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 1q8c_1_A DATA FIRST_RESID 12 DATA SEQUENCE LTRTQRRIAV VEFIFSLLFF LPKEAEVIQA DFLEYDTKER QLNEWQKLIV DATA SEQUENCE KAFSENIFSF QKKIEEQQLK NQLEIQTXXX XXXXXKIDLL TTAVVLCALS DATA SEQUENCE EQKAHNTDKP LLISEALLIM DHYSQGAEKK QTHALLDKLL 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.838 176.870 -0.054 0.000 1.165 12 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 12 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 13 T N -2.713 111.808 114.554 -0.054 0.000 2.899 13 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 13 T C 0.996 175.637 174.700 -0.098 0.000 1.004 13 T CA -0.759 61.295 62.100 -0.077 0.000 1.043 13 T CB 1.714 70.547 68.868 -0.058 0.000 1.013 13 T HN 0.559 nan 8.240 nan 0.000 0.518 14 R N 0.543 120.947 120.500 -0.161 0.000 2.105 14 R HA -0.095 4.244 4.340 -0.000 0.000 0.239 14 R C 2.436 178.703 176.300 -0.055 0.000 1.135 14 R CA 1.711 57.676 56.100 -0.225 0.000 0.967 14 R CB -1.302 28.792 30.300 -0.343 0.000 0.861 14 R HN 0.800 nan 8.270 nan 0.000 0.442 15 T N 1.333 115.864 114.554 -0.038 0.000 2.708 15 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 15 T C 1.887 176.582 174.700 -0.008 0.000 1.037 15 T CA 1.273 63.369 62.100 -0.007 0.000 1.146 15 T CB -0.123 68.730 68.868 -0.026 0.000 0.865 15 T HN 0.380 nan 8.240 nan 0.000 0.435 16 Q N 0.483 120.269 119.800 -0.024 0.000 2.135 16 Q HA -0.099 4.240 4.340 -0.000 0.000 0.204 16 Q C 2.646 178.672 176.000 0.044 0.000 0.981 16 Q CA 1.168 56.958 55.803 -0.021 0.000 0.856 16 Q CB -0.163 28.564 28.738 -0.019 0.000 0.902 16 Q HN 0.491 nan 8.270 nan 0.000 0.425 17 R N 0.354 120.907 120.500 0.088 0.000 2.092 17 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 17 R C 2.221 178.685 176.300 0.274 0.000 1.119 17 R CA 0.877 57.096 56.100 0.199 0.000 0.970 17 R CB -0.298 30.152 30.300 0.249 0.000 0.864 17 R HN 0.229 nan 8.270 nan 0.000 0.440 18 R N 0.777 121.432 120.500 0.259 0.000 2.081 18 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 18 R C 2.399 178.790 176.300 0.152 0.000 1.131 18 R CA 1.353 57.586 56.100 0.221 0.000 0.960 18 R CB -0.429 29.987 30.300 0.193 0.000 0.856 18 R HN 0.200 nan 8.270 nan 0.000 0.436 19 I N 0.637 121.260 120.570 0.089 0.000 2.208 19 I HA -0.298 3.871 4.170 -0.000 0.000 0.245 19 I C 2.592 178.822 176.117 0.188 0.000 1.097 19 I CA 1.312 62.650 61.300 0.065 0.000 1.363 19 I CB -0.409 37.484 38.000 -0.178 0.000 1.051 19 I HN 0.221 nan 8.210 nan 0.000 0.413 20 A N 0.274 123.221 122.820 0.211 0.000 1.940 20 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 20 A C 2.404 180.251 177.584 0.438 0.000 1.176 20 A CA 1.815 54.055 52.037 0.339 0.000 0.631 20 A CB -0.846 18.331 19.000 0.294 0.000 0.814 20 A HN 0.269 nan 8.150 nan 0.000 0.446 21 V N -0.664 119.437 119.914 0.312 0.000 2.323 21 V HA -0.189 3.930 4.120 -0.000 0.000 0.244 21 V C 2.543 178.728 176.094 0.151 0.000 1.041 21 V CA 1.732 64.152 62.300 0.200 0.000 1.025 21 V CB -0.800 31.057 31.823 0.056 0.000 0.656 21 V HN 0.352 nan 8.190 nan 0.000 0.451 22 V N -0.196 119.803 119.914 0.143 0.000 2.287 22 V HA -0.258 3.861 4.120 -0.000 0.000 0.248 22 V C 2.709 178.899 176.094 0.160 0.000 1.053 22 V CA 2.119 64.482 62.300 0.105 0.000 1.027 22 V CB -0.596 31.309 31.823 0.137 0.000 0.646 22 V HN 0.500 nan 8.190 nan 0.000 0.447 23 E N -0.554 119.819 120.200 0.288 0.000 2.110 23 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 23 E C 1.943 178.753 176.600 0.351 0.000 0.988 23 E CA 1.268 57.894 56.400 0.377 0.000 0.804 23 E CB -0.396 29.596 29.700 0.486 0.000 0.745 23 E HN 0.599 nan 8.360 nan 0.000 0.458 24 F N 1.048 121.035 119.950 0.063 0.000 2.075 24 F HA -0.161 4.365 4.527 -0.000 0.000 0.297 24 F C 2.203 177.897 175.800 -0.177 0.000 1.113 24 F CA 1.358 59.184 58.000 -0.289 0.000 1.218 24 F CB -0.492 38.252 39.000 -0.428 0.000 0.984 24 F HN -0.053 nan 8.300 nan 0.000 0.472 25 I N -0.675 119.709 120.570 -0.309 0.000 2.163 25 I HA -0.333 3.836 4.170 -0.000 0.000 0.243 25 I C 2.401 178.399 176.117 -0.199 0.000 1.085 25 I CA 1.627 62.630 61.300 -0.496 0.000 1.347 25 I CB -0.733 36.961 38.000 -0.511 0.000 1.044 25 I HN 0.212 nan 8.210 nan 0.000 0.408 26 F N 2.221 122.070 119.950 -0.169 0.000 2.087 26 F HA -0.343 4.184 4.527 -0.000 0.000 0.299 26 F C 2.843 178.695 175.800 0.087 0.000 1.100 26 F CA 1.891 59.849 58.000 -0.071 0.000 1.226 26 F CB -0.722 38.268 39.000 -0.017 0.000 0.983 26 F HN 0.179 nan 8.300 nan 0.000 0.479 27 S N -0.217 115.469 115.700 -0.023 0.000 2.447 27 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 27 S C 2.027 176.684 174.600 0.094 0.000 1.006 27 S CA 1.281 59.488 58.200 0.012 0.000 0.957 27 S CB -0.906 62.325 63.200 0.052 0.000 0.773 27 S HN 0.501 nan 8.310 nan 0.000 0.507 28 L N 0.318 121.487 121.223 -0.090 0.000 2.307 28 L HA 0.250 4.590 4.340 -0.000 0.000 0.211 28 L C 2.196 179.075 176.870 0.014 0.000 1.099 28 L CA 0.421 55.247 54.840 -0.024 0.000 0.816 28 L CB -0.385 41.566 42.059 -0.180 0.000 0.952 28 L HN 0.287 nan 8.230 nan 0.000 0.455 29 L N -1.082 120.055 121.223 -0.145 0.000 2.456 29 L HA -0.152 4.187 4.340 -0.000 0.000 0.224 29 L C 2.002 178.616 176.870 -0.426 0.000 1.148 29 L CA 0.959 55.640 54.840 -0.265 0.000 0.825 29 L CB -0.372 41.490 42.059 -0.329 0.000 0.937 29 L HN 0.193 nan 8.230 nan 0.000 0.450 30 F N -1.288 118.416 119.950 -0.410 0.000 2.558 30 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 30 F C 0.946 176.173 175.800 -0.955 0.000 1.119 30 F CA 0.713 58.252 58.000 -0.768 0.000 1.451 30 F CB 0.055 38.367 39.000 -1.147 0.000 1.091 30 F HN -0.039 nan 8.300 nan 0.000 0.563 31 F N -0.311 119.675 119.950 0.060 0.000 2.733 31 F HA 0.286 4.813 4.527 -0.000 0.000 0.380 31 F C 0.128 175.929 175.800 0.002 0.000 1.324 31 F CA -0.631 57.386 58.000 0.029 0.000 1.178 31 F CB -0.138 38.878 39.000 0.027 0.000 1.093 31 F HN -0.321 nan 8.300 nan 0.000 0.512 32 L N 2.612 123.882 121.223 0.077 0.000 2.456 32 L HA 0.459 4.798 4.340 -0.000 0.000 0.257 32 L C -1.628 175.270 176.870 0.046 0.000 1.162 32 L CA -1.362 53.509 54.840 0.052 0.000 0.808 32 L CB 0.827 42.887 42.059 0.002 0.000 1.136 32 L HN 0.047 nan 8.230 nan 0.000 0.466 33 P HA 0.480 nan 4.420 nan 0.000 0.287 33 P C -1.539 175.782 177.300 0.036 0.000 1.279 33 P CA -0.746 62.373 63.100 0.032 0.000 0.867 33 P CB 2.090 33.812 31.700 0.037 0.000 1.127 34 K N 0.402 120.816 120.400 0.024 0.000 2.385 34 K HA 0.335 4.655 4.320 -0.000 0.000 0.248 34 K C -0.166 176.438 176.600 0.007 0.000 0.955 34 K CA -0.830 55.474 56.287 0.027 0.000 0.816 34 K CB 1.644 34.173 32.500 0.047 0.000 1.250 34 K HN 0.372 nan 8.250 nan 0.000 0.434 35 E N 0.850 121.056 120.200 0.009 0.000 2.398 35 E HA -0.005 4.344 4.350 -0.000 0.000 0.263 35 E C 0.821 177.422 176.600 0.001 0.000 1.046 35 E CA 0.139 56.536 56.400 -0.004 0.000 0.908 35 E CB 1.096 30.796 29.700 -0.000 0.000 0.963 35 E HN 0.797 nan 8.360 nan 0.000 0.431 36 A N 3.813 126.621 122.820 -0.021 0.000 1.892 36 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 36 A C 1.806 179.406 177.584 0.026 0.000 1.188 36 A CA 1.885 53.910 52.037 -0.018 0.000 0.631 36 A CB -0.366 18.606 19.000 -0.048 0.000 0.822 36 A HN 0.691 nan 8.150 nan 0.000 0.447 37 E N -0.597 119.618 120.200 0.024 0.000 2.208 37 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 37 E C 1.973 178.614 176.600 0.068 0.000 0.988 37 E CA 0.936 57.362 56.400 0.043 0.000 0.828 37 E CB -0.201 29.516 29.700 0.028 0.000 0.763 37 E HN 0.430 nan 8.360 nan 0.000 0.478 38 V N 1.468 121.421 119.914 0.064 0.000 2.343 38 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 38 V C 2.209 178.385 176.094 0.137 0.000 1.051 38 V CA 1.542 63.892 62.300 0.083 0.000 1.036 38 V CB -0.342 31.517 31.823 0.060 0.000 0.654 38 V HN 0.250 nan 8.190 nan 0.000 0.451 39 I N -0.425 120.238 120.570 0.156 0.000 2.179 39 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 39 I C 2.684 179.002 176.117 0.336 0.000 1.088 39 I CA 1.561 63.022 61.300 0.268 0.000 1.357 39 I CB -0.436 37.724 38.000 0.266 0.000 1.051 39 I HN 0.350 nan 8.210 nan 0.000 0.409 40 Q N 0.630 120.560 119.800 0.217 0.000 2.061 40 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 40 Q C 2.438 178.558 176.000 0.201 0.000 0.984 40 Q CA 1.960 57.875 55.803 0.186 0.000 0.846 40 Q CB -0.384 28.424 28.738 0.116 0.000 0.902 40 Q HN 0.608 nan 8.270 nan 0.000 0.421 41 A N 1.078 123.995 122.820 0.162 0.000 1.969 41 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 41 A C 1.480 179.167 177.584 0.173 0.000 1.169 41 A CA 1.567 53.687 52.037 0.139 0.000 0.635 41 A CB -0.292 18.767 19.000 0.099 0.000 0.810 41 A HN 0.220 nan 8.150 nan 0.000 0.445 42 D N -0.970 119.574 120.400 0.240 0.000 2.144 42 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 42 D C 1.487 178.010 176.300 0.373 0.000 0.984 42 D CA 0.938 55.125 54.000 0.311 0.000 0.834 42 D CB -0.399 40.630 40.800 0.381 0.000 0.955 42 D HN 0.399 nan 8.370 nan 0.000 0.465 43 F N 1.311 121.302 119.950 0.068 0.000 2.161 43 F HA -0.109 4.417 4.527 -0.000 0.000 0.300 43 F C 2.031 177.778 175.800 -0.088 0.000 1.089 43 F CA 0.946 58.720 58.000 -0.376 0.000 1.282 43 F CB -0.374 38.305 39.000 -0.535 0.000 1.010 43 F HN -0.070 nan 8.300 nan 0.000 0.485 44 L N -0.395 120.846 121.223 0.029 0.000 2.046 44 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 44 L C 2.212 179.067 176.870 -0.025 0.000 1.077 44 L CA 1.677 56.490 54.840 -0.046 0.000 0.747 44 L CB -0.922 41.149 42.059 0.020 0.000 0.896 44 L HN 0.144 nan 8.230 nan 0.000 0.432 45 E N -0.814 119.423 120.200 0.061 0.000 2.347 45 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 45 E C 1.776 178.439 176.600 0.106 0.000 1.008 45 E CA 0.682 57.128 56.400 0.076 0.000 0.852 45 E CB 0.008 29.774 29.700 0.109 0.000 0.783 45 E HN 0.452 nan 8.360 nan 0.000 0.505 46 Y N 1.846 122.122 120.300 -0.040 0.000 2.561 46 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 46 Y C 0.599 176.419 175.900 -0.132 0.000 1.141 46 Y CA 0.263 58.343 58.100 -0.034 0.000 1.303 46 Y CB 0.073 38.511 38.460 -0.037 0.000 1.015 46 Y HN -0.155 nan 8.280 nan 0.000 0.547 47 D N 0.677 120.963 120.400 -0.189 0.000 2.399 47 D HA 0.233 4.873 4.640 -0.000 0.000 0.241 47 D C -0.096 176.092 176.300 -0.187 0.000 1.133 47 D CA 0.765 54.620 54.000 -0.243 0.000 0.890 47 D CB 0.828 41.507 40.800 -0.202 0.000 1.201 47 D HN 0.297 nan 8.370 nan 0.000 0.432 48 T N -0.802 113.645 114.554 -0.178 0.000 2.816 48 T HA 0.347 4.697 4.350 -0.000 0.000 0.299 48 T C 0.871 175.516 174.700 -0.093 0.000 1.230 48 T CA -0.879 61.146 62.100 -0.125 0.000 1.007 48 T CB 1.122 69.907 68.868 -0.137 0.000 1.289 48 T HN 0.141 nan 8.240 nan 0.000 0.508 49 K N 0.955 121.314 120.400 -0.067 0.000 2.052 49 K HA -0.184 4.136 4.320 -0.000 0.000 0.215 49 K C 1.935 178.506 176.600 -0.048 0.000 1.053 49 K CA 2.308 58.565 56.287 -0.049 0.000 0.934 49 K CB -0.457 32.020 32.500 -0.038 0.000 0.717 49 K HN 0.753 nan 8.250 nan 0.000 0.450 50 E N -0.028 120.140 120.200 -0.053 0.000 2.152 50 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 50 E C 2.131 178.703 176.600 -0.046 0.000 0.983 50 E CA 0.623 56.998 56.400 -0.043 0.000 0.818 50 E CB 0.016 29.694 29.700 -0.038 0.000 0.758 50 E HN 0.255 nan 8.360 nan 0.000 0.467 51 R N 0.539 120.995 120.500 -0.074 0.000 2.127 51 R HA 0.006 4.346 4.340 -0.000 0.000 0.217 51 R C 0.331 176.600 176.300 -0.052 0.000 1.074 51 R CA 0.339 56.397 56.100 -0.070 0.000 0.991 51 R CB 0.066 30.282 30.300 -0.140 0.000 0.895 51 R HN 0.091 nan 8.270 nan 0.000 0.450 52 Q N 0.925 120.687 119.800 -0.064 0.000 2.423 52 Q HA -0.180 4.160 4.340 -0.000 0.000 0.332 52 Q C -1.048 174.932 176.000 -0.034 0.000 1.355 52 Q CA -0.052 55.725 55.803 -0.044 0.000 0.947 52 Q CB -1.377 27.347 28.738 -0.024 0.000 1.189 52 Q HN 0.097 nan 8.270 nan 0.000 0.418 53 L N 2.040 123.216 121.223 -0.079 0.000 2.559 53 L HA 0.043 4.383 4.340 -0.000 0.000 0.274 53 L C 0.943 177.816 176.870 0.005 0.000 1.205 53 L CA 0.868 55.664 54.840 -0.073 0.000 0.907 53 L CB -0.032 41.850 42.059 -0.295 0.000 1.153 53 L HN 0.452 nan 8.230 nan 0.000 0.490 54 N N 2.273 121.034 118.700 0.101 0.000 2.592 54 N HA 0.225 4.965 4.740 -0.000 0.000 0.292 54 N C 0.438 176.064 175.510 0.194 0.000 1.260 54 N CA -0.623 52.505 53.050 0.130 0.000 0.910 54 N CB 0.538 39.105 38.487 0.133 0.000 1.257 54 N HN 0.327 nan 8.380 nan 0.000 0.569 55 E N -0.480 119.830 120.200 0.184 0.000 2.153 55 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 55 E C 1.290 178.055 176.600 0.275 0.000 0.988 55 E CA 0.736 57.254 56.400 0.196 0.000 0.811 55 E CB -0.352 29.441 29.700 0.156 0.000 0.746 55 E HN 0.731 nan 8.360 nan 0.000 0.466 56 W N 2.200 123.580 121.300 0.133 0.000 2.335 56 W HA -0.229 4.431 4.660 -0.000 0.000 0.311 56 W C 2.174 178.856 176.519 0.272 0.000 1.213 56 W CA 2.069 59.508 57.345 0.158 0.000 1.274 56 W CB -0.156 29.290 29.460 -0.022 0.000 1.148 56 W HN 0.093 nan 8.180 nan 0.000 0.498 57 Q N -0.172 119.838 119.800 0.351 0.000 2.119 57 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 57 Q C 2.102 178.199 176.000 0.162 0.000 0.972 57 Q CA 1.695 57.642 55.803 0.241 0.000 0.847 57 Q CB -0.326 28.683 28.738 0.452 0.000 0.903 57 Q HN 0.286 nan 8.270 nan 0.000 0.433 58 K N 0.333 120.905 120.400 0.288 0.000 2.209 58 K HA -0.069 4.250 4.320 -0.000 0.000 0.204 58 K C 1.909 178.528 176.600 0.031 0.000 1.048 58 K CA 0.653 57.075 56.287 0.225 0.000 0.940 58 K CB 0.047 32.695 32.500 0.246 0.000 0.729 58 K HN 0.182 nan 8.250 nan 0.000 0.451 59 L N 0.796 122.018 121.223 -0.001 0.000 2.179 59 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 59 L C 2.033 178.772 176.870 -0.219 0.000 1.096 59 L CA 1.127 55.897 54.840 -0.117 0.000 0.779 59 L CB -0.163 41.792 42.059 -0.174 0.000 0.922 59 L HN 0.228 nan 8.230 nan 0.000 0.443 60 I N -0.981 119.442 120.570 -0.246 0.000 2.179 60 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 60 I C 2.400 178.445 176.117 -0.120 0.000 1.088 60 I CA 0.948 62.113 61.300 -0.226 0.000 1.357 60 I CB -0.231 37.608 38.000 -0.268 0.000 1.051 60 I HN 0.001 nan 8.210 nan 0.000 0.409 61 V N 1.054 120.837 119.914 -0.220 0.000 2.626 61 V HA -0.266 3.853 4.120 -0.000 0.000 0.252 61 V C 2.471 178.583 176.094 0.029 0.000 1.067 61 V CA 1.795 63.975 62.300 -0.200 0.000 1.081 61 V CB -0.670 30.689 31.823 -0.772 0.000 0.686 61 V HN 0.425 nan 8.190 nan 0.000 0.468 62 K N 0.689 121.074 120.400 -0.024 0.000 2.025 62 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 62 K C 2.192 178.791 176.600 -0.001 0.000 1.049 62 K CA 1.476 57.763 56.287 0.001 0.000 0.933 62 K CB -0.359 32.130 32.500 -0.018 0.000 0.714 62 K HN 0.371 nan 8.250 nan 0.000 0.438 63 A N 0.800 123.617 122.820 -0.004 0.000 1.902 63 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 63 A C 2.038 179.659 177.584 0.062 0.000 1.181 63 A CA 1.445 53.491 52.037 0.016 0.000 0.623 63 A CB -0.902 18.118 19.000 0.034 0.000 0.818 63 A HN 0.570 nan 8.150 nan 0.000 0.443 64 F N 2.210 122.176 119.950 0.026 0.000 2.095 64 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 64 F C 2.688 178.470 175.800 -0.030 0.000 1.104 64 F CA 2.241 60.281 58.000 0.068 0.000 1.232 64 F CB -0.527 38.504 39.000 0.052 0.000 0.987 64 F HN 0.307 nan 8.300 nan 0.000 0.475 65 S N -0.551 115.060 115.700 -0.148 0.000 2.399 65 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 65 S C 1.663 176.104 174.600 -0.265 0.000 1.022 65 S CA 1.502 59.559 58.200 -0.237 0.000 0.983 65 S CB -0.732 62.473 63.200 0.008 0.000 0.803 65 S HN 0.700 nan 8.310 nan 0.000 0.480 66 E N 0.785 120.850 120.200 -0.225 0.000 2.447 66 E HA 0.192 4.542 4.350 -0.000 0.000 0.195 66 E C 0.573 176.991 176.600 -0.303 0.000 1.028 66 E CA 0.068 56.342 56.400 -0.209 0.000 0.876 66 E CB 0.116 29.731 29.700 -0.141 0.000 0.885 66 E HN 0.559 nan 8.360 nan 0.000 0.500 67 N N 0.453 118.864 118.700 -0.481 0.000 2.194 67 N HA 0.096 4.836 4.740 -0.000 0.000 0.231 67 N C 1.249 176.300 175.510 -0.765 0.000 1.247 67 N CA 0.075 52.685 53.050 -0.733 0.000 0.884 67 N CB 0.970 38.696 38.487 -1.267 0.000 1.146 67 N HN 0.135 nan 8.380 nan 0.000 0.516 68 I N 0.079 120.327 120.570 -0.536 0.000 2.226 68 I HA -0.208 3.961 4.170 -0.000 0.000 0.245 68 I C 1.972 177.988 176.117 -0.168 0.000 1.100 68 I CA 1.204 62.264 61.300 -0.399 0.000 1.374 68 I CB -0.033 37.619 38.000 -0.579 0.000 1.057 68 I HN -0.064 nan 8.210 nan 0.000 0.413 69 F N 0.940 120.747 119.950 -0.239 0.000 2.126 69 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 69 F C 2.569 178.305 175.800 -0.107 0.000 1.096 69 F CA 2.186 60.099 58.000 -0.146 0.000 1.255 69 F CB -0.191 38.728 39.000 -0.134 0.000 0.997 69 F HN 0.084 nan 8.300 nan 0.000 0.479 70 S N 0.111 115.855 115.700 0.072 0.000 2.357 70 S HA -0.118 4.352 4.470 -0.000 0.000 0.221 70 S C 1.964 176.641 174.600 0.128 0.000 1.031 70 S CA 1.155 59.395 58.200 0.067 0.000 0.982 70 S CB -0.837 62.354 63.200 -0.014 0.000 0.853 70 S HN 0.392 nan 8.310 nan 0.000 0.458 71 F N 2.137 122.072 119.950 -0.025 0.000 2.095 71 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 71 F C 3.014 178.779 175.800 -0.058 0.000 1.104 71 F CA 0.701 58.685 58.000 -0.028 0.000 1.232 71 F CB -0.303 38.694 39.000 -0.006 0.000 0.987 71 F HN 0.209 nan 8.300 nan 0.000 0.475 72 Q N 0.471 120.322 119.800 0.086 0.000 2.124 72 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 72 Q C 2.002 177.943 176.000 -0.099 0.000 0.977 72 Q CA 1.322 57.096 55.803 -0.047 0.000 0.850 72 Q CB -0.357 28.283 28.738 -0.164 0.000 0.901 72 Q HN 0.269 nan 8.270 nan 0.000 0.429 73 K N 1.221 121.547 120.400 -0.123 0.000 2.002 73 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 73 K C 1.981 178.556 176.600 -0.042 0.000 1.048 73 K CA 1.349 57.576 56.287 -0.100 0.000 0.930 73 K CB -0.097 32.367 32.500 -0.060 0.000 0.714 73 K HN 0.040 nan 8.250 nan 0.000 0.438 74 K N 0.060 120.465 120.400 0.007 0.000 2.074 74 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 74 K C 2.096 178.661 176.600 -0.059 0.000 1.048 74 K CA 1.776 58.062 56.287 -0.002 0.000 0.926 74 K CB -0.311 32.217 32.500 0.047 0.000 0.713 74 K HN 0.100 nan 8.250 nan 0.000 0.444 75 I N 0.882 121.420 120.570 -0.054 0.000 2.090 75 I HA -0.311 3.859 4.170 -0.000 0.000 0.236 75 I C 2.487 178.538 176.117 -0.110 0.000 1.064 75 I CA 1.347 62.589 61.300 -0.097 0.000 1.324 75 I CB -0.332 37.646 38.000 -0.037 0.000 1.044 75 I HN 0.259 nan 8.210 nan 0.000 0.399 76 E N 0.709 120.859 120.200 -0.083 0.000 2.149 76 E HA -0.343 4.006 4.350 -0.000 0.000 0.215 76 E C 1.910 178.462 176.600 -0.079 0.000 1.055 76 E CA 2.383 58.735 56.400 -0.080 0.000 0.870 76 E CB -0.065 29.583 29.700 -0.087 0.000 0.764 76 E HN 0.563 nan 8.360 nan 0.000 0.463 77 E N -0.812 119.340 120.200 -0.078 0.000 2.385 77 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 77 E C 1.987 178.534 176.600 -0.088 0.000 1.013 77 E CA 0.263 56.623 56.400 -0.068 0.000 0.866 77 E CB 0.094 29.766 29.700 -0.048 0.000 0.832 77 E HN 0.093 nan 8.360 nan 0.000 0.500 78 Q N 1.257 120.972 119.800 -0.141 0.000 2.062 78 Q HA -0.097 4.243 4.340 -0.000 0.000 0.196 78 Q C 1.920 177.809 176.000 -0.184 0.000 0.967 78 Q CA 1.478 57.165 55.803 -0.194 0.000 0.832 78 Q CB 0.062 28.593 28.738 -0.345 0.000 0.899 78 Q HN 0.252 nan 8.270 nan 0.000 0.442 79 Q N -0.159 119.525 119.800 -0.193 0.000 2.029 79 Q HA -0.225 4.114 4.340 -0.000 0.000 0.209 79 Q C 2.102 178.071 176.000 -0.051 0.000 0.999 79 Q CA 1.993 57.741 55.803 -0.091 0.000 0.857 79 Q CB -0.577 28.128 28.738 -0.056 0.000 0.926 79 Q HN 0.473 nan 8.270 nan 0.000 0.415 80 L N 0.375 121.567 121.223 -0.053 0.000 2.012 80 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 80 L C 2.139 178.991 176.870 -0.030 0.000 1.073 80 L CA 2.180 56.999 54.840 -0.035 0.000 0.748 80 L CB -0.678 41.360 42.059 -0.035 0.000 0.891 80 L HN -0.021 nan 8.230 nan 0.000 0.431 81 K N 0.094 120.470 120.400 -0.040 0.000 2.360 81 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 81 K C 0.066 176.654 176.600 -0.020 0.000 1.046 81 K CA 0.572 56.841 56.287 -0.030 0.000 0.945 81 K CB -0.247 32.230 32.500 -0.038 0.000 0.750 81 K HN 0.465 nan 8.250 nan 0.000 0.464 82 N N 2.481 121.170 118.700 -0.019 0.000 2.605 82 N HA 0.006 4.746 4.740 -0.000 0.000 0.258 82 N C -0.949 174.561 175.510 0.000 0.000 1.156 82 N CA 0.394 53.444 53.050 -0.000 0.000 1.008 82 N CB 1.151 39.648 38.487 0.017 0.000 1.354 82 N HN 0.234 nan 8.380 nan 0.000 0.509 83 Q N 1.414 121.214 119.800 -0.001 0.000 2.632 83 Q HA 0.292 4.632 4.340 -0.000 0.000 0.352 83 Q C -0.386 175.615 176.000 0.001 0.000 0.821 83 Q CA -0.183 55.620 55.803 -0.001 0.000 1.060 83 Q CB 0.711 29.447 28.738 -0.004 0.000 1.429 83 Q HN 0.424 nan 8.270 nan 0.000 0.391 84 L N -0.439 120.786 121.223 0.003 0.000 2.475 84 L HA 0.250 4.590 4.340 -0.000 0.000 0.253 84 L C 0.899 177.771 176.870 0.003 0.000 1.198 84 L CA -0.173 54.669 54.840 0.004 0.000 0.814 84 L CB 0.616 42.679 42.059 0.006 0.000 1.134 84 L HN 0.193 nan 8.230 nan 0.000 0.478 85 E N 0.171 120.373 120.200 0.003 0.000 2.280 85 E HA 0.275 4.625 4.350 -0.000 0.000 0.197 85 E C -0.278 176.324 176.600 0.003 0.000 0.913 85 E CA 0.373 56.774 56.400 0.002 0.000 0.995 85 E CB 0.355 30.056 29.700 0.002 0.000 0.991 85 E HN 0.477 nan 8.360 nan 0.000 0.484 86 I N -1.392 119.179 120.570 0.003 0.000 3.580 86 I HA 0.451 4.621 4.170 -0.000 0.000 0.296 86 I C -0.496 175.623 176.117 0.004 0.000 1.146 86 I CA -0.904 60.398 61.300 0.003 0.000 1.051 86 I CB 0.962 38.964 38.000 0.003 0.000 1.364 86 I HN -0.325 nan 8.210 nan 0.000 0.482 87 Q N 1.058 120.860 119.800 0.004 0.000 3.214 87 Q HA 0.371 4.711 4.340 -0.000 0.000 0.277 87 Q C -1.312 174.690 176.000 0.004 0.000 0.737 87 Q CA 0.029 55.834 55.803 0.005 0.000 0.971 87 Q CB 1.108 29.849 28.738 0.006 0.000 1.528 87 Q HN 0.868 nan 8.270 nan 0.000 0.375 98 I N 3.128 123.699 120.570 0.000 0.000 2.710 98 I HA -0.014 4.155 4.170 -0.000 0.000 0.286 98 I C 0.331 176.442 176.117 -0.011 0.000 1.181 98 I CA 0.438 61.741 61.300 0.003 0.000 1.430 98 I CB 0.359 38.371 38.000 0.020 0.000 1.367 98 I HN 0.719 nan 8.210 nan 0.000 0.577 99 D N 6.224 126.616 120.400 -0.014 0.000 2.423 99 D HA 0.078 4.718 4.640 -0.000 0.000 0.255 99 D C 0.779 177.064 176.300 -0.026 0.000 1.174 99 D CA -0.380 53.609 54.000 -0.018 0.000 1.008 99 D CB 1.381 42.172 40.800 -0.014 0.000 1.101 99 D HN 0.582 nan 8.370 nan 0.000 0.516 100 L N 0.303 121.519 121.223 -0.012 0.000 2.179 100 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 100 L C 2.350 179.260 176.870 0.067 0.000 1.096 100 L CA 0.281 55.121 54.840 -0.001 0.000 0.779 100 L CB -0.284 41.715 42.059 -0.100 0.000 0.922 100 L HN 0.400 nan 8.230 nan 0.000 0.443 101 L N 0.011 121.193 121.223 -0.068 0.000 2.056 101 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 101 L C 2.712 179.458 176.870 -0.207 0.000 1.078 101 L CA 2.500 57.112 54.840 -0.380 0.000 0.749 101 L CB -0.824 40.835 42.059 -0.668 0.000 0.901 101 L HN 0.378 nan 8.230 nan 0.000 0.433 102 T N -4.907 109.573 114.554 -0.122 0.000 2.788 102 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 102 T C 1.774 176.451 174.700 -0.037 0.000 1.044 102 T CA 1.748 63.806 62.100 -0.070 0.000 1.139 102 T CB -1.077 67.765 68.868 -0.043 0.000 0.867 102 T HN 0.362 nan 8.240 nan 0.000 0.454 103 T N 2.117 116.656 114.554 -0.024 0.000 2.746 103 T HA 0.111 4.461 4.350 -0.000 0.000 0.267 103 T C 2.474 177.178 174.700 0.006 0.000 1.039 103 T CA 1.298 63.398 62.100 -0.000 0.000 1.142 103 T CB -0.836 68.027 68.868 -0.010 0.000 0.866 103 T HN 0.618 nan 8.240 nan 0.000 0.444 104 A N 0.913 123.731 122.820 -0.003 0.000 1.933 104 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 104 A C 2.571 180.140 177.584 -0.025 0.000 1.175 104 A CA 1.207 53.242 52.037 -0.003 0.000 0.628 104 A CB -0.950 18.071 19.000 0.035 0.000 0.814 104 A HN 0.358 nan 8.150 nan 0.000 0.444 105 V N -0.470 119.422 119.914 -0.037 0.000 2.343 105 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 105 V C 2.561 178.647 176.094 -0.014 0.000 1.051 105 V CA 2.001 64.291 62.300 -0.017 0.000 1.036 105 V CB -0.689 31.125 31.823 -0.015 0.000 0.654 105 V HN 0.376 nan 8.190 nan 0.000 0.451 106 V N -0.324 119.583 119.914 -0.012 0.000 2.358 106 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 106 V C 2.273 178.348 176.094 -0.032 0.000 1.047 106 V CA 1.763 64.057 62.300 -0.009 0.000 1.035 106 V CB -0.492 31.354 31.823 0.038 0.000 0.658 106 V HN 0.441 nan 8.190 nan 0.000 0.452 107 L N -0.599 120.627 121.223 0.005 0.000 2.191 107 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 107 L C 2.604 179.486 176.870 0.019 0.000 1.103 107 L CA 1.445 56.313 54.840 0.047 0.000 0.769 107 L CB -0.652 41.539 42.059 0.220 0.000 0.908 107 L HN 0.510 nan 8.230 nan 0.000 0.438 108 C N -0.159 119.131 119.300 -0.018 0.000 2.466 108 C HA -0.053 4.407 4.460 -0.000 0.000 0.278 108 C C 3.104 178.070 174.990 -0.039 0.000 1.288 108 C CA 0.702 59.702 59.018 -0.031 0.000 1.722 108 C CB -0.651 27.075 27.740 -0.024 0.000 2.017 108 C HN 0.562 nan 8.230 nan 0.000 0.488 109 A N 0.571 123.362 122.820 -0.049 0.000 1.902 109 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 109 A C 2.200 179.713 177.584 -0.119 0.000 1.181 109 A CA 1.813 53.818 52.037 -0.054 0.000 0.623 109 A CB -0.719 18.256 19.000 -0.043 0.000 0.818 109 A HN 0.672 nan 8.150 nan 0.000 0.443 110 L N -0.421 120.652 121.223 -0.249 0.000 2.046 110 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 110 L C 2.828 179.450 176.870 -0.414 0.000 1.077 110 L CA 1.557 56.080 54.840 -0.529 0.000 0.747 110 L CB -0.515 40.856 42.059 -1.147 0.000 0.896 110 L HN 0.327 nan 8.230 nan 0.000 0.432 111 S N -0.720 114.877 115.700 -0.170 0.000 2.383 111 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 111 S C 1.878 176.485 174.600 0.011 0.000 1.026 111 S CA 1.377 59.659 58.200 0.136 0.000 0.981 111 S CB -0.128 63.204 63.200 0.220 0.000 0.818 111 S HN 0.452 nan 8.310 nan 0.000 0.472 112 E N 1.087 121.262 120.200 -0.041 0.000 2.112 112 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 112 E C 2.177 178.779 176.600 0.004 0.000 0.979 112 E CA 0.624 57.000 56.400 -0.040 0.000 0.814 112 E CB -0.116 29.580 29.700 -0.008 0.000 0.762 112 E HN 0.538 nan 8.360 nan 0.000 0.460 113 Q N 0.548 120.347 119.800 -0.003 0.000 2.124 113 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 113 Q C 1.999 178.011 176.000 0.020 0.000 0.977 113 Q CA 1.657 57.471 55.803 0.019 0.000 0.850 113 Q CB 0.045 28.780 28.738 -0.006 0.000 0.901 113 Q HN -0.037 nan 8.270 nan 0.000 0.429 114 K N 0.116 120.529 120.400 0.020 0.000 2.025 114 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 114 K C 1.688 178.268 176.600 -0.033 0.000 1.049 114 K CA 1.564 57.881 56.287 0.050 0.000 0.933 114 K CB -0.432 32.177 32.500 0.181 0.000 0.714 114 K HN 0.256 nan 8.250 nan 0.000 0.438 115 A N -0.502 122.235 122.820 -0.138 0.000 1.898 115 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 115 A C 1.544 178.871 177.584 -0.428 0.000 1.183 115 A CA 1.361 53.178 52.037 -0.368 0.000 0.622 115 A CB -0.442 18.177 19.000 -0.635 0.000 0.824 115 A HN 0.461 nan 8.150 nan 0.000 0.444 116 H N -1.940 117.109 119.070 -0.035 0.000 2.986 116 H HA 0.175 4.731 4.556 -0.000 0.000 0.267 116 H C -0.123 175.244 175.328 0.066 0.000 1.072 116 H CA 0.262 56.327 56.048 0.027 0.000 1.202 116 H CB 0.034 29.821 29.762 0.042 0.000 1.535 116 H HN 0.632 nan 8.280 nan 0.000 0.522 117 N N 0.764 119.543 118.700 0.133 0.000 2.747 117 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 117 N C -0.538 175.041 175.510 0.115 0.000 1.107 117 N CA 0.734 53.844 53.050 0.100 0.000 0.707 117 N CB -1.203 37.335 38.487 0.085 0.000 1.054 117 N HN 0.134 nan 8.380 nan 0.000 0.555 118 T N 0.483 115.123 114.554 0.144 0.000 2.946 118 T HA -0.031 4.319 4.350 -0.000 0.000 0.311 118 T C 0.404 175.155 174.700 0.085 0.000 1.063 118 T CA 0.065 62.246 62.100 0.135 0.000 1.139 118 T CB 0.653 69.620 68.868 0.166 0.000 0.994 118 T HN 0.082 nan 8.240 nan 0.000 0.547 119 D N 0.928 121.370 120.400 0.069 0.000 2.362 119 D HA 0.105 4.745 4.640 -0.000 0.000 0.242 119 D C 1.195 177.519 176.300 0.040 0.000 1.132 119 D CA -0.371 53.658 54.000 0.048 0.000 0.907 119 D CB 0.865 41.689 40.800 0.039 0.000 1.195 119 D HN 0.492 nan 8.370 nan 0.000 0.429 120 K N 2.281 122.699 120.400 0.029 0.000 2.044 120 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 120 K C -1.054 175.558 176.600 0.019 0.000 1.049 120 K CA 1.417 57.717 56.287 0.021 0.000 0.927 120 K CB -0.544 31.966 32.500 0.017 0.000 0.713 120 K HN 0.326 nan 8.250 nan 0.000 0.443 121 P HA -0.169 nan 4.420 nan 0.000 0.215 121 P C 1.275 178.585 177.300 0.017 0.000 1.153 121 P CA 0.886 63.994 63.100 0.014 0.000 0.853 121 P CB 0.007 31.715 31.700 0.013 0.000 0.788 122 L N -0.988 120.250 121.223 0.025 0.000 2.046 122 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 122 L C 2.221 179.114 176.870 0.037 0.000 1.077 122 L CA 1.730 56.588 54.840 0.030 0.000 0.747 122 L CB -1.398 40.685 42.059 0.040 0.000 0.896 122 L HN -0.136 nan 8.230 nan 0.000 0.432 123 L N -1.115 120.133 121.223 0.041 0.000 2.017 123 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 123 L C 2.503 179.386 176.870 0.021 0.000 1.073 123 L CA 1.616 56.480 54.840 0.040 0.000 0.745 123 L CB -0.472 41.606 42.059 0.032 0.000 0.894 123 L HN 0.259 nan 8.230 nan 0.000 0.432 124 I N -0.473 120.102 120.570 0.009 0.000 2.142 124 I HA -0.307 3.862 4.170 -0.000 0.000 0.240 124 I C 2.839 178.956 176.117 0.000 0.000 1.078 124 I CA 1.609 62.906 61.300 -0.005 0.000 1.343 124 I CB -0.358 37.636 38.000 -0.011 0.000 1.046 124 I HN 0.363 nan 8.210 nan 0.000 0.405 125 S N 0.455 116.159 115.700 0.006 0.000 2.359 125 S HA -0.269 4.200 4.470 -0.000 0.000 0.224 125 S C 1.913 176.520 174.600 0.012 0.000 1.035 125 S CA 1.555 59.759 58.200 0.007 0.000 1.018 125 S CB -0.555 62.650 63.200 0.007 0.000 0.876 125 S HN 0.360 nan 8.310 nan 0.000 0.448 126 E N 1.921 122.133 120.200 0.020 0.000 2.118 126 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 126 E C 2.219 178.837 176.600 0.030 0.000 0.992 126 E CA 1.336 57.754 56.400 0.029 0.000 0.804 126 E CB -0.745 28.983 29.700 0.047 0.000 0.741 126 E HN 0.682 nan 8.360 nan 0.000 0.458 127 A N 0.050 122.884 122.820 0.024 0.000 1.930 127 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 127 A C 2.148 179.746 177.584 0.022 0.000 1.175 127 A CA 1.106 53.156 52.037 0.021 0.000 0.627 127 A CB -0.531 18.468 19.000 -0.002 0.000 0.815 127 A HN 0.266 nan 8.150 nan 0.000 0.443 128 L N -1.240 119.990 121.223 0.011 0.000 2.156 128 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 128 L C 2.434 179.320 176.870 0.027 0.000 1.095 128 L CA 0.483 55.330 54.840 0.011 0.000 0.770 128 L CB -0.446 41.612 42.059 -0.001 0.000 0.914 128 L HN 0.336 nan 8.230 nan 0.000 0.439 129 L N 0.116 121.355 121.223 0.027 0.000 2.093 129 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 129 L C 2.267 179.168 176.870 0.052 0.000 1.085 129 L CA 1.689 56.548 54.840 0.031 0.000 0.755 129 L CB -0.286 41.785 42.059 0.019 0.000 0.904 129 L HN 0.114 nan 8.230 nan 0.000 0.435 130 I N -1.782 118.823 120.570 0.059 0.000 2.353 130 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 130 I C 2.236 178.475 176.117 0.203 0.000 1.119 130 I CA 0.657 62.014 61.300 0.095 0.000 1.417 130 I CB -0.298 37.764 38.000 0.104 0.000 1.078 130 I HN 0.238 nan 8.210 nan 0.000 0.421 131 M N 0.200 119.887 119.600 0.145 0.000 2.117 131 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 131 M C 1.756 178.130 176.300 0.124 0.000 1.065 131 M CA 1.726 57.109 55.300 0.139 0.000 1.114 131 M CB -1.130 31.505 32.600 0.060 0.000 1.361 131 M HN 0.177 nan 8.290 nan 0.000 0.408 132 D N -0.693 119.756 120.400 0.083 0.000 2.117 132 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 132 D C 1.965 178.288 176.300 0.038 0.000 0.987 132 D CA 1.052 55.082 54.000 0.050 0.000 0.829 132 D CB -0.575 40.245 40.800 0.032 0.000 0.961 132 D HN 0.441 nan 8.370 nan 0.000 0.460 133 H N -0.405 118.629 119.070 -0.061 0.000 2.387 133 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 133 H C 0.781 175.974 175.328 -0.226 0.000 1.099 133 H CA 1.186 57.127 56.048 -0.177 0.000 1.315 133 H CB -0.173 29.417 29.762 -0.287 0.000 1.380 133 H HN 0.287 nan 8.280 nan 0.000 0.513 134 Y N 1.486 121.824 120.300 0.064 0.000 2.532 134 Y HA 0.024 4.574 4.550 -0.000 0.000 0.283 134 Y C 1.109 176.982 175.900 -0.044 0.000 1.181 134 Y CA 0.236 58.333 58.100 -0.005 0.000 1.256 134 Y CB 0.185 38.662 38.460 0.028 0.000 1.112 134 Y HN 0.223 nan 8.280 nan 0.000 0.521 135 S N -0.457 115.275 115.700 0.054 0.000 3.317 135 S HA -0.331 4.139 4.470 -0.000 0.000 0.358 135 S C 0.962 175.589 174.600 0.044 0.000 0.945 135 S CA 0.669 58.886 58.200 0.028 0.000 1.279 135 S CB -1.019 62.179 63.200 -0.004 0.000 0.905 135 S HN 0.598 nan 8.310 nan 0.000 0.507 136 Q N 1.195 121.031 119.800 0.059 0.000 2.061 136 Q HA 0.159 4.499 4.340 -0.000 0.000 0.195 136 Q C 2.085 178.096 176.000 0.017 0.000 0.967 136 Q CA 1.162 56.984 55.803 0.032 0.000 0.829 136 Q CB -0.871 27.883 28.738 0.027 0.000 0.900 136 Q HN 1.661 nan 8.270 nan 0.000 0.450 137 G N 0.776 109.587 108.800 0.018 0.000 2.249 137 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.273 137 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.273 137 G C 0.434 175.335 174.900 0.002 0.000 1.036 137 G CA 0.585 45.690 45.100 0.008 0.000 0.824 137 G HN 0.495 nan 8.290 nan 0.000 0.504 138 A N -0.820 122.000 122.820 -0.001 0.000 2.637 138 A HA 0.627 4.947 4.320 -0.000 0.000 0.293 138 A C 1.320 178.893 177.584 -0.018 0.000 1.216 138 A CA 1.014 53.045 52.037 -0.009 0.000 0.956 138 A CB 0.065 19.059 19.000 -0.011 0.000 1.174 138 A HN 0.487 nan 8.150 nan 0.000 0.525 139 E N 0.650 120.841 120.200 -0.015 0.000 2.236 139 E HA -0.256 4.094 4.350 -0.000 0.000 0.205 139 E C 1.260 177.836 176.600 -0.040 0.000 1.028 139 E CA 1.289 57.675 56.400 -0.024 0.000 0.827 139 E CB 0.007 29.699 29.700 -0.013 0.000 0.735 139 E HN 0.313 nan 8.360 nan 0.000 0.470 140 K N 0.735 121.117 120.400 -0.030 0.000 2.362 140 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 140 K C 0.359 176.928 176.600 -0.051 0.000 1.045 140 K CA 0.966 57.234 56.287 -0.031 0.000 0.936 140 K CB -0.044 32.447 32.500 -0.015 0.000 0.747 140 K HN -0.043 nan 8.250 nan 0.000 0.467 141 K N 2.587 122.944 120.400 -0.072 0.000 2.363 141 K HA 0.025 4.345 4.320 -0.000 0.000 0.240 141 K C 0.225 176.677 176.600 -0.246 0.000 1.169 141 K CA -0.306 55.898 56.287 -0.139 0.000 1.131 141 K CB 0.265 32.721 32.500 -0.073 0.000 1.771 141 K HN 0.075 nan 8.250 nan 0.000 0.380 142 Q N -0.211 119.450 119.800 -0.232 0.000 2.681 142 Q HA -0.113 4.227 4.340 -0.000 0.000 0.286 142 Q C -0.530 175.242 176.000 -0.379 0.000 1.231 142 Q CA 1.170 56.838 55.803 -0.226 0.000 1.043 142 Q CB -0.344 28.304 28.738 -0.149 0.000 1.336 142 Q HN 0.329 nan 8.270 nan 0.000 0.516 143 T N 2.014 116.435 114.554 -0.221 0.000 3.820 143 T HA 0.061 4.410 4.350 -0.000 0.000 0.224 143 T C -0.655 173.978 174.700 -0.112 0.000 0.869 143 T CA 0.066 62.060 62.100 -0.177 0.000 0.932 143 T CB -1.024 67.803 68.868 -0.068 0.000 1.259 143 T HN 0.488 nan 8.240 nan 0.000 0.676 144 H N 0.462 119.518 119.070 -0.022 0.000 2.428 144 H HA -0.196 4.360 4.556 -0.000 0.000 0.274 144 H C 1.299 176.616 175.328 -0.018 0.000 0.744 144 H CA 0.470 56.506 56.048 -0.020 0.000 0.895 144 H CB -0.542 29.205 29.762 -0.025 0.000 1.472 144 H HN 0.568 nan 8.280 nan 0.000 0.264 145 A N 3.912 126.766 122.820 0.057 0.000 2.125 145 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 145 A C 2.445 180.059 177.584 0.050 0.000 1.156 145 A CA 1.403 53.462 52.037 0.037 0.000 0.671 145 A CB -0.073 18.941 19.000 0.023 0.000 0.794 145 A HN 0.568 nan 8.150 nan 0.000 0.459 146 L N -1.325 119.947 121.223 0.082 0.000 2.209 146 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 146 L C 2.282 179.177 176.870 0.040 0.000 1.094 146 L CA 0.625 55.498 54.840 0.054 0.000 0.790 146 L CB -0.196 41.889 42.059 0.043 0.000 0.932 146 L HN 0.329 nan 8.230 nan 0.000 0.447 147 L N -1.342 119.922 121.223 0.069 0.000 2.270 147 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 147 L C 0.251 177.122 176.870 0.003 0.000 1.104 147 L CA 0.307 55.161 54.840 0.024 0.000 0.804 147 L CB -0.061 42.015 42.059 0.029 0.000 0.937 147 L HN 0.184 nan 8.230 nan 0.000 0.450 148 D N 0.760 121.167 120.400 0.012 0.000 2.277 148 D HA 0.197 4.837 4.640 -0.000 0.000 0.250 148 D C -0.180 176.126 176.300 0.009 0.000 1.032 148 D CA -0.302 53.697 54.000 -0.002 0.000 0.947 148 D CB 1.299 42.098 40.800 -0.001 0.000 1.159 148 D HN 0.063 nan 8.370 nan 0.000 0.460 149 K N 0.585 120.991 120.400 0.010 0.000 2.201 149 K HA 0.425 4.745 4.320 -0.000 0.000 0.278 149 K C -0.586 176.025 176.600 0.018 0.000 1.027 149 K CA -0.817 55.480 56.287 0.016 0.000 0.909 149 K CB 1.274 33.785 32.500 0.019 0.000 1.062 149 K HN 0.091 nan 8.250 nan 0.000 0.465 150 L N 5.153 126.387 121.223 0.018 0.000 2.305 150 L HA 0.285 4.625 4.340 -0.000 0.000 0.281 150 L C -0.393 176.489 176.870 0.020 0.000 1.085 150 L CA -0.605 54.246 54.840 0.018 0.000 0.813 150 L CB 0.489 42.557 42.059 0.016 0.000 1.157 150 L HN 0.734 nan 8.230 nan 0.000 0.436 151 L N 0.000 121.236 121.223 0.022 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.854 54.840 0.023 0.000 0.813 151 L CB 0.000 42.075 42.059 0.027 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502