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 2beb_1_B DATA FIRST_RESID 6 DATA SEQUENCE DLVDAEGNLV ETGGTYYLLP HIWAHGGGIE TAKTGNEPcP LTVVRSPNEV DATA SEQUENCE SKGEPIRISS QFLSLFIPRG SLVALGFANP PScAASPWWT VVDSPQGPAV DATA SEQUENCE KLSQQKLPEK DILVFKFEKV SHSNIHVYKL LYcQHDEEDV KcDQYIGIHR DATA SEQUENCE DRNGNRRLVV TEENPLELVL LKA 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.289 176.300 -0.018 0.000 2.045 6 D CA 0.000 54.005 54.000 0.008 0.000 0.868 6 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 7 L N 1.639 122.818 121.223 -0.073 0.000 2.660 7 L HA 0.167 4.506 4.340 -0.000 0.000 0.272 7 L C -0.447 176.298 176.870 -0.207 0.000 1.194 7 L CA 0.795 55.491 54.840 -0.240 0.000 0.945 7 L CB 0.213 42.062 42.059 -0.349 0.000 1.212 7 L HN 0.241 nan 8.230 nan 0.000 0.490 8 V N 4.488 124.312 119.914 -0.150 0.000 2.864 8 V HA 0.360 4.480 4.120 -0.000 0.000 0.314 8 V C -0.435 175.576 176.094 -0.138 0.000 1.073 8 V CA -0.763 61.431 62.300 -0.177 0.000 0.956 8 V CB 2.599 34.250 31.823 -0.286 0.000 1.023 8 V HN 0.913 nan 8.190 nan 0.000 0.435 9 D N 3.349 123.690 120.400 -0.099 0.000 2.478 9 D HA 0.470 5.109 4.640 -0.000 0.000 0.263 9 D C 0.954 177.334 176.300 0.133 0.000 1.153 9 D CA 0.099 54.114 54.000 0.026 0.000 1.038 9 D CB 1.283 42.167 40.800 0.141 0.000 1.120 9 D HN 0.576 nan 8.370 nan 0.000 0.564 10 A N -0.649 122.280 122.820 0.183 0.000 2.131 10 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 10 A C 1.688 179.395 177.584 0.205 0.000 1.158 10 A CA 1.348 53.508 52.037 0.205 0.000 0.665 10 A CB -0.807 18.264 19.000 0.117 0.000 0.795 10 A HN 0.661 nan 8.150 nan 0.000 0.460 11 E N -2.091 118.211 120.200 0.169 0.000 2.474 11 E HA 0.302 4.652 4.350 -0.000 0.000 0.195 11 E C 1.131 177.819 176.600 0.147 0.000 1.039 11 E CA 0.361 56.838 56.400 0.128 0.000 0.881 11 E CB 0.110 29.864 29.700 0.089 0.000 0.970 11 E HN 0.689 nan 8.360 nan 0.000 0.486 12 G N 1.386 110.287 108.800 0.168 0.000 2.176 12 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 12 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 12 G C -0.089 174.768 174.900 -0.073 0.000 0.979 12 G CA -0.242 44.875 45.100 0.029 0.000 0.641 12 G HN 0.153 nan 8.290 nan 0.000 0.530 13 N N 0.492 119.179 118.700 -0.022 0.000 2.479 13 N HA 0.453 5.193 4.740 -0.000 0.000 0.285 13 N C 0.819 176.299 175.510 -0.049 0.000 1.075 13 N CA -0.406 52.630 53.050 -0.024 0.000 0.967 13 N CB 1.200 39.708 38.487 0.035 0.000 1.137 13 N HN 0.284 nan 8.380 nan 0.000 0.472 14 L N 1.469 122.631 121.223 -0.101 0.000 2.559 14 L HA -0.038 4.302 4.340 -0.000 0.000 0.282 14 L C 0.340 177.219 176.870 0.015 0.000 1.232 14 L CA -0.008 54.760 54.840 -0.122 0.000 0.885 14 L CB 0.222 42.085 42.059 -0.326 0.000 1.131 14 L HN 0.144 nan 8.230 nan 0.000 0.498 15 V N 4.125 124.001 119.914 -0.062 0.000 2.572 15 V HA 0.039 4.159 4.120 -0.000 0.000 0.291 15 V C 0.341 176.511 176.094 0.127 0.000 1.039 15 V CA -0.208 62.012 62.300 -0.133 0.000 1.055 15 V CB 0.879 32.373 31.823 -0.548 0.000 0.969 15 V HN 0.694 nan 8.190 nan 0.000 0.482 16 E N 2.353 122.739 120.200 0.310 0.000 2.151 16 E HA 0.236 4.585 4.350 -0.000 0.000 0.275 16 E C 0.930 177.654 176.600 0.207 0.000 0.936 16 E CA -0.021 56.532 56.400 0.255 0.000 0.777 16 E CB 1.594 31.433 29.700 0.232 0.000 1.108 16 E HN 0.863 nan 8.360 nan 0.000 0.401 17 T N -0.249 114.367 114.554 0.102 0.000 2.822 17 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 17 T C 1.485 176.241 174.700 0.094 0.000 1.064 17 T CA 1.060 63.212 62.100 0.086 0.000 1.131 17 T CB -0.128 68.761 68.868 0.035 0.000 0.858 17 T HN 0.547 nan 8.240 nan 0.000 0.483 18 G N 0.413 109.253 108.800 0.066 0.000 3.383 18 G HA2 0.545 4.505 3.960 -0.000 0.000 0.251 18 G HA3 0.545 4.505 3.960 -0.000 0.000 0.251 18 G C 0.342 175.260 174.900 0.029 0.000 1.203 18 G CA -0.140 44.985 45.100 0.042 0.000 0.852 18 G HN 0.835 nan 8.290 nan 0.000 0.531 19 G N -0.555 108.281 108.800 0.060 0.000 2.658 19 G HA2 0.596 4.555 3.960 -0.000 0.000 0.292 19 G HA3 0.596 4.555 3.960 -0.000 0.000 0.292 19 G C -0.471 174.374 174.900 -0.091 0.000 1.320 19 G CA -0.274 44.792 45.100 -0.057 0.000 0.933 19 G HN 0.346 nan 8.290 nan 0.000 0.476 20 T N -2.084 112.281 114.554 -0.316 0.000 2.945 20 T HA 0.758 5.108 4.350 -0.000 0.000 0.286 20 T C -1.191 173.121 174.700 -0.647 0.000 1.025 20 T CA -0.615 61.312 62.100 -0.287 0.000 1.039 20 T CB 1.614 70.335 68.868 -0.246 0.000 1.068 20 T HN 0.422 nan 8.240 nan 0.000 0.497 21 Y N -1.063 119.122 120.300 -0.192 0.000 2.534 21 Y HA 0.442 4.992 4.550 -0.000 0.000 0.345 21 Y C -0.863 174.934 175.900 -0.172 0.000 1.031 21 Y CA -1.505 56.487 58.100 -0.179 0.000 1.022 21 Y CB 1.689 40.094 38.460 -0.091 0.000 1.292 21 Y HN 0.689 nan 8.280 nan 0.000 0.459 22 Y N 2.571 122.977 120.300 0.176 0.000 2.336 22 Y HA 0.342 4.892 4.550 -0.001 0.000 0.335 22 Y C -0.433 175.565 175.900 0.164 0.000 1.046 22 Y CA -0.600 57.589 58.100 0.149 0.000 1.198 22 Y CB 0.660 39.184 38.460 0.107 0.000 1.182 22 Y HN 0.319 nan 8.280 nan 0.000 0.502 23 L N 5.512 126.935 121.223 0.334 0.000 2.282 23 L HA 0.261 4.600 4.340 -0.000 0.000 0.287 23 L C -0.533 176.492 176.870 0.258 0.000 1.075 23 L CA 0.027 55.030 54.840 0.272 0.000 0.839 23 L CB 0.228 42.460 42.059 0.290 0.000 1.219 23 L HN 0.557 nan 8.230 nan 0.000 0.434 24 L N 6.632 127.987 121.223 0.219 0.000 2.276 24 L HA 0.469 4.809 4.340 -0.000 0.000 0.286 24 L C -2.164 174.815 176.870 0.183 0.000 1.024 24 L CA -1.712 53.235 54.840 0.177 0.000 0.826 24 L CB 1.991 44.133 42.059 0.137 0.000 1.211 24 L HN 0.345 nan 8.230 nan 0.000 0.422 25 P HA 0.034 nan 4.420 nan 0.000 0.271 25 P C -0.961 176.466 177.300 0.212 0.000 1.220 25 P CA 0.054 63.265 63.100 0.184 0.000 0.768 25 P CB 0.413 32.204 31.700 0.151 0.000 0.848 26 H N 3.929 123.054 119.070 0.090 0.000 2.351 26 H HA 0.385 4.941 4.556 -0.000 0.000 0.232 26 H C -0.019 175.348 175.328 0.066 0.000 1.452 26 H CA -0.514 55.574 56.048 0.067 0.000 1.236 26 H CB -1.020 28.774 29.762 0.053 0.000 1.579 26 H HN 0.222 nan 8.280 nan 0.000 0.535 27 I N -3.161 117.393 120.570 -0.027 0.000 3.540 27 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 27 I C 1.093 177.196 176.117 -0.023 0.000 1.169 27 I CA -1.305 59.983 61.300 -0.021 0.000 1.038 27 I CB 0.773 38.812 38.000 0.066 0.000 1.338 27 I HN 0.258 nan 8.210 nan 0.000 0.507 28 W N 1.759 122.983 121.300 -0.126 0.000 2.408 28 W HA 0.256 4.916 4.660 -0.000 0.000 0.311 28 W C 1.480 177.884 176.519 -0.192 0.000 1.190 28 W CA 1.695 58.945 57.345 -0.158 0.000 1.321 28 W CB -0.104 29.274 29.460 -0.136 0.000 1.143 28 W HN 0.620 nan 8.180 nan 0.000 0.501 29 A N 0.752 123.649 122.820 0.128 0.000 2.555 29 A HA 0.006 4.326 4.320 -0.000 0.000 0.233 29 A C -0.825 176.701 177.584 -0.096 0.000 1.060 29 A CA 0.264 52.300 52.037 -0.001 0.000 0.759 29 A CB -0.375 18.704 19.000 0.132 0.000 0.995 29 A HN 0.470 nan 8.150 nan 0.000 0.506 30 H N -0.274 118.709 119.070 -0.146 0.000 2.473 30 H HA 0.570 5.126 4.556 -0.000 0.000 0.327 30 H C 0.803 176.094 175.328 -0.062 0.000 1.105 30 H CA 0.304 56.273 56.048 -0.132 0.000 1.280 30 H CB 1.408 31.064 29.762 -0.176 0.000 1.450 30 H HN 1.065 nan 8.280 nan 0.000 0.492 31 G N 1.073 109.922 108.800 0.081 0.000 2.348 31 G HA2 0.409 4.369 3.960 -0.000 0.000 0.296 31 G HA3 0.409 4.369 3.960 -0.000 0.000 0.296 31 G C -0.755 174.151 174.900 0.010 0.000 1.258 31 G CA -0.085 45.033 45.100 0.030 0.000 0.868 31 G HN 0.792 nan 8.290 nan 0.000 0.488 32 G N -1.309 107.501 108.800 0.017 0.000 3.264 32 G HA2 0.748 4.708 3.960 -0.000 0.000 0.168 32 G HA3 0.748 4.708 3.960 -0.000 0.000 0.168 32 G C 0.563 175.496 174.900 0.055 0.000 1.145 32 G CA 0.481 45.589 45.100 0.014 0.000 0.855 32 G HN 1.468 nan 8.290 nan 0.000 0.629 33 G N -1.047 107.788 108.800 0.058 0.000 2.653 33 G HA2 0.422 4.382 3.960 -0.000 0.000 0.265 33 G HA3 0.422 4.382 3.960 -0.000 0.000 0.265 33 G C -0.143 174.852 174.900 0.158 0.000 1.237 33 G CA -0.446 44.730 45.100 0.126 0.000 0.946 33 G HN 0.332 nan 8.290 nan 0.000 0.522 34 I N 0.950 121.662 120.570 0.238 0.000 2.441 34 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 34 I C 0.654 176.966 176.117 0.326 0.000 1.049 34 I CA -0.068 61.394 61.300 0.270 0.000 1.381 34 I CB 0.405 38.622 38.000 0.361 0.000 1.409 34 I HN 0.832 nan 8.210 nan 0.000 0.523 35 E N 3.802 124.130 120.200 0.213 0.000 2.359 35 E HA 0.640 4.990 4.350 -0.000 0.000 0.223 35 E C -0.795 175.778 176.600 -0.045 0.000 0.877 35 E CA -0.850 55.600 56.400 0.082 0.000 0.887 35 E CB 1.129 30.829 29.700 0.001 0.000 1.890 35 E HN 0.486 nan 8.360 nan 0.000 0.419 36 T N -2.009 112.416 114.554 -0.216 0.000 2.927 36 T HA 0.887 5.237 4.350 -0.000 0.000 0.286 36 T C -0.478 174.153 174.700 -0.116 0.000 1.040 36 T CA -0.392 61.587 62.100 -0.201 0.000 1.010 36 T CB 1.668 70.329 68.868 -0.344 0.000 1.177 36 T HN 0.974 nan 8.240 nan 0.000 0.546 37 A N 0.503 123.270 122.820 -0.088 0.000 2.590 37 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 37 A C -1.223 176.335 177.584 -0.044 0.000 1.046 37 A CA -1.001 51.000 52.037 -0.060 0.000 0.684 37 A CB 1.104 20.078 19.000 -0.045 0.000 1.279 37 A HN 0.972 nan 8.150 nan 0.000 0.415 38 K N 1.710 122.089 120.400 -0.035 0.000 2.266 38 K HA 0.520 4.840 4.320 -0.000 0.000 0.274 38 K C 0.046 176.636 176.600 -0.017 0.000 1.090 38 K CA 0.350 56.623 56.287 -0.024 0.000 0.925 38 K CB 0.331 32.818 32.500 -0.022 0.000 1.225 38 K HN 0.915 nan 8.250 nan 0.000 0.458 39 T N 0.544 115.090 114.554 -0.013 0.000 2.950 39 T HA 0.741 5.090 4.350 -0.000 0.000 0.288 39 T C 0.767 175.467 174.700 -0.001 0.000 1.035 39 T CA -0.064 62.032 62.100 -0.006 0.000 1.028 39 T CB 1.603 70.469 68.868 -0.003 0.000 1.109 39 T HN 0.723 nan 8.240 nan 0.000 0.514 40 G N 2.124 110.925 108.800 0.003 0.000 2.574 40 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.282 40 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.282 40 G C 0.358 175.259 174.900 0.003 0.000 1.257 40 G CA 0.461 45.564 45.100 0.006 0.000 0.956 40 G HN 1.141 nan 8.290 nan 0.000 0.560 41 N N 1.480 120.182 118.700 0.004 0.000 2.346 41 N HA 0.201 4.941 4.740 -0.000 0.000 0.225 41 N C 0.462 175.974 175.510 0.003 0.000 1.144 41 N CA 0.712 53.764 53.050 0.003 0.000 0.837 41 N CB -0.071 38.419 38.487 0.005 0.000 1.069 41 N HN 0.574 nan 8.380 nan 0.000 0.487 42 E N 0.212 120.413 120.200 0.001 0.000 2.373 42 E HA 0.037 4.387 4.350 -0.000 0.000 0.267 42 E C -1.403 175.196 176.600 -0.001 0.000 1.032 42 E CA -1.517 54.884 56.400 0.001 0.000 0.889 42 E CB 1.046 30.745 29.700 -0.002 0.000 0.984 42 E HN 0.322 nan 8.360 nan 0.000 0.425 43 P HA 0.013 nan 4.420 nan 0.000 0.230 43 P C 0.081 177.378 177.300 -0.005 0.000 1.168 43 P CA 0.369 63.469 63.100 -0.001 0.000 0.793 43 P CB 0.194 31.895 31.700 0.002 0.000 0.851 44 c N -4.244 114.352 118.600 -0.006 0.000 3.332 44 c HA 0.600 5.170 4.570 -0.000 0.000 0.329 44 c C -2.991 171.087 174.090 -0.020 0.000 1.434 44 c CA -2.836 53.486 56.329 -0.013 0.000 1.314 44 c CB 0.773 43.278 42.510 -0.009 0.000 1.664 44 c HN -0.177 nan 8.230 nan 0.000 0.457 45 P HA 0.196 nan 4.420 nan 0.000 0.257 45 P C 0.288 177.563 177.300 -0.041 0.000 1.359 45 P CA 0.704 63.772 63.100 -0.053 0.000 1.239 45 P CB -0.305 31.343 31.700 -0.088 0.000 1.549 46 L N 0.414 121.623 121.223 -0.022 0.000 2.638 46 L HA 0.118 4.458 4.340 -0.000 0.000 0.232 46 L C 0.784 177.646 176.870 -0.013 0.000 1.099 46 L CA 0.488 55.327 54.840 -0.001 0.000 0.883 46 L CB 0.199 42.263 42.059 0.009 0.000 1.136 46 L HN 0.132 nan 8.230 nan 0.000 0.492 47 T N 0.821 115.354 114.554 -0.034 0.000 2.845 47 T HA 0.310 4.660 4.350 -0.000 0.000 0.288 47 T C -0.006 174.644 174.700 -0.084 0.000 0.980 47 T CA -0.186 61.882 62.100 -0.054 0.000 1.071 47 T CB 2.315 71.160 68.868 -0.039 0.000 0.941 47 T HN -0.269 nan 8.240 nan 0.000 0.487 48 V N 5.416 125.238 119.914 -0.154 0.000 2.368 48 V HA 0.428 4.548 4.120 -0.000 0.000 0.266 48 V C 0.454 176.455 176.094 -0.154 0.000 1.045 48 V CA -0.378 61.783 62.300 -0.232 0.000 0.899 48 V CB 0.249 31.658 31.823 -0.690 0.000 1.006 48 V HN 0.769 nan 8.190 nan 0.000 0.470 49 V N 2.923 122.796 119.914 -0.067 0.000 3.164 49 V HA 0.717 4.836 4.120 -0.000 0.000 0.313 49 V C -0.305 175.799 176.094 0.017 0.000 1.188 49 V CA -1.313 60.971 62.300 -0.027 0.000 1.058 49 V CB 2.086 33.897 31.823 -0.021 0.000 1.110 49 V HN 0.754 nan 8.190 nan 0.000 0.453 50 R N 0.871 121.388 120.500 0.030 0.000 2.407 50 R HA 0.567 4.907 4.340 -0.000 0.000 0.303 50 R C 0.101 176.425 176.300 0.040 0.000 0.981 50 R CA -0.091 56.043 56.100 0.056 0.000 0.905 50 R CB 1.640 31.978 30.300 0.064 0.000 1.099 50 R HN 1.053 nan 8.270 nan 0.000 0.459 51 S N 3.850 119.578 115.700 0.046 0.000 2.549 51 S HA 0.145 4.614 4.470 -0.000 0.000 0.283 51 S C -1.531 173.080 174.600 0.018 0.000 1.320 51 S CA -1.261 56.953 58.200 0.024 0.000 1.058 51 S CB 0.933 64.146 63.200 0.021 0.000 0.882 51 S HN 0.617 nan 8.310 nan 0.000 0.498 52 P HA 0.092 nan 4.420 nan 0.000 0.255 52 P C -0.396 176.902 177.300 -0.003 0.000 1.248 52 P CA 0.075 63.179 63.100 0.007 0.000 0.807 52 P CB -0.279 31.422 31.700 0.001 0.000 1.150 53 N N 0.946 119.639 118.700 -0.012 0.000 2.457 53 N HA 0.069 4.808 4.740 -0.000 0.000 0.250 53 N C 0.486 175.971 175.510 -0.042 0.000 0.982 53 N CA -0.287 52.746 53.050 -0.028 0.000 0.941 53 N CB 0.648 39.118 38.487 -0.028 0.000 1.120 53 N HN -0.249 nan 8.380 nan 0.000 0.505 54 E N 1.883 122.043 120.200 -0.068 0.000 2.533 54 E HA -0.042 4.308 4.350 -0.000 0.000 0.201 54 E C 0.753 177.294 176.600 -0.098 0.000 1.097 54 E CA 0.318 56.655 56.400 -0.104 0.000 0.887 54 E CB 0.248 29.829 29.700 -0.199 0.000 0.855 54 E HN 0.397 nan 8.360 nan 0.000 0.540 55 V N -0.487 119.381 119.914 -0.078 0.000 3.523 55 V HA 0.027 4.146 4.120 -0.000 0.000 0.255 55 V C 0.745 176.790 176.094 -0.082 0.000 1.226 55 V CA 0.170 62.423 62.300 -0.078 0.000 1.092 55 V CB 1.108 32.891 31.823 -0.066 0.000 0.817 55 V HN 0.075 nan 8.190 nan 0.000 0.458 56 S N 0.479 116.138 115.700 -0.069 0.000 2.489 56 S HA 0.214 4.684 4.470 -0.000 0.000 0.277 56 S C 0.813 175.358 174.600 -0.092 0.000 1.230 56 S CA -0.413 57.743 58.200 -0.073 0.000 1.053 56 S CB 0.668 63.846 63.200 -0.037 0.000 0.955 56 S HN 0.400 nan 8.310 nan 0.000 0.488 57 K N 3.654 123.941 120.400 -0.189 0.000 2.505 57 K HA 0.223 4.543 4.320 -0.000 0.000 0.192 57 K C 1.265 177.830 176.600 -0.059 0.000 1.025 57 K CA 0.358 56.490 56.287 -0.259 0.000 1.086 57 K CB -0.273 31.771 32.500 -0.759 0.000 0.840 57 K HN 0.953 nan 8.250 nan 0.000 0.514 58 G N 1.559 110.375 108.800 0.027 0.000 2.512 58 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.240 58 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.240 58 G C -0.853 174.204 174.900 0.262 0.000 1.246 58 G CA -0.626 44.569 45.100 0.158 0.000 0.919 58 G HN 0.162 nan 8.290 nan 0.000 0.577 59 E N 1.762 122.165 120.200 0.339 0.000 2.227 59 E HA 0.553 4.902 4.350 -0.000 0.000 0.268 59 E C -2.192 174.639 176.600 0.386 0.000 0.990 59 E CA -1.468 55.134 56.400 0.338 0.000 0.856 59 E CB 1.714 31.579 29.700 0.275 0.000 1.159 59 E HN 0.427 nan 8.360 nan 0.000 0.401 60 P HA 0.363 nan 4.420 nan 0.000 0.285 60 P C -0.509 176.815 177.300 0.039 0.000 1.259 60 P CA -0.305 62.719 63.100 -0.127 0.000 0.794 60 P CB 0.805 32.321 31.700 -0.305 0.000 0.940 61 I N 3.150 123.721 120.570 0.001 0.000 2.493 61 I HA 0.375 4.544 4.170 -0.000 0.000 0.298 61 I C 1.036 177.125 176.117 -0.047 0.000 0.998 61 I CA -0.781 60.487 61.300 -0.053 0.000 1.137 61 I CB 1.617 39.547 38.000 -0.116 0.000 1.310 61 I HN 0.087 nan 8.210 nan 0.000 0.445 62 R N 5.906 126.337 120.500 -0.115 0.000 2.229 62 R HA 0.561 4.900 4.340 -0.000 0.000 0.328 62 R C -0.973 175.370 176.300 0.072 0.000 1.009 62 R CA -0.555 55.542 56.100 -0.004 0.000 0.864 62 R CB 0.918 31.177 30.300 -0.069 0.000 1.085 62 R HN 0.526 nan 8.270 nan 0.000 0.453 63 I N 1.932 122.576 120.570 0.122 0.000 2.307 63 I HA 0.117 4.286 4.170 -0.000 0.000 0.289 63 I C 0.254 176.432 176.117 0.102 0.000 1.021 63 I CA -0.113 61.238 61.300 0.086 0.000 1.224 63 I CB 1.607 39.614 38.000 0.012 0.000 1.376 63 I HN 0.391 nan 8.210 nan 0.000 0.470 64 S N 4.600 120.346 115.700 0.077 0.000 2.472 64 S HA 0.461 4.931 4.470 -0.000 0.000 0.303 64 S C -0.368 174.166 174.600 -0.111 0.000 1.099 64 S CA -0.417 57.771 58.200 -0.020 0.000 1.077 64 S CB 1.570 64.700 63.200 -0.116 0.000 1.031 64 S HN 0.602 nan 8.310 nan 0.000 0.487 65 S N 2.973 118.622 115.700 -0.085 0.000 2.578 65 S HA 0.269 4.739 4.470 -0.000 0.000 0.283 65 S C 1.182 175.656 174.600 -0.209 0.000 1.195 65 S CA -0.427 57.703 58.200 -0.118 0.000 1.050 65 S CB 1.288 64.476 63.200 -0.020 0.000 1.012 65 S HN 0.920 nan 8.310 nan 0.000 0.511 66 Q N 1.833 121.416 119.800 -0.361 0.000 2.118 66 Q HA -0.168 4.171 4.340 -0.000 0.000 0.211 66 Q C -0.537 175.174 176.000 -0.481 0.000 0.998 66 Q CA 1.726 57.200 55.803 -0.547 0.000 0.872 66 Q CB -0.119 28.067 28.738 -0.920 0.000 0.925 66 Q HN 0.728 nan 8.270 nan 0.000 0.414 67 F N -0.114 119.801 119.950 -0.058 0.000 2.399 67 F HA 0.295 4.822 4.527 -0.000 0.000 0.328 67 F C -0.001 175.769 175.800 -0.050 0.000 1.084 67 F CA -0.905 57.066 58.000 -0.048 0.000 1.053 67 F CB 0.659 39.639 39.000 -0.033 0.000 1.209 67 F HN -0.088 nan 8.300 nan 0.000 0.502 68 L N 2.667 123.980 121.223 0.150 0.000 2.422 68 L HA 0.357 4.696 4.340 -0.000 0.000 0.256 68 L C -0.233 176.657 176.870 0.034 0.000 1.202 68 L CA -0.270 54.603 54.840 0.055 0.000 1.119 68 L CB -1.171 40.905 42.059 0.027 0.000 1.383 68 L HN 0.645 nan 8.230 nan 0.000 0.411 69 S N 0.224 115.941 115.700 0.029 0.000 2.715 69 S HA 0.509 4.979 4.470 -0.000 0.000 0.307 69 S C 0.608 175.139 174.600 -0.116 0.000 1.119 69 S CA -0.952 57.227 58.200 -0.035 0.000 0.937 69 S CB 2.522 65.733 63.200 0.020 0.000 1.150 69 S HN 0.400 nan 8.310 nan 0.000 0.521 70 L N -0.509 120.532 121.223 -0.304 0.000 2.034 70 L HA 0.291 4.630 4.340 -0.000 0.000 0.203 70 L C 0.051 176.714 176.870 -0.344 0.000 1.074 70 L CA 0.953 55.520 54.840 -0.455 0.000 0.748 70 L CB -0.169 41.347 42.059 -0.906 0.000 0.905 70 L HN 0.646 nan 8.230 nan 0.000 0.439 71 F N -0.268 119.695 119.950 0.023 0.000 2.378 71 F HA 0.285 4.812 4.527 -0.000 0.000 0.319 71 F C 0.210 176.021 175.800 0.018 0.000 1.155 71 F CA -0.747 57.258 58.000 0.010 0.000 1.157 71 F CB 0.682 39.683 39.000 0.002 0.000 1.252 71 F HN -0.190 nan 8.300 nan 0.000 0.550 72 I N 2.565 123.257 120.570 0.203 0.000 2.390 72 I HA 0.290 4.460 4.170 -0.000 0.000 0.283 72 I C -2.473 173.711 176.117 0.112 0.000 1.016 72 I CA -2.135 59.238 61.300 0.122 0.000 1.151 72 I CB 1.285 39.314 38.000 0.049 0.000 1.293 72 I HN 0.206 nan 8.210 nan 0.000 0.458 73 P HA 0.041 nan 4.420 nan 0.000 0.269 73 P C -0.356 177.004 177.300 0.099 0.000 1.215 73 P CA -0.510 62.658 63.100 0.112 0.000 0.780 73 P CB 0.481 32.254 31.700 0.123 0.000 0.898 74 R N 2.096 122.645 120.500 0.081 0.000 2.504 74 R HA 0.186 4.526 4.340 -0.000 0.000 0.291 74 R C 0.832 177.192 176.300 0.100 0.000 0.974 74 R CA 1.212 57.367 56.100 0.091 0.000 1.077 74 R CB -1.183 29.166 30.300 0.083 0.000 0.926 74 R HN 0.833 nan 8.270 nan 0.000 0.407 75 G N 2.874 111.738 108.800 0.107 0.000 2.160 75 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 75 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 75 G C -0.412 174.536 174.900 0.081 0.000 1.022 75 G CA 0.262 45.417 45.100 0.092 0.000 0.741 75 G HN 0.606 nan 8.290 nan 0.000 0.508 76 S N -0.218 115.533 115.700 0.085 0.000 2.554 76 S HA 0.641 5.111 4.470 -0.000 0.000 0.278 76 S C 0.798 175.373 174.600 -0.042 0.000 1.242 76 S CA -0.705 57.526 58.200 0.051 0.000 1.051 76 S CB 1.428 64.690 63.200 0.102 0.000 0.986 76 S HN 0.422 nan 8.310 nan 0.000 0.502 77 L N 3.219 124.355 121.223 -0.144 0.000 2.456 77 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 77 L C 0.085 176.854 176.870 -0.168 0.000 1.189 77 L CA -0.267 54.473 54.840 -0.168 0.000 0.846 77 L CB 0.378 42.296 42.059 -0.235 0.000 1.111 77 L HN 0.473 nan 8.230 nan 0.000 0.475 78 V N 0.352 120.198 119.914 -0.114 0.000 3.040 78 V HA 0.931 5.050 4.120 -0.000 0.000 0.312 78 V C -0.426 175.631 176.094 -0.062 0.000 1.115 78 V CA -0.866 61.377 62.300 -0.096 0.000 0.998 78 V CB 1.818 33.625 31.823 -0.027 0.000 1.042 78 V HN 0.787 nan 8.190 nan 0.000 0.433 79 A N 3.174 125.911 122.820 -0.138 0.000 2.318 79 A HA 0.905 5.225 4.320 -0.000 0.000 0.324 79 A C -0.829 176.759 177.584 0.007 0.000 1.170 79 A CA -0.692 51.259 52.037 -0.143 0.000 0.810 79 A CB 0.973 19.558 19.000 -0.692 0.000 1.198 79 A HN 0.976 nan 8.150 nan 0.000 0.484 80 L N 2.074 123.294 121.223 -0.004 0.000 2.346 80 L HA 0.811 5.151 4.340 -0.000 0.000 0.276 80 L C 0.503 177.011 176.870 -0.602 0.000 1.006 80 L CA -0.394 54.149 54.840 -0.495 0.000 0.817 80 L CB 2.355 43.623 42.059 -1.319 0.000 1.272 80 L HN 0.874 nan 8.230 nan 0.000 0.421 81 G N 1.445 109.863 108.800 -0.637 0.000 2.720 81 G HA2 0.563 4.523 3.960 -0.000 0.000 0.295 81 G HA3 0.563 4.523 3.960 -0.000 0.000 0.295 81 G C -1.417 173.099 174.900 -0.641 0.000 1.437 81 G CA -0.579 44.079 45.100 -0.737 0.000 0.886 81 G HN 0.233 nan 8.290 nan 0.000 0.509 82 F N 1.078 120.958 119.950 -0.117 0.000 2.484 82 F HA 0.399 4.926 4.527 -0.000 0.000 0.360 82 F C 1.740 177.434 175.800 -0.176 0.000 1.101 82 F CA 0.267 58.238 58.000 -0.048 0.000 1.251 82 F CB 1.759 40.803 39.000 0.073 0.000 1.132 82 F HN 0.576 nan 8.300 nan 0.000 0.570 83 A N 2.523 125.382 122.820 0.066 0.000 1.968 83 A HA -0.039 4.280 4.320 -0.000 0.000 0.217 83 A C 0.825 178.405 177.584 -0.007 0.000 1.169 83 A CA 0.940 52.958 52.037 -0.032 0.000 0.638 83 A CB -0.188 18.790 19.000 -0.037 0.000 0.812 83 A HN 0.708 nan 8.150 nan 0.000 0.446 84 N N 0.594 119.323 118.700 0.048 0.000 2.791 84 N HA 0.247 4.987 4.740 -0.000 0.000 0.265 84 N C -3.034 172.485 175.510 0.015 0.000 1.580 84 N CA -0.775 52.284 53.050 0.016 0.000 0.809 84 N CB 1.304 39.793 38.487 0.004 0.000 1.178 84 N HN 0.346 nan 8.380 nan 0.000 0.499 85 P HA 0.345 nan 4.420 nan 0.000 0.272 85 P C -2.487 174.801 177.300 -0.019 0.000 1.240 85 P CA -0.708 62.415 63.100 0.037 0.000 0.791 85 P CB 0.096 31.853 31.700 0.094 0.000 0.978 86 P HA 0.091 nan 4.420 nan 0.000 0.271 86 P C 0.970 178.265 177.300 -0.010 0.000 1.233 86 P CA -0.034 63.045 63.100 -0.036 0.000 0.789 86 P CB 0.146 31.820 31.700 -0.042 0.000 0.951 87 S N 0.102 115.796 115.700 -0.011 0.000 2.371 87 S HA -0.145 4.324 4.470 -0.000 0.000 0.224 87 S C 1.842 176.446 174.600 0.007 0.000 1.029 87 S CA 1.334 59.533 58.200 -0.002 0.000 0.978 87 S CB -1.251 61.946 63.200 -0.005 0.000 0.833 87 S HN 0.765 nan 8.310 nan 0.000 0.466 88 c N 2.235 120.839 118.600 0.007 0.000 2.449 88 c HA 0.540 5.110 4.570 -0.000 0.000 0.283 88 c C 1.265 175.371 174.090 0.026 0.000 1.453 88 c CA -0.989 55.348 56.329 0.014 0.000 1.779 88 c CB -1.995 40.521 42.510 0.010 0.000 1.779 88 c HN 0.447 nan 8.230 nan 0.000 0.546 89 A N 0.328 123.168 122.820 0.033 0.000 2.331 89 A HA 0.701 5.020 4.320 -0.000 0.000 0.283 89 A C 1.324 178.939 177.584 0.051 0.000 1.142 89 A CA 0.305 52.374 52.037 0.052 0.000 0.812 89 A CB 0.516 19.560 19.000 0.073 0.000 1.074 89 A HN 1.012 nan 8.150 nan 0.000 0.497 90 A N 1.787 124.645 122.820 0.064 0.000 2.167 90 A HA 0.408 4.728 4.320 -0.000 0.000 0.214 90 A C 1.025 178.657 177.584 0.080 0.000 1.151 90 A CA 1.217 53.293 52.037 0.066 0.000 0.735 90 A CB -0.475 18.567 19.000 0.070 0.000 0.802 90 A HN 1.945 nan 8.150 nan 0.000 0.467 91 S N -2.556 113.196 115.700 0.088 0.000 2.552 91 S HA 0.505 4.974 4.470 -0.000 0.000 0.272 91 S C -2.813 171.785 174.600 -0.004 0.000 1.150 91 S CA -0.506 57.740 58.200 0.077 0.000 0.849 91 S CB 1.580 64.928 63.200 0.247 0.000 1.113 91 S HN -0.028 nan 8.310 nan 0.000 0.458 92 P HA 0.161 nan 4.420 nan 0.000 0.245 92 P C -0.485 176.630 177.300 -0.307 0.000 1.212 92 P CA -0.001 62.931 63.100 -0.280 0.000 0.774 92 P CB -0.191 31.219 31.700 -0.484 0.000 0.999 93 W N 0.192 121.577 121.300 0.143 0.000 2.202 93 W HA 0.222 4.881 4.660 -0.000 0.000 0.332 93 W C 0.400 177.110 176.519 0.318 0.000 1.263 93 W CA -1.045 56.380 57.345 0.134 0.000 1.223 93 W CB 0.222 29.730 29.460 0.079 0.000 1.128 93 W HN -0.095 nan 8.180 nan 0.000 0.573 94 W N 1.322 122.823 121.300 0.335 0.000 2.283 94 W HA 0.520 5.180 4.660 -0.001 0.000 0.341 94 W C 0.321 177.024 176.519 0.307 0.000 1.206 94 W CA -1.018 56.482 57.345 0.258 0.000 1.294 94 W CB 0.717 30.298 29.460 0.202 0.000 1.154 94 W HN 0.046 nan 8.180 nan 0.000 0.613 95 T N -0.033 114.788 114.554 0.444 0.000 2.821 95 T HA 0.571 4.921 4.350 -0.000 0.000 0.306 95 T C -1.778 172.994 174.700 0.119 0.000 1.313 95 T CA -0.594 61.641 62.100 0.225 0.000 1.012 95 T CB 1.168 70.126 68.868 0.150 0.000 1.298 95 T HN 0.047 nan 8.240 nan 0.000 0.502 96 V N 4.045 123.937 119.914 -0.037 0.000 2.370 96 V HA 0.681 4.801 4.120 -0.000 0.000 0.283 96 V C 0.372 176.414 176.094 -0.086 0.000 1.023 96 V CA -0.432 61.763 62.300 -0.174 0.000 0.857 96 V CB 0.963 32.402 31.823 -0.640 0.000 0.985 96 V HN 0.813 nan 8.190 nan 0.000 0.443 97 V N 1.266 121.145 119.914 -0.058 0.000 3.113 97 V HA 0.725 4.845 4.120 -0.000 0.000 0.316 97 V C -0.581 175.501 176.094 -0.021 0.000 1.125 97 V CA -0.979 61.311 62.300 -0.016 0.000 1.026 97 V CB 2.255 34.081 31.823 0.004 0.000 1.080 97 V HN 0.620 nan 8.190 nan 0.000 0.444 98 D N 2.019 122.419 120.400 0.000 0.000 2.255 98 D HA 0.652 5.292 4.640 -0.000 0.000 0.249 98 D C 0.103 176.401 176.300 -0.004 0.000 1.078 98 D CA 0.432 54.432 54.000 0.001 0.000 0.896 98 D CB 1.659 42.467 40.800 0.013 0.000 1.194 98 D HN 1.066 nan 8.370 nan 0.000 0.429 99 S N 0.673 116.367 115.700 -0.010 0.000 2.638 99 S HA 0.539 5.009 4.470 -0.000 0.000 0.274 99 S C -2.349 172.243 174.600 -0.013 0.000 1.157 99 S CA -1.099 57.095 58.200 -0.010 0.000 0.826 99 S CB 1.897 65.089 63.200 -0.014 0.000 1.139 99 S HN -0.008 nan 8.310 nan 0.000 0.474 100 P HA -0.083 nan 4.420 nan 0.000 0.219 100 P C 0.948 178.230 177.300 -0.029 0.000 1.146 100 P CA 1.174 64.268 63.100 -0.011 0.000 0.808 100 P CB -0.086 31.614 31.700 -0.000 0.000 0.779 101 Q N -1.383 118.386 119.800 -0.051 0.000 2.280 101 Q HA 0.379 4.719 4.340 -0.000 0.000 0.201 101 Q C 0.712 176.647 176.000 -0.108 0.000 0.890 101 Q CA 0.209 55.944 55.803 -0.113 0.000 0.947 101 Q CB 0.088 28.703 28.738 -0.204 0.000 1.081 101 Q HN 0.061 nan 8.270 nan 0.000 0.502 102 G N 1.307 110.072 108.800 -0.059 0.000 2.592 102 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.684 102 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.684 102 G C -2.896 171.980 174.900 -0.041 0.000 1.291 102 G CA -1.072 44.004 45.100 -0.040 0.000 0.891 102 G HN 0.078 nan 8.290 nan 0.000 0.544 103 P HA 0.385 nan 4.420 nan 0.000 0.260 103 P C 0.015 177.262 177.300 -0.088 0.000 1.172 103 P CA 1.415 64.471 63.100 -0.074 0.000 0.760 103 P CB 0.700 32.340 31.700 -0.100 0.000 0.773 104 A N 3.439 126.208 122.820 -0.084 0.000 2.414 104 A HA 0.540 4.859 4.320 -0.000 0.000 0.306 104 A C -0.813 176.729 177.584 -0.070 0.000 1.054 104 A CA -0.654 51.345 52.037 -0.064 0.000 0.724 104 A CB 1.280 20.258 19.000 -0.036 0.000 1.267 104 A HN 0.283 nan 8.150 nan 0.000 0.418 105 V N 2.901 122.772 119.914 -0.071 0.000 2.408 105 V HA 0.364 4.483 4.120 -0.000 0.000 0.267 105 V C 0.277 176.299 176.094 -0.120 0.000 1.047 105 V CA 0.257 62.514 62.300 -0.071 0.000 0.937 105 V CB 0.230 31.973 31.823 -0.134 0.000 0.999 105 V HN 0.940 nan 8.190 nan 0.000 0.472 106 K N 4.208 124.580 120.400 -0.047 0.000 2.318 106 K HA 0.735 5.054 4.320 -0.000 0.000 0.265 106 K C -1.350 175.283 176.600 0.056 0.000 1.055 106 K CA -1.005 55.264 56.287 -0.030 0.000 0.896 106 K CB 2.204 34.703 32.500 -0.001 0.000 1.479 106 K HN 0.317 nan 8.250 nan 0.000 0.449 107 L N 0.069 121.343 121.223 0.085 0.000 2.313 107 L HA 0.552 4.892 4.340 -0.000 0.000 0.268 107 L C -0.291 176.646 176.870 0.111 0.000 1.010 107 L CA -0.805 54.127 54.840 0.154 0.000 0.814 107 L CB 1.969 44.136 42.059 0.179 0.000 1.304 107 L HN 0.503 nan 8.230 nan 0.000 0.441 108 S N -0.761 115.012 115.700 0.121 0.000 2.542 108 S HA 0.302 4.772 4.470 -0.000 0.000 0.293 108 S C -0.081 174.566 174.600 0.078 0.000 1.089 108 S CA -0.515 57.739 58.200 0.090 0.000 0.961 108 S CB 1.894 65.150 63.200 0.093 0.000 1.062 108 S HN 0.665 nan 8.310 nan 0.000 0.483 109 Q N 1.251 121.086 119.800 0.058 0.000 2.415 109 Q HA 0.154 4.494 4.340 -0.000 0.000 0.206 109 Q C -0.326 175.703 176.000 0.049 0.000 0.946 109 Q CA 0.419 56.251 55.803 0.048 0.000 0.951 109 Q CB 0.248 29.008 28.738 0.035 0.000 1.026 109 Q HN 0.580 nan 8.270 nan 0.000 0.510 110 Q N -0.417 119.418 119.800 0.058 0.000 2.451 110 Q HA 0.414 4.753 4.340 -0.000 0.000 0.281 110 Q C -1.069 174.974 176.000 0.072 0.000 1.099 110 Q CA -0.947 54.889 55.803 0.056 0.000 0.806 110 Q CB 1.723 30.490 28.738 0.047 0.000 1.419 110 Q HN -0.156 nan 8.270 nan 0.000 0.427 111 K N 1.481 121.923 120.400 0.070 0.000 2.379 111 K HA 0.221 4.540 4.320 -0.000 0.000 0.284 111 K C -0.761 175.887 176.600 0.080 0.000 1.044 111 K CA -0.110 56.228 56.287 0.085 0.000 0.974 111 K CB 0.287 32.832 32.500 0.075 0.000 0.962 111 K HN 0.343 nan 8.250 nan 0.000 0.474 112 L N 5.016 126.298 121.223 0.099 0.000 2.399 112 L HA 0.438 4.778 4.340 -0.000 0.000 0.265 112 L C -1.686 175.216 176.870 0.054 0.000 1.089 112 L CA -1.701 53.186 54.840 0.079 0.000 0.802 112 L CB 0.029 42.147 42.059 0.097 0.000 1.180 112 L HN 0.567 nan 8.230 nan 0.000 0.454 113 P HA 0.216 nan 4.420 nan 0.000 0.280 113 P C -0.066 177.216 177.300 -0.030 0.000 1.272 113 P CA -0.560 62.546 63.100 0.010 0.000 0.819 113 P CB 1.109 32.823 31.700 0.023 0.000 1.122 114 E N 0.054 120.218 120.200 -0.061 0.000 2.118 114 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 114 E C 1.658 178.173 176.600 -0.140 0.000 0.992 114 E CA 1.403 57.729 56.400 -0.122 0.000 0.804 114 E CB -0.073 29.552 29.700 -0.124 0.000 0.741 114 E HN 0.443 nan 8.360 nan 0.000 0.458 115 K N 0.339 120.679 120.400 -0.100 0.000 2.283 115 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 115 K C 0.816 177.277 176.600 -0.231 0.000 1.048 115 K CA 0.944 57.137 56.287 -0.157 0.000 0.948 115 K CB 0.149 32.633 32.500 -0.026 0.000 0.742 115 K HN 0.038 nan 8.250 nan 0.000 0.458 116 D N 0.021 120.350 120.400 -0.118 0.000 2.340 116 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 116 D C 1.358 177.612 176.300 -0.077 0.000 1.081 116 D CA 0.360 54.309 54.000 -0.086 0.000 0.842 116 D CB 0.377 41.183 40.800 0.010 0.000 0.934 116 D HN 0.379 nan 8.370 nan 0.000 0.511 117 I N -4.206 116.289 120.570 -0.125 0.000 4.398 117 I HA 0.200 4.370 4.170 -0.000 0.000 0.310 117 I C 0.401 176.391 176.117 -0.213 0.000 1.232 117 I CA -0.137 61.103 61.300 -0.099 0.000 1.312 117 I CB 0.396 38.353 38.000 -0.072 0.000 1.347 117 I HN -0.289 nan 8.210 nan 0.000 0.454 118 L N 4.130 125.192 121.223 -0.269 0.000 2.384 118 L HA 0.194 4.534 4.340 -0.000 0.000 0.258 118 L C 0.606 177.285 176.870 -0.318 0.000 1.266 118 L CA -0.256 54.411 54.840 -0.288 0.000 1.162 118 L CB 0.610 42.492 42.059 -0.294 0.000 1.375 118 L HN 0.425 nan 8.230 nan 0.000 0.420 119 V N -2.734 116.923 119.914 -0.430 0.000 3.337 119 V HA 0.347 4.467 4.120 -0.000 0.000 0.307 119 V C 0.103 175.859 176.094 -0.563 0.000 1.505 119 V CA -0.332 61.665 62.300 -0.505 0.000 1.072 119 V CB -0.487 31.068 31.823 -0.446 0.000 0.929 119 V HN 0.138 nan 8.190 nan 0.000 0.455 120 F N 0.763 120.657 119.950 -0.093 0.000 2.541 120 F HA 0.829 5.356 4.527 -0.000 0.000 0.331 120 F C 0.310 175.981 175.800 -0.215 0.000 1.057 120 F CA -1.033 56.880 58.000 -0.145 0.000 0.975 120 F CB 1.833 40.692 39.000 -0.236 0.000 1.246 120 F HN -0.162 nan 8.300 nan 0.000 0.484 121 K N 1.405 121.785 120.400 -0.032 0.000 2.589 121 K HA 0.341 4.660 4.320 -0.000 0.000 0.253 121 K C -1.900 174.677 176.600 -0.039 0.000 0.974 121 K CA -0.541 55.715 56.287 -0.052 0.000 0.835 121 K CB 1.565 34.053 32.500 -0.021 0.000 1.272 121 K HN 0.360 nan 8.250 nan 0.000 0.444 122 F N 2.273 122.250 119.950 0.045 0.000 2.438 122 F HA 0.158 4.685 4.527 -0.000 0.000 0.356 122 F C 0.834 176.741 175.800 0.178 0.000 1.099 122 F CA -0.091 57.948 58.000 0.065 0.000 1.185 122 F CB 0.895 39.781 39.000 -0.190 0.000 1.115 122 F HN 0.380 nan 8.300 nan 0.000 0.526 123 E N 4.956 125.442 120.200 0.477 0.000 2.102 123 E HA 0.151 4.500 4.350 -0.000 0.000 0.263 123 E C -0.540 176.317 176.600 0.428 0.000 0.894 123 E CA -0.797 55.841 56.400 0.397 0.000 0.746 123 E CB 0.700 30.610 29.700 0.350 0.000 1.129 123 E HN 0.533 nan 8.360 nan 0.000 0.416 124 K N 3.027 123.669 120.400 0.404 0.000 2.448 124 K HA 0.071 4.391 4.320 -0.000 0.000 0.278 124 K C -0.724 175.892 176.600 0.027 0.000 1.009 124 K CA -0.194 56.139 56.287 0.077 0.000 0.995 124 K CB 0.757 33.242 32.500 -0.026 0.000 0.917 124 K HN 0.282 nan 8.250 nan 0.000 0.481 125 V N 4.292 124.173 119.914 -0.056 0.000 2.407 125 V HA -0.015 4.105 4.120 -0.000 0.000 0.278 125 V C 1.168 177.263 176.094 0.003 0.000 1.037 125 V CA -0.020 62.288 62.300 0.013 0.000 0.900 125 V CB 1.385 33.232 31.823 0.041 0.000 0.983 125 V HN 1.036 nan 8.190 nan 0.000 0.459 126 S N 2.982 118.701 115.700 0.032 0.000 2.537 126 S HA -0.092 4.378 4.470 -0.000 0.000 0.240 126 S C 0.785 175.401 174.600 0.026 0.000 0.981 126 S CA 0.665 58.873 58.200 0.012 0.000 0.948 126 S CB -0.335 62.863 63.200 -0.003 0.000 0.759 126 S HN 0.778 nan 8.310 nan 0.000 0.531 127 H N 2.175 121.237 119.070 -0.013 0.000 2.700 127 H HA 0.599 5.155 4.556 -0.000 0.000 0.269 127 H C -0.625 174.702 175.328 -0.003 0.000 1.222 127 H CA -0.232 55.814 56.048 -0.003 0.000 1.254 127 H CB 0.039 29.808 29.762 0.011 0.000 1.413 127 H HN 0.471 nan 8.280 nan 0.000 0.507 128 S N 2.627 118.449 115.700 0.203 0.000 2.785 128 S HA -0.042 4.427 4.470 -0.000 0.000 0.286 128 S C 0.519 175.105 174.600 -0.023 0.000 0.918 128 S CA -1.018 57.232 58.200 0.084 0.000 0.866 128 S CB 0.143 63.355 63.200 0.019 0.000 1.087 128 S HN 0.598 nan 8.310 nan 0.000 0.472 129 N N 0.765 119.435 118.700 -0.050 0.000 2.467 129 N HA 0.034 4.773 4.740 -0.000 0.000 0.184 129 N C 0.464 175.835 175.510 -0.232 0.000 1.106 129 N CA 0.191 53.174 53.050 -0.112 0.000 0.892 129 N CB -0.172 38.272 38.487 -0.072 0.000 0.969 129 N HN 0.684 nan 8.380 nan 0.000 0.454 130 I N 1.246 121.696 120.570 -0.200 0.000 2.612 130 I HA 0.126 4.295 4.170 -0.000 0.000 0.295 130 I C -0.016 175.946 176.117 -0.258 0.000 1.011 130 I CA -0.609 60.544 61.300 -0.245 0.000 1.326 130 I CB 0.124 37.986 38.000 -0.229 0.000 1.427 130 I HN -0.048 nan 8.210 nan 0.000 0.537 131 H N 3.245 122.256 119.070 -0.097 0.000 2.788 131 H HA 0.400 4.956 4.556 -0.000 0.000 0.254 131 H C -0.266 174.929 175.328 -0.222 0.000 1.541 131 H CA -0.497 55.459 56.048 -0.153 0.000 1.295 131 H CB 0.450 30.180 29.762 -0.054 0.000 1.592 131 H HN 0.377 nan 8.280 nan 0.000 0.545 132 V N 0.927 120.729 119.914 -0.186 0.000 2.837 132 V HA 0.428 4.548 4.120 -0.000 0.000 0.310 132 V C -0.386 175.480 176.094 -0.379 0.000 1.059 132 V CA -0.954 61.267 62.300 -0.132 0.000 1.004 132 V CB 0.985 32.818 31.823 0.016 0.000 1.045 132 V HN 0.403 nan 8.190 nan 0.000 0.465 133 Y N -0.094 120.279 120.300 0.122 0.000 2.562 133 Y HA 0.593 5.143 4.550 -0.000 0.000 0.345 133 Y C 0.075 176.126 175.900 0.251 0.000 1.045 133 Y CA -0.997 57.212 58.100 0.182 0.000 1.028 133 Y CB 2.184 40.745 38.460 0.169 0.000 1.297 133 Y HN 0.506 nan 8.280 nan 0.000 0.463 134 K N 1.538 122.205 120.400 0.446 0.000 2.118 134 K HA 0.556 4.876 4.320 -0.000 0.000 0.254 134 K C -1.558 175.317 176.600 0.460 0.000 0.961 134 K CA -1.100 55.413 56.287 0.378 0.000 0.876 134 K CB 1.887 34.567 32.500 0.299 0.000 1.077 134 K HN 0.410 nan 8.250 nan 0.000 0.440 135 L N 4.040 125.495 121.223 0.387 0.000 2.276 135 L HA 0.343 4.683 4.340 -0.000 0.000 0.286 135 L C -1.107 175.930 176.870 0.278 0.000 1.024 135 L CA -0.235 54.742 54.840 0.228 0.000 0.826 135 L CB 0.421 42.550 42.059 0.116 0.000 1.211 135 L HN 0.488 nan 8.230 nan 0.000 0.422 136 L N 4.738 126.057 121.223 0.160 0.000 2.399 136 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 136 L C -0.890 176.093 176.870 0.188 0.000 1.114 136 L CA -0.615 54.255 54.840 0.049 0.000 0.804 136 L CB 1.050 43.051 42.059 -0.096 0.000 1.146 136 L HN 0.529 nan 8.230 nan 0.000 0.451 137 Y N 1.368 121.650 120.300 -0.030 0.000 2.429 137 Y HA 0.565 5.115 4.550 -0.000 0.000 0.342 137 Y C -0.597 175.220 175.900 -0.138 0.000 1.004 137 Y CA -1.562 56.505 58.100 -0.055 0.000 1.075 137 Y CB 1.435 39.893 38.460 -0.004 0.000 1.214 137 Y HN 0.580 nan 8.280 nan 0.000 0.455 138 c N 4.424 122.532 118.600 -0.820 0.000 2.848 138 c HA 0.569 5.139 4.570 -0.000 0.000 0.317 138 c C -0.339 173.245 174.090 -0.842 0.000 1.260 138 c CA -0.957 54.951 56.329 -0.703 0.000 1.656 138 c CB 1.889 44.169 42.510 -0.384 0.000 2.174 138 c HN 0.786 nan 8.230 nan 0.000 0.479 139 Q N 0.261 119.760 119.800 -0.502 0.000 2.173 139 Q HA 0.272 4.612 4.340 -0.000 0.000 0.186 139 Q C -0.116 175.748 176.000 -0.227 0.000 1.018 139 Q CA -0.219 55.383 55.803 -0.336 0.000 1.064 139 Q CB 0.251 28.872 28.738 -0.195 0.000 1.130 139 Q HN 0.714 nan 8.270 nan 0.000 0.553 140 H N 1.085 120.068 119.070 -0.146 0.000 2.579 140 H HA 0.175 4.731 4.556 -0.000 0.000 0.289 140 H C -0.719 174.561 175.328 -0.080 0.000 1.270 140 H CA 0.032 56.019 56.048 -0.101 0.000 1.060 140 H CB 0.176 29.895 29.762 -0.071 0.000 1.554 140 H HN 0.300 nan 8.280 nan 0.000 0.515 141 D N 1.182 121.605 120.400 0.039 0.000 2.590 141 D HA 0.051 4.691 4.640 -0.000 0.000 0.280 141 D C 0.959 177.267 176.300 0.013 0.000 1.197 141 D CA -0.175 53.843 54.000 0.030 0.000 0.967 141 D CB 0.407 41.208 40.800 0.002 0.000 0.987 141 D HN 0.256 nan 8.370 nan 0.000 0.508 142 E N 1.164 121.386 120.200 0.036 0.000 3.649 142 E HA -0.282 4.068 4.350 -0.000 0.000 0.305 142 E C 0.426 177.028 176.600 0.003 0.000 0.760 142 E CA 1.723 58.133 56.400 0.018 0.000 1.038 142 E CB -0.671 29.026 29.700 -0.005 0.000 1.531 142 E HN 0.624 nan 8.360 nan 0.000 0.459 143 E N -0.850 119.348 120.200 -0.004 0.000 1.728 143 E HA -0.009 4.341 4.350 -0.000 0.000 0.184 143 E C -0.720 175.871 176.600 -0.015 0.000 0.835 143 E CA 0.597 56.992 56.400 -0.009 0.000 1.178 143 E CB 0.122 29.819 29.700 -0.005 0.000 3.283 143 E HN 0.432 nan 8.360 nan 0.000 0.662 144 D N 0.643 121.032 120.400 -0.018 0.000 2.527 144 D HA 0.422 5.062 4.640 -0.000 0.000 0.233 144 D C -0.304 175.969 176.300 -0.045 0.000 1.063 144 D CA -0.706 53.278 54.000 -0.027 0.000 0.880 144 D CB 2.841 43.628 40.800 -0.021 0.000 1.457 144 D HN -0.057 nan 8.370 nan 0.000 0.475 145 V N -0.695 119.184 119.914 -0.059 0.000 3.001 145 V HA 0.867 4.986 4.120 -0.000 0.000 0.314 145 V C -1.662 174.375 176.094 -0.095 0.000 1.099 145 V CA -0.726 61.520 62.300 -0.091 0.000 0.989 145 V CB 1.943 33.703 31.823 -0.106 0.000 1.040 145 V HN 0.778 nan 8.190 nan 0.000 0.434 146 K N 3.657 123.976 120.400 -0.135 0.000 2.656 146 K HA 0.590 4.910 4.320 -0.000 0.000 0.253 146 K C -1.666 174.822 176.600 -0.187 0.000 1.002 146 K CA -0.075 56.134 56.287 -0.130 0.000 0.880 146 K CB 1.077 33.514 32.500 -0.107 0.000 1.232 146 K HN 0.951 nan 8.250 nan 0.000 0.456 147 c N 4.536 123.035 118.600 -0.169 0.000 2.184 147 c HA 0.417 4.986 4.570 -0.000 0.000 0.328 147 c C -0.036 173.938 174.090 -0.194 0.000 1.081 147 c CA -0.754 55.451 56.329 -0.206 0.000 1.533 147 c CB -0.509 41.895 42.510 -0.176 0.000 1.905 147 c HN 0.879 nan 8.230 nan 0.000 0.439 148 D N 0.480 120.767 120.400 -0.189 0.000 2.540 148 D HA 0.078 4.718 4.640 -0.000 0.000 0.229 148 D C 0.169 176.380 176.300 -0.148 0.000 1.250 148 D CA 0.067 53.977 54.000 -0.151 0.000 0.817 148 D CB 0.160 40.913 40.800 -0.079 0.000 1.060 148 D HN 0.599 nan 8.370 nan 0.000 0.508 149 Q N -0.450 119.235 119.800 -0.191 0.000 2.451 149 Q HA 0.528 4.868 4.340 -0.000 0.000 0.281 149 Q C -1.382 174.532 176.000 -0.144 0.000 1.099 149 Q CA -0.867 54.898 55.803 -0.063 0.000 0.806 149 Q CB 2.481 31.271 28.738 0.087 0.000 1.419 149 Q HN 0.093 nan 8.270 nan 0.000 0.427 150 Y N 0.113 120.495 120.300 0.137 0.000 2.524 150 Y HA 0.436 4.986 4.550 -0.000 0.000 0.344 150 Y C -0.194 175.795 175.900 0.148 0.000 1.012 150 Y CA -1.113 57.073 58.100 0.144 0.000 1.068 150 Y CB 1.426 39.956 38.460 0.116 0.000 1.249 150 Y HN 0.378 nan 8.280 nan 0.000 0.468 151 I N 2.340 123.117 120.570 0.346 0.000 2.315 151 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 151 I C 0.495 176.728 176.117 0.193 0.000 1.006 151 I CA 0.224 61.662 61.300 0.230 0.000 1.265 151 I CB 0.451 38.576 38.000 0.209 0.000 1.387 151 I HN 0.805 nan 8.210 nan 0.000 0.475 152 G N 6.864 115.752 108.800 0.146 0.000 3.251 152 G HA2 0.700 4.660 3.960 -0.000 0.000 0.248 152 G HA3 0.700 4.660 3.960 -0.000 0.000 0.248 152 G C -0.829 174.133 174.900 0.103 0.000 1.320 152 G CA -0.411 44.761 45.100 0.120 0.000 0.982 152 G HN 0.271 nan 8.290 nan 0.000 0.575 153 I N 0.173 120.804 120.570 0.101 0.000 2.603 153 I HA 0.417 4.587 4.170 -0.000 0.000 0.300 153 I C -1.106 175.096 176.117 0.143 0.000 1.017 153 I CA -0.718 60.642 61.300 0.101 0.000 1.098 153 I CB 1.613 39.661 38.000 0.079 0.000 1.279 153 I HN 0.635 nan 8.210 nan 0.000 0.437 154 H N 4.891 123.975 119.070 0.023 0.000 3.013 154 H HA 0.388 4.943 4.556 -0.000 0.000 0.326 154 H C -0.617 174.720 175.328 0.015 0.000 0.973 154 H CA -0.636 55.423 56.048 0.019 0.000 1.369 154 H CB 1.104 30.874 29.762 0.014 0.000 1.598 154 H HN 0.546 nan 8.280 nan 0.000 0.518 155 R N 3.853 124.138 120.500 -0.358 0.000 2.248 155 R HA 0.169 4.509 4.340 -0.000 0.000 0.328 155 R C -0.583 175.408 176.300 -0.515 0.000 1.067 155 R CA -0.523 55.395 56.100 -0.302 0.000 0.924 155 R CB 0.205 30.414 30.300 -0.152 0.000 1.013 155 R HN 0.807 nan 8.270 nan 0.000 0.454 156 D N 3.050 123.254 120.400 -0.327 0.000 2.451 156 D HA 0.011 4.651 4.640 -0.000 0.000 0.259 156 D C 0.960 177.191 176.300 -0.114 0.000 1.201 156 D CA -0.588 53.280 54.000 -0.220 0.000 1.028 156 D CB 0.576 41.339 40.800 -0.063 0.000 1.095 156 D HN 0.605 nan 8.370 nan 0.000 0.539 157 R N -0.424 120.045 120.500 -0.052 0.000 2.127 157 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 157 R C 0.518 176.803 176.300 -0.026 0.000 1.134 157 R CA 1.068 57.151 56.100 -0.029 0.000 0.975 157 R CB -0.691 29.605 30.300 -0.005 0.000 0.865 157 R HN 0.226 nan 8.270 nan 0.000 0.447 158 N N -0.202 118.483 118.700 -0.025 0.000 2.398 158 N HA 0.106 4.846 4.740 -0.000 0.000 0.188 158 N C 0.668 176.164 175.510 -0.024 0.000 1.122 158 N CA 0.948 53.986 53.050 -0.019 0.000 0.866 158 N CB 1.276 39.755 38.487 -0.013 0.000 0.970 158 N HN 0.596 nan 8.380 nan 0.000 0.462 159 G N -0.374 108.405 108.800 -0.035 0.000 2.232 159 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.226 159 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.226 159 G C -0.025 174.854 174.900 -0.035 0.000 0.996 159 G CA -0.498 44.583 45.100 -0.032 0.000 0.626 159 G HN 0.304 nan 8.290 nan 0.000 0.509 160 N N 1.018 119.696 118.700 -0.036 0.000 2.454 160 N HA 0.278 5.018 4.740 -0.000 0.000 0.254 160 N C 0.361 175.847 175.510 -0.040 0.000 1.228 160 N CA 0.379 53.410 53.050 -0.031 0.000 0.900 160 N CB 0.303 38.776 38.487 -0.024 0.000 1.089 160 N HN 0.480 nan 8.380 nan 0.000 0.449 161 R N 2.297 122.784 120.500 -0.021 0.000 2.937 161 R HA 0.224 4.564 4.340 -0.000 0.000 0.264 161 R C 0.006 176.309 176.300 0.005 0.000 1.334 161 R CA -0.502 55.591 56.100 -0.011 0.000 1.516 161 R CB 0.640 30.945 30.300 0.008 0.000 1.187 161 R HN 0.304 nan 8.270 nan 0.000 0.609 162 R N 1.072 121.580 120.500 0.013 0.000 2.694 162 R HA 0.135 4.475 4.340 -0.000 0.000 0.268 162 R C -0.254 176.067 176.300 0.034 0.000 1.061 162 R CA -0.486 55.627 56.100 0.022 0.000 1.133 162 R CB 0.458 30.793 30.300 0.057 0.000 1.020 162 R HN 0.075 nan 8.270 nan 0.000 0.475 163 L N 2.918 124.132 121.223 -0.014 0.000 2.262 163 L HA 0.273 4.613 4.340 -0.000 0.000 0.288 163 L C -0.094 176.772 176.870 -0.007 0.000 1.035 163 L CA -0.074 54.759 54.840 -0.012 0.000 0.820 163 L CB 1.377 43.384 42.059 -0.087 0.000 1.204 163 L HN 0.475 nan 8.230 nan 0.000 0.424 164 V N 1.250 121.183 119.914 0.032 0.000 3.158 164 V HA 0.682 4.802 4.120 -0.000 0.000 0.311 164 V C -0.148 175.967 176.094 0.035 0.000 1.181 164 V CA -1.089 61.217 62.300 0.010 0.000 1.054 164 V CB 1.940 33.762 31.823 -0.002 0.000 1.085 164 V HN 0.158 nan 8.190 nan 0.000 0.446 165 V N 2.004 121.929 119.914 0.018 0.000 2.583 165 V HA 0.510 4.629 4.120 -0.000 0.000 0.287 165 V C 0.693 176.839 176.094 0.087 0.000 1.051 165 V CA 0.556 62.902 62.300 0.077 0.000 1.010 165 V CB 1.042 32.915 31.823 0.083 0.000 0.988 165 V HN 1.207 nan 8.190 nan 0.000 0.478 166 T N 1.293 115.927 114.554 0.134 0.000 2.888 166 T HA 0.561 4.911 4.350 -0.000 0.000 0.284 166 T C -0.425 174.342 174.700 0.112 0.000 1.017 166 T CA -0.968 61.199 62.100 0.112 0.000 1.022 166 T CB 1.574 70.505 68.868 0.105 0.000 1.013 166 T HN 0.665 nan 8.240 nan 0.000 0.465 167 E N 2.808 123.052 120.200 0.073 0.000 1.802 167 E HA 0.354 4.704 4.350 -0.000 0.000 0.265 167 E C 0.265 176.897 176.600 0.053 0.000 1.168 167 E CA -0.519 55.915 56.400 0.056 0.000 1.033 167 E CB -0.245 29.476 29.700 0.035 0.000 1.095 167 E HN 0.626 nan 8.360 nan 0.000 0.436 168 E N 1.042 121.278 120.200 0.060 0.000 3.171 168 E HA -0.178 4.171 4.350 -0.000 0.000 0.221 168 E C -0.472 176.146 176.600 0.030 0.000 1.355 168 E CA 0.072 56.495 56.400 0.038 0.000 1.918 168 E CB -0.791 28.922 29.700 0.022 0.000 2.080 168 E HN 0.572 nan 8.360 nan 0.000 0.551 169 N N 3.333 122.038 118.700 0.008 0.000 1.676 169 N HA -0.066 4.674 4.740 -0.000 0.000 0.320 169 N C -2.090 173.430 175.510 0.016 0.000 1.302 169 N CA 0.743 53.792 53.050 -0.002 0.000 0.862 169 N CB -0.476 38.012 38.487 0.002 0.000 1.159 169 N HN 0.170 nan 8.380 nan 0.000 0.496 170 P HA 0.266 nan 4.420 nan 0.000 0.293 170 P C 0.242 177.558 177.300 0.028 0.000 1.291 170 P CA -0.698 62.402 63.100 0.001 0.000 0.867 170 P CB 1.388 32.989 31.700 -0.166 0.000 1.074 171 L N 1.767 123.046 121.223 0.093 0.000 2.483 171 L HA 0.098 4.438 4.340 -0.000 0.000 0.275 171 L C 0.871 177.823 176.870 0.136 0.000 1.220 171 L CA 0.565 55.477 54.840 0.121 0.000 0.833 171 L CB 0.134 42.287 42.059 0.157 0.000 1.102 171 L HN 0.418 nan 8.230 nan 0.000 0.490 172 E N 3.678 123.969 120.200 0.151 0.000 2.241 172 E HA 0.461 4.811 4.350 -0.000 0.000 0.263 172 E C -1.399 175.332 176.600 0.219 0.000 0.882 172 E CA -0.480 56.026 56.400 0.176 0.000 0.769 172 E CB 2.072 31.849 29.700 0.129 0.000 1.185 172 E HN 0.369 nan 8.360 nan 0.000 0.415 173 L N 2.091 123.474 121.223 0.267 0.000 2.319 173 L HA 0.702 5.041 4.340 -0.000 0.000 0.267 173 L C -0.381 176.636 176.870 0.245 0.000 1.011 173 L CA -1.366 53.633 54.840 0.266 0.000 0.818 173 L CB 1.782 44.030 42.059 0.314 0.000 1.316 173 L HN 0.304 nan 8.230 nan 0.000 0.432 174 V N 0.146 120.175 119.914 0.192 0.000 2.656 174 V HA 0.589 4.709 4.120 -0.000 0.000 0.307 174 V C -0.672 175.506 176.094 0.140 0.000 1.051 174 V CA -0.737 61.658 62.300 0.158 0.000 0.893 174 V CB 1.779 33.650 31.823 0.081 0.000 0.999 174 V HN 0.572 nan 8.190 nan 0.000 0.426 175 L N 5.035 126.318 121.223 0.100 0.000 2.289 175 L HA 0.626 4.966 4.340 -0.000 0.000 0.285 175 L C -0.922 176.068 176.870 0.201 0.000 1.049 175 L CA -0.535 54.358 54.840 0.087 0.000 0.804 175 L CB 1.408 43.368 42.059 -0.165 0.000 1.195 175 L HN 0.499 nan 8.230 nan 0.000 0.428 176 L N 4.279 125.674 121.223 0.286 0.000 2.319 176 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 176 L C 0.259 177.284 176.870 0.258 0.000 1.005 176 L CA -0.371 54.635 54.840 0.278 0.000 0.828 176 L CB 1.224 43.450 42.059 0.279 0.000 1.227 176 L HN 0.392 nan 8.230 nan 0.000 0.415 177 K N 2.534 123.041 120.400 0.179 0.000 2.473 177 K HA 0.200 4.519 4.320 -0.000 0.000 0.277 177 K C 0.152 176.671 176.600 -0.136 0.000 1.052 177 K CA 0.136 56.335 56.287 -0.147 0.000 1.114 177 K CB 0.690 33.147 32.500 -0.072 0.000 0.869 177 K HN 0.765 nan 8.250 nan 0.000 0.481 178 A N 0.000 122.601 122.820 -0.366 0.000 2.254 178 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 178 A CA 0.000 51.840 52.037 -0.328 0.000 0.836 178 A CB 0.000 18.530 19.000 -0.783 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486