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 2zu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPAFEFAVAM MKRNSSTVKT EYGEFTMLGI YDRWAVLPRH AKPGPTILMN DATA SEQUENCE DQEVGVLDAK ELVDKDGTNL ELTLLKLNRN EKFRDIRGFL AKEEVEVNEA DATA SEQUENCE VLAINTSKFP NMYIPVGQVT EYGFLNLGGT PTKRMLMYNF PTRAGQCGGV DATA SEQUENCE LMSTGKVLGI HVGGNGHQGF SAALLKHYFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 1 G C 0.000 174.969 174.900 0.115 0.000 0.946 1 G CA 0.000 45.135 45.100 0.058 0.000 0.502 2 P HA 0.072 nan 4.420 nan 0.000 0.216 2 P C 2.239 179.600 177.300 0.102 0.000 1.153 2 P CA 2.281 65.424 63.100 0.073 0.000 0.848 2 P CB -0.012 31.708 31.700 0.034 0.000 0.787 3 A N -0.966 121.910 122.820 0.095 0.000 1.883 3 A HA -0.219 4.087 4.320 -0.024 0.000 0.217 3 A C 2.165 179.855 177.584 0.177 0.000 1.186 3 A CA 1.511 53.618 52.037 0.117 0.000 0.624 3 A CB -1.845 17.204 19.000 0.081 0.000 0.822 3 A HN 0.184 nan 8.150 nan 0.000 0.444 4 F N 0.834 120.774 119.950 -0.018 0.000 2.095 4 F HA -0.191 4.322 4.527 -0.023 0.000 0.298 4 F C 2.334 178.047 175.800 -0.144 0.000 1.104 4 F CA 2.225 60.160 58.000 -0.109 0.000 1.232 4 F CB -0.117 38.800 39.000 -0.138 0.000 0.987 4 F HN 0.342 nan 8.300 nan 0.000 0.475 5 E N -0.386 119.804 120.200 -0.017 0.000 2.077 5 E HA -0.244 4.092 4.350 -0.024 0.000 0.193 5 E C 2.070 178.590 176.600 -0.134 0.000 0.989 5 E CA 1.452 57.772 56.400 -0.133 0.000 0.800 5 E CB -0.525 29.182 29.700 0.011 0.000 0.746 5 E HN 0.534 nan 8.360 nan 0.000 0.452 6 F N 1.771 121.631 119.950 -0.151 0.000 2.102 6 F HA -0.164 4.348 4.527 -0.025 0.000 0.298 6 F C 2.289 177.970 175.800 -0.200 0.000 1.105 6 F CA 1.453 59.360 58.000 -0.155 0.000 1.239 6 F CB -0.382 38.551 39.000 -0.111 0.000 0.991 6 F HN -0.070 nan 8.300 nan 0.000 0.474 7 A N -0.032 122.700 122.820 -0.146 0.000 1.908 7 A HA -0.164 4.142 4.320 -0.024 0.000 0.218 7 A C 2.324 179.756 177.584 -0.253 0.000 1.181 7 A CA 2.181 54.109 52.037 -0.181 0.000 0.627 7 A CB -1.446 17.574 19.000 0.033 0.000 0.818 7 A HN 0.303 nan 8.150 nan 0.000 0.445 8 V N -0.308 119.316 119.914 -0.483 0.000 2.295 8 V HA -0.234 3.872 4.120 -0.024 0.000 0.246 8 V C 3.067 178.983 176.094 -0.297 0.000 1.049 8 V CA 1.983 63.997 62.300 -0.476 0.000 1.024 8 V CB -1.227 30.135 31.823 -0.768 0.000 0.648 8 V HN 0.632 nan 8.190 nan 0.000 0.447 9 A N -0.498 122.119 122.820 -0.338 0.000 1.902 9 A HA -0.275 4.031 4.320 -0.024 0.000 0.217 9 A C 2.167 179.551 177.584 -0.333 0.000 1.181 9 A CA 2.435 54.297 52.037 -0.291 0.000 0.623 9 A CB -0.569 18.264 19.000 -0.278 0.000 0.818 9 A HN 0.478 nan 8.150 nan 0.000 0.443 10 M N -0.965 118.327 119.600 -0.514 0.000 2.086 10 M HA -0.097 4.369 4.480 -0.024 0.000 0.261 10 M C 1.876 178.006 176.300 -0.282 0.000 1.067 10 M CA 1.788 56.781 55.300 -0.513 0.000 1.116 10 M CB -0.498 31.640 32.600 -0.769 0.000 1.348 10 M HN 0.289 nan 8.290 nan 0.000 0.407 11 M N -0.158 119.320 119.600 -0.203 0.000 2.175 11 M HA -0.160 4.306 4.480 -0.024 0.000 0.264 11 M C 2.154 178.403 176.300 -0.084 0.000 1.063 11 M CA 1.587 56.821 55.300 -0.111 0.000 1.119 11 M CB -1.455 31.126 32.600 -0.033 0.000 1.377 11 M HN 0.403 nan 8.290 nan 0.000 0.415 12 K N -0.403 119.942 120.400 -0.093 0.000 2.097 12 K HA -0.155 4.150 4.320 -0.024 0.000 0.205 12 K C 2.230 178.798 176.600 -0.054 0.000 1.050 12 K CA 1.019 57.267 56.287 -0.065 0.000 0.938 12 K CB 0.168 32.622 32.500 -0.077 0.000 0.718 12 K HN 0.045 nan 8.250 nan 0.000 0.442 13 R N 0.426 120.879 120.500 -0.079 0.000 2.100 13 R HA 0.046 4.372 4.340 -0.024 0.000 0.220 13 R C 0.919 177.210 176.300 -0.015 0.000 1.091 13 R CA 1.261 57.333 56.100 -0.046 0.000 0.986 13 R CB -0.238 30.019 30.300 -0.070 0.000 0.888 13 R HN 0.255 nan 8.270 nan 0.000 0.444 14 N N -0.766 117.896 118.700 -0.062 0.000 2.181 14 N HA -0.005 4.721 4.740 -0.024 0.000 0.207 14 N C -0.353 175.096 175.510 -0.100 0.000 1.182 14 N CA -0.024 52.986 53.050 -0.067 0.000 0.893 14 N CB 0.893 39.305 38.487 -0.125 0.000 1.032 14 N HN 0.057 nan 8.380 nan 0.000 0.513 15 S N -0.152 115.504 115.700 -0.073 0.000 2.654 15 S HA 0.788 5.243 4.470 -0.024 0.000 0.283 15 S C 0.053 174.649 174.600 -0.007 0.000 1.180 15 S CA -0.446 57.717 58.200 -0.061 0.000 1.021 15 S CB 1.748 64.907 63.200 -0.068 0.000 1.018 15 S HN 0.122 nan 8.310 nan 0.000 0.532 16 S N 0.115 115.820 115.700 0.008 0.000 2.625 16 S HA 0.726 5.182 4.470 -0.024 0.000 0.271 16 S C -0.665 173.962 174.600 0.045 0.000 1.161 16 S CA -0.638 57.586 58.200 0.040 0.000 0.820 16 S CB 0.910 64.158 63.200 0.081 0.000 1.137 16 S HN 1.303 nan 8.310 nan 0.000 0.470 17 T N -0.895 113.690 114.554 0.052 0.000 2.794 17 T HA 0.744 5.079 4.350 -0.024 0.000 0.280 17 T C -0.586 174.165 174.700 0.084 0.000 0.987 17 T CA -0.621 61.518 62.100 0.064 0.000 0.993 17 T CB 0.904 69.797 68.868 0.043 0.000 0.939 17 T HN 0.702 nan 8.240 nan 0.000 0.449 18 V N 2.818 122.807 119.914 0.126 0.000 2.823 18 V HA 0.658 4.763 4.120 -0.024 0.000 0.312 18 V C -0.341 175.868 176.094 0.192 0.000 1.072 18 V CA -1.017 61.369 62.300 0.143 0.000 0.937 18 V CB 2.300 34.213 31.823 0.150 0.000 1.013 18 V HN 1.011 nan 8.190 nan 0.000 0.430 19 K N 2.026 122.520 120.400 0.157 0.000 2.345 19 K HA 0.723 5.029 4.320 -0.024 0.000 0.255 19 K C -0.367 176.342 176.600 0.180 0.000 0.934 19 K CA -0.356 56.034 56.287 0.171 0.000 0.801 19 K CB 1.872 34.427 32.500 0.092 0.000 1.137 19 K HN 0.958 nan 8.250 nan 0.000 0.424 20 T N -0.179 114.530 114.554 0.259 0.000 2.905 20 T HA 0.290 4.625 4.350 -0.024 0.000 0.283 20 T C 0.673 175.497 174.700 0.207 0.000 1.031 20 T CA -0.673 61.559 62.100 0.219 0.000 1.002 20 T CB 1.201 70.212 68.868 0.238 0.000 1.200 20 T HN 0.491 nan 8.240 nan 0.000 0.560 21 E N -0.650 119.658 120.200 0.180 0.000 2.472 21 E HA 0.063 4.398 4.350 -0.024 0.000 0.200 21 E C 0.335 176.889 176.600 -0.078 0.000 1.046 21 E CA 0.829 57.251 56.400 0.037 0.000 0.871 21 E CB -0.378 29.309 29.700 -0.023 0.000 0.806 21 E HN 0.650 nan 8.360 nan 0.000 0.533 22 Y N -0.803 119.600 120.300 0.171 0.000 2.458 22 Y HA 0.387 4.922 4.550 -0.025 0.000 0.256 22 Y C 1.011 177.080 175.900 0.282 0.000 1.159 22 Y CA 0.356 58.584 58.100 0.215 0.000 1.261 22 Y CB 1.152 39.751 38.460 0.232 0.000 1.119 22 Y HN 0.024 nan 8.280 nan 0.000 0.524 23 G N 0.035 109.050 108.800 0.358 0.000 2.369 23 G HA2 0.044 3.990 3.960 -0.024 0.000 0.293 23 G HA3 0.044 3.990 3.960 -0.024 0.000 0.293 23 G C -1.737 173.175 174.900 0.019 0.000 1.301 23 G CA -1.120 44.033 45.100 0.089 0.000 0.913 23 G HN -0.051 nan 8.290 nan 0.000 0.540 24 E N -0.491 119.509 120.200 -0.333 0.000 2.151 24 E HA 0.695 5.031 4.350 -0.024 0.000 0.275 24 E C -1.220 175.079 176.600 -0.502 0.000 0.936 24 E CA -0.669 55.609 56.400 -0.203 0.000 0.777 24 E CB 0.810 30.436 29.700 -0.123 0.000 1.108 24 E HN 0.317 nan 8.360 nan 0.000 0.401 25 F N 1.000 120.999 119.950 0.081 0.000 2.603 25 F HA 0.320 4.834 4.527 -0.022 0.000 0.317 25 F C 0.228 176.062 175.800 0.056 0.000 1.066 25 F CA -0.938 57.111 58.000 0.083 0.000 0.941 25 F CB 2.023 41.066 39.000 0.071 0.000 1.291 25 F HN 0.183 nan 8.300 nan 0.000 0.472 26 T N 3.077 117.776 114.554 0.241 0.000 2.851 26 T HA 0.400 4.736 4.350 -0.024 0.000 0.298 26 T C -0.389 174.384 174.700 0.123 0.000 0.977 26 T CA -0.111 62.066 62.100 0.128 0.000 1.126 26 T CB 0.355 69.265 68.868 0.070 0.000 0.916 26 T HN 0.543 nan 8.240 nan 0.000 0.529 27 M N 4.282 123.922 119.600 0.067 0.000 2.393 27 M HA 0.610 5.075 4.480 -0.024 0.000 0.316 27 M C -1.751 174.519 176.300 -0.051 0.000 1.087 27 M CA -1.121 54.194 55.300 0.025 0.000 0.937 27 M CB 1.358 33.982 32.600 0.039 0.000 1.668 27 M HN 0.456 nan 8.290 nan 0.000 0.438 28 L N 4.683 125.850 121.223 -0.094 0.000 2.287 28 L HA 0.734 5.060 4.340 -0.024 0.000 0.287 28 L C -0.155 176.491 176.870 -0.373 0.000 1.022 28 L CA 0.099 54.829 54.840 -0.183 0.000 0.814 28 L CB 1.539 43.526 42.059 -0.120 0.000 1.217 28 L HN 0.780 nan 8.230 nan 0.000 0.420 29 G N 5.074 113.447 108.800 -0.711 0.000 2.390 29 G HA2 0.392 4.337 3.960 -0.024 0.000 0.270 29 G HA3 0.392 4.337 3.960 -0.024 0.000 0.270 29 G C 0.583 175.026 174.900 -0.761 0.000 1.211 29 G CA -0.464 43.670 45.100 -1.609 0.000 0.842 29 G HN 0.611 nan 8.290 nan 0.000 0.519 30 I N 0.872 121.169 120.570 -0.454 0.000 2.899 30 I HA 0.226 4.381 4.170 -0.024 0.000 0.257 30 I C 0.491 176.693 176.117 0.142 0.000 1.115 30 I CA 0.943 62.115 61.300 -0.212 0.000 1.451 30 I CB -0.894 36.773 38.000 -0.556 0.000 1.251 30 I HN 0.639 nan 8.210 nan 0.000 0.456 31 Y N -0.864 119.520 120.300 0.139 0.000 2.702 31 Y HA 0.437 4.993 4.550 0.010 0.000 0.336 31 Y C -0.144 175.988 175.900 0.387 0.000 1.203 31 Y CA -1.669 56.571 58.100 0.232 0.000 1.072 31 Y CB 0.192 38.730 38.460 0.131 0.000 1.327 31 Y HN 0.073 nan 8.280 nan 0.000 0.456 32 D N 0.767 121.215 120.400 0.081 0.000 3.750 32 D HA -0.299 4.327 4.640 -0.024 0.000 0.149 32 D C 0.330 176.571 176.300 -0.098 0.000 0.867 32 D CA 2.419 56.375 54.000 -0.072 0.000 1.010 32 D CB -0.465 40.212 40.800 -0.203 0.000 0.462 32 D HN 0.813 nan 8.370 nan 0.000 0.436 33 R N -0.888 119.513 120.500 -0.166 0.000 2.586 33 R HA 0.279 4.605 4.340 -0.024 0.000 0.336 33 R C -0.639 175.619 176.300 -0.070 0.000 1.060 33 R CA -0.237 55.727 56.100 -0.226 0.000 1.079 33 R CB 0.209 30.313 30.300 -0.325 0.000 1.317 33 R HN 0.235 nan 8.270 nan 0.000 0.568 34 W N 0.634 121.981 121.300 0.078 0.000 2.338 34 W HA 0.634 5.280 4.660 -0.022 0.000 0.307 34 W C 0.274 176.903 176.519 0.184 0.000 1.167 34 W CA -0.425 57.001 57.345 0.134 0.000 1.208 34 W CB 1.157 30.663 29.460 0.077 0.000 1.228 34 W HN 0.043 nan 8.180 nan 0.000 0.499 35 A N 2.100 125.148 122.820 0.380 0.000 2.437 35 A HA 0.937 5.242 4.320 -0.024 0.000 0.288 35 A C -1.172 176.551 177.584 0.233 0.000 1.201 35 A CA -0.789 51.310 52.037 0.103 0.000 0.795 35 A CB 1.138 20.125 19.000 -0.021 0.000 1.359 35 A HN 0.454 nan 8.150 nan 0.000 0.435 36 V N -1.030 118.956 119.914 0.120 0.000 2.876 36 V HA 0.776 4.882 4.120 -0.024 0.000 0.312 36 V C -0.617 175.500 176.094 0.038 0.000 1.085 36 V CA -0.510 61.880 62.300 0.150 0.000 0.945 36 V CB 1.274 33.208 31.823 0.185 0.000 1.017 36 V HN 0.790 nan 8.190 nan 0.000 0.428 37 L N 2.450 123.662 121.223 -0.018 0.000 2.424 37 L HA 0.616 4.942 4.340 -0.024 0.000 0.258 37 L C -2.772 173.979 176.870 -0.198 0.000 0.995 37 L CA -1.963 52.799 54.840 -0.130 0.000 0.821 37 L CB 3.477 45.398 42.059 -0.230 0.000 1.383 37 L HN 0.421 nan 8.230 nan 0.000 0.410 38 P HA 0.101 nan 4.420 nan 0.000 0.269 38 P C 0.012 176.997 177.300 -0.524 0.000 1.209 38 P CA -0.235 62.626 63.100 -0.398 0.000 0.776 38 P CB 0.664 31.974 31.700 -0.651 0.000 0.876 39 R N 2.805 123.094 120.500 -0.352 0.000 2.127 39 R HA -0.190 4.136 4.340 -0.024 0.000 0.238 39 R C 1.844 177.973 176.300 -0.285 0.000 1.134 39 R CA 1.459 57.407 56.100 -0.253 0.000 0.975 39 R CB -0.475 29.748 30.300 -0.127 0.000 0.865 39 R HN 0.663 nan 8.270 nan 0.000 0.447 40 H N -1.642 117.346 119.070 -0.136 0.000 2.563 40 H HA 0.109 4.652 4.556 -0.022 0.000 0.272 40 H C 1.314 176.528 175.328 -0.189 0.000 1.005 40 H CA 0.710 56.683 56.048 -0.125 0.000 1.171 40 H CB 0.011 29.775 29.762 0.003 0.000 1.351 40 H HN 0.306 nan 8.280 nan 0.000 0.602 41 A N 1.667 124.121 122.820 -0.610 0.000 2.119 41 A HA -0.069 4.237 4.320 -0.024 0.000 0.217 41 A C 1.277 178.668 177.584 -0.321 0.000 1.153 41 A CA 0.294 51.830 52.037 -0.835 0.000 0.692 41 A CB -0.294 17.848 19.000 -1.429 0.000 0.799 41 A HN 0.426 nan 8.150 nan 0.000 0.458 42 K N -0.559 119.654 120.400 -0.312 0.000 3.540 42 K HA -0.132 4.174 4.320 -0.024 0.000 0.274 42 K C -2.360 174.180 176.600 -0.101 0.000 0.890 42 K CA 0.477 56.609 56.287 -0.258 0.000 0.701 42 K CB -1.546 30.627 32.500 -0.545 0.000 1.523 42 K HN 0.515 nan 8.250 nan 0.000 0.450 43 P HA -0.069 nan 4.420 nan 0.000 0.264 43 P C 0.634 177.937 177.300 0.005 0.000 1.183 43 P CA 0.499 63.585 63.100 -0.024 0.000 0.763 43 P CB 1.041 32.712 31.700 -0.048 0.000 0.807 44 G N 3.482 112.306 108.800 0.040 0.000 2.641 44 G HA2 0.334 4.279 3.960 -0.024 0.000 0.239 44 G HA3 0.334 4.279 3.960 -0.024 0.000 0.239 44 G C -1.424 173.485 174.900 0.016 0.000 1.402 44 G CA -0.910 44.213 45.100 0.038 0.000 1.046 44 G HN 0.280 nan 8.290 nan 0.000 0.565 45 P HA 0.004 nan 4.420 nan 0.000 0.220 45 P C 0.734 178.031 177.300 -0.004 0.000 1.148 45 P CA 1.565 64.665 63.100 0.000 0.000 0.803 45 P CB -0.012 31.690 31.700 0.003 0.000 0.782 46 T N -2.441 112.117 114.554 0.007 0.000 2.896 46 T HA 0.679 5.014 4.350 -0.024 0.000 0.297 46 T C -0.285 174.427 174.700 0.020 0.000 1.108 46 T CA -0.982 61.120 62.100 0.005 0.000 1.004 46 T CB 2.051 70.922 68.868 0.005 0.000 1.159 46 T HN 0.064 nan 8.240 nan 0.000 0.499 47 I N -1.014 119.568 120.570 0.021 0.000 3.145 47 I HA 0.687 4.843 4.170 -0.024 0.000 0.313 47 I C -1.495 174.645 176.117 0.039 0.000 1.122 47 I CA -1.789 59.535 61.300 0.040 0.000 0.987 47 I CB 2.162 40.189 38.000 0.044 0.000 1.236 47 I HN 0.608 nan 8.210 nan 0.000 0.453 48 L N 3.329 124.583 121.223 0.053 0.000 2.265 48 L HA 0.524 4.850 4.340 -0.024 0.000 0.289 48 L C -0.664 176.238 176.870 0.054 0.000 1.033 48 L CA -0.460 54.406 54.840 0.044 0.000 0.814 48 L CB 1.545 43.631 42.059 0.044 0.000 1.203 48 L HN 0.670 nan 8.230 nan 0.000 0.423 49 M N 5.457 125.084 119.600 0.044 0.000 2.125 49 M HA 0.317 4.783 4.480 -0.024 0.000 0.321 49 M C -0.362 175.964 176.300 0.043 0.000 0.983 49 M CA -0.266 55.067 55.300 0.055 0.000 0.934 49 M CB 0.599 33.234 32.600 0.058 0.000 1.542 49 M HN 0.569 nan 8.290 nan 0.000 0.424 50 N N 3.824 122.551 118.700 0.044 0.000 2.725 50 N HA -0.198 4.528 4.740 -0.024 0.000 0.251 50 N C -0.731 174.792 175.510 0.022 0.000 1.031 50 N CA 1.548 54.617 53.050 0.031 0.000 0.720 50 N CB -1.266 37.239 38.487 0.030 0.000 0.930 50 N HN 0.956 nan 8.380 nan 0.000 0.543 51 D N -2.334 118.080 120.400 0.023 0.000 3.077 51 D HA -0.220 4.405 4.640 -0.024 0.000 0.217 51 D C 0.208 176.515 176.300 0.012 0.000 1.162 51 D CA 1.537 55.546 54.000 0.016 0.000 0.943 51 D CB -1.078 39.728 40.800 0.009 0.000 1.122 51 D HN 0.850 nan 8.370 nan 0.000 0.413 52 Q N -0.136 119.672 119.800 0.014 0.000 2.356 52 Q HA 0.556 4.881 4.340 -0.024 0.000 0.270 52 Q C -0.396 175.609 176.000 0.008 0.000 1.058 52 Q CA -0.728 55.079 55.803 0.007 0.000 0.802 52 Q CB 2.211 30.950 28.738 0.001 0.000 1.303 52 Q HN 0.003 nan 8.270 nan 0.000 0.444 53 E N 1.484 121.686 120.200 0.004 0.000 2.465 53 E HA 0.176 4.511 4.350 -0.024 0.000 0.260 53 E C -0.823 175.774 176.600 -0.005 0.000 0.980 53 E CA 0.230 56.632 56.400 0.003 0.000 0.927 53 E CB 1.090 30.790 29.700 0.000 0.000 0.934 53 E HN 0.341 nan 8.360 nan 0.000 0.459 54 V N 2.474 122.386 119.914 -0.004 0.000 2.686 54 V HA 0.366 4.472 4.120 -0.024 0.000 0.306 54 V C 0.441 176.521 176.094 -0.022 0.000 1.065 54 V CA -0.978 61.312 62.300 -0.018 0.000 0.894 54 V CB 2.039 33.854 31.823 -0.014 0.000 1.004 54 V HN 0.776 nan 8.190 nan 0.000 0.424 55 G N 2.508 111.286 108.800 -0.036 0.000 2.467 55 G HA2 0.489 4.435 3.960 -0.024 0.000 0.257 55 G HA3 0.489 4.435 3.960 -0.024 0.000 0.257 55 G C -0.619 174.245 174.900 -0.059 0.000 1.227 55 G CA -0.277 44.799 45.100 -0.040 0.000 0.835 55 G HN 0.576 nan 8.290 nan 0.000 0.556 56 V N 3.645 123.526 119.914 -0.055 0.000 2.333 56 V HA 0.158 4.263 4.120 -0.024 0.000 0.274 56 V C 1.102 177.143 176.094 -0.089 0.000 1.028 56 V CA -0.320 61.934 62.300 -0.078 0.000 0.851 56 V CB 1.172 32.964 31.823 -0.050 0.000 1.000 56 V HN 0.727 nan 8.190 nan 0.000 0.456 57 L N 2.340 123.482 121.223 -0.135 0.000 2.209 57 L HA 0.268 4.593 4.340 -0.024 0.000 0.207 57 L C 0.559 177.364 176.870 -0.108 0.000 1.094 57 L CA 0.975 55.742 54.840 -0.121 0.000 0.790 57 L CB 0.127 42.095 42.059 -0.152 0.000 0.932 57 L HN 0.621 nan 8.230 nan 0.000 0.447 58 D N -1.092 119.216 120.400 -0.154 0.000 2.655 58 D HA 0.633 5.258 4.640 -0.024 0.000 0.229 58 D C -1.647 174.628 176.300 -0.042 0.000 1.229 58 D CA -0.222 53.734 54.000 -0.072 0.000 0.807 58 D CB 2.225 43.012 40.800 -0.022 0.000 1.514 58 D HN -0.016 nan 8.370 nan 0.000 0.444 59 A N 2.357 125.205 122.820 0.046 0.000 2.429 59 A HA 0.631 4.937 4.320 -0.024 0.000 0.289 59 A C -1.246 176.386 177.584 0.081 0.000 1.043 59 A CA -0.814 51.265 52.037 0.069 0.000 0.722 59 A CB 1.046 20.051 19.000 0.008 0.000 1.243 59 A HN 0.334 nan 8.150 nan 0.000 0.415 60 K N 2.541 123.005 120.400 0.107 0.000 2.394 60 K HA 0.381 4.686 4.320 -0.024 0.000 0.260 60 K C -0.942 175.634 176.600 -0.039 0.000 0.967 60 K CA -0.374 55.931 56.287 0.031 0.000 0.855 60 K CB 2.405 34.920 32.500 0.026 0.000 1.101 60 K HN 0.741 nan 8.250 nan 0.000 0.433 61 E N 3.141 123.306 120.200 -0.058 0.000 2.129 61 E HA 0.068 4.404 4.350 -0.024 0.000 0.283 61 E C -0.522 176.006 176.600 -0.119 0.000 1.080 61 E CA -0.625 55.723 56.400 -0.088 0.000 0.867 61 E CB 0.511 30.168 29.700 -0.073 0.000 1.056 61 E HN 0.114 nan 8.360 nan 0.000 0.404 62 L N 3.932 125.049 121.223 -0.177 0.000 2.367 62 L HA 0.207 4.533 4.340 -0.024 0.000 0.275 62 L C -0.094 176.672 176.870 -0.173 0.000 1.129 62 L CA 0.070 54.764 54.840 -0.244 0.000 0.839 62 L CB 1.021 42.807 42.059 -0.454 0.000 1.133 62 L HN 0.297 nan 8.230 nan 0.000 0.453 63 V N 2.250 122.079 119.914 -0.140 0.000 3.049 63 V HA 0.401 4.506 4.120 -0.024 0.000 0.309 63 V C -0.605 175.462 176.094 -0.044 0.000 1.148 63 V CA -1.038 61.218 62.300 -0.073 0.000 0.990 63 V CB 2.490 34.283 31.823 -0.050 0.000 1.039 63 V HN 0.868 nan 8.190 nan 0.000 0.430 64 D N 2.655 123.055 120.400 -0.001 0.000 2.447 64 D HA 0.115 4.741 4.640 -0.024 0.000 0.265 64 D C 1.186 177.498 176.300 0.020 0.000 1.250 64 D CA -0.226 53.793 54.000 0.031 0.000 1.046 64 D CB 0.503 41.339 40.800 0.060 0.000 1.095 64 D HN 0.617 nan 8.370 nan 0.000 0.555 65 K N -0.971 119.445 120.400 0.027 0.000 2.218 65 K HA -0.203 4.103 4.320 -0.024 0.000 0.205 65 K C 0.194 176.797 176.600 0.006 0.000 1.046 65 K CA 1.555 57.850 56.287 0.013 0.000 0.933 65 K CB -0.215 32.291 32.500 0.011 0.000 0.728 65 K HN 0.252 nan 8.250 nan 0.000 0.454 66 D N 0.080 120.485 120.400 0.008 0.000 2.427 66 D HA 0.115 4.741 4.640 -0.024 0.000 0.224 66 D C 0.566 176.868 176.300 0.003 0.000 1.157 66 D CA 0.613 54.615 54.000 0.003 0.000 0.828 66 D CB 0.777 41.578 40.800 0.001 0.000 0.974 66 D HN 0.531 nan 8.370 nan 0.000 0.498 67 G N 1.199 110.001 108.800 0.002 0.000 2.168 67 G HA2 -0.289 3.656 3.960 -0.024 0.000 0.263 67 G HA3 -0.289 3.656 3.960 -0.024 0.000 0.263 67 G C 0.622 175.525 174.900 0.005 0.000 0.977 67 G CA 0.525 45.624 45.100 -0.001 0.000 0.659 67 G HN 0.309 nan 8.290 nan 0.000 0.533 68 T N 1.052 115.616 114.554 0.017 0.000 2.870 68 T HA 0.290 4.625 4.350 -0.024 0.000 0.300 68 T C 0.707 175.420 174.700 0.021 0.000 0.989 68 T CA 0.008 62.129 62.100 0.034 0.000 1.139 68 T CB 1.024 69.929 68.868 0.061 0.000 0.920 68 T HN 0.489 nan 8.240 nan 0.000 0.537 69 N N 2.725 121.435 118.700 0.016 0.000 2.356 69 N HA -0.019 4.707 4.740 -0.024 0.000 0.252 69 N C 0.253 175.760 175.510 -0.005 0.000 1.241 69 N CA -0.029 53.018 53.050 -0.006 0.000 0.861 69 N CB 0.350 38.834 38.487 -0.006 0.000 1.075 69 N HN 0.555 nan 8.380 nan 0.000 0.461 70 L N 1.883 123.087 121.223 -0.033 0.000 2.858 70 L HA 0.128 4.454 4.340 -0.024 0.000 0.251 70 L C 0.456 177.311 176.870 -0.025 0.000 1.149 70 L CA -0.034 54.792 54.840 -0.023 0.000 0.955 70 L CB -0.028 41.991 42.059 -0.066 0.000 1.289 70 L HN 0.668 nan 8.230 nan 0.000 0.542 71 E N 1.024 121.202 120.200 -0.037 0.000 2.586 71 E HA -0.213 4.122 4.350 -0.024 0.000 0.259 71 E C -0.855 175.709 176.600 -0.060 0.000 1.107 71 E CA 0.682 57.064 56.400 -0.029 0.000 0.754 71 E CB -1.319 28.390 29.700 0.013 0.000 1.335 71 E HN 0.405 nan 8.360 nan 0.000 0.411 72 L N -0.795 120.372 121.223 -0.094 0.000 2.388 72 L HA 0.662 4.987 4.340 -0.024 0.000 0.264 72 L C -0.140 176.655 176.870 -0.126 0.000 0.998 72 L CA -0.878 53.902 54.840 -0.101 0.000 0.817 72 L CB 2.486 44.496 42.059 -0.081 0.000 1.338 72 L HN -0.085 nan 8.230 nan 0.000 0.414 73 T N 2.673 117.165 114.554 -0.104 0.000 2.841 73 T HA 0.555 4.891 4.350 -0.024 0.000 0.285 73 T C -0.805 173.898 174.700 0.005 0.000 0.991 73 T CA -0.470 61.585 62.100 -0.075 0.000 0.966 73 T CB 1.524 70.331 68.868 -0.102 0.000 0.962 73 T HN 0.053 nan 8.240 nan 0.000 0.438 74 L N 4.844 126.103 121.223 0.060 0.000 2.289 74 L HA 0.645 4.970 4.340 -0.024 0.000 0.285 74 L C -0.768 176.318 176.870 0.359 0.000 1.049 74 L CA -0.618 54.369 54.840 0.244 0.000 0.804 74 L CB 0.871 43.021 42.059 0.152 0.000 1.195 74 L HN 0.464 nan 8.230 nan 0.000 0.428 75 L N 1.423 122.853 121.223 0.345 0.000 2.388 75 L HA 0.656 4.981 4.340 -0.024 0.000 0.264 75 L C -0.468 176.268 176.870 -0.223 0.000 0.998 75 L CA -1.297 53.590 54.840 0.079 0.000 0.817 75 L CB 1.216 43.279 42.059 0.006 0.000 1.338 75 L HN 0.430 nan 8.230 nan 0.000 0.414 76 K N 2.228 122.219 120.400 -0.682 0.000 2.265 76 K HA 0.736 5.042 4.320 -0.024 0.000 0.267 76 K C -1.251 175.075 176.600 -0.456 0.000 0.994 76 K CA -0.472 55.213 56.287 -1.004 0.000 0.860 76 K CB 0.991 32.603 32.500 -1.479 0.000 1.099 76 K HN 0.752 nan 8.250 nan 0.000 0.448 77 L N 3.215 124.247 121.223 -0.319 0.000 2.334 77 L HA 0.269 4.595 4.340 -0.024 0.000 0.277 77 L C 0.509 177.260 176.870 -0.200 0.000 1.075 77 L CA -0.899 53.828 54.840 -0.189 0.000 0.804 77 L CB 1.060 43.058 42.059 -0.101 0.000 1.174 77 L HN 0.624 nan 8.230 nan 0.000 0.438 78 N N 4.433 123.046 118.700 -0.145 0.000 2.807 78 N HA 0.147 4.873 4.740 -0.024 0.000 0.259 78 N C -0.980 174.460 175.510 -0.117 0.000 1.149 78 N CA -0.128 52.847 53.050 -0.125 0.000 1.042 78 N CB -0.051 38.381 38.487 -0.092 0.000 1.367 78 N HN 0.649 nan 8.380 nan 0.000 0.516 79 R N 1.143 121.555 120.500 -0.146 0.000 2.710 79 R HA 0.381 4.706 4.340 -0.024 0.000 0.270 79 R C -0.404 175.804 176.300 -0.153 0.000 1.021 79 R CA -0.738 55.277 56.100 -0.142 0.000 0.889 79 R CB 0.502 30.703 30.300 -0.164 0.000 1.243 79 R HN -0.068 nan 8.270 nan 0.000 0.464 80 N N 0.695 119.321 118.700 -0.125 0.000 2.207 80 N HA -0.091 4.634 4.740 -0.024 0.000 0.182 80 N C -0.040 175.390 175.510 -0.133 0.000 1.020 80 N CA 0.852 53.836 53.050 -0.111 0.000 0.858 80 N CB -0.042 38.399 38.487 -0.077 0.000 0.991 80 N HN 0.641 nan 8.380 nan 0.000 0.427 81 E N 1.420 121.528 120.200 -0.152 0.000 2.415 81 E HA 0.014 4.350 4.350 -0.024 0.000 0.262 81 E C -0.597 175.843 176.600 -0.266 0.000 1.038 81 E CA 0.250 56.549 56.400 -0.168 0.000 0.921 81 E CB 0.577 30.183 29.700 -0.157 0.000 0.950 81 E HN 0.016 nan 8.360 nan 0.000 0.438 82 K N 2.941 123.216 120.400 -0.208 0.000 2.156 82 K HA 0.276 4.581 4.320 -0.024 0.000 0.254 82 K C -0.879 175.615 176.600 -0.178 0.000 0.950 82 K CA -0.818 55.334 56.287 -0.224 0.000 0.849 82 K CB 0.919 33.374 32.500 -0.074 0.000 1.100 82 K HN 0.324 nan 8.250 nan 0.000 0.434 83 F N 1.654 121.605 119.950 0.002 0.000 2.418 83 F HA 0.154 4.670 4.527 -0.019 0.000 0.341 83 F C 1.330 177.158 175.800 0.047 0.000 1.120 83 F CA -0.398 57.612 58.000 0.018 0.000 1.232 83 F CB 0.382 39.395 39.000 0.022 0.000 1.175 83 F HN 0.234 nan 8.300 nan 0.000 0.569 84 R N 2.717 123.369 120.500 0.252 0.000 2.484 84 R HA -0.042 4.284 4.340 -0.024 0.000 0.293 84 R C -0.603 175.815 176.300 0.196 0.000 1.023 84 R CA -0.293 55.910 56.100 0.172 0.000 1.037 84 R CB 0.146 30.520 30.300 0.123 0.000 0.951 84 R HN 0.617 nan 8.270 nan 0.000 0.418 85 D N 5.144 125.658 120.400 0.190 0.000 2.368 85 D HA -0.061 4.565 4.640 -0.024 0.000 0.268 85 D C 1.000 177.398 176.300 0.164 0.000 1.298 85 D CA 0.065 54.180 54.000 0.192 0.000 0.938 85 D CB 0.206 41.098 40.800 0.154 0.000 1.101 85 D HN 0.630 nan 8.370 nan 0.000 0.509 86 I N 0.778 121.441 120.570 0.154 0.000 3.927 86 I HA 0.247 4.403 4.170 -0.024 0.000 0.332 86 I C 1.469 177.682 176.117 0.160 0.000 1.485 86 I CA -0.680 60.783 61.300 0.272 0.000 1.131 86 I CB 0.268 38.418 38.000 0.250 0.000 1.092 86 I HN 0.035 nan 8.210 nan 0.000 0.410 87 R N 1.741 122.244 120.500 0.006 0.000 2.159 87 R HA -0.056 4.269 4.340 -0.024 0.000 0.237 87 R C 2.273 178.533 176.300 -0.066 0.000 1.131 87 R CA 1.589 57.647 56.100 -0.069 0.000 0.982 87 R CB -0.397 29.818 30.300 -0.142 0.000 0.868 87 R HN 0.632 nan 8.270 nan 0.000 0.453 88 G N -0.301 108.413 108.800 -0.143 0.000 2.498 88 G HA2 -0.203 3.743 3.960 -0.024 0.000 0.219 88 G HA3 -0.203 3.743 3.960 -0.024 0.000 0.219 88 G C 0.823 175.525 174.900 -0.331 0.000 1.119 88 G CA 0.304 45.241 45.100 -0.271 0.000 0.766 88 G HN 0.213 nan 8.290 nan 0.000 0.552 89 F N 0.274 120.235 119.950 0.018 0.000 2.797 89 F HA 0.396 4.906 4.527 -0.027 0.000 0.302 89 F C 0.981 176.793 175.800 0.019 0.000 1.130 89 F CA -0.227 57.800 58.000 0.045 0.000 1.387 89 F CB 0.169 39.250 39.000 0.134 0.000 1.107 89 F HN -0.092 nan 8.300 nan 0.000 0.577 90 L N 0.434 121.728 121.223 0.118 0.000 2.275 90 L HA 0.580 4.906 4.340 -0.024 0.000 0.288 90 L C 0.514 177.400 176.870 0.027 0.000 1.046 90 L CA -0.955 53.929 54.840 0.073 0.000 0.805 90 L CB 0.942 43.032 42.059 0.051 0.000 1.193 90 L HN -0.051 nan 8.230 nan 0.000 0.426 91 A N 3.423 126.256 122.820 0.022 0.000 2.313 91 A HA 0.290 4.596 4.320 -0.024 0.000 0.261 91 A C 0.913 178.490 177.584 -0.012 0.000 1.090 91 A CA -0.266 51.773 52.037 0.003 0.000 0.807 91 A CB 0.472 19.479 19.000 0.011 0.000 1.055 91 A HN 0.867 nan 8.150 nan 0.000 0.492 92 K N -0.279 120.118 120.400 -0.004 0.000 2.305 92 K HA 0.005 4.311 4.320 -0.024 0.000 0.199 92 K C 0.361 176.973 176.600 0.019 0.000 1.047 92 K CA 1.364 57.658 56.287 0.012 0.000 0.976 92 K CB 0.110 32.612 32.500 0.003 0.000 0.765 92 K HN 0.872 nan 8.250 nan 0.000 0.474 93 E N -0.039 120.165 120.200 0.008 0.000 2.449 93 E HA 0.215 4.550 4.350 -0.024 0.000 0.278 93 E C -1.433 175.180 176.600 0.023 0.000 0.992 93 E CA -0.975 55.436 56.400 0.018 0.000 0.807 93 E CB 0.878 30.589 29.700 0.019 0.000 1.350 93 E HN -0.208 nan 8.360 nan 0.000 0.462 94 E N 0.873 121.097 120.200 0.041 0.000 2.694 94 E HA 0.096 4.432 4.350 -0.024 0.000 0.250 94 E C -0.069 176.565 176.600 0.058 0.000 0.963 94 E CA 0.284 56.721 56.400 0.061 0.000 0.949 94 E CB 0.501 30.250 29.700 0.083 0.000 0.911 94 E HN 0.415 nan 8.360 nan 0.000 0.500 95 V N 0.350 120.301 119.914 0.061 0.000 2.644 95 V HA 0.458 4.564 4.120 -0.024 0.000 0.295 95 V C 0.071 176.206 176.094 0.068 0.000 1.053 95 V CA -0.681 61.651 62.300 0.053 0.000 0.987 95 V CB 1.563 33.411 31.823 0.042 0.000 1.006 95 V HN 0.550 nan 8.190 nan 0.000 0.472 96 E N 2.379 122.613 120.200 0.056 0.000 2.210 96 E HA 0.712 5.048 4.350 -0.024 0.000 0.266 96 E C -1.344 175.283 176.600 0.044 0.000 0.883 96 E CA -0.552 55.887 56.400 0.064 0.000 0.761 96 E CB 2.607 32.346 29.700 0.064 0.000 1.156 96 E HN 0.690 nan 8.360 nan 0.000 0.412 97 V N 2.955 122.896 119.914 0.044 0.000 3.130 97 V HA 0.238 4.344 4.120 -0.024 0.000 0.310 97 V C -0.367 175.745 176.094 0.031 0.000 1.158 97 V CA -0.475 61.841 62.300 0.026 0.000 1.029 97 V CB 2.279 34.108 31.823 0.010 0.000 1.057 97 V HN 0.760 nan 8.190 nan 0.000 0.436 98 N N 1.300 120.012 118.700 0.021 0.000 2.395 98 N HA 0.150 4.876 4.740 -0.024 0.000 0.175 98 N C -0.618 174.905 175.510 0.021 0.000 1.029 98 N CA 0.319 53.384 53.050 0.024 0.000 0.897 98 N CB 0.343 38.841 38.487 0.018 0.000 0.991 98 N HN 0.533 nan 8.380 nan 0.000 0.441 99 E N 0.404 120.611 120.200 0.011 0.000 2.283 99 E HA 0.506 4.841 4.350 -0.024 0.000 0.258 99 E C -1.232 175.365 176.600 -0.005 0.000 0.893 99 E CA -0.345 56.059 56.400 0.007 0.000 0.798 99 E CB 1.860 31.564 29.700 0.006 0.000 1.242 99 E HN 0.128 nan 8.360 nan 0.000 0.414 100 A N 2.086 124.894 122.820 -0.020 0.000 2.423 100 A HA 0.824 5.130 4.320 -0.024 0.000 0.304 100 A C -0.785 176.760 177.584 -0.066 0.000 1.104 100 A CA -0.637 51.371 52.037 -0.048 0.000 0.757 100 A CB 1.519 20.463 19.000 -0.093 0.000 1.313 100 A HN 0.267 nan 8.150 nan 0.000 0.423 101 V N 1.038 120.923 119.914 -0.048 0.000 2.680 101 V HA 0.508 4.614 4.120 -0.024 0.000 0.309 101 V C -1.014 175.016 176.094 -0.107 0.000 1.052 101 V CA -0.533 61.748 62.300 -0.032 0.000 0.908 101 V CB 1.614 33.511 31.823 0.124 0.000 1.001 101 V HN 0.810 nan 8.190 nan 0.000 0.431 102 L N 4.382 125.484 121.223 -0.202 0.000 2.287 102 L HA 0.872 5.198 4.340 -0.024 0.000 0.287 102 L C 0.133 176.868 176.870 -0.225 0.000 1.022 102 L CA -0.112 54.572 54.840 -0.260 0.000 0.814 102 L CB 1.129 42.943 42.059 -0.409 0.000 1.217 102 L HN 0.767 nan 8.230 nan 0.000 0.420 103 A N 6.567 129.259 122.820 -0.214 0.000 2.288 103 A HA 0.808 5.114 4.320 -0.024 0.000 0.320 103 A C -0.763 176.604 177.584 -0.362 0.000 1.217 103 A CA -0.422 51.369 52.037 -0.411 0.000 0.840 103 A CB 0.375 19.199 19.000 -0.292 0.000 1.179 103 A HN 0.689 nan 8.150 nan 0.000 0.504 104 I N 1.976 122.287 120.570 -0.432 0.000 2.509 104 I HA 0.390 4.545 4.170 -0.024 0.000 0.293 104 I C -0.374 175.634 176.117 -0.182 0.000 1.020 104 I CA -0.548 60.608 61.300 -0.241 0.000 1.088 104 I CB 2.432 40.281 38.000 -0.252 0.000 1.267 104 I HN 0.639 nan 8.210 nan 0.000 0.430 105 N N 3.855 122.514 118.700 -0.068 0.000 2.675 105 N HA 0.373 5.098 4.740 -0.024 0.000 0.254 105 N C -1.055 174.469 175.510 0.022 0.000 1.224 105 N CA -0.306 52.724 53.050 -0.034 0.000 0.777 105 N CB 0.954 39.408 38.487 -0.055 0.000 1.256 105 N HN 0.791 nan 8.380 nan 0.000 0.531 106 T N -2.109 112.475 114.554 0.051 0.000 2.804 106 T HA 0.433 4.769 4.350 -0.024 0.000 0.290 106 T C 0.852 175.553 174.700 0.001 0.000 1.099 106 T CA -0.467 61.654 62.100 0.036 0.000 1.011 106 T CB 0.833 69.729 68.868 0.046 0.000 1.291 106 T HN -0.046 nan 8.240 nan 0.000 0.523 107 S N -0.199 115.482 115.700 -0.031 0.000 2.382 107 S HA -0.052 4.404 4.470 -0.024 0.000 0.228 107 S C 1.835 176.365 174.600 -0.116 0.000 1.027 107 S CA 1.159 59.325 58.200 -0.058 0.000 0.991 107 S CB -0.417 62.746 63.200 -0.060 0.000 0.823 107 S HN 0.709 nan 8.310 nan 0.000 0.469 108 K N 0.076 120.360 120.400 -0.193 0.000 2.062 108 K HA 0.013 4.319 4.320 -0.024 0.000 0.205 108 K C -0.554 175.701 176.600 -0.575 0.000 1.051 108 K CA 0.908 56.937 56.287 -0.430 0.000 0.941 108 K CB 0.065 32.206 32.500 -0.598 0.000 0.719 108 K HN 0.324 nan 8.250 nan 0.000 0.440 109 F N 1.799 121.721 119.950 -0.046 0.000 2.453 109 F HA 0.318 4.829 4.527 -0.025 0.000 0.358 109 F C -2.439 173.324 175.800 -0.061 0.000 1.129 109 F CA -2.551 55.418 58.000 -0.052 0.000 1.200 109 F CB 1.452 40.410 39.000 -0.070 0.000 1.431 109 F HN -0.118 nan 8.300 nan 0.000 0.503 110 P HA 0.067 nan 4.420 nan 0.000 0.276 110 P C -0.115 177.211 177.300 0.043 0.000 1.264 110 P CA -0.036 63.090 63.100 0.044 0.000 0.769 110 P CB 0.540 32.255 31.700 0.025 0.000 0.840 111 N N 2.527 121.225 118.700 -0.003 0.000 2.678 111 N HA -0.198 4.528 4.740 -0.024 0.000 0.268 111 N C -0.856 174.640 175.510 -0.024 0.000 1.010 111 N CA 0.976 54.006 53.050 -0.033 0.000 0.784 111 N CB -0.885 37.656 38.487 0.091 0.000 0.905 111 N HN 0.439 nan 8.380 nan 0.000 0.552 112 M N 0.840 120.320 119.600 -0.201 0.000 2.508 112 M HA 0.424 4.889 4.480 -0.024 0.000 0.327 112 M C -0.728 175.318 176.300 -0.423 0.000 1.160 112 M CA -0.602 54.639 55.300 -0.097 0.000 0.980 112 M CB 1.551 34.156 32.600 0.009 0.000 1.693 112 M HN 0.055 nan 8.290 nan 0.000 0.452 113 Y N 1.504 121.819 120.300 0.026 0.000 2.477 113 Y HA 0.657 5.192 4.550 -0.025 0.000 0.347 113 Y C -0.640 175.211 175.900 -0.082 0.000 0.981 113 Y CA -0.794 57.311 58.100 0.008 0.000 1.033 113 Y CB 1.651 40.247 38.460 0.226 0.000 1.245 113 Y HN 0.489 nan 8.280 nan 0.000 0.455 114 I N 5.024 125.535 120.570 -0.098 0.000 2.466 114 I HA 0.369 4.524 4.170 -0.024 0.000 0.289 114 I C -2.598 173.346 176.117 -0.288 0.000 1.026 114 I CA -2.318 58.782 61.300 -0.334 0.000 1.078 114 I CB 2.518 40.040 38.000 -0.798 0.000 1.249 114 I HN 0.312 nan 8.210 nan 0.000 0.429 115 P HA 0.061 nan 4.420 nan 0.000 0.284 115 P C 0.579 177.828 177.300 -0.085 0.000 1.343 115 P CA -0.154 62.895 63.100 -0.085 0.000 0.826 115 P CB 1.254 32.945 31.700 -0.016 0.000 0.956 116 V N 0.878 120.708 119.914 -0.139 0.000 3.649 116 V HA 0.338 4.443 4.120 -0.024 0.000 0.275 116 V C 1.104 177.248 176.094 0.083 0.000 1.281 116 V CA 0.872 63.161 62.300 -0.019 0.000 1.143 116 V CB -1.173 30.545 31.823 -0.175 0.000 0.892 116 V HN 0.724 nan 8.190 nan 0.000 0.441 117 G N 0.704 109.527 108.800 0.038 0.000 2.531 117 G HA2 -0.367 3.579 3.960 -0.024 0.000 0.274 117 G HA3 -0.367 3.579 3.960 -0.024 0.000 0.274 117 G C -0.046 174.884 174.900 0.050 0.000 1.159 117 G CA 0.540 45.671 45.100 0.052 0.000 0.969 117 G HN 0.846 nan 8.290 nan 0.000 0.554 118 Q N -0.137 119.705 119.800 0.070 0.000 2.337 118 Q HA 0.470 4.796 4.340 -0.024 0.000 0.270 118 Q C -0.330 175.739 176.000 0.115 0.000 1.002 118 Q CA -0.192 55.656 55.803 0.075 0.000 0.888 118 Q CB 0.776 29.555 28.738 0.069 0.000 1.222 118 Q HN 0.564 nan 8.270 nan 0.000 0.400 119 V N 3.748 123.730 119.914 0.113 0.000 2.448 119 V HA 0.433 4.538 4.120 -0.024 0.000 0.295 119 V C -0.052 176.130 176.094 0.147 0.000 1.025 119 V CA -0.586 61.816 62.300 0.170 0.000 0.859 119 V CB 1.740 33.650 31.823 0.145 0.000 0.988 119 V HN 0.968 nan 8.190 nan 0.000 0.431 120 T N 0.583 115.238 114.554 0.169 0.000 2.887 120 T HA 0.522 4.857 4.350 -0.024 0.000 0.288 120 T C -0.387 174.434 174.700 0.201 0.000 1.021 120 T CA -0.728 61.470 62.100 0.163 0.000 1.000 120 T CB 1.889 70.858 68.868 0.169 0.000 1.034 120 T HN 0.701 nan 8.240 nan 0.000 0.467 121 E N 2.009 122.309 120.200 0.167 0.000 2.081 121 E HA 0.058 4.393 4.350 -0.024 0.000 0.270 121 E C -0.370 176.349 176.600 0.199 0.000 1.180 121 E CA -0.393 56.109 56.400 0.169 0.000 0.926 121 E CB 0.166 29.932 29.700 0.111 0.000 1.035 121 E HN 0.734 nan 8.360 nan 0.000 0.418 122 Y N 5.149 125.529 120.300 0.132 0.000 2.243 122 Y HA 0.059 4.594 4.550 -0.025 0.000 0.293 122 Y C 1.483 177.453 175.900 0.117 0.000 1.124 122 Y CA 1.664 59.850 58.100 0.143 0.000 1.159 122 Y CB 0.089 38.689 38.460 0.233 0.000 1.008 122 Y HN 0.844 nan 8.280 nan 0.000 0.527 123 G N 0.050 108.925 108.800 0.124 0.000 2.650 123 G HA2 -0.362 3.584 3.960 -0.024 0.000 0.264 123 G HA3 -0.362 3.584 3.960 -0.024 0.000 0.264 123 G C -0.175 174.767 174.900 0.070 0.000 1.263 123 G CA -0.065 45.077 45.100 0.069 0.000 0.960 123 G HN 0.420 nan 8.290 nan 0.000 0.548 124 F N 2.003 121.912 119.950 -0.068 0.000 2.484 124 F HA 0.681 5.193 4.527 -0.025 0.000 0.360 124 F C 0.068 175.847 175.800 -0.035 0.000 1.101 124 F CA -0.109 57.861 58.000 -0.051 0.000 1.251 124 F CB 1.097 40.059 39.000 -0.065 0.000 1.132 124 F HN 0.776 nan 8.300 nan 0.000 0.570 125 L N 6.742 127.181 121.223 -1.307 0.000 2.588 125 L HA 0.314 4.640 4.340 -0.024 0.000 0.263 125 L C -1.538 174.707 176.870 -1.042 0.000 0.935 125 L CA -0.523 53.695 54.840 -1.036 0.000 0.891 125 L CB 1.482 43.169 42.059 -0.621 0.000 1.318 125 L HN 0.676 nan 8.230 nan 0.000 0.409 126 N N 4.621 122.864 118.700 -0.762 0.000 2.415 126 N HA 0.194 4.919 4.740 -0.024 0.000 0.250 126 N C -1.300 174.038 175.510 -0.287 0.000 1.127 126 N CA -0.224 52.614 53.050 -0.354 0.000 0.945 126 N CB 0.631 39.056 38.487 -0.104 0.000 1.196 126 N HN 0.686 nan 8.380 nan 0.000 0.499 127 L N 3.828 124.900 121.223 -0.251 0.000 2.262 127 L HA 0.428 4.753 4.340 -0.024 0.000 0.288 127 L C 1.096 177.893 176.870 -0.122 0.000 1.035 127 L CA 0.272 54.983 54.840 -0.215 0.000 0.820 127 L CB 0.690 42.616 42.059 -0.221 0.000 1.204 127 L HN 0.716 nan 8.230 nan 0.000 0.424 128 G N 3.314 112.052 108.800 -0.103 0.000 2.198 128 G HA2 -0.083 3.863 3.960 -0.024 0.000 0.260 128 G HA3 -0.083 3.863 3.960 -0.024 0.000 0.260 128 G C 0.978 175.853 174.900 -0.043 0.000 1.025 128 G CA 0.436 45.498 45.100 -0.063 0.000 0.769 128 G HN 1.979 nan 8.290 nan 0.000 0.507 129 G N -2.742 106.030 108.800 -0.047 0.000 2.157 129 G HA2 -0.006 3.940 3.960 -0.024 0.000 0.248 129 G HA3 -0.006 3.940 3.960 -0.024 0.000 0.248 129 G C 0.202 175.095 174.900 -0.013 0.000 0.979 129 G CA 0.760 45.847 45.100 -0.021 0.000 0.650 129 G HN 1.722 nan 8.290 nan 0.000 0.529 130 T N 2.430 116.965 114.554 -0.031 0.000 2.791 130 T HA 0.548 4.883 4.350 -0.024 0.000 0.288 130 T C -2.670 172.018 174.700 -0.021 0.000 0.999 130 T CA -1.114 60.978 62.100 -0.013 0.000 0.952 130 T CB 2.575 71.433 68.868 -0.017 0.000 0.938 130 T HN 0.005 nan 8.240 nan 0.000 0.444 131 P HA 0.167 nan 4.420 nan 0.000 0.260 131 P C -0.551 176.794 177.300 0.074 0.000 1.185 131 P CA 0.274 63.476 63.100 0.170 0.000 0.763 131 P CB 0.265 32.139 31.700 0.289 0.000 0.776 132 T N 3.620 118.139 114.554 -0.058 0.000 2.909 132 T HA 0.449 4.785 4.350 -0.024 0.000 0.299 132 T C -0.363 174.331 174.700 -0.011 0.000 1.073 132 T CA -0.872 61.201 62.100 -0.045 0.000 0.999 132 T CB 1.990 70.789 68.868 -0.115 0.000 1.098 132 T HN 0.170 nan 8.240 nan 0.000 0.477 133 K N 0.745 121.180 120.400 0.059 0.000 2.346 133 K HA 0.640 4.945 4.320 -0.024 0.000 0.238 133 K C -0.250 176.407 176.600 0.095 0.000 1.039 133 K CA -1.142 55.206 56.287 0.101 0.000 0.861 133 K CB 1.437 34.019 32.500 0.136 0.000 1.278 133 K HN 0.551 nan 8.250 nan 0.000 0.460 134 R N 0.373 120.943 120.500 0.117 0.000 3.422 134 R HA -0.148 4.178 4.340 -0.024 0.000 0.267 134 R C -0.415 175.974 176.300 0.150 0.000 1.074 134 R CA 0.419 56.601 56.100 0.136 0.000 0.718 134 R CB -1.474 28.922 30.300 0.161 0.000 1.157 134 R HN 0.441 nan 8.270 nan 0.000 0.440 135 M N 1.123 120.816 119.600 0.155 0.000 2.249 135 M HA 0.344 4.809 4.480 -0.024 0.000 0.351 135 M C 0.427 176.901 176.300 0.291 0.000 1.180 135 M CA -0.078 55.349 55.300 0.212 0.000 1.127 135 M CB 0.966 33.681 32.600 0.193 0.000 1.546 135 M HN 0.133 nan 8.290 nan 0.000 0.461 136 L N 3.714 125.118 121.223 0.300 0.000 2.329 136 L HA 0.605 4.930 4.340 -0.024 0.000 0.279 136 L C -0.218 176.786 176.870 0.224 0.000 1.014 136 L CA -0.436 54.581 54.840 0.294 0.000 0.814 136 L CB 1.914 44.152 42.059 0.299 0.000 1.257 136 L HN 0.607 nan 8.230 nan 0.000 0.424 137 M N 4.051 123.722 119.600 0.118 0.000 2.465 137 M HA 0.504 4.970 4.480 -0.024 0.000 0.316 137 M C -1.845 174.343 176.300 -0.187 0.000 1.121 137 M CA -0.459 54.626 55.300 -0.358 0.000 0.934 137 M CB 2.009 34.362 32.600 -0.411 0.000 1.692 137 M HN 0.501 nan 8.290 nan 0.000 0.444 138 Y N 0.875 121.041 120.300 -0.224 0.000 2.562 138 Y HA 0.518 5.053 4.550 -0.025 0.000 0.345 138 Y C -1.245 174.590 175.900 -0.110 0.000 1.045 138 Y CA -1.390 56.652 58.100 -0.096 0.000 1.028 138 Y CB 0.718 39.163 38.460 -0.024 0.000 1.297 138 Y HN 0.673 nan 8.280 nan 0.000 0.463 139 N N 1.938 120.699 118.700 0.102 0.000 2.439 139 N HA 0.588 5.313 4.740 -0.024 0.000 0.249 139 N C -1.846 173.796 175.510 0.219 0.000 1.003 139 N CA -0.241 52.849 53.050 0.066 0.000 0.942 139 N CB 0.951 39.456 38.487 0.030 0.000 1.115 139 N HN 0.588 nan 8.380 nan 0.000 0.505 140 F N 3.153 123.126 119.950 0.038 0.000 2.725 140 F HA 0.292 4.805 4.527 -0.023 0.000 0.311 140 F C -2.704 173.100 175.800 0.006 0.000 1.121 140 F CA -1.727 56.305 58.000 0.053 0.000 0.978 140 F CB 1.780 40.827 39.000 0.079 0.000 1.274 140 F HN 0.285 nan 8.300 nan 0.000 0.440 141 P HA 0.175 nan 4.420 nan 0.000 0.260 141 P C -0.366 176.915 177.300 -0.031 0.000 1.651 141 P CA 0.102 62.956 63.100 -0.410 0.000 1.139 141 P CB 0.171 31.554 31.700 -0.528 0.000 1.756 142 T N 1.800 116.438 114.554 0.140 0.000 2.824 142 T HA 0.546 4.882 4.350 -0.024 0.000 0.277 142 T C 0.374 175.115 174.700 0.068 0.000 0.975 142 T CA -0.724 61.469 62.100 0.155 0.000 0.966 142 T CB 1.248 70.169 68.868 0.088 0.000 1.054 142 T HN 0.160 nan 8.240 nan 0.000 0.533 143 R N -0.523 120.000 120.500 0.039 0.000 2.836 143 R HA 0.717 5.043 4.340 -0.024 0.000 0.269 143 R C -0.313 176.063 176.300 0.126 0.000 1.010 143 R CA -0.941 55.209 56.100 0.083 0.000 0.930 143 R CB 1.580 31.958 30.300 0.130 0.000 1.218 143 R HN 0.950 nan 8.270 nan 0.000 0.473 144 A N 0.027 122.930 122.820 0.138 0.000 2.507 144 A HA 0.412 4.718 4.320 -0.024 0.000 0.235 144 A C 1.227 178.937 177.584 0.211 0.000 1.070 144 A CA 1.213 53.331 52.037 0.135 0.000 0.768 144 A CB -0.420 18.632 19.000 0.086 0.000 1.011 144 A HN 1.021 nan 8.150 nan 0.000 0.502 145 G N 0.191 109.096 108.800 0.174 0.000 2.217 145 G HA2 -0.273 3.672 3.960 -0.024 0.000 0.246 145 G HA3 -0.273 3.672 3.960 -0.024 0.000 0.246 145 G C 0.683 175.744 174.900 0.269 0.000 0.990 145 G CA 0.736 45.972 45.100 0.228 0.000 0.627 145 G HN 0.792 nan 8.290 nan 0.000 0.522 146 Q N -0.531 119.357 119.800 0.148 0.000 2.360 146 Q HA 0.261 4.587 4.340 -0.024 0.000 0.202 146 Q C 1.031 177.147 176.000 0.194 0.000 0.915 146 Q CA 0.271 56.055 55.803 -0.032 0.000 0.943 146 Q CB 0.588 29.133 28.738 -0.322 0.000 1.064 146 Q HN 0.587 nan 8.270 nan 0.000 0.511 147 C N 0.875 120.396 119.300 0.367 0.000 2.653 147 C HA 0.317 4.763 4.460 -0.024 0.000 0.421 147 C C 1.696 176.953 174.990 0.445 0.000 1.334 147 C CA 0.950 60.276 59.018 0.513 0.000 1.885 147 C CB -0.127 28.034 27.740 0.702 0.000 2.645 147 C HN 0.866 nan 8.230 nan 0.000 0.601 148 G N 2.483 111.488 108.800 0.341 0.000 2.234 148 G HA2 -0.113 3.832 3.960 -0.024 0.000 0.235 148 G HA3 -0.113 3.832 3.960 -0.024 0.000 0.235 148 G C 0.480 175.473 174.900 0.155 0.000 0.997 148 G CA 0.084 45.325 45.100 0.235 0.000 0.623 148 G HN 1.285 nan 8.290 nan 0.000 0.514 149 G N -0.143 108.745 108.800 0.147 0.000 2.414 149 G HA2 0.492 4.437 3.960 -0.024 0.000 0.236 149 G HA3 0.492 4.437 3.960 -0.024 0.000 0.236 149 G C 0.225 175.149 174.900 0.039 0.000 1.293 149 G CA 0.553 45.669 45.100 0.027 0.000 0.869 149 G HN 1.074 nan 8.290 nan 0.000 0.556 150 V N 3.452 123.350 119.914 -0.027 0.000 2.406 150 V HA 0.197 4.302 4.120 -0.024 0.000 0.272 150 V C 0.269 176.342 176.094 -0.034 0.000 1.043 150 V CA -0.674 61.618 62.300 -0.013 0.000 0.915 150 V CB 1.130 32.931 31.823 -0.037 0.000 0.988 150 V HN 0.618 nan 8.190 nan 0.000 0.466 151 L N 7.527 128.742 121.223 -0.012 0.000 2.265 151 L HA 0.626 4.952 4.340 -0.024 0.000 0.288 151 L C -0.233 176.632 176.870 -0.009 0.000 1.058 151 L CA 0.724 55.521 54.840 -0.071 0.000 0.809 151 L CB 0.518 42.529 42.059 -0.082 0.000 1.179 151 L HN 0.653 nan 8.230 nan 0.000 0.429 152 M N 3.604 123.202 119.600 -0.003 0.000 2.593 152 M HA 0.609 5.075 4.480 -0.024 0.000 0.290 152 M C -0.477 175.848 176.300 0.042 0.000 1.244 152 M CA -0.562 54.783 55.300 0.076 0.000 0.857 152 M CB 2.558 35.278 32.600 0.200 0.000 1.738 152 M HN 0.649 nan 8.290 nan 0.000 0.461 153 S N -0.904 114.797 115.700 0.002 0.000 2.732 153 S HA 0.584 5.039 4.470 -0.024 0.000 0.293 153 S C -0.660 173.805 174.600 -0.225 0.000 1.159 153 S CA -0.869 57.299 58.200 -0.054 0.000 0.847 153 S CB 1.443 64.610 63.200 -0.055 0.000 1.169 153 S HN 0.624 nan 8.310 nan 0.000 0.501 154 T N 1.750 116.180 114.554 -0.208 0.000 2.778 154 T HA 0.413 4.748 4.350 -0.024 0.000 0.282 154 T C 1.470 175.808 174.700 -0.603 0.000 0.983 154 T CA 1.102 62.995 62.100 -0.346 0.000 1.193 154 T CB -0.670 68.111 68.868 -0.145 0.000 0.938 154 T HN 1.867 nan 8.240 nan 0.000 0.523 155 G N 3.238 111.247 108.800 -1.318 0.000 2.166 155 G HA2 -0.283 3.662 3.960 -0.024 0.000 0.260 155 G HA3 -0.283 3.662 3.960 -0.024 0.000 0.260 155 G C -0.056 174.575 174.900 -0.449 0.000 0.986 155 G CA 0.348 44.921 45.100 -0.878 0.000 0.683 155 G HN 0.709 nan 8.290 nan 0.000 0.527 156 K N -0.642 119.412 120.400 -0.578 0.000 2.482 156 K HA 0.587 4.892 4.320 -0.024 0.000 0.251 156 K C -0.782 175.870 176.600 0.087 0.000 0.936 156 K CA -0.931 55.312 56.287 -0.073 0.000 0.791 156 K CB 3.178 35.643 32.500 -0.059 0.000 1.213 156 K HN 0.003 nan 8.250 nan 0.000 0.428 157 V N 5.463 125.493 119.914 0.194 0.000 2.318 157 V HA 0.138 4.243 4.120 -0.024 0.000 0.271 157 V C 1.079 177.239 176.094 0.109 0.000 1.030 157 V CA -0.399 61.998 62.300 0.162 0.000 0.844 157 V CB 0.582 32.495 31.823 0.149 0.000 1.015 157 V HN 0.728 nan 8.190 nan 0.000 0.460 158 L N 3.523 124.797 121.223 0.083 0.000 2.162 158 L HA 0.467 4.793 4.340 -0.024 0.000 0.205 158 L C 1.102 178.034 176.870 0.102 0.000 1.086 158 L CA 1.046 55.934 54.840 0.080 0.000 0.778 158 L CB -0.442 41.657 42.059 0.067 0.000 0.928 158 L HN 0.732 nan 8.230 nan 0.000 0.446 159 G N -0.172 108.693 108.800 0.108 0.000 2.428 159 G HA2 0.455 4.400 3.960 -0.024 0.000 0.304 159 G HA3 0.455 4.400 3.960 -0.024 0.000 0.304 159 G C -1.772 173.208 174.900 0.134 0.000 1.303 159 G CA -0.565 44.620 45.100 0.140 0.000 0.825 159 G HN -0.149 nan 8.290 nan 0.000 0.484 160 I N 0.825 121.490 120.570 0.158 0.000 2.465 160 I HA 0.299 4.454 4.170 -0.024 0.000 0.291 160 I C -0.251 175.990 176.117 0.207 0.000 1.014 160 I CA -0.737 60.657 61.300 0.156 0.000 1.093 160 I CB 1.433 39.507 38.000 0.123 0.000 1.267 160 I HN 0.703 nan 8.210 nan 0.000 0.431 161 H N 5.574 124.738 119.070 0.158 0.000 2.929 161 H HA 0.255 4.796 4.556 -0.025 0.000 0.317 161 H C 0.627 176.095 175.328 0.233 0.000 1.031 161 H CA 0.394 56.573 56.048 0.219 0.000 1.466 161 H CB 0.935 30.802 29.762 0.177 0.000 1.482 161 H HN 0.386 nan 8.280 nan 0.000 0.561 162 V N 1.622 121.403 119.914 -0.222 0.000 3.426 162 V HA 0.583 4.689 4.120 -0.024 0.000 0.279 162 V C 0.759 176.815 176.094 -0.063 0.000 1.544 162 V CA 0.551 62.872 62.300 0.034 0.000 1.017 162 V CB 0.203 32.094 31.823 0.113 0.000 0.821 162 V HN 0.869 nan 8.190 nan 0.000 0.432 163 G N -1.535 107.069 108.800 -0.327 0.000 2.550 163 G HA2 0.750 4.696 3.960 -0.024 0.000 0.293 163 G HA3 0.750 4.696 3.960 -0.024 0.000 0.293 163 G C -0.573 174.351 174.900 0.041 0.000 1.402 163 G CA 0.105 45.149 45.100 -0.093 0.000 0.784 163 G HN 1.317 nan 8.290 nan 0.000 0.482 164 G N -0.900 107.994 108.800 0.157 0.000 2.316 164 G HA2 0.544 4.489 3.960 -0.024 0.000 0.296 164 G HA3 0.544 4.489 3.960 -0.024 0.000 0.296 164 G C -2.162 172.813 174.900 0.126 0.000 1.399 164 G CA -0.406 44.818 45.100 0.206 0.000 0.833 164 G HN 1.192 nan 8.290 nan 0.000 0.565 165 N N -1.226 117.525 118.700 0.085 0.000 3.997 165 N HA 0.585 5.310 4.740 -0.024 0.000 0.209 165 N C 0.558 176.063 175.510 -0.008 0.000 1.108 165 N CA 1.193 54.261 53.050 0.031 0.000 1.020 165 N CB 1.589 40.100 38.487 0.040 0.000 1.628 165 N HN 2.232 nan 8.380 nan 0.000 0.588 166 G N 1.651 110.408 108.800 -0.072 0.000 2.543 166 G HA2 -0.290 3.655 3.960 -0.024 0.000 0.286 166 G HA3 -0.290 3.655 3.960 -0.024 0.000 0.286 166 G C -0.117 174.568 174.900 -0.358 0.000 1.153 166 G CA 0.316 45.351 45.100 -0.110 0.000 0.968 166 G HN 0.746 nan 8.290 nan 0.000 0.544 167 H N 1.659 120.689 119.070 -0.067 0.000 2.475 167 H HA 0.378 4.919 4.556 -0.024 0.000 0.276 167 H C 0.593 175.847 175.328 -0.123 0.000 1.126 167 H CA 0.212 56.196 56.048 -0.105 0.000 1.023 167 H CB 0.640 30.331 29.762 -0.117 0.000 1.669 167 H HN 0.442 nan 8.280 nan 0.000 0.573 168 Q N 0.438 120.183 119.800 -0.092 0.000 2.377 168 Q HA 0.584 4.910 4.340 -0.024 0.000 0.271 168 Q C -0.218 175.532 176.000 -0.417 0.000 1.077 168 Q CA -0.940 54.669 55.803 -0.323 0.000 0.820 168 Q CB 3.105 31.576 28.738 -0.445 0.000 1.347 168 Q HN 0.389 nan 8.270 nan 0.000 0.444 169 G N 0.906 109.246 108.800 -0.768 0.000 2.574 169 G HA2 0.766 4.711 3.960 -0.024 0.000 0.299 169 G HA3 0.766 4.711 3.960 -0.024 0.000 0.299 169 G C -1.614 172.450 174.900 -1.393 0.000 1.298 169 G CA -0.375 44.364 45.100 -0.601 0.000 0.952 169 G HN 0.392 nan 8.290 nan 0.000 0.477 170 F N -0.043 119.613 119.950 -0.491 0.000 2.578 170 F HA 0.670 5.182 4.527 -0.025 0.000 0.311 170 F C 0.358 176.073 175.800 -0.141 0.000 1.094 170 F CA -0.728 57.035 58.000 -0.395 0.000 0.923 170 F CB 2.879 41.727 39.000 -0.253 0.000 1.230 170 F HN 0.371 nan 8.300 nan 0.000 0.450 171 S N 0.908 116.776 115.700 0.279 0.000 2.568 171 S HA 0.824 5.280 4.470 -0.024 0.000 0.302 171 S C -0.674 174.059 174.600 0.221 0.000 1.082 171 S CA -0.756 57.620 58.200 0.294 0.000 1.009 171 S CB 1.843 65.284 63.200 0.402 0.000 1.069 171 S HN 0.748 nan 8.310 nan 0.000 0.500 172 A N 1.802 124.725 122.820 0.172 0.000 2.320 172 A HA 0.693 4.999 4.320 -0.024 0.000 0.287 172 A C 0.424 178.121 177.584 0.188 0.000 1.181 172 A CA -0.524 51.609 52.037 0.159 0.000 0.831 172 A CB -0.088 18.984 19.000 0.120 0.000 1.102 172 A HN 1.054 nan 8.150 nan 0.000 0.513 173 A N 2.045 124.979 122.820 0.190 0.000 2.546 173 A HA 0.384 4.689 4.320 -0.024 0.000 0.243 173 A C -0.039 177.658 177.584 0.188 0.000 1.063 173 A CA -0.024 52.113 52.037 0.166 0.000 0.757 173 A CB -0.232 18.846 19.000 0.130 0.000 0.991 173 A HN 1.222 nan 8.150 nan 0.000 0.503 174 L N 4.572 125.883 121.223 0.146 0.000 2.287 174 L HA 0.406 4.732 4.340 -0.024 0.000 0.280 174 L C -0.431 176.445 176.870 0.010 0.000 1.055 174 L CA 0.159 55.110 54.840 0.186 0.000 0.863 174 L CB 0.029 42.205 42.059 0.196 0.000 1.245 174 L HN 0.612 nan 8.230 nan 0.000 0.432 175 L N 4.028 125.021 121.223 -0.382 0.000 2.357 175 L HA 0.344 4.669 4.340 -0.024 0.000 0.273 175 L C 1.544 178.166 176.870 -0.412 0.000 1.080 175 L CA -0.521 53.978 54.840 -0.569 0.000 0.803 175 L CB 1.213 42.672 42.059 -0.999 0.000 1.174 175 L HN 0.587 nan 8.230 nan 0.000 0.443 176 K N 1.543 121.850 120.400 -0.156 0.000 2.074 176 K HA -0.213 4.092 4.320 -0.024 0.000 0.209 176 K C 1.924 178.518 176.600 -0.010 0.000 1.048 176 K CA 1.770 58.053 56.287 -0.007 0.000 0.926 176 K CB -0.068 32.433 32.500 0.002 0.000 0.713 176 K HN 0.787 nan 8.250 nan 0.000 0.444 177 H N -1.651 117.345 119.070 -0.123 0.000 2.559 177 H HA -0.096 4.445 4.556 -0.024 0.000 0.273 177 H C 0.901 176.215 175.328 -0.023 0.000 1.000 177 H CA 0.551 56.554 56.048 -0.074 0.000 1.195 177 H CB -0.155 29.565 29.762 -0.069 0.000 1.368 177 H HN 0.227 nan 8.280 nan 0.000 0.592 178 Y N 0.610 120.567 120.300 -0.573 0.000 2.509 178 Y HA -0.011 4.523 4.550 -0.027 0.000 0.293 178 Y C 0.783 176.125 175.900 -0.931 0.000 1.133 178 Y CA 0.099 57.749 58.100 -0.751 0.000 1.283 178 Y CB -0.394 37.528 38.460 -0.897 0.000 1.001 178 Y HN 0.146 nan 8.280 nan 0.000 0.555 179 F N 0.007 119.926 119.950 -0.052 0.000 2.855 179 F HA 0.274 4.779 4.527 -0.037 0.000 0.317 179 F C -0.152 175.516 175.800 -0.220 0.000 1.169 179 F CA -0.561 57.348 58.000 -0.153 0.000 1.299 179 F CB -0.233 38.677 39.000 -0.150 0.000 0.962 179 F HN -0.158 nan 8.300 nan 0.000 0.506 180 N N 0.000 118.664 118.700 -0.059 0.000 1.763 180 N HA 0.000 4.725 4.740 -0.024 0.000 0.220 180 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 180 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667