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 1x83_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE FRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.557 176.600 -0.071 0.000 1.382 4 E CA 0.000 56.316 56.400 -0.141 0.000 0.976 4 E CB 0.000 29.599 29.700 -0.168 0.000 0.812 5 H N -1.285 117.757 119.070 -0.048 0.000 2.949 5 H HA 0.755 5.295 4.556 -0.027 0.000 0.356 5 H C -0.417 174.852 175.328 -0.100 0.000 1.212 5 H CA -0.764 55.240 56.048 -0.072 0.000 1.136 5 H CB 1.610 31.341 29.762 -0.050 0.000 1.869 5 H HN 0.290 nan 8.280 nan 0.000 0.556 6 V N -0.722 119.205 119.914 0.021 0.000 2.881 6 V HA 0.569 4.655 4.120 -0.057 0.000 0.316 6 V C -0.050 176.115 176.094 0.119 0.000 1.070 6 V CA -1.135 61.153 62.300 -0.021 0.000 0.976 6 V CB 1.605 33.172 31.823 -0.427 0.000 1.038 6 V HN 0.670 nan 8.190 nan 0.000 0.446 7 I N 3.192 123.869 120.570 0.178 0.000 2.312 7 I HA 0.368 4.504 4.170 -0.057 0.000 0.290 7 I C -0.191 175.995 176.117 0.115 0.000 1.008 7 I CA -0.368 61.011 61.300 0.131 0.000 1.226 7 I CB 1.326 39.417 38.000 0.152 0.000 1.371 7 I HN 0.496 nan 8.210 nan 0.000 0.468 8 L N 7.192 128.445 121.223 0.050 0.000 2.416 8 L HA 0.352 4.659 4.340 -0.057 0.000 0.272 8 L C -0.323 176.568 176.870 0.035 0.000 1.161 8 L CA -0.079 54.787 54.840 0.043 0.000 0.845 8 L CB 0.504 42.563 42.059 -0.001 0.000 1.119 8 L HN 0.430 nan 8.230 nan 0.000 0.464 9 L N 3.398 124.640 121.223 0.032 0.000 2.362 9 L HA 0.423 4.729 4.340 -0.057 0.000 0.271 9 L C 0.143 177.013 176.870 -0.000 0.000 1.002 9 L CA -0.669 54.180 54.840 0.015 0.000 0.818 9 L CB 1.869 43.935 42.059 0.011 0.000 1.298 9 L HN 0.730 nan 8.230 nan 0.000 0.420 10 N N 1.506 120.205 118.700 -0.002 0.000 2.328 10 N HA 0.277 4.983 4.740 -0.057 0.000 0.277 10 N C 1.078 176.582 175.510 -0.010 0.000 1.286 10 N CA -0.108 52.938 53.050 -0.006 0.000 0.949 10 N CB 0.888 39.372 38.487 -0.004 0.000 1.136 10 N HN 0.631 nan 8.380 nan 0.000 0.550 11 A N -0.284 122.530 122.820 -0.010 0.000 1.859 11 A HA -0.197 4.089 4.320 -0.057 0.000 0.218 11 A C 1.407 178.986 177.584 -0.009 0.000 1.209 11 A CA 1.307 53.337 52.037 -0.011 0.000 0.639 11 A CB -0.801 18.194 19.000 -0.007 0.000 0.835 11 A HN 0.741 nan 8.150 nan 0.000 0.450 12 Q N -1.077 118.721 119.800 -0.003 0.000 2.524 12 Q HA 0.220 4.526 4.340 -0.057 0.000 0.246 12 Q C 0.841 176.842 176.000 0.002 0.000 1.063 12 Q CA 0.740 56.544 55.803 0.002 0.000 0.945 12 Q CB 0.380 29.121 28.738 0.006 0.000 1.292 12 Q HN 0.383 nan 8.270 nan 0.000 0.518 13 G N 0.824 109.628 108.800 0.007 0.000 3.397 13 G HA2 0.209 4.135 3.960 -0.057 0.000 0.248 13 G HA3 0.209 4.135 3.960 -0.057 0.000 0.248 13 G C -0.066 174.844 174.900 0.017 0.000 1.284 13 G CA -0.210 44.895 45.100 0.009 0.000 1.570 13 G HN 0.227 nan 8.290 nan 0.000 0.587 14 V N 1.460 121.381 119.914 0.013 0.000 2.432 14 V HA 0.168 4.254 4.120 -0.057 0.000 0.271 14 V C -1.799 174.304 176.094 0.015 0.000 1.046 14 V CA -1.758 60.551 62.300 0.015 0.000 0.945 14 V CB 1.568 33.397 31.823 0.010 0.000 0.992 14 V HN 0.151 nan 8.190 nan 0.000 0.471 15 P HA 0.037 nan 4.420 nan 0.000 0.261 15 P C 0.684 177.986 177.300 0.005 0.000 1.173 15 P CA 0.543 63.655 63.100 0.019 0.000 0.760 15 P CB 0.424 32.137 31.700 0.023 0.000 0.783 16 T N -0.104 114.449 114.554 -0.002 0.000 3.058 16 T HA 0.545 4.861 4.350 -0.057 0.000 0.278 16 T C 0.506 175.191 174.700 -0.024 0.000 0.974 16 T CA 0.156 62.250 62.100 -0.012 0.000 0.893 16 T CB 0.001 68.863 68.868 -0.010 0.000 1.138 16 T HN 0.594 nan 8.240 nan 0.000 0.529 17 G N 0.889 109.670 108.800 -0.032 0.000 2.343 17 G HA2 0.442 4.368 3.960 -0.057 0.000 0.289 17 G HA3 0.442 4.368 3.960 -0.057 0.000 0.289 17 G C -1.090 173.766 174.900 -0.073 0.000 1.295 17 G CA -0.131 44.935 45.100 -0.057 0.000 0.869 17 G HN 0.894 nan 8.290 nan 0.000 0.522 18 T N -2.078 112.412 114.554 -0.105 0.000 2.883 18 T HA 0.824 5.140 4.350 -0.057 0.000 0.296 18 T C -0.764 173.880 174.700 -0.092 0.000 1.117 18 T CA -0.850 61.176 62.100 -0.122 0.000 1.006 18 T CB 2.001 70.692 68.868 -0.296 0.000 1.191 18 T HN 0.880 nan 8.240 nan 0.000 0.508 19 L N 0.780 121.958 121.223 -0.075 0.000 2.388 19 L HA 0.558 4.864 4.340 -0.057 0.000 0.264 19 L C 0.046 176.893 176.870 -0.037 0.000 0.998 19 L CA -1.205 53.587 54.840 -0.080 0.000 0.817 19 L CB 2.147 44.123 42.059 -0.139 0.000 1.338 19 L HN 0.761 nan 8.230 nan 0.000 0.414 20 E N 2.398 122.585 120.200 -0.023 0.000 2.414 20 E HA -0.058 4.258 4.350 -0.057 0.000 0.263 20 E C 0.437 177.032 176.600 -0.008 0.000 1.000 20 E CA 0.293 56.703 56.400 0.016 0.000 0.914 20 E CB 1.233 30.949 29.700 0.026 0.000 0.948 20 E HN 0.555 nan 8.360 nan 0.000 0.444 21 K N 4.263 124.661 120.400 -0.004 0.000 2.063 21 K HA -0.215 4.071 4.320 -0.057 0.000 0.208 21 K C 1.806 178.478 176.600 0.121 0.000 1.048 21 K CA 1.037 57.304 56.287 -0.032 0.000 0.928 21 K CB -0.258 32.196 32.500 -0.077 0.000 0.713 21 K HN 0.525 nan 8.250 nan 0.000 0.442 22 Y N 0.860 121.149 120.300 -0.017 0.000 2.128 22 Y HA -0.155 4.354 4.550 -0.069 0.000 0.284 22 Y C 1.937 177.846 175.900 0.016 0.000 1.154 22 Y CA 1.328 59.433 58.100 0.009 0.000 1.149 22 Y CB -0.761 37.696 38.460 -0.005 0.000 0.976 22 Y HN 0.148 nan 8.280 nan 0.000 0.505 23 A N -0.564 122.292 122.820 0.060 0.000 2.206 23 A HA 0.263 4.550 4.320 -0.057 0.000 0.211 23 A C 2.301 179.837 177.584 -0.081 0.000 1.158 23 A CA 0.921 52.913 52.037 -0.074 0.000 0.761 23 A CB -0.940 18.004 19.000 -0.094 0.000 0.801 23 A HN 0.428 nan 8.150 nan 0.000 0.473 24 A N -0.741 122.013 122.820 -0.110 0.000 2.016 24 A HA 0.082 4.368 4.320 -0.057 0.000 0.217 24 A C 0.603 177.940 177.584 -0.413 0.000 1.162 24 A CA 0.522 52.358 52.037 -0.335 0.000 0.662 24 A CB -0.372 18.257 19.000 -0.618 0.000 0.812 24 A HN 0.583 nan 8.150 nan 0.000 0.450 25 H N 0.129 119.168 119.070 -0.052 0.000 2.641 25 H HA 0.491 5.012 4.556 -0.058 0.000 0.295 25 H C 0.455 175.793 175.328 0.015 0.000 1.070 25 H CA 0.477 56.536 56.048 0.019 0.000 1.257 25 H CB 0.981 30.788 29.762 0.075 0.000 1.393 25 H HN 0.373 nan 8.280 nan 0.000 0.464 26 T N -1.237 113.360 114.554 0.072 0.000 2.669 26 T HA 0.574 4.891 4.350 -0.057 0.000 0.283 26 T C 1.362 176.081 174.700 0.031 0.000 1.019 26 T CA -0.402 61.717 62.100 0.032 0.000 1.039 26 T CB 0.901 69.763 68.868 -0.011 0.000 1.374 26 T HN 0.365 nan 8.240 nan 0.000 0.523 27 A N -0.255 122.570 122.820 0.007 0.000 2.172 27 A HA 0.141 4.427 4.320 -0.057 0.000 0.216 27 A C 0.958 178.548 177.584 0.011 0.000 1.154 27 A CA 1.106 53.146 52.037 0.005 0.000 0.701 27 A CB -0.673 18.324 19.000 -0.006 0.000 0.789 27 A HN 0.747 nan 8.150 nan 0.000 0.465 28 D N 0.012 120.415 120.400 0.005 0.000 2.891 28 D HA 0.146 4.752 4.640 -0.057 0.000 0.312 28 D C -0.513 175.784 176.300 -0.004 0.000 1.354 28 D CA 0.062 54.062 54.000 -0.000 0.000 0.838 28 D CB 0.117 40.910 40.800 -0.011 0.000 1.117 28 D HN 0.067 nan 8.370 nan 0.000 0.473 29 T N 1.198 115.759 114.554 0.012 0.000 2.871 29 T HA 0.068 4.384 4.350 -0.057 0.000 0.296 29 T C 0.975 175.677 174.700 0.003 0.000 0.998 29 T CA 0.126 62.227 62.100 0.002 0.000 1.162 29 T CB 0.897 69.802 68.868 0.060 0.000 0.947 29 T HN -0.034 nan 8.240 nan 0.000 0.536 30 R N 1.680 122.176 120.500 -0.007 0.000 2.539 30 R HA 0.282 4.588 4.340 -0.057 0.000 0.275 30 R C 0.114 176.456 176.300 0.070 0.000 1.077 30 R CA -1.002 55.102 56.100 0.007 0.000 1.097 30 R CB 0.330 30.619 30.300 -0.018 0.000 1.018 30 R HN 0.405 nan 8.270 nan 0.000 0.483 31 L N 5.054 126.279 121.223 0.003 0.000 2.601 31 L HA -0.049 4.257 4.340 -0.057 0.000 0.277 31 L C -0.048 176.842 176.870 0.033 0.000 1.219 31 L CA 1.158 55.968 54.840 -0.050 0.000 0.915 31 L CB -0.270 41.749 42.059 -0.068 0.000 1.160 31 L HN 0.662 nan 8.230 nan 0.000 0.494 32 H N 3.242 122.268 119.070 -0.072 0.000 2.966 32 H HA 0.390 4.920 4.556 -0.044 0.000 0.330 32 H C -1.412 173.925 175.328 0.016 0.000 1.292 32 H CA -1.371 54.662 56.048 -0.025 0.000 1.127 32 H CB 0.891 30.635 29.762 -0.030 0.000 1.863 32 H HN 0.498 nan 8.280 nan 0.000 0.543 33 L N 1.231 122.560 121.223 0.177 0.000 2.349 33 L HA 0.628 4.934 4.340 -0.057 0.000 0.275 33 L C -0.158 176.833 176.870 0.202 0.000 1.115 33 L CA 0.279 55.199 54.840 0.134 0.000 0.820 33 L CB 0.302 42.460 42.059 0.165 0.000 1.135 33 L HN 0.922 nan 8.230 nan 0.000 0.445 34 A N 4.016 126.887 122.820 0.083 0.000 2.504 34 A HA 0.880 5.166 4.320 -0.057 0.000 0.285 34 A C -1.303 176.360 177.584 0.130 0.000 1.261 34 A CA -0.437 51.599 52.037 -0.003 0.000 0.741 34 A CB 1.170 20.039 19.000 -0.218 0.000 1.327 34 A HN 0.716 nan 8.150 nan 0.000 0.441 35 F N -1.310 118.634 119.950 -0.010 0.000 2.629 35 F HA 0.871 5.361 4.527 -0.062 0.000 0.316 35 F C -0.342 175.490 175.800 0.053 0.000 1.081 35 F CA -0.654 57.420 58.000 0.123 0.000 0.954 35 F CB 1.585 40.688 39.000 0.172 0.000 1.337 35 F HN 0.695 nan 8.300 nan 0.000 0.474 36 S N 1.078 116.969 115.700 0.317 0.000 2.536 36 S HA 0.806 5.242 4.470 -0.057 0.000 0.287 36 S C -1.445 173.443 174.600 0.480 0.000 1.101 36 S CA -0.273 58.041 58.200 0.191 0.000 0.950 36 S CB 1.617 64.874 63.200 0.095 0.000 1.056 36 S HN 0.881 nan 8.310 nan 0.000 0.481 37 S N 2.174 118.092 115.700 0.364 0.000 2.548 37 S HA 0.710 5.146 4.470 -0.057 0.000 0.286 37 S C -1.992 172.717 174.600 0.181 0.000 1.098 37 S CA -0.566 57.875 58.200 0.402 0.000 0.930 37 S CB 0.699 64.118 63.200 0.364 0.000 1.070 37 S HN 0.710 nan 8.310 nan 0.000 0.480 38 W N 3.000 124.301 121.300 0.002 0.000 2.471 38 W HA 0.624 5.250 4.660 -0.057 0.000 0.318 38 W C -0.960 175.430 176.519 -0.216 0.000 1.034 38 W CA -0.544 56.708 57.345 -0.156 0.000 1.224 38 W CB 0.477 29.848 29.460 -0.150 0.000 1.335 38 W HN 0.289 nan 8.180 nan 0.000 0.452 39 L N 3.937 125.067 121.223 -0.155 0.000 2.317 39 L HA 0.636 4.942 4.340 -0.057 0.000 0.281 39 L C -0.770 176.000 176.870 -0.167 0.000 1.024 39 L CA -0.894 53.919 54.840 -0.045 0.000 0.810 39 L CB 0.901 42.962 42.059 0.004 0.000 1.240 39 L HN 0.160 nan 8.230 nan 0.000 0.427 40 F N 1.048 121.149 119.950 0.251 0.000 2.532 40 F HA 0.392 4.885 4.527 -0.057 0.000 0.321 40 F C 0.409 176.430 175.800 0.368 0.000 1.089 40 F CA -0.985 57.225 58.000 0.351 0.000 0.926 40 F CB 1.487 40.682 39.000 0.325 0.000 1.168 40 F HN 0.513 nan 8.300 nan 0.000 0.459 41 N N 1.170 120.163 118.700 0.488 0.000 2.405 41 N HA 0.386 5.092 4.740 -0.057 0.000 0.269 41 N C 0.795 176.393 175.510 0.145 0.000 1.249 41 N CA -0.166 52.977 53.050 0.154 0.000 0.974 41 N CB 0.101 38.382 38.487 -0.343 0.000 1.204 41 N HN 0.623 nan 8.380 nan 0.000 0.565 42 A N -0.362 122.486 122.820 0.047 0.000 2.024 42 A HA -0.175 4.111 4.320 -0.057 0.000 0.220 42 A C 1.712 179.315 177.584 0.031 0.000 1.164 42 A CA 1.260 53.322 52.037 0.041 0.000 0.643 42 A CB -0.669 18.333 19.000 0.004 0.000 0.806 42 A HN 0.696 nan 8.150 nan 0.000 0.451 43 K N -1.815 118.588 120.400 0.005 0.000 2.432 43 K HA 0.119 4.405 4.320 -0.057 0.000 0.196 43 K C 1.244 177.889 176.600 0.075 0.000 1.038 43 K CA 0.629 56.924 56.287 0.014 0.000 0.986 43 K CB -0.061 32.422 32.500 -0.029 0.000 0.782 43 K HN 0.708 nan 8.250 nan 0.000 0.485 44 G N 1.459 110.352 108.800 0.156 0.000 2.195 44 G HA2 -0.258 3.668 3.960 -0.057 0.000 0.224 44 G HA3 -0.258 3.668 3.960 -0.057 0.000 0.224 44 G C -0.158 174.972 174.900 0.383 0.000 0.990 44 G CA -0.290 44.950 45.100 0.232 0.000 0.639 44 G HN 0.345 nan 8.290 nan 0.000 0.514 45 Q N -0.091 119.903 119.800 0.323 0.000 2.373 45 Q HA 0.568 4.874 4.340 -0.057 0.000 0.255 45 Q C 0.067 176.368 176.000 0.503 0.000 0.980 45 Q CA -0.370 55.664 55.803 0.386 0.000 0.882 45 Q CB 1.698 30.647 28.738 0.352 0.000 1.249 45 Q HN 0.433 nan 8.270 nan 0.000 0.438 46 L N 2.906 124.304 121.223 0.291 0.000 2.292 46 L HA 0.299 4.605 4.340 -0.057 0.000 0.284 46 L C -1.189 175.620 176.870 -0.103 0.000 1.065 46 L CA -0.551 54.212 54.840 -0.129 0.000 0.806 46 L CB 0.830 42.769 42.059 -0.200 0.000 1.175 46 L HN 0.521 nan 8.230 nan 0.000 0.431 47 L N 6.662 127.656 121.223 -0.381 0.000 2.278 47 L HA 0.466 4.772 4.340 -0.057 0.000 0.287 47 L C -0.752 175.870 176.870 -0.413 0.000 1.072 47 L CA 0.264 54.690 54.840 -0.690 0.000 0.819 47 L CB 0.888 42.319 42.059 -1.046 0.000 1.176 47 L HN 0.463 nan 8.230 nan 0.000 0.435 48 V N 4.230 123.994 119.914 -0.249 0.000 2.547 48 V HA 0.682 4.768 4.120 -0.057 0.000 0.299 48 V C 0.353 176.500 176.094 0.088 0.000 1.040 48 V CA -0.286 61.958 62.300 -0.095 0.000 0.913 48 V CB 1.820 33.633 31.823 -0.016 0.000 0.992 48 V HN 0.922 nan 8.190 nan 0.000 0.449 49 T N 1.968 116.562 114.554 0.065 0.000 2.930 49 T HA 0.705 5.021 4.350 -0.057 0.000 0.290 49 T C -0.578 174.032 174.700 -0.150 0.000 1.052 49 T CA -0.933 61.173 62.100 0.010 0.000 1.017 49 T CB 2.095 70.903 68.868 -0.100 0.000 1.137 49 T HN 0.621 nan 8.240 nan 0.000 0.511 50 R N 0.577 120.765 120.500 -0.520 0.000 2.437 50 R HA 0.459 4.765 4.340 -0.057 0.000 0.310 50 R C -0.319 175.734 176.300 -0.412 0.000 0.955 50 R CA -0.775 54.806 56.100 -0.864 0.000 0.851 50 R CB 1.040 30.337 30.300 -1.670 0.000 1.161 50 R HN 0.650 nan 8.270 nan 0.000 0.446 51 R N 2.124 122.464 120.500 -0.268 0.000 2.537 51 R HA 0.149 4.455 4.340 -0.057 0.000 0.280 51 R C 0.108 176.334 176.300 -0.123 0.000 1.058 51 R CA 0.122 56.152 56.100 -0.117 0.000 1.057 51 R CB 0.849 31.150 30.300 0.002 0.000 0.973 51 R HN 0.654 nan 8.270 nan 0.000 0.438 52 A N 3.117 125.888 122.820 -0.082 0.000 2.448 52 A HA 0.011 4.297 4.320 -0.057 0.000 0.239 52 A C 1.258 178.812 177.584 -0.050 0.000 1.080 52 A CA -0.175 51.820 52.037 -0.071 0.000 0.779 52 A CB 0.162 19.132 19.000 -0.050 0.000 1.026 52 A HN 0.858 nan 8.150 nan 0.000 0.499 53 L N 1.266 122.461 121.223 -0.047 0.000 2.465 53 L HA -0.104 4.202 4.340 -0.057 0.000 0.224 53 L C 2.150 179.010 176.870 -0.017 0.000 1.145 53 L CA 1.346 56.167 54.840 -0.031 0.000 0.834 53 L CB -0.324 41.717 42.059 -0.030 0.000 0.944 53 L HN 0.881 nan 8.230 nan 0.000 0.451 54 S N -2.397 113.291 115.700 -0.020 0.000 2.575 54 S HA 0.087 4.524 4.470 -0.057 0.000 0.215 54 S C 0.849 175.441 174.600 -0.013 0.000 0.966 54 S CA -0.312 57.878 58.200 -0.016 0.000 0.911 54 S CB -0.029 63.154 63.200 -0.027 0.000 0.780 54 S HN 0.143 nan 8.310 nan 0.000 0.514 55 K N 2.031 122.430 120.400 -0.002 0.000 2.382 55 K HA 0.150 4.436 4.320 -0.057 0.000 0.275 55 K C 0.960 177.578 176.600 0.030 0.000 1.009 55 K CA -0.096 56.198 56.287 0.012 0.000 0.970 55 K CB 0.861 33.384 32.500 0.039 0.000 0.934 55 K HN 0.221 nan 8.250 nan 0.000 0.479 56 K N 1.248 121.664 120.400 0.028 0.000 2.155 56 K HA -0.048 4.238 4.320 -0.057 0.000 0.203 56 K C 0.232 176.866 176.600 0.058 0.000 1.052 56 K CA 0.883 57.205 56.287 0.059 0.000 0.948 56 K CB 0.251 32.812 32.500 0.101 0.000 0.728 56 K HN 0.592 nan 8.250 nan 0.000 0.448 57 A N 0.183 123.065 122.820 0.103 0.000 2.318 57 A HA 0.332 4.618 4.320 -0.057 0.000 0.324 57 A C -0.876 176.966 177.584 0.429 0.000 1.170 57 A CA -0.579 51.592 52.037 0.223 0.000 0.810 57 A CB 0.183 19.425 19.000 0.404 0.000 1.198 57 A HN 0.465 nan 8.150 nan 0.000 0.484 58 W N 1.003 122.399 121.300 0.160 0.000 6.486 58 W HA -0.123 4.500 4.660 -0.061 0.000 0.411 58 W C -2.220 174.341 176.519 0.070 0.000 1.595 58 W CA 0.476 57.908 57.345 0.146 0.000 1.075 58 W CB -1.973 27.654 29.460 0.279 0.000 2.798 58 W HN 0.533 nan 8.180 nan 0.000 1.534 59 P HA 0.219 nan 4.420 nan 0.000 0.271 59 P C 0.983 178.301 177.300 0.029 0.000 1.218 59 P CA 1.678 64.816 63.100 0.064 0.000 0.780 59 P CB 0.797 32.509 31.700 0.019 0.000 0.901 60 G N 0.892 109.670 108.800 -0.037 0.000 2.153 60 G HA2 -0.189 3.737 3.960 -0.057 0.000 0.252 60 G HA3 -0.189 3.737 3.960 -0.057 0.000 0.252 60 G C -0.087 174.730 174.900 -0.139 0.000 0.994 60 G CA -0.082 44.954 45.100 -0.108 0.000 0.698 60 G HN 0.532 nan 8.290 nan 0.000 0.521 61 V N 0.030 119.894 119.914 -0.083 0.000 2.472 61 V HA 0.608 4.694 4.120 -0.057 0.000 0.290 61 V C 0.457 176.461 176.094 -0.150 0.000 1.037 61 V CA -0.901 61.377 62.300 -0.036 0.000 0.908 61 V CB 1.130 33.038 31.823 0.141 0.000 0.985 61 V HN 0.305 nan 8.190 nan 0.000 0.454 62 W N 3.170 124.425 121.300 -0.075 0.000 2.238 62 W HA 0.540 5.167 4.660 -0.055 0.000 0.321 62 W C 0.716 177.195 176.519 -0.067 0.000 1.293 62 W CA 0.539 57.850 57.345 -0.057 0.000 1.204 62 W CB 1.098 30.525 29.460 -0.055 0.000 1.167 62 W HN 0.618 nan 8.180 nan 0.000 0.553 63 T N 1.729 116.359 114.554 0.127 0.000 2.731 63 T HA 0.291 4.607 4.350 -0.057 0.000 0.300 63 T C -0.293 174.262 174.700 -0.241 0.000 1.283 63 T CA -0.906 61.123 62.100 -0.118 0.000 1.005 63 T CB 0.423 69.223 68.868 -0.114 0.000 1.420 63 T HN 0.470 nan 8.240 nan 0.000 0.503 64 N N 0.455 118.868 118.700 -0.479 0.000 2.285 64 N HA 0.282 4.988 4.740 -0.057 0.000 0.262 64 N C 1.289 176.520 175.510 -0.465 0.000 1.299 64 N CA 0.109 52.675 53.050 -0.806 0.000 0.930 64 N CB 0.095 37.536 38.487 -1.743 0.000 1.157 64 N HN 0.363 nan 8.380 nan 0.000 0.532 65 S N -1.355 114.064 115.700 -0.469 0.000 2.351 65 S HA -0.084 4.352 4.470 -0.057 0.000 0.220 65 S C 0.643 175.143 174.600 -0.167 0.000 1.035 65 S CA 1.044 59.072 58.200 -0.287 0.000 1.031 65 S CB -0.269 62.777 63.200 -0.256 0.000 0.928 65 S HN 0.510 nan 8.310 nan 0.000 0.433 66 V N 0.226 120.079 119.914 -0.101 0.000 2.817 66 V HA 0.533 4.619 4.120 -0.057 0.000 0.303 66 V C -1.686 174.392 176.094 -0.027 0.000 1.151 66 V CA -0.846 61.448 62.300 -0.010 0.000 0.929 66 V CB 1.361 33.245 31.823 0.101 0.000 1.030 66 V HN 0.443 nan 8.190 nan 0.000 0.427 67 C N 4.573 123.741 119.300 -0.220 0.000 2.802 67 C HA 1.086 5.512 4.460 -0.057 0.000 0.307 67 C C 0.669 175.109 174.990 -0.916 0.000 1.222 67 C CA 0.289 58.923 59.018 -0.640 0.000 1.580 67 C CB 1.160 28.585 27.740 -0.524 0.000 2.119 67 C HN 1.432 nan 8.230 nan 0.000 0.479 68 G N 0.256 108.071 108.800 -1.641 0.000 2.494 68 G HA2 0.575 4.501 3.960 -0.057 0.000 0.308 68 G HA3 0.575 4.501 3.960 -0.057 0.000 0.308 68 G C -2.216 172.152 174.900 -0.885 0.000 1.263 68 G CA -0.461 44.053 45.100 -0.976 0.000 0.840 68 G HN 0.724 nan 8.290 nan 0.000 0.479 69 H N 0.530 119.580 119.070 -0.034 0.000 3.013 69 H HA 0.494 5.024 4.556 -0.044 0.000 0.326 69 H C -2.570 172.855 175.328 0.162 0.000 0.973 69 H CA -1.281 54.827 56.048 0.099 0.000 1.369 69 H CB 2.020 31.831 29.762 0.081 0.000 1.598 69 H HN 0.244 nan 8.280 nan 0.000 0.518 70 P HA -0.036 nan 4.420 nan 0.000 0.266 70 P C -0.186 177.188 177.300 0.124 0.000 1.195 70 P CA -0.128 63.084 63.100 0.187 0.000 0.768 70 P CB 0.831 32.635 31.700 0.173 0.000 0.838 71 Q N 1.350 121.175 119.800 0.042 0.000 2.185 71 Q HA 0.280 4.586 4.340 -0.057 0.000 0.225 71 Q C -0.095 176.048 176.000 0.239 0.000 0.983 71 Q CA -1.052 54.774 55.803 0.038 0.000 0.950 71 Q CB 0.203 28.853 28.738 -0.147 0.000 1.176 71 Q HN 0.287 nan 8.270 nan 0.000 0.510 72 L N 1.251 122.757 121.223 0.471 0.000 2.628 72 L HA 0.022 4.328 4.340 -0.057 0.000 0.274 72 L C 1.381 178.320 176.870 0.115 0.000 1.209 72 L CA 2.245 57.204 54.840 0.199 0.000 0.930 72 L CB -0.870 41.241 42.059 0.087 0.000 1.183 72 L HN 0.966 nan 8.230 nan 0.000 0.492 73 G N 2.590 111.436 108.800 0.076 0.000 2.184 73 G HA2 -0.299 3.627 3.960 -0.057 0.000 0.264 73 G HA3 -0.299 3.627 3.960 -0.057 0.000 0.264 73 G C 0.401 175.325 174.900 0.039 0.000 0.975 73 G CA 0.402 45.531 45.100 0.049 0.000 0.642 73 G HN 0.652 nan 8.290 nan 0.000 0.536 74 E N 1.294 121.521 120.200 0.046 0.000 2.227 74 E HA 0.535 4.851 4.350 -0.057 0.000 0.282 74 E C 1.007 177.610 176.600 0.004 0.000 1.015 74 E CA 0.052 56.462 56.400 0.017 0.000 0.823 74 E CB 0.623 30.330 29.700 0.011 0.000 1.081 74 E HN 0.485 nan 8.360 nan 0.000 0.396 75 S N 3.183 118.869 115.700 -0.023 0.000 2.572 75 S HA 0.014 4.450 4.470 -0.057 0.000 0.279 75 S C 0.853 175.388 174.600 -0.107 0.000 1.341 75 S CA 0.003 58.178 58.200 -0.040 0.000 1.043 75 S CB 0.886 64.056 63.200 -0.049 0.000 0.887 75 S HN 0.742 nan 8.310 nan 0.000 0.516 76 N N 1.620 120.257 118.700 -0.106 0.000 2.060 76 N HA -0.203 4.503 4.740 -0.057 0.000 0.195 76 N C 1.481 176.624 175.510 -0.610 0.000 1.028 76 N CA 1.958 54.859 53.050 -0.249 0.000 0.861 76 N CB -0.214 38.232 38.487 -0.067 0.000 1.029 76 N HN 0.738 nan 8.380 nan 0.000 0.428 77 E N 0.557 120.454 120.200 -0.505 0.000 2.106 77 E HA -0.111 4.205 4.350 -0.057 0.000 0.192 77 E C 1.251 177.625 176.600 -0.376 0.000 0.984 77 E CA 0.841 56.934 56.400 -0.513 0.000 0.806 77 E CB 0.011 29.546 29.700 -0.275 0.000 0.750 77 E HN 0.294 nan 8.360 nan 0.000 0.458 78 D N 0.028 120.274 120.400 -0.257 0.000 2.183 78 D HA -0.047 4.559 4.640 -0.057 0.000 0.203 78 D C 1.814 177.976 176.300 -0.230 0.000 0.969 78 D CA 1.205 55.093 54.000 -0.186 0.000 0.842 78 D CB -0.221 40.513 40.800 -0.109 0.000 0.957 78 D HN 0.185 nan 8.370 nan 0.000 0.484 79 A N 0.609 123.246 122.820 -0.305 0.000 1.877 79 A HA -0.152 4.134 4.320 -0.057 0.000 0.216 79 A C 2.526 179.749 177.584 -0.602 0.000 1.186 79 A CA 1.302 53.146 52.037 -0.323 0.000 0.620 79 A CB -0.836 18.023 19.000 -0.234 0.000 0.822 79 A HN 0.133 nan 8.150 nan 0.000 0.443 80 V N 0.110 119.376 119.914 -1.080 0.000 2.287 80 V HA -0.308 3.778 4.120 -0.057 0.000 0.248 80 V C 2.440 178.325 176.094 -0.349 0.000 1.053 80 V CA 2.277 63.979 62.300 -0.997 0.000 1.027 80 V CB -0.709 30.612 31.823 -0.837 0.000 0.646 80 V HN 0.579 nan 8.190 nan 0.000 0.447 81 I N -0.426 119.983 120.570 -0.269 0.000 2.286 81 I HA -0.256 3.880 4.170 -0.057 0.000 0.248 81 I C 2.707 178.789 176.117 -0.059 0.000 1.115 81 I CA 1.809 63.037 61.300 -0.120 0.000 1.392 81 I CB -0.389 37.550 38.000 -0.102 0.000 1.065 81 I HN 0.234 nan 8.210 nan 0.000 0.418 82 R N 0.713 121.171 120.500 -0.070 0.000 2.073 82 R HA -0.142 4.164 4.340 -0.057 0.000 0.234 82 R C 2.374 178.714 176.300 0.067 0.000 1.134 82 R CA 1.284 57.381 56.100 -0.005 0.000 0.952 82 R CB -0.029 30.255 30.300 -0.026 0.000 0.850 82 R HN 0.112 nan 8.270 nan 0.000 0.433 83 R N 0.183 120.740 120.500 0.095 0.000 2.148 83 R HA -0.024 4.282 4.340 -0.057 0.000 0.223 83 R C 2.263 178.661 176.300 0.164 0.000 1.088 83 R CA 0.871 57.089 56.100 0.196 0.000 0.985 83 R CB -1.090 29.418 30.300 0.347 0.000 0.880 83 R HN 0.368 nan 8.270 nan 0.000 0.451 84 C N 0.177 119.536 119.300 0.098 0.000 2.413 84 C HA -0.074 4.352 4.460 -0.057 0.000 0.276 84 C C 2.728 177.748 174.990 0.051 0.000 1.236 84 C CA 0.662 59.716 59.018 0.059 0.000 1.735 84 C CB -0.714 27.046 27.740 0.034 0.000 2.031 84 C HN 0.468 nan 8.230 nan 0.000 0.474 85 R N -0.953 119.583 120.500 0.060 0.000 2.073 85 R HA -0.154 4.152 4.340 -0.057 0.000 0.234 85 R C 2.217 178.560 176.300 0.071 0.000 1.134 85 R CA 1.940 58.073 56.100 0.055 0.000 0.952 85 R CB -0.546 29.789 30.300 0.058 0.000 0.850 85 R HN 0.688 nan 8.270 nan 0.000 0.433 86 Y N 1.518 121.817 120.300 -0.003 0.000 2.163 86 Y HA -0.162 4.360 4.550 -0.045 0.000 0.288 86 Y C 1.843 177.734 175.900 -0.014 0.000 1.136 86 Y CA 1.666 59.762 58.100 -0.006 0.000 1.147 86 Y CB 0.160 38.622 38.460 0.002 0.000 0.987 86 Y HN 0.058 nan 8.280 nan 0.000 0.509 87 E N -0.524 119.721 120.200 0.076 0.000 2.122 87 E HA -0.029 4.287 4.350 -0.057 0.000 0.190 87 E C 1.516 178.060 176.600 -0.093 0.000 0.977 87 E CA 1.226 57.614 56.400 -0.021 0.000 0.820 87 E CB 0.100 29.834 29.700 0.057 0.000 0.770 87 E HN 0.455 nan 8.360 nan 0.000 0.462 88 L N -0.939 120.242 121.223 -0.070 0.000 2.966 88 L HA 0.312 4.618 4.340 -0.057 0.000 0.262 88 L C 0.969 177.794 176.870 -0.075 0.000 1.165 88 L CA -0.015 54.764 54.840 -0.102 0.000 0.978 88 L CB 0.805 42.798 42.059 -0.110 0.000 1.337 88 L HN 0.156 nan 8.230 nan 0.000 0.563 89 G N 1.888 110.656 108.800 -0.054 0.000 2.341 89 G HA2 -0.261 3.665 3.960 -0.057 0.000 0.292 89 G HA3 -0.261 3.665 3.960 -0.057 0.000 0.292 89 G C -0.196 174.700 174.900 -0.006 0.000 1.021 89 G CA 0.717 45.798 45.100 -0.032 0.000 0.905 89 G HN 0.192 nan 8.290 nan 0.000 0.508 90 V N -0.394 119.523 119.914 0.006 0.000 2.604 90 V HA 0.638 4.724 4.120 -0.057 0.000 0.305 90 V C -0.179 175.936 176.094 0.035 0.000 1.043 90 V CA -1.133 61.184 62.300 0.028 0.000 0.888 90 V CB 1.840 33.688 31.823 0.042 0.000 0.995 90 V HN 0.311 nan 8.190 nan 0.000 0.429 91 E N 5.524 125.748 120.200 0.041 0.000 2.313 91 E HA 0.510 4.826 4.350 -0.057 0.000 0.272 91 E C -0.434 176.200 176.600 0.058 0.000 1.038 91 E CA -0.055 56.369 56.400 0.040 0.000 0.863 91 E CB 1.921 31.642 29.700 0.034 0.000 1.060 91 E HN 0.736 nan 8.360 nan 0.000 0.402 92 I N -2.606 117.996 120.570 0.054 0.000 3.074 92 I HA 0.483 4.619 4.170 -0.057 0.000 0.310 92 I C 0.241 176.401 176.117 0.073 0.000 1.153 92 I CA -1.120 60.227 61.300 0.078 0.000 0.993 92 I CB 2.024 40.070 38.000 0.077 0.000 1.237 92 I HN 0.325 nan 8.210 nan 0.000 0.443 93 T N 0.022 114.638 114.554 0.104 0.000 2.860 93 T HA 0.415 4.732 4.350 -0.057 0.000 0.299 93 T C -2.513 172.241 174.700 0.091 0.000 1.045 93 T CA -1.312 60.846 62.100 0.097 0.000 1.071 93 T CB 0.162 69.106 68.868 0.125 0.000 0.985 93 T HN 0.504 nan 8.240 nan 0.000 0.537 94 P HA 0.214 nan 4.420 nan 0.000 0.262 94 P C -2.337 175.024 177.300 0.102 0.000 1.199 94 P CA -0.803 62.331 63.100 0.057 0.000 0.763 94 P CB -0.664 31.066 31.700 0.049 0.000 0.790 95 P HA -0.009 nan 4.420 nan 0.000 0.264 95 P C -0.201 177.262 177.300 0.272 0.000 1.183 95 P CA 0.299 63.485 63.100 0.143 0.000 0.763 95 P CB 0.358 32.013 31.700 -0.075 0.000 0.807 96 E N 1.388 121.809 120.200 0.369 0.000 2.202 96 E HA 0.429 4.745 4.350 -0.057 0.000 0.272 96 E C -0.723 176.070 176.600 0.321 0.000 0.951 96 E CA -0.944 55.662 56.400 0.343 0.000 0.813 96 E CB 1.148 31.059 29.700 0.351 0.000 1.151 96 E HN 0.189 nan 8.360 nan 0.000 0.398 97 S N 2.690 118.490 115.700 0.166 0.000 2.523 97 S HA 0.210 4.646 4.470 -0.057 0.000 0.275 97 S C 0.599 175.159 174.600 -0.067 0.000 1.281 97 S CA -0.418 57.719 58.200 -0.104 0.000 1.050 97 S CB 0.277 63.420 63.200 -0.095 0.000 0.937 97 S HN 0.623 nan 8.310 nan 0.000 0.492 98 I N 2.770 123.257 120.570 -0.138 0.000 4.244 98 I HA 0.538 4.675 4.170 -0.057 0.000 0.318 98 I C -0.521 175.574 176.117 -0.037 0.000 1.282 98 I CA -0.091 61.160 61.300 -0.081 0.000 1.276 98 I CB 0.568 38.494 38.000 -0.123 0.000 1.183 98 I HN 0.581 nan 8.210 nan 0.000 0.431 99 Y N 3.518 123.703 120.300 -0.192 0.000 2.489 99 Y HA 0.501 5.018 4.550 -0.054 0.000 0.339 99 Y C -2.632 173.220 175.900 -0.080 0.000 1.135 99 Y CA -3.170 54.861 58.100 -0.115 0.000 1.321 99 Y CB 0.814 39.198 38.460 -0.126 0.000 1.098 99 Y HN -0.027 nan 8.280 nan 0.000 0.590 100 P HA -0.029 nan 4.420 nan 0.000 0.225 100 P C 0.464 177.812 177.300 0.080 0.000 1.156 100 P CA 1.291 64.408 63.100 0.029 0.000 0.787 100 P CB 0.491 32.208 31.700 0.028 0.000 0.802 101 D N -1.725 118.774 120.400 0.164 0.000 2.402 101 D HA 0.005 4.611 4.640 -0.057 0.000 0.216 101 D C 0.212 176.536 176.300 0.040 0.000 1.128 101 D CA -0.874 53.193 54.000 0.113 0.000 0.833 101 D CB -0.862 40.026 40.800 0.148 0.000 0.971 101 D HN 0.008 nan 8.370 nan 0.000 0.503 102 F N 2.449 122.184 119.950 -0.358 0.000 2.572 102 F HA 0.282 4.775 4.527 -0.057 0.000 0.370 102 F C 0.302 175.981 175.800 -0.202 0.000 1.103 102 F CA -0.060 57.557 58.000 -0.638 0.000 1.286 102 F CB 0.451 38.822 39.000 -1.048 0.000 1.105 102 F HN -0.207 nan 8.300 nan 0.000 0.583 103 R N 6.874 126.841 120.500 -0.889 0.000 2.548 103 R HA 0.446 4.752 4.340 -0.057 0.000 0.280 103 R C -1.648 174.289 176.300 -0.605 0.000 1.061 103 R CA -0.656 55.090 56.100 -0.591 0.000 0.915 103 R CB 2.121 32.263 30.300 -0.264 0.000 1.210 103 R HN 0.764 nan 8.270 nan 0.000 0.442 104 F N -0.470 119.099 119.950 -0.634 0.000 2.741 104 F HA 0.647 5.141 4.527 -0.055 0.000 0.313 104 F C -1.606 174.095 175.800 -0.165 0.000 1.153 104 F CA -1.183 56.595 58.000 -0.371 0.000 0.931 104 F CB 1.806 40.602 39.000 -0.338 0.000 1.335 104 F HN 0.341 nan 8.300 nan 0.000 0.460 105 R N 2.133 122.553 120.500 -0.135 0.000 2.533 105 R HA 0.853 5.159 4.340 -0.057 0.000 0.288 105 R C -1.952 174.460 176.300 0.188 0.000 1.039 105 R CA -0.569 55.426 56.100 -0.175 0.000 0.909 105 R CB 1.885 32.128 30.300 -0.095 0.000 1.195 105 R HN 1.316 nan 8.270 nan 0.000 0.438 106 A N 2.024 125.041 122.820 0.328 0.000 2.593 106 A HA 0.724 5.010 4.320 -0.057 0.000 0.290 106 A C -1.306 176.645 177.584 0.612 0.000 1.126 106 A CA -0.670 51.693 52.037 0.542 0.000 0.695 106 A CB 2.276 21.719 19.000 0.738 0.000 1.290 106 A HN 0.553 nan 8.150 nan 0.000 0.414 107 T N 1.895 116.755 114.554 0.510 0.000 2.841 107 T HA 0.513 4.829 4.350 -0.057 0.000 0.285 107 T C -0.732 173.984 174.700 0.027 0.000 0.991 107 T CA -0.472 61.756 62.100 0.213 0.000 0.966 107 T CB 1.175 70.113 68.868 0.116 0.000 0.962 107 T HN 0.832 nan 8.240 nan 0.000 0.438 108 D N 2.846 122.873 120.400 -0.622 0.000 2.411 108 D HA 0.221 4.827 4.640 -0.057 0.000 0.251 108 D C -1.741 174.329 176.300 -0.383 0.000 1.201 108 D CA -2.107 51.308 54.000 -0.974 0.000 0.996 108 D CB 0.359 39.995 40.800 -1.940 0.000 1.101 108 D HN 0.104 nan 8.370 nan 0.000 0.504 109 P HA -0.089 nan 4.420 nan 0.000 0.221 109 P C 0.942 178.170 177.300 -0.121 0.000 1.145 109 P CA 1.667 64.691 63.100 -0.126 0.000 0.795 109 P CB 0.044 31.694 31.700 -0.083 0.000 0.775 110 S N -2.497 113.105 115.700 -0.163 0.000 2.557 110 S HA 0.373 4.809 4.470 -0.057 0.000 0.223 110 S C 1.445 175.989 174.600 -0.094 0.000 0.969 110 S CA 0.315 58.452 58.200 -0.105 0.000 0.927 110 S CB -0.694 62.452 63.200 -0.091 0.000 0.806 110 S HN 0.248 nan 8.310 nan 0.000 0.489 111 G N 1.134 109.862 108.800 -0.119 0.000 2.141 111 G HA2 -0.169 3.757 3.960 -0.057 0.000 0.231 111 G HA3 -0.169 3.757 3.960 -0.057 0.000 0.231 111 G C -0.138 174.710 174.900 -0.086 0.000 0.984 111 G CA -0.050 45.000 45.100 -0.082 0.000 0.660 111 G HN 0.461 nan 8.290 nan 0.000 0.525 112 I N 1.266 121.746 120.570 -0.150 0.000 2.496 112 I HA 0.396 4.532 4.170 -0.057 0.000 0.285 112 I C 0.949 177.021 176.117 -0.074 0.000 1.080 112 I CA -0.963 60.284 61.300 -0.089 0.000 1.404 112 I CB 1.203 39.158 38.000 -0.074 0.000 1.403 112 I HN -0.089 nan 8.210 nan 0.000 0.539 113 V N 6.441 126.405 119.914 0.083 0.000 2.532 113 V HA 0.348 4.434 4.120 -0.057 0.000 0.295 113 V C 0.301 176.607 176.094 0.354 0.000 1.041 113 V CA -0.784 61.634 62.300 0.197 0.000 0.926 113 V CB 1.912 33.808 31.823 0.122 0.000 0.992 113 V HN 0.607 nan 8.190 nan 0.000 0.457 114 E N 3.184 123.686 120.200 0.503 0.000 2.191 114 E HA 0.417 4.733 4.350 -0.057 0.000 0.274 114 E C -0.980 175.518 176.600 -0.171 0.000 0.948 114 E CA -0.497 56.070 56.400 0.278 0.000 0.802 114 E CB 1.986 31.852 29.700 0.277 0.000 1.137 114 E HN 0.581 nan 8.360 nan 0.000 0.397 115 N N 2.647 121.158 118.700 -0.314 0.000 2.607 115 N HA 0.161 4.867 4.740 -0.057 0.000 0.271 115 N C -1.593 173.554 175.510 -0.606 0.000 1.142 115 N CA -0.063 52.728 53.050 -0.431 0.000 0.810 115 N CB 0.727 39.108 38.487 -0.176 0.000 1.306 115 N HN 0.366 nan 8.380 nan 0.000 0.536 116 E N 0.705 120.444 120.200 -0.769 0.000 2.356 116 E HA 0.373 4.689 4.350 -0.057 0.000 0.275 116 E C -0.931 175.425 176.600 -0.407 0.000 0.904 116 E CA -0.967 55.056 56.400 -0.627 0.000 0.757 116 E CB 2.658 32.014 29.700 -0.574 0.000 1.232 116 E HN 0.066 nan 8.360 nan 0.000 0.442 117 V N 1.750 121.509 119.914 -0.259 0.000 2.385 117 V HA 0.150 4.237 4.120 -0.057 0.000 0.269 117 V C -0.435 175.617 176.094 -0.070 0.000 1.043 117 V CA -0.310 61.902 62.300 -0.147 0.000 0.906 117 V CB 0.905 32.682 31.823 -0.076 0.000 0.995 117 V HN 0.793 nan 8.190 nan 0.000 0.467 118 C N 9.061 128.345 119.300 -0.026 0.000 3.328 118 C HA 0.461 4.887 4.460 -0.057 0.000 0.230 118 C C -2.496 172.619 174.990 0.209 0.000 1.232 118 C CA -1.887 57.202 59.018 0.118 0.000 1.431 118 C CB 0.480 28.349 27.740 0.215 0.000 1.818 118 C HN 0.714 nan 8.230 nan 0.000 0.484 119 P HA 0.179 nan 4.420 nan 0.000 0.268 119 P C -0.480 176.873 177.300 0.088 0.000 1.205 119 P CA 0.508 63.660 63.100 0.087 0.000 0.771 119 P CB 0.869 32.631 31.700 0.103 0.000 0.858 120 V N 3.868 123.702 119.914 -0.134 0.000 2.483 120 V HA 0.445 4.532 4.120 -0.057 0.000 0.295 120 V C 0.138 176.031 176.094 -0.334 0.000 1.035 120 V CA -0.186 62.105 62.300 -0.014 0.000 0.896 120 V CB 0.501 32.362 31.823 0.063 0.000 0.986 120 V HN 0.375 nan 8.190 nan 0.000 0.447 121 F N 1.443 121.523 119.950 0.216 0.000 2.631 121 F HA 0.895 5.388 4.527 -0.057 0.000 0.328 121 F C 0.373 176.249 175.800 0.127 0.000 1.067 121 F CA -0.683 57.405 58.000 0.146 0.000 0.969 121 F CB 1.983 41.048 39.000 0.109 0.000 1.332 121 F HN 0.609 nan 8.300 nan 0.000 0.490 122 A N 0.527 123.477 122.820 0.217 0.000 2.469 122 A HA 1.014 5.300 4.320 -0.057 0.000 0.299 122 A C -1.403 176.211 177.584 0.050 0.000 1.098 122 A CA -0.260 51.737 52.037 -0.067 0.000 0.737 122 A CB 1.619 20.158 19.000 -0.769 0.000 1.312 122 A HN 1.399 nan 8.150 nan 0.000 0.414 123 A N 0.515 123.383 122.820 0.080 0.000 2.566 123 A HA 0.776 5.062 4.320 -0.057 0.000 0.290 123 A C -0.964 176.870 177.584 0.417 0.000 1.071 123 A CA -0.681 51.554 52.037 0.329 0.000 0.658 123 A CB 0.927 20.060 19.000 0.221 0.000 1.285 123 A HN 0.809 nan 8.150 nan 0.000 0.427 124 R N 0.382 121.125 120.500 0.405 0.000 2.532 124 R HA 0.605 4.911 4.340 -0.057 0.000 0.295 124 R C 0.022 176.469 176.300 0.244 0.000 0.968 124 R CA 0.016 56.333 56.100 0.361 0.000 0.916 124 R CB 1.668 32.149 30.300 0.301 0.000 1.124 124 R HN 0.916 nan 8.270 nan 0.000 0.463 125 T N -1.380 113.322 114.554 0.247 0.000 2.913 125 T HA 0.101 4.417 4.350 -0.057 0.000 0.297 125 T C 1.054 175.830 174.700 0.126 0.000 1.029 125 T CA -0.357 61.855 62.100 0.186 0.000 1.104 125 T CB 1.373 70.386 68.868 0.241 0.000 0.964 125 T HN 0.743 nan 8.240 nan 0.000 0.532 126 T N -2.225 112.384 114.554 0.091 0.000 3.111 126 T HA 0.414 4.730 4.350 -0.057 0.000 0.284 126 T C 0.374 175.100 174.700 0.044 0.000 0.983 126 T CA 0.042 62.178 62.100 0.060 0.000 0.900 126 T CB -0.327 68.573 68.868 0.053 0.000 1.132 126 T HN 1.037 nan 8.240 nan 0.000 0.531 127 S N 0.191 115.922 115.700 0.051 0.000 2.625 127 S HA 0.841 5.277 4.470 -0.057 0.000 0.271 127 S C -0.279 174.352 174.600 0.050 0.000 1.161 127 S CA -0.679 57.545 58.200 0.039 0.000 0.820 127 S CB 1.176 64.396 63.200 0.034 0.000 1.137 127 S HN 0.671 nan 8.310 nan 0.000 0.470 128 A N 0.924 123.767 122.820 0.040 0.000 2.386 128 A HA 0.610 4.896 4.320 -0.057 0.000 0.246 128 A C 0.161 177.786 177.584 0.067 0.000 1.089 128 A CA -0.610 51.461 52.037 0.056 0.000 0.790 128 A CB -0.351 18.674 19.000 0.042 0.000 1.042 128 A HN 0.831 nan 8.150 nan 0.000 0.497 129 L N 0.461 121.737 121.223 0.090 0.000 2.397 129 L HA 0.328 4.634 4.340 -0.057 0.000 0.271 129 L C 0.644 177.513 176.870 -0.001 0.000 1.148 129 L CA 0.107 54.958 54.840 0.018 0.000 0.825 129 L CB 0.560 42.570 42.059 -0.083 0.000 1.117 129 L HN 0.815 nan 8.230 nan 0.000 0.456 130 Q N 3.470 123.252 119.800 -0.031 0.000 2.490 130 Q HA 0.330 4.636 4.340 -0.057 0.000 0.255 130 Q C -0.921 175.042 176.000 -0.062 0.000 0.997 130 Q CA -0.672 55.114 55.803 -0.028 0.000 0.709 130 Q CB 1.097 29.823 28.738 -0.020 0.000 1.255 130 Q HN 0.447 nan 8.270 nan 0.000 0.486 131 I N 2.729 123.265 120.570 -0.057 0.000 2.648 131 I HA 0.028 4.164 4.170 -0.057 0.000 0.284 131 I C 0.471 176.539 176.117 -0.082 0.000 1.153 131 I CA 0.128 61.382 61.300 -0.077 0.000 1.426 131 I CB 0.344 38.335 38.000 -0.015 0.000 1.381 131 I HN 0.588 nan 8.210 nan 0.000 0.571 132 N N 5.436 124.065 118.700 -0.118 0.000 2.527 132 N HA 0.051 4.757 4.740 -0.057 0.000 0.236 132 N C 0.514 175.963 175.510 -0.103 0.000 0.999 132 N CA -0.488 52.471 53.050 -0.151 0.000 0.935 132 N CB 0.628 38.950 38.487 -0.275 0.000 1.132 132 N HN 0.439 nan 8.380 nan 0.000 0.511 133 D N 1.780 122.137 120.400 -0.072 0.000 2.378 133 D HA -0.101 4.505 4.640 -0.057 0.000 0.227 133 D C 0.136 176.406 176.300 -0.051 0.000 1.012 133 D CA 0.633 54.604 54.000 -0.048 0.000 0.905 133 D CB 0.179 40.961 40.800 -0.030 0.000 0.895 133 D HN 0.420 nan 8.370 nan 0.000 0.532 134 D N 0.202 120.564 120.400 -0.063 0.000 2.323 134 D HA -0.052 4.554 4.640 -0.057 0.000 0.209 134 D C 1.441 177.722 176.300 -0.030 0.000 0.973 134 D CA 0.554 54.527 54.000 -0.045 0.000 0.874 134 D CB 0.421 41.198 40.800 -0.039 0.000 0.930 134 D HN 0.308 nan 8.370 nan 0.000 0.521 135 E N -0.016 120.160 120.200 -0.040 0.000 2.256 135 E HA 0.107 4.423 4.350 -0.057 0.000 0.198 135 E C 0.375 176.949 176.600 -0.043 0.000 0.908 135 E CA 0.286 56.676 56.400 -0.018 0.000 0.915 135 E CB 1.294 30.998 29.700 0.007 0.000 0.890 135 E HN -0.018 nan 8.360 nan 0.000 0.484 136 V N 3.280 123.159 119.914 -0.059 0.000 2.487 136 V HA 0.185 4.271 4.120 -0.057 0.000 0.298 136 V C 0.891 176.947 176.094 -0.063 0.000 1.028 136 V CA -0.207 62.050 62.300 -0.072 0.000 0.860 136 V CB 1.584 33.367 31.823 -0.067 0.000 0.991 136 V HN 0.202 nan 8.190 nan 0.000 0.427 137 M N 0.848 120.384 119.600 -0.106 0.000 2.492 137 M HA 0.517 4.963 4.480 -0.057 0.000 0.255 137 M C -0.006 176.237 176.300 -0.095 0.000 1.139 137 M CA 0.785 56.026 55.300 -0.098 0.000 1.096 137 M CB 0.633 33.156 32.600 -0.129 0.000 1.360 137 M HN 0.548 nan 8.290 nan 0.000 0.480 138 D N 0.003 120.327 120.400 -0.128 0.000 2.683 138 D HA 0.391 4.997 4.640 -0.057 0.000 0.246 138 D C -1.964 174.340 176.300 0.008 0.000 1.238 138 D CA -0.328 53.616 54.000 -0.093 0.000 0.759 138 D CB 1.610 42.316 40.800 -0.157 0.000 1.349 138 D HN 0.289 nan 8.370 nan 0.000 0.426 139 Y N -0.390 119.947 120.300 0.061 0.000 2.656 139 Y HA 0.722 5.238 4.550 -0.056 0.000 0.334 139 Y C -1.657 174.343 175.900 0.167 0.000 1.179 139 Y CA -0.965 57.197 58.100 0.103 0.000 1.050 139 Y CB 1.267 39.658 38.460 -0.115 0.000 1.308 139 Y HN 0.232 nan 8.280 nan 0.000 0.456 140 Q N 1.168 121.084 119.800 0.193 0.000 2.289 140 Q HA 0.437 4.743 4.340 -0.057 0.000 0.270 140 Q C -2.479 173.522 176.000 0.001 0.000 1.038 140 Q CA -0.616 55.209 55.803 0.035 0.000 0.812 140 Q CB 1.455 30.160 28.738 -0.055 0.000 1.300 140 Q HN 0.738 nan 8.270 nan 0.000 0.427 141 W N 4.364 125.746 121.300 0.137 0.000 2.335 141 W HA 0.570 5.197 4.660 -0.056 0.000 0.306 141 W C -0.381 176.164 176.519 0.043 0.000 1.216 141 W CA -0.192 57.213 57.345 0.099 0.000 1.237 141 W CB 0.798 30.328 29.460 0.117 0.000 1.243 141 W HN 0.682 nan 8.180 nan 0.000 0.493 142 C N 0.689 120.134 119.300 0.241 0.000 3.318 142 C HA 0.467 4.893 4.460 -0.057 0.000 0.329 142 C C -0.605 174.470 174.990 0.142 0.000 1.449 142 C CA -1.144 57.954 59.018 0.133 0.000 1.397 142 C CB 1.305 29.066 27.740 0.034 0.000 1.810 142 C HN 0.395 nan 8.230 nan 0.000 0.449 143 D N 0.965 121.419 120.400 0.090 0.000 2.308 143 D HA 0.316 4.922 4.640 -0.057 0.000 0.251 143 D C 0.808 177.144 176.300 0.061 0.000 1.127 143 D CA -0.374 53.678 54.000 0.086 0.000 0.876 143 D CB 1.085 41.914 40.800 0.049 0.000 1.176 143 D HN 0.526 nan 8.370 nan 0.000 0.446 144 L N 3.589 124.883 121.223 0.118 0.000 2.081 144 L HA -0.203 4.103 4.340 -0.057 0.000 0.212 144 L C 1.930 178.770 176.870 -0.050 0.000 1.080 144 L CA 2.011 56.911 54.840 0.100 0.000 0.754 144 L CB -0.552 41.638 42.059 0.219 0.000 0.893 144 L HN 0.493 nan 8.230 nan 0.000 0.433 145 A N -0.912 121.844 122.820 -0.106 0.000 1.933 145 A HA -0.215 4.071 4.320 -0.057 0.000 0.218 145 A C 1.986 179.259 177.584 -0.518 0.000 1.175 145 A CA 1.888 53.738 52.037 -0.312 0.000 0.628 145 A CB -0.742 18.126 19.000 -0.220 0.000 0.814 145 A HN 0.564 nan 8.150 nan 0.000 0.444 146 D N -0.212 120.052 120.400 -0.226 0.000 2.117 146 D HA -0.085 4.521 4.640 -0.057 0.000 0.198 146 D C 2.113 178.331 176.300 -0.136 0.000 0.982 146 D CA 1.443 55.371 54.000 -0.121 0.000 0.828 146 D CB -0.471 40.317 40.800 -0.021 0.000 0.967 146 D HN 0.236 nan 8.370 nan 0.000 0.464 147 V N 1.465 121.292 119.914 -0.145 0.000 2.343 147 V HA -0.217 3.869 4.120 -0.057 0.000 0.247 147 V C 2.672 178.614 176.094 -0.254 0.000 1.051 147 V CA 1.147 63.325 62.300 -0.203 0.000 1.036 147 V CB -0.520 31.209 31.823 -0.155 0.000 0.654 147 V HN 0.186 nan 8.190 nan 0.000 0.451 148 L N -0.812 120.282 121.223 -0.215 0.000 2.083 148 L HA -0.189 4.117 4.340 -0.057 0.000 0.209 148 L C 2.498 179.303 176.870 -0.109 0.000 1.083 148 L CA 1.815 56.543 54.840 -0.187 0.000 0.752 148 L CB -0.833 41.115 42.059 -0.184 0.000 0.899 148 L HN 0.446 nan 8.230 nan 0.000 0.433 149 H N -0.793 118.226 119.070 -0.084 0.000 2.353 149 H HA -0.119 4.403 4.556 -0.056 0.000 0.300 149 H C 2.321 177.605 175.328 -0.073 0.000 1.090 149 H CA 0.646 56.656 56.048 -0.064 0.000 1.327 149 H CB -0.151 29.586 29.762 -0.042 0.000 1.383 149 H HN 0.389 nan 8.280 nan 0.000 0.508 150 G N 1.013 109.828 108.800 0.026 0.000 2.459 150 G HA2 -0.248 3.678 3.960 -0.057 0.000 0.217 150 G HA3 -0.248 3.678 3.960 -0.057 0.000 0.217 150 G C 1.662 176.562 174.900 -0.001 0.000 1.183 150 G CA 1.105 46.221 45.100 0.028 0.000 0.776 150 G HN 0.289 nan 8.290 nan 0.000 0.552 151 I N 1.034 121.442 120.570 -0.269 0.000 2.208 151 I HA -0.159 3.977 4.170 -0.057 0.000 0.245 151 I C 2.216 178.289 176.117 -0.073 0.000 1.097 151 I CA 1.299 62.452 61.300 -0.244 0.000 1.363 151 I CB -0.182 37.603 38.000 -0.358 0.000 1.051 151 I HN 0.060 nan 8.210 nan 0.000 0.413 152 D N 0.735 121.109 120.400 -0.044 0.000 2.178 152 D HA -0.093 4.513 4.640 -0.057 0.000 0.202 152 D C 2.164 178.469 176.300 0.008 0.000 0.974 152 D CA 1.440 55.439 54.000 -0.001 0.000 0.841 152 D CB -0.058 40.758 40.800 0.028 0.000 0.953 152 D HN 0.371 nan 8.370 nan 0.000 0.478 153 A N -0.059 122.761 122.820 0.000 0.000 1.911 153 A HA 0.049 4.335 4.320 -0.057 0.000 0.212 153 A C 1.303 178.866 177.584 -0.036 0.000 1.189 153 A CA 1.311 53.349 52.037 0.001 0.000 0.639 153 A CB -0.034 18.966 19.000 0.001 0.000 0.839 153 A HN 0.253 nan 8.150 nan 0.000 0.449 154 T N -3.186 111.259 114.554 -0.181 0.000 3.410 154 T HA 0.429 4.745 4.350 -0.057 0.000 0.328 154 T C -2.192 172.086 174.700 -0.704 0.000 1.567 154 T CA -1.330 60.377 62.100 -0.655 0.000 1.626 154 T CB 1.373 69.595 68.868 -1.077 0.000 0.939 154 T HN 0.101 nan 8.240 nan 0.000 0.656 155 P HA -0.097 nan 4.420 nan 0.000 0.218 155 P C 1.799 179.070 177.300 -0.048 0.000 1.148 155 P CA 0.988 64.067 63.100 -0.036 0.000 0.822 155 P CB -0.245 31.488 31.700 0.056 0.000 0.784 156 W N 0.040 121.385 121.300 0.076 0.000 2.538 156 W HA 0.158 4.784 4.660 -0.057 0.000 0.254 156 W C 1.251 177.736 176.519 -0.056 0.000 1.249 156 W CA 0.563 57.925 57.345 0.028 0.000 1.253 156 W CB -1.741 27.733 29.460 0.024 0.000 1.130 156 W HN -0.058 nan 8.180 nan 0.000 0.618 157 A N -0.135 122.346 122.820 -0.564 0.000 2.251 157 A HA 0.289 4.575 4.320 -0.057 0.000 0.209 157 A C -0.037 177.017 177.584 -0.883 0.000 1.187 157 A CA 0.211 51.838 52.037 -0.683 0.000 0.823 157 A CB -0.626 17.704 19.000 -1.117 0.000 0.846 157 A HN 0.138 nan 8.150 nan 0.000 0.486 158 F N -0.815 119.059 119.950 -0.126 0.000 2.618 158 F HA 0.463 4.955 4.527 -0.058 0.000 0.332 158 F C 0.978 176.613 175.800 -0.274 0.000 1.061 158 F CA -0.793 57.109 58.000 -0.163 0.000 0.974 158 F CB 1.127 39.993 39.000 -0.223 0.000 1.310 158 F HN 0.005 nan 8.300 nan 0.000 0.491 159 S N 1.780 117.278 115.700 -0.337 0.000 2.568 159 S HA 0.115 4.552 4.470 -0.057 0.000 0.282 159 S C -1.841 172.254 174.600 -0.842 0.000 1.338 159 S CA -0.804 56.828 58.200 -0.948 0.000 1.045 159 S CB 0.750 62.750 63.200 -1.999 0.000 0.873 159 S HN 0.497 nan 8.310 nan 0.000 0.516 160 P HA -0.049 nan 4.420 nan 0.000 0.219 160 P C 1.273 178.386 177.300 -0.310 0.000 1.150 160 P CA 1.189 64.117 63.100 -0.287 0.000 0.814 160 P CB -0.230 31.460 31.700 -0.016 0.000 0.787 161 W N -0.331 120.698 121.300 -0.452 0.000 2.418 161 W HA 0.116 4.747 4.660 -0.049 0.000 0.292 161 W C 2.365 178.681 176.519 -0.339 0.000 1.213 161 W CA 0.434 57.461 57.345 -0.529 0.000 1.283 161 W CB -1.650 27.242 29.460 -0.947 0.000 1.119 161 W HN -0.215 nan 8.180 nan 0.000 0.542 162 M N 1.169 120.363 119.600 -0.677 0.000 2.108 162 M HA -0.213 4.233 4.480 -0.057 0.000 0.261 162 M C 1.740 177.969 176.300 -0.120 0.000 1.066 162 M CA 2.319 57.423 55.300 -0.326 0.000 1.107 162 M CB -0.456 31.838 32.600 -0.511 0.000 1.356 162 M HN 0.029 nan 8.290 nan 0.000 0.406 163 V N 1.111 120.913 119.914 -0.186 0.000 2.261 163 V HA -0.325 3.761 4.120 -0.057 0.000 0.246 163 V C 2.410 178.485 176.094 -0.030 0.000 1.047 163 V CA 2.341 64.591 62.300 -0.083 0.000 1.015 163 V CB -0.665 31.129 31.823 -0.048 0.000 0.642 163 V HN 0.576 nan 8.190 nan 0.000 0.446 164 M N -0.846 118.748 119.600 -0.011 0.000 2.149 164 M HA -0.265 4.181 4.480 -0.057 0.000 0.261 164 M C 2.298 178.601 176.300 0.005 0.000 1.064 164 M CA 1.906 57.248 55.300 0.070 0.000 1.102 164 M CB -0.492 32.255 32.600 0.246 0.000 1.369 164 M HN 0.360 nan 8.290 nan 0.000 0.408 165 Q N 0.026 119.731 119.800 -0.158 0.000 2.016 165 Q HA -0.097 4.209 4.340 -0.057 0.000 0.200 165 Q C 2.309 178.262 176.000 -0.078 0.000 0.978 165 Q CA 1.651 57.370 55.803 -0.139 0.000 0.833 165 Q CB -0.298 28.378 28.738 -0.103 0.000 0.895 165 Q HN 0.606 nan 8.270 nan 0.000 0.427 166 A N 0.717 123.517 122.820 -0.033 0.000 2.019 166 A HA -0.155 4.131 4.320 -0.057 0.000 0.219 166 A C 2.142 179.650 177.584 -0.127 0.000 1.164 166 A CA 1.786 53.745 52.037 -0.131 0.000 0.644 166 A CB -0.660 18.330 19.000 -0.017 0.000 0.805 166 A HN 0.525 nan 8.150 nan 0.000 0.449 167 T N -2.554 111.958 114.554 -0.070 0.000 3.081 167 T HA 0.042 4.358 4.350 -0.057 0.000 0.250 167 T C 0.657 175.312 174.700 -0.074 0.000 1.100 167 T CA 0.112 62.179 62.100 -0.056 0.000 1.038 167 T CB -0.509 68.352 68.868 -0.011 0.000 0.962 167 T HN 0.382 nan 8.240 nan 0.000 0.516 168 N N 1.947 120.579 118.700 -0.114 0.000 2.452 168 N HA 0.056 4.762 4.740 -0.057 0.000 0.266 168 N C 1.302 176.660 175.510 -0.253 0.000 1.175 168 N CA -0.191 52.729 53.050 -0.216 0.000 0.945 168 N CB 0.681 38.863 38.487 -0.509 0.000 1.063 168 N HN 0.212 nan 8.380 nan 0.000 0.472 169 R N 3.242 123.631 120.500 -0.185 0.000 2.196 169 R HA -0.274 4.032 4.340 -0.057 0.000 0.244 169 R C 0.997 177.186 176.300 -0.186 0.000 1.121 169 R CA 2.585 58.593 56.100 -0.152 0.000 0.930 169 R CB -0.176 30.056 30.300 -0.115 0.000 0.890 169 R HN 0.684 nan 8.270 nan 0.000 0.435 170 E N -0.326 119.737 120.200 -0.228 0.000 2.077 170 E HA -0.121 4.195 4.350 -0.057 0.000 0.193 170 E C 1.847 178.296 176.600 -0.253 0.000 0.989 170 E CA 1.415 57.683 56.400 -0.219 0.000 0.800 170 E CB -0.270 29.295 29.700 -0.225 0.000 0.746 170 E HN 0.475 nan 8.360 nan 0.000 0.452 171 A N 1.105 123.704 122.820 -0.369 0.000 1.929 171 A HA -0.126 4.160 4.320 -0.057 0.000 0.216 171 A C 2.168 179.560 177.584 -0.320 0.000 1.176 171 A CA 1.511 53.338 52.037 -0.349 0.000 0.628 171 A CB -0.410 18.346 19.000 -0.407 0.000 0.816 171 A HN 0.147 nan 8.150 nan 0.000 0.444 172 R N -0.469 119.859 120.500 -0.287 0.000 2.148 172 R HA -0.083 4.223 4.340 -0.057 0.000 0.223 172 R C 2.141 178.325 176.300 -0.193 0.000 1.088 172 R CA 1.396 57.341 56.100 -0.258 0.000 0.985 172 R CB -0.151 30.028 30.300 -0.201 0.000 0.880 172 R HN 0.310 nan 8.270 nan 0.000 0.451 173 K N 1.094 121.395 120.400 -0.166 0.000 2.025 173 K HA -0.122 4.164 4.320 -0.057 0.000 0.207 173 K C 1.946 178.480 176.600 -0.111 0.000 1.049 173 K CA 1.423 57.636 56.287 -0.123 0.000 0.933 173 K CB -0.041 32.394 32.500 -0.108 0.000 0.714 173 K HN 0.216 nan 8.250 nan 0.000 0.438 174 R N 0.212 120.639 120.500 -0.121 0.000 2.115 174 R HA 0.038 4.344 4.340 -0.057 0.000 0.226 174 R C 2.491 178.768 176.300 -0.038 0.000 1.100 174 R CA 0.749 56.809 56.100 -0.068 0.000 0.980 174 R CB -0.161 30.102 30.300 -0.061 0.000 0.875 174 R HN 0.150 nan 8.270 nan 0.000 0.445 175 L N 0.040 121.172 121.223 -0.150 0.000 2.083 175 L HA -0.135 4.171 4.340 -0.057 0.000 0.209 175 L C 1.912 178.722 176.870 -0.100 0.000 1.083 175 L CA 1.050 55.793 54.840 -0.163 0.000 0.752 175 L CB -0.244 41.607 42.059 -0.346 0.000 0.899 175 L HN 0.100 nan 8.230 nan 0.000 0.433 176 S N -0.371 115.270 115.700 -0.098 0.000 2.595 176 S HA -0.029 4.408 4.470 -0.057 0.000 0.235 176 S C 1.777 176.327 174.600 -0.084 0.000 0.974 176 S CA 0.771 58.923 58.200 -0.079 0.000 0.942 176 S CB -0.063 63.089 63.200 -0.080 0.000 0.766 176 S HN 0.479 nan 8.310 nan 0.000 0.536 177 A N -0.037 122.733 122.820 -0.083 0.000 2.014 177 A HA 0.313 4.599 4.320 -0.057 0.000 0.210 177 A C 1.309 178.761 177.584 -0.220 0.000 1.188 177 A CA 0.162 52.121 52.037 -0.131 0.000 0.731 177 A CB -0.432 18.485 19.000 -0.138 0.000 0.858 177 A HN 0.461 nan 8.150 nan 0.000 0.464 178 F N 1.831 121.494 119.950 -0.479 0.000 2.722 178 F HA -0.002 4.491 4.527 -0.056 0.000 0.298 178 F C 1.789 177.288 175.800 -0.503 0.000 1.175 178 F CA 1.077 58.689 58.000 -0.647 0.000 1.462 178 F CB -0.411 37.730 39.000 -1.431 0.000 1.111 178 F HN 0.266 nan 8.300 nan 0.000 0.592 179 T N 0.000 114.447 114.554 -0.178 0.000 3.816 179 T HA 0.000 4.316 4.350 -0.057 0.000 0.228 179 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 179 T CB 0.000 68.888 68.868 0.034 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658