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 3gnn_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIDAVSPLFA DISREYGAAF DAAIARNVAD ALAEDVGSGD QXXXXXXXXA DATA SEQUENCE PRRARVIVRE DAVLCGVPWF DAVVRAVDPS IEVDWRHREG DRMSADSTVC DATA SEQUENCE ELRGPARALL TAERNALNFL QLLSGVASAT RQYVDRIADT RARILDTRKT DATA SEQUENCE LPGLRLAQKY AVRVGGGAXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXVQIE VETLDQLRTA LAHGARSVLL DNFTLDMMRD AVRVTEGRAV DATA SEQUENCE LEVSGGVNFD TVRAIAETGV DRISIGALTK DVRATDYSMR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.670 174.700 -0.050 0.000 1.109 2 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 I N 2.622 123.127 120.570 -0.109 0.000 2.472 3 I HA 0.326 4.503 4.170 0.012 0.000 0.290 3 I C 0.723 176.783 176.117 -0.094 0.000 1.016 3 I CA -0.768 60.462 61.300 -0.115 0.000 1.348 3 I CB 1.252 39.131 38.000 -0.202 0.000 1.417 3 I HN 0.818 nan 8.210 nan 0.000 0.521 4 D N 4.863 125.242 120.400 -0.035 0.000 2.493 4 D HA 0.294 4.941 4.640 0.012 0.000 0.240 4 D C 0.878 177.109 176.300 -0.116 0.000 1.142 4 D CA 1.225 55.221 54.000 -0.006 0.000 0.872 4 D CB 0.590 41.449 40.800 0.098 0.000 1.173 4 D HN 0.750 nan 8.370 nan 0.000 0.467 5 A N 1.864 124.612 122.820 -0.120 0.000 3.553 5 A HA -0.193 4.134 4.320 0.012 0.000 0.261 5 A C 0.591 178.023 177.584 -0.253 0.000 1.096 5 A CA 0.811 52.715 52.037 -0.221 0.000 1.308 5 A CB -2.112 16.594 19.000 -0.489 0.000 1.084 5 A HN 0.511 nan 8.150 nan 0.000 0.914 6 V N 1.707 121.499 119.914 -0.203 0.000 2.614 6 V HA 0.461 4.589 4.120 0.012 0.000 0.291 6 V C 1.290 177.391 176.094 0.012 0.000 1.049 6 V CA 0.558 62.791 62.300 -0.113 0.000 1.038 6 V CB 1.466 33.160 31.823 -0.215 0.000 0.980 6 V HN 1.002 nan 8.190 nan 0.000 0.481 7 S N 6.558 122.329 115.700 0.118 0.000 2.558 7 S HA 0.102 4.579 4.470 0.012 0.000 0.288 7 S C -0.928 173.766 174.600 0.156 0.000 1.318 7 S CA -0.709 57.559 58.200 0.113 0.000 1.056 7 S CB 0.733 63.980 63.200 0.078 0.000 0.853 7 S HN 0.694 nan 8.310 nan 0.000 0.505 8 P HA -0.065 nan 4.420 nan 0.000 0.222 8 P C 1.302 178.684 177.300 0.135 0.000 1.147 8 P CA 0.972 64.137 63.100 0.108 0.000 0.790 8 P CB -0.096 31.640 31.700 0.060 0.000 0.780 9 L N -2.283 119.001 121.223 0.103 0.000 2.353 9 L HA -0.123 4.225 4.340 0.012 0.000 0.220 9 L C 2.405 179.386 176.870 0.184 0.000 1.133 9 L CA 0.756 55.637 54.840 0.067 0.000 0.798 9 L CB -0.954 41.071 42.059 -0.056 0.000 0.922 9 L HN -0.107 nan 8.230 nan 0.000 0.445 10 F N 1.211 121.297 119.950 0.228 0.000 2.120 10 F HA -0.351 4.182 4.527 0.011 0.000 0.300 10 F C 2.460 178.411 175.800 0.250 0.000 1.095 10 F CA 1.543 59.787 58.000 0.406 0.000 1.249 10 F CB -0.138 39.069 39.000 0.345 0.000 0.995 10 F HN 0.062 nan 8.300 nan 0.000 0.480 11 A N -0.149 122.851 122.820 0.301 0.000 1.883 11 A HA -0.231 4.096 4.320 0.012 0.000 0.217 11 A C 2.018 179.630 177.584 0.047 0.000 1.186 11 A CA 2.069 54.209 52.037 0.171 0.000 0.624 11 A CB -1.113 17.977 19.000 0.150 0.000 0.822 11 A HN 0.438 nan 8.150 nan 0.000 0.444 12 D N 0.008 120.423 120.400 0.024 0.000 2.087 12 D HA -0.150 4.497 4.640 0.012 0.000 0.192 12 D C 1.923 178.173 176.300 -0.083 0.000 0.993 12 D CA 1.290 55.277 54.000 -0.023 0.000 0.828 12 D CB -0.282 40.506 40.800 -0.020 0.000 0.968 12 D HN 0.313 nan 8.370 nan 0.000 0.448 13 I N 0.445 120.916 120.570 -0.165 0.000 2.226 13 I HA -0.199 3.979 4.170 0.012 0.000 0.245 13 I C 2.460 178.323 176.117 -0.423 0.000 1.100 13 I CA 0.923 62.018 61.300 -0.341 0.000 1.374 13 I CB -1.112 36.475 38.000 -0.688 0.000 1.057 13 I HN -0.053 nan 8.210 nan 0.000 0.413 14 S N 0.196 115.657 115.700 -0.400 0.000 2.399 14 S HA -0.214 4.263 4.470 0.012 0.000 0.231 14 S C 2.416 177.001 174.600 -0.024 0.000 1.022 14 S CA 1.860 59.980 58.200 -0.134 0.000 0.983 14 S CB -0.186 63.008 63.200 -0.009 0.000 0.803 14 S HN 0.578 nan 8.310 nan 0.000 0.480 15 R N 0.900 121.377 120.500 -0.039 0.000 2.075 15 R HA 0.212 4.559 4.340 0.012 0.000 0.226 15 R C 1.955 178.217 176.300 -0.064 0.000 1.114 15 R CA 1.609 57.693 56.100 -0.026 0.000 0.972 15 R CB -1.362 28.924 30.300 -0.022 0.000 0.869 15 R HN 0.705 nan 8.270 nan 0.000 0.437 16 E N -1.133 119.010 120.200 -0.094 0.000 2.085 16 E HA -0.178 4.179 4.350 0.012 0.000 0.194 16 E C 1.178 177.551 176.600 -0.377 0.000 0.994 16 E CA 1.770 58.040 56.400 -0.215 0.000 0.801 16 E CB -0.081 29.513 29.700 -0.177 0.000 0.743 16 E HN 0.781 nan 8.360 nan 0.000 0.453 17 Y N -1.051 119.182 120.300 -0.112 0.000 2.442 17 Y HA 0.238 4.795 4.550 0.012 0.000 0.250 17 Y C 1.248 177.140 175.900 -0.013 0.000 1.113 17 Y CA 0.162 58.224 58.100 -0.064 0.000 1.273 17 Y CB 1.053 39.462 38.460 -0.085 0.000 1.138 17 Y HN 0.218 nan 8.280 nan 0.000 0.522 18 G N 1.313 110.171 108.800 0.097 0.000 2.574 18 G HA2 -0.399 3.569 3.960 0.012 0.000 0.286 18 G HA3 -0.399 3.569 3.960 0.012 0.000 0.286 18 G C 1.339 176.311 174.900 0.119 0.000 1.212 18 G CA 0.391 45.540 45.100 0.081 0.000 0.979 18 G HN 0.572 nan 8.290 nan 0.000 0.557 19 A N -0.237 122.634 122.820 0.085 0.000 2.178 19 A HA 0.382 4.709 4.320 0.012 0.000 0.218 19 A C 2.829 180.467 177.584 0.091 0.000 1.157 19 A CA 2.696 54.777 52.037 0.073 0.000 0.689 19 A CB -0.792 18.235 19.000 0.045 0.000 0.787 19 A HN 2.222 nan 8.150 nan 0.000 0.465 20 A N -0.959 121.941 122.820 0.134 0.000 1.969 20 A HA 0.040 4.368 4.320 0.012 0.000 0.218 20 A C 1.878 179.563 177.584 0.169 0.000 1.169 20 A CA 1.349 53.472 52.037 0.144 0.000 0.635 20 A CB -0.590 18.521 19.000 0.186 0.000 0.810 20 A HN 0.538 nan 8.150 nan 0.000 0.445 21 F N 1.615 121.557 119.950 -0.013 0.000 2.051 21 F HA -0.169 4.364 4.527 0.010 0.000 0.296 21 F C 1.746 177.465 175.800 -0.135 0.000 1.122 21 F CA 1.955 59.890 58.000 -0.108 0.000 1.201 21 F CB -0.667 38.240 39.000 -0.156 0.000 0.978 21 F HN 0.260 nan 8.300 nan 0.000 0.472 22 D N 0.193 120.505 120.400 -0.145 0.000 2.158 22 D HA -0.179 4.468 4.640 0.012 0.000 0.197 22 D C 2.300 178.506 176.300 -0.157 0.000 0.995 22 D CA 1.510 55.380 54.000 -0.216 0.000 0.846 22 D CB -0.643 40.101 40.800 -0.094 0.000 0.941 22 D HN 0.364 nan 8.370 nan 0.000 0.456 23 A N 0.688 123.470 122.820 -0.063 0.000 1.898 23 A HA 0.055 4.382 4.320 0.012 0.000 0.216 23 A C 2.293 179.852 177.584 -0.041 0.000 1.181 23 A CA 1.952 53.967 52.037 -0.036 0.000 0.620 23 A CB -0.670 18.335 19.000 0.008 0.000 0.819 23 A HN 0.229 nan 8.150 nan 0.000 0.442 24 A N 0.132 122.938 122.820 -0.024 0.000 1.858 24 A HA -0.082 4.245 4.320 0.012 0.000 0.216 24 A C 2.123 179.682 177.584 -0.041 0.000 1.190 24 A CA 1.531 53.579 52.037 0.018 0.000 0.617 24 A CB -0.661 18.400 19.000 0.103 0.000 0.827 24 A HN 0.474 nan 8.150 nan 0.000 0.443 25 I N -0.101 120.315 120.570 -0.257 0.000 2.163 25 I HA -0.315 3.862 4.170 0.012 0.000 0.243 25 I C 2.955 178.902 176.117 -0.283 0.000 1.085 25 I CA 1.172 62.184 61.300 -0.480 0.000 1.347 25 I CB -0.352 37.086 38.000 -0.936 0.000 1.044 25 I HN 0.363 nan 8.210 nan 0.000 0.408 26 A N 0.642 123.328 122.820 -0.224 0.000 1.978 26 A HA -0.255 4.073 4.320 0.012 0.000 0.220 26 A C 2.435 179.980 177.584 -0.065 0.000 1.170 26 A CA 1.919 53.870 52.037 -0.142 0.000 0.636 26 A CB -0.660 18.271 19.000 -0.115 0.000 0.810 26 A HN 0.454 nan 8.150 nan 0.000 0.448 27 R N -0.165 120.320 120.500 -0.025 0.000 2.093 27 R HA -0.054 4.293 4.340 0.012 0.000 0.224 27 R C 1.749 178.092 176.300 0.072 0.000 1.101 27 R CA 1.432 57.547 56.100 0.025 0.000 0.979 27 R CB -0.462 29.860 30.300 0.036 0.000 0.877 27 R HN 0.677 nan 8.270 nan 0.000 0.441 28 N N -0.060 118.709 118.700 0.115 0.000 2.120 28 N HA -0.152 4.595 4.740 0.012 0.000 0.188 28 N C 1.760 177.390 175.510 0.201 0.000 1.024 28 N CA 1.358 54.551 53.050 0.238 0.000 0.852 28 N CB 0.014 38.743 38.487 0.403 0.000 1.003 28 N HN -0.021 nan 8.380 nan 0.000 0.424 29 V N 1.524 121.452 119.914 0.023 0.000 2.255 29 V HA -0.272 3.855 4.120 0.012 0.000 0.247 29 V C 2.422 178.539 176.094 0.040 0.000 1.051 29 V CA 2.075 64.369 62.300 -0.010 0.000 1.018 29 V CB -0.950 30.809 31.823 -0.107 0.000 0.641 29 V HN 0.373 nan 8.190 nan 0.000 0.445 30 A N -0.239 122.594 122.820 0.021 0.000 1.940 30 A HA -0.274 4.053 4.320 0.012 0.000 0.219 30 A C 1.965 179.578 177.584 0.048 0.000 1.176 30 A CA 2.139 54.190 52.037 0.023 0.000 0.631 30 A CB -0.666 18.341 19.000 0.012 0.000 0.814 30 A HN 0.578 nan 8.150 nan 0.000 0.446 31 D N 0.120 120.565 120.400 0.076 0.000 2.097 31 D HA -0.067 4.580 4.640 0.012 0.000 0.195 31 D C 2.301 178.659 176.300 0.096 0.000 0.989 31 D CA 1.600 55.651 54.000 0.085 0.000 0.827 31 D CB -0.604 40.260 40.800 0.107 0.000 0.966 31 D HN 0.412 nan 8.370 nan 0.000 0.456 32 A N 0.621 123.537 122.820 0.160 0.000 1.892 32 A HA -0.194 4.133 4.320 0.012 0.000 0.218 32 A C 2.156 179.789 177.584 0.081 0.000 1.188 32 A CA 1.312 53.439 52.037 0.151 0.000 0.631 32 A CB -0.724 18.445 19.000 0.283 0.000 0.822 32 A HN 0.163 nan 8.150 nan 0.000 0.447 33 L N -0.652 120.609 121.223 0.063 0.000 2.109 33 L HA -0.028 4.319 4.340 0.012 0.000 0.207 33 L C 2.971 179.855 176.870 0.024 0.000 1.086 33 L CA 1.709 56.568 54.840 0.032 0.000 0.760 33 L CB -1.003 41.066 42.059 0.016 0.000 0.910 33 L HN 0.392 nan 8.230 nan 0.000 0.437 34 A N -0.930 121.906 122.820 0.027 0.000 1.933 34 A HA -0.251 4.076 4.320 0.012 0.000 0.218 34 A C 2.328 179.922 177.584 0.017 0.000 1.175 34 A CA 1.740 53.789 52.037 0.020 0.000 0.628 34 A CB -0.534 18.479 19.000 0.021 0.000 0.814 34 A HN 0.455 nan 8.150 nan 0.000 0.444 35 E N -0.783 119.430 120.200 0.021 0.000 2.204 35 E HA -0.219 4.139 4.350 0.012 0.000 0.195 35 E C 1.376 177.982 176.600 0.010 0.000 0.990 35 E CA 1.160 57.569 56.400 0.014 0.000 0.821 35 E CB -0.073 29.635 29.700 0.014 0.000 0.750 35 E HN 0.628 nan 8.360 nan 0.000 0.477 36 D N -1.208 119.200 120.400 0.012 0.000 2.277 36 D HA -0.077 4.570 4.640 0.012 0.000 0.208 36 D C 1.628 177.932 176.300 0.005 0.000 0.962 36 D CA 0.411 54.416 54.000 0.008 0.000 0.865 36 D CB 0.415 41.220 40.800 0.009 0.000 0.939 36 D HN 0.000 nan 8.370 nan 0.000 0.510 37 V N -0.114 119.804 119.914 0.006 0.000 2.346 37 V HA -0.010 4.117 4.120 0.012 0.000 0.244 37 V C 2.564 178.660 176.094 0.004 0.000 1.037 37 V CA 1.653 63.956 62.300 0.004 0.000 1.029 37 V CB -0.973 30.852 31.823 0.004 0.000 0.663 37 V HN 0.308 nan 8.190 nan 0.000 0.454 38 G N -0.551 108.252 108.800 0.005 0.000 2.499 38 G HA2 -0.166 3.801 3.960 0.012 0.000 0.221 38 G HA3 -0.166 3.801 3.960 0.012 0.000 0.221 38 G C 1.126 176.027 174.900 0.003 0.000 1.109 38 G CA 1.688 46.791 45.100 0.004 0.000 0.749 38 G HN 0.608 nan 8.290 nan 0.000 0.568 39 S N -2.251 113.450 115.700 0.003 0.000 4.274 39 S HA 0.482 4.959 4.470 0.012 0.000 0.171 39 S C 1.208 175.809 174.600 0.002 0.000 1.154 39 S CA 0.568 58.769 58.200 0.002 0.000 1.145 39 S CB -0.008 63.192 63.200 0.001 0.000 1.986 39 S HN 1.479 nan 8.310 nan 0.000 0.795 40 G N 1.947 110.748 108.800 0.002 0.000 2.256 40 G HA2 0.246 4.214 3.960 0.012 0.000 0.272 40 G HA3 0.246 4.214 3.960 0.012 0.000 0.272 40 G C 0.188 175.089 174.900 0.002 0.000 1.076 40 G CA 0.801 45.902 45.100 0.002 0.000 0.882 40 G HN 1.971 nan 8.290 nan 0.000 0.497 41 D N -1.784 118.617 120.400 0.002 0.000 5.581 41 D HA 0.179 4.827 4.640 0.012 0.000 0.244 41 D C 0.547 176.848 176.300 0.002 0.000 1.377 41 D CA 1.905 55.906 54.000 0.002 0.000 1.413 41 D CB -1.078 39.724 40.800 0.003 0.000 0.741 41 D HN 1.283 nan 8.370 nan 0.000 0.393 52 P HA 0.503 nan 4.420 nan 0.000 0.288 52 P C -0.533 176.763 177.300 -0.007 0.000 1.363 52 P CA -0.132 62.964 63.100 -0.008 0.000 0.837 52 P CB 0.832 32.528 31.700 -0.008 0.000 0.981 53 R N 2.906 123.401 120.500 -0.007 0.000 2.700 53 R HA 0.597 4.944 4.340 0.012 0.000 0.253 53 R C 0.649 176.944 176.300 -0.008 0.000 1.091 53 R CA -0.847 55.249 56.100 -0.006 0.000 1.104 53 R CB 1.490 31.788 30.300 -0.004 0.000 1.202 53 R HN 0.500 nan 8.270 nan 0.000 0.532 54 R N -0.510 119.985 120.500 -0.008 0.000 2.892 54 R HA 0.817 5.165 4.340 0.012 0.000 0.265 54 R C -1.017 175.279 176.300 -0.006 0.000 1.025 54 R CA -0.868 55.225 56.100 -0.011 0.000 0.982 54 R CB 2.176 32.468 30.300 -0.012 0.000 1.185 54 R HN 0.692 nan 8.270 nan 0.000 0.484 55 A N 1.359 124.174 122.820 -0.008 0.000 2.566 55 A HA 0.586 4.913 4.320 0.012 0.000 0.297 55 A C -1.242 176.339 177.584 -0.006 0.000 1.059 55 A CA -0.844 51.194 52.037 0.002 0.000 0.691 55 A CB 1.577 20.585 19.000 0.014 0.000 1.282 55 A HN 0.644 nan 8.150 nan 0.000 0.401 56 R N 0.396 120.898 120.500 0.004 0.000 2.778 56 R HA 0.749 5.096 4.340 0.012 0.000 0.277 56 R C -1.280 175.035 176.300 0.024 0.000 0.977 56 R CA -0.826 55.273 56.100 -0.002 0.000 0.950 56 R CB 2.359 32.662 30.300 0.005 0.000 1.165 56 R HN 0.440 nan 8.270 nan 0.000 0.474 57 V N 3.919 123.843 119.914 0.018 0.000 2.555 57 V HA 0.507 4.634 4.120 0.012 0.000 0.302 57 V C -0.363 175.799 176.094 0.114 0.000 1.038 57 V CA -0.663 61.680 62.300 0.071 0.000 0.887 57 V CB 1.947 33.768 31.823 -0.004 0.000 0.991 57 V HN 0.539 nan 8.190 nan 0.000 0.434 58 I N 4.590 125.254 120.570 0.158 0.000 2.499 58 I HA 0.354 4.531 4.170 0.012 0.000 0.288 58 I C -0.283 175.851 176.117 0.028 0.000 1.048 58 I CA -0.699 60.657 61.300 0.094 0.000 1.062 58 I CB 1.905 39.934 38.000 0.048 0.000 1.238 58 I HN 0.329 nan 8.210 nan 0.000 0.426 59 V N 7.621 127.466 119.914 -0.115 0.000 2.530 59 V HA 0.269 4.396 4.120 0.012 0.000 0.282 59 V C 1.054 176.987 176.094 -0.268 0.000 1.048 59 V CA -0.006 62.005 62.300 -0.482 0.000 0.997 59 V CB 0.945 32.425 31.823 -0.571 0.000 0.987 59 V HN 0.733 nan 8.190 nan 0.000 0.477 60 R N 4.655 124.995 120.500 -0.266 0.000 2.515 60 R HA 0.293 4.641 4.340 0.012 0.000 0.294 60 R C -0.057 176.167 176.300 -0.127 0.000 1.021 60 R CA -0.004 56.013 56.100 -0.139 0.000 1.081 60 R CB 0.189 30.442 30.300 -0.079 0.000 1.263 60 R HN 0.923 nan 8.270 nan 0.000 0.557 61 E N -1.189 118.913 120.200 -0.163 0.000 2.416 61 E HA 0.159 4.516 4.350 0.012 0.000 0.280 61 E C -1.660 174.862 176.600 -0.129 0.000 1.055 61 E CA -1.054 55.276 56.400 -0.117 0.000 0.825 61 E CB 0.653 30.296 29.700 -0.096 0.000 1.312 61 E HN -0.225 nan 8.360 nan 0.000 0.452 62 D N 0.318 120.662 120.400 -0.094 0.000 2.472 62 D HA 0.476 5.123 4.640 0.012 0.000 0.237 62 D C -0.493 175.749 176.300 -0.096 0.000 1.141 62 D CA 0.952 54.898 54.000 -0.090 0.000 0.875 62 D CB 1.248 42.009 40.800 -0.065 0.000 1.192 62 D HN 0.712 nan 8.370 nan 0.000 0.450 63 A N 1.267 124.027 122.820 -0.100 0.000 2.597 63 A HA 0.466 4.793 4.320 0.012 0.000 0.292 63 A C -1.208 176.339 177.584 -0.062 0.000 1.057 63 A CA -0.803 51.189 52.037 -0.076 0.000 0.674 63 A CB 0.929 19.874 19.000 -0.093 0.000 1.278 63 A HN 0.254 nan 8.150 nan 0.000 0.416 64 V N 1.650 121.550 119.914 -0.023 0.000 2.498 64 V HA 0.379 4.506 4.120 0.012 0.000 0.279 64 V C 0.134 176.248 176.094 0.033 0.000 1.048 64 V CA -0.371 61.924 62.300 -0.008 0.000 0.967 64 V CB 1.146 32.970 31.823 0.002 0.000 0.988 64 V HN 0.818 nan 8.190 nan 0.000 0.473 65 L N 5.843 127.086 121.223 0.032 0.000 2.367 65 L HA 0.545 4.892 4.340 0.012 0.000 0.275 65 L C -0.271 176.645 176.870 0.076 0.000 1.129 65 L CA 0.670 55.562 54.840 0.086 0.000 0.839 65 L CB 0.753 42.852 42.059 0.068 0.000 1.133 65 L HN 0.888 nan 8.230 nan 0.000 0.453 66 C N 3.508 122.871 119.300 0.105 0.000 3.170 66 C HA 0.791 5.258 4.460 0.012 0.000 0.319 66 C C 0.620 175.695 174.990 0.142 0.000 1.260 66 C CA 0.354 59.451 59.018 0.133 0.000 1.374 66 C CB 1.098 28.921 27.740 0.137 0.000 1.739 66 C HN 1.207 nan 8.230 nan 0.000 0.479 67 G N 2.481 111.416 108.800 0.225 0.000 2.227 67 G HA2 -0.152 3.815 3.960 0.012 0.000 0.168 67 G HA3 -0.152 3.815 3.960 0.012 0.000 0.168 67 G C 0.486 175.546 174.900 0.267 0.000 1.006 67 G CA 0.475 45.730 45.100 0.257 0.000 0.684 67 G HN 1.103 nan 8.290 nan 0.000 0.489 68 V N 1.495 121.428 119.914 0.031 0.000 2.332 68 V HA -0.135 3.993 4.120 0.012 0.000 0.248 68 V C 0.675 176.770 176.094 0.002 0.000 1.055 68 V CA 2.812 64.979 62.300 -0.223 0.000 1.038 68 V CB -0.980 30.400 31.823 -0.739 0.000 0.651 68 V HN 0.373 nan 8.190 nan 0.000 0.450 69 P HA -0.142 nan 4.420 nan 0.000 0.218 69 P C 1.569 178.725 177.300 -0.241 0.000 1.149 69 P CA 1.609 64.563 63.100 -0.244 0.000 0.817 69 P CB -0.076 31.341 31.700 -0.472 0.000 0.785 70 W N -1.909 119.286 121.300 -0.176 0.000 2.441 70 W HA 0.024 4.688 4.660 0.006 0.000 0.302 70 W C 2.209 178.606 176.519 -0.203 0.000 1.191 70 W CA 0.227 57.364 57.345 -0.346 0.000 1.327 70 W CB -1.296 27.813 29.460 -0.586 0.000 1.128 70 W HN -0.086 nan 8.180 nan 0.000 0.522 71 F N 2.358 122.402 119.950 0.158 0.000 2.091 71 F HA -0.295 4.240 4.527 0.013 0.000 0.299 71 F C 1.958 177.847 175.800 0.148 0.000 1.103 71 F CA 2.229 60.348 58.000 0.199 0.000 1.228 71 F CB -0.481 38.737 39.000 0.364 0.000 0.984 71 F HN -0.258 nan 8.300 nan 0.000 0.477 72 D N 0.185 120.814 120.400 0.381 0.000 2.144 72 D HA -0.157 4.490 4.640 0.012 0.000 0.199 72 D C 2.318 178.611 176.300 -0.012 0.000 0.984 72 D CA 1.440 55.572 54.000 0.220 0.000 0.834 72 D CB -0.651 40.262 40.800 0.189 0.000 0.955 72 D HN 0.389 nan 8.370 nan 0.000 0.465 73 A N 0.425 123.183 122.820 -0.104 0.000 1.930 73 A HA -0.094 4.234 4.320 0.012 0.000 0.217 73 A C 2.484 179.973 177.584 -0.158 0.000 1.175 73 A CA 0.986 52.922 52.037 -0.168 0.000 0.627 73 A CB -0.563 18.274 19.000 -0.272 0.000 0.815 73 A HN 0.142 nan 8.150 nan 0.000 0.443 74 V N -0.335 119.472 119.914 -0.178 0.000 2.295 74 V HA -0.229 3.898 4.120 0.012 0.000 0.246 74 V C 2.545 178.545 176.094 -0.157 0.000 1.049 74 V CA 1.964 64.172 62.300 -0.153 0.000 1.024 74 V CB -0.974 30.765 31.823 -0.140 0.000 0.648 74 V HN 0.354 nan 8.190 nan 0.000 0.447 75 V N 1.577 121.362 119.914 -0.216 0.000 2.287 75 V HA -0.287 3.840 4.120 0.012 0.000 0.248 75 V C 2.712 178.741 176.094 -0.107 0.000 1.053 75 V CA 2.641 64.828 62.300 -0.188 0.000 1.027 75 V CB -0.947 30.760 31.823 -0.194 0.000 0.646 75 V HN 0.714 nan 8.190 nan 0.000 0.447 76 R N 1.172 121.620 120.500 -0.086 0.000 2.148 76 R HA 0.014 4.362 4.340 0.012 0.000 0.223 76 R C 2.166 178.428 176.300 -0.063 0.000 1.088 76 R CA 1.389 57.451 56.100 -0.063 0.000 0.985 76 R CB -0.645 29.624 30.300 -0.051 0.000 0.880 76 R HN 0.385 nan 8.270 nan 0.000 0.451 77 A N 1.428 124.203 122.820 -0.075 0.000 1.933 77 A HA -0.056 4.271 4.320 0.012 0.000 0.218 77 A C 2.308 179.862 177.584 -0.051 0.000 1.175 77 A CA 1.526 53.526 52.037 -0.062 0.000 0.628 77 A CB -0.387 18.574 19.000 -0.064 0.000 0.814 77 A HN 0.188 nan 8.150 nan 0.000 0.444 78 V N -0.263 119.616 119.914 -0.059 0.000 2.346 78 V HA -0.017 4.110 4.120 0.012 0.000 0.244 78 V C 0.612 176.681 176.094 -0.042 0.000 1.037 78 V CA 1.850 64.121 62.300 -0.049 0.000 1.029 78 V CB -0.262 31.524 31.823 -0.062 0.000 0.663 78 V HN 0.687 nan 8.190 nan 0.000 0.454 79 D N -1.352 119.020 120.400 -0.046 0.000 2.419 79 D HA 0.167 4.814 4.640 0.012 0.000 0.219 79 D C -2.472 173.806 176.300 -0.036 0.000 1.349 79 D CA -1.189 52.789 54.000 -0.036 0.000 0.964 79 D CB 2.030 42.810 40.800 -0.033 0.000 1.463 79 D HN 0.056 nan 8.370 nan 0.000 0.573 80 P HA 0.008 nan 4.420 nan 0.000 0.230 80 P C 1.021 178.307 177.300 -0.023 0.000 1.158 80 P CA 0.418 63.500 63.100 -0.030 0.000 0.769 80 P CB 0.399 32.081 31.700 -0.028 0.000 0.807 81 S N -0.406 115.281 115.700 -0.021 0.000 2.489 81 S HA 0.064 4.542 4.470 0.012 0.000 0.228 81 S C 1.059 175.648 174.600 -0.018 0.000 0.995 81 S CA -0.028 58.161 58.200 -0.017 0.000 0.934 81 S CB -0.731 62.459 63.200 -0.016 0.000 0.771 81 S HN 0.155 nan 8.310 nan 0.000 0.522 82 I N 2.591 123.147 120.570 -0.023 0.000 2.752 82 I HA -0.040 4.137 4.170 0.012 0.000 0.289 82 I C 0.636 176.742 176.117 -0.019 0.000 1.197 82 I CA 0.340 61.625 61.300 -0.024 0.000 1.432 82 I CB 0.256 38.236 38.000 -0.033 0.000 1.359 82 I HN 0.216 nan 8.210 nan 0.000 0.571 83 E N 6.253 126.441 120.200 -0.021 0.000 2.231 83 E HA 0.531 4.889 4.350 0.012 0.000 0.277 83 E C -1.533 175.040 176.600 -0.044 0.000 0.999 83 E CA -0.685 55.702 56.400 -0.021 0.000 0.827 83 E CB 1.544 31.231 29.700 -0.022 0.000 1.101 83 E HN 0.361 nan 8.360 nan 0.000 0.393 84 V N 4.477 124.357 119.914 -0.057 0.000 2.531 84 V HA 0.333 4.461 4.120 0.012 0.000 0.301 84 V C -0.895 175.051 176.094 -0.245 0.000 1.034 84 V CA -0.889 61.301 62.300 -0.184 0.000 0.865 84 V CB 1.889 33.613 31.823 -0.165 0.000 0.995 84 V HN 0.722 nan 8.190 nan 0.000 0.424 85 D N 3.384 123.595 120.400 -0.314 0.000 2.502 85 D HA 0.322 4.969 4.640 0.012 0.000 0.249 85 D C -1.116 175.018 176.300 -0.277 0.000 1.092 85 D CA -0.205 53.683 54.000 -0.188 0.000 0.839 85 D CB 2.193 42.946 40.800 -0.079 0.000 1.264 85 D HN 0.450 nan 8.370 nan 0.000 0.511 86 W N 1.359 122.660 121.300 0.003 0.000 2.365 86 W HA 0.253 4.920 4.660 0.011 0.000 0.316 86 W C 1.509 178.018 176.519 -0.016 0.000 1.164 86 W CA -0.729 56.615 57.345 -0.001 0.000 1.204 86 W CB 1.205 30.670 29.460 0.009 0.000 1.213 86 W HN 0.109 nan 8.180 nan 0.000 0.539 87 R N 1.243 121.853 120.500 0.184 0.000 2.362 87 R HA 0.189 4.536 4.340 0.012 0.000 0.227 87 R C -0.486 175.732 176.300 -0.136 0.000 0.905 87 R CA 0.132 56.233 56.100 0.002 0.000 1.067 87 R CB -0.236 30.033 30.300 -0.052 0.000 1.078 87 R HN 0.584 nan 8.270 nan 0.000 0.516 88 H N -0.640 118.556 119.070 0.209 0.000 2.980 88 H HA 0.452 5.015 4.556 0.012 0.000 0.367 88 H C -0.382 175.013 175.328 0.112 0.000 1.206 88 H CA -0.730 55.403 56.048 0.141 0.000 1.126 88 H CB 1.904 31.743 29.762 0.128 0.000 1.838 88 H HN -0.236 nan 8.280 nan 0.000 0.552 89 R N 1.039 121.658 120.500 0.199 0.000 2.540 89 R HA 0.227 4.574 4.340 0.012 0.000 0.287 89 R C -0.466 175.853 176.300 0.032 0.000 0.980 89 R CA -0.889 55.247 56.100 0.059 0.000 0.966 89 R CB 1.322 31.649 30.300 0.045 0.000 1.106 89 R HN 0.588 nan 8.270 nan 0.000 0.480 90 E N 0.396 120.572 120.200 -0.039 0.000 2.608 90 E HA -0.071 4.286 4.350 0.012 0.000 0.259 90 E C 0.773 177.381 176.600 0.013 0.000 0.951 90 E CA 1.322 57.717 56.400 -0.007 0.000 0.945 90 E CB 0.356 30.069 29.700 0.022 0.000 0.916 90 E HN 0.913 nan 8.360 nan 0.000 0.477 91 G N 3.457 112.266 108.800 0.014 0.000 2.234 91 G HA2 -0.219 3.748 3.960 0.012 0.000 0.235 91 G HA3 -0.219 3.748 3.960 0.012 0.000 0.235 91 G C -0.111 174.795 174.900 0.010 0.000 0.997 91 G CA -0.079 45.025 45.100 0.006 0.000 0.623 91 G HN 0.576 nan 8.290 nan 0.000 0.514 92 D N 1.061 121.474 120.400 0.021 0.000 2.455 92 D HA 0.388 5.036 4.640 0.012 0.000 0.241 92 D C 1.011 177.287 176.300 -0.040 0.000 1.138 92 D CA 0.141 54.152 54.000 0.019 0.000 0.877 92 D CB 0.420 41.269 40.800 0.081 0.000 1.187 92 D HN 0.371 nan 8.370 nan 0.000 0.451 93 R N 2.639 123.118 120.500 -0.035 0.000 2.272 93 R HA 0.262 4.609 4.340 0.012 0.000 0.334 93 R C 0.069 176.305 176.300 -0.106 0.000 1.117 93 R CA -0.142 55.923 56.100 -0.058 0.000 0.966 93 R CB 0.300 30.581 30.300 -0.031 0.000 1.049 93 R HN 0.301 nan 8.270 nan 0.000 0.477 94 M N 1.281 120.774 119.600 -0.178 0.000 2.314 94 M HA 0.236 4.723 4.480 0.012 0.000 0.342 94 M C 0.490 176.710 176.300 -0.133 0.000 1.171 94 M CA -0.441 54.710 55.300 -0.248 0.000 1.098 94 M CB 1.779 34.134 32.600 -0.407 0.000 1.559 94 M HN 0.483 nan 8.290 nan 0.000 0.459 95 S N 1.520 117.168 115.700 -0.087 0.000 2.654 95 S HA 0.743 5.220 4.470 0.012 0.000 0.283 95 S C 0.074 174.635 174.600 -0.065 0.000 1.180 95 S CA -1.014 57.152 58.200 -0.057 0.000 1.021 95 S CB 1.405 64.591 63.200 -0.023 0.000 1.018 95 S HN 0.835 nan 8.310 nan 0.000 0.532 96 A N 1.697 124.478 122.820 -0.064 0.000 2.555 96 A HA 0.316 4.643 4.320 0.012 0.000 0.233 96 A C 0.727 178.282 177.584 -0.049 0.000 1.060 96 A CA 0.561 52.554 52.037 -0.072 0.000 0.759 96 A CB -0.910 18.055 19.000 -0.059 0.000 0.995 96 A HN 1.090 nan 8.150 nan 0.000 0.506 97 D N -0.335 120.031 120.400 -0.056 0.000 2.978 97 D HA -0.133 4.514 4.640 0.012 0.000 0.205 97 D C 0.227 176.527 176.300 0.001 0.000 1.093 97 D CA 1.674 55.658 54.000 -0.027 0.000 1.006 97 D CB -1.884 38.906 40.800 -0.015 0.000 1.116 97 D HN 0.530 nan 8.370 nan 0.000 0.419 98 S N 0.335 116.041 115.700 0.010 0.000 2.549 98 S HA 0.190 4.668 4.470 0.012 0.000 0.286 98 S C 0.605 175.261 174.600 0.094 0.000 1.314 98 S CA 0.136 58.385 58.200 0.081 0.000 1.062 98 S CB 0.971 64.259 63.200 0.146 0.000 0.865 98 S HN 0.136 nan 8.310 nan 0.000 0.498 99 T N 2.493 117.110 114.554 0.105 0.000 2.888 99 T HA 0.110 4.468 4.350 0.012 0.000 0.301 99 T C 1.452 176.257 174.700 0.176 0.000 1.001 99 T CA -0.089 62.069 62.100 0.097 0.000 1.147 99 T CB 0.776 69.674 68.868 0.051 0.000 0.931 99 T HN 0.604 nan 8.240 nan 0.000 0.541 100 V N 2.626 122.644 119.914 0.174 0.000 3.263 100 V HA 0.333 4.460 4.120 0.012 0.000 0.248 100 V C 0.611 176.793 176.094 0.147 0.000 1.145 100 V CA 0.781 63.246 62.300 0.275 0.000 1.107 100 V CB -0.354 31.690 31.823 0.369 0.000 0.797 100 V HN 1.056 nan 8.190 nan 0.000 0.467 101 C N -0.911 118.351 119.300 -0.063 0.000 3.292 101 C HA 0.740 5.207 4.460 0.012 0.000 0.338 101 C C -0.869 173.977 174.990 -0.241 0.000 1.323 101 C CA -0.576 58.268 59.018 -0.291 0.000 1.232 101 C CB 0.847 28.027 27.740 -0.933 0.000 1.517 101 C HN 0.732 nan 8.230 nan 0.000 0.470 102 E N 0.653 120.705 120.200 -0.246 0.000 2.256 102 E HA 0.860 5.218 4.350 0.012 0.000 0.267 102 E C -1.636 174.870 176.600 -0.157 0.000 0.892 102 E CA -0.614 55.698 56.400 -0.146 0.000 0.775 102 E CB 1.536 31.180 29.700 -0.093 0.000 1.207 102 E HN 0.647 nan 8.360 nan 0.000 0.420 103 L N 2.445 123.616 121.223 -0.087 0.000 2.371 103 L HA 0.623 4.970 4.340 0.012 0.000 0.262 103 L C -0.629 176.219 176.870 -0.038 0.000 1.006 103 L CA -0.570 54.234 54.840 -0.060 0.000 0.818 103 L CB 2.129 44.179 42.059 -0.016 0.000 1.354 103 L HN 0.484 nan 8.230 nan 0.000 0.415 104 R N 0.496 120.976 120.500 -0.033 0.000 2.514 104 R HA 0.818 5.165 4.340 0.012 0.000 0.296 104 R C -0.674 175.614 176.300 -0.020 0.000 1.012 104 R CA -0.627 55.459 56.100 -0.024 0.000 0.897 104 R CB 2.180 32.465 30.300 -0.024 0.000 1.184 104 R HN 0.891 nan 8.270 nan 0.000 0.440 105 G N 2.690 111.480 108.800 -0.017 0.000 2.349 105 G HA2 0.292 4.260 3.960 0.012 0.000 0.294 105 G HA3 0.292 4.260 3.960 0.012 0.000 0.294 105 G C -3.150 171.742 174.900 -0.013 0.000 1.380 105 G CA -0.945 44.146 45.100 -0.016 0.000 0.811 105 G HN 0.235 nan 8.290 nan 0.000 0.519 106 P HA 0.324 nan 4.420 nan 0.000 0.266 106 P C 0.940 178.234 177.300 -0.010 0.000 1.195 106 P CA 0.669 63.763 63.100 -0.011 0.000 0.768 106 P CB 1.204 32.897 31.700 -0.011 0.000 0.838 107 A N 4.006 126.821 122.820 -0.007 0.000 1.902 107 A HA -0.221 4.106 4.320 0.012 0.000 0.217 107 A C 2.328 179.909 177.584 -0.005 0.000 1.181 107 A CA 1.513 53.547 52.037 -0.005 0.000 0.623 107 A CB -0.942 18.057 19.000 -0.002 0.000 0.818 107 A HN 0.559 nan 8.150 nan 0.000 0.443 108 R N -0.283 120.213 120.500 -0.006 0.000 2.082 108 R HA -0.145 4.202 4.340 0.012 0.000 0.234 108 R C 2.357 178.651 176.300 -0.011 0.000 1.136 108 R CA 1.671 57.767 56.100 -0.007 0.000 0.935 108 R CB -0.567 29.729 30.300 -0.007 0.000 0.842 108 R HN 0.414 nan 8.270 nan 0.000 0.430 109 A N 1.265 124.076 122.820 -0.015 0.000 1.927 109 A HA -0.186 4.141 4.320 0.012 0.000 0.220 109 A C 2.286 179.855 177.584 -0.025 0.000 1.185 109 A CA 1.584 53.608 52.037 -0.022 0.000 0.639 109 A CB -0.639 18.346 19.000 -0.024 0.000 0.820 109 A HN 0.407 nan 8.150 nan 0.000 0.451 110 L N -1.478 119.734 121.223 -0.018 0.000 2.217 110 L HA -0.120 4.227 4.340 0.012 0.000 0.211 110 L C 2.379 179.244 176.870 -0.008 0.000 1.107 110 L CA 0.394 55.225 54.840 -0.015 0.000 0.783 110 L CB -0.306 41.750 42.059 -0.005 0.000 0.919 110 L HN 0.303 nan 8.230 nan 0.000 0.442 111 L N -0.734 120.486 121.223 -0.004 0.000 2.095 111 L HA -0.112 4.236 4.340 0.012 0.000 0.204 111 L C 2.554 179.422 176.870 -0.003 0.000 1.080 111 L CA 1.826 56.667 54.840 0.002 0.000 0.759 111 L CB -0.936 41.124 42.059 0.003 0.000 0.914 111 L HN 0.158 nan 8.230 nan 0.000 0.439 112 T N -0.467 114.080 114.554 -0.012 0.000 2.746 112 T HA -0.186 4.171 4.350 0.012 0.000 0.267 112 T C 1.951 176.633 174.700 -0.030 0.000 1.039 112 T CA 1.245 63.335 62.100 -0.016 0.000 1.142 112 T CB -0.373 68.483 68.868 -0.020 0.000 0.866 112 T HN 0.407 nan 8.240 nan 0.000 0.444 113 A N 1.412 124.201 122.820 -0.051 0.000 1.908 113 A HA -0.170 4.158 4.320 0.012 0.000 0.218 113 A C 2.233 179.773 177.584 -0.073 0.000 1.181 113 A CA 1.904 53.880 52.037 -0.101 0.000 0.627 113 A CB -0.580 18.346 19.000 -0.123 0.000 0.818 113 A HN 0.610 nan 8.150 nan 0.000 0.445 114 E N -0.639 119.555 120.200 -0.010 0.000 2.152 114 E HA -0.158 4.200 4.350 0.012 0.000 0.192 114 E C 2.241 178.861 176.600 0.034 0.000 0.983 114 E CA 0.671 57.095 56.400 0.040 0.000 0.818 114 E CB -0.098 29.634 29.700 0.052 0.000 0.758 114 E HN 0.577 nan 8.360 nan 0.000 0.467 115 R N -0.099 120.410 120.500 0.015 0.000 2.092 115 R HA -0.057 4.290 4.340 0.012 0.000 0.231 115 R C 1.496 177.805 176.300 0.015 0.000 1.119 115 R CA 1.575 57.683 56.100 0.014 0.000 0.970 115 R CB 0.141 30.445 30.300 0.007 0.000 0.864 115 R HN 0.180 nan 8.270 nan 0.000 0.440 116 N N -1.480 117.228 118.700 0.013 0.000 2.407 116 N HA 0.069 4.816 4.740 0.012 0.000 0.182 116 N C 0.850 176.424 175.510 0.107 0.000 1.079 116 N CA 0.798 53.874 53.050 0.044 0.000 0.882 116 N CB 0.712 39.223 38.487 0.038 0.000 1.106 116 N HN 0.119 nan 8.380 nan 0.000 0.461 117 A N 0.372 123.209 122.820 0.029 0.000 2.014 117 A HA 0.170 4.498 4.320 0.012 0.000 0.210 117 A C 1.960 179.700 177.584 0.259 0.000 1.188 117 A CA 0.186 52.235 52.037 0.020 0.000 0.731 117 A CB -0.220 18.406 19.000 -0.624 0.000 0.858 117 A HN 0.097 nan 8.150 nan 0.000 0.464 118 L N 0.688 122.046 121.223 0.225 0.000 2.201 118 L HA -0.104 4.244 4.340 0.012 0.000 0.212 118 L C 1.710 178.656 176.870 0.126 0.000 1.105 118 L CA 1.530 56.537 54.840 0.278 0.000 0.775 118 L CB -0.707 41.473 42.059 0.201 0.000 0.913 118 L HN 0.313 nan 8.230 nan 0.000 0.440 119 N N -0.588 118.137 118.700 0.041 0.000 2.137 119 N HA -0.235 4.512 4.740 0.012 0.000 0.190 119 N C 1.779 177.192 175.510 -0.163 0.000 1.017 119 N CA 1.688 54.673 53.050 -0.109 0.000 0.859 119 N CB -0.452 37.876 38.487 -0.265 0.000 1.002 119 N HN 0.349 nan 8.380 nan 0.000 0.428 120 F N 1.051 121.026 119.950 0.041 0.000 2.171 120 F HA -0.017 4.514 4.527 0.007 0.000 0.300 120 F C 2.279 178.072 175.800 -0.011 0.000 1.090 120 F CA 0.593 58.595 58.000 0.004 0.000 1.293 120 F CB -0.488 38.569 39.000 0.095 0.000 1.013 120 F HN -0.027 nan 8.300 nan 0.000 0.486 121 L N -0.700 120.616 121.223 0.155 0.000 2.072 121 L HA -0.196 4.151 4.340 0.012 0.000 0.205 121 L C 2.440 179.251 176.870 -0.097 0.000 1.079 121 L CA 1.169 55.955 54.840 -0.090 0.000 0.752 121 L CB -0.803 40.973 42.059 -0.472 0.000 0.906 121 L HN 0.151 nan 8.230 nan 0.000 0.436 122 Q N -0.280 119.487 119.800 -0.055 0.000 2.096 122 Q HA -0.256 4.091 4.340 0.012 0.000 0.204 122 Q C 2.225 178.275 176.000 0.084 0.000 0.982 122 Q CA 1.622 57.504 55.803 0.131 0.000 0.850 122 Q CB -0.260 28.546 28.738 0.112 0.000 0.901 122 Q HN 0.340 nan 8.270 nan 0.000 0.422 123 L N 0.315 121.541 121.223 0.005 0.000 2.023 123 L HA -0.113 4.234 4.340 0.012 0.000 0.205 123 L C 1.912 178.779 176.870 -0.005 0.000 1.073 123 L CA 1.631 56.455 54.840 -0.027 0.000 0.745 123 L CB -0.343 41.649 42.059 -0.111 0.000 0.900 123 L HN 0.159 nan 8.230 nan 0.000 0.435 124 L N -1.168 120.052 121.223 -0.006 0.000 2.179 124 L HA -0.068 4.279 4.340 0.012 0.000 0.208 124 L C 2.384 179.293 176.870 0.064 0.000 1.096 124 L CA 0.908 55.751 54.840 0.006 0.000 0.779 124 L CB -0.676 41.367 42.059 -0.027 0.000 0.922 124 L HN 0.224 nan 8.230 nan 0.000 0.443 125 S N 0.516 116.280 115.700 0.107 0.000 2.368 125 S HA -0.106 4.372 4.470 0.012 0.000 0.224 125 S C 2.140 176.799 174.600 0.099 0.000 1.029 125 S CA 1.180 59.466 58.200 0.143 0.000 0.988 125 S CB -0.702 62.671 63.200 0.288 0.000 0.838 125 S HN 0.568 nan 8.310 nan 0.000 0.462 126 G N 1.784 110.641 108.800 0.094 0.000 2.476 126 G HA2 -0.207 3.760 3.960 0.012 0.000 0.218 126 G HA3 -0.207 3.760 3.960 0.012 0.000 0.218 126 G C 1.463 176.392 174.900 0.048 0.000 1.164 126 G CA 1.230 46.366 45.100 0.060 0.000 0.768 126 G HN 0.424 nan 8.290 nan 0.000 0.560 127 V N 1.451 121.391 119.914 0.044 0.000 2.343 127 V HA -0.108 4.020 4.120 0.012 0.000 0.247 127 V C 3.318 179.443 176.094 0.051 0.000 1.051 127 V CA 2.036 64.363 62.300 0.046 0.000 1.036 127 V CB -0.823 31.016 31.823 0.026 0.000 0.654 127 V HN 0.498 nan 8.190 nan 0.000 0.451 128 A N -0.390 122.456 122.820 0.044 0.000 1.902 128 A HA -0.185 4.143 4.320 0.012 0.000 0.217 128 A C 2.479 180.082 177.584 0.031 0.000 1.181 128 A CA 2.199 54.257 52.037 0.034 0.000 0.623 128 A CB -0.612 18.408 19.000 0.034 0.000 0.818 128 A HN 0.519 nan 8.150 nan 0.000 0.443 129 S N 0.045 115.763 115.700 0.029 0.000 2.345 129 S HA -0.008 4.469 4.470 0.012 0.000 0.220 129 S C 2.369 176.971 174.600 0.002 0.000 1.031 129 S CA 1.159 59.364 58.200 0.009 0.000 0.996 129 S CB -0.575 62.626 63.200 0.001 0.000 0.882 129 S HN 0.799 nan 8.310 nan 0.000 0.445 130 A N 1.668 124.501 122.820 0.022 0.000 1.883 130 A HA -0.152 4.176 4.320 0.012 0.000 0.217 130 A C 2.332 179.988 177.584 0.120 0.000 1.186 130 A CA 2.203 54.255 52.037 0.025 0.000 0.624 130 A CB -1.583 17.479 19.000 0.103 0.000 0.822 130 A HN 0.492 nan 8.150 nan 0.000 0.444 131 T N -0.440 114.209 114.554 0.157 0.000 2.699 131 T HA -0.195 4.162 4.350 0.012 0.000 0.268 131 T C 2.137 176.904 174.700 0.111 0.000 1.036 131 T CA 1.562 63.762 62.100 0.167 0.000 1.147 131 T CB -0.277 68.639 68.868 0.081 0.000 0.862 131 T HN 0.297 nan 8.240 nan 0.000 0.446 132 R N 1.260 121.789 120.500 0.048 0.000 2.073 132 R HA -0.011 4.337 4.340 0.012 0.000 0.234 132 R C 2.553 178.857 176.300 0.006 0.000 1.134 132 R CA 1.503 57.615 56.100 0.020 0.000 0.952 132 R CB -0.811 29.488 30.300 -0.001 0.000 0.850 132 R HN 0.590 nan 8.270 nan 0.000 0.433 133 Q N -1.238 118.539 119.800 -0.038 0.000 2.061 133 Q HA -0.191 4.157 4.340 0.012 0.000 0.204 133 Q C 2.091 178.038 176.000 -0.089 0.000 0.984 133 Q CA 1.949 57.689 55.803 -0.104 0.000 0.846 133 Q CB -0.286 28.327 28.738 -0.208 0.000 0.902 133 Q HN 0.452 nan 8.270 nan 0.000 0.421 134 Y N -0.307 119.988 120.300 -0.008 0.000 2.224 134 Y HA -0.230 4.327 4.550 0.012 0.000 0.289 134 Y C 2.326 178.221 175.900 -0.008 0.000 1.146 134 Y CA 0.770 58.866 58.100 -0.007 0.000 1.182 134 Y CB -0.012 38.444 38.460 -0.008 0.000 0.983 134 Y HN -0.057 nan 8.280 nan 0.000 0.524 135 V N -0.182 119.810 119.914 0.130 0.000 2.323 135 V HA -0.254 3.873 4.120 0.012 0.000 0.244 135 V C 1.715 177.833 176.094 0.041 0.000 1.041 135 V CA 1.962 64.304 62.300 0.070 0.000 1.025 135 V CB -0.497 31.353 31.823 0.045 0.000 0.656 135 V HN 0.339 nan 8.190 nan 0.000 0.451 136 D N -0.099 120.316 120.400 0.024 0.000 2.104 136 D HA -0.162 4.486 4.640 0.012 0.000 0.194 136 D C 2.369 178.675 176.300 0.010 0.000 0.994 136 D CA 1.277 55.282 54.000 0.008 0.000 0.830 136 D CB -0.258 40.537 40.800 -0.007 0.000 0.959 136 D HN 0.278 nan 8.370 nan 0.000 0.452 137 R N 0.289 120.795 120.500 0.011 0.000 2.097 137 R HA -0.116 4.232 4.340 0.012 0.000 0.236 137 R C 2.244 178.561 176.300 0.028 0.000 1.135 137 R CA 1.472 57.581 56.100 0.016 0.000 0.934 137 R CB -0.409 29.905 30.300 0.023 0.000 0.846 137 R HN 0.353 nan 8.270 nan 0.000 0.431 138 I N -1.825 118.771 120.570 0.044 0.000 3.810 138 I HA 0.302 4.480 4.170 0.012 0.000 0.322 138 I C 0.452 176.584 176.117 0.024 0.000 1.288 138 I CA -0.469 60.854 61.300 0.037 0.000 1.143 138 I CB -0.021 38.008 38.000 0.047 0.000 1.012 138 I HN -0.026 nan 8.210 nan 0.000 0.423 139 A N 2.556 125.388 122.820 0.020 0.000 2.387 139 A HA 0.169 4.496 4.320 0.012 0.000 0.251 139 A C 1.207 178.797 177.584 0.010 0.000 1.113 139 A CA 0.653 52.698 52.037 0.013 0.000 0.794 139 A CB -0.124 18.882 19.000 0.010 0.000 1.069 139 A HN 0.887 nan 8.150 nan 0.000 0.506 140 D N -2.680 117.724 120.400 0.007 0.000 2.394 140 D HA -0.236 4.411 4.640 0.012 0.000 0.169 140 D C 0.375 176.679 176.300 0.006 0.000 1.214 140 D CA 2.793 56.797 54.000 0.006 0.000 1.131 140 D CB -2.464 38.340 40.800 0.006 0.000 1.157 140 D HN 1.436 nan 8.370 nan 0.000 0.455 141 T N -3.525 111.033 114.554 0.008 0.000 2.849 141 T HA 0.578 4.936 4.350 0.012 0.000 0.276 141 T C 1.123 175.826 174.700 0.005 0.000 0.971 141 T CA -0.255 61.849 62.100 0.007 0.000 0.949 141 T CB 1.556 70.429 68.868 0.010 0.000 1.093 141 T HN 0.231 nan 8.240 nan 0.000 0.545 142 R N -0.404 120.098 120.500 0.003 0.000 2.246 142 R HA 0.314 4.661 4.340 0.012 0.000 0.199 142 R C 0.933 177.232 176.300 -0.002 0.000 0.984 142 R CA 0.144 56.244 56.100 0.000 0.000 1.015 142 R CB -0.113 30.186 30.300 -0.001 0.000 0.930 142 R HN 0.794 nan 8.270 nan 0.000 0.475 143 A N 1.644 124.464 122.820 0.000 0.000 2.454 143 A HA 0.485 4.812 4.320 0.012 0.000 0.260 143 A C 0.200 177.783 177.584 -0.002 0.000 1.106 143 A CA -0.075 51.959 52.037 -0.003 0.000 0.780 143 A CB 0.177 19.177 19.000 -0.001 0.000 1.044 143 A HN 0.412 nan 8.150 nan 0.000 0.498 144 R N 2.752 123.247 120.500 -0.009 0.000 2.604 144 R HA 0.637 4.984 4.340 0.012 0.000 0.287 144 R C -0.291 175.999 176.300 -0.017 0.000 0.970 144 R CA -0.718 55.377 56.100 -0.009 0.000 0.946 144 R CB 0.519 30.812 30.300 -0.011 0.000 1.127 144 R HN 0.729 nan 8.270 nan 0.000 0.473 145 I N 2.834 123.397 120.570 -0.012 0.000 2.496 145 I HA 0.320 4.498 4.170 0.012 0.000 0.285 145 I C 0.258 176.356 176.117 -0.032 0.000 1.080 145 I CA -0.268 61.016 61.300 -0.027 0.000 1.404 145 I CB 0.750 38.750 38.000 -0.000 0.000 1.403 145 I HN 0.594 nan 8.210 nan 0.000 0.539 146 L N 5.605 126.798 121.223 -0.049 0.000 2.354 146 L HA 0.388 4.735 4.340 0.012 0.000 0.264 146 L C -0.573 176.270 176.870 -0.046 0.000 1.008 146 L CA -0.971 53.845 54.840 -0.040 0.000 0.819 146 L CB 2.409 44.445 42.059 -0.038 0.000 1.339 146 L HN 0.582 nan 8.230 nan 0.000 0.420 147 D N 1.151 121.534 120.400 -0.029 0.000 2.348 147 D HA 0.022 4.670 4.640 0.012 0.000 0.253 147 D C 0.069 176.352 176.300 -0.029 0.000 1.161 147 D CA -0.118 53.865 54.000 -0.027 0.000 0.876 147 D CB 1.316 42.109 40.800 -0.011 0.000 1.160 147 D HN 0.301 nan 8.370 nan 0.000 0.459 148 T N 1.417 115.948 114.554 -0.040 0.000 2.855 148 T HA 0.013 4.370 4.350 0.012 0.000 0.322 148 T C 1.526 176.215 174.700 -0.019 0.000 1.088 148 T CA -0.181 61.897 62.100 -0.036 0.000 1.104 148 T CB 0.498 69.338 68.868 -0.046 0.000 0.996 148 T HN 0.376 nan 8.240 nan 0.000 0.549 149 R N 1.580 122.071 120.500 -0.016 0.000 2.119 149 R HA 0.079 4.426 4.340 0.012 0.000 0.222 149 R C 1.148 177.446 176.300 -0.003 0.000 1.088 149 R CA 0.680 56.777 56.100 -0.004 0.000 0.984 149 R CB -0.308 29.989 30.300 -0.004 0.000 0.884 149 R HN 0.621 nan 8.270 nan 0.000 0.447 150 K N 2.178 122.573 120.400 -0.009 0.000 2.447 150 K HA 0.073 4.400 4.320 0.012 0.000 0.281 150 K C 0.102 176.699 176.600 -0.006 0.000 1.031 150 K CA 0.410 56.693 56.287 -0.007 0.000 1.019 150 K CB -0.168 32.325 32.500 -0.011 0.000 0.918 150 K HN 0.353 nan 8.250 nan 0.000 0.476 151 T N -0.885 113.669 114.554 -0.001 0.000 2.903 151 T HA 0.559 4.916 4.350 0.012 0.000 0.299 151 T C -0.506 174.193 174.700 -0.000 0.000 1.093 151 T CA -1.069 61.030 62.100 -0.001 0.000 1.002 151 T CB 0.980 69.851 68.868 0.005 0.000 1.127 151 T HN 0.296 nan 8.240 nan 0.000 0.488 152 L N 2.812 124.032 121.223 -0.005 0.000 2.628 152 L HA 0.260 4.607 4.340 0.012 0.000 0.274 152 L C -2.079 174.794 176.870 0.005 0.000 1.209 152 L CA -1.301 53.536 54.840 -0.005 0.000 0.930 152 L CB -0.987 41.062 42.059 -0.016 0.000 1.183 152 L HN 0.537 nan 8.230 nan 0.000 0.492 153 P HA 0.165 nan 4.420 nan 0.000 0.264 153 P C 0.863 178.179 177.300 0.028 0.000 1.193 153 P CA 0.825 63.935 63.100 0.017 0.000 0.763 153 P CB 0.637 32.346 31.700 0.015 0.000 0.810 154 G N 2.558 111.381 108.800 0.039 0.000 2.179 154 G HA2 -0.266 3.701 3.960 0.012 0.000 0.260 154 G HA3 -0.266 3.701 3.960 0.012 0.000 0.260 154 G C 0.335 175.283 174.900 0.080 0.000 0.977 154 G CA 0.032 45.167 45.100 0.059 0.000 0.641 154 G HN 0.521 nan 8.290 nan 0.000 0.533 155 L N -0.108 121.149 121.223 0.056 0.000 3.289 155 L HA 0.390 4.737 4.340 0.012 0.000 0.291 155 L C 2.072 178.962 176.870 0.033 0.000 1.279 155 L CA -0.282 54.589 54.840 0.052 0.000 1.025 155 L CB 0.323 42.388 42.059 0.010 0.000 1.413 155 L HN 0.214 nan 8.230 nan 0.000 0.593 156 R N 0.647 121.169 120.500 0.037 0.000 2.066 156 R HA -0.057 4.290 4.340 0.012 0.000 0.232 156 R C 1.958 178.264 176.300 0.010 0.000 1.131 156 R CA 1.417 57.526 56.100 0.016 0.000 0.955 156 R CB 0.044 30.350 30.300 0.010 0.000 0.851 156 R HN 0.386 nan 8.270 nan 0.000 0.432 157 L N 0.368 121.611 121.223 0.035 0.000 2.093 157 L HA -0.109 4.238 4.340 0.012 0.000 0.208 157 L C 2.725 179.743 176.870 0.246 0.000 1.085 157 L CA 1.161 56.038 54.840 0.062 0.000 0.755 157 L CB -0.562 41.570 42.059 0.121 0.000 0.904 157 L HN 0.297 nan 8.230 nan 0.000 0.435 158 A N -0.236 122.716 122.820 0.220 0.000 1.892 158 A HA -0.323 4.004 4.320 0.012 0.000 0.218 158 A C 2.261 179.807 177.584 -0.063 0.000 1.188 158 A CA 2.193 54.163 52.037 -0.111 0.000 0.631 158 A CB -0.648 18.087 19.000 -0.441 0.000 0.822 158 A HN 0.541 nan 8.150 nan 0.000 0.447 159 Q N -0.453 119.337 119.800 -0.017 0.000 2.119 159 Q HA -0.202 4.145 4.340 0.012 0.000 0.201 159 Q C 2.132 178.154 176.000 0.037 0.000 0.972 159 Q CA 1.868 57.671 55.803 0.000 0.000 0.847 159 Q CB -0.171 28.562 28.738 -0.008 0.000 0.903 159 Q HN 0.678 nan 8.270 nan 0.000 0.433 160 K N -0.543 119.885 120.400 0.046 0.000 2.026 160 K HA -0.233 4.095 4.320 0.012 0.000 0.208 160 K C 2.016 178.659 176.600 0.072 0.000 1.048 160 K CA 1.529 57.837 56.287 0.034 0.000 0.929 160 K CB -0.390 32.099 32.500 -0.018 0.000 0.713 160 K HN 0.280 nan 8.250 nan 0.000 0.439 161 Y N 0.826 121.142 120.300 0.027 0.000 2.097 161 Y HA -0.301 4.257 4.550 0.013 0.000 0.282 161 Y C 2.077 178.022 175.900 0.075 0.000 1.152 161 Y CA 1.994 60.153 58.100 0.099 0.000 1.136 161 Y CB -0.598 38.057 38.460 0.326 0.000 0.975 161 Y HN 0.197 nan 8.280 nan 0.000 0.498 162 A N -0.711 122.211 122.820 0.170 0.000 1.892 162 A HA -0.228 4.099 4.320 0.012 0.000 0.218 162 A C 2.372 179.954 177.584 -0.003 0.000 1.188 162 A CA 2.285 54.359 52.037 0.063 0.000 0.631 162 A CB -1.437 17.593 19.000 0.050 0.000 0.822 162 A HN 0.370 nan 8.150 nan 0.000 0.447 163 V N 0.057 119.971 119.914 0.000 0.000 2.427 163 V HA -0.216 3.911 4.120 0.012 0.000 0.248 163 V C 2.757 178.829 176.094 -0.036 0.000 1.051 163 V CA 1.973 64.268 62.300 -0.008 0.000 1.048 163 V CB -0.745 31.075 31.823 -0.004 0.000 0.666 163 V HN 0.473 nan 8.190 nan 0.000 0.456 164 R N -0.189 120.267 120.500 -0.074 0.000 2.066 164 R HA -0.068 4.280 4.340 0.012 0.000 0.232 164 R C 2.237 178.461 176.300 -0.126 0.000 1.131 164 R CA 1.246 57.284 56.100 -0.102 0.000 0.955 164 R CB -1.098 29.115 30.300 -0.145 0.000 0.851 164 R HN 0.439 nan 8.270 nan 0.000 0.432 165 V N 0.579 120.374 119.914 -0.199 0.000 2.568 165 V HA -0.162 3.966 4.120 0.012 0.000 0.253 165 V C 2.181 178.235 176.094 -0.066 0.000 1.072 165 V CA 1.972 64.178 62.300 -0.157 0.000 1.084 165 V CB -0.881 30.828 31.823 -0.189 0.000 0.676 165 V HN 0.478 nan 8.190 nan 0.000 0.469 166 G N -1.202 107.573 108.800 -0.042 0.000 2.920 166 G HA2 0.352 4.319 3.960 0.012 0.000 0.208 166 G HA3 0.352 4.319 3.960 0.012 0.000 0.208 166 G C 1.185 176.082 174.900 -0.005 0.000 1.159 166 G CA 0.686 45.780 45.100 -0.010 0.000 0.784 166 G HN 0.914 nan 8.290 nan 0.000 0.535 167 G N -1.470 107.320 108.800 -0.018 0.000 2.184 167 G HA2 0.001 3.968 3.960 0.012 0.000 0.206 167 G HA3 0.001 3.968 3.960 0.012 0.000 0.206 167 G C 0.758 175.653 174.900 -0.008 0.000 0.995 167 G CA 0.118 45.212 45.100 -0.010 0.000 0.651 167 G HN 0.990 nan 8.290 nan 0.000 0.511 168 G N 0.332 109.126 108.800 -0.011 0.000 2.594 168 G HA2 0.687 4.655 3.960 0.012 0.000 0.243 168 G HA3 0.687 4.655 3.960 0.012 0.000 0.243 168 G C 0.686 175.575 174.900 -0.018 0.000 1.229 168 G CA 0.748 45.841 45.100 -0.012 0.000 0.843 168 G HN 1.450 nan 8.290 nan 0.000 0.578 209 Q N 2.715 122.504 119.800 -0.018 0.000 2.356 209 Q HA 0.841 5.188 4.340 0.012 0.000 0.270 209 Q C -1.018 174.968 176.000 -0.022 0.000 1.058 209 Q CA -0.397 55.392 55.803 -0.023 0.000 0.802 209 Q CB 2.103 30.825 28.738 -0.028 0.000 1.303 209 Q HN 1.122 nan 8.270 nan 0.000 0.444 210 I N 1.947 122.502 120.570 -0.025 0.000 2.321 210 I HA 0.410 4.588 4.170 0.012 0.000 0.291 210 I C -0.193 175.905 176.117 -0.031 0.000 0.998 210 I CA -0.539 60.749 61.300 -0.021 0.000 1.227 210 I CB 1.228 39.220 38.000 -0.013 0.000 1.368 210 I HN 0.800 nan 8.210 nan 0.000 0.466 211 E N 5.134 125.318 120.200 -0.026 0.000 2.105 211 E HA 0.514 4.871 4.350 0.012 0.000 0.285 211 E C -0.424 176.166 176.600 -0.018 0.000 1.055 211 E CA -0.246 56.133 56.400 -0.035 0.000 0.843 211 E CB 1.043 30.728 29.700 -0.026 0.000 1.067 211 E HN 1.055 nan 8.360 nan 0.000 0.398 212 V N 2.020 121.917 119.914 -0.029 0.000 2.630 212 V HA 0.414 4.541 4.120 0.012 0.000 0.305 212 V C 0.456 176.607 176.094 0.095 0.000 1.046 212 V CA -0.596 61.721 62.300 0.029 0.000 0.934 212 V CB 1.884 33.732 31.823 0.042 0.000 1.003 212 V HN 0.674 nan 8.190 nan 0.000 0.451 213 E N 1.375 121.666 120.200 0.152 0.000 2.307 213 E HA 0.223 4.580 4.350 0.012 0.000 0.195 213 E C 0.764 177.547 176.600 0.305 0.000 0.975 213 E CA 1.166 57.689 56.400 0.205 0.000 0.878 213 E CB 0.451 30.213 29.700 0.103 0.000 0.845 213 E HN 1.027 nan 8.360 nan 0.000 0.488 214 T N -1.333 113.371 114.554 0.250 0.000 2.853 214 T HA 0.120 4.477 4.350 0.012 0.000 0.311 214 T C 0.490 175.259 174.700 0.115 0.000 1.307 214 T CA -0.754 61.393 62.100 0.079 0.000 1.019 214 T CB 0.568 69.427 68.868 -0.016 0.000 1.264 214 T HN -0.128 nan 8.240 nan 0.000 0.497 215 L N 2.361 123.569 121.223 -0.024 0.000 2.103 215 L HA -0.112 4.236 4.340 0.012 0.000 0.215 215 L C 1.732 178.626 176.870 0.040 0.000 1.080 215 L CA 2.264 57.121 54.840 0.029 0.000 0.764 215 L CB -1.343 40.684 42.059 -0.053 0.000 0.890 215 L HN 0.782 nan 8.230 nan 0.000 0.435 216 D N -1.034 119.376 120.400 0.017 0.000 2.088 216 D HA -0.238 4.409 4.640 0.012 0.000 0.191 216 D C 2.187 178.510 176.300 0.038 0.000 0.992 216 D CA 1.283 55.294 54.000 0.019 0.000 0.831 216 D CB -0.167 40.639 40.800 0.009 0.000 0.973 216 D HN 0.367 nan 8.370 nan 0.000 0.447 217 Q N -0.289 119.543 119.800 0.053 0.000 2.291 217 Q HA -0.076 4.272 4.340 0.012 0.000 0.206 217 Q C 2.072 178.111 176.000 0.065 0.000 0.976 217 Q CA 0.393 56.231 55.803 0.058 0.000 0.875 217 Q CB -0.024 28.756 28.738 0.071 0.000 0.927 217 Q HN 0.324 nan 8.270 nan 0.000 0.450 218 L N -0.225 121.052 121.223 0.091 0.000 2.044 218 L HA -0.176 4.171 4.340 0.012 0.000 0.205 218 L C 2.688 179.589 176.870 0.051 0.000 1.075 218 L CA 1.517 56.408 54.840 0.084 0.000 0.747 218 L CB -0.384 41.757 42.059 0.136 0.000 0.903 218 L HN 0.179 nan 8.230 nan 0.000 0.435 219 R N -0.411 120.116 120.500 0.045 0.000 2.115 219 R HA -0.133 4.215 4.340 0.012 0.000 0.230 219 R C 1.939 178.252 176.300 0.022 0.000 1.111 219 R CA 1.955 58.072 56.100 0.029 0.000 0.976 219 R CB -2.175 28.139 30.300 0.023 0.000 0.870 219 R HN 0.595 nan 8.270 nan 0.000 0.445 220 T N 0.431 114.999 114.554 0.022 0.000 2.737 220 T HA 0.014 4.372 4.350 0.012 0.000 0.265 220 T C 2.455 177.163 174.700 0.015 0.000 1.038 220 T CA 1.372 63.482 62.100 0.016 0.000 1.144 220 T CB -0.533 68.344 68.868 0.016 0.000 0.866 220 T HN 0.626 nan 8.240 nan 0.000 0.434 221 A N 1.399 124.229 122.820 0.018 0.000 1.940 221 A HA 0.021 4.348 4.320 0.012 0.000 0.219 221 A C 2.284 179.872 177.584 0.008 0.000 1.176 221 A CA 1.202 53.246 52.037 0.012 0.000 0.631 221 A CB -0.893 18.115 19.000 0.013 0.000 0.814 221 A HN 0.504 nan 8.150 nan 0.000 0.446 222 L N -1.266 119.963 121.223 0.011 0.000 2.313 222 L HA -0.026 4.322 4.340 0.012 0.000 0.214 222 L C 2.598 179.472 176.870 0.006 0.000 1.119 222 L CA 0.670 55.515 54.840 0.008 0.000 0.809 222 L CB -0.260 41.806 42.059 0.011 0.000 0.933 222 L HN 0.405 nan 8.230 nan 0.000 0.449 223 A N -1.417 121.408 122.820 0.008 0.000 2.251 223 A HA 0.032 4.359 4.320 0.012 0.000 0.209 223 A C 1.673 179.260 177.584 0.004 0.000 1.187 223 A CA 0.841 52.882 52.037 0.006 0.000 0.823 223 A CB -1.052 17.952 19.000 0.007 0.000 0.846 223 A HN 0.586 nan 8.150 nan 0.000 0.486 224 H N -1.583 117.489 119.070 0.004 0.000 2.528 224 H HA 0.469 5.032 4.556 0.012 0.000 0.282 224 H C 1.414 176.742 175.328 0.000 0.000 1.097 224 H CA 0.351 56.400 56.048 0.002 0.000 1.121 224 H CB -0.544 29.219 29.762 0.002 0.000 1.590 224 H HN 1.359 nan 8.280 nan 0.000 0.553 225 G N -0.150 108.650 108.800 0.000 0.000 2.256 225 G HA2 0.164 4.131 3.960 0.012 0.000 0.272 225 G HA3 0.164 4.131 3.960 0.012 0.000 0.272 225 G C 0.524 175.422 174.900 -0.003 0.000 1.076 225 G CA 0.354 45.453 45.100 -0.001 0.000 0.882 225 G HN 1.714 nan 8.290 nan 0.000 0.497 226 A N -0.898 121.920 122.820 -0.004 0.000 2.351 226 A HA 0.871 5.199 4.320 0.012 0.000 0.257 226 A C 1.337 178.916 177.584 -0.009 0.000 1.087 226 A CA 1.364 53.397 52.037 -0.007 0.000 0.798 226 A CB 0.457 19.453 19.000 -0.007 0.000 1.033 226 A HN 1.852 nan 8.150 nan 0.000 0.488 227 R N 0.690 121.183 120.500 -0.012 0.000 2.103 227 R HA 0.435 4.782 4.340 0.012 0.000 0.212 227 R C 1.184 177.473 176.300 -0.018 0.000 1.107 227 R CA 1.617 57.709 56.100 -0.014 0.000 1.025 227 R CB -0.868 29.423 30.300 -0.015 0.000 0.929 227 R HN 1.795 nan 8.270 nan 0.000 0.456 228 S N -1.114 114.572 115.700 -0.022 0.000 2.569 228 S HA 0.712 5.190 4.470 0.012 0.000 0.280 228 S C -1.289 173.290 174.600 -0.036 0.000 1.111 228 S CA -0.295 57.887 58.200 -0.029 0.000 0.887 228 S CB 2.204 65.386 63.200 -0.030 0.000 1.095 228 S HN 0.483 nan 8.310 nan 0.000 0.476 229 V N 2.730 122.615 119.914 -0.049 0.000 2.711 229 V HA 0.500 4.627 4.120 0.012 0.000 0.304 229 V C -1.216 174.819 176.094 -0.100 0.000 1.097 229 V CA -0.686 61.575 62.300 -0.065 0.000 0.906 229 V CB 1.627 33.414 31.823 -0.059 0.000 1.015 229 V HN 0.965 nan 8.190 nan 0.000 0.427 230 L N 5.804 126.961 121.223 -0.110 0.000 2.265 230 L HA 0.612 4.959 4.340 0.012 0.000 0.288 230 L C -0.705 176.015 176.870 -0.250 0.000 1.058 230 L CA -0.083 54.669 54.840 -0.147 0.000 0.809 230 L CB 1.041 43.039 42.059 -0.102 0.000 1.179 230 L HN 0.506 nan 8.230 nan 0.000 0.429 231 L N 5.245 126.243 121.223 -0.376 0.000 2.325 231 L HA 0.319 4.666 4.340 0.012 0.000 0.284 231 L C -0.094 176.508 176.870 -0.447 0.000 1.089 231 L CA 0.282 54.671 54.840 -0.753 0.000 0.836 231 L CB 0.194 41.682 42.059 -0.952 0.000 1.184 231 L HN 0.572 nan 8.230 nan 0.000 0.444 232 D N 3.110 123.339 120.400 -0.286 0.000 2.232 232 D HA 0.287 4.934 4.640 0.012 0.000 0.242 232 D C 0.797 177.197 176.300 0.167 0.000 1.093 232 D CA 0.079 54.061 54.000 -0.030 0.000 0.845 232 D CB 0.870 41.677 40.800 0.012 0.000 1.124 232 D HN 0.479 nan 8.370 nan 0.000 0.467 233 N N 2.020 120.797 118.700 0.128 0.000 3.084 233 N HA -0.283 4.464 4.740 0.012 0.000 0.197 233 N C -0.500 175.183 175.510 0.288 0.000 0.452 233 N CA 1.579 54.732 53.050 0.172 0.000 1.891 233 N CB -1.126 37.451 38.487 0.149 0.000 1.456 233 N HN 0.504 nan 8.380 nan 0.000 0.380 234 F N -0.813 119.135 119.950 -0.004 0.000 2.059 234 F HA 0.022 4.557 4.527 0.012 0.000 0.432 234 F C 1.138 176.936 175.800 -0.003 0.000 1.193 234 F CA 0.975 58.973 58.000 -0.004 0.000 1.391 234 F CB -1.370 37.627 39.000 -0.005 0.000 2.224 234 F HN 0.675 nan 8.300 nan 0.000 0.727 235 T N 3.714 118.286 114.554 0.031 0.000 2.904 235 T HA 0.559 4.916 4.350 0.012 0.000 0.290 235 T C 1.441 176.179 174.700 0.063 0.000 1.018 235 T CA -0.331 61.784 62.100 0.024 0.000 1.075 235 T CB 0.535 69.382 68.868 -0.035 0.000 0.986 235 T HN 0.710 nan 8.240 nan 0.000 0.523 236 L N 0.863 122.117 121.223 0.051 0.000 2.051 236 L HA -0.197 4.150 4.340 0.012 0.000 0.214 236 L C 2.365 179.263 176.870 0.047 0.000 1.076 236 L CA 1.790 56.661 54.840 0.052 0.000 0.758 236 L CB -0.109 41.971 42.059 0.034 0.000 0.890 236 L HN 0.863 nan 8.230 nan 0.000 0.433 237 D N -0.572 119.842 120.400 0.023 0.000 2.103 237 D HA -0.175 4.473 4.640 0.012 0.000 0.199 237 D C 2.308 178.614 176.300 0.012 0.000 0.978 237 D CA 1.179 55.185 54.000 0.010 0.000 0.829 237 D CB 0.025 40.820 40.800 -0.009 0.000 0.981 237 D HN 0.173 nan 8.370 nan 0.000 0.464 238 M N -0.674 118.916 119.600 -0.016 0.000 2.202 238 M HA -0.166 4.321 4.480 0.012 0.000 0.262 238 M C 2.187 178.574 176.300 0.145 0.000 1.063 238 M CA 1.175 56.441 55.300 -0.058 0.000 1.097 238 M CB -0.192 32.197 32.600 -0.352 0.000 1.382 238 M HN 0.135 nan 8.290 nan 0.000 0.413 239 M N -0.975 118.757 119.600 0.220 0.000 2.077 239 M HA -0.175 4.313 4.480 0.012 0.000 0.261 239 M C 2.329 178.701 176.300 0.121 0.000 1.070 239 M CA 1.674 57.109 55.300 0.225 0.000 1.125 239 M CB -0.482 32.208 32.600 0.151 0.000 1.339 239 M HN 0.129 nan 8.290 nan 0.000 0.409 240 R N 0.499 121.046 120.500 0.078 0.000 2.105 240 R HA -0.200 4.147 4.340 0.012 0.000 0.239 240 R C 1.830 178.157 176.300 0.045 0.000 1.135 240 R CA 1.959 58.088 56.100 0.049 0.000 0.967 240 R CB -0.265 30.056 30.300 0.034 0.000 0.861 240 R HN 0.291 nan 8.270 nan 0.000 0.442 241 D N -0.346 120.082 120.400 0.047 0.000 2.087 241 D HA -0.139 4.508 4.640 0.012 0.000 0.192 241 D C 1.671 178.006 176.300 0.059 0.000 0.993 241 D CA 1.879 55.902 54.000 0.038 0.000 0.828 241 D CB -0.244 40.567 40.800 0.018 0.000 0.968 241 D HN 0.307 nan 8.370 nan 0.000 0.448 242 A N 0.023 122.907 122.820 0.105 0.000 1.933 242 A HA -0.120 4.207 4.320 0.012 0.000 0.218 242 A C 2.615 180.243 177.584 0.073 0.000 1.175 242 A CA 1.614 53.726 52.037 0.126 0.000 0.628 242 A CB -0.823 18.324 19.000 0.244 0.000 0.814 242 A HN 0.217 nan 8.150 nan 0.000 0.444 243 V N -0.099 119.851 119.914 0.060 0.000 2.282 243 V HA -0.340 3.788 4.120 0.012 0.000 0.249 243 V C 3.308 179.418 176.094 0.027 0.000 1.057 243 V CA 2.852 65.173 62.300 0.034 0.000 1.032 243 V CB -1.501 30.339 31.823 0.029 0.000 0.645 243 V HN 0.772 nan 8.190 nan 0.000 0.447 244 R N -0.495 120.022 120.500 0.028 0.000 2.066 244 R HA -0.104 4.243 4.340 0.012 0.000 0.232 244 R C 2.301 178.613 176.300 0.020 0.000 1.131 244 R CA 1.785 57.898 56.100 0.021 0.000 0.955 244 R CB -1.513 28.798 30.300 0.019 0.000 0.851 244 R HN 0.422 nan 8.270 nan 0.000 0.432 245 V N 1.256 121.186 119.914 0.027 0.000 2.453 245 V HA -0.271 3.856 4.120 0.012 0.000 0.252 245 V C 2.507 178.613 176.094 0.021 0.000 1.068 245 V CA 2.558 64.873 62.300 0.025 0.000 1.070 245 V CB -0.562 31.282 31.823 0.035 0.000 0.664 245 V HN 0.692 nan 8.190 nan 0.000 0.461 246 T N -1.764 112.803 114.554 0.022 0.000 2.755 246 T HA 0.098 4.456 4.350 0.012 0.000 0.251 246 T C 1.695 176.400 174.700 0.009 0.000 1.044 246 T CA 2.365 64.474 62.100 0.014 0.000 1.154 246 T CB -0.286 68.589 68.868 0.012 0.000 0.866 246 T HN 0.756 nan 8.240 nan 0.000 0.416 247 E N 0.351 120.556 120.200 0.008 0.000 3.989 247 E HA -0.209 4.149 4.350 0.012 0.000 0.213 247 E C 0.844 177.445 176.600 0.002 0.000 1.243 247 E CA 1.767 58.171 56.400 0.005 0.000 2.156 247 E CB -2.051 27.652 29.700 0.005 0.000 1.852 247 E HN 0.953 nan 8.360 nan 0.000 0.298 248 G N -2.790 106.011 108.800 0.001 0.000 2.597 248 G HA2 0.695 4.662 3.960 0.012 0.000 0.317 248 G HA3 0.695 4.662 3.960 0.012 0.000 0.317 248 G C 1.117 176.015 174.900 -0.003 0.000 1.230 248 G CA 2.140 47.239 45.100 -0.002 0.000 0.996 248 G HN 2.164 nan 8.290 nan 0.000 0.490 249 R N -2.342 118.155 120.500 -0.005 0.000 3.951 249 R HA -0.057 4.291 4.340 0.012 0.000 0.352 249 R C 1.451 177.746 176.300 -0.009 0.000 1.178 249 R CA 2.282 58.378 56.100 -0.007 0.000 0.949 249 R CB -2.453 27.845 30.300 -0.004 0.000 1.452 249 R HN 2.410 nan 8.270 nan 0.000 0.540 250 A N 0.224 123.038 122.820 -0.010 0.000 2.243 250 A HA 0.709 5.037 4.320 0.012 0.000 0.195 250 A C 2.516 180.087 177.584 -0.021 0.000 1.405 250 A CA 2.324 54.353 52.037 -0.014 0.000 0.651 250 A CB -0.899 18.094 19.000 -0.012 0.000 1.010 250 A HN 2.591 nan 8.150 nan 0.000 0.506 251 V N -0.867 119.034 119.914 -0.022 0.000 5.919 251 V HA -0.133 3.994 4.120 0.012 0.000 0.195 251 V C -0.080 175.991 176.094 -0.038 0.000 0.690 251 V CA 1.348 63.632 62.300 -0.028 0.000 0.572 251 V CB -1.882 29.925 31.823 -0.026 0.000 0.449 251 V HN 0.537 nan 8.190 nan 0.000 0.430 252 L N 3.167 124.364 121.223 -0.042 0.000 2.275 252 L HA 0.749 5.097 4.340 0.012 0.000 0.288 252 L C 0.345 177.172 176.870 -0.072 0.000 1.046 252 L CA -0.173 54.629 54.840 -0.062 0.000 0.805 252 L CB 1.792 43.817 42.059 -0.056 0.000 1.193 252 L HN 0.820 nan 8.230 nan 0.000 0.426 253 E N 2.575 122.717 120.200 -0.096 0.000 2.238 253 E HA 0.576 4.933 4.350 0.012 0.000 0.267 253 E C -1.655 174.870 176.600 -0.125 0.000 0.887 253 E CA -0.730 55.614 56.400 -0.093 0.000 0.769 253 E CB 2.597 32.249 29.700 -0.079 0.000 1.187 253 E HN 0.284 nan 8.360 nan 0.000 0.416 254 V N 2.955 122.806 119.914 -0.104 0.000 2.409 254 V HA 0.217 4.344 4.120 0.012 0.000 0.291 254 V C 0.083 176.125 176.094 -0.088 0.000 1.020 254 V CA -0.552 61.684 62.300 -0.106 0.000 0.848 254 V CB 1.635 33.410 31.823 -0.079 0.000 0.990 254 V HN 0.708 nan 8.190 nan 0.000 0.430 255 S N 2.797 118.448 115.700 -0.082 0.000 2.574 255 S HA 0.223 4.700 4.470 0.012 0.000 0.242 255 S C 1.528 176.097 174.600 -0.052 0.000 0.982 255 S CA 0.152 58.310 58.200 -0.070 0.000 0.977 255 S CB 0.640 63.804 63.200 -0.060 0.000 0.814 255 S HN 0.986 nan 8.310 nan 0.000 0.464 256 G N 2.260 111.035 108.800 -0.042 0.000 2.203 256 G HA2 0.164 4.131 3.960 0.012 0.000 0.178 256 G HA3 0.164 4.131 3.960 0.012 0.000 0.178 256 G C 0.506 175.402 174.900 -0.007 0.000 1.480 256 G CA 0.549 45.643 45.100 -0.011 0.000 0.966 256 G HN 0.588 nan 8.290 nan 0.000 0.424 257 G N -0.868 107.934 108.800 0.003 0.000 2.788 257 G HA2 0.505 4.472 3.960 0.012 0.000 0.327 257 G HA3 0.505 4.472 3.960 0.012 0.000 0.327 257 G C -1.146 173.755 174.900 0.002 0.000 1.249 257 G CA -0.093 45.010 45.100 0.004 0.000 1.063 257 G HN 0.775 nan 8.290 nan 0.000 0.497 258 V N 3.259 123.160 119.914 -0.023 0.000 2.472 258 V HA 0.863 4.991 4.120 0.012 0.000 0.290 258 V C -0.625 175.485 176.094 0.025 0.000 1.037 258 V CA -0.670 61.611 62.300 -0.031 0.000 0.908 258 V CB 1.428 33.171 31.823 -0.134 0.000 0.985 258 V HN 0.976 nan 8.190 nan 0.000 0.454 259 N N 3.168 121.946 118.700 0.130 0.000 3.046 259 N HA 0.399 5.146 4.740 0.012 0.000 0.243 259 N C 0.324 176.012 175.510 0.296 0.000 1.452 259 N CA -0.147 53.048 53.050 0.242 0.000 0.882 259 N CB 0.652 39.213 38.487 0.124 0.000 1.425 259 N HN 0.657 nan 8.380 nan 0.000 0.517 260 F N -0.565 119.494 119.950 0.182 0.000 2.192 260 F HA -0.174 4.361 4.527 0.012 0.000 0.301 260 F C 1.625 177.450 175.800 0.042 0.000 1.079 260 F CA 2.301 60.312 58.000 0.019 0.000 1.303 260 F CB -0.892 38.048 39.000 -0.099 0.000 1.024 260 F HN 0.624 nan 8.300 nan 0.000 0.494 261 D N -0.415 120.016 120.400 0.052 0.000 2.110 261 D HA -0.075 4.572 4.640 0.012 0.000 0.202 261 D C 2.308 178.639 176.300 0.052 0.000 0.975 261 D CA 2.510 56.533 54.000 0.038 0.000 0.839 261 D CB -1.104 39.714 40.800 0.029 0.000 0.996 261 D HN 0.531 nan 8.370 nan 0.000 0.464 262 T N -1.176 113.418 114.554 0.066 0.000 3.160 262 T HA 0.045 4.402 4.350 0.012 0.000 0.257 262 T C 1.839 176.577 174.700 0.064 0.000 1.147 262 T CA 0.242 62.376 62.100 0.057 0.000 1.064 262 T CB -0.128 68.769 68.868 0.048 0.000 0.949 262 T HN -0.075 nan 8.240 nan 0.000 0.526 263 V N 0.521 120.491 119.914 0.094 0.000 2.685 263 V HA 0.152 4.279 4.120 0.012 0.000 0.244 263 V C 3.384 179.521 176.094 0.072 0.000 1.054 263 V CA 1.129 63.489 62.300 0.100 0.000 1.076 263 V CB -1.282 30.666 31.823 0.208 0.000 0.725 263 V HN 0.617 nan 8.190 nan 0.000 0.467 264 R N 1.160 121.698 120.500 0.063 0.000 2.103 264 R HA -0.174 4.174 4.340 0.012 0.000 0.234 264 R C 2.454 178.775 176.300 0.034 0.000 1.132 264 R CA 2.573 58.698 56.100 0.042 0.000 0.925 264 R CB -1.643 28.676 30.300 0.031 0.000 0.842 264 R HN 0.608 nan 8.270 nan 0.000 0.430 265 A N 0.961 123.800 122.820 0.032 0.000 1.892 265 A HA -0.092 4.235 4.320 0.012 0.000 0.218 265 A C 2.486 180.086 177.584 0.028 0.000 1.188 265 A CA 1.821 53.875 52.037 0.028 0.000 0.631 265 A CB -0.422 18.595 19.000 0.028 0.000 0.822 265 A HN 0.562 nan 8.150 nan 0.000 0.447 266 I N -0.648 119.940 120.570 0.030 0.000 2.315 266 I HA -0.255 3.923 4.170 0.012 0.000 0.248 266 I C 2.966 179.094 176.117 0.018 0.000 1.117 266 I CA 1.133 62.448 61.300 0.025 0.000 1.404 266 I CB -0.682 37.329 38.000 0.019 0.000 1.071 266 I HN 0.414 nan 8.210 nan 0.000 0.419 267 A N 0.584 123.417 122.820 0.020 0.000 1.873 267 A HA -0.244 4.083 4.320 0.012 0.000 0.215 267 A C 2.154 179.748 177.584 0.016 0.000 1.186 267 A CA 1.704 53.751 52.037 0.016 0.000 0.616 267 A CB -0.606 18.408 19.000 0.022 0.000 0.823 267 A HN 0.306 nan 8.150 nan 0.000 0.442 268 E N -0.542 119.670 120.200 0.019 0.000 2.136 268 E HA -0.195 4.163 4.350 0.012 0.000 0.202 268 E C 1.979 178.589 176.600 0.017 0.000 1.019 268 E CA 1.918 58.328 56.400 0.017 0.000 0.819 268 E CB -0.736 28.975 29.700 0.018 0.000 0.739 268 E HN 0.525 nan 8.360 nan 0.000 0.458 269 T N -1.634 112.932 114.554 0.020 0.000 2.792 269 T HA -0.197 4.160 4.350 0.012 0.000 0.268 269 T C 1.336 176.048 174.700 0.021 0.000 1.059 269 T CA 1.660 63.774 62.100 0.024 0.000 1.136 269 T CB -0.444 68.443 68.868 0.031 0.000 0.846 269 T HN 0.546 nan 8.240 nan 0.000 0.489 270 G N -0.141 108.668 108.800 0.015 0.000 2.218 270 G HA2 -0.247 3.721 3.960 0.012 0.000 0.216 270 G HA3 -0.247 3.721 3.960 0.012 0.000 0.216 270 G C 0.402 175.305 174.900 0.005 0.000 0.994 270 G CA 0.061 45.167 45.100 0.010 0.000 0.637 270 G HN 1.021 nan 8.290 nan 0.000 0.505 271 V N -0.701 119.214 119.914 0.003 0.000 3.367 271 V HA 0.440 4.567 4.120 0.012 0.000 0.304 271 V C 1.156 177.242 176.094 -0.013 0.000 1.131 271 V CA 1.604 63.898 62.300 -0.010 0.000 1.233 271 V CB 0.492 32.303 31.823 -0.019 0.000 1.021 271 V HN 0.212 nan 8.190 nan 0.000 0.497 272 D N 0.793 121.180 120.400 -0.022 0.000 2.269 272 D HA 0.295 4.942 4.640 0.012 0.000 0.220 272 D C 1.186 177.470 176.300 -0.025 0.000 0.962 272 D CA 1.501 55.489 54.000 -0.021 0.000 0.884 272 D CB -0.054 40.732 40.800 -0.022 0.000 1.023 272 D HN 0.929 nan 8.370 nan 0.000 0.484 273 R N 0.683 121.161 120.500 -0.036 0.000 2.532 273 R HA 0.695 5.042 4.340 0.012 0.000 0.297 273 R C -1.157 175.111 176.300 -0.054 0.000 0.984 273 R CA -0.532 55.543 56.100 -0.041 0.000 0.884 273 R CB 0.063 30.338 30.300 -0.042 0.000 1.182 273 R HN 0.085 nan 8.270 nan 0.000 0.442 274 I N 2.377 122.912 120.570 -0.058 0.000 2.378 274 I HA 0.437 4.614 4.170 0.012 0.000 0.291 274 I C 0.501 176.555 176.117 -0.105 0.000 0.992 274 I CA -0.857 60.395 61.300 -0.081 0.000 1.154 274 I CB 2.266 40.218 38.000 -0.080 0.000 1.315 274 I HN 0.815 nan 8.210 nan 0.000 0.448 275 S N 6.908 122.540 115.700 -0.113 0.000 2.549 275 S HA 0.907 5.384 4.470 0.012 0.000 0.297 275 S C -0.583 173.920 174.600 -0.160 0.000 1.115 275 S CA -0.582 57.550 58.200 -0.114 0.000 1.059 275 S CB 1.955 65.108 63.200 -0.078 0.000 1.046 275 S HN 0.477 nan 8.310 nan 0.000 0.506 276 I N -1.904 118.573 120.570 -0.156 0.000 3.195 276 I HA 1.045 5.222 4.170 0.012 0.000 0.313 276 I C 0.059 176.124 176.117 -0.086 0.000 1.237 276 I CA -0.693 60.502 61.300 -0.176 0.000 0.963 276 I CB 1.458 39.263 38.000 -0.325 0.000 1.278 276 I HN 1.052 nan 8.210 nan 0.000 0.460 277 G N 0.100 108.868 108.800 -0.054 0.000 2.554 277 G HA2 0.612 4.580 3.960 0.012 0.000 0.306 277 G HA3 0.612 4.580 3.960 0.012 0.000 0.306 277 G C 0.004 174.903 174.900 -0.002 0.000 1.320 277 G CA -0.164 44.923 45.100 -0.021 0.000 0.800 277 G HN 1.053 nan 8.290 nan 0.000 0.481 278 A N -0.838 121.981 122.820 -0.002 0.000 1.972 278 A HA 0.127 4.455 4.320 0.012 0.000 0.219 278 A C 1.932 179.518 177.584 0.005 0.000 1.169 278 A CA 1.486 53.524 52.037 0.002 0.000 0.635 278 A CB -0.301 18.692 19.000 -0.012 0.000 0.810 278 A HN 0.544 nan 8.150 nan 0.000 0.446 279 L N 0.534 121.756 121.223 -0.002 0.000 2.612 279 L HA 0.135 4.482 4.340 0.012 0.000 0.230 279 L C 0.470 177.342 176.870 0.003 0.000 1.140 279 L CA 0.739 55.579 54.840 -0.001 0.000 0.896 279 L CB -1.285 40.772 42.059 -0.005 0.000 1.065 279 L HN 0.144 nan 8.230 nan 0.000 0.447 280 T N 0.322 114.880 114.554 0.007 0.000 2.909 280 T HA 0.149 4.507 4.350 0.012 0.000 0.286 280 T C 0.479 175.207 174.700 0.046 0.000 1.002 280 T CA -0.488 61.619 62.100 0.012 0.000 1.074 280 T CB 1.816 70.674 68.868 -0.015 0.000 0.984 280 T HN -0.041 nan 8.240 nan 0.000 0.495 281 K N 1.583 122.015 120.400 0.053 0.000 2.295 281 K HA 0.044 4.371 4.320 0.012 0.000 0.270 281 K C -0.116 176.554 176.600 0.116 0.000 1.011 281 K CA 0.089 56.415 56.287 0.066 0.000 0.953 281 K CB 0.349 32.880 32.500 0.052 0.000 0.956 281 K HN 0.666 nan 8.250 nan 0.000 0.477 282 D N -0.121 120.329 120.400 0.084 0.000 3.028 282 D HA -0.179 4.468 4.640 0.012 0.000 0.207 282 D C -0.121 176.230 176.300 0.085 0.000 1.100 282 D CA 1.256 55.298 54.000 0.071 0.000 0.995 282 D CB -1.444 39.398 40.800 0.069 0.000 1.108 282 D HN 0.380 nan 8.370 nan 0.000 0.421 283 V N -0.718 119.262 119.914 0.111 0.000 2.347 283 V HA 0.776 4.903 4.120 0.012 0.000 0.280 283 V C 0.155 176.280 176.094 0.051 0.000 1.021 283 V CA -0.518 61.841 62.300 0.098 0.000 0.847 283 V CB 1.515 33.410 31.823 0.118 0.000 0.990 283 V HN 0.224 nan 8.190 nan 0.000 0.444 284 R N 4.607 125.128 120.500 0.035 0.000 2.836 284 R HA 0.924 5.271 4.340 0.012 0.000 0.269 284 R C -0.151 176.165 176.300 0.026 0.000 1.010 284 R CA -0.440 55.674 56.100 0.023 0.000 0.930 284 R CB 1.711 32.020 30.300 0.015 0.000 1.218 284 R HN 0.962 nan 8.270 nan 0.000 0.473 285 A N 1.122 123.957 122.820 0.026 0.000 2.520 285 A HA 0.244 4.571 4.320 0.012 0.000 0.235 285 A C -0.156 177.465 177.584 0.061 0.000 1.065 285 A CA 0.113 52.176 52.037 0.043 0.000 0.764 285 A CB 0.044 19.064 19.000 0.035 0.000 1.002 285 A HN 0.647 nan 8.150 nan 0.000 0.502 286 T N 1.956 116.577 114.554 0.113 0.000 2.856 286 T HA 0.255 4.612 4.350 0.012 0.000 0.292 286 T C -0.050 174.730 174.700 0.134 0.000 0.980 286 T CA -0.043 62.117 62.100 0.101 0.000 1.091 286 T CB 0.656 69.615 68.868 0.151 0.000 0.936 286 T HN 0.689 nan 8.240 nan 0.000 0.503 287 D N 1.745 122.153 120.400 0.013 0.000 2.383 287 D HA 0.179 4.826 4.640 0.012 0.000 0.252 287 D C -1.018 175.247 176.300 -0.058 0.000 1.166 287 D CA 0.285 54.299 54.000 0.023 0.000 0.879 287 D CB 0.172 40.958 40.800 -0.023 0.000 1.164 287 D HN 0.430 nan 8.370 nan 0.000 0.462 288 Y N 0.731 121.047 120.300 0.027 0.000 2.545 288 Y HA 0.402 4.960 4.550 0.013 0.000 0.348 288 Y C 0.541 176.462 175.900 0.036 0.000 1.002 288 Y CA -0.801 57.319 58.100 0.034 0.000 1.039 288 Y CB 2.026 40.517 38.460 0.051 0.000 1.271 288 Y HN 0.359 nan 8.280 nan 0.000 0.467 289 S N 1.579 117.392 115.700 0.187 0.000 2.709 289 S HA 0.813 5.291 4.470 0.012 0.000 0.302 289 S C -1.071 173.611 174.600 0.136 0.000 1.127 289 S CA -0.979 57.302 58.200 0.136 0.000 0.905 289 S CB 2.387 65.634 63.200 0.078 0.000 1.151 289 S HN 0.706 nan 8.310 nan 0.000 0.510 290 M N 1.205 120.866 119.600 0.102 0.000 2.182 290 M HA 0.624 5.112 4.480 0.012 0.000 0.266 290 M C -0.458 175.878 176.300 0.061 0.000 0.989 290 M CA -0.240 55.114 55.300 0.090 0.000 1.003 290 M CB 1.594 34.262 32.600 0.113 0.000 1.812 290 M HN 1.107 nan 8.290 nan 0.000 0.472 291 R N 0.000 120.528 120.500 0.046 0.000 2.786 291 R HA 0.000 4.347 4.340 0.012 0.000 0.208 291 R CA 0.000 56.119 56.100 0.032 0.000 0.921 291 R CB 0.000 30.316 30.300 0.026 0.000 0.687 291 R HN 0.000 nan 8.270 nan 0.000 0.535