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 1vzi_1_A DATA FIRST_RESID 1 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.346 177.300 0.076 0.000 1.155 1 P CA 0.000 63.146 63.100 0.076 0.000 0.800 1 P CB 0.000 31.663 31.700 -0.061 0.000 0.726 2 E N 0.314 120.583 120.200 0.115 0.000 2.256 2 E HA 0.434 4.784 4.350 -0.000 0.000 0.267 2 E C -0.525 176.120 176.600 0.075 0.000 0.892 2 E CA -1.088 55.355 56.400 0.072 0.000 0.775 2 E CB 2.412 32.146 29.700 0.056 0.000 1.207 2 E HN 0.272 nan 8.360 nan 0.000 0.420 3 R N 2.608 123.134 120.500 0.045 0.000 2.583 3 R HA -0.067 4.273 4.340 -0.000 0.000 0.274 3 R C 0.311 176.637 176.300 0.043 0.000 0.998 3 R CA 0.835 56.957 56.100 0.038 0.000 1.081 3 R CB -0.051 30.261 30.300 0.020 0.000 0.940 3 R HN 0.751 nan 8.270 nan 0.000 0.413 4 L N 0.445 121.697 121.223 0.048 0.000 5.044 4 L HA -0.307 4.033 4.340 -0.000 0.000 0.412 4 L C 0.041 176.961 176.870 0.083 0.000 0.971 4 L CA 0.748 55.619 54.840 0.052 0.000 1.411 4 L CB -1.379 40.701 42.059 0.035 0.000 1.884 4 L HN 0.778 nan 8.230 nan 0.000 0.631 5 Q N 0.527 120.386 119.800 0.098 0.000 2.421 5 Q HA 0.419 4.759 4.340 -0.000 0.000 0.255 5 Q C -0.088 175.961 176.000 0.082 0.000 1.013 5 Q CA 0.012 55.864 55.803 0.081 0.000 0.895 5 Q CB 1.914 30.721 28.738 0.115 0.000 1.271 5 Q HN 0.083 nan 8.270 nan 0.000 0.460 6 V N 2.806 122.695 119.914 -0.042 0.000 2.448 6 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 6 V C -1.219 174.743 176.094 -0.220 0.000 1.025 6 V CA -0.629 61.625 62.300 -0.077 0.000 0.859 6 V CB 0.790 32.489 31.823 -0.208 0.000 0.988 6 V HN 0.593 nan 8.190 nan 0.000 0.431 7 Y N 3.130 123.410 120.300 -0.033 0.000 2.446 7 Y HA 0.610 5.160 4.550 -0.000 0.000 0.345 7 Y C 0.081 175.968 175.900 -0.022 0.000 0.984 7 Y CA -0.749 57.344 58.100 -0.013 0.000 1.058 7 Y CB 2.088 40.544 38.460 -0.008 0.000 1.220 7 Y HN 0.495 nan 8.280 nan 0.000 0.455 8 K N 2.197 122.676 120.400 0.131 0.000 2.324 8 K HA 0.570 4.890 4.320 -0.000 0.000 0.253 8 K C -1.407 175.252 176.600 0.098 0.000 0.932 8 K CA -0.666 55.675 56.287 0.089 0.000 0.799 8 K CB 1.489 34.037 32.500 0.080 0.000 1.154 8 K HN 0.825 nan 8.250 nan 0.000 0.425 9 C N 4.718 124.063 119.300 0.075 0.000 2.373 9 C HA 0.237 4.697 4.460 -0.000 0.000 0.354 9 C C 0.958 175.983 174.990 0.059 0.000 1.249 9 C CA -0.208 58.847 59.018 0.062 0.000 1.784 9 C CB -0.686 27.081 27.740 0.046 0.000 2.408 9 C HN 0.989 nan 8.230 nan 0.000 0.542 10 E N 2.931 123.165 120.200 0.055 0.000 2.511 10 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 10 E C 1.504 178.128 176.600 0.041 0.000 1.066 10 E CA 0.448 56.878 56.400 0.050 0.000 0.871 10 E CB 0.370 30.097 29.700 0.045 0.000 0.863 10 E HN 0.781 nan 8.360 nan 0.000 0.520 11 V N 0.509 120.445 119.914 0.037 0.000 2.341 11 V HA -0.167 3.953 4.120 -0.000 0.000 0.240 11 V C 2.346 178.459 176.094 0.033 0.000 1.035 11 V CA 1.634 63.952 62.300 0.031 0.000 1.033 11 V CB 0.014 31.852 31.823 0.025 0.000 0.678 11 V HN 0.581 nan 8.190 nan 0.000 0.464 12 C N -0.352 118.968 119.300 0.034 0.000 2.926 12 C HA 0.644 5.104 4.460 -0.000 0.000 0.272 12 C C 1.904 176.920 174.990 0.044 0.000 1.249 12 C CA 0.003 59.042 59.018 0.034 0.000 1.691 12 C CB -0.138 27.618 27.740 0.027 0.000 1.983 12 C HN 0.972 nan 8.230 nan 0.000 0.615 13 G N 1.554 110.385 108.800 0.052 0.000 2.176 13 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 13 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 13 G C -0.292 174.648 174.900 0.066 0.000 0.979 13 G CA 0.179 45.320 45.100 0.068 0.000 0.641 13 G HN 0.582 nan 8.290 nan 0.000 0.530 14 N N 0.369 119.098 118.700 0.048 0.000 2.356 14 N HA 0.345 5.084 4.740 -0.000 0.000 0.252 14 N C 0.320 175.856 175.510 0.043 0.000 1.241 14 N CA 0.756 53.829 53.050 0.038 0.000 0.861 14 N CB 0.367 38.869 38.487 0.024 0.000 1.075 14 N HN 0.482 nan 8.380 nan 0.000 0.461 15 I N 1.458 122.047 120.570 0.032 0.000 2.533 15 I HA 0.317 4.486 4.170 -0.000 0.000 0.290 15 I C -0.214 175.883 176.117 -0.032 0.000 1.056 15 I CA -1.035 60.273 61.300 0.012 0.000 1.057 15 I CB 1.871 39.885 38.000 0.023 0.000 1.240 15 I HN 0.149 nan 8.210 nan 0.000 0.423 16 V N 1.796 121.705 119.914 -0.008 0.000 3.001 16 V HA 0.664 4.784 4.120 -0.000 0.000 0.314 16 V C -0.848 175.242 176.094 -0.006 0.000 1.099 16 V CA -0.624 61.661 62.300 -0.025 0.000 0.989 16 V CB 2.060 33.883 31.823 0.001 0.000 1.040 16 V HN 0.861 nan 8.190 nan 0.000 0.434 17 E N 1.654 121.829 120.200 -0.041 0.000 2.199 17 E HA 0.623 4.973 4.350 -0.000 0.000 0.269 17 E C -1.324 175.289 176.600 0.022 0.000 0.899 17 E CA -0.861 55.530 56.400 -0.015 0.000 0.772 17 E CB 2.281 31.928 29.700 -0.089 0.000 1.155 17 E HN 0.747 nan 8.360 nan 0.000 0.408 18 V N 6.494 126.451 119.914 0.071 0.000 2.508 18 V HA 0.026 4.146 4.120 -0.000 0.000 0.281 18 V C 1.125 177.235 176.094 0.027 0.000 1.041 18 V CA 0.281 62.613 62.300 0.053 0.000 1.016 18 V CB 0.843 32.724 31.823 0.096 0.000 0.984 18 V HN 0.817 nan 8.190 nan 0.000 0.478 19 L N 3.260 124.489 121.223 0.010 0.000 2.357 19 L HA 0.284 4.624 4.340 -0.000 0.000 0.211 19 L C 0.750 177.624 176.870 0.007 0.000 1.075 19 L CA 0.498 55.342 54.840 0.007 0.000 0.830 19 L CB 0.111 42.170 42.059 0.001 0.000 0.996 19 L HN 0.694 nan 8.230 nan 0.000 0.467 20 N N -0.295 118.406 118.700 0.003 0.000 2.430 20 N HA 0.416 5.156 4.740 -0.000 0.000 0.290 20 N C -0.165 175.344 175.510 -0.000 0.000 1.063 20 N CA -0.237 52.814 53.050 0.001 0.000 0.883 20 N CB 1.744 40.229 38.487 -0.004 0.000 1.465 20 N HN 0.046 nan 8.380 nan 0.000 0.493 21 G N 0.704 109.507 108.800 0.005 0.000 2.621 21 G HA2 0.628 4.588 3.960 -0.000 0.000 0.271 21 G HA3 0.628 4.588 3.960 -0.000 0.000 0.271 21 G C -0.071 174.825 174.900 -0.007 0.000 1.236 21 G CA 0.080 45.183 45.100 0.005 0.000 0.958 21 G HN 0.753 nan 8.290 nan 0.000 0.512 22 G N -1.831 106.963 108.800 -0.011 0.000 2.349 22 G HA2 0.404 4.364 3.960 -0.000 0.000 0.294 22 G HA3 0.404 4.364 3.960 -0.000 0.000 0.294 22 G C 0.452 175.340 174.900 -0.020 0.000 1.380 22 G CA -0.075 45.014 45.100 -0.018 0.000 0.811 22 G HN 1.144 nan 8.290 nan 0.000 0.519 23 I N -1.326 119.231 120.570 -0.021 0.000 3.427 23 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 23 I C 1.131 177.230 176.117 -0.030 0.000 1.249 23 I CA 0.356 61.645 61.300 -0.018 0.000 1.421 23 I CB -0.008 37.984 38.000 -0.012 0.000 1.086 23 I HN 0.528 nan 8.210 nan 0.000 0.448 24 G N 2.167 110.941 108.800 -0.043 0.000 2.491 24 G HA2 0.108 4.068 3.960 -0.000 0.000 0.242 24 G HA3 0.108 4.068 3.960 -0.000 0.000 0.242 24 G C -0.601 174.250 174.900 -0.082 0.000 1.266 24 G CA -0.261 44.807 45.100 -0.054 0.000 0.844 24 G HN 0.493 nan 8.290 nan 0.000 0.571 25 E N 1.490 121.648 120.200 -0.071 0.000 2.259 25 E HA 0.238 4.588 4.350 -0.000 0.000 0.281 25 E C 0.104 176.630 176.600 -0.124 0.000 1.037 25 E CA -0.491 55.854 56.400 -0.091 0.000 0.854 25 E CB 0.454 30.128 29.700 -0.043 0.000 1.051 25 E HN 0.324 nan 8.360 nan 0.000 0.409 26 L N 4.467 125.558 121.223 -0.221 0.000 2.380 26 L HA 0.268 4.608 4.340 -0.000 0.000 0.273 26 L C -0.484 176.320 176.870 -0.111 0.000 1.138 26 L CA -0.465 54.250 54.840 -0.209 0.000 0.832 26 L CB 0.990 42.826 42.059 -0.372 0.000 1.124 26 L HN 0.385 nan 8.230 nan 0.000 0.454 27 V N 2.387 122.260 119.914 -0.069 0.000 2.735 27 V HA 0.515 4.635 4.120 -0.000 0.000 0.310 27 V C -0.716 175.366 176.094 -0.020 0.000 1.061 27 V CA -0.578 61.704 62.300 -0.031 0.000 0.913 27 V CB 2.222 34.030 31.823 -0.025 0.000 1.005 27 V HN 0.914 nan 8.190 nan 0.000 0.428 28 C N 3.540 122.839 119.300 -0.002 0.000 2.985 28 C HA 0.547 5.007 4.460 -0.000 0.000 0.332 28 C C 0.706 175.701 174.990 0.009 0.000 1.164 28 C CA -0.360 58.660 59.018 0.003 0.000 1.347 28 C CB 0.310 28.056 27.740 0.010 0.000 1.764 28 C HN 1.207 nan 8.230 nan 0.000 0.489 29 C N 4.627 123.931 119.300 0.008 0.000 4.268 29 C HA -0.139 4.321 4.460 -0.000 0.000 0.299 29 C C 0.787 175.782 174.990 0.009 0.000 1.429 29 C CA 1.421 60.445 59.018 0.010 0.000 2.018 29 C CB -3.046 24.703 27.740 0.015 0.000 1.277 29 C HN 1.204 nan 8.230 nan 0.000 0.767 30 N N -1.090 117.613 118.700 0.005 0.000 2.782 30 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 30 N C -0.090 175.424 175.510 0.007 0.000 1.101 30 N CA 2.064 55.117 53.050 0.004 0.000 0.764 30 N CB -0.499 37.991 38.487 0.005 0.000 1.122 30 N HN 1.035 nan 8.380 nan 0.000 0.561 31 Q N -2.073 117.733 119.800 0.010 0.000 2.462 31 Q HA 0.549 4.889 4.340 -0.000 0.000 0.285 31 Q C -1.661 174.349 176.000 0.017 0.000 1.035 31 Q CA -1.052 54.759 55.803 0.014 0.000 0.799 31 Q CB 1.417 30.167 28.738 0.019 0.000 1.452 31 Q HN -0.092 nan 8.270 nan 0.000 0.404 32 D N 1.861 122.274 120.400 0.021 0.000 2.455 32 D HA 0.134 4.774 4.640 -0.000 0.000 0.241 32 D C 0.005 176.339 176.300 0.056 0.000 1.138 32 D CA 0.610 54.627 54.000 0.029 0.000 0.877 32 D CB 0.535 41.357 40.800 0.037 0.000 1.187 32 D HN 0.420 nan 8.370 nan 0.000 0.451 33 M N 1.317 120.957 119.600 0.067 0.000 2.243 33 M HA 0.047 4.527 4.480 -0.000 0.000 0.341 33 M C 0.775 177.210 176.300 0.226 0.000 1.130 33 M CA 0.151 55.531 55.300 0.133 0.000 1.162 33 M CB 0.679 33.361 32.600 0.137 0.000 1.497 33 M HN 0.077 nan 8.290 nan 0.000 0.456 34 K N 2.595 123.103 120.400 0.181 0.000 2.258 34 K HA 0.275 4.595 4.320 -0.000 0.000 0.284 34 K C -1.043 175.587 176.600 0.049 0.000 1.051 34 K CA -0.701 55.661 56.287 0.124 0.000 0.923 34 K CB 0.772 33.312 32.500 0.067 0.000 1.046 34 K HN 0.511 nan 8.250 nan 0.000 0.474 35 L N 5.678 126.850 121.223 -0.086 0.000 2.418 35 L HA 0.128 4.468 4.340 -0.000 0.000 0.274 35 L C -0.571 176.158 176.870 -0.236 0.000 1.135 35 L CA 0.494 55.039 54.840 -0.491 0.000 0.870 35 L CB 0.465 42.301 42.059 -0.372 0.000 1.154 35 L HN 0.653 nan 8.230 nan 0.000 0.462 36 M N 4.620 124.095 119.600 -0.209 0.000 2.664 36 M HA 0.233 4.713 4.480 -0.000 0.000 0.332 36 M C 0.193 176.530 176.300 0.061 0.000 1.354 36 M CA 0.201 55.498 55.300 -0.006 0.000 1.399 36 M CB -0.539 32.113 32.600 0.085 0.000 1.224 36 M HN 0.559 nan 8.290 nan 0.000 0.479 37 S N 2.041 117.712 115.700 -0.049 0.000 2.548 37 S HA 0.229 4.698 4.470 -0.000 0.000 0.277 37 S C 0.278 174.766 174.600 -0.186 0.000 1.315 37 S CA -0.536 57.606 58.200 -0.097 0.000 1.050 37 S CB 0.644 63.772 63.200 -0.120 0.000 0.918 37 S HN 0.479 nan 8.310 nan 0.000 0.497 38 E N 2.605 122.639 120.200 -0.277 0.000 2.373 38 E HA 0.181 4.531 4.350 -0.000 0.000 0.267 38 E C 0.132 176.426 176.600 -0.510 0.000 1.032 38 E CA -0.104 56.019 56.400 -0.461 0.000 0.889 38 E CB 0.120 29.533 29.700 -0.478 0.000 0.984 38 E HN 0.486 nan 8.360 nan 0.000 0.425 39 N N 0.995 119.149 118.700 -0.910 0.000 2.754 39 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 39 N C 0.096 175.182 175.510 -0.707 0.000 1.093 39 N CA 1.430 53.834 53.050 -1.075 0.000 0.699 39 N CB -1.997 36.266 38.487 -0.374 0.000 1.016 39 N HN 0.668 nan 8.380 nan 0.000 0.552 40 T N -5.413 108.741 114.554 -0.666 0.000 2.985 40 T HA 0.315 4.665 4.350 -0.000 0.000 0.254 40 T C 0.638 175.201 174.700 -0.229 0.000 1.021 40 T CA -0.010 61.891 62.100 -0.332 0.000 0.957 40 T CB 0.651 69.383 68.868 -0.227 0.000 1.047 40 T HN -0.008 nan 8.240 nan 0.000 0.511 41 V N 2.895 122.652 119.914 -0.262 0.000 2.686 41 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 41 V C -0.164 176.015 176.094 0.141 0.000 1.057 41 V CA -0.885 61.410 62.300 -0.008 0.000 1.012 41 V CB 1.250 33.115 31.823 0.071 0.000 1.006 41 V HN 0.381 nan 8.190 nan 0.000 0.477 42 D N 4.158 124.617 120.400 0.100 0.000 2.367 42 D HA 0.515 5.155 4.640 -0.000 0.000 0.255 42 D C 0.088 176.425 176.300 0.063 0.000 1.300 42 D CA 0.573 54.627 54.000 0.090 0.000 0.959 42 D CB 0.971 41.802 40.800 0.051 0.000 1.064 42 D HN 0.753 nan 8.370 nan 0.000 0.509 43 A N 1.139 123.977 122.820 0.031 0.000 2.599 43 A HA 0.697 5.017 4.320 -0.000 0.000 0.290 43 A C -0.928 176.526 177.584 -0.217 0.000 1.101 43 A CA -0.771 51.121 52.037 -0.241 0.000 0.674 43 A CB 1.073 19.713 19.000 -0.599 0.000 1.277 43 A HN 0.380 nan 8.150 nan 0.000 0.419 44 A N 0.742 123.441 122.820 -0.202 0.000 2.476 44 A HA 0.387 4.707 4.320 -0.000 0.000 0.275 44 A C 0.871 178.368 177.584 -0.146 0.000 1.133 44 A CA 0.270 52.244 52.037 -0.105 0.000 0.797 44 A CB -0.325 18.629 19.000 -0.076 0.000 1.081 44 A HN 0.763 nan 8.150 nan 0.000 0.510 45 K N 2.674 122.966 120.400 -0.180 0.000 2.147 45 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 45 K C 2.101 178.596 176.600 -0.175 0.000 1.049 45 K CA 1.430 57.580 56.287 -0.230 0.000 0.936 45 K CB -0.122 32.340 32.500 -0.064 0.000 0.722 45 K HN 0.797 nan 8.250 nan 0.000 0.446 46 A N 1.658 124.406 122.820 -0.120 0.000 2.019 46 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 46 A C 1.688 179.186 177.584 -0.145 0.000 1.164 46 A CA 1.402 53.376 52.037 -0.105 0.000 0.644 46 A CB -0.103 18.850 19.000 -0.078 0.000 0.805 46 A HN 0.191 nan 8.150 nan 0.000 0.449 47 K N -2.251 118.024 120.400 -0.208 0.000 2.354 47 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 47 K C 0.857 177.149 176.600 -0.513 0.000 1.038 47 K CA 0.547 56.650 56.287 -0.307 0.000 1.052 47 K CB 0.195 32.477 32.500 -0.364 0.000 0.861 47 K HN 0.659 nan 8.250 nan 0.000 0.535 48 H N -0.905 117.924 119.070 -0.401 0.000 2.927 48 H HA 0.143 4.699 4.556 -0.000 0.000 0.255 48 H C -0.008 175.030 175.328 -0.483 0.000 0.974 48 H CA -0.182 55.469 56.048 -0.661 0.000 1.199 48 H CB 0.898 29.723 29.762 -1.563 0.000 1.447 48 H HN -0.214 nan 8.280 nan 0.000 0.467 49 V N 4.342 124.120 119.914 -0.225 0.000 2.470 49 V HA 0.113 4.233 4.120 -0.000 0.000 0.276 49 V C -2.063 174.035 176.094 0.006 0.000 1.040 49 V CA -1.598 60.707 62.300 0.008 0.000 1.008 49 V CB 0.898 32.747 31.823 0.043 0.000 0.990 49 V HN 0.103 nan 8.190 nan 0.000 0.477 50 P HA 0.140 nan 4.420 nan 0.000 0.268 50 P C -0.698 176.619 177.300 0.028 0.000 1.205 50 P CA 0.026 63.149 63.100 0.037 0.000 0.771 50 P CB 0.563 32.299 31.700 0.059 0.000 0.858 51 V N 4.945 124.876 119.914 0.028 0.000 2.417 51 V HA 0.352 4.472 4.120 -0.000 0.000 0.291 51 V C 0.339 176.466 176.094 0.055 0.000 1.024 51 V CA -0.449 61.870 62.300 0.032 0.000 0.861 51 V CB 1.241 33.078 31.823 0.023 0.000 0.985 51 V HN 0.374 nan 8.190 nan 0.000 0.436 52 I N 4.616 125.219 120.570 0.056 0.000 2.321 52 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 52 I C 0.093 176.295 176.117 0.142 0.000 0.998 52 I CA -0.211 61.142 61.300 0.089 0.000 1.227 52 I CB 1.203 39.209 38.000 0.011 0.000 1.368 52 I HN 0.620 nan 8.210 nan 0.000 0.466 53 E N 6.004 126.320 120.200 0.192 0.000 2.238 53 E HA 0.408 4.758 4.350 -0.000 0.000 0.267 53 E C -0.961 175.766 176.600 0.211 0.000 0.887 53 E CA -1.066 55.433 56.400 0.164 0.000 0.769 53 E CB 2.433 32.193 29.700 0.101 0.000 1.187 53 E HN 0.409 nan 8.360 nan 0.000 0.416 54 K N 2.300 122.764 120.400 0.106 0.000 2.295 54 K HA 0.328 4.648 4.320 -0.000 0.000 0.270 54 K C 0.219 176.784 176.600 -0.059 0.000 1.011 54 K CA 0.111 56.350 56.287 -0.080 0.000 0.953 54 K CB 0.465 32.898 32.500 -0.111 0.000 0.956 54 K HN 0.439 nan 8.250 nan 0.000 0.477 55 I N -2.508 117.993 120.570 -0.116 0.000 3.239 55 I HA 0.325 4.495 4.170 -0.000 0.000 0.314 55 I C -0.537 175.531 176.117 -0.082 0.000 1.126 55 I CA -1.220 60.045 61.300 -0.059 0.000 0.973 55 I CB 1.590 39.581 38.000 -0.015 0.000 1.252 55 I HN 0.320 nan 8.210 nan 0.000 0.463 56 D N 1.872 122.244 120.400 -0.047 0.000 2.389 56 D HA 0.326 4.966 4.640 -0.000 0.000 0.263 56 D C 1.005 177.282 176.300 -0.038 0.000 1.255 56 D CA 1.739 55.714 54.000 -0.042 0.000 0.914 56 D CB 0.342 41.128 40.800 -0.023 0.000 1.116 56 D HN 0.995 nan 8.370 nan 0.000 0.502 57 G N 2.056 110.825 108.800 -0.052 0.000 2.175 57 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.244 57 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.244 57 G C 0.650 175.531 174.900 -0.031 0.000 0.982 57 G CA 0.042 45.126 45.100 -0.027 0.000 0.641 57 G HN 1.179 nan 8.290 nan 0.000 0.527 58 G N -1.514 107.213 108.800 -0.122 0.000 2.452 58 G HA2 0.574 4.534 3.960 -0.000 0.000 0.224 58 G HA3 0.574 4.534 3.960 -0.000 0.000 0.224 58 G C -1.515 173.175 174.900 -0.350 0.000 1.208 58 G CA -0.064 44.970 45.100 -0.110 0.000 0.946 58 G HN 0.799 nan 8.290 nan 0.000 0.481 59 Y N 0.150 120.543 120.300 0.154 0.000 2.512 59 Y HA 0.718 5.268 4.550 -0.000 0.000 0.348 59 Y C 0.136 176.151 175.900 0.193 0.000 0.990 59 Y CA -0.761 57.430 58.100 0.151 0.000 1.033 59 Y CB 2.678 41.227 38.460 0.149 0.000 1.259 59 Y HN 0.536 nan 8.280 nan 0.000 0.461 60 K N 1.904 122.483 120.400 0.299 0.000 2.244 60 K HA 0.742 5.062 4.320 -0.000 0.000 0.260 60 K C -1.837 174.904 176.600 0.235 0.000 0.951 60 K CA -0.571 55.846 56.287 0.216 0.000 0.826 60 K CB 1.217 33.785 32.500 0.113 0.000 1.108 60 K HN 0.525 nan 8.250 nan 0.000 0.433 61 V N 4.735 124.797 119.914 0.248 0.000 2.398 61 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 61 V C -0.562 175.608 176.094 0.127 0.000 1.026 61 V CA -0.772 61.650 62.300 0.202 0.000 0.868 61 V CB 1.454 33.444 31.823 0.279 0.000 0.982 61 V HN 0.755 nan 8.190 nan 0.000 0.443 62 K N 3.465 123.914 120.400 0.082 0.000 2.221 62 K HA 0.727 5.047 4.320 -0.000 0.000 0.258 62 K C -1.314 175.298 176.600 0.019 0.000 0.944 62 K CA -0.752 55.561 56.287 0.044 0.000 0.823 62 K CB 2.518 35.036 32.500 0.030 0.000 1.113 62 K HN 0.406 nan 8.250 nan 0.000 0.431 63 V N 2.693 122.603 119.914 -0.006 0.000 2.304 63 V HA 0.383 4.503 4.120 -0.000 0.000 0.278 63 V C 0.331 176.381 176.094 -0.072 0.000 1.018 63 V CA -0.433 61.832 62.300 -0.058 0.000 0.814 63 V CB 0.846 32.612 31.823 -0.095 0.000 1.021 63 V HN 1.056 nan 8.190 nan 0.000 0.440 64 G N 2.771 111.518 108.800 -0.088 0.000 3.356 64 G HA2 0.560 4.520 3.960 -0.000 0.000 0.178 64 G HA3 0.560 4.520 3.960 -0.000 0.000 0.178 64 G C 1.131 176.001 174.900 -0.050 0.000 1.175 64 G CA 0.331 45.384 45.100 -0.079 0.000 0.840 64 G HN 0.645 nan 8.290 nan 0.000 0.658 65 A N -1.183 121.607 122.820 -0.051 0.000 1.978 65 A HA 0.274 4.594 4.320 -0.000 0.000 0.220 65 A C 0.870 178.429 177.584 -0.041 0.000 1.170 65 A CA 1.302 53.318 52.037 -0.035 0.000 0.636 65 A CB -0.509 18.471 19.000 -0.033 0.000 0.810 65 A HN 0.530 nan 8.150 nan 0.000 0.448 66 V N -0.054 119.823 119.914 -0.061 0.000 2.417 66 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 66 V C 0.496 176.545 176.094 -0.075 0.000 1.024 66 V CA -0.764 61.497 62.300 -0.065 0.000 0.861 66 V CB 1.054 32.831 31.823 -0.077 0.000 0.985 66 V HN 0.489 nan 8.190 nan 0.000 0.436 67 A N 4.116 126.901 122.820 -0.058 0.000 2.524 67 A HA 0.197 4.517 4.320 -0.000 0.000 0.250 67 A C 0.298 177.839 177.584 -0.071 0.000 1.078 67 A CA 0.084 52.093 52.037 -0.047 0.000 0.761 67 A CB -0.302 18.678 19.000 -0.032 0.000 1.012 67 A HN 0.940 nan 8.150 nan 0.000 0.500 68 H N 3.202 122.162 119.070 -0.184 0.000 2.707 68 H HA 0.246 4.802 4.556 -0.000 0.000 0.359 68 H C -2.290 172.917 175.328 -0.202 0.000 1.113 68 H CA -1.361 54.533 56.048 -0.257 0.000 1.422 68 H CB 0.728 30.276 29.762 -0.356 0.000 1.443 68 H HN 0.370 nan 8.280 nan 0.000 0.591 69 P HA -0.005 nan 4.420 nan 0.000 0.269 69 P C -0.155 177.130 177.300 -0.026 0.000 1.217 69 P CA 0.236 63.178 63.100 -0.264 0.000 0.783 69 P CB 0.486 31.950 31.700 -0.394 0.000 0.898 70 M N 1.010 120.620 119.600 0.015 0.000 3.053 70 M HA 0.226 4.706 4.480 -0.000 0.000 0.293 70 M C -0.360 175.969 176.300 0.049 0.000 1.470 70 M CA -0.126 55.232 55.300 0.096 0.000 0.582 70 M CB 0.491 33.136 32.600 0.074 0.000 1.435 70 M HN 0.272 nan 8.290 nan 0.000 0.451 71 E N 0.606 120.856 120.200 0.083 0.000 2.232 71 E HA 0.207 4.557 4.350 -0.000 0.000 0.265 71 E C 0.699 177.342 176.600 0.071 0.000 1.001 71 E CA -0.327 56.110 56.400 0.063 0.000 0.870 71 E CB 1.849 31.604 29.700 0.092 0.000 1.175 71 E HN 0.476 nan 8.360 nan 0.000 0.407 72 E N 1.413 121.623 120.200 0.017 0.000 2.086 72 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 72 E C 0.500 177.184 176.600 0.141 0.000 1.012 72 E CA 1.679 58.078 56.400 -0.002 0.000 0.812 72 E CB 0.217 29.924 29.700 0.012 0.000 0.743 72 E HN 0.255 nan 8.360 nan 0.000 0.453 73 K N -1.068 119.447 120.400 0.191 0.000 2.414 73 K HA 0.130 4.450 4.320 -0.000 0.000 0.204 73 K C -0.383 176.404 176.600 0.312 0.000 1.026 73 K CA -0.060 56.362 56.287 0.226 0.000 1.108 73 K CB 0.701 33.277 32.500 0.128 0.000 0.855 73 K HN 0.183 nan 8.250 nan 0.000 0.517 74 H N 0.412 119.633 119.070 0.250 0.000 3.198 74 H HA 0.125 4.681 4.556 -0.000 0.000 0.317 74 H C -1.916 173.631 175.328 0.365 0.000 1.178 74 H CA -0.839 55.341 56.048 0.219 0.000 1.609 74 H CB 0.735 30.574 29.762 0.129 0.000 1.819 74 H HN 0.068 nan 8.280 nan 0.000 0.533 75 Y N 2.678 123.051 120.300 0.123 0.000 2.638 75 Y HA 0.429 4.979 4.550 -0.000 0.000 0.335 75 Y C -1.794 174.070 175.900 -0.060 0.000 1.155 75 Y CA -1.719 56.396 58.100 0.024 0.000 1.046 75 Y CB 0.660 39.143 38.460 0.040 0.000 1.303 75 Y HN 0.169 nan 8.280 nan 0.000 0.460 76 I N 3.455 123.944 120.570 -0.134 0.000 2.379 76 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 76 I C 0.825 176.854 176.117 -0.146 0.000 1.063 76 I CA 0.208 61.339 61.300 -0.281 0.000 1.351 76 I CB 0.927 38.790 38.000 -0.230 0.000 1.410 76 I HN 0.881 nan 8.210 nan 0.000 0.505 77 Q N 5.112 124.686 119.800 -0.376 0.000 2.269 77 Q HA -0.025 4.315 4.340 -0.000 0.000 0.201 77 Q C -0.574 175.604 176.000 0.297 0.000 0.946 77 Q CA 1.067 56.803 55.803 -0.111 0.000 0.877 77 Q CB 0.324 28.880 28.738 -0.304 0.000 0.963 77 Q HN 0.799 nan 8.270 nan 0.000 0.472 78 W N -1.253 120.143 121.300 0.159 0.000 3.059 78 W HA 0.646 5.306 4.660 0.000 0.000 0.329 78 W C -1.799 174.768 176.519 0.081 0.000 1.246 78 W CA -0.930 56.455 57.345 0.065 0.000 1.190 78 W CB 0.454 29.813 29.460 -0.169 0.000 1.423 78 W HN -0.315 nan 8.180 nan 0.000 0.571 79 I N 1.845 122.624 120.570 0.348 0.000 2.545 79 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 79 I C -0.431 175.932 176.117 0.411 0.000 1.040 79 I CA -1.077 60.425 61.300 0.336 0.000 1.068 79 I CB 2.208 40.395 38.000 0.311 0.000 1.251 79 I HN 0.517 nan 8.210 nan 0.000 0.424 80 E N 4.799 125.164 120.200 0.275 0.000 2.277 80 E HA 0.608 4.957 4.350 -0.000 0.000 0.266 80 E C -1.555 174.892 176.600 -0.255 0.000 0.901 80 E CA -0.992 55.449 56.400 0.068 0.000 0.782 80 E CB 3.365 33.120 29.700 0.091 0.000 1.228 80 E HN 0.208 nan 8.360 nan 0.000 0.424 81 L N 2.725 123.570 121.223 -0.629 0.000 2.356 81 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 81 L C -1.660 174.951 176.870 -0.432 0.000 0.996 81 L CA -0.356 54.078 54.840 -0.676 0.000 0.822 81 L CB 1.105 42.459 42.059 -1.176 0.000 1.256 81 L HN 0.429 nan 8.230 nan 0.000 0.413 82 L N 5.044 126.077 121.223 -0.317 0.000 2.322 82 L HA 0.961 5.301 4.340 -0.000 0.000 0.281 82 L C -0.394 176.323 176.870 -0.255 0.000 1.014 82 L CA -0.672 54.023 54.840 -0.242 0.000 0.815 82 L CB 1.670 43.639 42.059 -0.151 0.000 1.247 82 L HN 0.765 nan 8.230 nan 0.000 0.421 83 A N 1.791 124.463 122.820 -0.246 0.000 2.566 83 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 83 A C -0.539 176.957 177.584 -0.148 0.000 1.059 83 A CA -0.504 51.415 52.037 -0.196 0.000 0.691 83 A CB 1.305 20.175 19.000 -0.216 0.000 1.282 83 A HN 0.821 nan 8.150 nan 0.000 0.401 84 D N 0.636 120.977 120.400 -0.098 0.000 3.899 84 D HA -0.221 4.419 4.640 -0.000 0.000 0.146 84 D C -0.053 176.208 176.300 -0.065 0.000 0.820 84 D CA 2.108 56.068 54.000 -0.068 0.000 1.056 84 D CB -0.332 40.433 40.800 -0.058 0.000 0.474 84 D HN 0.666 nan 8.370 nan 0.000 0.457 85 D N 1.620 121.986 120.400 -0.056 0.000 2.892 85 D HA 0.298 4.938 4.640 -0.000 0.000 0.291 85 D C -0.628 175.648 176.300 -0.041 0.000 1.341 85 D CA 0.041 54.017 54.000 -0.039 0.000 0.844 85 D CB 0.020 40.810 40.800 -0.016 0.000 1.093 85 D HN 0.104 nan 8.370 nan 0.000 0.480 86 K N -0.280 120.064 120.400 -0.092 0.000 2.316 86 K HA 0.573 4.892 4.320 -0.000 0.000 0.251 86 K C -1.177 175.341 176.600 -0.136 0.000 0.934 86 K CA -0.740 55.474 56.287 -0.122 0.000 0.802 86 K CB 2.657 34.946 32.500 -0.351 0.000 1.171 86 K HN -0.036 nan 8.250 nan 0.000 0.426 87 C N 4.222 123.514 119.300 -0.012 0.000 2.478 87 C HA 0.470 4.930 4.460 -0.000 0.000 0.334 87 C C -1.438 173.671 174.990 0.198 0.000 1.106 87 C CA -0.634 58.385 59.018 0.002 0.000 1.363 87 C CB -0.547 27.195 27.740 0.004 0.000 1.941 87 C HN 0.668 nan 8.230 nan 0.000 0.436 88 Y N 3.720 123.963 120.300 -0.095 0.000 2.341 88 Y HA 0.499 5.049 4.550 -0.000 0.000 0.340 88 Y C 0.897 176.816 175.900 0.032 0.000 0.997 88 Y CA -0.516 57.580 58.100 -0.008 0.000 1.149 88 Y CB 1.635 40.109 38.460 0.023 0.000 1.171 88 Y HN 0.576 nan 8.280 nan 0.000 0.494 89 T N 3.973 118.631 114.554 0.173 0.000 2.792 89 T HA 0.317 4.667 4.350 -0.000 0.000 0.280 89 T C -0.572 174.121 174.700 -0.012 0.000 0.990 89 T CA -0.795 61.297 62.100 -0.013 0.000 0.960 89 T CB 1.364 70.019 68.868 -0.354 0.000 0.939 89 T HN 0.359 nan 8.240 nan 0.000 0.439 90 Q N 3.025 122.871 119.800 0.077 0.000 2.368 90 Q HA 0.508 4.848 4.340 -0.000 0.000 0.263 90 Q C -1.505 174.498 176.000 0.006 0.000 1.009 90 Q CA -0.543 55.283 55.803 0.038 0.000 0.818 90 Q CB 0.136 28.884 28.738 0.017 0.000 1.239 90 Q HN 0.516 nan 8.270 nan 0.000 0.464 91 F N 3.316 123.395 119.950 0.216 0.000 2.418 91 F HA 0.431 4.958 4.527 -0.000 0.000 0.341 91 F C 0.184 176.116 175.800 0.220 0.000 1.120 91 F CA -0.182 57.983 58.000 0.276 0.000 1.232 91 F CB 0.585 39.714 39.000 0.214 0.000 1.175 91 F HN 0.398 nan 8.300 nan 0.000 0.569 92 L N 1.712 123.205 121.223 0.451 0.000 2.257 92 L HA 0.651 4.991 4.340 -0.000 0.000 0.257 92 L C -0.831 176.248 176.870 0.348 0.000 1.033 92 L CA -1.180 53.847 54.840 0.313 0.000 0.835 92 L CB 2.425 44.637 42.059 0.255 0.000 1.398 92 L HN 0.520 nan 8.230 nan 0.000 0.429 93 K N 0.248 120.760 120.400 0.186 0.000 2.477 93 K HA 0.495 4.815 4.320 -0.000 0.000 0.255 93 K C -2.726 173.762 176.600 -0.187 0.000 0.952 93 K CA -1.887 54.390 56.287 -0.017 0.000 0.826 93 K CB 1.908 34.397 32.500 -0.019 0.000 1.331 93 K HN 0.157 nan 8.250 nan 0.000 0.437 94 P HA -0.067 nan 4.420 nan 0.000 0.265 94 P C 0.586 177.807 177.300 -0.132 0.000 1.187 94 P CA 1.180 64.084 63.100 -0.328 0.000 0.766 94 P CB 0.422 31.892 31.700 -0.383 0.000 0.820 95 G N 1.056 109.818 108.800 -0.064 0.000 2.217 95 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.246 95 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.246 95 G C 0.174 175.065 174.900 -0.014 0.000 0.990 95 G CA -0.273 44.806 45.100 -0.034 0.000 0.627 95 G HN 0.570 nan 8.290 nan 0.000 0.522 96 Q N 0.388 120.187 119.800 -0.002 0.000 2.256 96 Q HA 0.672 5.011 4.340 -0.000 0.000 0.232 96 Q C 0.611 176.626 176.000 0.024 0.000 0.965 96 Q CA -0.113 55.700 55.803 0.017 0.000 0.908 96 Q CB 1.235 29.995 28.738 0.036 0.000 1.209 96 Q HN 0.726 nan 8.270 nan 0.000 0.489 97 A N 2.340 125.172 122.820 0.020 0.000 2.425 97 A HA 0.256 4.576 4.320 -0.000 0.000 0.249 97 A C -2.019 175.584 177.584 0.031 0.000 1.084 97 A CA -1.162 50.887 52.037 0.019 0.000 0.781 97 A CB -0.207 18.799 19.000 0.010 0.000 1.019 97 A HN 0.449 nan 8.150 nan 0.000 0.490 98 P HA 0.169 nan 4.420 nan 0.000 0.237 98 P C -0.813 176.501 177.300 0.024 0.000 1.788 98 P CA 0.314 63.431 63.100 0.028 0.000 1.061 98 P CB -0.590 31.123 31.700 0.022 0.000 1.967 99 E N 0.918 121.137 120.200 0.033 0.000 2.437 99 E HA 0.811 5.161 4.350 -0.000 0.000 0.280 99 E C -1.923 174.688 176.600 0.020 0.000 1.044 99 E CA -1.384 55.038 56.400 0.037 0.000 0.826 99 E CB 1.440 31.155 29.700 0.025 0.000 1.358 99 E HN 0.071 nan 8.360 nan 0.000 0.459 100 A N 0.639 123.463 122.820 0.007 0.000 2.604 100 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 100 A C -1.561 175.882 177.584 -0.234 0.000 1.067 100 A CA -0.689 51.251 52.037 -0.162 0.000 0.683 100 A CB 1.996 20.869 19.000 -0.212 0.000 1.281 100 A HN 0.338 nan 8.150 nan 0.000 0.407 101 V N 1.319 120.993 119.914 -0.400 0.000 2.459 101 V HA 0.683 4.803 4.120 -0.000 0.000 0.295 101 V C -1.312 174.497 176.094 -0.476 0.000 1.029 101 V CA -0.222 61.926 62.300 -0.254 0.000 0.874 101 V CB 1.159 32.918 31.823 -0.107 0.000 0.985 101 V HN 0.674 nan 8.190 nan 0.000 0.438 102 F N 4.559 124.599 119.950 0.150 0.000 2.507 102 F HA 0.582 5.109 4.527 -0.000 0.000 0.328 102 F C -0.167 175.749 175.800 0.193 0.000 1.136 102 F CA -0.636 57.486 58.000 0.202 0.000 0.930 102 F CB 1.559 40.727 39.000 0.281 0.000 1.166 102 F HN 0.158 nan 8.300 nan 0.000 0.436 103 L N 5.437 126.850 121.223 0.317 0.000 2.265 103 L HA 0.664 5.004 4.340 -0.000 0.000 0.288 103 L C -0.441 176.609 176.870 0.300 0.000 1.058 103 L CA -0.364 54.611 54.840 0.224 0.000 0.809 103 L CB 1.343 43.478 42.059 0.128 0.000 1.179 103 L HN 0.669 nan 8.230 nan 0.000 0.429 104 I N 2.108 122.818 120.570 0.235 0.000 2.828 104 I HA 0.210 4.380 4.170 -0.000 0.000 0.295 104 I C -1.223 174.972 176.117 0.130 0.000 1.459 104 I CA -0.362 61.069 61.300 0.218 0.000 1.015 104 I CB 2.781 40.914 38.000 0.222 0.000 1.345 104 I HN 0.592 nan 8.210 nan 0.000 0.449 105 E N 5.736 125.994 120.200 0.097 0.000 2.055 105 E HA 0.689 5.039 4.350 -0.000 0.000 0.274 105 E C -1.000 175.644 176.600 0.073 0.000 0.949 105 E CA -0.502 55.938 56.400 0.067 0.000 0.775 105 E CB 1.608 31.337 29.700 0.048 0.000 1.097 105 E HN 0.565 nan 8.360 nan 0.000 0.404 106 A N 2.014 124.903 122.820 0.115 0.000 2.530 106 A HA 0.542 4.862 4.320 -0.000 0.000 0.297 106 A C 0.098 177.785 177.584 0.172 0.000 1.059 106 A CA -0.317 51.783 52.037 0.106 0.000 0.782 106 A CB 1.074 20.110 19.000 0.061 0.000 1.301 106 A HN 0.595 nan 8.150 nan 0.000 0.394 107 A N 1.636 124.517 122.820 0.101 0.000 1.975 107 A HA 0.279 4.599 4.320 -0.000 0.000 0.215 107 A C 0.890 178.530 177.584 0.094 0.000 1.170 107 A CA 1.098 53.206 52.037 0.117 0.000 0.656 107 A CB 0.063 19.100 19.000 0.062 0.000 0.821 107 A HN 0.469 nan 8.150 nan 0.000 0.449 108 K N 0.390 120.801 120.400 0.018 0.000 2.376 108 K HA 0.535 4.855 4.320 -0.000 0.000 0.257 108 K C -1.096 175.430 176.600 -0.124 0.000 0.939 108 K CA -0.305 55.955 56.287 -0.045 0.000 0.809 108 K CB 1.854 34.331 32.500 -0.038 0.000 1.121 108 K HN 0.276 nan 8.250 nan 0.000 0.425 109 V N -0.849 118.934 119.914 -0.218 0.000 3.078 109 V HA 0.666 4.786 4.120 -0.000 0.000 0.311 109 V C -0.685 175.256 176.094 -0.254 0.000 1.138 109 V CA -0.980 61.135 62.300 -0.307 0.000 1.007 109 V CB 2.229 33.708 31.823 -0.573 0.000 1.045 109 V HN 0.283 nan 8.190 nan 0.000 0.432 110 V N 2.199 121.977 119.914 -0.226 0.000 2.495 110 V HA 0.882 5.002 4.120 -0.000 0.000 0.298 110 V C 0.519 176.504 176.094 -0.180 0.000 1.031 110 V CA 0.081 62.280 62.300 -0.168 0.000 0.871 110 V CB 1.422 33.171 31.823 -0.124 0.000 0.988 110 V HN 1.440 nan 8.190 nan 0.000 0.432 111 A N 6.011 128.752 122.820 -0.131 0.000 2.317 111 A HA 0.897 5.217 4.320 -0.000 0.000 0.327 111 A C -0.158 177.419 177.584 -0.011 0.000 1.178 111 A CA -0.707 51.276 52.037 -0.090 0.000 0.817 111 A CB 0.956 19.927 19.000 -0.049 0.000 1.189 111 A HN 0.833 nan 8.150 nan 0.000 0.489 112 R N 0.787 121.315 120.500 0.047 0.000 2.807 112 R HA 0.629 4.969 4.340 -0.000 0.000 0.276 112 R C -1.258 175.173 176.300 0.217 0.000 0.979 112 R CA -0.704 55.478 56.100 0.136 0.000 0.928 112 R CB 2.193 32.622 30.300 0.215 0.000 1.191 112 R HN 0.916 nan 8.270 nan 0.000 0.471 113 E N 0.549 120.906 120.200 0.262 0.000 2.383 113 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 113 E C -1.824 174.895 176.600 0.198 0.000 0.918 113 E CA -0.901 55.604 56.400 0.175 0.000 0.764 113 E CB 1.499 31.242 29.700 0.071 0.000 1.252 113 E HN 0.548 nan 8.360 nan 0.000 0.449 114 Y N 1.212 121.301 120.300 -0.352 0.000 2.350 114 Y HA 0.504 5.053 4.550 -0.000 0.000 0.338 114 Y C -1.225 174.374 175.900 -0.501 0.000 0.961 114 Y CA -1.298 56.513 58.100 -0.481 0.000 1.100 114 Y CB 1.500 39.262 38.460 -1.163 0.000 1.179 114 Y HN 0.998 nan 8.280 nan 0.000 0.454 115 C N 7.915 126.772 119.300 -0.739 0.000 2.330 115 C HA 0.251 4.711 4.460 -0.000 0.000 0.344 115 C C 1.359 175.951 174.990 -0.663 0.000 1.273 115 C CA -0.394 58.314 59.018 -0.517 0.000 1.879 115 C CB -0.323 27.382 27.740 -0.059 0.000 2.376 115 C HN 1.054 nan 8.230 nan 0.000 0.534 116 N N 4.807 123.266 118.700 -0.402 0.000 2.364 116 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 116 N C 1.210 176.610 175.510 -0.182 0.000 1.022 116 N CA 1.681 54.597 53.050 -0.224 0.000 0.883 116 N CB -0.126 38.255 38.487 -0.176 0.000 0.965 116 N HN 0.845 nan 8.380 nan 0.000 0.438 117 I N -0.417 120.029 120.570 -0.208 0.000 2.810 117 I HA -0.038 4.132 4.170 -0.000 0.000 0.262 117 I C 0.960 176.813 176.117 -0.440 0.000 1.131 117 I CA 0.554 61.618 61.300 -0.392 0.000 1.453 117 I CB -0.143 37.419 38.000 -0.731 0.000 1.161 117 I HN 0.089 nan 8.210 nan 0.000 0.444 118 H N 0.539 119.576 119.070 -0.056 0.000 2.520 118 H HA 0.359 4.914 4.556 -0.000 0.000 0.284 118 H C 1.056 176.378 175.328 -0.010 0.000 1.037 118 H CA 0.343 56.358 56.048 -0.056 0.000 1.168 118 H CB 0.320 29.940 29.762 -0.238 0.000 1.497 118 H HN 0.387 nan 8.280 nan 0.000 0.547 119 G N 0.625 109.281 108.800 -0.239 0.000 2.562 119 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.250 119 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.250 119 G C -0.637 174.141 174.900 -0.202 0.000 1.269 119 G CA -0.250 44.636 45.100 -0.358 0.000 0.919 119 G HN 0.583 nan 8.290 nan 0.000 0.574 120 H N -0.611 118.347 119.070 -0.186 0.000 2.459 120 H HA 0.557 5.113 4.556 -0.000 0.000 0.332 120 H C -0.901 174.208 175.328 -0.366 0.000 1.094 120 H CA -0.875 55.153 56.048 -0.035 0.000 1.224 120 H CB 0.820 30.634 29.762 0.087 0.000 1.449 120 H HN 0.489 nan 8.280 nan 0.000 0.484 121 W N 4.276 125.600 121.300 0.040 0.000 3.033 121 W HA 0.344 5.004 4.660 -0.000 0.000 0.336 121 W C -1.052 175.407 176.519 -0.100 0.000 1.173 121 W CA -0.744 56.569 57.345 -0.053 0.000 1.185 121 W CB 1.667 31.135 29.460 0.013 0.000 1.425 121 W HN 0.540 nan 8.180 nan 0.000 0.536 122 K N 0.942 121.403 120.400 0.102 0.000 2.533 122 K HA 0.999 5.319 4.320 -0.000 0.000 0.272 122 K C -1.348 175.281 176.600 0.048 0.000 0.985 122 K CA -1.081 55.218 56.287 0.019 0.000 0.876 122 K CB 2.298 34.738 32.500 -0.100 0.000 1.452 122 K HN 0.544 nan 8.250 nan 0.000 0.439 123 A N 0.835 123.662 122.820 0.011 0.000 2.609 123 A HA 0.627 4.947 4.320 -0.000 0.000 0.291 123 A C -1.818 175.742 177.584 -0.039 0.000 1.096 123 A CA -0.801 51.237 52.037 0.002 0.000 0.684 123 A CB 1.638 20.651 19.000 0.022 0.000 1.282 123 A HN 0.922 nan 8.150 nan 0.000 0.412 124 E N 0.569 120.743 120.200 -0.042 0.000 2.393 124 E HA 0.576 4.926 4.350 -0.000 0.000 0.273 124 E C -0.890 175.675 176.600 -0.058 0.000 0.918 124 E CA -1.025 55.333 56.400 -0.070 0.000 0.773 124 E CB 1.567 31.228 29.700 -0.065 0.000 1.275 124 E HN 0.687 nan 8.360 nan 0.000 0.451 125 N N 0.000 118.650 118.700 -0.083 0.000 1.763 125 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 125 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 125 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667