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 2yz7_1_G DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 3.351 124.561 121.223 -0.023 0.000 2.805 2 L HA 0.268 4.608 4.340 0.000 0.000 0.237 2 L C 0.356 177.202 176.870 -0.040 0.000 1.252 2 L CA -0.175 54.646 54.840 -0.032 0.000 1.064 2 L CB -0.444 41.606 42.059 -0.015 0.000 1.361 2 L HN 0.586 nan 8.230 nan 0.000 0.474 3 K N 0.332 120.708 120.400 -0.039 0.000 2.485 3 K HA 0.149 4.469 4.320 0.000 0.000 0.277 3 K C 1.290 177.860 176.600 -0.050 0.000 0.990 3 K CA 0.870 57.138 56.287 -0.033 0.000 0.994 3 K CB 0.477 32.961 32.500 -0.026 0.000 0.906 3 K HN 0.343 nan 8.250 nan 0.000 0.488 4 G N 1.811 110.591 108.800 -0.034 0.000 2.253 4 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 4 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 4 G C -0.094 174.780 174.900 -0.044 0.000 0.998 4 G CA -0.062 45.013 45.100 -0.042 0.000 0.621 4 G HN 0.460 nan 8.290 nan 0.000 0.524 5 K N 0.882 121.255 120.400 -0.045 0.000 2.326 5 K HA 0.466 4.786 4.320 0.000 0.000 0.275 5 K C 0.018 176.620 176.600 0.003 0.000 1.018 5 K CA 0.074 56.342 56.287 -0.032 0.000 0.962 5 K CB 1.070 33.553 32.500 -0.027 0.000 0.953 5 K HN 0.215 nan 8.250 nan 0.000 0.475 6 K N 1.023 121.430 120.400 0.012 0.000 2.235 6 K HA 0.495 4.815 4.320 0.000 0.000 0.266 6 K C -0.637 175.982 176.600 0.032 0.000 0.980 6 K CA -0.388 55.916 56.287 0.029 0.000 0.849 6 K CB 1.967 34.475 32.500 0.013 0.000 1.098 6 K HN 0.648 nan 8.250 nan 0.000 0.445 7 A N 1.889 124.737 122.820 0.045 0.000 2.380 7 A HA 0.811 5.131 4.320 0.000 0.000 0.315 7 A C -1.176 176.438 177.584 0.050 0.000 1.101 7 A CA -0.776 51.288 52.037 0.044 0.000 0.771 7 A CB 1.330 20.358 19.000 0.046 0.000 1.287 7 A HN 0.405 nan 8.150 nan 0.000 0.436 8 V N 1.695 121.638 119.914 0.047 0.000 2.525 8 V HA 0.501 4.621 4.120 0.000 0.000 0.299 8 V C -0.884 175.271 176.094 0.102 0.000 1.034 8 V CA -0.406 61.935 62.300 0.068 0.000 0.863 8 V CB 1.624 33.458 31.823 0.019 0.000 0.999 8 V HN 0.709 nan 8.190 nan 0.000 0.423 9 V N 3.905 123.897 119.914 0.129 0.000 2.487 9 V HA 0.587 4.707 4.120 0.000 0.000 0.298 9 V C 0.372 176.538 176.094 0.120 0.000 1.028 9 V CA -0.494 61.869 62.300 0.105 0.000 0.860 9 V CB 2.281 34.153 31.823 0.081 0.000 0.991 9 V HN 0.979 nan 8.190 nan 0.000 0.427 10 T N 0.574 115.171 114.554 0.071 0.000 2.902 10 T HA 0.575 4.925 4.350 0.000 0.000 0.280 10 T C 0.976 175.653 174.700 -0.038 0.000 0.992 10 T CA 0.260 62.345 62.100 -0.025 0.000 1.015 10 T CB 1.405 70.211 68.868 -0.103 0.000 1.044 10 T HN 2.029 nan 8.240 nan 0.000 0.520 11 G N 1.154 109.897 108.800 -0.095 0.000 2.395 11 G HA2 -0.216 3.744 3.960 0.000 0.000 0.300 11 G HA3 -0.216 3.744 3.960 0.000 0.000 0.300 11 G C 0.376 175.283 174.900 0.012 0.000 0.998 11 G CA 0.405 45.472 45.100 -0.056 0.000 1.046 11 G HN 1.752 nan 8.290 nan 0.000 0.513 12 S N -1.604 114.122 115.700 0.043 0.000 2.624 12 S HA 0.336 4.806 4.470 0.000 0.000 0.246 12 S C 1.553 176.215 174.600 0.103 0.000 1.072 12 S CA 0.730 58.976 58.200 0.076 0.000 1.045 12 S CB 0.473 63.726 63.200 0.088 0.000 0.851 12 S HN 0.983 nan 8.310 nan 0.000 0.480 13 T N -0.834 113.784 114.554 0.106 0.000 3.118 13 T HA 0.280 4.630 4.350 0.000 0.000 0.260 13 T C 0.921 175.673 174.700 0.087 0.000 1.139 13 T CA 0.647 62.817 62.100 0.116 0.000 1.085 13 T CB -0.460 68.484 68.868 0.128 0.000 0.934 13 T HN 0.839 nan 8.240 nan 0.000 0.518 14 S N -1.338 114.410 115.700 0.079 0.000 2.764 14 S HA 0.578 5.048 4.470 0.000 0.000 0.289 14 S C 0.674 175.313 174.600 0.065 0.000 1.235 14 S CA -0.372 57.868 58.200 0.068 0.000 1.081 14 S CB 0.540 63.778 63.200 0.062 0.000 1.319 14 S HN 1.317 nan 8.310 nan 0.000 0.492 15 G N 1.224 110.059 108.800 0.059 0.000 2.578 15 G HA2 -0.237 3.723 3.960 0.000 0.000 0.313 15 G HA3 -0.237 3.723 3.960 0.000 0.000 0.313 15 G C 0.671 175.608 174.900 0.062 0.000 1.324 15 G CA 0.757 45.893 45.100 0.060 0.000 0.955 15 G HN 1.297 nan 8.290 nan 0.000 0.541 16 I N 1.955 122.565 120.570 0.067 0.000 2.118 16 I HA -0.103 4.067 4.170 0.000 0.000 0.241 16 I C 3.204 179.355 176.117 0.057 0.000 1.070 16 I CA 2.816 64.155 61.300 0.064 0.000 1.327 16 I CB -1.202 36.840 38.000 0.070 0.000 1.034 16 I HN 0.780 nan 8.210 nan 0.000 0.405 17 G N 0.333 109.167 108.800 0.057 0.000 2.553 17 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 17 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 17 G C 1.691 176.628 174.900 0.061 0.000 1.195 17 G CA 1.260 46.393 45.100 0.054 0.000 0.779 17 G HN 0.390 nan 8.290 nan 0.000 0.577 18 L N 1.546 122.810 121.223 0.069 0.000 2.042 18 L HA 0.078 4.418 4.340 0.000 0.000 0.210 18 L C 2.996 179.907 176.870 0.069 0.000 1.076 18 L CA 2.327 57.213 54.840 0.077 0.000 0.749 18 L CB -0.865 41.241 42.059 0.080 0.000 0.893 18 L HN 0.264 nan 8.230 nan 0.000 0.432 19 A N -0.806 122.050 122.820 0.060 0.000 2.070 19 A HA -0.185 4.135 4.320 0.000 0.000 0.220 19 A C 2.171 179.775 177.584 0.034 0.000 1.159 19 A CA 1.979 54.047 52.037 0.051 0.000 0.656 19 A CB -0.533 18.497 19.000 0.049 0.000 0.800 19 A HN 0.608 nan 8.150 nan 0.000 0.453 20 M N -1.042 118.580 119.600 0.036 0.000 2.248 20 M HA 0.039 4.519 4.480 0.000 0.000 0.265 20 M C 2.571 178.878 176.300 0.012 0.000 1.079 20 M CA 1.072 56.386 55.300 0.024 0.000 1.150 20 M CB -0.510 32.110 32.600 0.033 0.000 1.366 20 M HN 0.395 nan 8.290 nan 0.000 0.433 21 A N 0.872 123.712 122.820 0.032 0.000 1.851 21 A HA -0.169 4.151 4.320 0.000 0.000 0.216 21 A C 2.251 179.829 177.584 -0.010 0.000 1.195 21 A CA 2.517 54.575 52.037 0.035 0.000 0.622 21 A CB -1.391 17.655 19.000 0.076 0.000 0.831 21 A HN 0.435 nan 8.150 nan 0.000 0.444 22 T N -0.600 113.959 114.554 0.008 0.000 2.685 22 T HA -0.201 4.149 4.350 0.000 0.000 0.268 22 T C 1.881 176.391 174.700 -0.317 0.000 1.034 22 T CA 2.052 64.120 62.100 -0.053 0.000 1.149 22 T CB -0.247 68.670 68.868 0.082 0.000 0.860 22 T HN 0.615 nan 8.240 nan 0.000 0.449 23 E N 0.261 120.359 120.200 -0.171 0.000 2.158 23 E HA 0.093 4.443 4.350 0.000 0.000 0.191 23 E C 2.025 178.521 176.600 -0.173 0.000 0.982 23 E CA 0.463 56.758 56.400 -0.176 0.000 0.823 23 E CB -0.280 29.380 29.700 -0.067 0.000 0.766 23 E HN 0.441 nan 8.360 nan 0.000 0.468 24 L N -0.364 120.787 121.223 -0.121 0.000 2.027 24 L HA -0.097 4.243 4.340 0.000 0.000 0.206 24 L C 2.429 179.225 176.870 -0.124 0.000 1.074 24 L CA 1.162 55.954 54.840 -0.080 0.000 0.745 24 L CB -0.518 41.526 42.059 -0.026 0.000 0.898 24 L HN 0.195 nan 8.230 nan 0.000 0.433 25 A N 0.137 122.851 122.820 -0.175 0.000 1.902 25 A HA -0.270 4.051 4.320 0.000 0.000 0.217 25 A C 2.355 179.748 177.584 -0.318 0.000 1.181 25 A CA 2.010 53.946 52.037 -0.169 0.000 0.623 25 A CB -0.515 18.449 19.000 -0.059 0.000 0.818 25 A HN 0.354 nan 8.150 nan 0.000 0.443 26 K N -0.153 119.807 120.400 -0.734 0.000 2.152 26 K HA -0.097 4.223 4.320 0.000 0.000 0.206 26 K C 1.765 178.235 176.600 -0.217 0.000 1.048 26 K CA 1.288 57.180 56.287 -0.659 0.000 0.933 26 K CB -0.295 31.768 32.500 -0.727 0.000 0.721 26 K HN 0.372 nan 8.250 nan 0.000 0.447 27 A N 0.346 123.064 122.820 -0.169 0.000 2.206 27 A HA 0.193 4.513 4.320 0.000 0.000 0.211 27 A C 0.891 178.447 177.584 -0.047 0.000 1.158 27 A CA 0.723 52.715 52.037 -0.075 0.000 0.761 27 A CB -0.260 18.707 19.000 -0.054 0.000 0.801 27 A HN 0.521 nan 8.150 nan 0.000 0.473 28 G N -1.683 107.086 108.800 -0.052 0.000 2.742 28 G HA2 0.382 4.342 3.960 0.000 0.000 0.257 28 G HA3 0.382 4.342 3.960 0.000 0.000 0.257 28 G C -0.210 174.685 174.900 -0.008 0.000 1.143 28 G CA 0.005 45.097 45.100 -0.012 0.000 1.064 28 G HN 1.672 nan 8.290 nan 0.000 0.529 29 A N 0.646 123.464 122.820 -0.003 0.000 2.515 29 A HA 0.781 5.101 4.320 0.000 0.000 0.298 29 A C -0.499 177.108 177.584 0.039 0.000 1.059 29 A CA -0.706 51.338 52.037 0.012 0.000 0.698 29 A CB 1.416 20.419 19.000 0.005 0.000 1.289 29 A HN 0.241 nan 8.150 nan 0.000 0.404 30 D N 1.458 121.894 120.400 0.059 0.000 2.304 30 D HA 0.436 5.076 4.640 0.000 0.000 0.250 30 D C 0.223 176.596 176.300 0.122 0.000 1.107 30 D CA 0.323 54.385 54.000 0.103 0.000 0.885 30 D CB 1.676 42.573 40.800 0.162 0.000 1.192 30 D HN 0.703 nan 8.370 nan 0.000 0.436 31 V N -0.875 119.123 119.914 0.140 0.000 3.040 31 V HA 0.703 4.823 4.120 0.000 0.000 0.312 31 V C -0.443 175.780 176.094 0.215 0.000 1.115 31 V CA -0.901 61.485 62.300 0.144 0.000 0.998 31 V CB 2.061 33.945 31.823 0.102 0.000 1.042 31 V HN 0.205 nan 8.190 nan 0.000 0.433 32 V N 4.169 124.187 119.914 0.172 0.000 2.448 32 V HA 0.555 4.675 4.120 0.000 0.000 0.295 32 V C -0.253 175.955 176.094 0.190 0.000 1.025 32 V CA -0.444 61.965 62.300 0.182 0.000 0.859 32 V CB 1.407 33.260 31.823 0.049 0.000 0.988 32 V HN 0.732 nan 8.190 nan 0.000 0.431 33 I N 4.345 125.045 120.570 0.217 0.000 2.676 33 I HA 0.567 4.737 4.170 0.000 0.000 0.309 33 I C 0.084 176.312 176.117 0.184 0.000 0.990 33 I CA -0.198 61.239 61.300 0.229 0.000 1.168 33 I CB 1.792 39.969 38.000 0.294 0.000 1.343 33 I HN 0.776 nan 8.210 nan 0.000 0.482 34 N N 1.618 120.405 118.700 0.146 0.000 2.598 34 N HA 0.586 5.326 4.740 0.000 0.000 0.263 34 N C -1.005 174.529 175.510 0.040 0.000 1.254 34 N CA 0.023 53.063 53.050 -0.016 0.000 0.863 34 N CB 2.727 41.071 38.487 -0.238 0.000 1.586 34 N HN 0.865 nan 8.380 nan 0.000 0.491 35 G N 1.150 109.959 108.800 0.015 0.000 2.348 35 G HA2 0.087 4.047 3.960 0.000 0.000 0.606 35 G HA3 0.087 4.047 3.960 0.000 0.000 0.606 35 G C -0.946 174.046 174.900 0.154 0.000 1.466 35 G CA -0.915 44.179 45.100 -0.010 0.000 0.950 35 G HN 0.421 nan 8.290 nan 0.000 0.657 36 F N 0.708 120.708 119.950 0.084 0.000 2.579 36 F HA 0.413 4.940 4.527 0.000 0.000 0.311 36 F C 1.654 177.489 175.800 0.058 0.000 1.272 36 F CA 1.419 59.462 58.000 0.072 0.000 1.335 36 F CB 0.715 39.742 39.000 0.045 0.000 1.191 36 F HN 1.534 nan 8.300 nan 0.000 0.575 37 G N 0.517 109.469 108.800 0.254 0.000 2.343 37 G HA2 0.042 4.002 3.960 0.000 0.000 0.465 37 G HA3 0.042 4.002 3.960 0.000 0.000 0.465 37 G C -1.940 172.985 174.900 0.041 0.000 1.282 37 G CA -1.118 44.047 45.100 0.109 0.000 0.996 37 G HN 0.522 nan 8.290 nan 0.000 0.521 38 Q N 1.053 120.858 119.800 0.009 0.000 2.286 38 Q HA 0.486 4.826 4.340 0.000 0.000 0.257 38 Q C -0.623 175.351 176.000 -0.043 0.000 0.941 38 Q CA -1.337 54.458 55.803 -0.015 0.000 0.912 38 Q CB 1.498 30.228 28.738 -0.014 0.000 1.192 38 Q HN 0.281 nan 8.270 nan 0.000 0.410 39 P HA -0.230 nan 4.420 nan 0.000 0.216 39 P C -0.051 177.195 177.300 -0.089 0.000 1.153 39 P CA 1.453 64.499 63.100 -0.090 0.000 0.858 39 P CB 0.483 32.152 31.700 -0.052 0.000 0.789 40 E N 0.318 120.486 120.200 -0.054 0.000 2.038 40 E HA -0.181 4.169 4.350 0.000 0.000 0.195 40 E C 2.029 178.600 176.600 -0.048 0.000 1.000 40 E CA 1.419 57.793 56.400 -0.044 0.000 0.803 40 E CB -0.979 28.704 29.700 -0.028 0.000 0.750 40 E HN 0.307 nan 8.360 nan 0.000 0.448 41 D N 0.265 120.639 120.400 -0.043 0.000 2.103 41 D HA -0.178 4.462 4.640 0.000 0.000 0.190 41 D C 2.014 178.285 176.300 -0.048 0.000 0.997 41 D CA 1.123 55.103 54.000 -0.033 0.000 0.833 41 D CB -0.326 40.464 40.800 -0.017 0.000 0.961 41 D HN 0.072 nan 8.370 nan 0.000 0.447 42 I N 1.592 122.107 120.570 -0.092 0.000 2.087 42 I HA -0.266 3.904 4.170 0.000 0.000 0.240 42 I C 2.409 178.462 176.117 -0.107 0.000 1.054 42 I CA 1.364 62.579 61.300 -0.141 0.000 1.311 42 I CB -0.521 37.237 38.000 -0.403 0.000 1.024 42 I HN -0.038 nan 8.210 nan 0.000 0.402 43 E N 0.377 120.502 120.200 -0.124 0.000 2.097 43 E HA -0.268 4.083 4.350 0.000 0.000 0.196 43 E C 2.378 178.956 176.600 -0.037 0.000 1.000 43 E CA 1.120 57.479 56.400 -0.068 0.000 0.804 43 E CB -0.357 29.307 29.700 -0.060 0.000 0.740 43 E HN 0.360 nan 8.360 nan 0.000 0.454 44 R N 0.577 121.055 120.500 -0.036 0.000 2.159 44 R HA -0.180 4.160 4.340 0.000 0.000 0.237 44 R C 1.770 178.061 176.300 -0.015 0.000 1.131 44 R CA 1.512 57.597 56.100 -0.025 0.000 0.982 44 R CB 0.061 30.348 30.300 -0.022 0.000 0.868 44 R HN -0.020 nan 8.270 nan 0.000 0.453 45 E N 0.222 120.418 120.200 -0.006 0.000 2.102 45 E HA -0.052 4.299 4.350 0.000 0.000 0.190 45 E C 1.963 178.584 176.600 0.034 0.000 0.971 45 E CA 0.730 57.142 56.400 0.020 0.000 0.821 45 E CB -0.105 29.617 29.700 0.036 0.000 0.777 45 E HN 0.192 nan 8.360 nan 0.000 0.460 46 R N -0.122 120.398 120.500 0.033 0.000 2.096 46 R HA -0.092 4.249 4.340 0.000 0.000 0.235 46 R C 2.300 178.603 176.300 0.004 0.000 1.127 46 R CA 1.590 57.717 56.100 0.044 0.000 0.968 46 R CB -0.415 29.922 30.300 0.060 0.000 0.861 46 R HN 0.136 nan 8.270 nan 0.000 0.440 47 S N -0.569 115.123 115.700 -0.014 0.000 2.343 47 S HA -0.165 4.305 4.470 0.000 0.000 0.219 47 S C 1.967 176.534 174.600 -0.055 0.000 1.033 47 S CA 2.016 60.194 58.200 -0.037 0.000 1.014 47 S CB -0.531 62.648 63.200 -0.035 0.000 0.915 47 S HN 0.579 nan 8.310 nan 0.000 0.435 48 T N 1.098 115.619 114.554 -0.054 0.000 2.849 48 T HA -0.033 4.317 4.350 0.000 0.000 0.270 48 T C 1.679 176.288 174.700 -0.151 0.000 1.066 48 T CA 1.399 63.440 62.100 -0.098 0.000 1.130 48 T CB -0.406 68.420 68.868 -0.069 0.000 0.864 48 T HN 0.374 nan 8.240 nan 0.000 0.481 49 L N -0.070 121.131 121.223 -0.037 0.000 2.179 49 L HA 0.117 4.457 4.340 0.000 0.000 0.208 49 L C 2.715 179.618 176.870 0.056 0.000 1.096 49 L CA 1.297 56.188 54.840 0.084 0.000 0.779 49 L CB -0.317 41.859 42.059 0.195 0.000 0.922 49 L HN 0.383 nan 8.230 nan 0.000 0.443 50 E N -0.080 120.107 120.200 -0.021 0.000 2.021 50 E HA -0.183 4.167 4.350 0.000 0.000 0.189 50 E C 2.292 178.848 176.600 -0.072 0.000 0.980 50 E CA 1.380 57.758 56.400 -0.036 0.000 0.803 50 E CB 0.125 29.784 29.700 -0.068 0.000 0.766 50 E HN 0.436 nan 8.360 nan 0.000 0.449 51 S N 0.582 116.216 115.700 -0.111 0.000 2.368 51 S HA -0.166 4.304 4.470 0.000 0.000 0.224 51 S C 1.998 176.480 174.600 -0.197 0.000 1.029 51 S CA 1.256 59.383 58.200 -0.123 0.000 0.988 51 S CB -0.250 62.885 63.200 -0.109 0.000 0.838 51 S HN 0.121 nan 8.310 nan 0.000 0.462 52 K N -0.001 120.177 120.400 -0.370 0.000 2.211 52 K HA 0.067 4.387 4.320 0.000 0.000 0.203 52 K C 0.307 176.474 176.600 -0.720 0.000 1.050 52 K CA 1.061 56.966 56.287 -0.637 0.000 0.945 52 K CB -0.079 31.834 32.500 -0.978 0.000 0.732 52 K HN 0.495 nan 8.250 nan 0.000 0.451 53 F N -0.764 119.182 119.950 -0.007 0.000 2.746 53 F HA 0.337 4.865 4.527 0.000 0.000 0.320 53 F C 0.733 176.528 175.800 -0.009 0.000 1.097 53 F CA -0.255 57.742 58.000 -0.005 0.000 1.195 53 F CB 0.791 39.790 39.000 -0.000 0.000 1.056 53 F HN 0.013 nan 8.300 nan 0.000 0.562 54 G N 2.102 110.947 108.800 0.074 0.000 2.359 54 G HA2 -0.016 3.945 3.960 0.000 0.000 0.298 54 G HA3 -0.016 3.945 3.960 0.000 0.000 0.298 54 G C -0.367 174.567 174.900 0.057 0.000 1.030 54 G CA 0.367 45.493 45.100 0.044 0.000 1.149 54 G HN 0.770 nan 8.290 nan 0.000 0.512 55 V N -4.048 115.899 119.914 0.055 0.000 3.178 55 V HA 0.768 4.888 4.120 0.000 0.000 0.302 55 V C -0.030 176.053 176.094 -0.018 0.000 1.262 55 V CA -2.113 60.210 62.300 0.039 0.000 1.030 55 V CB 1.649 33.517 31.823 0.074 0.000 1.074 55 V HN 0.317 nan 8.190 nan 0.000 0.438 56 K N 2.010 122.381 120.400 -0.049 0.000 2.349 56 K HA 0.741 5.061 4.320 0.000 0.000 0.288 56 K C -0.071 176.343 176.600 -0.309 0.000 1.058 56 K CA 0.432 56.591 56.287 -0.213 0.000 0.953 56 K CB 1.295 33.725 32.500 -0.117 0.000 0.997 56 K HN 1.126 nan 8.250 nan 0.000 0.477 57 A N 3.655 126.190 122.820 -0.474 0.000 2.386 57 A HA 0.705 5.026 4.320 0.000 0.000 0.311 57 A C -1.484 175.788 177.584 -0.519 0.000 1.068 57 A CA -0.682 51.180 52.037 -0.291 0.000 0.743 57 A CB 0.648 19.612 19.000 -0.061 0.000 1.258 57 A HN 0.612 nan 8.150 nan 0.000 0.429 58 Y N -0.656 119.695 120.300 0.085 0.000 2.665 58 Y HA 0.666 5.216 4.550 0.000 0.000 0.336 58 Y C -0.648 175.348 175.900 0.161 0.000 1.085 58 Y CA -0.900 57.261 58.100 0.101 0.000 1.096 58 Y CB 1.445 39.934 38.460 0.048 0.000 1.301 58 Y HN 0.751 nan 8.280 nan 0.000 0.493 59 Y N 0.835 121.277 120.300 0.237 0.000 2.536 59 Y HA 0.827 5.377 4.550 0.000 0.000 0.347 59 Y C -1.953 174.057 175.900 0.183 0.000 1.000 59 Y CA -1.766 56.442 58.100 0.180 0.000 1.051 59 Y CB 1.519 40.057 38.460 0.129 0.000 1.259 59 Y HN 0.541 nan 8.280 nan 0.000 0.468 60 L N 5.179 125.777 121.223 -1.042 0.000 2.661 60 L HA 0.224 4.564 4.340 0.000 0.000 0.263 60 L C -1.344 175.109 176.870 -0.695 0.000 0.956 60 L CA -0.755 53.724 54.840 -0.602 0.000 0.918 60 L CB 1.808 43.843 42.059 -0.039 0.000 1.280 60 L HN 0.722 nan 8.230 nan 0.000 0.416 61 N N 2.904 121.302 118.700 -0.503 0.000 2.452 61 N HA 0.559 5.299 4.740 0.000 0.000 0.266 61 N C -0.719 174.753 175.510 -0.063 0.000 1.175 61 N CA 0.116 53.102 53.050 -0.106 0.000 0.945 61 N CB 1.187 39.797 38.487 0.206 0.000 1.063 61 N HN 0.673 nan 8.380 nan 0.000 0.472 62 A N 2.957 125.673 122.820 -0.174 0.000 2.427 62 A HA 0.276 4.596 4.320 0.000 0.000 0.298 62 A C -1.125 176.312 177.584 -0.245 0.000 1.036 62 A CA -0.843 51.074 52.037 -0.200 0.000 0.701 62 A CB 1.101 19.853 19.000 -0.413 0.000 1.250 62 A HN 0.691 nan 8.150 nan 0.000 0.412 63 D N 3.185 123.505 120.400 -0.134 0.000 2.563 63 D HA 0.253 4.893 4.640 0.000 0.000 0.222 63 D C 0.995 177.217 176.300 -0.130 0.000 1.145 63 D CA -0.262 53.667 54.000 -0.118 0.000 1.001 63 D CB -0.304 40.488 40.800 -0.014 0.000 1.049 63 D HN 0.470 nan 8.370 nan 0.000 0.515 64 L N 1.397 122.496 121.223 -0.207 0.000 2.357 64 L HA -0.224 4.116 4.340 0.000 0.000 0.220 64 L C 2.231 179.058 176.870 -0.072 0.000 1.123 64 L CA 1.298 56.040 54.840 -0.163 0.000 0.782 64 L CB -0.641 41.288 42.059 -0.217 0.000 0.910 64 L HN 0.323 nan 8.230 nan 0.000 0.442 65 S N -2.392 113.273 115.700 -0.058 0.000 2.603 65 S HA -0.066 4.404 4.470 0.000 0.000 0.229 65 S C 0.620 175.219 174.600 -0.002 0.000 0.972 65 S CA -0.019 58.174 58.200 -0.011 0.000 0.935 65 S CB -0.307 62.894 63.200 0.002 0.000 0.769 65 S HN 0.335 nan 8.310 nan 0.000 0.536 66 D N 0.787 121.169 120.400 -0.029 0.000 2.440 66 D HA 0.583 5.223 4.640 0.000 0.000 0.239 66 D C 1.069 177.291 176.300 -0.130 0.000 1.084 66 D CA -0.013 53.956 54.000 -0.052 0.000 0.843 66 D CB 1.669 42.446 40.800 -0.039 0.000 1.097 66 D HN 0.131 nan 8.370 nan 0.000 0.531 67 A N 3.821 126.494 122.820 -0.245 0.000 1.971 67 A HA -0.286 4.034 4.320 0.000 0.000 0.222 67 A C 1.864 179.200 177.584 -0.413 0.000 1.182 67 A CA 1.860 53.474 52.037 -0.704 0.000 0.649 67 A CB -0.228 18.324 19.000 -0.747 0.000 0.818 67 A HN 0.558 nan 8.150 nan 0.000 0.458 68 Q N -1.103 118.576 119.800 -0.202 0.000 2.212 68 Q HA 0.253 4.594 4.340 0.000 0.000 0.199 68 Q C 1.969 177.930 176.000 -0.065 0.000 0.950 68 Q CA 1.477 57.213 55.803 -0.112 0.000 0.863 68 Q CB -0.463 28.235 28.738 -0.066 0.000 0.944 68 Q HN 0.561 nan 8.270 nan 0.000 0.465 69 A N -0.530 122.257 122.820 -0.055 0.000 2.066 69 A HA -0.087 4.233 4.320 0.000 0.000 0.218 69 A C 2.091 179.686 177.584 0.018 0.000 1.157 69 A CA 1.693 53.720 52.037 -0.016 0.000 0.670 69 A CB -0.707 18.280 19.000 -0.022 0.000 0.804 69 A HN 0.570 nan 8.150 nan 0.000 0.453 70 T N -2.477 112.076 114.554 -0.002 0.000 2.939 70 T HA -0.024 4.326 4.350 0.000 0.000 0.254 70 T C 1.899 176.664 174.700 0.109 0.000 1.041 70 T CA 0.809 62.949 62.100 0.067 0.000 1.142 70 T CB -0.325 68.566 68.868 0.038 0.000 0.874 70 T HN 0.442 nan 8.240 nan 0.000 0.452 71 R N 1.423 121.936 120.500 0.022 0.000 2.241 71 R HA 0.000 4.340 4.340 0.000 0.000 0.224 71 R C 1.463 177.762 176.300 -0.001 0.000 1.101 71 R CA 1.496 57.596 56.100 -0.000 0.000 0.995 71 R CB -0.217 30.060 30.300 -0.038 0.000 0.870 71 R HN 0.477 nan 8.270 nan 0.000 0.463 72 D N -0.617 119.795 120.400 0.019 0.000 2.277 72 D HA -0.059 4.581 4.640 0.000 0.000 0.209 72 D C 1.225 177.535 176.300 0.017 0.000 0.970 72 D CA 0.352 54.355 54.000 0.005 0.000 0.874 72 D CB -0.107 40.698 40.800 0.008 0.000 0.982 72 D HN 0.040 nan 8.370 nan 0.000 0.504 73 F N 2.385 122.294 119.950 -0.070 0.000 2.026 73 F HA -0.222 4.305 4.527 0.000 0.000 0.296 73 F C 1.949 177.701 175.800 -0.081 0.000 1.133 73 F CA 1.552 59.504 58.000 -0.081 0.000 1.188 73 F CB -0.698 38.252 39.000 -0.084 0.000 0.968 73 F HN -0.017 nan 8.300 nan 0.000 0.476 74 I N 0.864 121.179 120.570 -0.425 0.000 2.264 74 I HA -0.096 4.074 4.170 0.000 0.000 0.248 74 I C 2.369 178.280 176.117 -0.344 0.000 1.111 74 I CA 1.663 62.655 61.300 -0.515 0.000 1.382 74 I CB -1.893 36.007 38.000 -0.166 0.000 1.060 74 I HN 0.199 nan 8.210 nan 0.000 0.418 75 A N 1.075 123.771 122.820 -0.206 0.000 1.859 75 A HA -0.293 4.027 4.320 0.000 0.000 0.217 75 A C 2.360 179.830 177.584 -0.191 0.000 1.198 75 A CA 2.548 54.491 52.037 -0.156 0.000 0.629 75 A CB -0.913 18.028 19.000 -0.099 0.000 0.830 75 A HN 0.447 nan 8.150 nan 0.000 0.446 76 K N -0.247 120.030 120.400 -0.205 0.000 2.152 76 K HA -0.047 4.273 4.320 0.000 0.000 0.206 76 K C 1.987 178.418 176.600 -0.282 0.000 1.048 76 K CA 1.447 57.612 56.287 -0.202 0.000 0.933 76 K CB -0.469 31.933 32.500 -0.162 0.000 0.721 76 K HN 0.439 nan 8.250 nan 0.000 0.447 77 A N 0.257 122.831 122.820 -0.410 0.000 1.873 77 A HA -0.033 4.288 4.320 0.000 0.000 0.215 77 A C 2.333 179.727 177.584 -0.316 0.000 1.186 77 A CA 1.820 53.594 52.037 -0.438 0.000 0.616 77 A CB -1.032 17.585 19.000 -0.638 0.000 0.823 77 A HN 0.346 nan 8.150 nan 0.000 0.442 78 A N -0.411 122.256 122.820 -0.255 0.000 1.978 78 A HA -0.193 4.127 4.320 0.000 0.000 0.220 78 A C 2.010 179.487 177.584 -0.178 0.000 1.170 78 A CA 1.799 53.728 52.037 -0.181 0.000 0.636 78 A CB -0.523 18.394 19.000 -0.138 0.000 0.810 78 A HN 0.696 nan 8.150 nan 0.000 0.448 79 E N 0.080 120.164 120.200 -0.193 0.000 2.031 79 E HA -0.164 4.186 4.350 0.000 0.000 0.193 79 E C 2.209 178.675 176.600 -0.223 0.000 0.994 79 E CA 1.138 57.435 56.400 -0.172 0.000 0.800 79 E CB -0.275 29.331 29.700 -0.156 0.000 0.752 79 E HN 0.528 nan 8.360 nan 0.000 0.447 80 A N 1.442 124.059 122.820 -0.338 0.000 1.834 80 A HA -0.181 4.139 4.320 0.000 0.000 0.216 80 A C 2.275 179.516 177.584 -0.572 0.000 1.203 80 A CA 1.668 53.355 52.037 -0.584 0.000 0.621 80 A CB -1.053 17.401 19.000 -0.910 0.000 0.841 80 A HN 0.335 nan 8.150 nan 0.000 0.446 81 L N -0.584 120.358 121.223 -0.468 0.000 2.450 81 L HA 0.021 4.361 4.340 0.000 0.000 0.224 81 L C 1.646 178.456 176.870 -0.100 0.000 1.149 81 L CA 0.561 55.293 54.840 -0.179 0.000 0.816 81 L CB -0.927 41.084 42.059 -0.080 0.000 0.932 81 L HN 0.706 nan 8.230 nan 0.000 0.449 82 G N 0.039 108.758 108.800 -0.134 0.000 2.295 82 G HA2 -0.002 3.958 3.960 0.000 0.000 0.287 82 G HA3 -0.002 3.958 3.960 0.000 0.000 0.287 82 G C 0.373 175.236 174.900 -0.062 0.000 1.055 82 G CA 0.200 45.250 45.100 -0.084 0.000 0.922 82 G HN 0.843 nan 8.290 nan 0.000 0.503 83 G N -1.586 107.169 108.800 -0.074 0.000 2.343 83 G HA2 0.572 4.532 3.960 0.000 0.000 0.289 83 G HA3 0.572 4.532 3.960 0.000 0.000 0.289 83 G C -1.296 173.571 174.900 -0.056 0.000 1.295 83 G CA -0.192 44.876 45.100 -0.052 0.000 0.869 83 G HN 1.501 nan 8.290 nan 0.000 0.522 84 L N 0.644 121.849 121.223 -0.030 0.000 3.096 84 L HA 0.339 4.679 4.340 0.000 0.000 0.242 84 L C -0.680 176.199 176.870 0.015 0.000 0.957 84 L CA -0.589 54.237 54.840 -0.023 0.000 1.141 84 L CB 1.099 43.126 42.059 -0.052 0.000 1.584 84 L HN 0.706 nan 8.230 nan 0.000 0.570 85 D N 3.840 124.264 120.400 0.040 0.000 2.379 85 D HA 0.243 4.883 4.640 0.000 0.000 0.218 85 D C 0.341 176.706 176.300 0.108 0.000 1.006 85 D CA 0.517 54.578 54.000 0.102 0.000 0.893 85 D CB 1.507 42.372 40.800 0.109 0.000 1.019 85 D HN 0.185 nan 8.370 nan 0.000 0.503 86 I N 1.986 122.596 120.570 0.068 0.000 2.447 86 I HA 0.294 4.464 4.170 0.000 0.000 0.287 86 I C -0.629 175.509 176.117 0.035 0.000 1.023 86 I CA -0.952 60.382 61.300 0.056 0.000 1.083 86 I CB 1.953 39.988 38.000 0.058 0.000 1.245 86 I HN -0.167 nan 8.210 nan 0.000 0.434 87 L N 8.057 129.295 121.223 0.025 0.000 2.333 87 L HA 0.656 4.996 4.340 0.000 0.000 0.280 87 L C -1.033 175.853 176.870 0.027 0.000 1.004 87 L CA -0.420 54.437 54.840 0.028 0.000 0.820 87 L CB 1.818 43.887 42.059 0.017 0.000 1.247 87 L HN 0.293 nan 8.230 nan 0.000 0.416 88 V N 4.836 124.775 119.914 0.041 0.000 2.376 88 V HA 0.430 4.550 4.120 0.000 0.000 0.287 88 V C -0.526 175.588 176.094 0.033 0.000 1.015 88 V CA -0.629 61.690 62.300 0.031 0.000 0.834 88 V CB 1.372 33.216 31.823 0.035 0.000 1.001 88 V HN 0.799 nan 8.190 nan 0.000 0.428 89 N N 3.789 122.498 118.700 0.015 0.000 2.469 89 N HA 0.237 4.978 4.740 0.000 0.000 0.239 89 N C 0.664 176.170 175.510 -0.006 0.000 1.053 89 N CA -0.246 52.806 53.050 0.004 0.000 0.937 89 N CB 0.659 39.143 38.487 -0.005 0.000 1.163 89 N HN 0.636 nan 8.380 nan 0.000 0.509 90 N N 1.626 120.324 118.700 -0.005 0.000 2.460 90 N HA 0.186 4.926 4.740 0.000 0.000 0.193 90 N C -0.037 175.470 175.510 -0.005 0.000 1.080 90 N CA -0.119 52.931 53.050 0.001 0.000 0.869 90 N CB 0.283 38.780 38.487 0.017 0.000 1.201 90 N HN 0.534 nan 8.380 nan 0.000 0.457 91 A N -0.192 122.609 122.820 -0.032 0.000 2.624 91 A HA 0.434 4.754 4.320 0.000 0.000 0.231 91 A C 0.757 178.332 177.584 -0.015 0.000 1.034 91 A CA 1.073 53.083 52.037 -0.045 0.000 0.754 91 A CB -0.694 18.247 19.000 -0.099 0.000 0.953 91 A HN 0.508 nan 8.150 nan 0.000 0.509 92 G N -0.083 108.726 108.800 0.015 0.000 2.441 92 G HA2 0.639 4.599 3.960 0.000 0.000 0.294 92 G HA3 0.639 4.599 3.960 0.000 0.000 0.294 92 G C -0.924 174.044 174.900 0.115 0.000 1.393 92 G CA -0.125 45.011 45.100 0.060 0.000 0.796 92 G HN 1.838 nan 8.290 nan 0.000 0.494 93 I N -3.806 116.876 120.570 0.187 0.000 3.021 93 I HA 0.678 4.848 4.170 0.000 0.000 0.305 93 I C -1.468 174.833 176.117 0.307 0.000 1.434 93 I CA -1.192 60.230 61.300 0.204 0.000 0.969 93 I CB 2.173 40.259 38.000 0.144 0.000 1.328 93 I HN 0.493 nan 8.210 nan 0.000 0.486 94 Q N 1.046 120.989 119.800 0.239 0.000 2.496 94 Q HA 0.612 4.952 4.340 0.000 0.000 0.286 94 Q C -1.712 174.461 176.000 0.289 0.000 1.103 94 Q CA -0.874 55.067 55.803 0.230 0.000 0.813 94 Q CB 3.005 31.768 28.738 0.043 0.000 1.444 94 Q HN 0.822 nan 8.270 nan 0.000 0.443 95 H N -0.794 118.374 119.070 0.163 0.000 3.141 95 H HA 0.257 4.813 4.556 0.000 0.000 0.309 95 H C -1.659 173.764 175.328 0.157 0.000 1.083 95 H CA -0.010 56.091 56.048 0.087 0.000 1.466 95 H CB 0.959 30.707 29.762 -0.022 0.000 2.095 95 H HN 0.430 nan 8.280 nan 0.000 0.467 96 T N 3.321 117.663 114.554 -0.353 0.000 2.824 96 T HA 0.901 5.251 4.350 0.000 0.000 0.280 96 T C -0.785 173.777 174.700 -0.230 0.000 0.995 96 T CA 0.217 62.239 62.100 -0.131 0.000 1.009 96 T CB 1.165 69.986 68.868 -0.080 0.000 0.955 96 T HN 0.863 nan 8.240 nan 0.000 0.452 97 A N 4.247 127.104 122.820 0.061 0.000 2.602 97 A HA 0.580 4.900 4.320 0.000 0.000 0.301 97 A C -3.298 174.436 177.584 0.251 0.000 0.972 97 A CA -1.367 50.719 52.037 0.080 0.000 0.704 97 A CB 0.100 19.065 19.000 -0.058 0.000 1.264 97 A HN 0.535 nan 8.150 nan 0.000 0.410 98 P HA 0.303 nan 4.420 nan 0.000 0.268 98 P C 1.014 178.436 177.300 0.203 0.000 1.208 98 P CA -0.230 62.955 63.100 0.142 0.000 0.777 98 P CB 0.392 32.142 31.700 0.084 0.000 0.875 99 I N 1.628 122.282 120.570 0.139 0.000 2.208 99 I HA -0.246 3.924 4.170 0.000 0.000 0.245 99 I C 2.107 178.287 176.117 0.105 0.000 1.097 99 I CA 1.525 62.892 61.300 0.113 0.000 1.363 99 I CB -0.586 37.418 38.000 0.008 0.000 1.051 99 I HN 0.518 nan 8.210 nan 0.000 0.413 100 E N 1.413 121.654 120.200 0.069 0.000 2.472 100 E HA -0.206 4.144 4.350 0.000 0.000 0.200 100 E C 0.936 177.579 176.600 0.071 0.000 1.046 100 E CA 1.115 57.544 56.400 0.049 0.000 0.871 100 E CB -0.218 29.499 29.700 0.028 0.000 0.806 100 E HN 0.634 nan 8.360 nan 0.000 0.533 101 E N -0.464 119.804 120.200 0.114 0.000 2.562 101 E HA 0.166 4.516 4.350 0.000 0.000 0.214 101 E C -0.649 176.042 176.600 0.150 0.000 0.979 101 E CA -0.505 55.958 56.400 0.104 0.000 1.002 101 E CB 0.245 29.989 29.700 0.074 0.000 1.048 101 E HN 0.058 nan 8.360 nan 0.000 0.488 102 F N 3.209 123.211 119.950 0.086 0.000 2.502 102 F HA 0.150 4.677 4.527 0.000 0.000 0.371 102 F C -2.015 173.864 175.800 0.132 0.000 1.083 102 F CA -2.359 55.734 58.000 0.155 0.000 1.174 102 F CB 0.516 39.624 39.000 0.180 0.000 1.096 102 F HN -0.156 nan 8.300 nan 0.000 0.545 103 P HA -0.067 nan 4.420 nan 0.000 0.265 103 P C 0.675 178.108 177.300 0.221 0.000 1.193 103 P CA 0.015 63.160 63.100 0.075 0.000 0.765 103 P CB 0.672 32.331 31.700 -0.069 0.000 0.823 104 V N -0.398 119.616 119.914 0.166 0.000 3.078 104 V HA -0.167 3.953 4.120 0.000 0.000 0.265 104 V C 0.838 177.067 176.094 0.225 0.000 1.122 104 V CA 1.616 64.034 62.300 0.196 0.000 1.141 104 V CB -1.088 30.790 31.823 0.092 0.000 0.735 104 V HN 0.292 nan 8.190 nan 0.000 0.498 105 D N 0.299 120.784 120.400 0.142 0.000 2.120 105 D HA -0.028 4.613 4.640 0.000 0.000 0.202 105 D C 2.136 178.503 176.300 0.112 0.000 0.972 105 D CA 0.833 54.893 54.000 0.100 0.000 0.837 105 D CB -0.215 40.602 40.800 0.028 0.000 0.989 105 D HN 0.214 nan 8.370 nan 0.000 0.469 106 K N 0.442 120.880 120.400 0.063 0.000 2.147 106 K HA -0.114 4.206 4.320 0.000 0.000 0.205 106 K C 1.859 178.655 176.600 0.327 0.000 1.049 106 K CA 0.467 56.778 56.287 0.039 0.000 0.936 106 K CB -0.481 31.804 32.500 -0.358 0.000 0.722 106 K HN 0.401 nan 8.250 nan 0.000 0.446 107 W N 2.673 124.178 121.300 0.342 0.000 2.353 107 W HA -0.203 4.457 4.660 0.000 0.000 0.319 107 W C 1.269 177.870 176.519 0.136 0.000 1.207 107 W CA 1.367 58.888 57.345 0.293 0.000 1.291 107 W CB -0.469 29.116 29.460 0.209 0.000 1.159 107 W HN 0.107 nan 8.180 nan 0.000 0.478 108 N N 1.100 119.980 118.700 0.300 0.000 2.094 108 N HA -0.181 4.559 4.740 0.000 0.000 0.191 108 N C 1.821 177.331 175.510 -0.001 0.000 1.023 108 N CA 2.524 55.660 53.050 0.143 0.000 0.857 108 N CB -1.061 37.543 38.487 0.195 0.000 1.013 108 N HN 0.243 nan 8.380 nan 0.000 0.426 109 A N 0.382 123.221 122.820 0.032 0.000 2.067 109 A HA 0.095 4.415 4.320 0.000 0.000 0.217 109 A C 2.230 179.803 177.584 -0.019 0.000 1.156 109 A CA 0.396 52.441 52.037 0.013 0.000 0.683 109 A CB -0.288 18.734 19.000 0.037 0.000 0.808 109 A HN 0.197 nan 8.150 nan 0.000 0.455 110 I N -1.083 119.458 120.570 -0.049 0.000 2.500 110 I HA -0.131 4.039 4.170 0.000 0.000 0.252 110 I C 1.945 177.950 176.117 -0.186 0.000 1.142 110 I CA 0.736 62.000 61.300 -0.060 0.000 1.451 110 I CB -0.097 37.909 38.000 0.011 0.000 1.093 110 I HN 0.203 nan 8.210 nan 0.000 0.430 111 I N 0.919 121.294 120.570 -0.325 0.000 2.500 111 I HA -0.127 4.043 4.170 0.000 0.000 0.252 111 I C 2.621 178.642 176.117 -0.160 0.000 1.142 111 I CA 1.113 62.216 61.300 -0.328 0.000 1.451 111 I CB -0.525 37.196 38.000 -0.466 0.000 1.093 111 I HN 0.081 nan 8.210 nan 0.000 0.430 112 A N -0.039 122.721 122.820 -0.099 0.000 1.877 112 A HA -0.185 4.135 4.320 0.000 0.000 0.216 112 A C 2.234 179.813 177.584 -0.007 0.000 1.186 112 A CA 1.830 53.855 52.037 -0.020 0.000 0.620 112 A CB -0.893 18.112 19.000 0.008 0.000 0.822 112 A HN 0.375 nan 8.150 nan 0.000 0.443 113 L N -0.252 120.955 121.223 -0.027 0.000 2.127 113 L HA 0.038 4.378 4.340 0.000 0.000 0.203 113 L C 1.501 178.345 176.870 -0.044 0.000 1.080 113 L CA 2.141 56.965 54.840 -0.027 0.000 0.768 113 L CB -0.605 41.442 42.059 -0.019 0.000 0.924 113 L HN 0.314 nan 8.230 nan 0.000 0.444 114 N N -1.214 117.442 118.700 -0.072 0.000 2.416 114 N HA -0.028 4.712 4.740 0.000 0.000 0.177 114 N C 1.243 176.681 175.510 -0.121 0.000 1.036 114 N CA 1.139 54.121 53.050 -0.113 0.000 0.901 114 N CB 0.175 38.551 38.487 -0.184 0.000 0.976 114 N HN 0.310 nan 8.380 nan 0.000 0.444 115 L N -1.074 120.086 121.223 -0.105 0.000 2.675 115 L HA 0.333 4.673 4.340 0.000 0.000 0.178 115 L C 1.717 178.564 176.870 -0.039 0.000 1.135 115 L CA 1.025 55.810 54.840 -0.092 0.000 0.855 115 L CB -0.810 41.170 42.059 -0.131 0.000 1.235 115 L HN -0.146 nan 8.230 nan 0.000 0.499 116 S N 0.614 116.299 115.700 -0.025 0.000 2.383 116 S HA -0.138 4.332 4.470 0.000 0.000 0.229 116 S C 2.037 176.705 174.600 0.113 0.000 1.030 116 S CA 1.250 59.469 58.200 0.032 0.000 1.002 116 S CB -0.611 62.646 63.200 0.095 0.000 0.829 116 S HN 0.609 nan 8.310 nan 0.000 0.467 117 A N 1.136 124.015 122.820 0.097 0.000 1.940 117 A HA -0.087 4.233 4.320 0.000 0.000 0.219 117 A C 2.319 179.936 177.584 0.055 0.000 1.176 117 A CA 1.679 53.772 52.037 0.094 0.000 0.631 117 A CB -0.872 18.137 19.000 0.014 0.000 0.814 117 A HN 0.368 nan 8.150 nan 0.000 0.446 118 V N -1.010 118.918 119.914 0.024 0.000 2.307 118 V HA -0.219 3.901 4.120 0.000 0.000 0.245 118 V C 2.248 178.347 176.094 0.008 0.000 1.045 118 V CA 1.993 64.298 62.300 0.008 0.000 1.024 118 V CB -1.121 30.698 31.823 -0.006 0.000 0.651 118 V HN 0.647 nan 8.190 nan 0.000 0.449 119 F N 1.264 121.131 119.950 -0.139 0.000 2.025 119 F HA -0.273 4.254 4.527 0.000 0.000 0.297 119 F C 2.609 178.301 175.800 -0.181 0.000 1.132 119 F CA 2.304 60.182 58.000 -0.203 0.000 1.191 119 F CB -0.845 37.950 39.000 -0.341 0.000 0.963 119 F HN 0.239 nan 8.300 nan 0.000 0.481 120 H N -0.029 118.863 119.070 -0.298 0.000 2.319 120 H HA -0.079 4.477 4.556 0.000 0.000 0.299 120 H C 2.563 177.740 175.328 -0.252 0.000 1.092 120 H CA 1.391 57.204 56.048 -0.392 0.000 1.302 120 H CB -1.332 28.371 29.762 -0.098 0.000 1.373 120 H HN 0.479 nan 8.280 nan 0.000 0.497 121 G N 0.074 108.873 108.800 -0.002 0.000 2.440 121 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 121 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 121 G C 1.817 176.688 174.900 -0.050 0.000 1.154 121 G CA 1.649 46.757 45.100 0.013 0.000 0.767 121 G HN 0.383 nan 8.290 nan 0.000 0.552 122 T N 1.560 116.056 114.554 -0.098 0.000 2.788 122 T HA 0.058 4.408 4.350 0.000 0.000 0.268 122 T C 2.804 177.415 174.700 -0.147 0.000 1.044 122 T CA 1.410 63.447 62.100 -0.104 0.000 1.139 122 T CB -0.329 68.484 68.868 -0.090 0.000 0.867 122 T HN 0.388 nan 8.240 nan 0.000 0.454 123 A N 1.481 124.141 122.820 -0.268 0.000 1.902 123 A HA 0.147 4.467 4.320 0.000 0.000 0.217 123 A C 2.631 180.128 177.584 -0.145 0.000 1.181 123 A CA 1.806 53.688 52.037 -0.260 0.000 0.623 123 A CB -1.050 17.680 19.000 -0.450 0.000 0.818 123 A HN 0.508 nan 8.150 nan 0.000 0.443 124 A N -0.411 122.338 122.820 -0.119 0.000 1.930 124 A HA 0.247 4.567 4.320 0.000 0.000 0.217 124 A C 2.444 179.989 177.584 -0.065 0.000 1.175 124 A CA 1.865 53.857 52.037 -0.075 0.000 0.627 124 A CB -0.813 18.156 19.000 -0.052 0.000 0.815 124 A HN 0.981 nan 8.150 nan 0.000 0.443 125 A N -0.265 122.518 122.820 -0.061 0.000 1.930 125 A HA 0.102 4.422 4.320 0.000 0.000 0.215 125 A C 2.099 179.656 177.584 -0.045 0.000 1.176 125 A CA 1.080 53.087 52.037 -0.050 0.000 0.632 125 A CB -0.550 18.427 19.000 -0.038 0.000 0.819 125 A HN 0.440 nan 8.150 nan 0.000 0.445 126 L N -0.347 120.845 121.223 -0.051 0.000 1.997 126 L HA -0.209 4.131 4.340 0.000 0.000 0.216 126 L C -0.347 176.503 176.870 -0.034 0.000 1.074 126 L CA 2.158 56.972 54.840 -0.043 0.000 0.763 126 L CB -1.700 40.330 42.059 -0.049 0.000 0.890 126 L HN 0.237 nan 8.230 nan 0.000 0.434 127 P HA -0.216 nan 4.420 nan 0.000 0.216 127 P C 1.758 179.044 177.300 -0.023 0.000 1.154 127 P CA 1.653 64.737 63.100 -0.028 0.000 0.865 127 P CB -0.004 31.677 31.700 -0.032 0.000 0.789 128 I N -2.078 118.476 120.570 -0.027 0.000 2.142 128 I HA -0.245 3.925 4.170 0.000 0.000 0.240 128 I C 2.387 178.501 176.117 -0.005 0.000 1.078 128 I CA 1.702 62.989 61.300 -0.022 0.000 1.343 128 I CB -0.590 37.391 38.000 -0.033 0.000 1.046 128 I HN -0.084 nan 8.210 nan 0.000 0.405 129 M N -0.193 119.405 119.600 -0.002 0.000 2.213 129 M HA -0.232 4.248 4.480 0.000 0.000 0.263 129 M C 2.282 178.590 176.300 0.014 0.000 1.062 129 M CA 1.793 57.102 55.300 0.016 0.000 1.105 129 M CB -0.310 32.291 32.600 0.002 0.000 1.385 129 M HN 0.221 nan 8.290 nan 0.000 0.417 130 Q N -0.224 119.574 119.800 -0.004 0.000 2.172 130 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 130 Q C 1.961 177.964 176.000 0.004 0.000 0.964 130 Q CA 1.088 56.888 55.803 -0.005 0.000 0.855 130 Q CB -0.034 28.695 28.738 -0.014 0.000 0.918 130 Q HN 0.406 nan 8.270 nan 0.000 0.444 131 K N 0.412 120.814 120.400 0.003 0.000 2.228 131 K HA -0.110 4.210 4.320 0.000 0.000 0.202 131 K C 1.838 178.448 176.600 0.015 0.000 1.051 131 K CA 0.799 57.089 56.287 0.004 0.000 0.960 131 K CB 0.288 32.786 32.500 -0.003 0.000 0.743 131 K HN 0.165 nan 8.250 nan 0.000 0.458 132 Q N -1.006 118.811 119.800 0.028 0.000 2.033 132 Q HA 0.035 4.375 4.340 0.000 0.000 0.196 132 Q C 0.868 176.912 176.000 0.074 0.000 0.970 132 Q CA 1.240 57.072 55.803 0.049 0.000 0.828 132 Q CB 0.366 29.145 28.738 0.070 0.000 0.895 132 Q HN 0.544 nan 8.270 nan 0.000 0.440 133 G N -0.558 108.293 108.800 0.085 0.000 2.138 133 G HA2 -0.177 3.783 3.960 0.000 0.000 0.193 133 G HA3 -0.177 3.783 3.960 0.000 0.000 0.193 133 G C -0.869 174.137 174.900 0.177 0.000 0.998 133 G CA -0.050 45.106 45.100 0.093 0.000 0.668 133 G HN 0.251 nan 8.290 nan 0.000 0.516 134 W N 0.040 121.323 121.300 -0.028 0.000 3.624 134 W HA 0.571 5.231 4.660 0.000 0.000 0.312 134 W C -0.579 175.920 176.519 -0.034 0.000 1.203 134 W CA -0.133 57.193 57.345 -0.031 0.000 1.225 134 W CB 1.407 30.849 29.460 -0.031 0.000 1.321 134 W HN 0.958 nan 8.180 nan 0.000 0.506 135 G N 4.666 113.294 108.800 -0.286 0.000 2.673 135 G HA2 0.663 4.623 3.960 0.000 0.000 0.292 135 G HA3 0.663 4.623 3.960 0.000 0.000 0.292 135 G C -2.068 172.712 174.900 -0.200 0.000 1.450 135 G CA -0.932 44.118 45.100 -0.084 0.000 0.837 135 G HN 0.229 nan 8.290 nan 0.000 0.505 136 R N 0.490 120.958 120.500 -0.054 0.000 2.514 136 R HA 0.464 4.804 4.340 0.000 0.000 0.296 136 R C -1.254 175.026 176.300 -0.034 0.000 1.012 136 R CA -0.626 55.436 56.100 -0.063 0.000 0.897 136 R CB 1.880 32.181 30.300 0.003 0.000 1.184 136 R HN 0.498 nan 8.270 nan 0.000 0.440 137 I N 4.858 125.397 120.570 -0.053 0.000 2.411 137 I HA 0.371 4.541 4.170 0.000 0.000 0.284 137 I C -0.255 175.841 176.117 -0.035 0.000 1.012 137 I CA -0.677 60.601 61.300 -0.036 0.000 1.119 137 I CB 1.585 39.560 38.000 -0.042 0.000 1.261 137 I HN 0.261 nan 8.210 nan 0.000 0.448 138 I N 5.345 125.903 120.570 -0.020 0.000 2.355 138 I HA 0.326 4.496 4.170 0.000 0.000 0.288 138 I C -0.335 175.772 176.117 -0.015 0.000 0.999 138 I CA -0.573 60.716 61.300 -0.017 0.000 1.163 138 I CB 0.979 38.977 38.000 -0.004 0.000 1.316 138 I HN 0.570 nan 8.210 nan 0.000 0.454 139 N N 6.670 125.354 118.700 -0.026 0.000 2.425 139 N HA 0.393 5.134 4.740 0.000 0.000 0.268 139 N C -0.410 175.077 175.510 -0.037 0.000 0.991 139 N CA -0.716 52.315 53.050 -0.032 0.000 0.931 139 N CB 1.967 40.429 38.487 -0.042 0.000 1.130 139 N HN 0.363 nan 8.380 nan 0.000 0.493 140 I N 2.846 123.398 120.570 -0.030 0.000 2.293 140 I HA 0.108 4.278 4.170 0.000 0.000 0.299 140 I C 1.184 177.268 176.117 -0.055 0.000 1.153 140 I CA 0.158 61.441 61.300 -0.029 0.000 1.302 140 I CB -0.749 37.249 38.000 -0.004 0.000 1.460 140 I HN 0.621 nan 8.210 nan 0.000 0.552 141 A N 5.298 128.069 122.820 -0.082 0.000 3.325 141 A HA 0.568 4.889 4.320 0.000 0.000 0.187 141 A C 0.764 178.277 177.584 -0.119 0.000 1.800 141 A CA 0.767 52.730 52.037 -0.123 0.000 0.766 141 A CB 0.164 19.076 19.000 -0.145 0.000 1.206 141 A HN 0.674 nan 8.150 nan 0.000 0.449 142 S N -5.387 110.217 115.700 -0.160 0.000 2.707 142 S HA 0.384 4.854 4.470 0.000 0.000 0.268 142 S C 0.270 174.655 174.600 -0.359 0.000 1.004 142 S CA 0.687 58.770 58.200 -0.194 0.000 0.902 142 S CB -0.087 63.091 63.200 -0.036 0.000 1.157 142 S HN 1.836 nan 8.310 nan 0.000 0.468 143 A N 0.631 123.064 122.820 -0.645 0.000 2.119 143 A HA 0.129 4.449 4.320 0.000 0.000 0.217 143 A C 1.233 178.390 177.584 -0.712 0.000 1.153 143 A CA 1.530 53.006 52.037 -0.935 0.000 0.692 143 A CB -1.044 16.826 19.000 -1.883 0.000 0.799 143 A HN 0.857 nan 8.150 nan 0.000 0.458 144 H N -1.272 117.557 119.070 -0.402 0.000 2.547 144 H HA 0.171 4.727 4.556 0.000 0.000 0.274 144 H C 1.778 177.031 175.328 -0.126 0.000 1.024 144 H CA 0.057 56.030 56.048 -0.125 0.000 1.155 144 H CB 0.284 30.107 29.762 0.102 0.000 1.344 144 H HN 0.505 nan 8.280 nan 0.000 0.598 145 G N -0.571 108.080 108.800 -0.248 0.000 3.044 145 G HA2 0.076 4.036 3.960 0.000 0.000 0.223 145 G HA3 0.076 4.036 3.960 0.000 0.000 0.223 145 G C 0.975 175.376 174.900 -0.832 0.000 1.123 145 G CA -0.096 44.723 45.100 -0.468 0.000 0.765 145 G HN 0.274 nan 8.290 nan 0.000 0.546 146 L N 0.002 120.897 121.223 -0.546 0.000 2.803 146 L HA 0.313 4.653 4.340 0.000 0.000 0.246 146 L C 0.285 177.099 176.870 -0.093 0.000 1.100 146 L CA 0.044 54.665 54.840 -0.364 0.000 0.919 146 L CB 1.010 42.924 42.059 -0.242 0.000 1.285 146 L HN 0.116 nan 8.230 nan 0.000 0.522 147 V N -3.930 116.000 119.914 0.026 0.000 3.206 147 V HA 0.904 5.024 4.120 0.000 0.000 0.305 147 V C -0.714 175.583 176.094 0.339 0.000 1.257 147 V CA -0.820 61.606 62.300 0.211 0.000 1.057 147 V CB 1.588 33.530 31.823 0.199 0.000 1.075 147 V HN -0.053 nan 8.190 nan 0.000 0.443 148 A N 0.720 123.708 122.820 0.279 0.000 2.269 148 A HA 0.951 5.271 4.320 0.000 0.000 0.327 148 A C -0.033 177.689 177.584 0.230 0.000 1.112 148 A CA -0.463 51.703 52.037 0.215 0.000 0.865 148 A CB 1.635 20.691 19.000 0.093 0.000 1.227 148 A HN 1.430 nan 8.150 nan 0.000 0.498 149 S N -0.593 115.152 115.700 0.075 0.000 2.575 149 S HA 0.454 4.924 4.470 0.000 0.000 0.278 149 S C -0.662 173.947 174.600 0.015 0.000 1.139 149 S CA -0.457 57.788 58.200 0.075 0.000 0.954 149 S CB 1.314 64.540 63.200 0.044 0.000 1.054 149 S HN 0.792 nan 8.310 nan 0.000 0.483 150 V N 5.063 125.008 119.914 0.051 0.000 2.752 150 V HA 0.004 4.124 4.120 0.000 0.000 0.306 150 V C 0.835 176.958 176.094 0.049 0.000 1.099 150 V CA 1.070 63.398 62.300 0.046 0.000 1.240 150 V CB -0.160 31.693 31.823 0.050 0.000 0.887 150 V HN 1.110 nan 8.190 nan 0.000 0.499 151 N N 2.004 120.742 118.700 0.063 0.000 2.878 151 N HA -0.187 4.553 4.740 0.000 0.000 0.247 151 N C 0.199 175.799 175.510 0.151 0.000 1.021 151 N CA 1.600 54.714 53.050 0.107 0.000 0.873 151 N CB -0.772 37.769 38.487 0.089 0.000 1.128 151 N HN 0.836 nan 8.380 nan 0.000 0.571 152 K N -0.433 120.016 120.400 0.083 0.000 3.135 152 K HA 0.261 4.581 4.320 0.000 0.000 0.210 152 K C 1.146 177.774 176.600 0.048 0.000 1.176 152 K CA 0.386 56.733 56.287 0.100 0.000 1.064 152 K CB 0.470 32.950 32.500 -0.034 0.000 1.009 152 K HN 0.311 nan 8.250 nan 0.000 0.472 153 S N 0.365 116.054 115.700 -0.018 0.000 2.369 153 S HA -0.310 4.160 4.470 0.000 0.000 0.225 153 S C 2.252 176.800 174.600 -0.087 0.000 1.043 153 S CA 1.440 59.593 58.200 -0.078 0.000 1.074 153 S CB -0.354 62.765 63.200 -0.134 0.000 0.962 153 S HN 0.392 nan 8.310 nan 0.000 0.433 154 A N 0.538 123.180 122.820 -0.297 0.000 1.908 154 A HA -0.051 4.269 4.320 0.000 0.000 0.218 154 A C 2.118 179.602 177.584 -0.167 0.000 1.181 154 A CA 1.686 53.501 52.037 -0.370 0.000 0.627 154 A CB -1.282 17.513 19.000 -0.342 0.000 0.818 154 A HN 0.674 nan 8.150 nan 0.000 0.445 155 Y N 0.183 120.434 120.300 -0.082 0.000 2.133 155 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 155 Y C 2.504 178.387 175.900 -0.028 0.000 1.134 155 Y CA 1.964 60.046 58.100 -0.029 0.000 1.133 155 Y CB -0.246 38.235 38.460 0.035 0.000 0.987 155 Y HN 0.083 nan 8.280 nan 0.000 0.502 156 V N 0.300 120.283 119.914 0.114 0.000 2.233 156 V HA -0.401 3.719 4.120 0.000 0.000 0.247 156 V C 2.625 178.753 176.094 0.057 0.000 1.050 156 V CA 1.973 64.341 62.300 0.113 0.000 1.010 156 V CB -1.642 30.205 31.823 0.040 0.000 0.637 156 V HN 0.578 nan 8.190 nan 0.000 0.444 157 A N 0.083 122.866 122.820 -0.060 0.000 1.859 157 A HA -0.301 4.019 4.320 0.000 0.000 0.218 157 A C 2.465 179.989 177.584 -0.100 0.000 1.209 157 A CA 3.147 55.131 52.037 -0.088 0.000 0.639 157 A CB -1.290 17.672 19.000 -0.065 0.000 0.835 157 A HN 0.693 nan 8.150 nan 0.000 0.450 158 A N -0.836 121.857 122.820 -0.210 0.000 1.884 158 A HA -0.256 4.064 4.320 0.000 0.000 0.219 158 A C 2.120 179.591 177.584 -0.189 0.000 1.197 158 A CA 2.311 54.206 52.037 -0.237 0.000 0.637 158 A CB -0.505 18.308 19.000 -0.312 0.000 0.827 158 A HN 0.418 nan 8.150 nan 0.000 0.450 159 K N -0.889 119.376 120.400 -0.225 0.000 2.057 159 K HA -0.162 4.158 4.320 0.000 0.000 0.207 159 K C 1.849 178.388 176.600 -0.101 0.000 1.049 159 K CA 1.959 58.122 56.287 -0.206 0.000 0.931 159 K CB -0.756 31.590 32.500 -0.256 0.000 0.714 159 K HN 0.730 nan 8.250 nan 0.000 0.440 160 H N -0.377 118.619 119.070 -0.124 0.000 2.387 160 H HA -0.056 4.500 4.556 0.000 0.000 0.299 160 H C 2.035 177.311 175.328 -0.086 0.000 1.090 160 H CA 1.689 57.685 56.048 -0.086 0.000 1.332 160 H CB -0.459 29.267 29.762 -0.059 0.000 1.386 160 H HN 0.385 nan 8.280 nan 0.000 0.516 161 G N -0.363 108.452 108.800 0.026 0.000 2.432 161 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 161 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 161 G C 1.758 176.626 174.900 -0.053 0.000 1.135 161 G CA 1.040 46.123 45.100 -0.028 0.000 0.767 161 G HN 0.318 nan 8.290 nan 0.000 0.550 162 V N 0.482 120.350 119.914 -0.077 0.000 2.548 162 V HA -0.116 4.004 4.120 0.000 0.000 0.249 162 V C 2.945 178.993 176.094 -0.076 0.000 1.055 162 V CA 1.233 63.485 62.300 -0.080 0.000 1.065 162 V CB 0.149 31.909 31.823 -0.105 0.000 0.681 162 V HN 0.267 nan 8.190 nan 0.000 0.462 163 V N 0.826 120.685 119.914 -0.091 0.000 2.323 163 V HA -0.081 4.039 4.120 0.000 0.000 0.244 163 V C 2.669 178.726 176.094 -0.062 0.000 1.041 163 V CA 1.978 64.222 62.300 -0.094 0.000 1.025 163 V CB -1.423 30.316 31.823 -0.140 0.000 0.656 163 V HN 0.561 nan 8.190 nan 0.000 0.451 164 G N -0.320 108.453 108.800 -0.045 0.000 2.440 164 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 164 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 164 G C 1.668 176.550 174.900 -0.030 0.000 1.154 164 G CA 1.018 46.099 45.100 -0.030 0.000 0.767 164 G HN 0.423 nan 8.290 nan 0.000 0.552 165 L N 0.314 121.519 121.223 -0.031 0.000 2.046 165 L HA -0.091 4.249 4.340 0.000 0.000 0.208 165 L C 3.174 180.033 176.870 -0.018 0.000 1.077 165 L CA 1.666 56.496 54.840 -0.017 0.000 0.747 165 L CB -0.465 41.591 42.059 -0.006 0.000 0.896 165 L HN 0.221 nan 8.230 nan 0.000 0.432 166 T N -0.285 114.250 114.554 -0.032 0.000 2.737 166 T HA -0.253 4.097 4.350 0.000 0.000 0.269 166 T C 1.798 176.475 174.700 -0.037 0.000 1.040 166 T CA 1.569 63.647 62.100 -0.038 0.000 1.142 166 T CB -0.094 68.744 68.868 -0.050 0.000 0.861 166 T HN 0.348 nan 8.240 nan 0.000 0.456 167 K N 0.353 120.731 120.400 -0.036 0.000 2.057 167 K HA -0.001 4.319 4.320 0.000 0.000 0.206 167 K C 2.365 178.949 176.600 -0.028 0.000 1.050 167 K CA 0.879 57.146 56.287 -0.033 0.000 0.935 167 K CB -0.356 32.125 32.500 -0.031 0.000 0.715 167 K HN 0.159 nan 8.250 nan 0.000 0.439 168 V N 1.423 121.325 119.914 -0.021 0.000 2.270 168 V HA -0.236 3.884 4.120 0.000 0.000 0.245 168 V C 2.150 178.235 176.094 -0.014 0.000 1.043 168 V CA 2.120 64.412 62.300 -0.014 0.000 1.014 168 V CB -0.710 31.111 31.823 -0.004 0.000 0.645 168 V HN 0.381 nan 8.190 nan 0.000 0.447 169 T N 0.559 115.105 114.554 -0.013 0.000 2.737 169 T HA -0.236 4.114 4.350 0.000 0.000 0.269 169 T C 1.953 176.632 174.700 -0.035 0.000 1.040 169 T CA 1.794 63.883 62.100 -0.019 0.000 1.142 169 T CB -0.413 68.442 68.868 -0.022 0.000 0.861 169 T HN 0.585 nan 8.240 nan 0.000 0.456 170 A N 0.647 123.443 122.820 -0.040 0.000 1.970 170 A HA 0.175 4.495 4.320 0.000 0.000 0.216 170 A C 2.254 179.810 177.584 -0.047 0.000 1.170 170 A CA 0.796 52.801 52.037 -0.052 0.000 0.645 170 A CB -0.536 18.432 19.000 -0.054 0.000 0.816 170 A HN 0.474 nan 8.150 nan 0.000 0.447 171 L N -0.874 120.327 121.223 -0.036 0.000 2.109 171 L HA -0.098 4.242 4.340 0.000 0.000 0.207 171 L C 2.326 179.178 176.870 -0.030 0.000 1.086 171 L CA 1.159 55.980 54.840 -0.032 0.000 0.760 171 L CB -0.499 41.546 42.059 -0.024 0.000 0.910 171 L HN 0.395 nan 8.230 nan 0.000 0.437 172 E N 0.341 120.526 120.200 -0.026 0.000 2.401 172 E HA -0.158 4.192 4.350 0.000 0.000 0.199 172 E C 0.311 176.893 176.600 -0.030 0.000 1.023 172 E CA 0.738 57.125 56.400 -0.022 0.000 0.859 172 E CB 0.058 29.750 29.700 -0.014 0.000 0.780 172 E HN 0.502 nan 8.360 nan 0.000 0.523 173 N N -0.781 117.894 118.700 -0.042 0.000 2.240 173 N HA 0.152 4.892 4.740 0.000 0.000 0.240 173 N C -0.982 174.490 175.510 -0.065 0.000 1.277 173 N CA -0.079 52.939 53.050 -0.053 0.000 0.873 173 N CB 1.405 39.854 38.487 -0.062 0.000 1.222 173 N HN -0.025 nan 8.380 nan 0.000 0.507 174 A N 0.300 123.086 122.820 -0.057 0.000 2.545 174 A HA 0.482 4.802 4.320 0.000 0.000 0.253 174 A C 1.608 179.156 177.584 -0.059 0.000 1.074 174 A CA 0.978 52.978 52.037 -0.061 0.000 0.760 174 A CB -0.561 18.410 19.000 -0.048 0.000 1.005 174 A HN 0.527 nan 8.150 nan 0.000 0.506 175 G N 2.348 111.105 108.800 -0.072 0.000 2.317 175 G HA2 -0.292 3.668 3.960 0.000 0.000 0.227 175 G HA3 -0.292 3.668 3.960 0.000 0.000 0.227 175 G C 0.960 175.822 174.900 -0.062 0.000 1.042 175 G CA 0.541 45.604 45.100 -0.061 0.000 0.623 175 G HN 0.774 nan 8.290 nan 0.000 0.509 176 K N 1.214 121.576 120.400 -0.064 0.000 2.574 176 K HA 0.331 4.651 4.320 0.000 0.000 0.193 176 K C 1.876 178.432 176.600 -0.074 0.000 1.035 176 K CA 0.805 57.060 56.287 -0.054 0.000 0.982 176 K CB -0.232 32.240 32.500 -0.047 0.000 0.795 176 K HN 1.502 nan 8.250 nan 0.000 0.491 177 G N 1.449 110.171 108.800 -0.130 0.000 2.176 177 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 177 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 177 G C 0.084 174.746 174.900 -0.397 0.000 0.979 177 G CA -0.214 44.747 45.100 -0.231 0.000 0.641 177 G HN 0.262 nan 8.290 nan 0.000 0.530 178 I N 1.837 122.246 120.570 -0.269 0.000 2.404 178 I HA 0.583 4.753 4.170 0.000 0.000 0.293 178 I C 0.669 176.646 176.117 -0.233 0.000 0.992 178 I CA -0.254 60.886 61.300 -0.267 0.000 1.149 178 I CB 2.058 39.967 38.000 -0.151 0.000 1.315 178 I HN 0.251 nan 8.210 nan 0.000 0.446 179 T N 2.219 116.624 114.554 -0.249 0.000 2.932 179 T HA 0.632 4.982 4.350 0.000 0.000 0.289 179 T C -0.901 173.718 174.700 -0.135 0.000 1.039 179 T CA -0.753 61.234 62.100 -0.188 0.000 1.024 179 T CB 1.906 70.645 68.868 -0.213 0.000 1.090 179 T HN 0.699 nan 8.240 nan 0.000 0.496 180 C N 3.135 122.373 119.300 -0.102 0.000 2.551 180 C HA 0.780 5.240 4.460 0.000 0.000 0.332 180 C C -1.402 173.549 174.990 -0.066 0.000 1.139 180 C CA -0.422 58.550 59.018 -0.075 0.000 1.328 180 C CB 0.040 27.742 27.740 -0.062 0.000 1.903 180 C HN 0.996 nan 8.230 nan 0.000 0.459 181 N N 2.578 121.245 118.700 -0.056 0.000 2.416 181 N HA 0.728 5.468 4.740 0.000 0.000 0.276 181 N C -1.249 174.236 175.510 -0.042 0.000 1.261 181 N CA -0.342 52.680 53.050 -0.048 0.000 0.790 181 N CB 2.269 40.730 38.487 -0.042 0.000 1.554 181 N HN 0.886 nan 8.380 nan 0.000 0.481 182 A N 1.536 124.328 122.820 -0.046 0.000 2.304 182 A HA 0.587 4.907 4.320 0.000 0.000 0.314 182 A C -0.139 177.414 177.584 -0.052 0.000 1.187 182 A CA -0.582 51.422 52.037 -0.054 0.000 0.810 182 A CB 0.206 19.162 19.000 -0.074 0.000 1.183 182 A HN 0.612 nan 8.150 nan 0.000 0.487 183 I N 2.118 122.663 120.570 -0.042 0.000 2.396 183 I HA 0.110 4.280 4.170 0.000 0.000 0.289 183 I C -0.379 175.697 176.117 -0.068 0.000 1.056 183 I CA -0.125 61.153 61.300 -0.036 0.000 1.365 183 I CB 0.915 38.909 38.000 -0.011 0.000 1.407 183 I HN 0.568 nan 8.210 nan 0.000 0.509 184 C N 8.401 127.644 119.300 -0.096 0.000 2.136 184 C HA 0.296 4.756 4.460 0.000 0.000 0.381 184 C C -2.112 172.775 174.990 -0.172 0.000 1.039 184 C CA -1.735 57.190 59.018 -0.155 0.000 1.491 184 C CB -1.077 26.541 27.740 -0.203 0.000 1.663 184 C HN 0.481 nan 8.230 nan 0.000 0.470 185 P HA 0.156 nan 4.420 nan 0.000 0.264 185 P C 0.701 177.880 177.300 -0.201 0.000 1.193 185 P CA 0.912 63.958 63.100 -0.091 0.000 0.763 185 P CB 0.676 32.367 31.700 -0.015 0.000 0.810 186 G N 1.862 110.582 108.800 -0.133 0.000 3.086 186 G HA2 0.077 4.037 3.960 0.000 0.000 0.159 186 G HA3 0.077 4.037 3.960 0.000 0.000 0.159 186 G C -0.998 173.911 174.900 0.015 0.000 1.654 186 G CA -0.675 44.315 45.100 -0.184 0.000 1.078 186 G HN 0.445 nan 8.290 nan 0.000 0.558 187 W N 0.260 121.696 121.300 0.225 0.000 2.388 187 W HA 0.493 5.153 4.660 0.000 0.000 0.308 187 W C -0.587 176.074 176.519 0.237 0.000 1.263 187 W CA -0.639 56.822 57.345 0.194 0.000 1.286 187 W CB 1.176 30.649 29.460 0.022 0.000 1.294 187 W HN 0.023 nan 8.180 nan 0.000 0.493 188 V N 5.013 125.326 119.914 0.666 0.000 2.604 188 V HA 0.315 4.435 4.120 0.000 0.000 0.305 188 V C 0.232 176.611 176.094 0.476 0.000 1.043 188 V CA -1.320 61.275 62.300 0.491 0.000 0.888 188 V CB 1.821 33.818 31.823 0.289 0.000 0.995 188 V HN 0.402 nan 8.190 nan 0.000 0.429 189 R N 2.336 122.989 120.500 0.254 0.000 3.710 189 R HA 0.206 4.546 4.340 0.000 0.000 0.201 189 R C 0.381 176.653 176.300 -0.047 0.000 1.641 189 R CA 0.047 56.073 56.100 -0.123 0.000 1.390 189 R CB -0.077 29.723 30.300 -0.834 0.000 1.341 189 R HN 0.876 nan 8.270 nan 0.000 0.728 190 T N 0.562 115.157 114.554 0.067 0.000 2.918 190 T HA 0.278 4.628 4.350 0.000 0.000 0.283 190 T C -1.616 173.104 174.700 0.034 0.000 1.001 190 T CA -2.277 59.858 62.100 0.058 0.000 1.041 190 T CB 1.369 70.301 68.868 0.106 0.000 1.028 190 T HN 0.138 nan 8.240 nan 0.000 0.511 191 P HA -0.151 nan 4.420 nan 0.000 0.217 191 P C 1.649 178.967 177.300 0.029 0.000 1.158 191 P CA 1.740 64.852 63.100 0.019 0.000 0.887 191 P CB -0.224 31.492 31.700 0.028 0.000 0.792 192 L N -3.635 117.620 121.223 0.053 0.000 2.072 192 L HA -0.003 4.337 4.340 0.000 0.000 0.205 192 L C 1.485 178.391 176.870 0.061 0.000 1.079 192 L CA 1.456 56.331 54.840 0.058 0.000 0.752 192 L CB -1.411 40.694 42.059 0.076 0.000 0.906 192 L HN -0.267 nan 8.230 nan 0.000 0.436 193 V N 0.957 120.924 119.914 0.089 0.000 3.413 193 V HA 0.080 4.200 4.120 0.000 0.000 0.344 193 V C 1.574 177.689 176.094 0.036 0.000 1.225 193 V CA 0.657 63.013 62.300 0.093 0.000 1.324 193 V CB -0.906 31.052 31.823 0.226 0.000 1.161 193 V HN 0.514 nan 8.190 nan 0.000 0.432 194 E N 0.141 120.345 120.200 0.007 0.000 2.717 194 E HA 0.057 4.407 4.350 0.000 0.000 0.204 194 E C 1.867 178.454 176.600 -0.021 0.000 0.911 194 E CA 0.056 56.440 56.400 -0.026 0.000 1.370 194 E CB 0.425 30.095 29.700 -0.051 0.000 1.315 194 E HN 0.263 nan 8.360 nan 0.000 0.643 195 K N 1.655 122.049 120.400 -0.009 0.000 2.113 195 K HA -0.121 4.199 4.320 0.000 0.000 0.208 195 K C 2.025 178.617 176.600 -0.013 0.000 1.047 195 K CA 1.648 57.930 56.287 -0.008 0.000 0.928 195 K CB -0.092 32.410 32.500 0.002 0.000 0.716 195 K HN 0.124 nan 8.250 nan 0.000 0.446 196 Q N -0.442 119.348 119.800 -0.017 0.000 2.050 196 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 196 Q C 1.906 177.882 176.000 -0.041 0.000 0.980 196 Q CA 1.602 57.388 55.803 -0.029 0.000 0.840 196 Q CB -0.267 28.443 28.738 -0.047 0.000 0.898 196 Q HN 0.203 nan 8.270 nan 0.000 0.424 197 I N 1.275 121.820 120.570 -0.042 0.000 2.381 197 I HA -0.283 3.888 4.170 0.000 0.000 0.255 197 I C 1.772 177.876 176.117 -0.022 0.000 1.140 197 I CA 1.607 62.891 61.300 -0.028 0.000 1.404 197 I CB -0.328 37.681 38.000 0.014 0.000 1.075 197 I HN 0.203 nan 8.210 nan 0.000 0.433 198 E N -0.339 119.849 120.200 -0.020 0.000 2.216 198 E HA 0.118 4.468 4.350 0.000 0.000 0.192 198 E C 2.285 178.876 176.600 -0.015 0.000 0.973 198 E CA 0.657 57.047 56.400 -0.016 0.000 0.851 198 E CB -0.174 29.517 29.700 -0.015 0.000 0.804 198 E HN 0.442 nan 8.360 nan 0.000 0.477 199 A N 0.952 123.763 122.820 -0.016 0.000 2.186 199 A HA -0.123 4.197 4.320 0.000 0.000 0.219 199 A C 1.951 179.526 177.584 -0.015 0.000 1.159 199 A CA 0.890 52.919 52.037 -0.013 0.000 0.680 199 A CB -0.334 18.659 19.000 -0.012 0.000 0.787 199 A HN 0.347 nan 8.150 nan 0.000 0.467 200 I N -2.149 118.409 120.570 -0.020 0.000 4.081 200 I HA 0.143 4.313 4.170 0.000 0.000 0.333 200 I C 1.666 177.772 176.117 -0.018 0.000 1.413 200 I CA 0.470 61.758 61.300 -0.021 0.000 1.110 200 I CB 0.273 38.254 38.000 -0.030 0.000 1.082 200 I HN 0.193 nan 8.210 nan 0.000 0.402 201 S N 0.596 116.287 115.700 -0.015 0.000 2.481 201 S HA -0.125 4.345 4.470 0.000 0.000 0.231 201 S C 1.619 176.212 174.600 -0.010 0.000 0.996 201 S CA 1.824 60.017 58.200 -0.012 0.000 0.942 201 S CB 0.088 63.281 63.200 -0.011 0.000 0.768 201 S HN 0.809 nan 8.310 nan 0.000 0.520 202 Q N -0.897 118.897 119.800 -0.010 0.000 2.563 202 Q HA 0.163 4.503 4.340 0.000 0.000 0.236 202 Q C 1.845 177.840 176.000 -0.008 0.000 0.792 202 Q CA -0.088 55.710 55.803 -0.008 0.000 0.960 202 Q CB -0.804 27.929 28.738 -0.007 0.000 1.304 202 Q HN 0.386 nan 8.270 nan 0.000 0.566 203 Q N 1.560 121.355 119.800 -0.008 0.000 2.443 203 Q HA -0.156 4.184 4.340 0.000 0.000 0.213 203 Q C 1.149 177.144 176.000 -0.008 0.000 0.982 203 Q CA 1.803 57.602 55.803 -0.007 0.000 0.894 203 Q CB 0.255 28.989 28.738 -0.007 0.000 0.947 203 Q HN 0.277 nan 8.270 nan 0.000 0.480 204 K N -0.791 119.604 120.400 -0.010 0.000 2.287 204 K HA 0.167 4.487 4.320 0.000 0.000 0.199 204 K C 0.953 177.547 176.600 -0.010 0.000 1.061 204 K CA 1.463 57.743 56.287 -0.011 0.000 0.976 204 K CB 0.175 32.666 32.500 -0.015 0.000 0.898 204 K HN 0.274 nan 8.250 nan 0.000 0.492 205 G N 0.220 109.014 108.800 -0.009 0.000 2.192 205 G HA2 -0.084 3.876 3.960 0.000 0.000 0.193 205 G HA3 -0.084 3.876 3.960 0.000 0.000 0.193 205 G C -0.351 174.544 174.900 -0.008 0.000 0.999 205 G CA 0.091 45.186 45.100 -0.008 0.000 0.659 205 G HN 0.211 nan 8.290 nan 0.000 0.503 206 I N 0.004 120.569 120.570 -0.009 0.000 2.934 206 I HA 0.624 4.794 4.170 0.000 0.000 0.306 206 I C 0.284 176.397 176.117 -0.007 0.000 1.110 206 I CA -2.086 59.210 61.300 -0.007 0.000 1.019 206 I CB 0.943 38.938 38.000 -0.008 0.000 1.227 206 I HN 0.126 nan 8.210 nan 0.000 0.434 207 D N 2.643 123.040 120.400 -0.005 0.000 2.325 207 D HA -0.106 4.534 4.640 0.000 0.000 0.237 207 D C 1.318 177.617 176.300 -0.003 0.000 1.328 207 D CA -0.175 53.823 54.000 -0.004 0.000 0.918 207 D CB 0.803 41.602 40.800 -0.003 0.000 1.156 207 D HN 0.642 nan 8.370 nan 0.000 0.485 208 I N 0.487 121.055 120.570 -0.003 0.000 2.113 208 I HA -0.356 3.814 4.170 0.000 0.000 0.242 208 I C 2.138 178.263 176.117 0.014 0.000 1.057 208 I CA 1.858 63.158 61.300 -0.001 0.000 1.314 208 I CB -0.372 37.622 38.000 -0.010 0.000 1.022 208 I HN 0.303 nan 8.210 nan 0.000 0.408 209 E N 1.029 121.239 120.200 0.017 0.000 2.012 209 E HA -0.254 4.096 4.350 0.000 0.000 0.197 209 E C 2.297 178.911 176.600 0.023 0.000 1.007 209 E CA 1.710 58.129 56.400 0.031 0.000 0.816 209 E CB -1.231 28.483 29.700 0.023 0.000 0.762 209 E HN 0.631 nan 8.360 nan 0.000 0.451 210 A N 1.661 124.485 122.820 0.007 0.000 1.859 210 A HA -0.158 4.162 4.320 0.000 0.000 0.217 210 A C 2.368 179.943 177.584 -0.015 0.000 1.198 210 A CA 2.719 54.754 52.037 -0.005 0.000 0.629 210 A CB -0.906 18.090 19.000 -0.007 0.000 0.830 210 A HN 0.289 nan 8.150 nan 0.000 0.446 211 A N -0.979 121.833 122.820 -0.014 0.000 2.259 211 A HA 0.319 4.640 4.320 0.000 0.000 0.212 211 A C 2.107 179.672 177.584 -0.033 0.000 1.178 211 A CA 1.642 53.664 52.037 -0.025 0.000 0.734 211 A CB -0.654 18.334 19.000 -0.020 0.000 0.774 211 A HN 0.973 nan 8.150 nan 0.000 0.481 212 A N 0.010 122.826 122.820 -0.007 0.000 1.924 212 A HA 0.061 4.381 4.320 0.000 0.000 0.211 212 A C 2.129 179.657 177.584 -0.094 0.000 1.198 212 A CA 0.733 52.787 52.037 0.027 0.000 0.657 212 A CB -0.204 18.896 19.000 0.166 0.000 0.852 212 A HN 0.485 nan 8.150 nan 0.000 0.454 213 R N -0.391 120.065 120.500 -0.073 0.000 2.236 213 R HA -0.023 4.317 4.340 0.000 0.000 0.208 213 R C 1.843 178.067 176.300 -0.127 0.000 1.036 213 R CA 1.089 57.118 56.100 -0.118 0.000 1.001 213 R CB -0.069 30.195 30.300 -0.059 0.000 0.896 213 R HN 0.525 nan 8.270 nan 0.000 0.464 214 E N 1.582 121.721 120.200 -0.101 0.000 2.106 214 E HA -0.128 4.222 4.350 0.000 0.000 0.192 214 E C 1.505 178.031 176.600 -0.123 0.000 0.984 214 E CA 0.774 57.121 56.400 -0.089 0.000 0.806 214 E CB -0.002 29.660 29.700 -0.063 0.000 0.750 214 E HN 0.262 nan 8.360 nan 0.000 0.458 215 L N -0.179 120.930 121.223 -0.189 0.000 2.627 215 L HA 0.196 4.536 4.340 0.000 0.000 0.233 215 L C 0.894 177.498 176.870 -0.444 0.000 1.144 215 L CA 0.232 54.900 54.840 -0.287 0.000 0.892 215 L CB 0.177 42.017 42.059 -0.365 0.000 1.039 215 L HN 0.188 nan 8.230 nan 0.000 0.442 216 L N -1.790 119.238 121.223 -0.325 0.000 2.663 216 L HA 0.300 4.640 4.340 0.000 0.000 0.218 216 L C 2.438 179.234 176.870 -0.124 0.000 1.043 216 L CA 0.703 55.376 54.840 -0.278 0.000 0.876 216 L CB -0.388 41.431 42.059 -0.400 0.000 1.263 216 L HN 0.134 nan 8.230 nan 0.000 0.486 217 A N 0.289 123.037 122.820 -0.120 0.000 2.024 217 A HA -0.254 4.066 4.320 0.000 0.000 0.220 217 A C 2.073 179.599 177.584 -0.097 0.000 1.164 217 A CA 1.969 53.953 52.037 -0.089 0.000 0.643 217 A CB -0.419 18.538 19.000 -0.071 0.000 0.806 217 A HN 0.473 nan 8.150 nan 0.000 0.451 218 E N -0.550 119.591 120.200 -0.099 0.000 2.077 218 E HA -0.192 4.158 4.350 0.000 0.000 0.193 218 E C 1.461 177.931 176.600 -0.218 0.000 0.989 218 E CA 1.410 57.744 56.400 -0.110 0.000 0.800 218 E CB 0.047 29.711 29.700 -0.061 0.000 0.746 218 E HN 0.497 nan 8.360 nan 0.000 0.452 219 K N -0.771 119.435 120.400 -0.324 0.000 2.474 219 K HA 0.103 4.423 4.320 0.000 0.000 0.202 219 K C 0.281 176.508 176.600 -0.621 0.000 1.248 219 K CA -0.000 55.804 56.287 -0.804 0.000 0.946 219 K CB 0.774 32.272 32.500 -1.671 0.000 1.102 219 K HN -0.011 nan 8.250 nan 0.000 0.541 220 Q N 2.024 121.692 119.800 -0.221 0.000 2.431 220 Q HA 0.182 4.522 4.340 0.000 0.000 0.249 220 Q C -2.233 173.752 176.000 -0.024 0.000 1.025 220 Q CA -2.069 53.724 55.803 -0.017 0.000 0.835 220 Q CB 1.744 30.573 28.738 0.152 0.000 1.207 220 Q HN -0.171 nan 8.270 nan 0.000 0.490 221 P HA -0.228 nan 4.420 nan 0.000 0.216 221 P C 1.076 178.376 177.300 0.000 0.000 1.150 221 P CA 1.543 64.637 63.100 -0.011 0.000 0.843 221 P CB 0.249 31.951 31.700 0.004 0.000 0.787 222 S N -0.630 115.082 115.700 0.019 0.000 2.419 222 S HA -0.134 4.336 4.470 0.000 0.000 0.233 222 S C 1.324 175.929 174.600 0.009 0.000 1.016 222 S CA 0.928 59.141 58.200 0.022 0.000 0.974 222 S CB -1.304 61.921 63.200 0.043 0.000 0.786 222 S HN 0.116 nan 8.310 nan 0.000 0.492 223 L N -0.691 120.524 121.223 -0.014 0.000 4.496 223 L HA -0.210 4.130 4.340 0.000 0.000 0.419 223 L C -0.542 176.303 176.870 -0.041 0.000 1.139 223 L CA 0.725 55.536 54.840 -0.049 0.000 0.975 223 L CB -2.090 39.952 42.059 -0.029 0.000 2.099 223 L HN 0.580 nan 8.230 nan 0.000 0.818 224 Q N -0.466 119.333 119.800 -0.001 0.000 2.337 224 Q HA 0.592 4.932 4.340 0.000 0.000 0.270 224 Q C -0.510 175.566 176.000 0.126 0.000 1.043 224 Q CA -0.874 54.981 55.803 0.088 0.000 0.794 224 Q CB 1.748 30.550 28.738 0.108 0.000 1.281 224 Q HN -0.026 nan 8.270 nan 0.000 0.446 225 F N 0.505 120.504 119.950 0.081 0.000 2.539 225 F HA 0.093 4.620 4.527 0.000 0.000 0.340 225 F C 0.635 176.504 175.800 0.114 0.000 1.185 225 F CA -0.417 57.657 58.000 0.123 0.000 1.333 225 F CB 0.313 39.366 39.000 0.088 0.000 1.152 225 F HN 0.201 nan 8.300 nan 0.000 0.602 226 V N 0.882 121.000 119.914 0.340 0.000 2.686 226 V HA 0.355 4.475 4.120 0.000 0.000 0.295 226 V C 0.243 176.453 176.094 0.193 0.000 1.057 226 V CA -0.636 61.790 62.300 0.210 0.000 1.012 226 V CB 1.468 33.392 31.823 0.169 0.000 1.006 226 V HN 0.902 nan 8.190 nan 0.000 0.477 227 T N 1.676 116.306 114.554 0.127 0.000 2.925 227 T HA 0.429 4.780 4.350 0.000 0.000 0.285 227 T C -2.031 172.713 174.700 0.075 0.000 1.021 227 T CA -2.132 60.023 62.100 0.093 0.000 1.042 227 T CB 1.916 70.825 68.868 0.068 0.000 1.037 227 T HN 0.376 nan 8.240 nan 0.000 0.481 228 P HA -0.079 nan 4.420 nan 0.000 0.218 228 P C 1.190 178.519 177.300 0.048 0.000 1.146 228 P CA 0.934 64.067 63.100 0.057 0.000 0.813 228 P CB 0.186 31.917 31.700 0.050 0.000 0.778 229 E N -0.681 119.545 120.200 0.044 0.000 2.299 229 E HA -0.149 4.202 4.350 0.000 0.000 0.193 229 E C 1.843 178.464 176.600 0.034 0.000 0.998 229 E CA 0.511 56.932 56.400 0.036 0.000 0.851 229 E CB -0.081 29.639 29.700 0.034 0.000 0.795 229 E HN 0.300 nan 8.360 nan 0.000 0.492 230 Q N 0.152 119.977 119.800 0.041 0.000 2.083 230 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 230 Q C 2.339 178.362 176.000 0.038 0.000 0.969 230 Q CA 1.052 56.877 55.803 0.037 0.000 0.838 230 Q CB 0.031 28.796 28.738 0.044 0.000 0.900 230 Q HN 0.344 nan 8.270 nan 0.000 0.436 231 L N 0.008 121.258 121.223 0.044 0.000 2.083 231 L HA -0.106 4.234 4.340 0.000 0.000 0.209 231 L C 2.399 179.294 176.870 0.042 0.000 1.083 231 L CA 1.103 55.969 54.840 0.043 0.000 0.752 231 L CB -0.834 41.253 42.059 0.046 0.000 0.899 231 L HN 0.345 nan 8.230 nan 0.000 0.433 232 G N -0.144 108.677 108.800 0.036 0.000 2.422 232 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 232 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 232 G C 1.586 176.506 174.900 0.034 0.000 1.146 232 G CA 0.738 45.854 45.100 0.027 0.000 0.769 232 G HN 0.481 nan 8.290 nan 0.000 0.547 233 G N 1.030 109.853 108.800 0.038 0.000 2.402 233 G HA2 0.071 4.031 3.960 0.000 0.000 0.216 233 G HA3 0.071 4.031 3.960 0.000 0.000 0.216 233 G C 2.037 176.997 174.900 0.101 0.000 1.162 233 G CA 1.468 46.600 45.100 0.053 0.000 0.777 233 G HN 0.612 nan 8.290 nan 0.000 0.539 234 A N 1.199 124.074 122.820 0.092 0.000 1.898 234 A HA 0.294 4.614 4.320 0.000 0.000 0.216 234 A C 2.822 180.502 177.584 0.159 0.000 1.181 234 A CA 2.171 54.297 52.037 0.148 0.000 0.620 234 A CB -0.821 18.233 19.000 0.091 0.000 0.819 234 A HN 0.754 nan 8.150 nan 0.000 0.442 235 A N -0.382 122.491 122.820 0.090 0.000 1.851 235 A HA -0.091 4.229 4.320 0.000 0.000 0.216 235 A C 2.236 179.857 177.584 0.062 0.000 1.195 235 A CA 2.021 54.094 52.037 0.060 0.000 0.622 235 A CB -1.217 17.807 19.000 0.040 0.000 0.831 235 A HN 0.448 nan 8.150 nan 0.000 0.444 236 V N -1.136 118.819 119.914 0.069 0.000 2.282 236 V HA -0.291 3.829 4.120 0.000 0.000 0.249 236 V C 2.320 178.468 176.094 0.090 0.000 1.057 236 V CA 2.421 64.759 62.300 0.064 0.000 1.032 236 V CB -0.951 30.907 31.823 0.059 0.000 0.645 236 V HN 0.639 nan 8.190 nan 0.000 0.447 237 F N 0.402 120.358 119.950 0.011 0.000 2.134 237 F HA -0.158 4.369 4.527 0.000 0.000 0.299 237 F C 1.983 177.794 175.800 0.018 0.000 1.097 237 F CA 1.625 59.634 58.000 0.014 0.000 1.264 237 F CB -0.305 38.699 39.000 0.007 0.000 1.001 237 F HN 0.052 nan 8.300 nan 0.000 0.479 238 L N -0.756 120.395 121.223 -0.121 0.000 2.362 238 L HA -0.153 4.187 4.340 0.000 0.000 0.219 238 L C 2.227 178.985 176.870 -0.186 0.000 1.134 238 L CA 0.949 55.661 54.840 -0.214 0.000 0.807 238 L CB -0.749 41.279 42.059 -0.051 0.000 0.927 238 L HN 0.070 nan 8.230 nan 0.000 0.447 239 S N -0.844 114.797 115.700 -0.099 0.000 2.501 239 S HA -0.005 4.465 4.470 0.000 0.000 0.220 239 S C 1.184 175.801 174.600 0.029 0.000 0.997 239 S CA 0.336 58.534 58.200 -0.004 0.000 0.919 239 S CB 0.037 63.260 63.200 0.038 0.000 0.778 239 S HN 0.580 nan 8.310 nan 0.000 0.523 240 S N 1.319 116.968 115.700 -0.086 0.000 2.634 240 S HA 0.566 5.036 4.470 0.000 0.000 0.261 240 S C 1.288 175.886 174.600 -0.004 0.000 1.271 240 S CA -0.154 58.026 58.200 -0.034 0.000 0.985 240 S CB 0.938 64.099 63.200 -0.066 0.000 0.968 240 S HN 0.219 nan 8.310 nan 0.000 0.568 241 A N 0.475 123.340 122.820 0.076 0.000 2.119 241 A HA 0.329 4.650 4.320 0.000 0.000 0.217 241 A C 2.252 179.839 177.584 0.004 0.000 1.153 241 A CA 1.137 53.249 52.037 0.125 0.000 0.692 241 A CB -1.494 17.593 19.000 0.145 0.000 0.799 241 A HN 1.291 nan 8.150 nan 0.000 0.458 242 A N -0.329 122.459 122.820 -0.054 0.000 2.019 242 A HA 0.237 4.557 4.320 0.000 0.000 0.219 242 A C 1.956 179.452 177.584 -0.148 0.000 1.164 242 A CA 1.589 53.598 52.037 -0.047 0.000 0.644 242 A CB -0.477 18.561 19.000 0.064 0.000 0.805 242 A HN 1.076 nan 8.150 nan 0.000 0.449 243 A N -0.850 121.779 122.820 -0.318 0.000 2.507 243 A HA 0.342 4.662 4.320 0.000 0.000 0.270 243 A C 0.885 178.341 177.584 -0.214 0.000 1.318 243 A CA 0.437 52.284 52.037 -0.316 0.000 0.924 243 A CB -0.290 18.392 19.000 -0.529 0.000 1.061 243 A HN 0.298 nan 8.150 nan 0.000 0.516 244 D N -0.139 120.162 120.400 -0.165 0.000 2.218 244 D HA -0.104 4.536 4.640 0.000 0.000 0.204 244 D C 1.340 177.538 176.300 -0.170 0.000 0.976 244 D CA 1.204 55.085 54.000 -0.197 0.000 0.853 244 D CB 0.227 40.952 40.800 -0.124 0.000 0.939 244 D HN 0.274 nan 8.370 nan 0.000 0.481 245 Q N -0.680 119.053 119.800 -0.111 0.000 2.188 245 Q HA 0.214 4.554 4.340 0.000 0.000 0.212 245 Q C -0.150 175.806 176.000 -0.074 0.000 0.846 245 Q CA -0.121 55.631 55.803 -0.085 0.000 0.989 245 Q CB 0.525 29.232 28.738 -0.051 0.000 1.114 245 Q HN 0.324 nan 8.270 nan 0.000 0.488 246 M N 0.960 120.504 119.600 -0.093 0.000 2.080 246 M HA 0.295 4.775 4.480 0.000 0.000 0.350 246 M C -1.033 175.215 176.300 -0.088 0.000 1.143 246 M CA 0.185 55.444 55.300 -0.069 0.000 1.064 246 M CB 0.825 33.389 32.600 -0.061 0.000 1.429 246 M HN -0.109 nan 8.290 nan 0.000 0.418 247 T N 2.142 116.653 114.554 -0.072 0.000 2.932 247 T HA 0.581 4.931 4.350 0.000 0.000 0.318 247 T C 0.271 174.936 174.700 -0.058 0.000 1.265 247 T CA 0.611 62.664 62.100 -0.078 0.000 1.036 247 T CB 1.423 70.232 68.868 -0.098 0.000 1.209 247 T HN 0.930 nan 8.240 nan 0.000 0.484 248 G N 2.143 110.909 108.800 -0.056 0.000 2.176 248 G HA2 -0.153 3.807 3.960 0.000 0.000 0.252 248 G HA3 -0.153 3.807 3.960 0.000 0.000 0.252 248 G C 0.193 175.067 174.900 -0.042 0.000 1.024 248 G CA 0.736 45.808 45.100 -0.047 0.000 0.755 248 G HN 1.063 nan 8.290 nan 0.000 0.507 249 T N -0.656 113.873 114.554 -0.041 0.000 2.887 249 T HA 0.778 5.128 4.350 0.000 0.000 0.292 249 T C 0.422 175.098 174.700 -0.040 0.000 1.087 249 T CA 0.694 62.772 62.100 -0.037 0.000 1.009 249 T CB 1.559 70.412 68.868 -0.025 0.000 1.203 249 T HN 0.953 nan 8.240 nan 0.000 0.518 250 T N 1.274 115.801 114.554 -0.045 0.000 2.902 250 T HA 0.635 4.985 4.350 0.000 0.000 0.283 250 T C -0.333 174.346 174.700 -0.036 0.000 1.009 250 T CA -0.873 61.194 62.100 -0.055 0.000 1.051 250 T CB 0.948 69.766 68.868 -0.084 0.000 0.999 250 T HN 0.535 nan 8.240 nan 0.000 0.474 251 L N 2.456 123.660 121.223 -0.031 0.000 2.356 251 L HA 0.433 4.773 4.340 0.000 0.000 0.264 251 L C -0.229 176.618 176.870 -0.037 0.000 1.029 251 L CA -0.476 54.358 54.840 -0.010 0.000 0.897 251 L CB 0.980 43.056 42.059 0.028 0.000 1.256 251 L HN 0.760 nan 8.230 nan 0.000 0.444 252 S N 5.164 120.833 115.700 -0.051 0.000 2.528 252 S HA 0.466 4.936 4.470 0.000 0.000 0.277 252 S C 0.070 174.640 174.600 -0.050 0.000 1.297 252 S CA -0.232 57.923 58.200 -0.076 0.000 1.052 252 S CB 0.552 63.698 63.200 -0.090 0.000 0.917 252 S HN 0.532 nan 8.310 nan 0.000 0.492 253 L N 4.020 125.210 121.223 -0.054 0.000 2.594 253 L HA 0.328 4.669 4.340 0.000 0.000 0.245 253 L C -0.230 176.634 176.870 -0.010 0.000 1.460 253 L CA -0.373 54.457 54.840 -0.016 0.000 0.865 253 L CB 0.486 42.545 42.059 0.001 0.000 1.131 253 L HN 0.587 nan 8.230 nan 0.000 0.506 254 D N -0.903 119.494 120.400 -0.006 0.000 2.449 254 D HA 0.126 4.767 4.640 0.000 0.000 0.210 254 D C 1.220 177.615 176.300 0.157 0.000 1.094 254 D CA 0.468 54.495 54.000 0.046 0.000 0.846 254 D CB 0.748 41.515 40.800 -0.055 0.000 1.003 254 D HN 0.326 nan 8.370 nan 0.000 0.504 255 G N -0.132 108.732 108.800 0.107 0.000 2.248 255 G HA2 0.125 4.086 3.960 0.000 0.000 0.252 255 G HA3 0.125 4.086 3.960 0.000 0.000 0.252 255 G C 1.114 176.078 174.900 0.106 0.000 1.085 255 G CA 0.402 45.564 45.100 0.103 0.000 0.845 255 G HN 1.266 nan 8.290 nan 0.000 0.494 256 G N -1.606 107.255 108.800 0.103 0.000 2.217 256 G HA2 -0.334 3.626 3.960 0.000 0.000 0.246 256 G HA3 -0.334 3.626 3.960 0.000 0.000 0.246 256 G C 1.494 176.488 174.900 0.157 0.000 0.990 256 G CA 1.141 46.298 45.100 0.095 0.000 0.627 256 G HN 1.469 nan 8.290 nan 0.000 0.522 257 W N 2.562 123.840 121.300 -0.037 0.000 2.289 257 W HA -0.260 4.400 4.660 0.000 0.000 0.331 257 W C 2.438 178.928 176.519 -0.049 0.000 1.283 257 W CA 3.999 61.311 57.345 -0.056 0.000 1.252 257 W CB -1.260 28.133 29.460 -0.112 0.000 1.153 257 W HN 0.688 nan 8.180 nan 0.000 0.467 258 T N -1.217 113.514 114.554 0.294 0.000 3.118 258 T HA 0.230 4.580 4.350 0.000 0.000 0.260 258 T C 1.843 176.605 174.700 0.104 0.000 1.139 258 T CA 1.084 63.272 62.100 0.146 0.000 1.085 258 T CB -0.526 68.324 68.868 -0.030 0.000 0.934 258 T HN 0.151 nan 8.240 nan 0.000 0.518 259 A N 2.039 124.919 122.820 0.099 0.000 2.067 259 A HA 0.219 4.540 4.320 0.000 0.000 0.217 259 A C 1.491 179.109 177.584 0.057 0.000 1.156 259 A CA 0.153 52.226 52.037 0.061 0.000 0.683 259 A CB -0.276 18.753 19.000 0.048 0.000 0.808 259 A HN 0.789 nan 8.150 nan 0.000 0.455 260 R N 0.000 120.543 120.500 0.072 0.000 2.786 260 R HA 0.000 4.340 4.340 0.000 0.000 0.208 260 R CA 0.000 56.130 56.100 0.050 0.000 0.921 260 R CB 0.000 30.317 30.300 0.028 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535