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 2r8y_1_N DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.887 176.870 0.029 0.000 1.165 8 L CA 0.000 54.852 54.840 0.019 0.000 0.813 8 L CB 0.000 42.072 42.059 0.022 0.000 0.961 9 A N 1.534 124.370 122.820 0.028 0.000 2.362 9 A HA 0.702 5.022 4.320 -0.000 0.000 0.276 9 A C 0.657 178.265 177.584 0.040 0.000 1.153 9 A CA 0.514 52.572 52.037 0.035 0.000 0.813 9 A CB -0.064 18.951 19.000 0.025 0.000 1.081 9 A HN 1.847 nan 8.150 nan 0.000 0.507 10 T N -1.453 113.139 114.554 0.063 0.000 2.926 10 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 10 T C 1.086 175.822 174.700 0.061 0.000 1.054 10 T CA -0.031 62.120 62.100 0.084 0.000 1.015 10 T CB 0.709 69.666 68.868 0.149 0.000 1.167 10 T HN 1.350 nan 8.240 nan 0.000 0.526 11 C N -0.261 119.042 119.300 0.005 0.000 2.466 11 C HA 0.224 4.683 4.460 -0.000 0.000 0.283 11 C C 1.370 176.207 174.990 -0.256 0.000 1.472 11 C CA -0.262 58.662 59.018 -0.157 0.000 1.765 11 C CB -2.373 25.204 27.740 -0.271 0.000 1.724 11 C HN 0.803 nan 8.230 nan 0.000 0.560 12 Y N 1.772 122.105 120.300 0.054 0.000 2.467 12 Y HA 0.498 5.048 4.550 -0.000 0.000 0.250 12 Y C 1.470 177.416 175.900 0.076 0.000 1.155 12 Y CA 0.543 58.684 58.100 0.070 0.000 1.249 12 Y CB -0.089 38.434 38.460 0.104 0.000 1.146 12 Y HN 0.610 nan 8.280 nan 0.000 0.524 13 G N 0.104 109.015 108.800 0.186 0.000 2.440 13 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.684 13 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.684 13 G C -3.180 171.802 174.900 0.137 0.000 1.309 13 G CA -1.633 43.548 45.100 0.137 0.000 0.931 13 G HN -0.183 nan 8.290 nan 0.000 0.612 14 P HA 0.407 nan 4.420 nan 0.000 0.266 14 P C 0.330 177.698 177.300 0.114 0.000 1.195 14 P CA 0.069 63.222 63.100 0.088 0.000 0.768 14 P CB 1.112 32.852 31.700 0.067 0.000 0.838 15 V N -0.231 119.732 119.914 0.081 0.000 3.001 15 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 15 V C -0.013 176.111 176.094 0.050 0.000 1.099 15 V CA -1.083 61.264 62.300 0.077 0.000 0.989 15 V CB 1.688 33.500 31.823 -0.018 0.000 1.040 15 V HN 0.578 nan 8.190 nan 0.000 0.434 16 S N 2.245 117.980 115.700 0.058 0.000 2.579 16 S HA 0.526 4.996 4.470 -0.000 0.000 0.275 16 S C 1.421 176.035 174.600 0.023 0.000 1.345 16 S CA 0.104 58.330 58.200 0.043 0.000 1.031 16 S CB 1.185 64.418 63.200 0.054 0.000 0.892 16 S HN 2.001 nan 8.310 nan 0.000 0.529 17 A N 1.468 124.300 122.820 0.020 0.000 1.948 17 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 17 A C 1.860 179.451 177.584 0.011 0.000 1.177 17 A CA 2.049 54.094 52.037 0.013 0.000 0.636 17 A CB -1.249 17.760 19.000 0.014 0.000 0.815 17 A HN 0.963 nan 8.150 nan 0.000 0.449 18 D N -0.487 119.924 120.400 0.019 0.000 2.097 18 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 18 D C 1.904 178.214 176.300 0.016 0.000 0.989 18 D CA 1.489 55.502 54.000 0.021 0.000 0.827 18 D CB -0.194 40.624 40.800 0.031 0.000 0.966 18 D HN 0.151 nan 8.370 nan 0.000 0.456 19 V N 0.365 120.288 119.914 0.015 0.000 2.295 19 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 19 V C 2.510 178.577 176.094 -0.044 0.000 1.049 19 V CA 1.808 64.102 62.300 -0.011 0.000 1.024 19 V CB -0.498 31.312 31.823 -0.022 0.000 0.648 19 V HN 0.241 nan 8.190 nan 0.000 0.447 20 M N 0.467 120.043 119.600 -0.039 0.000 2.086 20 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 20 M C 2.097 178.385 176.300 -0.021 0.000 1.067 20 M CA 2.177 57.454 55.300 -0.038 0.000 1.116 20 M CB -0.765 31.820 32.600 -0.024 0.000 1.348 20 M HN 0.283 nan 8.290 nan 0.000 0.407 21 A N -0.235 122.581 122.820 -0.008 0.000 1.883 21 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 21 A C 2.162 179.746 177.584 0.000 0.000 1.186 21 A CA 2.215 54.252 52.037 -0.001 0.000 0.624 21 A CB -0.716 18.287 19.000 0.005 0.000 0.822 21 A HN 0.585 nan 8.150 nan 0.000 0.444 22 K N -0.360 120.041 120.400 0.002 0.000 2.057 22 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 22 K C 2.279 178.879 176.600 0.000 0.000 1.049 22 K CA 1.166 57.457 56.287 0.007 0.000 0.931 22 K CB -0.343 32.167 32.500 0.016 0.000 0.714 22 K HN 0.447 nan 8.250 nan 0.000 0.440 23 A N 1.600 124.410 122.820 -0.017 0.000 1.933 23 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 23 A C 2.115 179.691 177.584 -0.013 0.000 1.175 23 A CA 1.427 53.449 52.037 -0.025 0.000 0.628 23 A CB -0.366 18.599 19.000 -0.059 0.000 0.814 23 A HN 0.267 nan 8.150 nan 0.000 0.444 24 E N 0.456 120.650 120.200 -0.010 0.000 2.160 24 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 24 E C 1.056 177.656 176.600 0.001 0.000 0.991 24 E CA 1.439 57.837 56.400 -0.004 0.000 0.810 24 E CB -0.274 29.424 29.700 -0.003 0.000 0.742 24 E HN 0.664 nan 8.360 nan 0.000 0.466 25 N N -0.386 118.316 118.700 0.003 0.000 2.270 25 N HA 0.064 4.804 4.740 -0.000 0.000 0.198 25 N C -0.366 175.150 175.510 0.010 0.000 1.117 25 N CA -0.188 52.866 53.050 0.007 0.000 0.845 25 N CB 0.364 38.856 38.487 0.009 0.000 0.980 25 N HN 0.014 nan 8.380 nan 0.000 0.486 26 I N 1.099 121.675 120.570 0.010 0.000 2.416 26 I HA 0.114 4.284 4.170 -0.000 0.000 0.288 26 I C 1.103 177.228 176.117 0.013 0.000 1.051 26 I CA 0.211 61.521 61.300 0.016 0.000 1.375 26 I CB 1.257 39.268 38.000 0.017 0.000 1.407 26 I HN 0.154 nan 8.210 nan 0.000 0.516 27 R N 4.120 124.628 120.500 0.014 0.000 2.279 27 R HA 0.275 4.615 4.340 -0.000 0.000 0.195 27 R C -0.305 176.000 176.300 0.008 0.000 0.905 27 R CA -0.031 56.074 56.100 0.008 0.000 1.044 27 R CB 0.552 30.854 30.300 0.002 0.000 1.056 27 R HN 0.433 nan 8.270 nan 0.000 0.535 28 L N 1.158 122.392 121.223 0.017 0.000 2.409 28 L HA 0.451 4.791 4.340 -0.000 0.000 0.272 28 L C -1.537 175.355 176.870 0.037 0.000 0.980 28 L CA -0.974 53.877 54.840 0.019 0.000 0.826 28 L CB 1.824 43.889 42.059 0.009 0.000 1.268 28 L HN -0.165 nan 8.230 nan 0.000 0.407 29 L N 6.543 127.782 121.223 0.028 0.000 2.262 29 L HA 0.601 4.941 4.340 -0.000 0.000 0.288 29 L C -0.913 175.959 176.870 0.004 0.000 1.035 29 L CA 0.039 54.890 54.840 0.019 0.000 0.820 29 L CB 0.633 42.697 42.059 0.009 0.000 1.204 29 L HN 0.558 nan 8.230 nan 0.000 0.424 30 I N 6.047 126.607 120.570 -0.016 0.000 2.385 30 I HA 0.351 4.520 4.170 -0.000 0.000 0.294 30 I C -0.611 175.297 176.117 -0.348 0.000 0.988 30 I CA -0.534 60.708 61.300 -0.098 0.000 1.265 30 I CB 1.232 39.243 38.000 0.017 0.000 1.388 30 I HN 0.466 nan 8.210 nan 0.000 0.480 31 L N 4.930 125.985 121.223 -0.279 0.000 2.356 31 L HA 0.416 4.755 4.340 -0.000 0.000 0.277 31 L C -0.431 176.294 176.870 -0.242 0.000 0.996 31 L CA -0.768 53.904 54.840 -0.279 0.000 0.822 31 L CB 1.934 43.935 42.059 -0.096 0.000 1.256 31 L HN 0.516 nan 8.230 nan 0.000 0.413 32 D N 1.302 121.543 120.400 -0.266 0.000 2.360 32 D HA 0.224 4.864 4.640 -0.000 0.000 0.242 32 D C 0.439 176.752 176.300 0.023 0.000 1.184 32 D CA -0.229 53.743 54.000 -0.047 0.000 0.930 32 D CB 1.715 42.536 40.800 0.035 0.000 1.161 32 D HN 0.170 nan 8.370 nan 0.000 0.447 33 V N 0.814 120.773 119.914 0.075 0.000 2.423 33 V HA 0.024 4.144 4.120 -0.000 0.000 0.233 33 V C 0.285 176.427 176.094 0.081 0.000 1.067 33 V CA 0.668 63.038 62.300 0.116 0.000 1.073 33 V CB -0.358 31.560 31.823 0.157 0.000 0.715 33 V HN 0.596 nan 8.190 nan 0.000 0.485 34 D N 1.024 121.460 120.400 0.061 0.000 2.342 34 D HA 0.372 5.012 4.640 -0.000 0.000 0.260 34 D C 1.004 177.323 176.300 0.032 0.000 1.278 34 D CA 1.352 55.369 54.000 0.029 0.000 0.910 34 D CB 0.743 41.558 40.800 0.026 0.000 1.079 34 D HN 0.642 nan 8.370 nan 0.000 0.496 35 G N 1.174 109.987 108.800 0.020 0.000 2.195 35 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.224 35 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.224 35 G C 0.782 175.701 174.900 0.032 0.000 0.990 35 G CA 0.173 45.288 45.100 0.025 0.000 0.639 35 G HN 0.469 nan 8.290 nan 0.000 0.514 36 V N -0.081 119.856 119.914 0.039 0.000 3.134 36 V HA 0.358 4.478 4.120 -0.000 0.000 0.222 36 V C 2.315 178.443 176.094 0.057 0.000 1.247 36 V CA 1.196 63.520 62.300 0.040 0.000 1.281 36 V CB -0.167 31.673 31.823 0.029 0.000 1.169 36 V HN 0.177 nan 8.190 nan 0.000 0.512 37 L N 1.147 122.423 121.223 0.089 0.000 2.492 37 L HA 0.156 4.496 4.340 -0.000 0.000 0.223 37 L C 1.020 177.959 176.870 0.116 0.000 1.132 37 L CA 0.742 55.679 54.840 0.162 0.000 0.850 37 L CB 0.070 42.305 42.059 0.293 0.000 0.966 37 L HN 0.535 nan 8.230 nan 0.000 0.454 38 S N -2.615 113.096 115.700 0.018 0.000 2.740 38 S HA 0.246 4.716 4.470 -0.000 0.000 0.300 38 S C -0.040 174.551 174.600 -0.014 0.000 1.147 38 S CA -0.508 57.658 58.200 -0.057 0.000 0.871 38 S CB 1.435 64.535 63.200 -0.167 0.000 1.173 38 S HN 0.152 nan 8.310 nan 0.000 0.510 39 D N -0.980 119.412 120.400 -0.014 0.000 2.325 39 D HA 0.272 4.912 4.640 -0.000 0.000 0.234 39 D C 1.306 177.600 176.300 -0.010 0.000 1.122 39 D CA 0.474 54.474 54.000 -0.001 0.000 0.850 39 D CB -0.587 40.218 40.800 0.008 0.000 0.921 39 D HN 1.390 nan 8.370 nan 0.000 0.513 40 G N -0.071 108.719 108.800 -0.018 0.000 2.176 40 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 40 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 40 G C 0.019 174.893 174.900 -0.043 0.000 0.979 40 G CA 0.160 45.248 45.100 -0.019 0.000 0.641 40 G HN 0.409 nan 8.290 nan 0.000 0.530 41 L N 1.177 122.364 121.223 -0.059 0.000 2.375 41 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 41 L C 0.310 177.105 176.870 -0.125 0.000 1.107 41 L CA -1.012 53.747 54.840 -0.134 0.000 0.806 41 L CB 1.111 43.046 42.059 -0.206 0.000 1.146 41 L HN -0.044 nan 8.230 nan 0.000 0.447 42 I N 2.820 123.277 120.570 -0.188 0.000 2.382 42 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 42 I C -0.581 175.425 176.117 -0.184 0.000 1.007 42 I CA -0.565 60.673 61.300 -0.104 0.000 1.142 42 I CB 1.014 38.980 38.000 -0.056 0.000 1.289 42 I HN 0.376 nan 8.210 nan 0.000 0.453 43 Y N 6.533 126.815 120.300 -0.030 0.000 2.404 43 Y HA 0.435 4.984 4.550 -0.000 0.000 0.344 43 Y C 0.504 176.398 175.900 -0.011 0.000 0.995 43 Y CA -0.000 58.087 58.100 -0.021 0.000 1.201 43 Y CB 0.985 39.430 38.460 -0.025 0.000 1.151 43 Y HN 0.411 nan 8.280 nan 0.000 0.517 44 M N 2.864 122.517 119.600 0.088 0.000 2.383 44 M HA 0.584 5.064 4.480 -0.000 0.000 0.325 44 M C 0.259 176.596 176.300 0.061 0.000 1.092 44 M CA -0.606 54.730 55.300 0.059 0.000 0.961 44 M CB 2.152 34.764 32.600 0.019 0.000 1.672 44 M HN 0.780 nan 8.290 nan 0.000 0.438 45 G N 0.648 109.479 108.800 0.052 0.000 2.454 45 G HA2 0.313 4.273 3.960 -0.000 0.000 0.329 45 G HA3 0.313 4.273 3.960 -0.000 0.000 0.329 45 G C 0.193 175.110 174.900 0.028 0.000 1.177 45 G CA -0.598 44.527 45.100 0.042 0.000 0.951 45 G HN 0.740 nan 8.290 nan 0.000 0.485 46 N N 0.171 118.885 118.700 0.024 0.000 2.272 46 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 46 N C 1.308 176.827 175.510 0.016 0.000 1.014 46 N CA 0.957 54.017 53.050 0.017 0.000 0.870 46 N CB 0.029 38.525 38.487 0.015 0.000 0.975 46 N HN 0.605 nan 8.380 nan 0.000 0.433 47 N N -0.436 118.274 118.700 0.017 0.000 2.313 47 N HA 0.200 4.940 4.740 -0.000 0.000 0.207 47 N C 0.737 176.258 175.510 0.018 0.000 1.141 47 N CA 0.328 53.388 53.050 0.016 0.000 0.830 47 N CB 0.615 39.110 38.487 0.014 0.000 1.008 47 N HN 0.145 nan 8.380 nan 0.000 0.481 48 G N 0.841 109.653 108.800 0.020 0.000 2.143 48 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.249 48 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.249 48 G C -0.279 174.637 174.900 0.027 0.000 0.981 48 G CA -0.190 44.924 45.100 0.022 0.000 0.665 48 G HN 0.381 nan 8.290 nan 0.000 0.528 49 E N 0.505 120.723 120.200 0.029 0.000 2.437 49 E HA 0.464 4.814 4.350 -0.000 0.000 0.263 49 E C 0.417 177.044 176.600 0.046 0.000 1.030 49 E CA 0.512 56.932 56.400 0.034 0.000 0.934 49 E CB 0.773 30.492 29.700 0.032 0.000 0.943 49 E HN 0.509 nan 8.360 nan 0.000 0.444 50 E N 2.262 122.492 120.200 0.050 0.000 2.292 50 E HA 0.429 4.778 4.350 -0.000 0.000 0.272 50 E C -1.386 175.256 176.600 0.071 0.000 0.881 50 E CA -0.574 55.866 56.400 0.067 0.000 0.754 50 E CB 0.950 30.685 29.700 0.058 0.000 1.201 50 E HN 0.383 nan 8.360 nan 0.000 0.425 51 L N 2.748 124.032 121.223 0.102 0.000 2.333 51 L HA 0.659 4.999 4.340 -0.000 0.000 0.263 51 L C -0.420 176.504 176.870 0.090 0.000 1.014 51 L CA -0.890 53.987 54.840 0.061 0.000 0.820 51 L CB 2.218 44.255 42.059 -0.036 0.000 1.352 51 L HN 0.399 nan 8.230 nan 0.000 0.421 52 K N 0.693 121.087 120.400 -0.009 0.000 2.502 52 K HA 0.804 5.124 4.320 -0.000 0.000 0.257 52 K C -1.673 174.741 176.600 -0.311 0.000 0.938 52 K CA -0.621 55.589 56.287 -0.129 0.000 0.819 52 K CB 2.498 34.858 32.500 -0.234 0.000 1.333 52 K HN 0.685 nan 8.250 nan 0.000 0.434 53 A N 3.389 125.993 122.820 -0.360 0.000 2.288 53 A HA 0.706 5.026 4.320 -0.000 0.000 0.320 53 A C -1.288 176.012 177.584 -0.473 0.000 1.217 53 A CA -0.515 51.342 52.037 -0.299 0.000 0.840 53 A CB 0.067 18.993 19.000 -0.123 0.000 1.179 53 A HN 0.525 nan 8.150 nan 0.000 0.504 54 F N 0.644 120.609 119.950 0.025 0.000 2.523 54 F HA 0.456 4.982 4.527 -0.000 0.000 0.329 54 F C 0.539 176.356 175.800 0.027 0.000 1.061 54 F CA -0.616 57.401 58.000 0.029 0.000 0.967 54 F CB 2.084 41.099 39.000 0.025 0.000 1.218 54 F HN 0.663 nan 8.300 nan 0.000 0.480 55 N N -0.022 118.820 118.700 0.237 0.000 2.408 55 N HA 0.350 5.090 4.740 -0.000 0.000 0.280 55 N C 0.754 176.345 175.510 0.136 0.000 1.002 55 N CA -0.575 52.561 53.050 0.144 0.000 0.907 55 N CB 1.645 40.198 38.487 0.110 0.000 1.161 55 N HN 0.540 nan 8.380 nan 0.000 0.488 56 V N 2.180 122.158 119.914 0.107 0.000 2.469 56 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 56 V C 2.216 178.377 176.094 0.112 0.000 1.064 56 V CA 1.443 63.801 62.300 0.097 0.000 1.066 56 V CB -0.678 31.190 31.823 0.074 0.000 0.667 56 V HN 0.729 nan 8.190 nan 0.000 0.461 57 R N 0.445 121.004 120.500 0.098 0.000 2.105 57 R HA -0.183 4.156 4.340 -0.000 0.000 0.239 57 R C 2.089 178.480 176.300 0.151 0.000 1.135 57 R CA 2.174 58.339 56.100 0.108 0.000 0.967 57 R CB -0.439 29.912 30.300 0.085 0.000 0.861 57 R HN 0.615 nan 8.270 nan 0.000 0.442 58 D N -0.723 119.754 120.400 0.129 0.000 2.117 58 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 58 D C 1.744 178.108 176.300 0.108 0.000 0.987 58 D CA 1.522 55.592 54.000 0.117 0.000 0.829 58 D CB -0.615 40.251 40.800 0.111 0.000 0.961 58 D HN 0.478 nan 8.370 nan 0.000 0.460 59 G N -0.069 108.793 108.800 0.104 0.000 2.476 59 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.218 59 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.218 59 G C 1.634 176.588 174.900 0.091 0.000 1.164 59 G CA 0.929 46.072 45.100 0.071 0.000 0.768 59 G HN 0.316 nan 8.290 nan 0.000 0.560 60 Y N 1.877 122.190 120.300 0.023 0.000 2.165 60 Y HA -0.066 4.484 4.550 -0.000 0.000 0.286 60 Y C 2.837 178.753 175.900 0.027 0.000 1.155 60 Y CA 1.772 59.887 58.100 0.024 0.000 1.164 60 Y CB -0.497 37.981 38.460 0.031 0.000 0.978 60 Y HN 0.147 nan 8.280 nan 0.000 0.513 61 G N 0.386 109.295 108.800 0.183 0.000 2.446 61 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 61 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 61 G C 1.707 176.608 174.900 0.000 0.000 1.168 61 G CA 1.449 46.608 45.100 0.099 0.000 0.771 61 G HN 0.499 nan 8.290 nan 0.000 0.551 62 I N 0.070 120.640 120.570 0.001 0.000 2.226 62 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 62 I C 2.977 179.059 176.117 -0.058 0.000 1.100 62 I CA 0.707 61.995 61.300 -0.020 0.000 1.374 62 I CB -0.137 37.855 38.000 -0.014 0.000 1.057 62 I HN 0.010 nan 8.210 nan 0.000 0.413 63 R N 0.215 120.658 120.500 -0.096 0.000 2.096 63 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 63 R C 2.350 178.547 176.300 -0.171 0.000 1.127 63 R CA 1.282 57.302 56.100 -0.135 0.000 0.968 63 R CB -1.349 28.852 30.300 -0.165 0.000 0.861 63 R HN 0.419 nan 8.270 nan 0.000 0.440 64 C N 0.260 119.419 119.300 -0.235 0.000 2.432 64 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 64 C C 2.919 177.855 174.990 -0.090 0.000 1.249 64 C CA 0.822 59.723 59.018 -0.195 0.000 1.725 64 C CB -1.107 26.515 27.740 -0.196 0.000 2.028 64 C HN 0.562 nan 8.230 nan 0.000 0.477 65 A N 0.339 123.124 122.820 -0.058 0.000 1.865 65 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 65 A C 2.101 179.670 177.584 -0.025 0.000 1.191 65 A CA 1.653 53.674 52.037 -0.026 0.000 0.623 65 A CB -0.782 18.211 19.000 -0.011 0.000 0.826 65 A HN 0.610 nan 8.150 nan 0.000 0.444 66 L N -0.068 121.137 121.223 -0.030 0.000 2.127 66 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 66 L C 2.508 179.362 176.870 -0.026 0.000 1.089 66 L CA 1.707 56.535 54.840 -0.021 0.000 0.757 66 L CB -0.592 41.453 42.059 -0.025 0.000 0.899 66 L HN 0.675 nan 8.230 nan 0.000 0.434 67 T N -6.007 108.521 114.554 -0.043 0.000 3.122 67 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 67 T C 0.968 175.649 174.700 -0.031 0.000 1.067 67 T CA 0.038 62.114 62.100 -0.040 0.000 0.966 67 T CB 0.238 69.072 68.868 -0.057 0.000 1.002 67 T HN 0.064 nan 8.240 nan 0.000 0.542 68 S N 1.686 117.370 115.700 -0.026 0.000 2.809 68 S HA 0.299 4.769 4.470 -0.000 0.000 0.248 68 S C -0.027 174.568 174.600 -0.008 0.000 1.071 68 S CA -0.372 57.818 58.200 -0.016 0.000 1.059 68 S CB -0.105 63.084 63.200 -0.017 0.000 0.923 68 S HN 0.559 nan 8.310 nan 0.000 0.516 69 D N 1.315 121.712 120.400 -0.005 0.000 2.870 69 D HA -0.178 4.462 4.640 -0.000 0.000 0.228 69 D C -0.639 175.664 176.300 0.004 0.000 1.147 69 D CA 0.696 54.697 54.000 0.001 0.000 0.757 69 D CB -1.445 39.356 40.800 0.001 0.000 1.091 69 D HN 0.535 nan 8.370 nan 0.000 0.429 70 I N 0.775 121.348 120.570 0.004 0.000 2.389 70 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 70 I C 0.711 176.839 176.117 0.017 0.000 0.999 70 I CA -0.953 60.352 61.300 0.009 0.000 1.129 70 I CB 1.542 39.546 38.000 0.006 0.000 1.288 70 I HN -0.113 nan 8.210 nan 0.000 0.444 71 E N 4.818 125.033 120.200 0.024 0.000 2.373 71 E HA 0.368 4.718 4.350 -0.000 0.000 0.263 71 E C -0.852 175.777 176.600 0.048 0.000 1.073 71 E CA -0.228 56.201 56.400 0.048 0.000 0.894 71 E CB 2.226 31.948 29.700 0.037 0.000 1.008 71 E HN 0.217 nan 8.360 nan 0.000 0.420 72 V N 1.412 121.376 119.914 0.083 0.000 2.540 72 V HA 0.663 4.783 4.120 -0.000 0.000 0.302 72 V C -0.161 176.009 176.094 0.127 0.000 1.035 72 V CA -0.675 61.667 62.300 0.071 0.000 0.873 72 V CB 1.602 33.449 31.823 0.041 0.000 0.992 72 V HN 0.751 nan 8.190 nan 0.000 0.428 73 A N 5.275 128.156 122.820 0.102 0.000 2.469 73 A HA 0.960 5.280 4.320 -0.000 0.000 0.299 73 A C -1.148 176.509 177.584 0.122 0.000 1.098 73 A CA -0.622 51.516 52.037 0.168 0.000 0.737 73 A CB 1.530 20.646 19.000 0.193 0.000 1.312 73 A HN 0.725 nan 8.150 nan 0.000 0.414 74 I N 1.252 121.928 120.570 0.177 0.000 2.498 74 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 74 I C -1.202 175.054 176.117 0.231 0.000 1.032 74 I CA -0.312 61.069 61.300 0.134 0.000 1.073 74 I CB 1.888 39.942 38.000 0.089 0.000 1.251 74 I HN 0.477 nan 8.210 nan 0.000 0.426 75 I N 4.853 125.522 120.570 0.166 0.000 2.468 75 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 75 I C -0.395 175.815 176.117 0.154 0.000 1.039 75 I CA -0.261 61.158 61.300 0.199 0.000 1.074 75 I CB 2.176 40.282 38.000 0.177 0.000 1.228 75 I HN 0.452 nan 8.210 nan 0.000 0.436 76 T N 2.766 117.410 114.554 0.150 0.000 2.909 76 T HA 0.490 4.840 4.350 -0.000 0.000 0.299 76 T C 0.923 175.688 174.700 0.108 0.000 1.073 76 T CA -0.194 61.978 62.100 0.121 0.000 0.999 76 T CB 1.799 70.735 68.868 0.114 0.000 1.098 76 T HN 0.717 nan 8.240 nan 0.000 0.477 77 G N 2.583 111.436 108.800 0.089 0.000 2.511 77 G HA2 0.097 4.057 3.960 -0.000 0.000 0.217 77 G HA3 0.097 4.057 3.960 -0.000 0.000 0.217 77 G C 0.764 175.702 174.900 0.064 0.000 1.133 77 G CA 0.184 45.327 45.100 0.071 0.000 0.792 77 G HN 0.621 nan 8.290 nan 0.000 0.539 78 R N -0.423 120.116 120.500 0.066 0.000 2.541 78 R HA 0.584 4.923 4.340 -0.000 0.000 0.263 78 R C -0.469 175.871 176.300 0.067 0.000 1.112 78 R CA -0.397 55.739 56.100 0.059 0.000 1.170 78 R CB 0.714 31.046 30.300 0.054 0.000 1.167 78 R HN 0.026 nan 8.270 nan 0.000 0.582 79 K N 0.266 120.701 120.400 0.059 0.000 2.565 79 K HA 0.542 4.862 4.320 -0.000 0.000 0.249 79 K C -2.098 174.535 176.600 0.055 0.000 0.958 79 K CA -0.404 55.919 56.287 0.059 0.000 0.806 79 K CB 1.902 34.432 32.500 0.051 0.000 1.194 79 K HN 0.700 nan 8.250 nan 0.000 0.434 80 A N 3.418 126.276 122.820 0.062 0.000 2.517 80 A HA 0.285 4.605 4.320 -0.000 0.000 0.297 80 A C 0.014 177.634 177.584 0.060 0.000 1.050 80 A CA -0.706 51.369 52.037 0.063 0.000 0.694 80 A CB 1.717 20.764 19.000 0.078 0.000 1.277 80 A HN 0.806 nan 8.150 nan 0.000 0.400 81 K N 1.680 122.109 120.400 0.047 0.000 2.113 81 K HA -0.196 4.123 4.320 -0.000 0.000 0.208 81 K C 1.642 178.271 176.600 0.048 0.000 1.047 81 K CA 2.730 59.039 56.287 0.037 0.000 0.928 81 K CB -0.755 31.762 32.500 0.028 0.000 0.716 81 K HN 1.006 nan 8.250 nan 0.000 0.446 82 L N -1.582 119.686 121.223 0.076 0.000 2.127 82 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 82 L C 1.850 178.796 176.870 0.127 0.000 1.089 82 L CA 1.509 56.415 54.840 0.110 0.000 0.757 82 L CB -1.006 41.142 42.059 0.149 0.000 0.899 82 L HN -0.057 nan 8.230 nan 0.000 0.434 83 V N 0.327 120.322 119.914 0.135 0.000 2.379 83 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 83 V C 2.660 178.753 176.094 -0.001 0.000 1.044 83 V CA 1.888 64.253 62.300 0.108 0.000 1.036 83 V CB -0.750 31.161 31.823 0.146 0.000 0.664 83 V HN 0.531 nan 8.190 nan 0.000 0.453 84 E N 0.248 120.451 120.200 0.006 0.000 2.070 84 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 84 E C 1.940 178.513 176.600 -0.046 0.000 1.004 84 E CA 1.653 58.038 56.400 -0.025 0.000 0.805 84 E CB -0.263 29.428 29.700 -0.015 0.000 0.744 84 E HN 0.599 nan 8.360 nan 0.000 0.451 85 D N 0.262 120.644 120.400 -0.031 0.000 2.097 85 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 85 D C 1.983 178.226 176.300 -0.095 0.000 0.989 85 D CA 0.952 54.927 54.000 -0.042 0.000 0.827 85 D CB -0.217 40.578 40.800 -0.008 0.000 0.966 85 D HN -0.047 nan 8.370 nan 0.000 0.456 86 R N 0.765 121.167 120.500 -0.163 0.000 2.073 86 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 86 R C 2.221 178.363 176.300 -0.265 0.000 1.134 86 R CA 1.283 57.176 56.100 -0.345 0.000 0.952 86 R CB -1.086 28.690 30.300 -0.873 0.000 0.850 86 R HN 0.180 nan 8.270 nan 0.000 0.433 87 C N -0.132 119.049 119.300 -0.198 0.000 2.413 87 C HA -0.053 4.407 4.460 -0.000 0.000 0.276 87 C C 2.774 177.699 174.990 -0.108 0.000 1.248 87 C CA 0.892 59.829 59.018 -0.135 0.000 1.742 87 C CB -1.354 26.328 27.740 -0.097 0.000 2.017 87 C HN 0.680 nan 8.230 nan 0.000 0.481 88 A N 0.172 122.935 122.820 -0.094 0.000 1.908 88 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 88 A C 2.179 179.720 177.584 -0.072 0.000 1.181 88 A CA 2.579 54.571 52.037 -0.075 0.000 0.627 88 A CB -1.184 17.780 19.000 -0.060 0.000 0.818 88 A HN 0.579 nan 8.150 nan 0.000 0.445 89 T N 0.442 114.947 114.554 -0.082 0.000 2.665 89 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 89 T C 1.590 176.249 174.700 -0.069 0.000 1.035 89 T CA 1.638 63.696 62.100 -0.071 0.000 1.151 89 T CB -0.337 68.482 68.868 -0.083 0.000 0.862 89 T HN 0.376 nan 8.240 nan 0.000 0.438 90 L N 0.088 121.259 121.223 -0.087 0.000 2.558 90 L HA 0.286 4.626 4.340 -0.000 0.000 0.225 90 L C 1.811 178.642 176.870 -0.064 0.000 1.128 90 L CA 0.272 55.067 54.840 -0.075 0.000 0.868 90 L CB -0.347 41.658 42.059 -0.090 0.000 1.006 90 L HN 0.501 nan 8.230 nan 0.000 0.454 91 G N 1.340 110.101 108.800 -0.066 0.000 2.176 91 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 91 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 91 G C 0.131 174.993 174.900 -0.064 0.000 1.024 91 G CA -0.187 44.876 45.100 -0.062 0.000 0.755 91 G HN 0.300 nan 8.290 nan 0.000 0.507 92 I N 1.431 121.960 120.570 -0.068 0.000 2.396 92 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 92 I C 1.673 177.728 176.117 -0.104 0.000 1.056 92 I CA 0.588 61.852 61.300 -0.059 0.000 1.365 92 I CB 1.286 39.260 38.000 -0.044 0.000 1.407 92 I HN 0.266 nan 8.210 nan 0.000 0.509 93 T N 0.204 114.656 114.554 -0.171 0.000 3.044 93 T HA 0.195 4.545 4.350 -0.000 0.000 0.260 93 T C 0.296 174.720 174.700 -0.459 0.000 1.019 93 T CA -0.077 61.836 62.100 -0.312 0.000 0.921 93 T CB -0.279 68.364 68.868 -0.375 0.000 1.053 93 T HN 0.509 nan 8.240 nan 0.000 0.533 94 H N 0.993 120.028 119.070 -0.058 0.000 2.725 94 H HA 0.672 5.228 4.556 -0.000 0.000 0.283 94 H C -1.181 174.091 175.328 -0.093 0.000 1.110 94 H CA -0.788 55.215 56.048 -0.074 0.000 1.289 94 H CB 1.122 30.922 29.762 0.063 0.000 1.400 94 H HN 0.134 nan 8.280 nan 0.000 0.493 95 L N 3.697 124.796 121.223 -0.206 0.000 2.409 95 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 95 L C -1.903 174.778 176.870 -0.314 0.000 0.980 95 L CA -0.720 54.040 54.840 -0.133 0.000 0.826 95 L CB 0.830 42.840 42.059 -0.083 0.000 1.268 95 L HN 0.433 nan 8.230 nan 0.000 0.407 96 Y N 3.608 123.948 120.300 0.066 0.000 2.327 96 Y HA 0.610 5.160 4.550 -0.000 0.000 0.325 96 Y C -0.143 175.794 175.900 0.062 0.000 0.999 96 Y CA -0.556 57.583 58.100 0.065 0.000 1.195 96 Y CB 1.725 40.232 38.460 0.078 0.000 1.132 96 Y HN 0.537 nan 8.280 nan 0.000 0.455 97 Q N 0.565 120.465 119.800 0.166 0.000 2.378 97 Q HA 0.571 4.911 4.340 -0.000 0.000 0.276 97 Q C 0.519 176.584 176.000 0.109 0.000 1.083 97 Q CA -0.696 55.181 55.803 0.123 0.000 0.856 97 Q CB 2.259 31.047 28.738 0.083 0.000 1.383 97 Q HN 0.964 nan 8.270 nan 0.000 0.458 98 G N 1.198 110.050 108.800 0.088 0.000 2.225 98 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 98 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 98 G C -0.153 174.791 174.900 0.074 0.000 1.024 98 G CA 0.730 45.873 45.100 0.071 0.000 0.784 98 G HN 0.413 nan 8.290 nan 0.000 0.507 99 Q N -0.161 119.691 119.800 0.086 0.000 2.425 99 Q HA 0.696 5.036 4.340 -0.000 0.000 0.254 99 Q C 1.004 177.041 176.000 0.062 0.000 1.032 99 Q CA -0.097 55.753 55.803 0.078 0.000 0.798 99 Q CB 1.147 29.946 28.738 0.101 0.000 1.210 99 Q HN 0.084 nan 8.270 nan 0.000 0.491 100 S N 2.564 118.291 115.700 0.045 0.000 2.535 100 S HA 0.111 4.581 4.470 -0.000 0.000 0.214 100 S C 0.070 174.682 174.600 0.020 0.000 0.980 100 S CA -0.097 58.123 58.200 0.033 0.000 0.907 100 S CB 0.082 63.298 63.200 0.028 0.000 0.790 100 S HN 0.581 nan 8.310 nan 0.000 0.510 101 N N 1.794 120.505 118.700 0.017 0.000 2.707 101 N HA 0.215 4.954 4.740 -0.000 0.000 0.235 101 N C 0.439 175.948 175.510 -0.001 0.000 1.028 101 N CA -0.234 52.817 53.050 0.002 0.000 0.906 101 N CB 0.457 38.944 38.487 0.000 0.000 1.131 101 N HN 0.004 nan 8.380 nan 0.000 0.509 102 K N 2.253 122.646 120.400 -0.012 0.000 2.439 102 K HA 0.043 4.363 4.320 -0.000 0.000 0.197 102 K C 1.161 177.753 176.600 -0.014 0.000 1.041 102 K CA 0.528 56.810 56.287 -0.008 0.000 0.970 102 K CB 0.309 32.812 32.500 0.004 0.000 0.773 102 K HN 0.508 nan 8.250 nan 0.000 0.479 103 L N 0.745 121.958 121.223 -0.017 0.000 2.217 103 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 103 L C 2.153 179.061 176.870 0.062 0.000 1.107 103 L CA 0.787 55.660 54.840 0.054 0.000 0.783 103 L CB -0.350 41.718 42.059 0.015 0.000 0.919 103 L HN 0.136 nan 8.230 nan 0.000 0.442 104 I N -0.028 120.542 120.570 0.000 0.000 2.142 104 I HA -0.308 3.861 4.170 -0.000 0.000 0.240 104 I C 2.808 178.865 176.117 -0.099 0.000 1.078 104 I CA 1.422 62.705 61.300 -0.028 0.000 1.343 104 I CB -0.504 37.489 38.000 -0.012 0.000 1.046 104 I HN 0.196 nan 8.210 nan 0.000 0.405 105 A N 0.530 123.233 122.820 -0.195 0.000 1.898 105 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 105 A C 2.308 179.648 177.584 -0.407 0.000 1.181 105 A CA 1.359 53.042 52.037 -0.591 0.000 0.620 105 A CB -1.086 17.373 19.000 -0.902 0.000 0.819 105 A HN 0.486 nan 8.150 nan 0.000 0.442 106 F N 1.338 121.116 119.950 -0.288 0.000 2.065 106 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 106 F C 2.549 178.266 175.800 -0.138 0.000 1.112 106 F CA 2.151 60.049 58.000 -0.170 0.000 1.212 106 F CB -0.194 38.729 39.000 -0.128 0.000 0.975 106 F HN 0.222 nan 8.300 nan 0.000 0.476 107 S N -0.241 115.280 115.700 -0.297 0.000 2.370 107 S HA -0.278 4.192 4.470 -0.000 0.000 0.226 107 S C 1.563 176.010 174.600 -0.256 0.000 1.033 107 S CA 1.652 59.642 58.200 -0.349 0.000 1.011 107 S CB -0.626 62.480 63.200 -0.157 0.000 0.852 107 S HN 0.613 nan 8.310 nan 0.000 0.457 108 D N 0.987 121.285 120.400 -0.171 0.000 2.144 108 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 108 D C 1.797 178.059 176.300 -0.064 0.000 0.984 108 D CA 0.832 54.787 54.000 -0.075 0.000 0.834 108 D CB -0.167 40.640 40.800 0.012 0.000 0.955 108 D HN 0.294 nan 8.370 nan 0.000 0.465 109 L N -0.204 120.943 121.223 -0.128 0.000 2.056 109 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 109 L C 2.530 179.299 176.870 -0.169 0.000 1.078 109 L CA 0.597 55.371 54.840 -0.110 0.000 0.749 109 L CB -0.355 41.646 42.059 -0.096 0.000 0.901 109 L HN 0.173 nan 8.230 nan 0.000 0.433 110 L N -0.036 121.018 121.223 -0.283 0.000 2.043 110 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 110 L C 3.173 179.945 176.870 -0.164 0.000 1.075 110 L CA 1.916 56.594 54.840 -0.270 0.000 0.752 110 L CB -1.206 40.599 42.059 -0.423 0.000 0.891 110 L HN 0.406 nan 8.230 nan 0.000 0.432 111 E N 0.881 120.996 120.200 -0.141 0.000 2.047 111 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 111 E C 2.143 178.712 176.600 -0.051 0.000 0.987 111 E CA 1.571 57.922 56.400 -0.083 0.000 0.799 111 E CB -0.492 29.169 29.700 -0.066 0.000 0.752 111 E HN 0.494 nan 8.360 nan 0.000 0.449 112 K N -0.520 119.858 120.400 -0.037 0.000 2.057 112 K HA 0.064 4.384 4.320 -0.000 0.000 0.207 112 K C 2.174 178.765 176.600 -0.016 0.000 1.049 112 K CA 1.375 57.660 56.287 -0.002 0.000 0.931 112 K CB -0.132 32.394 32.500 0.043 0.000 0.714 112 K HN 0.304 nan 8.250 nan 0.000 0.440 113 L N -0.145 121.045 121.223 -0.054 0.000 2.567 113 L HA 0.170 4.510 4.340 -0.000 0.000 0.225 113 L C 0.419 177.264 176.870 -0.041 0.000 1.119 113 L CA -0.026 54.783 54.840 -0.051 0.000 0.871 113 L CB -0.076 41.931 42.059 -0.087 0.000 1.036 113 L HN 0.163 nan 8.230 nan 0.000 0.459 114 A N 1.367 124.158 122.820 -0.048 0.000 2.667 114 A HA -0.228 4.092 4.320 -0.000 0.000 0.298 114 A C -0.114 177.443 177.584 -0.046 0.000 1.483 114 A CA 0.739 52.750 52.037 -0.043 0.000 0.738 114 A CB -2.059 16.925 19.000 -0.027 0.000 1.067 114 A HN 0.428 nan 8.150 nan 0.000 0.451 115 I N -0.925 119.607 120.570 -0.064 0.000 2.892 115 I HA 0.758 4.928 4.170 -0.000 0.000 0.306 115 I C 0.364 176.442 176.117 -0.065 0.000 1.078 115 I CA -0.531 60.736 61.300 -0.055 0.000 1.032 115 I CB 2.057 40.025 38.000 -0.053 0.000 1.229 115 I HN 0.784 nan 8.210 nan 0.000 0.435 116 A N 6.235 129.032 122.820 -0.037 0.000 2.304 116 A HA 0.586 4.906 4.320 -0.000 0.000 0.301 116 A C -2.146 175.439 177.584 0.002 0.000 1.132 116 A CA -1.502 50.518 52.037 -0.028 0.000 0.819 116 A CB 0.444 19.438 19.000 -0.010 0.000 1.094 116 A HN 0.600 nan 8.150 nan 0.000 0.492 117 P HA -0.264 nan 4.420 nan 0.000 0.217 117 P C 1.179 178.543 177.300 0.106 0.000 1.151 117 P CA 2.015 65.206 63.100 0.151 0.000 0.849 117 P CB 0.095 31.906 31.700 0.185 0.000 0.787 118 E N -0.990 119.243 120.200 0.056 0.000 2.338 118 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 118 E C 1.028 177.650 176.600 0.038 0.000 1.007 118 E CA 0.824 57.247 56.400 0.040 0.000 0.849 118 E CB -0.807 28.907 29.700 0.024 0.000 0.774 118 E HN 0.253 nan 8.360 nan 0.000 0.506 119 N N 0.997 119.720 118.700 0.038 0.000 2.383 119 N HA 0.064 4.803 4.740 -0.000 0.000 0.192 119 N C -0.665 174.874 175.510 0.049 0.000 1.141 119 N CA 0.199 53.268 53.050 0.031 0.000 0.851 119 N CB 1.131 39.627 38.487 0.015 0.000 0.976 119 N HN 0.027 nan 8.380 nan 0.000 0.465 120 V N 0.804 120.767 119.914 0.082 0.000 2.459 120 V HA 0.655 4.775 4.120 -0.000 0.000 0.295 120 V C 0.012 176.167 176.094 0.102 0.000 1.029 120 V CA -1.144 61.227 62.300 0.117 0.000 0.874 120 V CB 1.600 33.563 31.823 0.234 0.000 0.985 120 V HN 0.088 nan 8.190 nan 0.000 0.438 121 A N 4.226 127.103 122.820 0.094 0.000 2.325 121 A HA 0.841 5.161 4.320 -0.000 0.000 0.333 121 A C -1.457 176.209 177.584 0.137 0.000 1.155 121 A CA -0.541 51.554 52.037 0.096 0.000 0.814 121 A CB 1.064 20.100 19.000 0.060 0.000 1.206 121 A HN 0.896 nan 8.150 nan 0.000 0.482 122 Y N 1.489 121.793 120.300 0.006 0.000 2.421 122 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 122 Y C -1.120 174.797 175.900 0.028 0.000 0.996 122 Y CA -0.666 57.432 58.100 -0.002 0.000 1.046 122 Y CB 2.087 40.504 38.460 -0.072 0.000 1.226 122 Y HN 0.489 nan 8.280 nan 0.000 0.445 123 V N 6.101 125.926 119.914 -0.149 0.000 2.357 123 V HA 0.795 4.915 4.120 -0.000 0.000 0.284 123 V C 0.225 176.310 176.094 -0.015 0.000 1.018 123 V CA -0.112 62.185 62.300 -0.005 0.000 0.841 123 V CB 0.740 32.542 31.823 -0.035 0.000 0.991 123 V HN 0.942 nan 8.190 nan 0.000 0.437 124 G N 2.522 111.460 108.800 0.231 0.000 3.042 124 G HA2 0.687 4.647 3.960 -0.000 0.000 0.278 124 G HA3 0.687 4.647 3.960 -0.000 0.000 0.278 124 G C -0.314 174.682 174.900 0.160 0.000 1.371 124 G CA 0.120 45.379 45.100 0.266 0.000 1.009 124 G HN 0.626 nan 8.290 nan 0.000 0.523 125 D N -1.674 118.811 120.400 0.141 0.000 2.480 125 D HA 0.137 4.777 4.640 -0.000 0.000 0.276 125 D C -0.750 175.614 176.300 0.107 0.000 1.294 125 D CA 0.048 54.108 54.000 0.101 0.000 0.829 125 D CB 1.023 41.866 40.800 0.073 0.000 1.242 125 D HN 0.235 nan 8.370 nan 0.000 0.513 126 D N -0.242 120.222 120.400 0.106 0.000 2.579 126 D HA 0.343 4.983 4.640 -0.000 0.000 0.257 126 D C 1.426 177.749 176.300 0.038 0.000 1.176 126 D CA -0.663 53.376 54.000 0.065 0.000 0.914 126 D CB 1.868 42.696 40.800 0.046 0.000 1.431 126 D HN -0.166 nan 8.370 nan 0.000 0.454 127 L N 0.933 122.126 121.223 -0.050 0.000 2.127 127 L HA -0.093 4.246 4.340 -0.000 0.000 0.211 127 L C 2.287 179.182 176.870 0.041 0.000 1.089 127 L CA 0.720 55.541 54.840 -0.032 0.000 0.757 127 L CB -0.331 41.649 42.059 -0.131 0.000 0.899 127 L HN 0.471 nan 8.230 nan 0.000 0.434 128 I N 0.138 120.720 120.570 0.020 0.000 2.700 128 I HA -0.282 3.888 4.170 -0.000 0.000 0.261 128 I C 1.807 177.936 176.117 0.021 0.000 1.219 128 I CA 1.501 62.815 61.300 0.023 0.000 1.463 128 I CB -0.319 37.694 38.000 0.023 0.000 1.092 128 I HN 0.227 nan 8.210 nan 0.000 0.452 129 D N -0.741 119.692 120.400 0.055 0.000 2.323 129 D HA -0.183 4.457 4.640 -0.000 0.000 0.209 129 D C 1.732 177.962 176.300 -0.116 0.000 0.973 129 D CA 0.479 54.478 54.000 -0.002 0.000 0.874 129 D CB -0.307 40.606 40.800 0.188 0.000 0.930 129 D HN 0.589 nan 8.370 nan 0.000 0.521 130 W N 2.116 123.311 121.300 -0.174 0.000 2.355 130 W HA -0.118 4.542 4.660 -0.000 0.000 0.309 130 W C -1.203 175.178 176.519 -0.230 0.000 1.206 130 W CA 0.888 58.126 57.345 -0.179 0.000 1.284 130 W CB -0.990 28.402 29.460 -0.113 0.000 1.145 130 W HN -0.002 nan 8.180 nan 0.000 0.502 131 P HA -0.233 nan 4.420 nan 0.000 0.217 131 P C 1.709 178.638 177.300 -0.618 0.000 1.151 131 P CA 2.314 65.133 63.100 -0.468 0.000 0.849 131 P CB -0.258 31.299 31.700 -0.238 0.000 0.787 132 V N -1.619 117.884 119.914 -0.685 0.000 2.346 132 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 132 V C 2.404 177.900 176.094 -0.996 0.000 1.037 132 V CA 1.652 63.387 62.300 -0.942 0.000 1.029 132 V CB -1.123 30.084 31.823 -1.028 0.000 0.663 132 V HN 0.063 nan 8.190 nan 0.000 0.454 133 M N -0.164 118.872 119.600 -0.941 0.000 2.106 133 M HA -0.274 4.206 4.480 -0.000 0.000 0.259 133 M C 2.253 178.062 176.300 -0.818 0.000 1.068 133 M CA 2.063 56.958 55.300 -0.674 0.000 1.100 133 M CB -0.533 31.897 32.600 -0.283 0.000 1.351 133 M HN 0.384 nan 8.290 nan 0.000 0.404 134 E N 0.575 119.954 120.200 -1.368 0.000 2.130 134 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 134 E C 1.505 177.764 176.600 -0.568 0.000 0.998 134 E CA 1.343 57.005 56.400 -1.230 0.000 0.806 134 E CB 0.135 29.093 29.700 -1.236 0.000 0.738 134 E HN 0.508 nan 8.360 nan 0.000 0.459 135 K N 0.110 120.198 120.400 -0.520 0.000 2.352 135 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 135 K C 0.821 177.321 176.600 -0.167 0.000 1.038 135 K CA 0.299 56.413 56.287 -0.288 0.000 1.023 135 K CB 0.860 33.214 32.500 -0.244 0.000 0.840 135 K HN 0.044 nan 8.250 nan 0.000 0.519 136 V N -1.787 117.983 119.914 -0.240 0.000 3.214 136 V HA 0.343 4.462 4.120 -0.000 0.000 0.306 136 V C 1.441 177.526 176.094 -0.015 0.000 1.078 136 V CA -0.202 62.052 62.300 -0.076 0.000 1.077 136 V CB 1.033 32.807 31.823 -0.082 0.000 1.121 136 V HN 0.157 nan 8.190 nan 0.000 0.468 137 G N 0.772 109.592 108.800 0.034 0.000 2.402 137 G HA2 0.005 3.965 3.960 -0.000 0.000 0.216 137 G HA3 0.005 3.965 3.960 -0.000 0.000 0.216 137 G C 0.342 175.264 174.900 0.037 0.000 1.162 137 G CA 1.127 46.247 45.100 0.033 0.000 0.777 137 G HN 0.792 nan 8.290 nan 0.000 0.539 138 L N 1.647 122.899 121.223 0.049 0.000 2.427 138 L HA 0.529 4.869 4.340 -0.000 0.000 0.264 138 L C -0.083 176.845 176.870 0.097 0.000 0.989 138 L CA -0.803 54.077 54.840 0.066 0.000 0.865 138 L CB 1.831 43.921 42.059 0.051 0.000 1.209 138 L HN 0.069 nan 8.230 nan 0.000 0.430 139 S N 3.814 119.582 115.700 0.114 0.000 2.499 139 S HA 0.821 5.291 4.470 -0.000 0.000 0.279 139 S C -0.419 174.302 174.600 0.202 0.000 1.219 139 S CA -0.631 57.663 58.200 0.157 0.000 1.062 139 S CB 1.525 64.817 63.200 0.154 0.000 0.978 139 S HN 0.378 nan 8.310 nan 0.000 0.489 140 V N 2.425 122.468 119.914 0.217 0.000 2.487 140 V HA 0.758 4.878 4.120 -0.000 0.000 0.298 140 V C 0.212 176.402 176.094 0.160 0.000 1.028 140 V CA -0.748 61.670 62.300 0.196 0.000 0.860 140 V CB 1.300 33.243 31.823 0.200 0.000 0.991 140 V HN 1.177 nan 8.190 nan 0.000 0.427 141 A N 4.497 127.373 122.820 0.093 0.000 2.292 141 A HA 0.801 5.121 4.320 -0.000 0.000 0.319 141 A C -0.023 177.557 177.584 -0.007 0.000 1.206 141 A CA -0.539 51.532 52.037 0.057 0.000 0.835 141 A CB 1.270 20.289 19.000 0.031 0.000 1.164 141 A HN 1.353 nan 8.150 nan 0.000 0.505 142 V N 0.771 120.690 119.914 0.008 0.000 2.963 142 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 142 V C 1.465 177.532 176.094 -0.045 0.000 1.077 142 V CA 0.280 62.567 62.300 -0.021 0.000 1.124 142 V CB 0.121 31.946 31.823 0.003 0.000 0.987 142 V HN 1.461 nan 8.190 nan 0.000 0.487 143 A N 2.555 125.336 122.820 -0.064 0.000 1.958 143 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 143 A C 1.474 179.030 177.584 -0.046 0.000 1.178 143 A CA 2.143 54.140 52.037 -0.066 0.000 0.642 143 A CB -0.843 18.125 19.000 -0.055 0.000 0.816 143 A HN 1.225 nan 8.150 nan 0.000 0.453 144 D N -0.980 119.402 120.400 -0.029 0.000 2.525 144 D HA 0.503 5.143 4.640 -0.000 0.000 0.229 144 D C 0.409 176.701 176.300 -0.014 0.000 1.202 144 D CA 0.267 54.252 54.000 -0.026 0.000 0.828 144 D CB -0.746 40.042 40.800 -0.019 0.000 1.008 144 D HN 0.414 nan 8.370 nan 0.000 0.493 145 A N 0.621 123.438 122.820 -0.004 0.000 2.475 145 A HA 0.032 4.352 4.320 -0.000 0.000 0.239 145 A C 0.514 178.117 177.584 0.030 0.000 1.087 145 A CA -0.241 51.813 52.037 0.029 0.000 0.779 145 A CB -0.131 18.891 19.000 0.036 0.000 1.036 145 A HN 0.521 nan 8.150 nan 0.000 0.506 146 H N 1.187 120.247 119.070 -0.016 0.000 3.094 146 H HA 0.009 4.565 4.556 -0.000 0.000 0.320 146 H C -1.646 173.656 175.328 -0.044 0.000 1.000 146 H CA -0.711 55.321 56.048 -0.026 0.000 1.413 146 H CB 0.680 30.429 29.762 -0.021 0.000 1.405 146 H HN 0.228 nan 8.280 nan 0.000 0.586 147 P HA -0.146 nan 4.420 nan 0.000 0.218 147 P C 1.649 178.937 177.300 -0.020 0.000 1.146 147 P CA 1.042 64.048 63.100 -0.157 0.000 0.813 147 P CB 0.194 31.753 31.700 -0.235 0.000 0.778 148 L N -2.076 119.262 121.223 0.192 0.000 2.240 148 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 148 L C 2.177 179.020 176.870 -0.044 0.000 1.106 148 L CA 0.576 55.474 54.840 0.097 0.000 0.793 148 L CB -0.542 41.597 42.059 0.134 0.000 0.927 148 L HN 0.005 nan 8.230 nan 0.000 0.446 149 L N -0.218 121.008 121.223 0.005 0.000 2.240 149 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 149 L C 2.243 179.040 176.870 -0.121 0.000 1.106 149 L CA 1.296 56.074 54.840 -0.103 0.000 0.793 149 L CB -0.121 41.941 42.059 0.004 0.000 0.927 149 L HN 0.073 nan 8.230 nan 0.000 0.446 150 I N 0.485 121.014 120.570 -0.068 0.000 2.151 150 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 150 I C -0.317 175.744 176.117 -0.093 0.000 1.080 150 I CA 1.396 62.654 61.300 -0.069 0.000 1.339 150 I CB -1.616 36.347 38.000 -0.062 0.000 1.039 150 I HN 0.293 nan 8.210 nan 0.000 0.409 151 P HA -0.091 nan 4.420 nan 0.000 0.226 151 P C 1.207 178.421 177.300 -0.144 0.000 1.153 151 P CA 1.192 64.224 63.100 -0.113 0.000 0.777 151 P CB -0.078 31.553 31.700 -0.115 0.000 0.794 152 R N -0.579 119.766 120.500 -0.258 0.000 2.200 152 R HA 0.257 4.597 4.340 -0.000 0.000 0.208 152 R C 1.007 177.259 176.300 -0.081 0.000 1.033 152 R CA 0.121 55.974 56.100 -0.412 0.000 1.000 152 R CB -0.270 29.296 30.300 -1.224 0.000 0.906 152 R HN 0.105 nan 8.270 nan 0.000 0.462 153 A N 1.497 124.324 122.820 0.012 0.000 2.388 153 A HA 0.079 4.399 4.320 -0.000 0.000 0.257 153 A C 0.224 177.888 177.584 0.133 0.000 1.095 153 A CA -0.559 51.569 52.037 0.151 0.000 0.791 153 A CB 0.463 19.532 19.000 0.115 0.000 1.029 153 A HN 0.031 nan 8.150 nan 0.000 0.489 154 D N -0.483 120.021 120.400 0.172 0.000 2.133 154 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 154 D C -0.105 176.319 176.300 0.206 0.000 0.997 154 D CA 2.196 56.291 54.000 0.159 0.000 0.840 154 D CB -0.063 40.826 40.800 0.147 0.000 0.947 154 D HN 0.558 nan 8.370 nan 0.000 0.452 155 Y N -0.073 120.259 120.300 0.052 0.000 2.442 155 Y HA 0.393 4.943 4.550 -0.000 0.000 0.344 155 Y C -1.259 174.658 175.900 0.029 0.000 0.976 155 Y CA -1.075 57.045 58.100 0.033 0.000 1.040 155 Y CB 1.637 40.113 38.460 0.026 0.000 1.228 155 Y HN -0.386 nan 8.280 nan 0.000 0.451 156 V N 5.445 125.014 119.914 -0.575 0.000 2.370 156 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 156 V C 0.029 175.581 176.094 -0.903 0.000 1.023 156 V CA -0.667 61.326 62.300 -0.511 0.000 0.857 156 V CB 1.402 33.062 31.823 -0.271 0.000 0.985 156 V HN 0.894 nan 8.190 nan 0.000 0.443 157 T N 2.530 116.750 114.554 -0.558 0.000 2.926 157 T HA 0.207 4.557 4.350 -0.000 0.000 0.307 157 T C 1.036 175.587 174.700 -0.248 0.000 1.059 157 T CA -0.294 61.574 62.100 -0.387 0.000 1.122 157 T CB 0.989 69.776 68.868 -0.135 0.000 0.972 157 T HN 0.508 nan 8.240 nan 0.000 0.545 158 R N 0.746 121.161 120.500 -0.142 0.000 2.115 158 R HA 0.233 4.573 4.340 -0.000 0.000 0.226 158 R C 0.618 176.911 176.300 -0.011 0.000 1.100 158 R CA 0.660 56.738 56.100 -0.037 0.000 0.980 158 R CB -0.244 30.102 30.300 0.077 0.000 0.875 158 R HN 0.614 nan 8.270 nan 0.000 0.445 159 I N 0.732 121.287 120.570 -0.024 0.000 2.440 159 I HA 0.285 4.455 4.170 -0.000 0.000 0.294 159 I C 0.645 176.756 176.117 -0.010 0.000 0.995 159 I CA -1.401 59.904 61.300 0.008 0.000 1.306 159 I CB 0.800 38.819 38.000 0.030 0.000 1.407 159 I HN 0.057 nan 8.210 nan 0.000 0.501 160 A N 4.359 127.182 122.820 0.005 0.000 2.327 160 A HA 0.575 4.895 4.320 -0.000 0.000 0.255 160 A C 0.732 178.322 177.584 0.009 0.000 1.099 160 A CA -0.123 51.914 52.037 0.001 0.000 0.801 160 A CB -0.088 18.915 19.000 0.004 0.000 1.062 160 A HN 0.888 nan 8.150 nan 0.000 0.496 161 G N -1.251 107.555 108.800 0.010 0.000 2.343 161 G HA2 0.509 4.469 3.960 -0.000 0.000 0.254 161 G HA3 0.509 4.469 3.960 -0.000 0.000 0.254 161 G C 1.118 176.032 174.900 0.023 0.000 1.277 161 G CA 0.512 45.623 45.100 0.019 0.000 0.909 161 G HN 2.258 nan 8.290 nan 0.000 0.502 162 G N 2.298 111.119 108.800 0.035 0.000 2.195 162 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 162 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 162 G C 1.257 176.184 174.900 0.045 0.000 0.984 162 G CA 0.408 45.530 45.100 0.037 0.000 0.633 162 G HN 0.695 nan 8.290 nan 0.000 0.525 163 R N -0.040 120.487 120.500 0.044 0.000 2.437 163 R HA 0.447 4.787 4.340 -0.000 0.000 0.257 163 R C 1.598 177.936 176.300 0.063 0.000 0.927 163 R CA 0.977 57.107 56.100 0.049 0.000 1.078 163 R CB 0.658 30.983 30.300 0.040 0.000 1.161 163 R HN 1.388 nan 8.270 nan 0.000 0.529 164 G N 0.045 108.883 108.800 0.063 0.000 2.174 164 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.140 164 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.140 164 G C 0.868 175.790 174.900 0.036 0.000 1.031 164 G CA 0.118 45.263 45.100 0.075 0.000 0.728 164 G HN 0.276 nan 8.290 nan 0.000 0.496 165 A N -0.089 122.739 122.820 0.015 0.000 1.908 165 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 165 A C 2.548 180.125 177.584 -0.011 0.000 1.181 165 A CA 2.619 54.644 52.037 -0.020 0.000 0.627 165 A CB -0.421 18.576 19.000 -0.006 0.000 0.818 165 A HN 1.053 nan 8.150 nan 0.000 0.445 166 V N 0.105 120.032 119.914 0.022 0.000 2.295 166 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 166 V C 2.674 178.788 176.094 0.034 0.000 1.049 166 V CA 2.373 64.690 62.300 0.029 0.000 1.024 166 V CB -0.821 31.029 31.823 0.045 0.000 0.648 166 V HN 0.675 nan 8.190 nan 0.000 0.447 167 R N 0.891 121.426 120.500 0.060 0.000 2.103 167 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 167 R C 2.222 178.561 176.300 0.065 0.000 1.142 167 R CA 2.342 58.502 56.100 0.101 0.000 0.960 167 R CB -0.760 29.634 30.300 0.157 0.000 0.858 167 R HN 0.669 nan 8.270 nan 0.000 0.439 168 E N -0.618 119.531 120.200 -0.085 0.000 2.058 168 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 168 E C 1.737 178.233 176.600 -0.174 0.000 0.997 168 E CA 1.891 58.029 56.400 -0.438 0.000 0.801 168 E CB 0.001 29.269 29.700 -0.719 0.000 0.746 168 E HN 0.244 nan 8.360 nan 0.000 0.450 169 V N 0.556 120.434 119.914 -0.061 0.000 2.295 169 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 169 V C 2.605 178.697 176.094 -0.004 0.000 1.049 169 V CA 1.688 63.980 62.300 -0.013 0.000 1.024 169 V CB -0.573 31.265 31.823 0.024 0.000 0.648 169 V HN 0.547 nan 8.190 nan 0.000 0.447 170 C N 0.198 119.511 119.300 0.021 0.000 2.413 170 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 170 C C 2.546 177.568 174.990 0.054 0.000 1.248 170 C CA 1.013 60.052 59.018 0.036 0.000 1.742 170 C CB -1.115 26.656 27.740 0.052 0.000 2.017 170 C HN 0.597 nan 8.230 nan 0.000 0.481 171 D N 0.440 120.897 120.400 0.094 0.000 2.144 171 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 171 D C 1.911 178.263 176.300 0.086 0.000 0.984 171 D CA 0.879 54.963 54.000 0.141 0.000 0.834 171 D CB -0.517 40.464 40.800 0.301 0.000 0.955 171 D HN 0.357 nan 8.370 nan 0.000 0.465 172 L N 0.731 121.971 121.223 0.029 0.000 1.994 172 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 172 L C 2.220 179.070 176.870 -0.034 0.000 1.071 172 L CA 1.427 56.243 54.840 -0.040 0.000 0.745 172 L CB -0.663 41.296 42.059 -0.166 0.000 0.892 172 L HN -0.002 nan 8.230 nan 0.000 0.431 173 L N -1.217 119.992 121.223 -0.024 0.000 2.012 173 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 173 L C 2.571 179.441 176.870 0.000 0.000 1.073 173 L CA 1.471 56.303 54.840 -0.013 0.000 0.748 173 L CB -0.792 41.264 42.059 -0.004 0.000 0.891 173 L HN 0.310 nan 8.230 nan 0.000 0.431 174 L N -0.679 120.552 121.223 0.013 0.000 2.046 174 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 174 L C 2.592 179.474 176.870 0.019 0.000 1.077 174 L CA 0.795 55.646 54.840 0.019 0.000 0.747 174 L CB -0.492 41.585 42.059 0.031 0.000 0.896 174 L HN 0.225 nan 8.230 nan 0.000 0.432 175 L N 0.343 121.580 121.223 0.024 0.000 2.012 175 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 175 L C 2.598 179.473 176.870 0.007 0.000 1.073 175 L CA 2.078 56.930 54.840 0.020 0.000 0.748 175 L CB -0.698 41.378 42.059 0.027 0.000 0.891 175 L HN 0.155 nan 8.230 nan 0.000 0.431 176 A N -1.428 121.390 122.820 -0.003 0.000 2.070 176 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 176 A C 2.038 179.620 177.584 -0.003 0.000 1.159 176 A CA 1.666 53.697 52.037 -0.009 0.000 0.656 176 A CB -0.449 18.538 19.000 -0.021 0.000 0.800 176 A HN 0.719 nan 8.150 nan 0.000 0.453 177 Q N -1.647 118.153 119.800 0.001 0.000 2.247 177 Q HA 0.307 4.647 4.340 -0.000 0.000 0.204 177 Q C 0.853 176.855 176.000 0.005 0.000 0.872 177 Q CA 0.204 56.008 55.803 0.002 0.000 0.951 177 Q CB 0.412 29.152 28.738 0.002 0.000 1.099 177 Q HN 0.783 nan 8.270 nan 0.000 0.501 178 G N 2.057 110.861 108.800 0.007 0.000 2.198 178 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 178 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 178 G C 0.497 175.403 174.900 0.010 0.000 1.025 178 G CA 0.667 45.772 45.100 0.008 0.000 0.769 178 G HN 0.326 nan 8.290 nan 0.000 0.507 179 K N -1.194 119.213 120.400 0.012 0.000 2.374 179 K HA 0.375 4.694 4.320 -0.000 0.000 0.202 179 K C 2.084 178.695 176.600 0.019 0.000 1.040 179 K CA -0.079 56.215 56.287 0.011 0.000 1.085 179 K CB 0.355 32.859 32.500 0.006 0.000 0.873 179 K HN 0.253 nan 8.250 nan 0.000 0.539 180 L N 1.787 123.026 121.223 0.027 0.000 2.027 180 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 180 L C 1.145 178.043 176.870 0.045 0.000 1.074 180 L CA 2.056 56.921 54.840 0.042 0.000 0.745 180 L CB -0.161 41.926 42.059 0.047 0.000 0.898 180 L HN 0.047 nan 8.230 nan 0.000 0.433 181 D N -0.371 120.049 120.400 0.034 0.000 2.149 181 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 181 D C 1.696 178.017 176.300 0.034 0.000 0.990 181 D CA 1.243 55.263 54.000 0.032 0.000 0.839 181 D CB 0.000 40.813 40.800 0.022 0.000 0.948 181 D HN 0.368 nan 8.370 nan 0.000 0.460 182 E N -0.225 119.991 120.200 0.027 0.000 2.481 182 E HA 0.282 4.632 4.350 -0.000 0.000 0.198 182 E C 0.144 176.755 176.600 0.019 0.000 1.027 182 E CA -0.144 56.270 56.400 0.023 0.000 0.900 182 E CB 0.242 29.950 29.700 0.014 0.000 0.993 182 E HN 0.132 nan 8.360 nan 0.000 0.482 183 A N 1.812 124.645 122.820 0.022 0.000 2.498 183 A HA 0.179 4.499 4.320 -0.000 0.000 0.239 183 A C 0.335 177.913 177.584 -0.011 0.000 1.068 183 A CA 0.316 52.352 52.037 -0.002 0.000 0.766 183 A CB 0.369 19.370 19.000 0.002 0.000 1.003 183 A HN -0.162 nan 8.150 nan 0.000 0.497 184 K N 1.009 121.365 120.400 -0.075 0.000 2.378 184 K HA 0.702 5.022 4.320 -0.000 0.000 0.252 184 K C -0.016 176.418 176.600 -0.277 0.000 0.931 184 K CA -0.096 56.130 56.287 -0.100 0.000 0.794 184 K CB 2.329 34.805 32.500 -0.041 0.000 1.181 184 K HN 0.994 nan 8.250 nan 0.000 0.425 185 G N 1.035 109.561 108.800 -0.457 0.000 2.721 185 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 185 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 185 G C -1.651 173.112 174.900 -0.227 0.000 1.383 185 G CA -0.479 44.259 45.100 -0.604 0.000 0.788 185 G HN 0.299 nan 8.290 nan 0.000 0.500 186 Q N -0.243 119.504 119.800 -0.089 0.000 2.340 186 Q HA 0.602 4.942 4.340 -0.000 0.000 0.268 186 Q C -0.315 175.833 176.000 0.247 0.000 1.031 186 Q CA -0.491 55.387 55.803 0.126 0.000 0.804 186 Q CB 2.116 30.881 28.738 0.045 0.000 1.286 186 Q HN 0.399 nan 8.270 nan 0.000 0.448 187 S N 3.679 119.565 115.700 0.310 0.000 3.530 187 S HA 0.428 4.897 4.470 -0.000 0.000 0.279 187 S C -0.217 174.451 174.600 0.113 0.000 1.280 187 S CA -0.290 58.039 58.200 0.215 0.000 0.946 187 S CB -0.964 62.294 63.200 0.097 0.000 1.501 187 S HN 0.529 nan 8.310 nan 0.000 0.498 188 I N 0.000 120.627 120.570 0.096 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.332 61.300 0.054 0.000 1.566 188 I CB 0.000 38.019 38.000 0.031 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494