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 1vzh_1_A DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKcE VCGNIVEVLN GGIGELVcCN QDMKLMSENT VDAAKAKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV AREYCNIHGH WKAEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.344 177.300 0.074 0.000 1.155 2 P CA 0.000 63.142 63.100 0.070 0.000 0.800 2 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 3 E N 0.363 120.633 120.200 0.118 0.000 2.277 3 E HA 0.441 4.792 4.350 0.000 0.000 0.266 3 E C -0.553 176.093 176.600 0.077 0.000 0.901 3 E CA -1.155 55.289 56.400 0.073 0.000 0.782 3 E CB 2.407 32.142 29.700 0.059 0.000 1.228 3 E HN 0.309 nan 8.360 nan 0.000 0.424 4 R N 2.327 122.855 120.500 0.047 0.000 2.583 4 R HA -0.072 4.268 4.340 0.000 0.000 0.274 4 R C 0.286 176.613 176.300 0.046 0.000 0.998 4 R CA 0.923 57.047 56.100 0.040 0.000 1.081 4 R CB -0.078 30.235 30.300 0.022 0.000 0.940 4 R HN 0.758 nan 8.270 nan 0.000 0.413 5 L N 0.191 121.445 121.223 0.050 0.000 4.610 5 L HA -0.300 4.040 4.340 0.000 0.000 0.397 5 L C 0.033 176.956 176.870 0.088 0.000 0.806 5 L CA 0.817 55.690 54.840 0.054 0.000 2.169 5 L CB -1.258 40.822 42.059 0.036 0.000 1.402 5 L HN 0.760 nan 8.230 nan 0.000 0.603 6 Q N 0.870 120.735 119.800 0.108 0.000 2.392 6 Q HA 0.401 4.741 4.340 0.000 0.000 0.262 6 Q C -0.163 175.904 176.000 0.111 0.000 1.003 6 Q CA 0.015 55.879 55.803 0.103 0.000 0.888 6 Q CB 1.931 30.761 28.738 0.154 0.000 1.260 6 Q HN 0.080 nan 8.270 nan 0.000 0.435 7 V N 3.482 123.400 119.914 0.006 0.000 2.417 7 V HA 0.323 4.443 4.120 0.000 0.000 0.291 7 V C -1.103 174.889 176.094 -0.170 0.000 1.024 7 V CA -0.605 61.679 62.300 -0.026 0.000 0.861 7 V CB 0.567 32.314 31.823 -0.128 0.000 0.985 7 V HN 0.591 nan 8.190 nan 0.000 0.436 8 Y N 3.185 123.478 120.300 -0.011 0.000 2.429 8 Y HA 0.614 5.164 4.550 0.000 0.000 0.342 8 Y C 0.146 176.040 175.900 -0.010 0.000 1.004 8 Y CA -0.772 57.329 58.100 0.002 0.000 1.075 8 Y CB 1.992 40.452 38.460 0.001 0.000 1.214 8 Y HN 0.481 nan 8.280 nan 0.000 0.455 9 K N 2.201 122.686 120.400 0.142 0.000 2.324 9 K HA 0.532 4.852 4.320 0.000 0.000 0.253 9 K C -1.063 175.597 176.600 0.099 0.000 0.932 9 K CA -0.650 55.694 56.287 0.095 0.000 0.799 9 K CB 1.506 34.056 32.500 0.083 0.000 1.154 9 K HN 0.853 nan 8.250 nan 0.000 0.425 10 c N 3.710 122.355 118.600 0.075 0.000 2.662 10 c HA 0.137 4.707 4.570 0.000 0.000 0.420 10 c C 0.190 174.314 174.090 0.057 0.000 1.314 10 c CA -0.082 56.283 56.329 0.060 0.000 1.963 10 c CB -0.562 41.975 42.510 0.044 0.000 2.686 10 c HN 0.853 nan 8.230 nan 0.000 0.609 11 E N 3.059 123.289 120.200 0.050 0.000 2.374 11 E HA 0.380 4.730 4.350 0.000 0.000 0.260 11 E C 0.903 177.524 176.600 0.035 0.000 1.101 11 E CA -0.020 56.405 56.400 0.043 0.000 0.907 11 E CB 0.735 30.457 29.700 0.037 0.000 1.014 11 E HN 0.703 nan 8.360 nan 0.000 0.427 12 V N -0.725 119.209 119.914 0.032 0.000 0.542 12 V HA -0.481 3.639 4.120 0.000 0.000 0.092 12 V C 1.874 177.986 176.094 0.030 0.000 2.107 12 V CA 2.177 64.494 62.300 0.028 0.000 3.514 12 V CB -1.998 29.838 31.823 0.023 0.000 0.805 12 V HN 1.034 nan 8.190 nan 0.000 0.840 13 C N 0.504 119.823 119.300 0.031 0.000 2.576 13 C HA 0.639 5.099 4.460 0.000 0.000 0.281 13 C C 2.135 177.150 174.990 0.041 0.000 1.292 13 C CA 1.300 60.337 59.018 0.032 0.000 1.697 13 C CB 0.059 27.815 27.740 0.026 0.000 2.109 13 C HN 2.677 nan 8.230 nan 0.000 0.497 14 G N 0.966 109.794 108.800 0.047 0.000 2.173 14 G HA2 -0.088 3.872 3.960 0.000 0.000 0.142 14 G HA3 -0.088 3.872 3.960 0.000 0.000 0.142 14 G C -0.557 174.378 174.900 0.058 0.000 1.019 14 G CA -0.151 44.985 45.100 0.060 0.000 0.699 14 G HN 0.707 nan 8.290 nan 0.000 0.495 15 N N 0.473 119.200 118.700 0.044 0.000 2.468 15 N HA 0.421 5.162 4.740 0.000 0.000 0.265 15 N C -0.316 175.217 175.510 0.038 0.000 1.199 15 N CA 0.416 53.487 53.050 0.034 0.000 0.928 15 N CB 0.866 39.367 38.487 0.022 0.000 1.059 15 N HN 0.250 nan 8.380 nan 0.000 0.467 16 I N 2.684 123.271 120.570 0.028 0.000 2.418 16 I HA 0.283 4.453 4.170 0.000 0.000 0.287 16 I C -0.042 176.056 176.117 -0.032 0.000 1.008 16 I CA -0.965 60.342 61.300 0.011 0.000 1.104 16 I CB 1.657 39.672 38.000 0.025 0.000 1.264 16 I HN 0.222 nan 8.210 nan 0.000 0.438 17 V N 2.249 122.160 119.914 -0.006 0.000 3.001 17 V HA 0.664 4.784 4.120 0.000 0.000 0.314 17 V C -0.812 175.282 176.094 -0.001 0.000 1.099 17 V CA -0.623 61.662 62.300 -0.024 0.000 0.989 17 V CB 2.086 33.909 31.823 -0.001 0.000 1.040 17 V HN 0.844 nan 8.190 nan 0.000 0.434 18 E N 1.502 121.682 120.200 -0.032 0.000 2.210 18 E HA 0.613 4.963 4.350 0.000 0.000 0.266 18 E C -1.351 175.265 176.600 0.027 0.000 0.883 18 E CA -0.858 55.539 56.400 -0.004 0.000 0.761 18 E CB 2.300 31.952 29.700 -0.081 0.000 1.156 18 E HN 0.752 nan 8.360 nan 0.000 0.412 19 V N 6.445 126.405 119.914 0.077 0.000 2.521 19 V HA 0.020 4.140 4.120 0.000 0.000 0.286 19 V C 1.134 177.244 176.094 0.027 0.000 1.034 19 V CA 0.321 62.654 62.300 0.055 0.000 1.045 19 V CB 0.819 32.700 31.823 0.096 0.000 0.974 19 V HN 0.828 nan 8.190 nan 0.000 0.480 20 L N 3.149 124.377 121.223 0.009 0.000 2.470 20 L HA 0.304 4.644 4.340 0.000 0.000 0.219 20 L C 0.689 177.562 176.870 0.005 0.000 1.071 20 L CA 0.480 55.323 54.840 0.005 0.000 0.850 20 L CB 0.176 42.234 42.059 -0.002 0.000 1.040 20 L HN 0.708 nan 8.230 nan 0.000 0.475 21 N N -0.444 118.257 118.700 0.002 0.000 2.397 21 N HA 0.404 5.144 4.740 0.000 0.000 0.291 21 N C -0.198 175.311 175.510 -0.002 0.000 1.065 21 N CA -0.230 52.820 53.050 -0.000 0.000 0.884 21 N CB 1.782 40.266 38.487 -0.005 0.000 1.551 21 N HN 0.044 nan 8.380 nan 0.000 0.487 22 G N 0.622 109.424 108.800 0.004 0.000 2.651 22 G HA2 0.578 4.538 3.960 0.000 0.000 0.260 22 G HA3 0.578 4.538 3.960 0.000 0.000 0.260 22 G C -0.009 174.886 174.900 -0.008 0.000 1.216 22 G CA 0.169 45.271 45.100 0.004 0.000 0.913 22 G HN 0.735 nan 8.290 nan 0.000 0.535 23 G N -1.577 107.216 108.800 -0.012 0.000 2.441 23 G HA2 0.418 4.378 3.960 0.000 0.000 0.294 23 G HA3 0.418 4.378 3.960 0.000 0.000 0.294 23 G C 0.496 175.384 174.900 -0.020 0.000 1.393 23 G CA -0.074 45.014 45.100 -0.019 0.000 0.796 23 G HN 1.087 nan 8.290 nan 0.000 0.494 24 I N -1.380 119.178 120.570 -0.020 0.000 3.228 24 I HA 0.381 4.551 4.170 0.000 0.000 0.279 24 I C 1.223 177.324 176.117 -0.027 0.000 1.221 24 I CA 0.327 61.616 61.300 -0.017 0.000 1.458 24 I CB -0.116 37.877 38.000 -0.011 0.000 1.105 24 I HN 0.522 nan 8.210 nan 0.000 0.445 25 G N 2.220 110.997 108.800 -0.039 0.000 2.491 25 G HA2 0.156 4.116 3.960 0.000 0.000 0.238 25 G HA3 0.156 4.116 3.960 0.000 0.000 0.238 25 G C -0.594 174.262 174.900 -0.073 0.000 1.277 25 G CA -0.284 44.787 45.100 -0.049 0.000 0.851 25 G HN 0.469 nan 8.290 nan 0.000 0.573 26 E N 0.734 120.895 120.200 -0.066 0.000 2.200 26 E HA 0.223 4.573 4.350 0.000 0.000 0.283 26 E C -0.044 176.489 176.600 -0.112 0.000 1.015 26 E CA -0.327 56.023 56.400 -0.083 0.000 0.819 26 E CB 1.616 31.292 29.700 -0.040 0.000 1.081 26 E HN 0.292 nan 8.360 nan 0.000 0.397 27 L N 3.296 124.403 121.223 -0.193 0.000 2.367 27 L HA 0.223 4.563 4.340 0.000 0.000 0.275 27 L C -0.298 176.514 176.870 -0.097 0.000 1.129 27 L CA -0.386 54.343 54.840 -0.185 0.000 0.839 27 L CB 0.432 42.291 42.059 -0.333 0.000 1.133 27 L HN 0.263 nan 8.230 nan 0.000 0.453 28 V N 2.558 122.436 119.914 -0.060 0.000 2.680 28 V HA 0.535 4.655 4.120 0.000 0.000 0.309 28 V C -0.586 175.498 176.094 -0.016 0.000 1.052 28 V CA -0.575 61.710 62.300 -0.026 0.000 0.908 28 V CB 2.179 33.990 31.823 -0.021 0.000 1.001 28 V HN 0.926 nan 8.190 nan 0.000 0.431 29 c N 4.070 122.670 118.600 -0.000 0.000 2.947 29 c HA 0.521 5.091 4.570 0.000 0.000 0.401 29 c C 0.312 174.409 174.090 0.012 0.000 1.019 29 c CA -0.477 55.855 56.329 0.005 0.000 1.230 29 c CB -0.292 42.224 42.510 0.011 0.000 1.644 29 c HN 1.252 nan 8.230 nan 0.000 0.523 30 C N 5.285 124.591 119.300 0.009 0.000 4.545 30 C HA -0.105 4.355 4.460 0.000 0.000 0.300 30 C C 0.912 175.909 174.990 0.011 0.000 1.337 30 C CA 1.343 60.368 59.018 0.011 0.000 2.032 30 C CB -2.982 24.768 27.740 0.017 0.000 1.236 30 C HN 1.400 nan 8.230 nan 0.000 0.774 31 N N -0.787 117.917 118.700 0.007 0.000 2.753 31 N HA -0.200 4.540 4.740 0.000 0.000 0.251 31 N C -0.176 175.340 175.510 0.009 0.000 1.097 31 N CA 2.184 55.238 53.050 0.007 0.000 0.786 31 N CB -0.280 38.211 38.487 0.007 0.000 1.137 31 N HN 0.919 nan 8.380 nan 0.000 0.566 32 Q N -0.927 118.880 119.800 0.013 0.000 2.462 32 Q HA 0.320 4.660 4.340 0.000 0.000 0.285 32 Q C -1.381 174.632 176.000 0.020 0.000 1.035 32 Q CA -0.941 54.872 55.803 0.017 0.000 0.799 32 Q CB 1.283 30.035 28.738 0.023 0.000 1.452 32 Q HN 0.068 nan 8.270 nan 0.000 0.404 33 D N 1.494 121.909 120.400 0.025 0.000 2.414 33 D HA 0.126 4.766 4.640 0.000 0.000 0.242 33 D C -0.068 176.268 176.300 0.060 0.000 1.129 33 D CA 0.568 54.587 54.000 0.032 0.000 0.885 33 D CB 0.619 41.443 40.800 0.040 0.000 1.198 33 D HN 0.297 nan 8.370 nan 0.000 0.437 34 M N 1.243 120.885 119.600 0.070 0.000 2.248 34 M HA 0.016 4.496 4.480 0.000 0.000 0.337 34 M C 0.757 177.199 176.300 0.237 0.000 1.121 34 M CA 0.283 55.665 55.300 0.136 0.000 1.155 34 M CB 0.622 33.300 32.600 0.130 0.000 1.514 34 M HN 0.059 nan 8.290 nan 0.000 0.452 35 K N 3.060 123.571 120.400 0.186 0.000 2.276 35 K HA 0.251 4.571 4.320 0.000 0.000 0.285 35 K C -1.027 175.594 176.600 0.035 0.000 1.062 35 K CA -0.676 55.685 56.287 0.123 0.000 0.918 35 K CB 0.697 33.237 32.500 0.067 0.000 1.055 35 K HN 0.502 nan 8.250 nan 0.000 0.477 36 L N 5.606 126.768 121.223 -0.101 0.000 2.477 36 L HA 0.118 4.458 4.340 0.000 0.000 0.272 36 L C -0.489 176.245 176.870 -0.226 0.000 1.157 36 L CA 0.526 55.076 54.840 -0.484 0.000 0.889 36 L CB 0.490 42.315 42.059 -0.390 0.000 1.158 36 L HN 0.660 nan 8.230 nan 0.000 0.473 37 M N 4.893 124.380 119.600 -0.190 0.000 2.923 37 M HA 0.182 4.662 4.480 0.000 0.000 0.311 37 M C 0.325 176.661 176.300 0.059 0.000 1.376 37 M CA 0.223 55.526 55.300 0.004 0.000 1.468 37 M CB -0.481 32.191 32.600 0.120 0.000 1.151 37 M HN 0.719 nan 8.290 nan 0.000 0.517 38 S N 2.057 117.726 115.700 -0.052 0.000 2.549 38 S HA 0.170 4.640 4.470 0.000 0.000 0.279 38 S C 0.108 174.604 174.600 -0.174 0.000 1.321 38 S CA -0.334 57.807 58.200 -0.097 0.000 1.054 38 S CB 0.584 63.712 63.200 -0.120 0.000 0.899 38 S HN 0.573 nan 8.310 nan 0.000 0.497 39 E N 3.547 123.591 120.200 -0.260 0.000 2.392 39 E HA 0.184 4.534 4.350 0.000 0.000 0.264 39 E C 0.468 176.802 176.600 -0.444 0.000 1.024 39 E CA 0.034 56.189 56.400 -0.409 0.000 0.903 39 E CB 0.146 29.588 29.700 -0.429 0.000 0.963 39 E HN 0.642 nan 8.360 nan 0.000 0.432 40 N N 1.107 119.351 118.700 -0.760 0.000 2.725 40 N HA -0.190 4.550 4.740 0.000 0.000 0.249 40 N C 0.281 175.406 175.510 -0.642 0.000 1.103 40 N CA 1.462 53.981 53.050 -0.885 0.000 0.707 40 N CB -1.945 36.353 38.487 -0.314 0.000 1.043 40 N HN 0.693 nan 8.380 nan 0.000 0.553 41 T N -4.965 109.229 114.554 -0.600 0.000 2.990 41 T HA 0.263 4.613 4.350 0.000 0.000 0.250 41 T C 0.767 175.299 174.700 -0.280 0.000 1.041 41 T CA -0.002 61.897 62.100 -0.335 0.000 1.010 41 T CB 0.581 69.311 68.868 -0.230 0.000 1.003 41 T HN 0.004 nan 8.240 nan 0.000 0.499 42 V N 3.144 122.822 119.914 -0.393 0.000 2.686 42 V HA 0.217 4.337 4.120 0.000 0.000 0.295 42 V C 0.466 176.571 176.094 0.018 0.000 1.055 42 V CA -0.744 61.468 62.300 -0.147 0.000 1.050 42 V CB 1.223 33.004 31.823 -0.070 0.000 0.984 42 V HN 0.420 nan 8.190 nan 0.000 0.482 43 D N 3.910 124.341 120.400 0.053 0.000 2.498 43 D HA 0.418 5.059 4.640 0.000 0.000 0.229 43 D C -0.093 176.268 176.300 0.103 0.000 1.188 43 D CA 0.268 54.316 54.000 0.082 0.000 1.028 43 D CB 0.438 41.264 40.800 0.044 0.000 1.087 43 D HN 0.697 nan 8.370 nan 0.000 0.510 44 A N 1.610 124.527 122.820 0.161 0.000 2.566 44 A HA 0.707 5.027 4.320 0.000 0.000 0.292 44 A C -0.589 176.976 177.584 -0.032 0.000 1.112 44 A CA -0.553 51.461 52.037 -0.038 0.000 0.707 44 A CB 1.197 19.993 19.000 -0.339 0.000 1.302 44 A HN 0.411 nan 8.150 nan 0.000 0.409 45 A N 0.672 123.449 122.820 -0.072 0.000 2.522 45 A HA 0.323 4.643 4.320 0.000 0.000 0.256 45 A C 0.860 178.379 177.584 -0.108 0.000 1.086 45 A CA 0.360 52.369 52.037 -0.047 0.000 0.763 45 A CB -0.248 18.715 19.000 -0.061 0.000 1.024 45 A HN 0.777 nan 8.150 nan 0.000 0.502 46 K N 2.769 123.099 120.400 -0.118 0.000 2.148 46 K HA -0.101 4.219 4.320 0.000 0.000 0.204 46 K C 2.188 178.685 176.600 -0.173 0.000 1.050 46 K CA 1.216 57.392 56.287 -0.185 0.000 0.942 46 K CB -0.118 32.381 32.500 -0.001 0.000 0.724 46 K HN 0.800 nan 8.250 nan 0.000 0.446 47 A N 2.013 124.761 122.820 -0.120 0.000 1.948 47 A HA -0.205 4.115 4.320 0.000 0.000 0.220 47 A C 1.772 179.256 177.584 -0.166 0.000 1.177 47 A CA 1.604 53.573 52.037 -0.112 0.000 0.636 47 A CB -0.179 18.770 19.000 -0.086 0.000 0.815 47 A HN 0.207 nan 8.150 nan 0.000 0.449 48 K N -2.351 117.898 120.400 -0.252 0.000 2.354 48 K HA 0.125 4.446 4.320 0.000 0.000 0.194 48 K C 1.129 177.407 176.600 -0.537 0.000 1.038 48 K CA 0.642 56.717 56.287 -0.353 0.000 1.052 48 K CB 0.153 32.396 32.500 -0.429 0.000 0.861 48 K HN 0.689 nan 8.250 nan 0.000 0.535 49 H N -0.808 117.984 119.070 -0.464 0.000 2.788 49 H HA 0.129 4.685 4.556 0.000 0.000 0.262 49 H C 0.063 175.040 175.328 -0.585 0.000 0.968 49 H CA -0.194 55.380 56.048 -0.790 0.000 1.218 49 H CB 0.769 29.434 29.762 -1.827 0.000 1.443 49 H HN -0.207 nan 8.280 nan 0.000 0.478 50 V N 4.202 123.950 119.914 -0.276 0.000 2.479 50 V HA 0.101 4.221 4.120 0.000 0.000 0.281 50 V C -2.067 174.024 176.094 -0.006 0.000 1.031 50 V CA -1.620 60.674 62.300 -0.011 0.000 1.038 50 V CB 0.867 32.717 31.823 0.044 0.000 0.981 50 V HN 0.098 nan 8.190 nan 0.000 0.478 51 P HA 0.134 nan 4.420 nan 0.000 0.268 51 P C -0.693 176.627 177.300 0.034 0.000 1.205 51 P CA 0.028 63.153 63.100 0.041 0.000 0.771 51 P CB 0.570 32.314 31.700 0.073 0.000 0.858 52 V N 5.216 125.149 119.914 0.032 0.000 2.384 52 V HA 0.340 4.460 4.120 0.000 0.000 0.287 52 V C 0.315 176.445 176.094 0.059 0.000 1.020 52 V CA -0.419 61.902 62.300 0.034 0.000 0.850 52 V CB 1.108 32.944 31.823 0.021 0.000 0.987 52 V HN 0.386 nan 8.190 nan 0.000 0.436 53 I N 4.493 125.101 120.570 0.063 0.000 2.336 53 I HA 0.463 4.633 4.170 0.000 0.000 0.292 53 I C 0.104 176.300 176.117 0.132 0.000 0.991 53 I CA -0.189 61.171 61.300 0.100 0.000 1.227 53 I CB 1.420 39.452 38.000 0.053 0.000 1.366 53 I HN 0.654 nan 8.210 nan 0.000 0.466 54 E N 6.443 126.745 120.200 0.170 0.000 2.191 54 E HA 0.271 4.621 4.350 0.000 0.000 0.263 54 E C -0.927 175.771 176.600 0.164 0.000 0.881 54 E CA -1.002 55.479 56.400 0.136 0.000 0.757 54 E CB 1.549 31.298 29.700 0.082 0.000 1.147 54 E HN 0.309 nan 8.360 nan 0.000 0.414 55 K N 5.193 125.659 120.400 0.111 0.000 2.322 55 K HA 0.266 4.586 4.320 0.000 0.000 0.283 55 K C -0.328 176.216 176.600 -0.093 0.000 1.042 55 K CA -0.107 56.141 56.287 -0.065 0.000 0.958 55 K CB 0.276 32.734 32.500 -0.070 0.000 0.984 55 K HN 0.551 nan 8.250 nan 0.000 0.473 56 I N -1.404 119.068 120.570 -0.164 0.000 3.294 56 I HA 0.498 4.668 4.170 0.000 0.000 0.311 56 I C -0.802 175.242 176.117 -0.121 0.000 1.111 56 I CA -1.164 60.078 61.300 -0.096 0.000 0.976 56 I CB 1.674 39.646 38.000 -0.047 0.000 1.260 56 I HN 0.313 nan 8.210 nan 0.000 0.474 57 D N 2.112 122.469 120.400 -0.072 0.000 2.346 57 D HA 0.291 4.931 4.640 0.000 0.000 0.260 57 D C 0.994 177.259 176.300 -0.058 0.000 1.252 57 D CA 1.373 55.336 54.000 -0.062 0.000 0.895 57 D CB 1.036 41.815 40.800 -0.035 0.000 1.097 57 D HN 1.043 nan 8.370 nan 0.000 0.489 58 G N 1.723 110.479 108.800 -0.073 0.000 2.175 58 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 58 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 58 G C 0.636 175.504 174.900 -0.052 0.000 0.982 58 G CA 0.197 45.270 45.100 -0.045 0.000 0.641 58 G HN 0.970 nan 8.290 nan 0.000 0.527 59 G N -1.465 107.248 108.800 -0.145 0.000 2.539 59 G HA2 0.589 4.549 3.960 0.000 0.000 0.138 59 G HA3 0.589 4.549 3.960 0.000 0.000 0.138 59 G C -1.497 173.146 174.900 -0.428 0.000 1.148 59 G CA 0.020 45.026 45.100 -0.157 0.000 1.057 59 G HN 0.793 nan 8.290 nan 0.000 0.511 60 Y N 0.074 120.444 120.300 0.118 0.000 2.534 60 Y HA 0.707 5.257 4.550 0.000 0.000 0.345 60 Y C -0.027 175.957 175.900 0.140 0.000 1.031 60 Y CA -0.790 57.382 58.100 0.121 0.000 1.022 60 Y CB 2.715 41.255 38.460 0.133 0.000 1.292 60 Y HN 0.503 nan 8.280 nan 0.000 0.459 61 K N 2.106 122.656 120.400 0.250 0.000 2.323 61 K HA 0.755 5.075 4.320 0.000 0.000 0.259 61 K C -1.922 174.784 176.600 0.177 0.000 0.947 61 K CA -0.577 55.799 56.287 0.149 0.000 0.819 61 K CB 1.258 33.802 32.500 0.073 0.000 1.109 61 K HN 0.532 nan 8.250 nan 0.000 0.429 62 V N 4.799 124.816 119.914 0.172 0.000 2.417 62 V HA 0.386 4.506 4.120 0.000 0.000 0.291 62 V C -0.537 175.616 176.094 0.099 0.000 1.024 62 V CA -0.784 61.618 62.300 0.170 0.000 0.861 62 V CB 1.462 33.453 31.823 0.280 0.000 0.985 62 V HN 0.749 nan 8.190 nan 0.000 0.436 63 K N 3.278 123.719 120.400 0.068 0.000 2.259 63 K HA 0.761 5.081 4.320 0.000 0.000 0.252 63 K C -1.414 175.195 176.600 0.014 0.000 0.936 63 K CA -0.799 55.508 56.287 0.033 0.000 0.810 63 K CB 2.716 35.228 32.500 0.019 0.000 1.143 63 K HN 0.406 nan 8.250 nan 0.000 0.427 64 V N 2.490 122.397 119.914 -0.010 0.000 2.325 64 V HA 0.413 4.533 4.120 0.000 0.000 0.280 64 V C 0.262 176.316 176.094 -0.067 0.000 1.016 64 V CA -0.412 61.855 62.300 -0.056 0.000 0.818 64 V CB 0.900 32.667 31.823 -0.093 0.000 1.019 64 V HN 1.069 nan 8.190 nan 0.000 0.434 65 G N 2.728 111.476 108.800 -0.086 0.000 3.340 65 G HA2 0.562 4.522 3.960 0.000 0.000 0.176 65 G HA3 0.562 4.522 3.960 0.000 0.000 0.176 65 G C 1.090 175.955 174.900 -0.058 0.000 1.103 65 G CA 0.397 45.448 45.100 -0.083 0.000 0.779 65 G HN 0.629 nan 8.290 nan 0.000 0.673 66 A N -1.104 121.680 122.820 -0.061 0.000 1.940 66 A HA 0.310 4.630 4.320 0.000 0.000 0.219 66 A C 0.831 178.385 177.584 -0.049 0.000 1.176 66 A CA 1.435 53.447 52.037 -0.042 0.000 0.631 66 A CB -0.510 18.466 19.000 -0.040 0.000 0.814 66 A HN 0.626 nan 8.150 nan 0.000 0.446 67 V N -0.155 119.716 119.914 -0.072 0.000 2.448 67 V HA 0.573 4.693 4.120 0.000 0.000 0.295 67 V C 0.504 176.547 176.094 -0.085 0.000 1.025 67 V CA -0.868 61.387 62.300 -0.075 0.000 0.859 67 V CB 0.995 32.764 31.823 -0.089 0.000 0.988 67 V HN 0.519 nan 8.190 nan 0.000 0.431 68 A N 4.077 126.857 122.820 -0.066 0.000 2.573 68 A HA 0.069 4.389 4.320 0.000 0.000 0.250 68 A C 0.340 177.875 177.584 -0.082 0.000 1.049 68 A CA 0.344 52.347 52.037 -0.056 0.000 0.767 68 A CB -0.431 18.543 19.000 -0.043 0.000 0.965 68 A HN 0.938 nan 8.150 nan 0.000 0.514 69 H N 3.411 122.372 119.070 -0.182 0.000 2.562 69 H HA 0.308 4.864 4.556 0.000 0.000 0.352 69 H C -2.400 172.803 175.328 -0.207 0.000 1.125 69 H CA -1.572 54.323 56.048 -0.255 0.000 1.379 69 H CB 0.823 30.390 29.762 -0.325 0.000 1.464 69 H HN 0.362 nan 8.280 nan 0.000 0.563 70 P HA 0.023 nan 4.420 nan 0.000 0.269 70 P C -0.159 177.121 177.300 -0.033 0.000 1.209 70 P CA 0.086 63.005 63.100 -0.301 0.000 0.776 70 P CB 0.508 31.919 31.700 -0.481 0.000 0.876 71 M N 1.643 121.251 119.600 0.014 0.000 2.952 71 M HA 0.237 4.717 4.480 0.000 0.000 0.259 71 M C -0.278 176.049 176.300 0.044 0.000 1.306 71 M CA 0.022 55.380 55.300 0.097 0.000 0.626 71 M CB 0.085 32.730 32.600 0.074 0.000 1.423 71 M HN 0.343 nan 8.290 nan 0.000 0.459 72 E N 0.107 120.351 120.200 0.073 0.000 2.227 72 E HA 0.269 4.619 4.350 0.000 0.000 0.268 72 E C 0.439 177.067 176.600 0.047 0.000 0.990 72 E CA -0.564 55.865 56.400 0.049 0.000 0.856 72 E CB 1.743 31.490 29.700 0.078 0.000 1.159 72 E HN 0.349 nan 8.360 nan 0.000 0.401 73 E N 1.002 121.197 120.200 -0.010 0.000 2.114 73 E HA -0.269 4.082 4.350 0.000 0.000 0.199 73 E C 1.202 177.864 176.600 0.104 0.000 1.008 73 E CA 1.693 58.070 56.400 -0.038 0.000 0.810 73 E CB -0.020 29.671 29.700 -0.015 0.000 0.739 73 E HN 0.256 nan 8.360 nan 0.000 0.456 74 K N -0.528 119.973 120.400 0.168 0.000 2.358 74 K HA 0.120 4.440 4.320 0.000 0.000 0.197 74 K C 0.183 176.973 176.600 0.318 0.000 1.025 74 K CA 0.373 56.788 56.287 0.214 0.000 1.104 74 K CB 0.177 32.753 32.500 0.126 0.000 0.855 74 K HN 0.121 nan 8.250 nan 0.000 0.531 75 H N -0.058 119.168 119.070 0.260 0.000 3.275 75 H HA 0.249 4.805 4.556 0.000 0.000 0.326 75 H C -1.819 173.741 175.328 0.386 0.000 1.096 75 H CA -1.044 55.147 56.048 0.238 0.000 1.579 75 H CB 0.664 30.507 29.762 0.135 0.000 1.834 75 H HN 0.118 nan 8.280 nan 0.000 0.510 76 Y N 2.721 123.126 120.300 0.176 0.000 2.705 76 Y HA 0.462 5.012 4.550 0.000 0.000 0.332 76 Y C -1.887 174.003 175.900 -0.017 0.000 1.221 76 Y CA -1.703 56.440 58.100 0.071 0.000 1.059 76 Y CB 0.692 39.185 38.460 0.056 0.000 1.298 76 Y HN 0.174 nan 8.280 nan 0.000 0.459 77 I N 3.089 123.604 120.570 -0.092 0.000 2.337 77 I HA 0.205 4.375 4.170 0.000 0.000 0.291 77 I C 0.812 176.839 176.117 -0.151 0.000 1.046 77 I CA -0.021 61.114 61.300 -0.274 0.000 1.324 77 I CB 1.137 39.008 38.000 -0.214 0.000 1.409 77 I HN 0.872 nan 8.210 nan 0.000 0.494 78 Q N 4.990 124.557 119.800 -0.389 0.000 2.230 78 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 78 Q C -0.650 175.506 176.000 0.260 0.000 0.963 78 Q CA 1.276 56.994 55.803 -0.143 0.000 0.866 78 Q CB 0.303 28.793 28.738 -0.413 0.000 0.931 78 Q HN 0.788 nan 8.270 nan 0.000 0.452 79 W N -1.572 119.821 121.300 0.156 0.000 3.161 79 W HA 0.604 5.264 4.660 0.000 0.000 0.314 79 W C -1.975 174.590 176.519 0.077 0.000 1.245 79 W CA -0.947 56.440 57.345 0.071 0.000 1.191 79 W CB 0.314 29.719 29.460 -0.093 0.000 1.392 79 W HN -0.302 nan 8.180 nan 0.000 0.568 80 I N 1.973 122.761 120.570 0.364 0.000 2.545 80 I HA 0.407 4.577 4.170 0.000 0.000 0.292 80 I C -0.415 175.937 176.117 0.391 0.000 1.040 80 I CA -1.066 60.441 61.300 0.345 0.000 1.068 80 I CB 2.186 40.373 38.000 0.311 0.000 1.251 80 I HN 0.509 nan 8.210 nan 0.000 0.424 81 E N 4.977 125.334 120.200 0.261 0.000 2.312 81 E HA 0.616 4.966 4.350 0.000 0.000 0.267 81 E C -1.579 174.862 176.600 -0.265 0.000 0.894 81 E CA -1.012 55.397 56.400 0.015 0.000 0.773 81 E CB 3.418 33.152 29.700 0.057 0.000 1.241 81 E HN 0.200 nan 8.360 nan 0.000 0.432 82 L N 2.640 123.472 121.223 -0.652 0.000 2.376 82 L HA 0.435 4.775 4.340 0.000 0.000 0.275 82 L C -1.715 174.898 176.870 -0.429 0.000 0.987 82 L CA -0.356 54.087 54.840 -0.663 0.000 0.828 82 L CB 1.128 42.498 42.059 -1.150 0.000 1.249 82 L HN 0.442 nan 8.230 nan 0.000 0.409 83 L N 5.024 126.073 121.223 -0.290 0.000 2.329 83 L HA 0.989 5.329 4.340 0.000 0.000 0.279 83 L C -0.370 176.365 176.870 -0.225 0.000 1.014 83 L CA -0.778 53.935 54.840 -0.212 0.000 0.814 83 L CB 1.747 43.730 42.059 -0.127 0.000 1.257 83 L HN 0.778 nan 8.230 nan 0.000 0.424 84 A N 1.828 124.527 122.820 -0.202 0.000 2.534 84 A HA 0.374 4.694 4.320 0.000 0.000 0.300 84 A C -1.237 176.271 177.584 -0.126 0.000 1.054 84 A CA -0.769 51.165 52.037 -0.172 0.000 0.858 84 A CB 0.706 19.580 19.000 -0.210 0.000 1.333 84 A HN 0.813 nan 8.150 nan 0.000 0.391 85 D N 2.416 122.766 120.400 -0.083 0.000 3.441 85 D HA -0.171 4.469 4.640 0.000 0.000 0.205 85 D C 0.226 176.499 176.300 -0.045 0.000 1.131 85 D CA 2.338 56.306 54.000 -0.053 0.000 1.030 85 D CB -0.232 40.543 40.800 -0.041 0.000 0.783 85 D HN 0.889 nan 8.370 nan 0.000 0.389 86 D N -0.050 120.330 120.400 -0.033 0.000 2.955 86 D HA -0.229 4.411 4.640 0.000 0.000 0.226 86 D C -0.343 175.954 176.300 -0.006 0.000 1.178 86 D CA 1.445 55.436 54.000 -0.014 0.000 0.808 86 D CB -0.165 40.634 40.800 -0.002 0.000 1.099 86 D HN 0.546 nan 8.370 nan 0.000 0.421 87 K N -0.520 119.858 120.400 -0.038 0.000 2.375 87 K HA 0.691 5.011 4.320 0.000 0.000 0.249 87 K C -1.024 175.554 176.600 -0.037 0.000 0.942 87 K CA -0.786 55.489 56.287 -0.020 0.000 0.806 87 K CB 2.624 35.037 32.500 -0.146 0.000 1.227 87 K HN 0.067 nan 8.250 nan 0.000 0.430 88 C N 3.685 123.033 119.300 0.081 0.000 2.547 88 C HA 0.448 4.908 4.460 0.000 0.000 0.327 88 C C -1.489 173.629 174.990 0.214 0.000 1.076 88 C CA -0.628 58.421 59.018 0.050 0.000 1.390 88 C CB -0.607 27.144 27.740 0.019 0.000 1.918 88 C HN 0.695 nan 8.230 nan 0.000 0.438 89 Y N 3.595 123.792 120.300 -0.172 0.000 2.341 89 Y HA 0.523 5.073 4.550 0.000 0.000 0.340 89 Y C 0.929 176.752 175.900 -0.128 0.000 0.997 89 Y CA -0.379 57.647 58.100 -0.123 0.000 1.149 89 Y CB 1.684 40.057 38.460 -0.144 0.000 1.171 89 Y HN 0.576 nan 8.280 nan 0.000 0.494 90 T N 3.939 118.534 114.554 0.069 0.000 2.807 90 T HA 0.365 4.715 4.350 0.000 0.000 0.279 90 T C -0.732 173.934 174.700 -0.056 0.000 0.993 90 T CA -0.845 61.208 62.100 -0.078 0.000 0.970 90 T CB 1.447 70.078 68.868 -0.395 0.000 0.950 90 T HN 0.395 nan 8.240 nan 0.000 0.441 91 Q N 2.798 122.621 119.800 0.038 0.000 2.357 91 Q HA 0.534 4.875 4.340 0.000 0.000 0.266 91 Q C -1.622 174.361 176.000 -0.028 0.000 1.021 91 Q CA -0.532 55.299 55.803 0.047 0.000 0.784 91 Q CB 0.292 29.099 28.738 0.115 0.000 1.243 91 Q HN 0.508 nan 8.270 nan 0.000 0.465 92 F N 3.450 123.534 119.950 0.222 0.000 2.389 92 F HA 0.487 5.014 4.527 0.000 0.000 0.337 92 F C 0.039 175.976 175.800 0.229 0.000 1.112 92 F CA -0.228 57.935 58.000 0.272 0.000 1.192 92 F CB 0.668 39.788 39.000 0.200 0.000 1.185 92 F HN 0.428 nan 8.300 nan 0.000 0.552 93 L N 2.126 123.622 121.223 0.455 0.000 2.327 93 L HA 0.657 4.997 4.340 0.000 0.000 0.258 93 L C -0.884 176.196 176.870 0.350 0.000 1.024 93 L CA -1.172 53.860 54.840 0.319 0.000 0.825 93 L CB 2.643 44.856 42.059 0.257 0.000 1.386 93 L HN 0.618 nan 8.230 nan 0.000 0.417 94 K N -0.260 120.259 120.400 0.198 0.000 2.509 94 K HA 0.674 4.994 4.320 0.000 0.000 0.266 94 K C -2.996 173.524 176.600 -0.134 0.000 0.987 94 K CA -2.009 54.289 56.287 0.019 0.000 0.868 94 K CB 1.739 34.238 32.500 -0.002 0.000 1.421 94 K HN 0.044 nan 8.250 nan 0.000 0.444 95 P HA 0.002 nan 4.420 nan 0.000 0.265 95 P C 0.460 177.690 177.300 -0.117 0.000 1.187 95 P CA 1.608 64.531 63.100 -0.295 0.000 0.766 95 P CB 0.548 32.021 31.700 -0.379 0.000 0.820 96 G N 1.051 109.818 108.800 -0.055 0.000 2.194 96 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 96 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 96 G C 0.114 175.010 174.900 -0.007 0.000 0.987 96 G CA -0.297 44.785 45.100 -0.028 0.000 0.635 96 G HN 0.563 nan 8.290 nan 0.000 0.520 97 Q N 0.059 119.864 119.800 0.008 0.000 2.195 97 Q HA 0.738 5.078 4.340 0.000 0.000 0.250 97 Q C 0.353 176.371 176.000 0.030 0.000 0.988 97 Q CA -0.239 55.579 55.803 0.024 0.000 0.911 97 Q CB 1.643 30.408 28.738 0.045 0.000 1.258 97 Q HN 0.679 nan 8.270 nan 0.000 0.475 98 A N 1.919 124.755 122.820 0.026 0.000 2.340 98 A HA 0.363 4.683 4.320 0.000 0.000 0.268 98 A C -2.094 175.510 177.584 0.033 0.000 1.100 98 A CA -1.357 50.692 52.037 0.021 0.000 0.803 98 A CB -0.054 18.951 19.000 0.009 0.000 1.043 98 A HN 0.462 nan 8.150 nan 0.000 0.488 99 P HA 0.164 nan 4.420 nan 0.000 0.226 99 P C -0.621 176.690 177.300 0.019 0.000 1.783 99 P CA 0.451 63.567 63.100 0.025 0.000 0.980 99 P CB -0.124 31.586 31.700 0.017 0.000 1.967 100 E N 0.936 121.149 120.200 0.023 0.000 2.390 100 E HA 0.691 5.041 4.350 0.000 0.000 0.277 100 E C -1.951 174.640 176.600 -0.014 0.000 0.939 100 E CA -1.076 55.331 56.400 0.012 0.000 0.769 100 E CB 2.334 32.035 29.700 0.001 0.000 1.251 100 E HN 0.141 nan 8.360 nan 0.000 0.450 101 A N 1.978 124.764 122.820 -0.055 0.000 2.566 101 A HA 0.576 4.896 4.320 0.000 0.000 0.297 101 A C -1.711 175.643 177.584 -0.384 0.000 1.059 101 A CA -0.549 51.340 52.037 -0.246 0.000 0.691 101 A CB 1.753 20.587 19.000 -0.276 0.000 1.282 101 A HN 0.275 nan 8.150 nan 0.000 0.401 102 V N 1.736 121.345 119.914 -0.509 0.000 2.495 102 V HA 0.683 4.803 4.120 0.000 0.000 0.298 102 V C -1.305 174.475 176.094 -0.523 0.000 1.031 102 V CA -0.251 61.842 62.300 -0.345 0.000 0.871 102 V CB 1.185 32.925 31.823 -0.138 0.000 0.988 102 V HN 0.680 nan 8.190 nan 0.000 0.432 103 F N 4.563 124.602 119.950 0.149 0.000 2.507 103 F HA 0.572 5.099 4.527 0.000 0.000 0.328 103 F C -0.124 175.782 175.800 0.178 0.000 1.136 103 F CA -0.691 57.429 58.000 0.200 0.000 0.930 103 F CB 1.594 40.724 39.000 0.218 0.000 1.166 103 F HN 0.162 nan 8.300 nan 0.000 0.436 104 L N 5.723 127.149 121.223 0.338 0.000 2.259 104 L HA 0.615 4.955 4.340 0.000 0.000 0.288 104 L C -0.422 176.595 176.870 0.246 0.000 1.051 104 L CA -0.234 54.737 54.840 0.219 0.000 0.824 104 L CB 0.981 43.131 42.059 0.151 0.000 1.206 104 L HN 0.654 nan 8.230 nan 0.000 0.429 105 I N 1.780 122.453 120.570 0.171 0.000 2.918 105 I HA 0.295 4.465 4.170 0.000 0.000 0.301 105 I C -0.913 175.254 176.117 0.083 0.000 1.312 105 I CA -0.514 60.848 61.300 0.103 0.000 1.007 105 I CB 2.916 40.901 38.000 -0.024 0.000 1.281 105 I HN 0.426 nan 8.210 nan 0.000 0.440 106 E N 6.256 126.489 120.200 0.054 0.000 2.206 106 E HA 0.545 4.895 4.350 0.000 0.000 0.244 106 E C -0.987 175.643 176.600 0.051 0.000 1.055 106 E CA -0.273 56.154 56.400 0.046 0.000 0.970 106 E CB 1.214 30.933 29.700 0.033 0.000 1.256 106 E HN 0.559 nan 8.360 nan 0.000 0.456 107 A N 0.567 123.451 122.820 0.107 0.000 2.437 107 A HA 0.645 4.965 4.320 0.000 0.000 0.293 107 A C 0.570 178.261 177.584 0.179 0.000 1.038 107 A CA -0.239 51.852 52.037 0.091 0.000 0.708 107 A CB 1.531 20.542 19.000 0.018 0.000 1.251 107 A HN 0.347 nan 8.150 nan 0.000 0.409 108 A N 1.450 124.334 122.820 0.107 0.000 1.975 108 A HA 0.292 4.612 4.320 0.000 0.000 0.215 108 A C 1.076 178.715 177.584 0.092 0.000 1.170 108 A CA 1.423 53.537 52.037 0.128 0.000 0.656 108 A CB -0.097 18.943 19.000 0.066 0.000 0.821 108 A HN 0.576 nan 8.150 nan 0.000 0.449 109 K N 0.263 120.670 120.400 0.011 0.000 2.394 109 K HA 0.506 4.826 4.320 0.000 0.000 0.260 109 K C -0.793 175.726 176.600 -0.134 0.000 0.967 109 K CA -0.335 55.921 56.287 -0.052 0.000 0.855 109 K CB 1.320 33.797 32.500 -0.038 0.000 1.101 109 K HN 0.335 nan 8.250 nan 0.000 0.433 110 V N 0.625 120.397 119.914 -0.236 0.000 3.102 110 V HA 0.787 4.907 4.120 0.000 0.000 0.312 110 V C -1.141 174.806 176.094 -0.245 0.000 1.135 110 V CA -0.911 61.201 62.300 -0.312 0.000 1.022 110 V CB 2.219 33.688 31.823 -0.589 0.000 1.056 110 V HN 0.262 nan 8.190 nan 0.000 0.436 111 V N 1.690 121.474 119.914 -0.218 0.000 2.531 111 V HA 0.859 4.980 4.120 0.000 0.000 0.301 111 V C 0.349 176.353 176.094 -0.149 0.000 1.034 111 V CA 0.074 62.284 62.300 -0.150 0.000 0.865 111 V CB 1.458 33.215 31.823 -0.110 0.000 0.995 111 V HN 1.459 nan 8.190 nan 0.000 0.424 112 A N 6.151 128.913 122.820 -0.098 0.000 2.305 112 A HA 0.922 5.242 4.320 0.000 0.000 0.322 112 A C -0.158 177.438 177.584 0.020 0.000 1.187 112 A CA -0.641 51.368 52.037 -0.048 0.000 0.825 112 A CB 0.940 19.940 19.000 0.000 0.000 1.164 112 A HN 0.830 nan 8.150 nan 0.000 0.498 113 R N 0.676 121.222 120.500 0.077 0.000 2.837 113 R HA 0.649 4.989 4.340 0.000 0.000 0.271 113 R C -1.355 175.097 176.300 0.252 0.000 0.993 113 R CA -0.726 55.473 56.100 0.165 0.000 0.931 113 R CB 2.246 32.680 30.300 0.222 0.000 1.206 113 R HN 0.915 nan 8.270 nan 0.000 0.474 114 E N 0.446 120.830 120.200 0.307 0.000 2.372 114 E HA 0.272 4.622 4.350 0.000 0.000 0.279 114 E C -1.894 174.839 176.600 0.222 0.000 0.946 114 E CA -0.903 55.620 56.400 0.206 0.000 0.769 114 E CB 1.374 31.128 29.700 0.090 0.000 1.230 114 E HN 0.547 nan 8.360 nan 0.000 0.442 115 Y N 1.649 121.768 120.300 -0.302 0.000 2.331 115 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 115 Y C -1.224 174.377 175.900 -0.498 0.000 0.960 115 Y CA -1.344 56.490 58.100 -0.443 0.000 1.130 115 Y CB 1.437 39.292 38.460 -1.007 0.000 1.164 115 Y HN 1.015 nan 8.280 nan 0.000 0.458 116 C N 8.046 126.930 119.300 -0.693 0.000 2.330 116 C HA 0.239 4.699 4.460 0.000 0.000 0.344 116 C C 1.455 176.061 174.990 -0.640 0.000 1.273 116 C CA -0.352 58.374 59.018 -0.487 0.000 1.879 116 C CB -0.368 27.332 27.740 -0.066 0.000 2.376 116 C HN 1.054 nan 8.230 nan 0.000 0.534 117 N N 4.859 123.314 118.700 -0.409 0.000 2.348 117 N HA -0.169 4.571 4.740 0.000 0.000 0.185 117 N C 1.062 176.462 175.510 -0.182 0.000 1.019 117 N CA 1.776 54.691 53.050 -0.224 0.000 0.880 117 N CB -0.065 38.285 38.487 -0.228 0.000 0.965 117 N HN 0.709 nan 8.380 nan 0.000 0.437 118 I N 0.289 120.725 120.570 -0.223 0.000 2.947 118 I HA -0.002 4.168 4.170 0.000 0.000 0.263 118 I C 0.879 176.708 176.117 -0.480 0.000 1.130 118 I CA 0.674 61.738 61.300 -0.393 0.000 1.448 118 I CB -1.117 36.469 38.000 -0.691 0.000 1.222 118 I HN 0.112 nan 8.210 nan 0.000 0.453 119 H N 0.861 119.898 119.070 -0.056 0.000 2.517 119 H HA 0.465 5.021 4.556 0.000 0.000 0.282 119 H C 1.170 176.478 175.328 -0.034 0.000 1.023 119 H CA 0.477 56.490 56.048 -0.059 0.000 1.169 119 H CB -0.030 29.618 29.762 -0.189 0.000 1.454 119 H HN 0.409 nan 8.280 nan 0.000 0.556 120 G N 0.349 108.998 108.800 -0.251 0.000 2.593 120 G HA2 -0.305 3.655 3.960 0.000 0.000 0.237 120 G HA3 -0.305 3.655 3.960 0.000 0.000 0.237 120 G C -0.712 174.021 174.900 -0.278 0.000 1.312 120 G CA -0.484 44.388 45.100 -0.380 0.000 0.896 120 G HN 0.588 nan 8.290 nan 0.000 0.574 121 H N -0.605 118.351 119.070 -0.190 0.000 2.527 121 H HA 0.521 5.077 4.556 0.000 0.000 0.321 121 H C -0.634 174.521 175.328 -0.287 0.000 1.087 121 H CA -0.605 55.439 56.048 -0.007 0.000 1.337 121 H CB 0.581 30.400 29.762 0.096 0.000 1.440 121 H HN 0.476 nan 8.280 nan 0.000 0.490 122 W N 4.001 125.337 121.300 0.060 0.000 3.033 122 W HA 0.341 5.001 4.660 0.000 0.000 0.336 122 W C -1.013 175.455 176.519 -0.085 0.000 1.173 122 W CA -0.758 56.561 57.345 -0.044 0.000 1.185 122 W CB 1.506 30.974 29.460 0.013 0.000 1.425 122 W HN 0.547 nan 8.180 nan 0.000 0.536 123 K N 0.812 121.290 120.400 0.130 0.000 2.522 123 K HA 1.008 5.328 4.320 0.000 0.000 0.275 123 K C -1.366 175.272 176.600 0.063 0.000 1.006 123 K CA -1.175 55.138 56.287 0.044 0.000 0.890 123 K CB 2.278 34.729 32.500 -0.081 0.000 1.475 123 K HN 0.587 nan 8.250 nan 0.000 0.441 124 A N 0.687 123.522 122.820 0.024 0.000 2.612 124 A HA 0.565 4.885 4.320 0.000 0.000 0.293 124 A C -1.827 175.743 177.584 -0.025 0.000 1.075 124 A CA -0.786 51.260 52.037 0.015 0.000 0.680 124 A CB 1.595 20.615 19.000 0.034 0.000 1.279 124 A HN 0.914 nan 8.150 nan 0.000 0.411 125 E N 0.780 120.962 120.200 -0.030 0.000 2.392 125 E HA 0.640 4.990 4.350 0.000 0.000 0.269 125 E C -0.813 175.760 176.600 -0.046 0.000 0.924 125 E CA -1.022 55.343 56.400 -0.058 0.000 0.784 125 E CB 1.575 31.242 29.700 -0.055 0.000 1.292 125 E HN 0.683 nan 8.360 nan 0.000 0.447 126 N N 0.000 118.660 118.700 -0.066 0.000 1.763 126 N HA 0.000 4.740 4.740 0.000 0.000 0.220 126 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 126 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667