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 1ut2_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEEC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCNARQVALK ADTDNFEQXK FFLISDNNRD KLYVNIRPMD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GTIGIYVDGQ QTNTPPGNYT LTLTGGYWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.293 174.900 -1.011 0.000 0.946 0 G CA 0.000 44.636 45.100 -0.773 0.000 0.502 1 S N 0.247 115.203 115.700 -1.239 0.000 2.549 1 S HA 0.686 5.156 4.470 -0.000 0.000 0.280 1 S C -1.107 173.213 174.600 -0.468 0.000 1.109 1 S CA -0.623 57.218 58.200 -0.598 0.000 0.905 1 S CB 1.804 64.835 63.200 -0.283 0.000 1.081 1 S HN 0.829 nan 8.310 nan 0.000 0.477 2 F N 2.502 122.413 119.950 -0.065 0.000 2.410 2 F HA 0.493 5.020 4.527 -0.000 0.000 0.348 2 F C 0.083 175.825 175.800 -0.097 0.000 1.106 2 F CA 0.071 58.124 58.000 0.088 0.000 1.163 2 F CB 0.713 39.872 39.000 0.264 0.000 1.129 2 F HN 0.383 nan 8.300 nan 0.000 0.516 3 T N 8.139 122.030 114.554 -1.105 0.000 2.770 3 T HA 0.307 4.656 4.350 -0.000 0.000 0.297 3 T C -2.644 171.194 174.700 -1.436 0.000 0.997 3 T CA -1.371 60.067 62.100 -1.104 0.000 0.949 3 T CB 1.081 69.240 68.868 -1.181 0.000 0.941 3 T HN 0.335 nan 8.240 nan 0.000 0.457 4 P HA 0.236 nan 4.420 nan 0.000 0.270 4 P C -0.425 176.693 177.300 -0.304 0.000 1.242 4 P CA -0.000 62.850 63.100 -0.416 0.000 0.768 4 P CB 0.488 32.163 31.700 -0.041 0.000 0.820 5 S N 2.794 118.372 115.700 -0.203 0.000 2.680 5 S HA 0.606 5.076 4.470 -0.000 0.000 0.140 5 S C -0.428 174.203 174.600 0.051 0.000 1.357 5 S CA 0.028 58.192 58.200 -0.061 0.000 1.201 5 S CB -0.671 62.507 63.200 -0.036 0.000 1.547 5 S HN 0.633 nan 8.310 nan 0.000 0.411 6 G N 1.306 110.149 108.800 0.071 0.000 2.321 6 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 6 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 6 G C -0.575 174.379 174.900 0.089 0.000 1.287 6 G CA 0.117 45.275 45.100 0.097 0.000 0.846 6 G HN 0.846 nan 8.290 nan 0.000 0.508 7 T N -1.994 112.612 114.554 0.086 0.000 2.902 7 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 7 T C -0.064 174.680 174.700 0.074 0.000 0.992 7 T CA -0.249 61.892 62.100 0.069 0.000 1.015 7 T CB 1.690 70.590 68.868 0.052 0.000 1.044 7 T HN 0.553 nan 8.240 nan 0.000 0.520 8 T N 1.408 115.995 114.554 0.056 0.000 2.749 8 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 8 T C 0.526 175.243 174.700 0.028 0.000 0.970 8 T CA -0.563 61.565 62.100 0.047 0.000 0.980 8 T CB 0.841 69.734 68.868 0.042 0.000 0.924 8 T HN 0.947 nan 8.240 nan 0.000 0.456 9 G N 1.344 110.155 108.800 0.018 0.000 2.461 9 G HA2 0.621 4.581 3.960 -0.000 0.000 0.329 9 G HA3 0.621 4.581 3.960 -0.000 0.000 0.329 9 G C -0.832 174.059 174.900 -0.015 0.000 1.170 9 G CA -0.417 44.684 45.100 0.001 0.000 0.935 9 G HN 0.622 nan 8.290 nan 0.000 0.492 10 T N -0.070 114.472 114.554 -0.020 0.000 2.971 10 T HA 0.543 4.892 4.350 -0.000 0.000 0.304 10 T C -0.651 174.029 174.700 -0.033 0.000 1.038 10 T CA -0.274 61.811 62.100 -0.025 0.000 1.007 10 T CB 1.398 70.259 68.868 -0.011 0.000 1.055 10 T HN 0.406 nan 8.240 nan 0.000 0.451 11 T N 5.135 119.663 114.554 -0.042 0.000 2.801 11 T HA 0.429 4.778 4.350 -0.000 0.000 0.306 11 T C -0.388 174.301 174.700 -0.018 0.000 1.020 11 T CA -0.654 61.418 62.100 -0.046 0.000 0.948 11 T CB 0.420 69.241 68.868 -0.078 0.000 0.962 11 T HN 0.329 nan 8.240 nan 0.000 0.465 12 K N 2.793 123.188 120.400 -0.009 0.000 2.235 12 K HA 0.668 4.988 4.320 -0.000 0.000 0.266 12 K C -0.836 175.777 176.600 0.021 0.000 0.980 12 K CA -0.752 55.544 56.287 0.016 0.000 0.849 12 K CB 1.632 34.139 32.500 0.011 0.000 1.098 12 K HN 0.392 nan 8.250 nan 0.000 0.445 13 L N 1.077 122.334 121.223 0.057 0.000 2.386 13 L HA 0.502 4.841 4.340 -0.000 0.000 0.271 13 L C -1.078 175.856 176.870 0.107 0.000 0.993 13 L CA 0.011 54.882 54.840 0.052 0.000 0.819 13 L CB 2.436 44.505 42.059 0.017 0.000 1.294 13 L HN 0.497 nan 8.230 nan 0.000 0.414 14 T N 4.415 119.013 114.554 0.072 0.000 2.947 14 T HA 0.406 4.756 4.350 -0.000 0.000 0.337 14 T C -0.304 174.441 174.700 0.076 0.000 1.139 14 T CA -0.294 61.861 62.100 0.092 0.000 0.992 14 T CB 0.552 69.452 68.868 0.053 0.000 1.043 14 T HN 0.398 nan 8.240 nan 0.000 0.498 15 V N 4.889 124.872 119.914 0.116 0.000 2.637 15 V HA 0.489 4.609 4.120 -0.000 0.000 0.296 15 V C 0.934 177.067 176.094 0.065 0.000 1.046 15 V CA -0.258 62.075 62.300 0.055 0.000 1.066 15 V CB 0.661 32.496 31.823 0.020 0.000 0.968 15 V HN 1.029 nan 8.190 nan 0.000 0.483 16 T N 1.054 115.628 114.554 0.032 0.000 2.778 16 T HA 0.564 4.913 4.350 -0.000 0.000 0.293 16 T C -0.709 174.002 174.700 0.018 0.000 1.144 16 T CA -1.031 61.087 62.100 0.029 0.000 1.010 16 T CB 1.932 70.813 68.868 0.022 0.000 1.325 16 T HN 0.457 nan 8.240 nan 0.000 0.515 17 E N 0.459 120.669 120.200 0.016 0.000 2.351 17 E HA 0.276 4.626 4.350 -0.000 0.000 0.255 17 E C 1.059 177.663 176.600 0.007 0.000 1.188 17 E CA -0.549 55.858 56.400 0.011 0.000 0.940 17 E CB 0.813 30.520 29.700 0.011 0.000 1.094 17 E HN 0.837 nan 8.360 nan 0.000 0.474 18 E N 0.210 120.413 120.200 0.005 0.000 2.171 18 E HA -0.152 4.197 4.350 -0.000 0.000 0.197 18 E C 0.603 177.206 176.600 0.004 0.000 0.997 18 E CA 0.710 57.112 56.400 0.003 0.000 0.810 18 E CB -0.043 29.658 29.700 0.002 0.000 0.738 18 E HN 0.374 nan 8.360 nan 0.000 0.467 19 C N 2.629 121.931 119.300 0.005 0.000 2.145 19 C HA 0.288 4.748 4.460 -0.000 0.000 0.374 19 C C -0.109 174.885 174.990 0.006 0.000 1.035 19 C CA -0.624 58.397 59.018 0.004 0.000 1.431 19 C CB -1.700 26.043 27.740 0.004 0.000 1.789 19 C HN 0.302 nan 8.230 nan 0.000 0.483 20 Q N 4.550 124.353 119.800 0.005 0.000 2.331 20 Q HA 0.538 4.878 4.340 -0.000 0.000 0.257 20 Q C -1.389 174.614 176.000 0.005 0.000 0.957 20 Q CA -0.433 55.374 55.803 0.007 0.000 0.923 20 Q CB 1.378 30.120 28.738 0.007 0.000 1.212 20 Q HN 0.580 nan 8.270 nan 0.000 0.443 21 V N 5.227 125.145 119.914 0.006 0.000 2.277 21 V HA 0.316 4.436 4.120 -0.000 0.000 0.269 21 V C -0.090 176.007 176.094 0.005 0.000 1.036 21 V CA -0.684 61.619 62.300 0.005 0.000 0.821 21 V CB 0.440 32.266 31.823 0.004 0.000 1.052 21 V HN 0.769 nan 8.190 nan 0.000 0.462 22 R N 3.435 123.938 120.500 0.004 0.000 2.309 22 R HA 0.427 4.767 4.340 -0.000 0.000 0.331 22 R C -0.462 175.840 176.300 0.003 0.000 1.116 22 R CA -0.181 55.921 56.100 0.004 0.000 0.970 22 R CB 0.822 31.124 30.300 0.003 0.000 1.024 22 R HN 0.483 nan 8.270 nan 0.000 0.472 23 V N 2.729 122.645 119.914 0.003 0.000 2.716 23 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 23 V C 1.139 177.233 176.094 0.001 0.000 1.053 23 V CA 0.564 62.865 62.300 0.002 0.000 0.984 23 V CB 1.568 33.392 31.823 0.002 0.000 1.021 23 V HN 1.056 nan 8.190 nan 0.000 0.467 24 G N 4.357 113.158 108.800 0.001 0.000 2.575 24 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 24 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 24 G C -0.252 174.648 174.900 -0.000 0.000 1.264 24 G CA 0.242 45.343 45.100 0.000 0.000 0.935 24 G HN 0.781 nan 8.290 nan 0.000 0.568 25 D N -0.323 120.077 120.400 -0.000 0.000 2.341 25 D HA 0.375 5.015 4.640 -0.000 0.000 0.235 25 D C 0.948 177.248 176.300 -0.001 0.000 1.265 25 D CA 0.804 54.803 54.000 -0.001 0.000 0.888 25 D CB 0.355 41.154 40.800 -0.001 0.000 1.192 25 D HN 0.845 nan 8.370 nan 0.000 0.462 26 L N -0.024 121.198 121.223 -0.002 0.000 2.309 26 L HA 0.651 4.991 4.340 -0.000 0.000 0.282 26 L C -0.090 176.778 176.870 -0.003 0.000 1.036 26 L CA -0.227 54.612 54.840 -0.002 0.000 0.806 26 L CB 1.348 43.405 42.059 -0.003 0.000 1.220 26 L HN 0.522 nan 8.230 nan 0.000 0.429 27 T N 1.185 115.737 114.554 -0.002 0.000 2.716 27 T HA 0.490 4.839 4.350 -0.000 0.000 0.286 27 T C -0.505 174.192 174.700 -0.004 0.000 1.052 27 T CA -0.682 61.416 62.100 -0.003 0.000 1.024 27 T CB 1.184 70.053 68.868 0.001 0.000 1.349 27 T HN 0.411 nan 8.240 nan 0.000 0.525 28 V N 1.885 121.795 119.914 -0.006 0.000 2.403 28 V HA 0.569 4.689 4.120 -0.000 0.000 0.265 28 V C 0.752 176.844 176.094 -0.002 0.000 1.034 28 V CA -0.100 62.193 62.300 -0.010 0.000 1.036 28 V CB -0.582 31.229 31.823 -0.020 0.000 1.032 28 V HN 1.105 nan 8.190 nan 0.000 0.478 29 A N 5.639 128.457 122.820 -0.003 0.000 2.331 29 A HA 0.899 5.219 4.320 -0.000 0.000 0.320 29 A C -0.391 177.191 177.584 -0.003 0.000 1.138 29 A CA -0.823 51.216 52.037 0.003 0.000 0.790 29 A CB 1.417 20.421 19.000 0.005 0.000 1.206 29 A HN 0.733 nan 8.150 nan 0.000 0.470 30 K N 0.769 121.167 120.400 -0.004 0.000 2.501 30 K HA 0.536 4.855 4.320 -0.000 0.000 0.252 30 K C -0.248 176.346 176.600 -0.010 0.000 0.934 30 K CA -0.316 55.964 56.287 -0.012 0.000 0.797 30 K CB 1.973 34.458 32.500 -0.025 0.000 1.270 30 K HN 0.835 nan 8.250 nan 0.000 0.431 31 T N -0.320 114.229 114.554 -0.008 0.000 2.904 31 T HA 0.218 4.568 4.350 -0.000 0.000 0.290 31 T C 1.030 175.721 174.700 -0.014 0.000 1.018 31 T CA -0.492 61.605 62.100 -0.006 0.000 1.075 31 T CB 1.016 69.883 68.868 -0.002 0.000 0.986 31 T HN 0.633 nan 8.240 nan 0.000 0.523 32 R N 1.606 122.099 120.500 -0.013 0.000 2.139 32 R HA -0.050 4.290 4.340 -0.000 0.000 0.243 32 R C 2.657 178.947 176.300 -0.018 0.000 1.145 32 R CA 1.372 57.459 56.100 -0.022 0.000 0.976 32 R CB -1.152 29.141 30.300 -0.012 0.000 0.866 32 R HN 0.830 nan 8.270 nan 0.000 0.449 33 G N 1.610 110.404 108.800 -0.010 0.000 2.442 33 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 33 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 33 G C 1.221 176.117 174.900 -0.008 0.000 1.141 33 G CA 0.431 45.527 45.100 -0.007 0.000 0.763 33 G HN 0.414 nan 8.290 nan 0.000 0.554 34 Q N -0.184 119.610 119.800 -0.010 0.000 2.472 34 Q HA 0.225 4.565 4.340 -0.000 0.000 0.208 34 Q C 1.293 177.286 176.000 -0.011 0.000 0.958 34 Q CA -0.031 55.767 55.803 -0.008 0.000 0.932 34 Q CB -0.017 28.715 28.738 -0.009 0.000 1.007 34 Q HN 0.387 nan 8.270 nan 0.000 0.508 35 L N 2.895 124.106 121.223 -0.020 0.000 2.930 35 L HA 0.061 4.401 4.340 -0.000 0.000 0.250 35 L C 0.901 177.766 176.870 -0.009 0.000 1.320 35 L CA -0.259 54.566 54.840 -0.025 0.000 1.163 35 L CB -1.135 40.895 42.059 -0.050 0.000 1.542 35 L HN 0.208 nan 8.230 nan 0.000 0.428 36 T N -4.339 110.215 114.554 0.001 0.000 2.754 36 T HA 0.091 4.441 4.350 -0.000 0.000 0.286 36 T C 0.146 174.856 174.700 0.015 0.000 0.997 36 T CA -0.812 61.291 62.100 0.006 0.000 0.982 36 T CB 1.528 70.400 68.868 0.006 0.000 1.027 36 T HN 0.128 nan 8.240 nan 0.000 0.529 37 D N -0.011 120.397 120.400 0.013 0.000 2.414 37 D HA 0.389 5.029 4.640 -0.000 0.000 0.242 37 D C 1.220 177.533 176.300 0.022 0.000 1.129 37 D CA 1.271 55.281 54.000 0.018 0.000 0.885 37 D CB 0.139 40.943 40.800 0.006 0.000 1.198 37 D HN 1.151 nan 8.370 nan 0.000 0.437 38 A N 2.041 124.882 122.820 0.035 0.000 3.661 38 A HA -0.184 4.136 4.320 -0.000 0.000 0.269 38 A C 1.008 178.664 177.584 0.120 0.000 1.056 38 A CA 1.121 53.177 52.037 0.032 0.000 1.159 38 A CB -2.403 16.576 19.000 -0.036 0.000 1.105 38 A HN 1.318 nan 8.150 nan 0.000 0.907 39 A N 0.770 123.648 122.820 0.098 0.000 2.545 39 A HA 0.479 4.798 4.320 -0.000 0.000 0.253 39 A C -1.497 176.173 177.584 0.144 0.000 1.074 39 A CA 0.161 52.256 52.037 0.096 0.000 0.760 39 A CB -0.260 18.764 19.000 0.041 0.000 1.005 39 A HN 0.543 nan 8.150 nan 0.000 0.506 40 P HA 0.243 nan 4.420 nan 0.000 0.287 40 P C 0.129 177.371 177.300 -0.097 0.000 1.281 40 P CA -0.277 62.830 63.100 0.012 0.000 0.781 40 P CB 0.994 32.736 31.700 0.070 0.000 0.903 41 I N 2.541 122.998 120.570 -0.189 0.000 6.622 41 I HA 0.306 4.475 4.170 -0.000 0.000 0.221 41 I C 1.725 177.749 176.117 -0.156 0.000 0.836 41 I CA 0.089 61.305 61.300 -0.141 0.000 1.756 41 I CB -1.397 36.522 38.000 -0.134 0.000 1.344 41 I HN 0.355 nan 8.210 nan 0.000 0.460 42 G N 1.321 110.026 108.800 -0.158 0.000 2.583 42 G HA2 0.663 4.623 3.960 -0.000 0.000 0.280 42 G HA3 0.663 4.623 3.960 -0.000 0.000 0.280 42 G C -2.748 172.040 174.900 -0.187 0.000 1.376 42 G CA -0.749 44.269 45.100 -0.138 0.000 1.043 42 G HN 0.352 nan 8.290 nan 0.000 0.538 43 P HA 0.450 nan 4.420 nan 0.000 0.349 43 P C -1.526 175.714 177.300 -0.101 0.000 1.533 43 P CA -0.559 62.456 63.100 -0.142 0.000 1.373 43 P CB 2.998 34.633 31.700 -0.107 0.000 2.166 44 V N 1.852 121.708 119.914 -0.098 0.000 2.417 44 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 44 V C 0.416 176.496 176.094 -0.023 0.000 1.024 44 V CA -0.250 62.012 62.300 -0.065 0.000 0.861 44 V CB 1.519 33.291 31.823 -0.085 0.000 0.985 44 V HN 0.580 nan 8.190 nan 0.000 0.436 45 T N 3.575 118.120 114.554 -0.015 0.000 2.749 45 T HA 0.621 4.971 4.350 -0.000 0.000 0.295 45 T C -0.270 174.440 174.700 0.017 0.000 0.936 45 T CA -0.514 61.580 62.100 -0.010 0.000 1.060 45 T CB 1.107 69.960 68.868 -0.025 0.000 0.904 45 T HN 0.356 nan 8.240 nan 0.000 0.500 46 V N 2.818 122.752 119.914 0.032 0.000 2.628 46 V HA 0.707 4.827 4.120 -0.000 0.000 0.306 46 V C -0.471 175.621 176.094 -0.004 0.000 1.045 46 V CA -0.872 61.487 62.300 0.098 0.000 0.905 46 V CB 1.765 33.783 31.823 0.325 0.000 0.997 46 V HN 0.803 nan 8.190 nan 0.000 0.436 47 Q N 2.396 122.224 119.800 0.047 0.000 2.275 47 Q HA 0.723 5.063 4.340 -0.000 0.000 0.258 47 Q C -0.858 175.189 176.000 0.077 0.000 0.960 47 Q CA -0.046 55.759 55.803 0.004 0.000 0.801 47 Q CB 1.860 30.583 28.738 -0.025 0.000 1.302 47 Q HN 1.100 nan 8.270 nan 0.000 0.433 48 A N 3.561 126.444 122.820 0.105 0.000 2.312 48 A HA 0.865 5.184 4.320 -0.000 0.000 0.328 48 A C -1.339 176.295 177.584 0.083 0.000 1.158 48 A CA -0.411 51.707 52.037 0.136 0.000 0.821 48 A CB 0.629 19.754 19.000 0.208 0.000 1.170 48 A HN 0.589 nan 8.150 nan 0.000 0.490 49 L N 0.907 122.176 121.223 0.076 0.000 2.410 49 L HA 0.670 5.010 4.340 -0.000 0.000 0.270 49 L C 0.871 177.767 176.870 0.043 0.000 0.983 49 L CA 0.456 55.325 54.840 0.048 0.000 0.822 49 L CB 1.828 43.910 42.059 0.037 0.000 1.285 49 L HN 1.321 nan 8.230 nan 0.000 0.409 50 G N 1.658 110.473 108.800 0.025 0.000 2.314 50 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.292 50 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.292 50 G C 0.133 175.029 174.900 -0.007 0.000 1.059 50 G CA 0.237 45.340 45.100 0.006 0.000 0.982 50 G HN 0.700 nan 8.290 nan 0.000 0.505 51 C N -0.238 119.068 119.300 0.010 0.000 2.751 51 C HA 0.295 4.755 4.460 -0.000 0.000 0.248 51 C C 1.511 176.498 174.990 -0.005 0.000 1.710 51 C CA -0.526 58.489 59.018 -0.004 0.000 1.676 51 C CB -1.032 26.744 27.740 0.062 0.000 3.106 51 C HN 0.608 nan 8.230 nan 0.000 0.502 52 N N 1.257 119.947 118.700 -0.018 0.000 2.467 52 N HA 0.118 4.858 4.740 -0.000 0.000 0.184 52 N C 1.221 176.711 175.510 -0.033 0.000 1.106 52 N CA 0.734 53.777 53.050 -0.013 0.000 0.892 52 N CB 0.162 38.644 38.487 -0.009 0.000 0.969 52 N HN 0.593 nan 8.380 nan 0.000 0.454 53 A N -0.122 122.660 122.820 -0.063 0.000 2.571 53 A HA 0.321 4.640 4.320 -0.000 0.000 0.274 53 A C 0.311 177.830 177.584 -0.108 0.000 1.196 53 A CA -0.303 51.687 52.037 -0.079 0.000 0.957 53 A CB 0.510 19.457 19.000 -0.088 0.000 1.150 53 A HN -0.037 nan 8.150 nan 0.000 0.539 54 R N -0.259 120.177 120.500 -0.106 0.000 2.837 54 R HA 0.446 4.785 4.340 -0.000 0.000 0.271 54 R C -1.155 175.137 176.300 -0.013 0.000 0.993 54 R CA -0.603 55.429 56.100 -0.114 0.000 0.931 54 R CB 1.172 31.298 30.300 -0.291 0.000 1.206 54 R HN 0.323 nan 8.270 nan 0.000 0.474 55 Q N 1.230 121.060 119.800 0.050 0.000 2.349 55 Q HA 0.245 4.584 4.340 -0.000 0.000 0.254 55 Q C -0.266 175.816 176.000 0.138 0.000 0.980 55 Q CA -0.449 55.392 55.803 0.063 0.000 0.924 55 Q CB 1.618 30.415 28.738 0.099 0.000 1.209 55 Q HN 0.257 nan 8.270 nan 0.000 0.445 56 V N 2.199 122.155 119.914 0.070 0.000 2.694 56 V HA 0.249 4.369 4.120 -0.000 0.000 0.306 56 V C 0.272 176.498 176.094 0.221 0.000 1.054 56 V CA 0.360 62.768 62.300 0.180 0.000 1.161 56 V CB 0.381 32.332 31.823 0.213 0.000 0.916 56 V HN 0.840 nan 8.190 nan 0.000 0.490 57 A N 5.515 128.590 122.820 0.425 0.000 2.587 57 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 57 A C -1.671 176.236 177.584 0.539 0.000 1.087 57 A CA -0.611 51.746 52.037 0.533 0.000 0.692 57 A CB 1.565 20.952 19.000 0.644 0.000 1.291 57 A HN 0.546 nan 8.150 nan 0.000 0.407 58 L N 1.036 122.484 121.223 0.375 0.000 2.362 58 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 58 L C -0.158 176.617 176.870 -0.159 0.000 0.998 58 L CA -0.396 54.535 54.840 0.152 0.000 0.820 58 L CB 1.657 43.796 42.059 0.134 0.000 1.270 58 L HN 0.817 nan 8.230 nan 0.000 0.415 59 K N 2.366 122.517 120.400 -0.415 0.000 2.358 59 K HA 0.850 5.170 4.320 -0.000 0.000 0.260 59 K C -0.729 175.699 176.600 -0.287 0.000 0.956 59 K CA -0.325 55.607 56.287 -0.592 0.000 0.834 59 K CB 1.597 33.349 32.500 -1.245 0.000 1.102 59 K HN 0.705 nan 8.250 nan 0.000 0.431 60 A N 3.636 126.326 122.820 -0.216 0.000 2.316 60 A HA 0.315 4.635 4.320 -0.000 0.000 0.284 60 A C -0.654 176.954 177.584 0.040 0.000 1.115 60 A CA -0.582 51.416 52.037 -0.066 0.000 0.812 60 A CB 0.303 19.354 19.000 0.086 0.000 1.064 60 A HN 0.859 nan 8.150 nan 0.000 0.489 61 D N 0.795 121.244 120.400 0.083 0.000 2.419 61 D HA 0.155 4.795 4.640 -0.000 0.000 0.236 61 D C 1.591 178.056 176.300 0.274 0.000 1.165 61 D CA 1.209 55.288 54.000 0.131 0.000 0.882 61 D CB 0.605 41.448 40.800 0.071 0.000 1.201 61 D HN 0.601 nan 8.370 nan 0.000 0.443 62 T N -0.930 113.765 114.554 0.236 0.000 2.849 62 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 62 T C 0.745 175.407 174.700 -0.063 0.000 1.066 62 T CA 1.101 63.285 62.100 0.141 0.000 1.130 62 T CB -0.146 68.762 68.868 0.066 0.000 0.864 62 T HN 0.475 nan 8.240 nan 0.000 0.481 63 D N 0.531 120.943 120.400 0.020 0.000 2.370 63 D HA 0.082 4.722 4.640 -0.000 0.000 0.230 63 D C 0.731 177.020 176.300 -0.019 0.000 1.143 63 D CA -0.188 53.834 54.000 0.036 0.000 0.834 63 D CB -0.250 40.589 40.800 0.065 0.000 0.944 63 D HN 0.248 nan 8.370 nan 0.000 0.504 64 N N -0.080 118.514 118.700 -0.176 0.000 2.143 64 N HA 0.143 4.883 4.740 -0.000 0.000 0.222 64 N C -0.602 174.430 175.510 -0.797 0.000 1.264 64 N CA -0.180 52.583 53.050 -0.478 0.000 0.897 64 N CB 1.228 39.657 38.487 -0.097 0.000 1.092 64 N HN 0.314 nan 8.380 nan 0.000 0.516 65 F N 0.166 119.634 119.950 -0.802 0.000 2.654 65 F HA 0.605 5.131 4.527 -0.000 0.000 0.308 65 F C -1.304 174.455 175.800 -0.069 0.000 1.108 65 F CA -0.992 56.684 58.000 -0.541 0.000 0.957 65 F CB 1.639 40.379 39.000 -0.432 0.000 1.309 65 F HN -0.183 nan 8.300 nan 0.000 0.446 66 E N 2.952 123.188 120.200 0.060 0.000 2.522 66 E HA 0.394 4.744 4.350 -0.000 0.000 0.315 66 E C -1.284 175.382 176.600 0.110 0.000 0.917 66 E CA -0.580 55.840 56.400 0.033 0.000 0.796 66 E CB 1.326 31.143 29.700 0.195 0.000 1.323 66 E HN 0.882 nan 8.360 nan 0.000 0.397 70 F N 3.379 123.451 119.950 0.204 0.000 2.397 70 F HA 0.632 5.159 4.527 -0.000 0.000 0.331 70 F C 0.389 176.268 175.800 0.132 0.000 1.090 70 F CA -0.442 57.569 58.000 0.020 0.000 1.065 70 F CB 0.879 39.828 39.000 -0.085 0.000 1.184 70 F HN 0.408 nan 8.300 nan 0.000 0.499 71 F N 0.417 120.494 119.950 0.211 0.000 2.703 71 F HA 0.610 5.136 4.527 -0.000 0.000 0.308 71 F C -2.229 173.567 175.800 -0.006 0.000 1.126 71 F CA -1.629 56.358 58.000 -0.021 0.000 0.959 71 F CB 0.308 39.061 39.000 -0.411 0.000 1.297 71 F HN 0.123 nan 8.300 nan 0.000 0.441 72 L N 3.143 124.497 121.223 0.218 0.000 2.371 72 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 72 L C -0.294 176.791 176.870 0.359 0.000 1.124 72 L CA -0.301 54.662 54.840 0.206 0.000 0.816 72 L CB 1.045 43.204 42.059 0.166 0.000 1.129 72 L HN 0.674 nan 8.230 nan 0.000 0.448 73 I N 1.345 122.074 120.570 0.266 0.000 2.412 73 I HA 0.346 4.516 4.170 -0.000 0.000 0.296 73 I C 0.359 176.470 176.117 -0.010 0.000 0.987 73 I CA 0.319 61.739 61.300 0.201 0.000 1.180 73 I CB 1.778 39.876 38.000 0.163 0.000 1.340 73 I HN 0.577 nan 8.210 nan 0.000 0.455 74 S N 3.554 119.120 115.700 -0.223 0.000 2.593 74 S HA 0.090 4.560 4.470 -0.000 0.000 0.269 74 S C 0.836 175.265 174.600 -0.286 0.000 1.334 74 S CA -0.272 57.563 58.200 -0.608 0.000 1.015 74 S CB 0.475 63.283 63.200 -0.652 0.000 0.912 74 S HN 0.670 nan 8.310 nan 0.000 0.541 75 D N 1.595 121.830 120.400 -0.275 0.000 2.311 75 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 75 D C 1.566 177.802 176.300 -0.108 0.000 0.972 75 D CA 1.112 55.024 54.000 -0.146 0.000 0.887 75 D CB -0.277 40.450 40.800 -0.121 0.000 0.915 75 D HN 0.777 nan 8.370 nan 0.000 0.497 76 N N -0.323 118.302 118.700 -0.125 0.000 2.398 76 N HA -0.080 4.659 4.740 -0.000 0.000 0.188 76 N C -0.068 175.405 175.510 -0.061 0.000 1.122 76 N CA 0.152 53.154 53.050 -0.081 0.000 0.866 76 N CB -0.041 38.399 38.487 -0.079 0.000 0.970 76 N HN -0.078 nan 8.380 nan 0.000 0.462 77 N N -0.425 118.237 118.700 -0.064 0.000 2.782 77 N HA -0.178 4.561 4.740 -0.000 0.000 0.251 77 N C 0.494 175.987 175.510 -0.029 0.000 1.101 77 N CA 0.756 53.788 53.050 -0.030 0.000 0.764 77 N CB -0.662 37.816 38.487 -0.015 0.000 1.122 77 N HN 0.442 nan 8.380 nan 0.000 0.561 78 R N -0.092 120.377 120.500 -0.051 0.000 1.850 78 R HA 0.172 4.512 4.340 -0.000 0.000 0.152 78 R C -0.633 175.639 176.300 -0.048 0.000 2.001 78 R CA 0.047 56.119 56.100 -0.046 0.000 1.578 78 R CB 0.216 30.491 30.300 -0.042 0.000 1.261 78 R HN 0.107 nan 8.270 nan 0.000 0.478 79 D N 2.705 123.087 120.400 -0.030 0.000 2.525 79 D HA 0.033 4.673 4.640 -0.000 0.000 0.235 79 D C -0.651 175.716 176.300 0.110 0.000 1.137 79 D CA 0.939 54.969 54.000 0.049 0.000 0.868 79 D CB 0.528 41.416 40.800 0.147 0.000 1.180 79 D HN 0.190 nan 8.370 nan 0.000 0.465 80 K N 0.563 120.971 120.400 0.014 0.000 2.422 80 K HA 0.613 4.933 4.320 -0.000 0.000 0.251 80 K C -1.123 175.359 176.600 -0.198 0.000 0.933 80 K CA -1.152 55.069 56.287 -0.111 0.000 0.798 80 K CB 1.978 34.062 32.500 -0.693 0.000 1.238 80 K HN 0.160 nan 8.250 nan 0.000 0.428 81 L N 3.019 124.167 121.223 -0.126 0.000 2.295 81 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 81 L C -1.499 175.334 176.870 -0.061 0.000 1.018 81 L CA -0.401 54.345 54.840 -0.157 0.000 0.841 81 L CB 0.240 42.139 42.059 -0.266 0.000 1.218 81 L HN 0.531 nan 8.230 nan 0.000 0.424 82 Y N 4.719 125.079 120.300 0.100 0.000 2.465 82 Y HA 0.419 4.969 4.550 -0.000 0.000 0.331 82 Y C 0.637 176.607 175.900 0.116 0.000 1.102 82 Y CA 0.174 58.375 58.100 0.168 0.000 1.358 82 Y CB 0.687 39.211 38.460 0.108 0.000 1.213 82 Y HN 0.506 nan 8.280 nan 0.000 0.525 83 V N 0.545 120.618 119.914 0.266 0.000 3.074 83 V HA 0.618 4.737 4.120 -0.000 0.000 0.314 83 V C -0.845 175.341 176.094 0.154 0.000 1.117 83 V CA -1.219 61.173 62.300 0.154 0.000 1.014 83 V CB 2.415 34.271 31.823 0.055 0.000 1.057 83 V HN 0.655 nan 8.190 nan 0.000 0.438 84 N N 1.554 120.316 118.700 0.104 0.000 2.372 84 N HA 0.619 5.359 4.740 -0.000 0.000 0.291 84 N C -1.068 174.416 175.510 -0.043 0.000 1.024 84 N CA -0.286 52.806 53.050 0.069 0.000 0.873 84 N CB 2.084 40.624 38.487 0.088 0.000 1.206 84 N HN 0.751 nan 8.380 nan 0.000 0.486 85 I N 3.076 123.498 120.570 -0.247 0.000 2.328 85 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 85 I C 0.334 176.091 176.117 -0.600 0.000 1.012 85 I CA -0.705 60.269 61.300 -0.544 0.000 1.195 85 I CB 0.706 38.082 38.000 -1.040 0.000 1.350 85 I HN 0.270 nan 8.210 nan 0.000 0.464 86 R N 6.679 127.010 120.500 -0.282 0.000 2.651 86 R HA 0.638 4.978 4.340 -0.000 0.000 0.278 86 R C -3.319 172.915 176.300 -0.110 0.000 1.010 86 R CA -1.818 54.193 56.100 -0.149 0.000 0.896 86 R CB 2.352 32.648 30.300 -0.006 0.000 1.211 86 R HN 0.139 nan 8.270 nan 0.000 0.456 87 P HA 0.081 nan 4.420 nan 0.000 0.272 87 P C 0.398 177.751 177.300 0.089 0.000 1.230 87 P CA -0.512 62.546 63.100 -0.070 0.000 0.788 87 P CB 0.624 32.206 31.700 -0.196 0.000 0.949 88 M N 0.380 120.080 119.600 0.168 0.000 2.064 88 M HA -0.052 4.428 4.480 -0.000 0.000 0.260 88 M C 0.975 177.372 176.300 0.160 0.000 1.073 88 M CA 1.462 56.855 55.300 0.155 0.000 1.124 88 M CB -1.689 30.996 32.600 0.142 0.000 1.326 88 M HN 0.464 nan 8.290 nan 0.000 0.410 89 D N 0.260 120.799 120.400 0.232 0.000 2.382 89 D HA -0.075 4.564 4.640 -0.000 0.000 0.240 89 D C -0.085 176.324 176.300 0.183 0.000 1.146 89 D CA 0.038 54.170 54.000 0.220 0.000 0.897 89 D CB 0.229 41.225 40.800 0.326 0.000 1.197 89 D HN 0.255 nan 8.370 nan 0.000 0.432 90 N N 0.457 119.239 118.700 0.136 0.000 2.482 90 N HA -0.038 4.702 4.740 -0.000 0.000 0.220 90 N C 0.018 175.598 175.510 0.117 0.000 1.255 90 N CA -0.145 52.969 53.050 0.106 0.000 0.850 90 N CB 0.128 38.658 38.487 0.071 0.000 1.127 90 N HN 0.430 nan 8.380 nan 0.000 0.475 91 S N 0.012 115.808 115.700 0.161 0.000 2.569 91 S HA 0.255 4.725 4.470 -0.000 0.000 0.274 91 S C 0.382 175.092 174.600 0.183 0.000 1.353 91 S CA -0.842 57.439 58.200 0.134 0.000 1.023 91 S CB 1.493 64.764 63.200 0.119 0.000 0.876 91 S HN 0.229 nan 8.310 nan 0.000 0.540 92 A N 1.911 124.738 122.820 0.011 0.000 2.274 92 A HA 0.621 4.940 4.320 -0.000 0.000 0.309 92 A C -0.816 176.644 177.584 -0.206 0.000 1.226 92 A CA -0.780 51.246 52.037 -0.018 0.000 0.853 92 A CB -0.156 18.793 19.000 -0.085 0.000 1.146 92 A HN 0.770 nan 8.150 nan 0.000 0.518 93 W N 0.150 121.226 121.300 -0.374 0.000 2.929 93 W HA 0.683 5.343 4.660 -0.000 0.000 0.345 93 W C -0.025 176.106 176.519 -0.647 0.000 1.151 93 W CA -0.191 56.731 57.345 -0.704 0.000 1.111 93 W CB 1.880 30.561 29.460 -1.298 0.000 1.449 93 W HN 0.540 nan 8.180 nan 0.000 0.572 94 T N 0.923 115.037 114.554 -0.734 0.000 2.893 94 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 94 T C -0.898 173.475 174.700 -0.545 0.000 1.028 94 T CA -0.582 61.120 62.100 -0.664 0.000 0.995 94 T CB 1.428 69.710 68.868 -0.977 0.000 1.051 94 T HN 0.204 nan 8.240 nan 0.000 0.470 95 T N 2.823 117.277 114.554 -0.167 0.000 2.756 95 T HA 0.455 4.805 4.350 -0.000 0.000 0.290 95 T C -0.883 173.769 174.700 -0.081 0.000 0.985 95 T CA -0.647 61.468 62.100 0.024 0.000 0.955 95 T CB 0.748 69.725 68.868 0.181 0.000 0.930 95 T HN 0.433 nan 8.240 nan 0.000 0.451 96 D N 3.390 123.732 120.400 -0.098 0.000 2.375 96 D HA 0.208 4.848 4.640 -0.000 0.000 0.259 96 D C -0.329 175.957 176.300 -0.022 0.000 1.235 96 D CA -0.555 53.418 54.000 -0.044 0.000 0.924 96 D CB 0.110 40.882 40.800 -0.047 0.000 1.143 96 D HN 0.514 nan 8.370 nan 0.000 0.529 97 N N 2.325 121.022 118.700 -0.005 0.000 2.614 97 N HA -0.199 4.541 4.740 -0.000 0.000 0.276 97 N C 1.066 176.343 175.510 -0.388 0.000 1.119 97 N CA 1.453 54.545 53.050 0.070 0.000 0.742 97 N CB -0.633 37.981 38.487 0.211 0.000 0.900 97 N HN 0.753 nan 8.380 nan 0.000 0.549 98 G N -1.759 106.471 108.800 -0.950 0.000 2.212 98 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.266 98 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.266 98 G C 0.162 174.749 174.900 -0.522 0.000 0.978 98 G CA 0.434 44.465 45.100 -1.782 0.000 0.632 98 G HN 0.622 nan 8.290 nan 0.000 0.537 99 V N 0.504 120.275 119.914 -0.237 0.000 2.435 99 V HA 0.698 4.818 4.120 -0.000 0.000 0.290 99 V C -0.457 175.730 176.094 0.155 0.000 1.030 99 V CA -0.647 61.617 62.300 -0.059 0.000 0.881 99 V CB 1.685 33.492 31.823 -0.027 0.000 0.983 99 V HN 0.329 nan 8.190 nan 0.000 0.445 100 F N 7.642 127.603 119.950 0.017 0.000 2.443 100 F HA 0.598 5.125 4.527 -0.000 0.000 0.369 100 F C -0.461 175.496 175.800 0.262 0.000 1.090 100 F CA -1.172 56.852 58.000 0.041 0.000 1.129 100 F CB 0.532 39.485 39.000 -0.078 0.000 1.367 100 F HN 0.552 nan 8.300 nan 0.000 0.465 101 Y N 2.027 122.210 120.300 -0.196 0.000 2.496 101 Y HA 0.605 5.155 4.550 -0.000 0.000 0.331 101 Y C -0.391 175.087 175.900 -0.704 0.000 1.140 101 Y CA -1.553 56.392 58.100 -0.260 0.000 1.166 101 Y CB 0.786 39.076 38.460 -0.284 0.000 1.249 101 Y HN 0.303 nan 8.280 nan 0.000 0.479 102 K N 1.713 121.498 120.400 -1.025 0.000 2.249 102 K HA 0.160 4.480 4.320 -0.000 0.000 0.280 102 K C 0.185 176.416 176.600 -0.614 0.000 1.033 102 K CA -0.039 55.303 56.287 -1.575 0.000 0.946 102 K CB 0.494 32.011 32.500 -1.639 0.000 1.005 102 K HN 0.988 nan 8.250 nan 0.000 0.469 103 N N 1.476 119.834 118.700 -0.571 0.000 2.381 103 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 103 N C -0.658 174.758 175.510 -0.157 0.000 1.025 103 N CA 0.648 53.554 53.050 -0.240 0.000 0.888 103 N CB 0.228 38.586 38.487 -0.215 0.000 0.965 103 N HN 0.434 nan 8.380 nan 0.000 0.438 104 D N 0.540 120.801 120.400 -0.232 0.000 2.505 104 D HA 0.140 4.780 4.640 -0.000 0.000 0.249 104 D C -0.049 176.178 176.300 -0.122 0.000 1.082 104 D CA -0.538 53.380 54.000 -0.136 0.000 0.839 104 D CB 2.313 43.045 40.800 -0.113 0.000 1.317 104 D HN -0.134 nan 8.370 nan 0.000 0.497 105 V N 0.081 119.958 119.914 -0.062 0.000 3.139 105 V HA 0.728 4.847 4.120 -0.000 0.000 0.307 105 V C 0.512 176.596 176.094 -0.017 0.000 1.095 105 V CA 0.349 62.626 62.300 -0.039 0.000 1.160 105 V CB 0.461 32.266 31.823 -0.031 0.000 1.003 105 V HN 0.815 nan 8.190 nan 0.000 0.489 106 G N 2.087 110.894 108.800 0.012 0.000 2.326 106 G HA2 0.112 4.072 3.960 -0.000 0.000 0.478 106 G HA3 0.112 4.072 3.960 -0.000 0.000 0.478 106 G C -0.426 174.537 174.900 0.105 0.000 1.551 106 G CA -0.255 44.876 45.100 0.051 0.000 0.946 106 G HN 1.280 nan 8.290 nan 0.000 0.671 107 S N 0.798 116.559 115.700 0.102 0.000 4.085 107 S HA 0.193 4.663 4.470 -0.000 0.000 0.189 107 S C 0.359 175.063 174.600 0.174 0.000 1.392 107 S CA -0.219 58.055 58.200 0.123 0.000 0.972 107 S CB -0.612 62.628 63.200 0.067 0.000 1.482 107 S HN 0.557 nan 8.310 nan 0.000 0.446 108 W N 1.797 123.133 121.300 0.060 0.000 2.209 108 W HA 0.414 5.074 4.660 -0.000 0.000 0.344 108 W C 0.440 177.034 176.519 0.125 0.000 1.285 108 W CA 0.325 57.729 57.345 0.098 0.000 1.267 108 W CB 0.357 29.895 29.460 0.131 0.000 1.167 108 W HN 0.341 nan 8.180 nan 0.000 0.574 109 G N 3.029 111.262 108.800 -0.945 0.000 2.668 109 G HA2 0.572 4.532 3.960 -0.000 0.000 0.284 109 G HA3 0.572 4.532 3.960 -0.000 0.000 0.284 109 G C -0.904 173.197 174.900 -1.332 0.000 1.456 109 G CA -0.022 44.526 45.100 -0.919 0.000 1.214 109 G HN 1.063 nan 8.290 nan 0.000 0.568 110 G N -0.092 107.809 108.800 -1.499 0.000 2.578 110 G HA2 0.670 4.630 3.960 -0.000 0.000 0.302 110 G HA3 0.670 4.630 3.960 -0.000 0.000 0.302 110 G C -1.140 173.623 174.900 -0.229 0.000 1.243 110 G CA -0.358 44.285 45.100 -0.761 0.000 0.843 110 G HN 0.639 nan 8.290 nan 0.000 0.486 111 T N 1.283 115.879 114.554 0.071 0.000 2.823 111 T HA 0.569 4.919 4.350 -0.000 0.000 0.279 111 T C -0.376 174.428 174.700 0.173 0.000 0.998 111 T CA -0.246 61.914 62.100 0.100 0.000 0.994 111 T CB 1.164 70.056 68.868 0.040 0.000 0.960 111 T HN 0.294 nan 8.240 nan 0.000 0.448 112 I N 3.328 123.938 120.570 0.068 0.000 2.328 112 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 112 I C 1.063 177.101 176.117 -0.132 0.000 1.012 112 I CA -0.423 60.844 61.300 -0.056 0.000 1.195 112 I CB 0.769 38.681 38.000 -0.146 0.000 1.350 112 I HN 0.700 nan 8.210 nan 0.000 0.464 113 G N 7.403 116.135 108.800 -0.112 0.000 2.403 113 G HA2 0.478 4.438 3.960 -0.000 0.000 0.259 113 G HA3 0.478 4.438 3.960 -0.000 0.000 0.259 113 G C -0.264 174.367 174.900 -0.449 0.000 1.244 113 G CA -0.325 44.614 45.100 -0.270 0.000 0.849 113 G HN 0.391 nan 8.290 nan 0.000 0.532 114 I N 2.175 122.348 120.570 -0.663 0.000 2.355 114 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 114 I C -0.854 174.874 176.117 -0.647 0.000 0.999 114 I CA -1.216 59.789 61.300 -0.491 0.000 1.163 114 I CB 0.710 38.522 38.000 -0.313 0.000 1.316 114 I HN 0.388 nan 8.210 nan 0.000 0.454 115 Y N 4.226 124.480 120.300 -0.076 0.000 2.524 115 Y HA 0.498 5.048 4.550 -0.000 0.000 0.344 115 Y C 0.332 176.217 175.900 -0.024 0.000 1.012 115 Y CA -1.260 56.812 58.100 -0.046 0.000 1.068 115 Y CB 1.527 39.962 38.460 -0.041 0.000 1.249 115 Y HN 0.150 nan 8.280 nan 0.000 0.468 116 V N 1.876 121.872 119.914 0.138 0.000 2.529 116 V HA -0.039 4.080 4.120 -0.000 0.000 0.292 116 V C -0.163 175.991 176.094 0.101 0.000 1.028 116 V CA 0.082 62.434 62.300 0.088 0.000 1.074 116 V CB 0.513 32.365 31.823 0.049 0.000 0.958 116 V HN 0.669 nan 8.190 nan 0.000 0.481 117 D N 4.572 125.041 120.400 0.115 0.000 2.468 117 D HA 0.483 5.123 4.640 -0.000 0.000 0.218 117 D C 0.419 176.762 176.300 0.071 0.000 1.155 117 D CA 1.136 55.196 54.000 0.100 0.000 0.924 117 D CB 0.132 41.015 40.800 0.139 0.000 1.029 117 D HN 1.001 nan 8.370 nan 0.000 0.515 118 G N 3.370 112.194 108.800 0.039 0.000 2.862 118 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 118 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 118 G C -0.214 174.701 174.900 0.024 0.000 1.134 118 G CA -0.375 44.737 45.100 0.019 0.000 0.791 118 G HN 0.740 nan 8.290 nan 0.000 0.592 119 Q N 0.588 120.395 119.800 0.012 0.000 2.247 119 Q HA 0.415 4.754 4.340 -0.000 0.000 0.288 119 Q C 0.396 176.402 176.000 0.010 0.000 1.079 119 Q CA 1.058 56.866 55.803 0.009 0.000 0.932 119 Q CB 0.414 29.153 28.738 0.002 0.000 1.133 119 Q HN 0.652 nan 8.270 nan 0.000 0.377 120 Q N 2.874 122.679 119.800 0.008 0.000 2.506 120 Q HA 0.121 4.461 4.340 -0.000 0.000 0.380 120 Q C -0.050 175.941 176.000 -0.014 0.000 0.867 120 Q CA 0.221 56.027 55.803 0.005 0.000 1.093 120 Q CB 0.774 29.523 28.738 0.017 0.000 1.388 120 Q HN 0.946 nan 8.270 nan 0.000 0.400 121 T N -3.052 111.497 114.554 -0.010 0.000 3.163 121 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 121 T C 0.907 175.601 174.700 -0.010 0.000 1.156 121 T CA 0.584 62.677 62.100 -0.013 0.000 1.072 121 T CB -0.050 68.813 68.868 -0.008 0.000 0.937 121 T HN 0.242 nan 8.240 nan 0.000 0.528 122 N N 0.951 119.647 118.700 -0.006 0.000 2.236 122 N HA 0.048 4.787 4.740 -0.000 0.000 0.196 122 N C -0.225 175.287 175.510 0.003 0.000 1.114 122 N CA 0.058 53.108 53.050 0.001 0.000 0.859 122 N CB 0.415 38.905 38.487 0.005 0.000 0.982 122 N HN 0.354 nan 8.380 nan 0.000 0.493 123 T N 4.457 119.002 114.554 -0.014 0.000 2.831 123 T HA 0.047 4.396 4.350 -0.000 0.000 0.291 123 T C -2.234 172.482 174.700 0.027 0.000 0.981 123 T CA -0.564 61.523 62.100 -0.021 0.000 1.174 123 T CB 0.752 69.540 68.868 -0.133 0.000 0.929 123 T HN 0.174 nan 8.240 nan 0.000 0.532 124 P HA 0.174 nan 4.420 nan 0.000 0.266 124 P C -2.617 174.788 177.300 0.176 0.000 1.195 124 P CA -1.435 61.731 63.100 0.109 0.000 0.768 124 P CB -0.258 31.506 31.700 0.107 0.000 0.838 125 P HA 0.326 nan 4.420 nan 0.000 0.269 125 P C 0.452 177.849 177.300 0.162 0.000 1.215 125 P CA 0.697 63.878 63.100 0.136 0.000 0.780 125 P CB 0.245 31.986 31.700 0.069 0.000 0.898 126 G N 1.010 109.920 108.800 0.183 0.000 2.352 126 G HA2 0.049 4.009 3.960 -0.000 0.000 0.283 126 G HA3 0.049 4.009 3.960 -0.000 0.000 0.283 126 G C -1.797 173.141 174.900 0.064 0.000 1.308 126 G CA -0.719 44.408 45.100 0.045 0.000 0.892 126 G HN 0.439 nan 8.290 nan 0.000 0.504 127 N N 0.551 119.178 118.700 -0.122 0.000 2.476 127 N HA 0.484 5.224 4.740 -0.000 0.000 0.257 127 N C -1.363 174.039 175.510 -0.180 0.000 0.970 127 N CA -0.071 52.950 53.050 -0.047 0.000 0.938 127 N CB 1.406 39.867 38.487 -0.044 0.000 1.144 127 N HN 0.410 nan 8.380 nan 0.000 0.500 128 Y N 0.423 120.720 120.300 -0.005 0.000 2.387 128 Y HA 0.440 4.989 4.550 -0.000 0.000 0.330 128 Y C 0.888 176.785 175.900 -0.005 0.000 1.133 128 Y CA -0.433 57.667 58.100 -0.001 0.000 1.152 128 Y CB 1.781 40.241 38.460 -0.001 0.000 1.215 128 Y HN 0.221 nan 8.280 nan 0.000 0.466 129 T N 3.171 117.802 114.554 0.128 0.000 2.883 129 T HA 0.546 4.896 4.350 -0.000 0.000 0.301 129 T C -1.906 172.822 174.700 0.047 0.000 1.158 129 T CA -0.713 61.424 62.100 0.062 0.000 1.007 129 T CB 1.945 70.828 68.868 0.024 0.000 1.186 129 T HN 0.369 nan 8.240 nan 0.000 0.499 130 L N 1.947 123.173 121.223 0.004 0.000 2.504 130 L HA 0.572 4.912 4.340 -0.000 0.000 0.265 130 L C -0.794 176.047 176.870 -0.049 0.000 0.975 130 L CA -0.051 54.770 54.840 -0.032 0.000 0.864 130 L CB 1.396 43.416 42.059 -0.065 0.000 1.212 130 L HN 0.713 nan 8.230 nan 0.000 0.416 131 T N 6.070 120.603 114.554 -0.035 0.000 2.799 131 T HA 0.704 5.054 4.350 -0.000 0.000 0.286 131 T C -0.331 174.337 174.700 -0.054 0.000 0.973 131 T CA -0.164 61.918 62.100 -0.031 0.000 1.035 131 T CB 0.839 69.705 68.868 -0.004 0.000 0.932 131 T HN 0.465 nan 8.240 nan 0.000 0.469 132 L N 2.912 124.102 121.223 -0.056 0.000 2.410 132 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 132 L C -0.073 176.790 176.870 -0.011 0.000 0.983 132 L CA -0.863 53.933 54.840 -0.072 0.000 0.822 132 L CB 2.358 44.348 42.059 -0.115 0.000 1.285 132 L HN 0.604 nan 8.230 nan 0.000 0.409 133 T N 0.729 115.285 114.554 0.003 0.000 2.823 133 T HA 0.517 4.867 4.350 -0.000 0.000 0.279 133 T C 0.356 175.185 174.700 0.215 0.000 0.998 133 T CA -0.612 61.548 62.100 0.101 0.000 0.994 133 T CB 1.824 70.773 68.868 0.135 0.000 0.960 133 T HN 0.685 nan 8.240 nan 0.000 0.448 134 G N 0.515 109.457 108.800 0.237 0.000 2.569 134 G HA2 0.604 4.564 3.960 -0.000 0.000 0.249 134 G HA3 0.604 4.564 3.960 -0.000 0.000 0.249 134 G C 0.153 175.277 174.900 0.372 0.000 1.216 134 G CA 0.029 45.307 45.100 0.296 0.000 0.845 134 G HN 1.080 nan 8.290 nan 0.000 0.568 135 G N -0.708 108.296 108.800 0.340 0.000 2.324 135 G HA2 0.554 4.513 3.960 -0.000 0.000 0.293 135 G HA3 0.554 4.513 3.960 -0.000 0.000 0.293 135 G C -1.324 173.634 174.900 0.097 0.000 1.297 135 G CA -0.357 44.722 45.100 -0.035 0.000 0.853 135 G HN 1.304 nan 8.290 nan 0.000 0.535 136 Y N -1.982 118.248 120.300 -0.118 0.000 2.598 136 Y HA 0.850 5.400 4.550 -0.000 0.000 0.340 136 Y C -0.286 175.657 175.900 0.071 0.000 1.038 136 Y CA -2.046 56.075 58.100 0.034 0.000 1.100 136 Y CB 1.796 40.248 38.460 -0.014 0.000 1.281 136 Y HN 0.733 nan 8.280 nan 0.000 0.488 137 W N 2.418 123.783 121.300 0.109 0.000 2.496 137 W HA 0.726 5.386 4.660 -0.000 0.000 0.327 137 W C -1.239 175.244 176.519 -0.059 0.000 1.086 137 W CA -0.513 56.778 57.345 -0.091 0.000 1.222 137 W CB 1.731 30.907 29.460 -0.473 0.000 1.304 137 W HN 1.045 nan 8.180 nan 0.000 0.547 138 A N 0.000 122.397 122.820 -0.704 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.739 52.037 -0.497 0.000 0.836 138 A CB 0.000 18.907 19.000 -0.154 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486