0.000 1.137 180 D CA 0.876 54.769 54.000 -0.178 0.000 0.879 180 D CB 0.677 41.386 40.800 -0.152 0.000 1.181 180 D HN 0.560 nan 8.370 nan 0.000 0.448 181 H N 1.250 120.043 119.070 -0.461 0.000 2.505 181 H HA 0.272 4.828 4.556 -0.001 0.000 0.338 181 H C -0.905 174.258 175.328 -0.274 0.000 1.057 181 H CA -0.539 55.182 56.048 -0.544 0.000 1.202 181 H CB 0.903 29.872 29.762 -1.322 0.000 1.466 181 H HN 0.291 nan 8.280 nan 0.000 0.499 182 Y N 2.355 122.558 120.300 -0.161 0.000 2.376 182 Y HA 0.411 4.962 4.550 0.000 0.000 0.340 182 Y C -0.931 174.971 175.900 0.004 0.000 0.965 182 Y CA -0.844 57.223 58.100 -0.055 0.000 1.078 182 Y CB 1.540 39.969 38.460 -0.051 0.000 1.193 182 Y HN 0.673 nan 8.280 nan 0.000 0.452 183 Q N 4.612 124.155 119.800 -0.428 0.000 2.359 183 Q HA 0.547 4.887 4.340 -0.000 0.000 0.274 183 Q C -1.969 173.772 176.000 -0.432 0.000 1.074 183 Q CA -0.800 54.834 55.803 -0.281 0.000 0.810 183 Q CB 2.101 30.878 28.738 0.065 0.000 1.342 183 Q HN 0.841 nan 8.270 nan 0.000 0.427 184 Q N 2.093 121.724 119.800 -0.283 0.000 2.305 184 Q HA 0.512 4.852 4.340 -0.000 0.000 0.271 184 Q C -1.626 174.313 176.000 -0.100 0.000 1.046 184 Q CA -0.818 54.850 55.803 -0.224 0.000 0.798 184 Q CB 2.212 30.817 28.738 -0.221 0.000 1.286 184 Q HN 0.535 nan 8.270 nan 0.000 0.435 185 N N 0.669 119.278 118.700 -0.151 0.000 2.258 185 N HA 0.630 5.370 4.740 -0.000 0.000 0.299 185 N C -1.535 173.887 175.510 -0.146 0.000 1.047 185 N CA -0.582 52.408 53.050 -0.099 0.000 0.814 185 N CB 2.202 40.570 38.487 -0.199 0.000 1.413 185 N HN 0.578 nan 8.380 nan 0.000 0.478 186 T N -1.925 112.685 114.554 0.093 0.000 2.933 186 T HA 0.624 4.974 4.350 -0.000 0.000 0.305 186 T C -3.118 171.778 174.700 0.327 0.000 1.092 186 T CA -2.053 60.139 62.100 0.152 0.000 1.008 186 T CB 2.278 71.198 68.868 0.086 0.000 1.102 186 T HN 0.108 nan 8.240 nan 0.000 0.469 187 P HA 0.378 nan 4.420 nan 0.000 0.271 187 P C 0.499 177.897 177.300 0.164 0.000 1.218 187 P CA -0.558 62.702 63.100 0.266 0.000 0.780 187 P CB 0.988 32.798 31.700 0.183 0.000 0.901 188 I N 0.307 120.955 120.570 0.131 0.000 2.585 188 I HA 0.052 4.222 4.170 -0.000 0.000 0.254 188 I C 1.624 177.774 176.117 0.055 0.000 1.129 188 I CA 0.820 62.168 61.300 0.081 0.000 1.455 188 I CB -0.463 37.572 38.000 0.059 0.000 1.111 188 I HN 0.412 nan 8.210 nan 0.000 0.433 189 G N -0.147 108.680 108.800 0.046 0.000 2.557 189 G HA2 0.091 4.051 3.960 -0.000 0.000 0.292 189 G HA3 0.091 4.051 3.960 -0.000 0.000 0.292 189 G C -0.114 174.802 174.900 0.028 0.000 1.237 189 G CA -0.232 44.885 45.100 0.028 0.000 0.978 189 G HN 0.043 nan 8.290 nan 0.000 0.498 190 D N -0.518 119.892 120.400 0.017 0.000 2.354 190 D HA 0.107 4.747 4.640 -0.000 0.000 0.209 190 D C 1.631 177.935 176.300 0.008 0.000 1.015 190 D CA 0.247 54.255 54.000 0.015 0.000 0.867 190 D CB 0.223 41.030 40.800 0.011 0.000 0.933 190 D HN 0.408 nan 8.370 nan 0.000 0.520 191 G N 1.973 110.772 108.800 -0.001 0.000 2.606 191 G HA2 0.317 4.277 3.960 -0.000 0.000 0.252 191 G HA3 0.317 4.277 3.960 -0.000 0.000 0.252 191 G C -2.135 172.757 174.900 -0.013 0.000 1.206 191 G CA -0.730 44.363 45.100 -0.012 0.000 0.861 191 G HN -0.046 nan 8.290 nan 0.000 0.561 192 P HA 0.251 nan 4.420 nan 0.000 0.268 192 P C 0.005 177.283 177.300 -0.036 0.000 1.205 192 P CA -0.136 62.953 63.100 -0.018 0.000 0.771 192 P CB 1.194 32.880 31.700 -0.023 0.000 0.858 193 V N 0.274 120.176 119.914 -0.019 0.000 3.113 193 V HA 0.550 4.670 4.120 -0.000 0.000 0.316 193 V C -0.282 175.803 176.094 -0.015 0.000 1.125 193 V CA -1.311 60.961 62.300 -0.046 0.000 1.026 193 V CB 1.592 33.406 31.823 -0.015 0.000 1.080 193 V HN 0.261 nan 8.190 nan 0.000 0.444 194 L N 2.478 123.678 121.223 -0.039 0.000 2.265 194 L HA 0.495 4.835 4.340 -0.000 0.000 0.288 194 L C -0.560 176.348 176.870 0.064 0.000 1.058 194 L CA -0.272 54.546 54.840 -0.038 0.000 0.809 194 L CB 1.057 43.041 42.059 -0.126 0.000 1.179 194 L HN 0.486 nan 8.230 nan 0.000 0.429 195 L N 6.228 127.471 121.223 0.033 0.000 2.265 195 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 195 L C -1.986 174.923 176.870 0.065 0.000 1.033 195 L CA -1.740 53.127 54.840 0.045 0.000 0.814 195 L CB 1.255 43.329 42.059 0.025 0.000 1.203 195 L HN 0.397 nan 8.230 nan 0.000 0.423 196 P HA 0.241 nan 4.420 nan 0.000 0.279 196 P C -1.020 176.469 177.300 0.314 0.000 1.252 196 P CA -0.633 62.655 63.100 0.313 0.000 0.811 196 P CB 1.345 33.290 31.700 0.407 0.000 1.035 197 D N 0.689 121.354 120.400 0.442 0.000 2.360 197 D HA 0.092 4.731 4.640 -0.000 0.000 0.242 197 D C 0.331 176.771 176.300 0.234 0.000 1.184 197 D CA 0.255 54.378 54.000 0.205 0.000 0.930 197 D CB -0.009 40.832 40.800 0.069 0.000 1.161 197 D HN 0.239 nan 8.370 nan 0.000 0.447 198 N N 1.821 120.619 118.700 0.163 0.000 2.412 198 N HA 0.057 4.797 4.740 -0.000 0.000 0.258 198 N C 0.149 175.803 175.510 0.240 0.000 1.236 198 N CA 0.557 53.708 53.050 0.170 0.000 0.882 198 N CB 0.139 38.700 38.487 0.123 0.000 1.066 198 N HN 0.497 nan 8.380 nan 0.000 0.465 199 H N -0.800 118.346 119.070 0.128 0.000 2.863 199 H HA 0.368 4.923 4.556 -0.001 0.000 0.274 199 H C -1.401 174.044 175.328 0.195 0.000 1.457 199 H CA -0.871 55.239 56.048 0.105 0.000 1.151 199 H CB 0.646 30.389 29.762 -0.031 0.000 1.844 199 H HN 0.526 nan 8.280 nan 0.000 0.562 200 Y N -0.310 119.973 120.300 -0.028 0.000 2.609 200 Y HA 0.683 5.233 4.550 -0.000 0.000 0.342 200 Y C -1.617 174.180 175.900 -0.172 0.000 1.058 200 Y CA -1.485 56.474 58.100 -0.236 0.000 1.055 200 Y CB 1.602 39.810 38.460 -0.421 0.000 1.292 200 Y HN 0.490 nan 8.280 nan 0.000 0.476 201 L N 2.938 124.078 121.223 -0.137 0.000 2.272 201 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 201 L C 0.065 176.837 176.870 -0.163 0.000 1.032 201 L CA -0.850 53.872 54.840 -0.196 0.000 0.810 201 L CB 1.740 43.684 42.059 -0.192 0.000 1.205 201 L HN 0.803 nan 8.230 nan 0.000 0.422 202 S N 2.301 117.920 115.700 -0.135 0.000 2.452 202 S HA 0.464 4.934 4.470 -0.000 0.000 0.284 202 S C -0.162 174.330 174.600 -0.180 0.000 1.171 202 S CA -0.336 57.804 58.200 -0.100 0.000 1.064 202 S CB 0.458 63.659 63.200 0.002 0.000 0.967 202 S HN 0.595 nan 8.310 nan 0.000 0.484 203 T N 5.240 119.609 114.554 -0.308 0.000 2.829 203 T HA 0.527 4.877 4.350 -0.000 0.000 0.280 203 T C -0.793 173.812 174.700 -0.158 0.000 0.999 203 T CA -0.739 61.188 62.100 -0.289 0.000 0.983 203 T CB 1.487 70.035 68.868 -0.533 0.000 0.968 203 T HN 0.787 nan 8.240 nan 0.000 0.446 204 Q N 0.788 120.581 119.800 -0.011 0.000 2.356 204 Q HA 0.806 5.146 4.340 -0.000 0.000 0.270 204 Q C -1.422 174.634 176.000 0.093 0.000 1.058 204 Q CA -0.882 54.966 55.803 0.075 0.000 0.802 204 Q CB 1.875 30.675 28.738 0.104 0.000 1.303 204 Q HN 0.440 nan 8.270 nan 0.000 0.444 205 S N 1.052 116.823 115.700 0.118 0.000 2.538 205 S HA 0.859 5.329 4.470 -0.000 0.000 0.288 205 S C -1.306 173.315 174.600 0.035 0.000 1.108 205 S CA -0.730 57.473 58.200 0.004 0.000 0.971 205 S CB 1.849 64.922 63.200 -0.210 0.000 1.041 205 S HN 0.803 nan 8.310 nan 0.000 0.483 206 A N 3.406 126.220 122.820 -0.010 0.000 2.304 206 A HA 0.753 5.073 4.320 -0.000 0.000 0.314 206 A C -0.758 176.787 177.584 -0.064 0.000 1.187 206 A CA -0.640 51.396 52.037 -0.001 0.000 0.810 206 A CB 0.379 19.403 19.000 0.040 0.000 1.183 206 A HN 0.797 nan 8.150 nan 0.000 0.487 207 L N 2.705 123.858 121.223 -0.117 0.000 2.309 207 L HA 0.701 5.041 4.340 -0.000 0.000 0.282 207 L C 0.515 177.368 176.870 -0.029 0.000 1.036 207 L CA -0.328 54.376 54.840 -0.226 0.000 0.806 207 L CB 1.647 43.297 42.059 -0.682 0.000 1.220 207 L HN 0.911 nan 8.230 nan 0.000 0.429 208 S N 1.949 117.736 115.700 0.145 0.000 2.776 208 S HA 0.698 5.168 4.470 -0.000 0.000 0.292 208 S C -1.239 173.531 174.600 0.282 0.000 1.187 208 S CA -1.126 57.231 58.200 0.262 0.000 0.834 208 S CB 2.632 65.913 63.200 0.136 0.000 1.199 208 S HN 0.374 nan 8.310 nan 0.000 0.514 209 K N 0.953 121.464 120.400 0.185 0.000 2.318 209 K HA 0.490 4.809 4.320 -0.000 0.000 0.249 209 K C -1.675 175.080 176.600 0.259 0.000 0.942 209 K CA -0.517 55.884 56.287 0.190 0.000 0.808 209 K CB 1.810 34.331 32.500 0.036 0.000 1.189 209 K HN 0.800 nan 8.250 nan 0.000 0.428 210 D N 3.322 123.972 120.400 0.416 0.000 2.316 210 D HA 0.139 4.779 4.640 -0.000 0.000 0.245 210 D C -1.451 174.887 176.300 0.063 0.000 1.171 210 D CA -2.044 52.023 54.000 0.112 0.000 0.856 210 D CB 1.219 41.980 40.800 -0.065 0.000 1.090 210 D HN 0.096 nan 8.370 nan 0.000 0.476 211 P HA -0.054 nan 4.420 nan 0.000 0.230 211 P C 0.237 177.534 177.300 -0.004 0.000 1.158 211 P CA 0.513 63.630 63.100 0.028 0.000 0.769 211 P CB 0.475 32.188 31.700 0.021 0.000 0.807 212 N N -0.170 118.510 118.700 -0.034 0.000 2.230 212 N HA 0.027 4.766 4.740 -0.000 0.000 0.202 212 N C 0.170 175.627 175.510 -0.088 0.000 1.119 212 N CA 0.178 53.199 53.050 -0.049 0.000 0.851 212 N CB 0.378 38.838 38.487 -0.044 0.000 0.990 212 N HN 0.194 nan 8.380 nan 0.000 0.497 213 E N 1.140 121.249 120.200 -0.152 0.000 2.115 213 E HA 0.198 4.548 4.350 -0.000 0.000 0.282 213 E C 0.343 176.863 176.600 -0.133 0.000 0.987 213 E CA -0.101 56.147 56.400 -0.254 0.000 0.797 213 E CB 0.854 30.144 29.700 -0.683 0.000 1.086 213 E HN -0.086 nan 8.360 nan 0.000 0.397 214 K N 3.075 123.430 120.400 -0.076 0.000 2.379 214 K HA 0.188 4.508 4.320 -0.000 0.000 0.194 214 K C 0.259 176.862 176.600 0.006 0.000 1.031 214 K CA 0.048 56.323 56.287 -0.020 0.000 1.037 214 K CB 0.400 32.886 32.500 -0.023 0.000 0.824 214 K HN 0.324 nan 8.250 nan 0.000 0.516 215 R N 1.469 121.967 120.500 -0.004 0.000 2.615 215 R HA 0.044 4.384 4.340 -0.000 0.000 0.270 215 R C -0.192 176.190 176.300 0.138 0.000 1.081 215 R CA -0.505 55.615 56.100 0.033 0.000 1.154 215 R CB 0.357 30.661 30.300 0.007 0.000 1.063 215 R HN -0.057 nan 8.270 nan 0.000 0.519 216 D N 1.990 122.444 120.400 0.090 0.000 2.417 216 D HA 0.012 4.652 4.640 -0.000 0.000 0.250 216 D C -0.466 175.916 176.300 0.137 0.000 1.166 216 D CA 0.690 54.736 54.000 0.077 0.000 0.881 216 D CB 0.372 41.176 40.800 0.007 0.000 1.164 216 D HN 0.539 nan 8.370 nan 0.000 0.467 217 H N 1.375 120.435 119.070 -0.017 0.000 2.948 217 H HA 0.509 5.065 4.556 -0.000 0.000 0.315 217 H C -1.628 173.731 175.328 0.052 0.000 1.360 217 H CA -1.112 54.942 56.048 0.010 0.000 1.125 217 H CB 0.900 30.662 29.762 0.001 0.000 1.844 217 H HN 0.421 nan 8.280 nan 0.000 0.529 218 M N 2.135 121.781 119.600 0.077 0.000 2.322 218 M HA 0.430 4.910 4.480 -0.000 0.000 0.286 218 M C -2.099 174.293 176.300 0.154 0.000 1.111 218 M CA -0.750 54.615 55.300 0.107 0.000 0.941 218 M CB 2.086 34.765 32.600 0.132 0.000 1.671 218 M HN 0.388 nan 8.290 nan 0.000 0.470 219 V N 5.190 125.203 119.914 0.166 0.000 2.394 219 V HA 0.572 4.692 4.120 -0.000 0.000 0.282 219 V C -0.939 175.174 176.094 0.032 0.000 1.031 219 V CA -0.691 61.672 62.300 0.105 0.000 0.881 219 V CB 1.495 33.394 31.823 0.126 0.000 0.982 219 V HN 0.741 nan 8.190 nan 0.000 0.451 220 L N 6.220 127.429 121.223 -0.024 0.000 2.381 220 L HA 0.710 5.050 4.340 -0.000 0.000 0.274 220 L C -1.055 175.749 176.870 -0.109 0.000 0.988 220 L CA -0.475 54.315 54.840 -0.083 0.000 0.824 220 L CB 1.676 43.670 42.059 -0.108 0.000 1.263 220 L HN 0.620 nan 8.230 nan 0.000 0.410 221 L N 4.450 125.602 121.223 -0.118 0.000 2.325 221 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 221 L C -0.871 175.860 176.870 -0.231 0.000 1.004 221 L CA 0.207 54.940 54.840 -0.178 0.000 0.823 221 L CB 1.474 43.477 42.059 -0.093 0.000 1.236 221 L HN 0.737 nan 8.230 nan 0.000 0.415 222 E N 3.870 123.839 120.200 -0.385 0.000 2.293 222 E HA 0.552 4.902 4.350 -0.000 0.000 0.270 222 E C -1.729 174.520 176.600 -0.585 0.000 0.879 222 E CA -0.494 55.714 56.400 -0.319 0.000 0.756 222 E CB 1.977 31.549 29.700 -0.213 0.000 1.208 222 E HN 0.462 nan 8.360 nan 0.000 0.428 223 F N 1.413 121.331 119.950 -0.053 0.000 2.507 223 F HA 0.514 5.042 4.527 0.000 0.000 0.325 223 F C -0.576 175.181 175.800 -0.071 0.000 1.116 223 F CA -0.873 57.097 58.000 -0.050 0.000 0.930 223 F CB 1.651 40.627 39.000 -0.041 0.000 1.146 223 F HN 0.086 nan 8.300 nan 0.000 0.447 224 V N 2.062 122.025 119.914 0.082 0.000 2.577 224 V HA 0.600 4.720 4.120 -0.000 0.000 0.303 224 V C -0.661 175.414 176.094 -0.032 0.000 1.042 224 V CA -0.634 61.656 62.300 -0.016 0.000 0.872 224 V CB 2.144 33.928 31.823 -0.065 0.000 0.998 224 V HN 0.807 nan 8.190 nan 0.000 0.423 225 T N 3.444 117.943 114.554 -0.092 0.000 2.848 225 T HA 0.714 5.064 4.350 -0.000 0.000 0.285 225 T C 0.102 174.633 174.700 -0.283 0.000 0.995 225 T CA -0.308 61.703 62.100 -0.148 0.000 0.970 225 T CB 1.816 70.624 68.868 -0.100 0.000 0.976 225 T HN 0.975 nan 8.240 nan 0.000 0.441 226 A N 2.261 124.809 122.820 -0.452 0.000 2.407 226 A HA 0.829 5.149 4.320 -0.000 0.000 0.248 226 A C 0.365 177.653 177.584 -0.493 0.000 1.082 226 A CA -0.185 51.484 52.037 -0.613 0.000 0.785 226 A CB -0.026 18.209 19.000 -1.274 0.000 1.020 226 A HN 1.266 nan 8.150 nan 0.000 0.489 227 A N -0.074 122.385 122.820 -0.602 0.000 2.557 227 A HA 0.786 5.106 4.320 -0.000 0.000 0.292 227 A C 0.611 177.812 177.584 -0.638 0.000 1.139 227 A CA 0.002 51.667 52.037 -0.620 0.000 0.665 227 A CB 0.114 18.698 19.000 -0.694 0.000 1.285 227 A HN 2.651 nan 8.150 nan 0.000 0.433 228 G N -1.337 107.288 108.800 -0.291 0.000 2.157 228 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.239 228 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.239 228 G C -0.145 174.795 174.900 0.067 0.000 0.982 228 G CA 0.354 45.481 45.100 0.045 0.000 0.650 228 G HN 1.178 nan 8.290 nan 0.000 0.527 229 I N 0.914 121.496 120.570 0.019 0.000 2.533 229 I HA 0.461 4.630 4.170 -0.000 0.000 0.290 229 I C 0.455 176.678 176.117 0.176 0.000 1.056 229 I CA -0.845 60.485 61.300 0.049 0.000 1.057 229 I CB 2.244 40.199 38.000 -0.075 0.000 1.240 229 I HN 0.017 nan 8.210 nan 0.000 0.423 230 T N 0.000 114.620 114.554 0.110 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.110 62.100 0.016 0.000 1.349 230 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658