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 1w54_1_A DATA FIRST_RESID 13 DATA SEQUENCE TRLRRNRRDD FSRRLVRENV LTVDDLILPV FVLDGVNQRE SIPSMPGVER DATA SEQUENCE LSIDQLLIEA EEWVALGIPA LALFPVTPVE KKSLDAAEAY NPEGIAQRAT DATA SEQUENCE RALRERFPEL GIITDVALDP FTTHGQCGIL DDDGYVLNDV SIDVLVRQAL DATA SEQUENCE SHAEAGAQVV APSDMMDGRI GAIREALESA GHTNVRVMAY SAKYASAYYG DATA SEQUENCE PFRDAXXXXX XXXXXXXATY QMDPANSDEA LHEVAADLAE GADMVMVKPG DATA SEQUENCE MPYLDIVRRV KDEFRAPTFV YQVSGEYAMH MGAIQNGWLA ESVILESLTA DATA SEQUENCE FKRAGADGIL TYFAKQAAEQ LRRG 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.695 174.700 -0.008 0.000 1.109 13 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 13 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 14 R N 4.119 124.613 120.500 -0.010 0.000 2.510 14 R HA 0.399 4.739 4.340 0.000 0.000 0.287 14 R C 0.464 176.754 176.300 -0.017 0.000 1.084 14 R CA -0.679 55.413 56.100 -0.013 0.000 0.934 14 R CB 1.347 31.641 30.300 -0.011 0.000 1.201 14 R HN 0.430 nan 8.270 nan 0.000 0.431 15 L N 1.831 123.042 121.223 -0.020 0.000 2.395 15 L HA 0.089 4.429 4.340 0.000 0.000 0.218 15 L C 2.102 178.953 176.870 -0.032 0.000 1.130 15 L CA 1.092 55.916 54.840 -0.025 0.000 0.826 15 L CB -0.147 41.898 42.059 -0.025 0.000 0.941 15 L HN 0.428 nan 8.230 nan 0.000 0.451 16 R N -0.423 120.061 120.500 -0.028 0.000 2.193 16 R HA -0.093 4.247 4.340 0.000 0.000 0.229 16 R C 2.260 178.538 176.300 -0.038 0.000 1.110 16 R CA 0.727 56.808 56.100 -0.032 0.000 0.988 16 R CB -0.180 30.106 30.300 -0.024 0.000 0.871 16 R HN 0.369 nan 8.270 nan 0.000 0.458 17 R N 0.479 120.958 120.500 -0.034 0.000 2.094 17 R HA -0.113 4.227 4.340 0.000 0.000 0.239 17 R C 1.627 177.886 176.300 -0.068 0.000 1.137 17 R CA 1.473 57.551 56.100 -0.036 0.000 0.943 17 R CB -0.382 29.905 30.300 -0.022 0.000 0.850 17 R HN 0.271 nan 8.270 nan 0.000 0.433 18 N N 0.648 119.299 118.700 -0.083 0.000 2.520 18 N HA -0.093 4.647 4.740 0.000 0.000 0.185 18 N C 1.433 176.847 175.510 -0.161 0.000 1.068 18 N CA 0.829 53.797 53.050 -0.138 0.000 0.911 18 N CB -0.063 38.355 38.487 -0.115 0.000 0.961 18 N HN 0.290 nan 8.380 nan 0.000 0.446 19 R N 0.274 120.708 120.500 -0.110 0.000 2.246 19 R HA 0.104 4.444 4.340 0.000 0.000 0.199 19 R C 1.899 178.145 176.300 -0.090 0.000 0.984 19 R CA 0.068 56.110 56.100 -0.097 0.000 1.015 19 R CB 0.074 30.336 30.300 -0.064 0.000 0.930 19 R HN 0.009 nan 8.270 nan 0.000 0.475 20 R N 1.635 122.084 120.500 -0.084 0.000 2.091 20 R HA -0.081 4.259 4.340 0.000 0.000 0.238 20 R C -0.328 175.946 176.300 -0.043 0.000 1.136 20 R CA 1.528 57.599 56.100 -0.049 0.000 0.959 20 R CB -0.068 30.215 30.300 -0.027 0.000 0.856 20 R HN 0.059 nan 8.270 nan 0.000 0.437 21 D N -0.951 119.390 120.400 -0.099 0.000 2.646 21 D HA 0.053 4.693 4.640 0.000 0.000 0.245 21 D C -0.298 175.908 176.300 -0.157 0.000 1.099 21 D CA -0.312 53.652 54.000 -0.060 0.000 0.849 21 D CB 1.668 42.511 40.800 0.072 0.000 1.448 21 D HN 0.024 nan 8.370 nan 0.000 0.489 22 D N 1.208 121.582 120.400 -0.044 0.000 2.170 22 D HA -0.271 4.369 4.640 0.000 0.000 0.193 22 D C 1.846 178.115 176.300 -0.053 0.000 1.004 22 D CA 1.753 55.733 54.000 -0.033 0.000 0.860 22 D CB -0.100 40.715 40.800 0.026 0.000 0.931 22 D HN 0.490 nan 8.370 nan 0.000 0.448 23 F N 0.671 120.619 119.950 -0.003 0.000 2.134 23 F HA -0.089 4.438 4.527 0.000 0.000 0.299 23 F C 2.387 178.184 175.800 -0.004 0.000 1.097 23 F CA 1.565 59.563 58.000 -0.003 0.000 1.264 23 F CB -1.207 37.792 39.000 -0.002 0.000 1.001 23 F HN 0.030 nan 8.300 nan 0.000 0.479 24 S N 0.907 115.728 115.700 -1.465 0.000 2.368 24 S HA -0.119 4.351 4.470 0.000 0.000 0.224 24 S C 2.025 176.384 174.600 -0.401 0.000 1.029 24 S CA 0.795 58.395 58.200 -1.001 0.000 0.988 24 S CB -0.813 61.775 63.200 -1.021 0.000 0.838 24 S HN 0.490 nan 8.310 nan 0.000 0.462 25 R N 1.292 121.601 120.500 -0.319 0.000 2.091 25 R HA 0.010 4.350 4.340 0.000 0.000 0.238 25 R C 2.742 178.977 176.300 -0.110 0.000 1.136 25 R CA 1.644 57.644 56.100 -0.167 0.000 0.959 25 R CB -0.311 29.916 30.300 -0.122 0.000 0.856 25 R HN 0.448 nan 8.270 nan 0.000 0.437 26 R N 0.371 120.817 120.500 -0.090 0.000 2.092 26 R HA -0.033 4.307 4.340 0.000 0.000 0.231 26 R C 2.332 178.620 176.300 -0.020 0.000 1.119 26 R CA 0.942 57.024 56.100 -0.030 0.000 0.970 26 R CB -0.224 30.084 30.300 0.013 0.000 0.864 26 R HN 0.187 nan 8.270 nan 0.000 0.440 27 L N 0.384 121.591 121.223 -0.028 0.000 2.141 27 L HA -0.101 4.239 4.340 0.000 0.000 0.209 27 L C 2.066 178.924 176.870 -0.020 0.000 1.094 27 L CA 0.853 55.693 54.840 0.001 0.000 0.763 27 L CB -0.143 41.933 42.059 0.028 0.000 0.908 27 L HN 0.168 nan 8.230 nan 0.000 0.437 28 V N -3.094 116.791 119.914 -0.049 0.000 3.647 28 V HA 0.137 4.257 4.120 0.000 0.000 0.279 28 V C 1.135 177.207 176.094 -0.037 0.000 1.314 28 V CA -0.463 61.811 62.300 -0.043 0.000 1.125 28 V CB -0.468 31.319 31.823 -0.059 0.000 0.907 28 V HN 0.209 nan 8.190 nan 0.000 0.434 29 R N 1.793 122.272 120.500 -0.035 0.000 2.480 29 R HA 0.050 4.390 4.340 0.000 0.000 0.303 29 R C 1.080 177.366 176.300 -0.022 0.000 0.985 29 R CA 0.746 56.828 56.100 -0.030 0.000 1.051 29 R CB 0.094 30.378 30.300 -0.026 0.000 0.935 29 R HN 0.613 nan 8.270 nan 0.000 0.410 30 E N 2.526 122.712 120.200 -0.023 0.000 2.216 30 E HA -0.019 4.331 4.350 0.000 0.000 0.192 30 E C -0.080 176.511 176.600 -0.016 0.000 0.988 30 E CA 0.687 57.075 56.400 -0.019 0.000 0.834 30 E CB 0.165 29.852 29.700 -0.020 0.000 0.772 30 E HN 0.570 nan 8.360 nan 0.000 0.479 31 N N 0.000 118.690 118.700 -0.017 0.000 2.284 31 N HA 0.348 5.088 4.740 0.000 0.000 0.289 31 N C -1.447 174.055 175.510 -0.013 0.000 1.179 31 N CA -0.398 52.644 53.050 -0.015 0.000 0.774 31 N CB 2.974 41.452 38.487 -0.015 0.000 1.548 31 N HN -0.209 nan 8.380 nan 0.000 0.473 32 V N 1.620 121.528 119.914 -0.010 0.000 2.709 32 V HA 0.376 4.496 4.120 0.000 0.000 0.308 32 V C -0.544 175.548 176.094 -0.004 0.000 1.062 32 V CA -0.800 61.496 62.300 -0.007 0.000 0.901 32 V CB 2.384 34.205 31.823 -0.004 0.000 1.003 32 V HN 0.499 nan 8.190 nan 0.000 0.425 33 L N 5.219 126.441 121.223 -0.001 0.000 2.292 33 L HA 0.801 5.141 4.340 0.000 0.000 0.284 33 L C 0.402 177.274 176.870 0.004 0.000 1.065 33 L CA 0.901 55.744 54.840 0.004 0.000 0.806 33 L CB 1.527 43.592 42.059 0.010 0.000 1.175 33 L HN 0.974 nan 8.230 nan 0.000 0.431 34 T N 0.922 115.478 114.554 0.003 0.000 2.858 34 T HA 0.272 4.622 4.350 0.000 0.000 0.285 34 T C 0.666 175.370 174.700 0.006 0.000 1.052 34 T CA -0.043 62.060 62.100 0.005 0.000 1.009 34 T CB 1.043 69.913 68.868 0.004 0.000 1.241 34 T HN 0.354 nan 8.240 nan 0.000 0.542 35 V N 0.701 120.620 119.914 0.009 0.000 2.809 35 V HA -0.030 4.090 4.120 0.000 0.000 0.256 35 V C 1.783 177.878 176.094 0.002 0.000 1.080 35 V CA 2.030 64.335 62.300 0.008 0.000 1.102 35 V CB -1.065 30.767 31.823 0.015 0.000 0.705 35 V HN 0.876 nan 8.190 nan 0.000 0.475 36 D N 0.450 120.852 120.400 0.003 0.000 2.265 36 D HA -0.133 4.507 4.640 0.000 0.000 0.208 36 D C 1.534 177.833 176.300 -0.001 0.000 0.977 36 D CA 1.333 55.334 54.000 0.003 0.000 0.871 36 D CB -0.193 40.609 40.800 0.003 0.000 0.925 36 D HN 0.544 nan 8.370 nan 0.000 0.485 37 D N -0.267 120.127 120.400 -0.010 0.000 2.340 37 D HA 0.046 4.686 4.640 0.000 0.000 0.220 37 D C 0.491 176.775 176.300 -0.026 0.000 1.039 37 D CA 0.111 54.096 54.000 -0.025 0.000 0.866 37 D CB 0.574 41.360 40.800 -0.024 0.000 0.913 37 D HN 0.238 nan 8.370 nan 0.000 0.523 38 L N 1.173 122.381 121.223 -0.025 0.000 2.282 38 L HA 0.458 4.798 4.340 0.000 0.000 0.288 38 L C -0.062 176.756 176.870 -0.088 0.000 1.033 38 L CA -0.505 54.304 54.840 -0.052 0.000 0.807 38 L CB 1.910 43.946 42.059 -0.038 0.000 1.209 38 L HN -0.320 nan 8.230 nan 0.000 0.423 39 I N 4.033 124.518 120.570 -0.143 0.000 2.436 39 I HA 0.274 4.444 4.170 0.000 0.000 0.289 39 I C -0.743 175.192 176.117 -0.303 0.000 1.010 39 I CA -0.671 60.506 61.300 -0.204 0.000 1.098 39 I CB 2.355 40.230 38.000 -0.208 0.000 1.266 39 I HN 0.365 nan 8.210 nan 0.000 0.434 40 L N 10.034 131.047 121.223 -0.350 0.000 2.255 40 L HA 0.563 4.903 4.340 0.000 0.000 0.289 40 L C -2.446 174.148 176.870 -0.461 0.000 1.046 40 L CA -1.760 52.804 54.840 -0.460 0.000 0.816 40 L CB 0.475 42.148 42.059 -0.643 0.000 1.197 40 L HN 0.245 nan 8.230 nan 0.000 0.427 41 P HA 0.325 nan 4.420 nan 0.000 0.278 41 P C -1.333 175.795 177.300 -0.288 0.000 1.238 41 P CA -0.259 62.644 63.100 -0.328 0.000 0.794 41 P CB 1.370 32.781 31.700 -0.482 0.000 0.955 42 V N 3.010 122.814 119.914 -0.184 0.000 2.808 42 V HA 0.374 4.494 4.120 0.000 0.000 0.308 42 V C -0.726 175.317 176.094 -0.084 0.000 1.099 42 V CA -0.431 61.780 62.300 -0.148 0.000 0.920 42 V CB 1.669 33.446 31.823 -0.078 0.000 1.014 42 V HN 0.293 nan 8.190 nan 0.000 0.425 43 F N 3.130 123.181 119.950 0.169 0.000 2.410 43 F HA 0.630 5.157 4.527 0.000 0.000 0.349 43 F C 0.205 176.057 175.800 0.087 0.000 1.117 43 F CA -0.682 57.387 58.000 0.114 0.000 1.104 43 F CB 1.666 40.676 39.000 0.018 0.000 1.122 43 F HN 0.156 nan 8.300 nan 0.000 0.483 44 V N 5.454 125.519 119.914 0.251 0.000 2.384 44 V HA 0.424 4.544 4.120 0.000 0.000 0.287 44 V C -0.019 176.142 176.094 0.111 0.000 1.020 44 V CA -0.836 61.557 62.300 0.154 0.000 0.850 44 V CB 1.471 33.362 31.823 0.113 0.000 0.987 44 V HN 0.565 nan 8.190 nan 0.000 0.436 45 L N 2.695 123.969 121.223 0.086 0.000 2.375 45 L HA 0.564 4.904 4.340 0.000 0.000 0.268 45 L C 0.249 177.146 176.870 0.044 0.000 1.058 45 L CA -0.532 54.338 54.840 0.051 0.000 0.803 45 L CB 1.503 43.584 42.059 0.037 0.000 1.212 45 L HN 0.572 nan 8.230 nan 0.000 0.451 46 D N 0.113 120.532 120.400 0.030 0.000 2.377 46 D HA 0.512 5.152 4.640 0.000 0.000 0.245 46 D C 0.402 176.715 176.300 0.022 0.000 1.196 46 D CA 1.171 55.188 54.000 0.028 0.000 0.962 46 D CB 1.261 42.073 40.800 0.020 0.000 1.127 46 D HN 0.721 nan 8.370 nan 0.000 0.471 47 G N -0.944 107.868 108.800 0.020 0.000 2.615 47 G HA2 -0.041 3.919 3.960 0.000 0.000 0.218 47 G HA3 -0.041 3.919 3.960 0.000 0.000 0.218 47 G C -1.197 173.714 174.900 0.017 0.000 1.339 47 G CA -0.187 44.922 45.100 0.015 0.000 0.884 47 G HN 0.783 nan 8.290 nan 0.000 0.559 48 V N 0.211 120.134 119.914 0.014 0.000 2.841 48 V HA 0.690 4.810 4.120 0.000 0.000 0.310 48 V C 0.611 176.712 176.094 0.012 0.000 1.090 48 V CA 0.561 62.869 62.300 0.013 0.000 0.930 48 V CB 1.751 33.579 31.823 0.009 0.000 1.014 48 V HN 1.823 nan 8.190 nan 0.000 0.425 49 N N 2.343 121.051 118.700 0.013 0.000 2.754 49 N HA -0.161 4.579 4.740 0.000 0.000 0.248 49 N C -0.190 175.328 175.510 0.013 0.000 1.093 49 N CA 0.770 53.827 53.050 0.012 0.000 0.699 49 N CB -0.347 38.144 38.487 0.007 0.000 1.016 49 N HN 0.687 nan 8.380 nan 0.000 0.552 50 Q N 0.536 120.347 119.800 0.018 0.000 2.271 50 Q HA 0.503 4.843 4.340 0.000 0.000 0.258 50 Q C -0.095 175.921 176.000 0.028 0.000 0.936 50 Q CA -0.041 55.773 55.803 0.019 0.000 0.909 50 Q CB 1.536 30.285 28.738 0.018 0.000 1.253 50 Q HN 0.285 nan 8.270 nan 0.000 0.440 51 R N 1.517 122.031 120.500 0.024 0.000 2.533 51 R HA 0.454 4.794 4.340 0.000 0.000 0.288 51 R C -0.813 175.500 176.300 0.021 0.000 1.039 51 R CA -0.447 55.672 56.100 0.032 0.000 0.909 51 R CB 2.075 32.395 30.300 0.034 0.000 1.195 51 R HN 0.518 nan 8.270 nan 0.000 0.438 52 E N 1.300 121.511 120.200 0.019 0.000 2.246 52 E HA 0.280 4.630 4.350 0.000 0.000 0.266 52 E C -0.896 175.703 176.600 -0.002 0.000 0.880 52 E CA -0.588 55.811 56.400 -0.002 0.000 0.762 52 E CB 2.482 32.167 29.700 -0.024 0.000 1.180 52 E HN 0.346 nan 8.360 nan 0.000 0.416 53 S N 2.006 117.704 115.700 -0.003 0.000 2.585 53 S HA 0.283 4.753 4.470 0.000 0.000 0.273 53 S C 0.162 174.740 174.600 -0.036 0.000 1.339 53 S CA -0.234 57.964 58.200 -0.003 0.000 1.028 53 S CB 0.328 63.532 63.200 0.006 0.000 0.906 53 S HN 0.336 nan 8.310 nan 0.000 0.528 54 I N 4.081 124.625 120.570 -0.044 0.000 2.354 54 I HA 0.260 4.430 4.170 0.000 0.000 0.286 54 I C -1.694 174.396 176.117 -0.046 0.000 1.007 54 I CA -2.102 59.147 61.300 -0.085 0.000 1.167 54 I CB 1.817 39.726 38.000 -0.151 0.000 1.320 54 I HN 0.450 nan 8.210 nan 0.000 0.458 55 P HA -0.144 nan 4.420 nan 0.000 0.216 55 P C 1.431 178.726 177.300 -0.008 0.000 1.153 55 P CA 1.147 64.236 63.100 -0.020 0.000 0.848 55 P CB 0.075 31.761 31.700 -0.024 0.000 0.787 56 S N -1.746 113.942 115.700 -0.020 0.000 2.547 56 S HA -0.003 4.467 4.470 0.000 0.000 0.235 56 S C 0.969 175.592 174.600 0.039 0.000 0.980 56 S CA 0.653 58.855 58.200 0.003 0.000 0.941 56 S CB -0.962 62.233 63.200 -0.008 0.000 0.763 56 S HN 0.101 nan 8.310 nan 0.000 0.532 57 M N 1.653 121.276 119.600 0.037 0.000 1.949 57 M HA 0.401 4.881 4.480 0.000 0.000 0.234 57 M C -3.171 173.228 176.300 0.166 0.000 0.855 57 M CA -1.737 53.638 55.300 0.125 0.000 0.800 57 M CB 1.906 34.471 32.600 -0.058 0.000 1.697 57 M HN -0.186 nan 8.290 nan 0.000 0.357 58 P HA 0.176 nan 4.420 nan 0.000 0.267 58 P C 1.064 178.493 177.300 0.216 0.000 1.205 58 P CA 1.092 64.276 63.100 0.141 0.000 0.765 58 P CB 0.755 32.504 31.700 0.082 0.000 0.828 59 G N 1.184 110.076 108.800 0.153 0.000 2.176 59 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 59 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 59 G C -0.101 174.887 174.900 0.145 0.000 0.979 59 G CA -0.068 45.136 45.100 0.173 0.000 0.641 59 G HN 0.537 nan 8.290 nan 0.000 0.530 60 V N 0.997 120.965 119.914 0.089 0.000 2.459 60 V HA 0.653 4.773 4.120 0.000 0.000 0.295 60 V C -0.014 176.119 176.094 0.065 0.000 1.029 60 V CA -0.759 61.565 62.300 0.041 0.000 0.874 60 V CB 1.752 33.512 31.823 -0.106 0.000 0.985 60 V HN 0.359 nan 8.190 nan 0.000 0.438 61 E N 3.337 123.605 120.200 0.113 0.000 2.238 61 E HA 0.542 4.892 4.350 0.000 0.000 0.267 61 E C -0.896 175.799 176.600 0.158 0.000 0.887 61 E CA -0.990 55.473 56.400 0.104 0.000 0.769 61 E CB 2.537 32.302 29.700 0.108 0.000 1.187 61 E HN 0.539 nan 8.360 nan 0.000 0.416 62 R N 1.732 122.294 120.500 0.105 0.000 2.490 62 R HA 0.421 4.761 4.340 0.000 0.000 0.280 62 R C -0.349 176.022 176.300 0.119 0.000 1.077 62 R CA -0.036 56.145 56.100 0.135 0.000 1.065 62 R CB 0.457 30.775 30.300 0.030 0.000 1.003 62 R HN 0.318 nan 8.270 nan 0.000 0.470 63 L N 1.438 122.746 121.223 0.142 0.000 2.410 63 L HA 0.319 4.659 4.340 0.000 0.000 0.270 63 L C 0.143 177.071 176.870 0.096 0.000 0.983 63 L CA -0.913 53.996 54.840 0.116 0.000 0.822 63 L CB 2.260 44.410 42.059 0.152 0.000 1.285 63 L HN 0.773 nan 8.230 nan 0.000 0.409 64 S N 1.408 117.148 115.700 0.066 0.000 2.596 64 S HA 0.290 4.760 4.470 0.000 0.000 0.260 64 S C 1.212 175.849 174.600 0.061 0.000 1.336 64 S CA -0.554 57.679 58.200 0.055 0.000 0.993 64 S CB 1.016 64.238 63.200 0.037 0.000 0.923 64 S HN 0.531 nan 8.310 nan 0.000 0.567 65 I N 1.507 122.110 120.570 0.055 0.000 2.226 65 I HA -0.217 3.953 4.170 0.000 0.000 0.245 65 I C 2.410 178.558 176.117 0.052 0.000 1.100 65 I CA 1.728 63.064 61.300 0.059 0.000 1.374 65 I CB -0.617 37.413 38.000 0.049 0.000 1.057 65 I HN 0.814 nan 8.210 nan 0.000 0.413 66 D N 0.520 120.941 120.400 0.036 0.000 2.123 66 D HA -0.250 4.390 4.640 0.000 0.000 0.196 66 D C 1.852 178.165 176.300 0.022 0.000 0.992 66 D CA 1.320 55.334 54.000 0.024 0.000 0.833 66 D CB -0.582 40.227 40.800 0.015 0.000 0.954 66 D HN 0.363 nan 8.370 nan 0.000 0.455 67 Q N -0.183 119.631 119.800 0.024 0.000 2.187 67 Q HA 0.034 4.374 4.340 0.000 0.000 0.199 67 Q C 2.397 178.398 176.000 0.001 0.000 0.957 67 Q CA 0.144 55.954 55.803 0.012 0.000 0.857 67 Q CB -0.410 28.343 28.738 0.025 0.000 0.929 67 Q HN 0.313 nan 8.270 nan 0.000 0.453 68 L N 0.602 121.852 121.223 0.046 0.000 2.046 68 L HA -0.129 4.211 4.340 0.000 0.000 0.208 68 L C 2.038 178.914 176.870 0.010 0.000 1.077 68 L CA 1.480 56.362 54.840 0.071 0.000 0.747 68 L CB -0.645 41.501 42.059 0.145 0.000 0.896 68 L HN 0.127 nan 8.230 nan 0.000 0.432 69 L N -1.185 120.083 121.223 0.074 0.000 2.131 69 L HA -0.225 4.115 4.340 0.000 0.000 0.210 69 L C 2.443 179.389 176.870 0.126 0.000 1.092 69 L CA 1.252 56.198 54.840 0.176 0.000 0.759 69 L CB -0.478 41.665 42.059 0.139 0.000 0.903 69 L HN 0.280 nan 8.230 nan 0.000 0.435 70 I N -0.687 119.877 120.570 -0.010 0.000 2.193 70 I HA -0.196 3.974 4.170 0.000 0.000 0.240 70 I C 2.518 178.498 176.117 -0.229 0.000 1.084 70 I CA 0.956 62.218 61.300 -0.062 0.000 1.365 70 I CB -0.234 37.732 38.000 -0.058 0.000 1.064 70 I HN 0.212 nan 8.210 nan 0.000 0.410 71 E N 0.970 120.933 120.200 -0.395 0.000 2.204 71 E HA -0.172 4.178 4.350 0.000 0.000 0.195 71 E C 2.206 177.956 176.600 -1.417 0.000 0.990 71 E CA 1.259 57.172 56.400 -0.811 0.000 0.821 71 E CB -0.251 28.952 29.700 -0.827 0.000 0.750 71 E HN 0.491 nan 8.360 nan 0.000 0.477 72 A N 1.109 123.295 122.820 -1.056 0.000 2.066 72 A HA -0.158 4.162 4.320 0.000 0.000 0.218 72 A C 1.987 179.113 177.584 -0.763 0.000 1.157 72 A CA 0.941 52.467 52.037 -0.850 0.000 0.670 72 A CB -0.296 18.401 19.000 -0.505 0.000 0.804 72 A HN 0.182 nan 8.150 nan 0.000 0.453 73 E N -0.095 119.835 120.200 -0.450 0.000 2.058 73 E HA -0.222 4.128 4.350 0.000 0.000 0.194 73 E C 1.921 178.401 176.600 -0.200 0.000 0.997 73 E CA 1.579 57.866 56.400 -0.188 0.000 0.801 73 E CB -0.135 29.572 29.700 0.012 0.000 0.746 73 E HN 0.742 nan 8.360 nan 0.000 0.450 74 E N -0.371 119.665 120.200 -0.272 0.000 2.106 74 E HA -0.154 4.196 4.350 0.000 0.000 0.192 74 E C 1.891 178.468 176.600 -0.038 0.000 0.984 74 E CA 0.658 56.964 56.400 -0.157 0.000 0.806 74 E CB -0.042 29.554 29.700 -0.174 0.000 0.750 74 E HN 0.391 nan 8.360 nan 0.000 0.458 75 W N 0.396 121.626 121.300 -0.117 0.000 2.358 75 W HA -0.100 4.559 4.660 0.000 0.000 0.303 75 W C 2.147 178.582 176.519 -0.140 0.000 1.208 75 W CA 0.363 57.636 57.345 -0.120 0.000 1.274 75 W CB -1.142 28.230 29.460 -0.145 0.000 1.138 75 W HN -0.048 nan 8.180 nan 0.000 0.515 76 V N 0.932 120.834 119.914 -0.021 0.000 2.515 76 V HA -0.228 3.892 4.120 0.000 0.000 0.250 76 V C 2.521 178.616 176.094 0.002 0.000 1.058 76 V CA 2.043 64.307 62.300 -0.059 0.000 1.064 76 V CB -1.468 30.253 31.823 -0.171 0.000 0.675 76 V HN 0.123 nan 8.190 nan 0.000 0.461 77 A N -0.330 122.492 122.820 0.004 0.000 1.929 77 A HA -0.052 4.268 4.320 0.000 0.000 0.216 77 A C 2.106 179.711 177.584 0.036 0.000 1.176 77 A CA 1.266 53.316 52.037 0.023 0.000 0.628 77 A CB -0.436 18.574 19.000 0.016 0.000 0.816 77 A HN 0.510 nan 8.150 nan 0.000 0.444 78 L N -1.221 120.035 121.223 0.054 0.000 2.465 78 L HA 0.076 4.416 4.340 0.000 0.000 0.224 78 L C 1.798 178.696 176.870 0.047 0.000 1.145 78 L CA 0.679 55.556 54.840 0.062 0.000 0.834 78 L CB -0.241 41.876 42.059 0.097 0.000 0.944 78 L HN 0.612 nan 8.230 nan 0.000 0.451 79 G N 0.266 109.089 108.800 0.039 0.000 2.175 79 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 79 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 79 G C 0.327 175.238 174.900 0.018 0.000 0.982 79 G CA -0.328 44.788 45.100 0.027 0.000 0.641 79 G HN 0.257 nan 8.290 nan 0.000 0.527 80 I N 2.519 123.101 120.570 0.020 0.000 2.845 80 I HA 0.030 4.200 4.170 0.000 0.000 0.290 80 I C 0.203 176.307 176.117 -0.021 0.000 1.202 80 I CA -0.794 60.499 61.300 -0.012 0.000 1.406 80 I CB 0.868 38.847 38.000 -0.034 0.000 1.383 80 I HN 0.031 nan 8.210 nan 0.000 0.549 81 P HA -0.045 nan 4.420 nan 0.000 0.218 81 P C 0.098 177.374 177.300 -0.039 0.000 1.149 81 P CA 0.965 64.053 63.100 -0.021 0.000 0.817 81 P CB 0.375 32.069 31.700 -0.009 0.000 0.785 82 A N -1.269 121.507 122.820 -0.074 0.000 2.612 82 A HA 0.664 4.984 4.320 0.000 0.000 0.293 82 A C -1.486 176.006 177.584 -0.153 0.000 1.075 82 A CA -0.670 51.308 52.037 -0.099 0.000 0.680 82 A CB 0.604 19.538 19.000 -0.110 0.000 1.279 82 A HN -0.034 nan 8.150 nan 0.000 0.411 83 L N 0.488 121.616 121.223 -0.159 0.000 2.330 83 L HA 0.803 5.143 4.340 0.000 0.000 0.271 83 L C 0.312 177.042 176.870 -0.232 0.000 1.013 83 L CA -0.898 53.813 54.840 -0.216 0.000 0.816 83 L CB 2.075 44.040 42.059 -0.156 0.000 1.287 83 L HN 0.893 nan 8.230 nan 0.000 0.435 84 A N 3.454 126.107 122.820 -0.279 0.000 2.273 84 A HA 0.686 5.006 4.320 0.000 0.000 0.315 84 A C -0.626 176.694 177.584 -0.440 0.000 1.256 84 A CA -0.493 51.337 52.037 -0.345 0.000 0.851 84 A CB 0.510 19.335 19.000 -0.292 0.000 1.172 84 A HN 0.625 nan 8.150 nan 0.000 0.508 85 L N 2.022 122.948 121.223 -0.495 0.000 2.326 85 L HA 0.481 4.821 4.340 0.000 0.000 0.278 85 L C -1.122 175.358 176.870 -0.651 0.000 1.092 85 L CA -0.079 54.526 54.840 -0.391 0.000 0.810 85 L CB 0.628 42.547 42.059 -0.233 0.000 1.153 85 L HN 0.645 nan 8.230 nan 0.000 0.439 86 F N 3.717 123.674 119.950 0.012 0.000 2.513 86 F HA 0.371 4.898 4.527 0.000 0.000 0.358 86 F C -2.047 173.825 175.800 0.120 0.000 1.118 86 F CA -2.196 55.870 58.000 0.110 0.000 1.037 86 F CB 1.223 40.334 39.000 0.184 0.000 1.276 86 F HN 0.264 nan 8.300 nan 0.000 0.446 87 P HA 0.128 nan 4.420 nan 0.000 0.275 87 P C -0.498 176.848 177.300 0.076 0.000 1.228 87 P CA -0.158 63.021 63.100 0.132 0.000 0.786 87 P CB 1.914 33.689 31.700 0.126 0.000 0.927 88 V N 3.301 123.242 119.914 0.045 0.000 2.288 88 V HA 0.121 4.241 4.120 0.000 0.000 0.266 88 V C 0.658 176.723 176.094 -0.049 0.000 1.048 88 V CA -0.125 62.153 62.300 -0.037 0.000 0.842 88 V CB 0.153 31.953 31.823 -0.038 0.000 1.064 88 V HN 0.530 nan 8.190 nan 0.000 0.472 89 T N 7.763 122.256 114.554 -0.102 0.000 2.834 89 T HA 0.241 4.591 4.350 0.000 0.000 0.298 89 T C -2.160 172.505 174.700 -0.058 0.000 0.966 89 T CA -0.595 61.458 62.100 -0.079 0.000 1.141 89 T CB 0.847 69.603 68.868 -0.188 0.000 0.905 89 T HN 0.404 nan 8.240 nan 0.000 0.535 90 P HA 0.090 nan 4.420 nan 0.000 0.265 90 P C 1.099 178.383 177.300 -0.028 0.000 1.193 90 P CA -0.253 62.834 63.100 -0.022 0.000 0.765 90 P CB 0.463 32.160 31.700 -0.005 0.000 0.823 91 V N 3.311 123.204 119.914 -0.036 0.000 2.278 91 V HA -0.296 3.824 4.120 0.000 0.000 0.251 91 V C 2.359 178.438 176.094 -0.025 0.000 1.062 91 V CA 2.396 64.675 62.300 -0.036 0.000 1.038 91 V CB -1.075 30.727 31.823 -0.034 0.000 0.646 91 V HN 0.742 nan 8.190 nan 0.000 0.447 92 E N 0.747 120.937 120.200 -0.017 0.000 2.209 92 E HA -0.266 4.084 4.350 0.000 0.000 0.196 92 E C 1.729 178.324 176.600 -0.008 0.000 0.993 92 E CA 1.339 57.732 56.400 -0.012 0.000 0.819 92 E CB -0.380 29.314 29.700 -0.009 0.000 0.745 92 E HN 0.568 nan 8.360 nan 0.000 0.477 93 K N 1.062 121.462 120.400 0.001 0.000 2.487 93 K HA 0.100 4.420 4.320 0.000 0.000 0.192 93 K C 0.421 177.039 176.600 0.029 0.000 1.027 93 K CA 0.158 56.455 56.287 0.016 0.000 1.054 93 K CB 0.244 32.767 32.500 0.038 0.000 0.824 93 K HN 0.116 nan 8.250 nan 0.000 0.510 94 K N 1.716 122.119 120.400 0.005 0.000 2.218 94 K HA 0.140 4.460 4.320 0.000 0.000 0.276 94 K C 0.329 176.913 176.600 -0.026 0.000 1.022 94 K CA -0.181 56.103 56.287 -0.005 0.000 0.946 94 K CB 1.237 33.708 32.500 -0.048 0.000 1.000 94 K HN 0.020 nan 8.250 nan 0.000 0.468 95 S N 1.185 116.862 115.700 -0.038 0.000 2.705 95 S HA 0.244 4.714 4.470 0.000 0.000 0.280 95 S C 0.161 174.720 174.600 -0.068 0.000 1.174 95 S CA -0.917 57.257 58.200 -0.044 0.000 0.823 95 S CB 0.748 63.928 63.200 -0.033 0.000 1.162 95 S HN 0.457 nan 8.310 nan 0.000 0.487 96 L N 1.319 122.523 121.223 -0.031 0.000 2.109 96 L HA 0.103 4.443 4.340 0.000 0.000 0.207 96 L C 1.812 178.697 176.870 0.025 0.000 1.086 96 L CA 2.574 57.416 54.840 0.004 0.000 0.760 96 L CB -0.813 41.273 42.059 0.046 0.000 0.910 96 L HN 0.951 nan 8.230 nan 0.000 0.437 97 D N -0.487 119.921 120.400 0.013 0.000 2.349 97 D HA 0.063 4.704 4.640 0.000 0.000 0.215 97 D C 1.240 177.544 176.300 0.007 0.000 1.016 97 D CA 0.703 54.718 54.000 0.025 0.000 0.870 97 D CB -0.189 40.631 40.800 0.033 0.000 0.917 97 D HN 0.316 nan 8.370 nan 0.000 0.524 98 A N -0.530 122.275 122.820 -0.024 0.000 2.826 98 A HA -0.180 4.140 4.320 0.000 0.000 0.274 98 A C 1.884 179.330 177.584 -0.229 0.000 1.443 98 A CA 1.271 53.286 52.037 -0.037 0.000 0.833 98 A CB -2.265 16.753 19.000 0.031 0.000 1.023 98 A HN 0.854 nan 8.150 nan 0.000 0.600 99 A N -0.705 121.938 122.820 -0.296 0.000 2.024 99 A HA -0.024 4.296 4.320 0.000 0.000 0.220 99 A C 1.700 178.730 177.584 -0.923 0.000 1.164 99 A CA 2.200 53.809 52.037 -0.713 0.000 0.643 99 A CB -0.303 18.460 19.000 -0.396 0.000 0.806 99 A HN 1.053 nan 8.150 nan 0.000 0.451 100 E N 0.388 120.282 120.200 -0.509 0.000 2.265 100 E HA -0.044 4.306 4.350 0.000 0.000 0.196 100 E C 1.862 177.994 176.600 -0.780 0.000 0.996 100 E CA 1.162 57.300 56.400 -0.435 0.000 0.832 100 E CB -0.480 29.177 29.700 -0.071 0.000 0.756 100 E HN 0.506 nan 8.360 nan 0.000 0.491 101 A N 0.182 122.269 122.820 -1.223 0.000 1.948 101 A HA -0.208 4.112 4.320 0.000 0.000 0.220 101 A C 1.661 178.914 177.584 -0.553 0.000 1.177 101 A CA 1.819 53.062 52.037 -1.323 0.000 0.636 101 A CB -0.876 17.622 19.000 -0.837 0.000 0.815 101 A HN 0.596 nan 8.150 nan 0.000 0.449 102 Y N -2.151 117.935 120.300 -0.356 0.000 2.636 102 Y HA 0.456 5.006 4.550 0.000 0.000 0.260 102 Y C 0.135 175.949 175.900 -0.143 0.000 1.177 102 Y CA -1.417 56.546 58.100 -0.227 0.000 1.209 102 Y CB -0.891 37.453 38.460 -0.194 0.000 1.166 102 Y HN 0.157 nan 8.280 nan 0.000 0.531 103 N N 3.613 122.205 118.700 -0.179 0.000 2.442 103 N HA 0.125 4.865 4.740 0.000 0.000 0.265 103 N C -1.906 173.598 175.510 -0.010 0.000 1.138 103 N CA -2.355 50.641 53.050 -0.090 0.000 0.956 103 N CB 1.415 39.821 38.487 -0.135 0.000 1.067 103 N HN 0.041 nan 8.380 nan 0.000 0.474 104 P HA -0.061 nan 4.420 nan 0.000 0.222 104 P C 0.103 177.417 177.300 0.023 0.000 1.147 104 P CA 1.120 64.239 63.100 0.030 0.000 0.790 104 P CB 0.399 32.117 31.700 0.031 0.000 0.780 105 E N -0.511 119.697 120.200 0.013 0.000 2.419 105 E HA 0.200 4.550 4.350 0.000 0.000 0.190 105 E C 1.148 177.759 176.600 0.019 0.000 1.040 105 E CA -0.076 56.332 56.400 0.014 0.000 0.900 105 E CB -0.154 29.552 29.700 0.009 0.000 1.054 105 E HN 0.135 nan 8.360 nan 0.000 0.462 106 G N 0.633 109.445 108.800 0.021 0.000 2.634 106 G HA2 0.189 4.149 3.960 0.000 0.000 0.255 106 G HA3 0.189 4.149 3.960 0.000 0.000 0.255 106 G C 1.186 176.126 174.900 0.066 0.000 1.205 106 G CA -0.570 44.558 45.100 0.047 0.000 0.884 106 G HN 0.068 nan 8.290 nan 0.000 0.549 107 I N 0.878 121.504 120.570 0.093 0.000 2.163 107 I HA -0.259 3.911 4.170 0.000 0.000 0.243 107 I C 3.086 179.240 176.117 0.062 0.000 1.085 107 I CA 1.743 63.089 61.300 0.076 0.000 1.347 107 I CB -0.129 37.923 38.000 0.086 0.000 1.044 107 I HN 0.531 nan 8.210 nan 0.000 0.408 108 A N -0.075 122.791 122.820 0.077 0.000 1.930 108 A HA -0.240 4.080 4.320 0.000 0.000 0.217 108 A C 2.191 179.756 177.584 -0.032 0.000 1.175 108 A CA 1.549 53.586 52.037 -0.001 0.000 0.627 108 A CB -0.482 18.503 19.000 -0.025 0.000 0.815 108 A HN 0.390 nan 8.150 nan 0.000 0.443 109 Q N -0.547 119.268 119.800 0.025 0.000 2.123 109 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 109 Q C 2.232 178.243 176.000 0.018 0.000 0.966 109 Q CA 1.470 57.292 55.803 0.032 0.000 0.845 109 Q CB -0.191 28.587 28.738 0.067 0.000 0.907 109 Q HN 0.635 nan 8.270 nan 0.000 0.439 110 R N -0.102 120.413 120.500 0.024 0.000 2.081 110 R HA -0.045 4.295 4.340 0.000 0.000 0.235 110 R C 2.165 178.477 176.300 0.020 0.000 1.131 110 R CA 1.265 57.378 56.100 0.022 0.000 0.960 110 R CB -0.365 29.950 30.300 0.026 0.000 0.856 110 R HN 0.264 nan 8.270 nan 0.000 0.436 111 A N -0.055 122.776 122.820 0.019 0.000 1.930 111 A HA -0.111 4.209 4.320 0.000 0.000 0.217 111 A C 2.096 179.690 177.584 0.016 0.000 1.175 111 A CA 1.685 53.737 52.037 0.025 0.000 0.627 111 A CB -0.612 18.405 19.000 0.028 0.000 0.815 111 A HN 0.250 nan 8.150 nan 0.000 0.443 112 T N -0.296 114.250 114.554 -0.012 0.000 2.674 112 T HA -0.142 4.208 4.350 0.000 0.000 0.265 112 T C 2.099 176.801 174.700 0.005 0.000 1.039 112 T CA 1.549 63.636 62.100 -0.021 0.000 1.150 112 T CB -0.245 68.588 68.868 -0.059 0.000 0.864 112 T HN 0.489 nan 8.240 nan 0.000 0.427 113 R N 0.838 121.342 120.500 0.007 0.000 2.096 113 R HA -0.076 4.264 4.340 0.000 0.000 0.240 113 R C 2.789 179.096 176.300 0.011 0.000 1.139 113 R CA 1.437 57.543 56.100 0.010 0.000 0.952 113 R CB -0.573 29.733 30.300 0.010 0.000 0.854 113 R HN 0.375 nan 8.270 nan 0.000 0.436 114 A N 1.133 123.963 122.820 0.017 0.000 1.877 114 A HA -0.147 4.173 4.320 0.000 0.000 0.216 114 A C 2.204 179.807 177.584 0.032 0.000 1.186 114 A CA 1.274 53.320 52.037 0.016 0.000 0.620 114 A CB -0.534 18.481 19.000 0.026 0.000 0.822 114 A HN 0.186 nan 8.150 nan 0.000 0.443 115 L N -1.127 120.143 121.223 0.078 0.000 2.093 115 L HA -0.128 4.212 4.340 0.000 0.000 0.208 115 L C 2.787 179.737 176.870 0.132 0.000 1.085 115 L CA 0.824 55.764 54.840 0.166 0.000 0.755 115 L CB -0.401 41.766 42.059 0.181 0.000 0.904 115 L HN 0.228 nan 8.230 nan 0.000 0.435 116 R N 0.023 120.563 120.500 0.066 0.000 2.092 116 R HA -0.163 4.177 4.340 0.000 0.000 0.231 116 R C 2.034 178.345 176.300 0.019 0.000 1.119 116 R CA 1.141 57.269 56.100 0.046 0.000 0.970 116 R CB -0.488 29.827 30.300 0.024 0.000 0.864 116 R HN 0.485 nan 8.270 nan 0.000 0.440 117 E N 0.370 120.565 120.200 -0.008 0.000 2.047 117 E HA -0.196 4.154 4.350 0.000 0.000 0.191 117 E C 1.970 178.505 176.600 -0.109 0.000 0.987 117 E CA 0.992 57.364 56.400 -0.046 0.000 0.799 117 E CB 0.109 29.781 29.700 -0.047 0.000 0.752 117 E HN -0.035 nan 8.360 nan 0.000 0.449 118 R N -0.632 119.757 120.500 -0.185 0.000 2.127 118 R HA 0.021 4.361 4.340 0.000 0.000 0.217 118 R C -0.189 175.697 176.300 -0.690 0.000 1.074 118 R CA 0.895 56.705 56.100 -0.484 0.000 0.991 118 R CB 0.171 30.080 30.300 -0.651 0.000 0.895 118 R HN 0.037 nan 8.270 nan 0.000 0.450 119 F N -0.025 119.929 119.950 0.006 0.000 2.710 119 F HA 0.406 4.933 4.527 0.000 0.000 0.345 119 F C -1.905 173.901 175.800 0.010 0.000 1.362 119 F CA -2.611 55.396 58.000 0.012 0.000 1.175 119 F CB 1.938 40.952 39.000 0.023 0.000 1.561 119 F HN -0.059 nan 8.300 nan 0.000 0.593 120 P HA -0.152 nan 4.420 nan 0.000 0.221 120 P C 1.235 178.580 177.300 0.075 0.000 1.145 120 P CA 1.393 64.535 63.100 0.070 0.000 0.795 120 P CB 0.432 32.152 31.700 0.034 0.000 0.775 121 E N -1.189 119.067 120.200 0.094 0.000 2.447 121 E HA 0.054 4.404 4.350 0.000 0.000 0.195 121 E C 0.620 177.257 176.600 0.061 0.000 1.028 121 E CA -0.137 56.304 56.400 0.068 0.000 0.876 121 E CB -0.263 29.475 29.700 0.064 0.000 0.885 121 E HN 0.212 nan 8.360 nan 0.000 0.500 122 L N 1.461 122.737 121.223 0.088 0.000 2.360 122 L HA 0.302 4.642 4.340 0.000 0.000 0.276 122 L C 0.452 177.339 176.870 0.027 0.000 1.121 122 L CA -0.081 54.790 54.840 0.052 0.000 0.845 122 L CB 0.999 43.095 42.059 0.061 0.000 1.143 122 L HN -0.067 nan 8.230 nan 0.000 0.452 123 G N 6.391 115.186 108.800 -0.008 0.000 2.378 123 G HA2 0.434 4.394 3.960 0.000 0.000 0.255 123 G HA3 0.434 4.394 3.960 0.000 0.000 0.255 123 G C -0.459 174.408 174.900 -0.054 0.000 1.270 123 G CA -0.508 44.571 45.100 -0.034 0.000 0.876 123 G HN 0.523 nan 8.290 nan 0.000 0.521 124 I N 2.762 123.296 120.570 -0.061 0.000 2.378 124 I HA 0.378 4.548 4.170 0.000 0.000 0.291 124 I C -0.074 175.966 176.117 -0.128 0.000 0.992 124 I CA -1.126 60.120 61.300 -0.090 0.000 1.154 124 I CB 1.478 39.437 38.000 -0.067 0.000 1.315 124 I HN 0.297 nan 8.210 nan 0.000 0.448 125 I N 5.754 126.219 120.570 -0.175 0.000 2.382 125 I HA 0.257 4.427 4.170 0.000 0.000 0.285 125 I C 0.537 176.503 176.117 -0.252 0.000 1.007 125 I CA -0.375 60.807 61.300 -0.197 0.000 1.142 125 I CB 1.853 39.721 38.000 -0.220 0.000 1.289 125 I HN 0.600 nan 8.210 nan 0.000 0.453 126 T N 0.367 114.779 114.554 -0.235 0.000 2.918 126 T HA 0.363 4.713 4.350 0.000 0.000 0.283 126 T C -0.486 174.102 174.700 -0.187 0.000 1.001 126 T CA -0.786 61.116 62.100 -0.330 0.000 1.041 126 T CB 1.942 70.433 68.868 -0.628 0.000 1.028 126 T HN 0.417 nan 8.240 nan 0.000 0.511 127 D N 0.760 121.052 120.400 -0.179 0.000 2.329 127 D HA 0.378 5.018 4.640 0.000 0.000 0.232 127 D C -0.854 175.569 176.300 0.205 0.000 1.088 127 D CA -0.518 53.480 54.000 -0.005 0.000 0.835 127 D CB 0.855 41.621 40.800 -0.057 0.000 1.078 127 D HN 0.391 nan 8.370 nan 0.000 0.495 128 V N 3.397 123.411 119.914 0.167 0.000 2.334 128 V HA 0.769 4.889 4.120 0.000 0.000 0.267 128 V C 0.140 176.286 176.094 0.086 0.000 1.040 128 V CA -0.174 62.210 62.300 0.140 0.000 0.866 128 V CB 0.088 31.950 31.823 0.066 0.000 1.019 128 V HN 0.780 nan 8.190 nan 0.000 0.468 129 A N 4.471 127.377 122.820 0.142 0.000 2.590 129 A HA 0.668 4.988 4.320 0.000 0.000 0.296 129 A C -0.237 177.495 177.584 0.247 0.000 1.050 129 A CA -0.527 51.585 52.037 0.125 0.000 0.697 129 A CB 1.105 20.164 19.000 0.099 0.000 1.277 129 A HN 0.566 nan 8.150 nan 0.000 0.411 130 L N 0.419 121.747 121.223 0.175 0.000 2.513 130 L HA 0.090 4.430 4.340 0.000 0.000 0.222 130 L C 1.940 178.936 176.870 0.210 0.000 1.096 130 L CA 1.222 56.210 54.840 0.246 0.000 0.857 130 L CB -0.384 41.742 42.059 0.112 0.000 1.026 130 L HN 1.016 nan 8.230 nan 0.000 0.469 131 D N 0.863 121.326 120.400 0.106 0.000 2.149 131 D HA -0.176 4.464 4.640 0.000 0.000 0.198 131 D C -0.977 175.281 176.300 -0.070 0.000 0.990 131 D CA 0.862 54.889 54.000 0.045 0.000 0.839 131 D CB -1.340 39.499 40.800 0.066 0.000 0.948 131 D HN 0.218 nan 8.370 nan 0.000 0.460 132 P HA 0.017 nan 4.420 nan 0.000 0.242 132 P C 0.059 176.867 177.300 -0.819 0.000 1.197 132 P CA 0.708 63.465 63.100 -0.572 0.000 0.765 132 P CB -0.120 31.103 31.700 -0.795 0.000 0.936 133 F N -1.637 118.293 119.950 -0.034 0.000 2.746 133 F HA 0.163 4.690 4.527 0.000 0.000 0.320 133 F C 1.105 176.833 175.800 -0.121 0.000 1.097 133 F CA -0.247 57.711 58.000 -0.070 0.000 1.195 133 F CB -0.638 38.319 39.000 -0.070 0.000 1.056 133 F HN -0.253 nan 8.300 nan 0.000 0.562 134 T N -2.298 112.229 114.554 -0.045 0.000 2.875 134 T HA 0.266 4.616 4.350 0.000 0.000 0.284 134 T C 1.336 175.854 174.700 -0.303 0.000 0.995 134 T CA 0.063 62.001 62.100 -0.270 0.000 1.060 134 T CB 1.696 70.263 68.868 -0.503 0.000 0.967 134 T HN 0.211 nan 8.240 nan 0.000 0.476 135 T N -0.444 113.909 114.554 -0.335 0.000 2.867 135 T HA -0.190 4.160 4.350 0.000 0.000 0.268 135 T C 1.547 176.174 174.700 -0.121 0.000 1.057 135 T CA 1.545 63.541 62.100 -0.174 0.000 1.136 135 T CB -0.837 67.970 68.868 -0.101 0.000 0.874 135 T HN 0.956 nan 8.240 nan 0.000 0.466 136 H N 0.331 119.409 119.070 0.013 0.000 2.551 136 H HA 0.510 5.066 4.556 0.000 0.000 0.266 136 H C 1.885 177.224 175.328 0.020 0.000 0.977 136 H CA -0.234 55.824 56.048 0.016 0.000 1.163 136 H CB -0.750 29.024 29.762 0.020 0.000 1.381 136 H HN 0.481 nan 8.280 nan 0.000 0.581 137 G N -0.180 108.658 108.800 0.063 0.000 2.184 137 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 137 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 137 G C 0.303 175.308 174.900 0.175 0.000 0.975 137 G CA 0.315 45.468 45.100 0.088 0.000 0.642 137 G HN 0.528 nan 8.290 nan 0.000 0.536 138 Q N -0.699 119.311 119.800 0.350 0.000 2.368 138 Q HA 0.350 4.690 4.340 0.000 0.000 0.237 138 Q C 0.721 176.810 176.000 0.150 0.000 0.987 138 Q CA 0.158 56.109 55.803 0.248 0.000 0.896 138 Q CB 1.131 29.961 28.738 0.153 0.000 1.241 138 Q HN 0.326 nan 8.270 nan 0.000 0.485 139 C N 2.128 121.447 119.300 0.032 0.000 2.694 139 C HA 0.458 4.918 4.460 0.000 0.000 0.455 139 C C 0.878 175.739 174.990 -0.215 0.000 1.293 139 C CA -0.037 58.915 59.018 -0.110 0.000 1.614 139 C CB -1.939 25.684 27.740 -0.194 0.000 2.015 139 C HN 0.806 nan 8.230 nan 0.000 0.608 140 G N 0.107 108.858 108.800 -0.081 0.000 2.341 140 G HA2 0.302 4.262 3.960 0.000 0.000 0.293 140 G HA3 0.302 4.262 3.960 0.000 0.000 0.293 140 G C -1.395 173.521 174.900 0.028 0.000 1.298 140 G CA -0.712 44.337 45.100 -0.085 0.000 0.868 140 G HN -0.045 nan 8.290 nan 0.000 0.540 141 I N 1.240 121.806 120.570 -0.007 0.000 2.365 141 I HA 0.388 4.558 4.170 0.000 0.000 0.291 141 I C 0.657 176.755 176.117 -0.032 0.000 1.004 141 I CA -0.498 60.825 61.300 0.038 0.000 1.311 141 I CB 0.824 38.837 38.000 0.021 0.000 1.401 141 I HN 0.342 nan 8.210 nan 0.000 0.491 142 L N 5.427 126.635 121.223 -0.024 0.000 2.375 142 L HA 0.218 4.558 4.340 0.000 0.000 0.271 142 L C 0.508 177.364 176.870 -0.022 0.000 1.107 142 L CA -0.765 54.021 54.840 -0.090 0.000 0.806 142 L CB 0.766 42.715 42.059 -0.184 0.000 1.146 142 L HN 0.599 nan 8.230 nan 0.000 0.447 143 D N -0.011 120.391 120.400 0.003 0.000 2.447 143 D HA 0.016 4.656 4.640 0.000 0.000 0.265 143 D C 0.218 176.538 176.300 0.033 0.000 1.250 143 D CA -0.483 53.540 54.000 0.039 0.000 1.046 143 D CB 0.542 41.394 40.800 0.087 0.000 1.095 143 D HN 0.351 nan 8.370 nan 0.000 0.555 144 D N -1.344 119.078 120.400 0.036 0.000 2.371 144 D HA -0.015 4.625 4.640 0.000 0.000 0.221 144 D C 0.193 176.510 176.300 0.029 0.000 0.986 144 D CA 0.527 54.543 54.000 0.028 0.000 0.899 144 D CB -0.029 40.785 40.800 0.024 0.000 0.902 144 D HN 0.328 nan 8.370 nan 0.000 0.530 145 D N -0.879 119.548 120.400 0.044 0.000 2.369 145 D HA 0.162 4.802 4.640 0.000 0.000 0.211 145 D C 1.480 177.813 176.300 0.056 0.000 1.077 145 D CA 0.264 54.291 54.000 0.046 0.000 0.842 145 D CB 0.748 41.576 40.800 0.046 0.000 0.947 145 D HN 0.190 nan 8.370 nan 0.000 0.509 146 G N 1.205 110.031 108.800 0.043 0.000 2.143 146 G HA2 -0.312 3.648 3.960 0.000 0.000 0.249 146 G HA3 -0.312 3.648 3.960 0.000 0.000 0.249 146 G C -0.043 174.894 174.900 0.061 0.000 0.981 146 G CA 0.080 45.188 45.100 0.013 0.000 0.665 146 G HN 0.415 nan 8.290 nan 0.000 0.528 147 Y N 0.863 121.144 120.300 -0.031 0.000 2.323 147 Y HA 0.557 5.107 4.550 0.000 0.000 0.331 147 Y C 0.572 176.452 175.900 -0.032 0.000 1.092 147 Y CA -1.000 57.092 58.100 -0.012 0.000 1.150 147 Y CB 1.557 40.019 38.460 0.004 0.000 1.200 147 Y HN 0.180 nan 8.280 nan 0.000 0.472 148 V N 8.242 127.754 119.914 -0.670 0.000 2.425 148 V HA -0.016 4.104 4.120 0.000 0.000 0.276 148 V C 0.282 175.973 176.094 -0.671 0.000 1.017 148 V CA -0.100 61.850 62.300 -0.585 0.000 1.062 148 V CB -0.465 31.014 31.823 -0.575 0.000 0.997 148 V HN 0.629 nan 8.190 nan 0.000 0.476 149 L N 4.723 125.765 121.223 -0.302 0.000 2.462 149 L HA 0.102 4.442 4.340 0.000 0.000 0.272 149 L C 1.546 178.325 176.870 -0.153 0.000 1.166 149 L CA 0.181 54.933 54.840 -0.146 0.000 0.880 149 L CB 0.110 42.140 42.059 -0.048 0.000 1.142 149 L HN 0.648 nan 8.230 nan 0.000 0.473 150 N N 1.502 120.147 118.700 -0.093 0.000 2.062 150 N HA -0.172 4.568 4.740 0.000 0.000 0.191 150 N C 1.166 176.643 175.510 -0.055 0.000 1.042 150 N CA 1.568 54.571 53.050 -0.079 0.000 0.845 150 N CB 0.253 38.731 38.487 -0.016 0.000 1.024 150 N HN 0.624 nan 8.380 nan 0.000 0.424 151 D N -0.653 119.732 120.400 -0.026 0.000 2.149 151 D HA -0.045 4.595 4.640 0.000 0.000 0.201 151 D C 1.970 178.253 176.300 -0.027 0.000 0.972 151 D CA 0.523 54.511 54.000 -0.021 0.000 0.835 151 D CB -0.291 40.505 40.800 -0.007 0.000 0.966 151 D HN 0.090 nan 8.370 nan 0.000 0.476 152 V N 0.622 120.520 119.914 -0.025 0.000 2.515 152 V HA -0.168 3.952 4.120 0.000 0.000 0.250 152 V C 2.357 178.433 176.094 -0.030 0.000 1.058 152 V CA 1.423 63.709 62.300 -0.023 0.000 1.064 152 V CB -0.359 31.456 31.823 -0.013 0.000 0.675 152 V HN 0.132 nan 8.190 nan 0.000 0.461 153 S N -0.156 115.515 115.700 -0.048 0.000 2.383 153 S HA -0.053 4.417 4.470 0.000 0.000 0.227 153 S C 1.875 176.447 174.600 -0.048 0.000 1.026 153 S CA 1.312 59.480 58.200 -0.054 0.000 0.981 153 S CB -0.267 62.874 63.200 -0.099 0.000 0.818 153 S HN 0.506 nan 8.310 nan 0.000 0.472 154 I N 1.805 122.345 120.570 -0.051 0.000 2.286 154 I HA -0.195 3.975 4.170 0.000 0.000 0.248 154 I C 1.850 177.938 176.117 -0.049 0.000 1.115 154 I CA 1.028 62.300 61.300 -0.047 0.000 1.392 154 I CB -0.354 37.622 38.000 -0.040 0.000 1.065 154 I HN 0.184 nan 8.210 nan 0.000 0.418 155 D N 0.421 120.792 120.400 -0.048 0.000 2.144 155 D HA -0.132 4.508 4.640 0.000 0.000 0.199 155 D C 2.348 178.601 176.300 -0.079 0.000 0.984 155 D CA 1.189 55.152 54.000 -0.063 0.000 0.834 155 D CB -0.254 40.511 40.800 -0.058 0.000 0.955 155 D HN 0.189 nan 8.370 nan 0.000 0.465 156 V N 1.188 121.076 119.914 -0.044 0.000 2.358 156 V HA -0.183 3.937 4.120 0.000 0.000 0.246 156 V C 2.695 178.775 176.094 -0.023 0.000 1.047 156 V CA 0.953 63.250 62.300 -0.006 0.000 1.035 156 V CB -0.522 31.339 31.823 0.063 0.000 0.658 156 V HN 0.163 nan 8.190 nan 0.000 0.452 157 L N -0.283 120.918 121.223 -0.038 0.000 2.079 157 L HA -0.175 4.165 4.340 0.000 0.000 0.210 157 L C 2.512 179.329 176.870 -0.088 0.000 1.081 157 L CA 1.154 55.961 54.840 -0.054 0.000 0.752 157 L CB -0.711 41.322 42.059 -0.044 0.000 0.896 157 L HN 0.198 nan 8.230 nan 0.000 0.433 158 V N -0.258 119.604 119.914 -0.087 0.000 2.287 158 V HA -0.308 3.812 4.120 0.000 0.000 0.248 158 V C 2.651 178.663 176.094 -0.137 0.000 1.053 158 V CA 1.802 64.043 62.300 -0.098 0.000 1.027 158 V CB -0.580 31.193 31.823 -0.083 0.000 0.646 158 V HN 0.404 nan 8.190 nan 0.000 0.447 159 R N -0.541 119.853 120.500 -0.176 0.000 2.091 159 R HA -0.240 4.100 4.340 0.000 0.000 0.238 159 R C 2.461 178.653 176.300 -0.180 0.000 1.136 159 R CA 2.027 57.977 56.100 -0.250 0.000 0.959 159 R CB -0.350 29.623 30.300 -0.545 0.000 0.856 159 R HN 0.641 nan 8.270 nan 0.000 0.437 160 Q N 0.246 119.954 119.800 -0.154 0.000 2.020 160 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 160 Q C 2.041 177.713 176.000 -0.548 0.000 0.982 160 Q CA 1.786 57.409 55.803 -0.301 0.000 0.838 160 Q CB -0.141 28.429 28.738 -0.280 0.000 0.899 160 Q HN 0.361 nan 8.270 nan 0.000 0.423 161 A N 0.980 123.583 122.820 -0.363 0.000 1.908 161 A HA -0.192 4.128 4.320 0.000 0.000 0.218 161 A C 2.100 179.548 177.584 -0.227 0.000 1.181 161 A CA 1.494 53.363 52.037 -0.282 0.000 0.627 161 A CB -0.852 18.068 19.000 -0.133 0.000 0.818 161 A HN 0.491 nan 8.150 nan 0.000 0.445 162 L N 0.297 121.409 121.223 -0.185 0.000 2.083 162 L HA -0.201 4.139 4.340 0.000 0.000 0.209 162 L C 3.043 179.831 176.870 -0.136 0.000 1.083 162 L CA 1.652 56.406 54.840 -0.144 0.000 0.752 162 L CB -0.474 41.538 42.059 -0.078 0.000 0.899 162 L HN 0.656 nan 8.230 nan 0.000 0.433 163 S N -1.518 114.105 115.700 -0.127 0.000 2.387 163 S HA -0.184 4.286 4.470 0.000 0.000 0.226 163 S C 1.755 176.376 174.600 0.034 0.000 1.026 163 S CA 0.812 58.987 58.200 -0.041 0.000 0.972 163 S CB -0.649 62.540 63.200 -0.019 0.000 0.814 163 S HN 0.527 nan 8.310 nan 0.000 0.477 164 H N 1.561 120.582 119.070 -0.082 0.000 2.321 164 H HA 0.105 4.661 4.556 0.000 0.000 0.300 164 H C 2.702 177.947 175.328 -0.138 0.000 1.087 164 H CA 0.873 56.866 56.048 -0.091 0.000 1.319 164 H CB -0.307 29.405 29.762 -0.084 0.000 1.379 164 H HN 0.598 nan 8.280 nan 0.000 0.501 165 A N 1.248 124.000 122.820 -0.113 0.000 1.940 165 A HA -0.228 4.092 4.320 0.000 0.000 0.219 165 A C 2.084 179.510 177.584 -0.264 0.000 1.176 165 A CA 1.870 53.702 52.037 -0.342 0.000 0.631 165 A CB -0.352 18.142 19.000 -0.844 0.000 0.814 165 A HN 0.463 nan 8.150 nan 0.000 0.446 166 E N -0.531 119.577 120.200 -0.153 0.000 2.152 166 E HA 0.000 4.350 4.350 0.000 0.000 0.192 166 E C 2.078 178.693 176.600 0.024 0.000 0.983 166 E CA 0.746 57.154 56.400 0.013 0.000 0.818 166 E CB -0.214 29.513 29.700 0.045 0.000 0.758 166 E HN 0.614 nan 8.360 nan 0.000 0.467 167 A N -0.012 122.817 122.820 0.014 0.000 2.216 167 A HA 0.104 4.424 4.320 0.000 0.000 0.214 167 A C 1.751 179.339 177.584 0.008 0.000 1.160 167 A CA 1.139 53.187 52.037 0.018 0.000 0.725 167 A CB -0.351 18.664 19.000 0.025 0.000 0.784 167 A HN 0.374 nan 8.150 nan 0.000 0.472 168 G N -2.610 106.190 108.800 0.000 0.000 2.163 168 G HA2 0.163 4.123 3.960 0.000 0.000 0.213 168 G HA3 0.163 4.123 3.960 0.000 0.000 0.213 168 G C 0.353 175.245 174.900 -0.013 0.000 0.991 168 G CA 0.087 45.189 45.100 0.003 0.000 0.653 168 G HN 1.550 nan 8.290 nan 0.000 0.518 169 A N -0.042 122.759 122.820 -0.032 0.000 2.520 169 A HA 0.577 4.897 4.320 0.000 0.000 0.245 169 A C 1.260 178.818 177.584 -0.042 0.000 1.072 169 A CA 1.244 53.252 52.037 -0.048 0.000 0.761 169 A CB 0.290 19.250 19.000 -0.067 0.000 1.004 169 A HN 0.494 nan 8.150 nan 0.000 0.499 170 Q N 0.967 120.742 119.800 -0.041 0.000 2.311 170 Q HA 0.149 4.489 4.340 0.000 0.000 0.203 170 Q C -0.209 175.759 176.000 -0.052 0.000 0.954 170 Q CA 0.917 56.699 55.803 -0.035 0.000 0.885 170 Q CB 0.169 28.888 28.738 -0.030 0.000 0.963 170 Q HN 0.521 nan 8.270 nan 0.000 0.471 171 V N 0.628 120.498 119.914 -0.072 0.000 2.686 171 V HA 0.485 4.605 4.120 0.000 0.000 0.306 171 V C -0.837 175.213 176.094 -0.073 0.000 1.065 171 V CA -1.184 61.064 62.300 -0.088 0.000 0.894 171 V CB 2.001 33.742 31.823 -0.136 0.000 1.004 171 V HN -0.001 nan 8.190 nan 0.000 0.424 172 V N 1.212 121.101 119.914 -0.042 0.000 2.555 172 V HA 1.015 5.135 4.120 0.000 0.000 0.302 172 V C 0.045 176.146 176.094 0.012 0.000 1.038 172 V CA -0.658 61.651 62.300 0.015 0.000 0.887 172 V CB 1.693 33.550 31.823 0.057 0.000 0.991 172 V HN 1.249 nan 8.190 nan 0.000 0.434 173 A N 5.289 128.144 122.820 0.059 0.000 2.586 173 A HA 0.822 5.142 4.320 0.000 0.000 0.320 173 A C -2.830 174.883 177.584 0.214 0.000 1.281 173 A CA -1.710 50.416 52.037 0.147 0.000 0.775 173 A CB 0.808 19.921 19.000 0.188 0.000 1.122 173 A HN 0.743 nan 8.150 nan 0.000 0.470 174 P HA 0.071 nan 4.420 nan 0.000 0.269 174 P C 0.902 178.228 177.300 0.044 0.000 1.263 174 P CA 0.325 63.473 63.100 0.081 0.000 0.813 174 P CB 0.909 32.642 31.700 0.055 0.000 0.868 175 S N 1.247 116.797 115.700 -0.249 0.000 2.575 175 S HA -0.059 4.411 4.470 0.000 0.000 0.215 175 S C 1.120 175.546 174.600 -0.289 0.000 0.966 175 S CA 0.296 58.072 58.200 -0.707 0.000 0.911 175 S CB -0.733 61.785 63.200 -1.137 0.000 0.780 175 S HN 0.366 nan 8.310 nan 0.000 0.514 176 D N 1.186 121.509 120.400 -0.129 0.000 2.310 176 D HA -0.082 4.558 4.640 0.000 0.000 0.212 176 D C 0.951 177.242 176.300 -0.014 0.000 0.965 176 D CA 0.430 54.387 54.000 -0.072 0.000 0.879 176 D CB -0.569 40.184 40.800 -0.078 0.000 0.921 176 D HN 0.158 nan 8.370 nan 0.000 0.510 177 M N -0.842 118.771 119.600 0.021 0.000 2.503 177 M HA -0.166 4.314 4.480 0.000 0.000 0.199 177 M C -0.735 175.589 176.300 0.040 0.000 0.466 177 M CA 0.768 56.113 55.300 0.075 0.000 0.510 177 M CB -1.731 30.970 32.600 0.169 0.000 1.858 177 M HN 0.317 nan 8.290 nan 0.000 0.799 178 M N 0.437 120.019 119.600 -0.030 0.000 2.211 178 M HA 0.240 4.720 4.480 0.000 0.000 0.356 178 M C 0.639 176.934 176.300 -0.009 0.000 1.216 178 M CA -0.080 55.191 55.300 -0.048 0.000 1.134 178 M CB 0.413 32.967 32.600 -0.076 0.000 1.564 178 M HN 0.040 nan 8.290 nan 0.000 0.463 179 D N 1.597 121.999 120.400 0.004 0.000 2.399 179 D HA 0.305 4.945 4.640 0.000 0.000 0.241 179 D C 1.298 177.599 176.300 0.002 0.000 1.133 179 D CA 1.001 55.009 54.000 0.013 0.000 0.890 179 D CB 0.706 41.521 40.800 0.025 0.000 1.201 179 D HN 0.917 nan 8.370 nan 0.000 0.432 180 G N 2.158 110.960 108.800 0.003 0.000 2.189 180 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 180 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 180 G C 1.345 176.240 174.900 -0.008 0.000 0.975 180 G CA 0.823 45.922 45.100 -0.001 0.000 0.644 180 G HN 0.573 nan 8.290 nan 0.000 0.537 181 R N 0.674 121.169 120.500 -0.010 0.000 2.148 181 R HA 0.084 4.424 4.340 0.000 0.000 0.223 181 R C 2.169 178.462 176.300 -0.011 0.000 1.088 181 R CA 1.685 57.776 56.100 -0.015 0.000 0.985 181 R CB -0.534 29.753 30.300 -0.020 0.000 0.880 181 R HN 0.423 nan 8.270 nan 0.000 0.451 182 I N 1.649 122.216 120.570 -0.006 0.000 2.202 182 I HA -0.087 4.083 4.170 0.000 0.000 0.242 182 I C 2.539 178.650 176.117 -0.009 0.000 1.091 182 I CA 1.624 62.920 61.300 -0.006 0.000 1.368 182 I CB -1.741 36.255 38.000 -0.005 0.000 1.058 182 I HN 0.347 nan 8.210 nan 0.000 0.410 183 G N 0.462 109.257 108.800 -0.009 0.000 2.402 183 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 183 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 183 G C 1.857 176.750 174.900 -0.011 0.000 1.162 183 G CA 0.899 45.993 45.100 -0.009 0.000 0.777 183 G HN 0.481 nan 8.290 nan 0.000 0.539 184 A N 0.630 123.442 122.820 -0.014 0.000 1.933 184 A HA 0.065 4.385 4.320 0.000 0.000 0.218 184 A C 2.379 179.950 177.584 -0.022 0.000 1.175 184 A CA 1.232 53.257 52.037 -0.019 0.000 0.628 184 A CB -0.309 18.677 19.000 -0.023 0.000 0.814 184 A HN 0.382 nan 8.150 nan 0.000 0.444 185 I N -1.378 119.179 120.570 -0.022 0.000 2.353 185 I HA -0.161 4.009 4.170 0.000 0.000 0.248 185 I C 2.619 178.727 176.117 -0.015 0.000 1.119 185 I CA 1.314 62.599 61.300 -0.025 0.000 1.417 185 I CB -0.165 37.820 38.000 -0.025 0.000 1.078 185 I HN 0.266 nan 8.210 nan 0.000 0.421 186 R N 1.567 122.061 120.500 -0.010 0.000 2.081 186 R HA -0.184 4.156 4.340 0.000 0.000 0.235 186 R C 1.951 178.251 176.300 -0.000 0.000 1.131 186 R CA 1.751 57.849 56.100 -0.003 0.000 0.960 186 R CB -0.398 29.900 30.300 -0.004 0.000 0.856 186 R HN 0.345 nan 8.270 nan 0.000 0.436 187 E N -0.515 119.682 120.200 -0.005 0.000 2.051 187 E HA -0.151 4.199 4.350 0.000 0.000 0.192 187 E C 1.924 178.522 176.600 -0.003 0.000 0.991 187 E CA 1.425 57.822 56.400 -0.005 0.000 0.799 187 E CB -0.224 29.470 29.700 -0.010 0.000 0.748 187 E HN 0.485 nan 8.360 nan 0.000 0.449 188 A N 0.913 123.729 122.820 -0.007 0.000 1.898 188 A HA -0.143 4.177 4.320 0.000 0.000 0.216 188 A C 2.174 179.774 177.584 0.027 0.000 1.181 188 A CA 0.990 53.025 52.037 -0.003 0.000 0.620 188 A CB -0.581 18.407 19.000 -0.019 0.000 0.819 188 A HN 0.130 nan 8.150 nan 0.000 0.442 189 L N -0.659 120.586 121.223 0.036 0.000 2.046 189 L HA -0.170 4.170 4.340 0.000 0.000 0.208 189 L C 2.710 179.626 176.870 0.078 0.000 1.077 189 L CA 1.270 56.165 54.840 0.091 0.000 0.747 189 L CB -0.524 41.571 42.059 0.060 0.000 0.896 189 L HN 0.359 nan 8.230 nan 0.000 0.432 190 E N -0.098 120.122 120.200 0.034 0.000 2.051 190 E HA -0.166 4.184 4.350 0.000 0.000 0.192 190 E C 2.369 178.967 176.600 -0.004 0.000 0.991 190 E CA 1.423 57.831 56.400 0.013 0.000 0.799 190 E CB -0.177 29.526 29.700 0.005 0.000 0.748 190 E HN 0.358 nan 8.360 nan 0.000 0.449 191 S N 0.675 116.372 115.700 -0.004 0.000 2.399 191 S HA -0.094 4.376 4.470 0.000 0.000 0.231 191 S C 1.857 176.437 174.600 -0.032 0.000 1.022 191 S CA 0.976 59.165 58.200 -0.017 0.000 0.983 191 S CB -0.031 63.159 63.200 -0.016 0.000 0.803 191 S HN 0.357 nan 8.310 nan 0.000 0.480 192 A N 0.166 122.972 122.820 -0.024 0.000 2.238 192 A HA 0.498 4.818 4.320 0.000 0.000 0.208 192 A C 1.627 179.077 177.584 -0.222 0.000 1.177 192 A CA 0.756 52.748 52.037 -0.076 0.000 0.804 192 A CB -0.803 18.210 19.000 0.023 0.000 0.823 192 A HN 0.815 nan 8.150 nan 0.000 0.482 193 G N -1.107 107.599 108.800 -0.156 0.000 2.159 193 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 193 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 193 G C 0.199 174.967 174.900 -0.220 0.000 0.977 193 G CA 0.345 45.333 45.100 -0.186 0.000 0.652 193 G HN 0.673 nan 8.290 nan 0.000 0.531 194 H N 1.407 120.470 119.070 -0.013 0.000 2.966 194 H HA 0.287 4.843 4.556 0.000 0.000 0.217 194 H C 1.772 177.093 175.328 -0.010 0.000 1.906 194 H CA 0.821 56.863 56.048 -0.010 0.000 1.351 194 H CB -0.121 29.635 29.762 -0.011 0.000 1.722 194 H HN 0.276 nan 8.280 nan 0.000 0.562 195 T N 0.164 114.755 114.554 0.062 0.000 2.833 195 T HA -0.103 4.247 4.350 0.000 0.000 0.269 195 T C 1.610 176.331 174.700 0.035 0.000 1.054 195 T CA 0.972 63.093 62.100 0.033 0.000 1.135 195 T CB 0.225 69.097 68.868 0.008 0.000 0.869 195 T HN 0.527 nan 8.240 nan 0.000 0.466 196 N N 0.932 119.657 118.700 0.043 0.000 2.203 196 N HA 0.144 4.884 4.740 0.000 0.000 0.207 196 N C -0.401 175.124 175.510 0.024 0.000 1.130 196 N CA 0.030 53.097 53.050 0.029 0.000 0.861 196 N CB 0.789 39.290 38.487 0.023 0.000 1.005 196 N HN 0.204 nan 8.380 nan 0.000 0.507 197 V N 2.314 122.249 119.914 0.036 0.000 2.470 197 V HA 0.092 4.212 4.120 0.000 0.000 0.276 197 V C 0.813 176.901 176.094 -0.010 0.000 1.040 197 V CA -0.214 62.089 62.300 0.005 0.000 1.008 197 V CB 0.253 32.070 31.823 -0.010 0.000 0.990 197 V HN 0.051 nan 8.190 nan 0.000 0.477 198 R N 3.305 123.787 120.500 -0.030 0.000 2.594 198 R HA 0.469 4.809 4.340 0.000 0.000 0.272 198 R C -0.701 175.567 176.300 -0.054 0.000 1.074 198 R CA -0.169 55.904 56.100 -0.045 0.000 1.105 198 R CB 0.961 31.218 30.300 -0.070 0.000 1.008 198 R HN 0.533 nan 8.270 nan 0.000 0.472 199 V N 4.153 124.036 119.914 -0.052 0.000 2.378 199 V HA 0.265 4.385 4.120 0.000 0.000 0.288 199 V C -0.300 175.748 176.094 -0.076 0.000 1.016 199 V CA -0.525 61.748 62.300 -0.046 0.000 0.840 199 V CB 1.459 33.267 31.823 -0.024 0.000 0.994 199 V HN 0.715 nan 8.190 nan 0.000 0.431 200 M N 5.405 124.944 119.600 -0.101 0.000 2.152 200 M HA 0.631 5.111 4.480 0.000 0.000 0.354 200 M C 0.227 176.491 176.300 -0.060 0.000 1.173 200 M CA -0.420 54.782 55.300 -0.164 0.000 1.110 200 M CB 0.578 32.998 32.600 -0.300 0.000 1.366 200 M HN 0.730 nan 8.290 nan 0.000 0.415 201 A N 4.427 127.229 122.820 -0.031 0.000 2.409 201 A HA 0.287 4.607 4.320 0.000 0.000 0.262 201 A C -1.220 176.402 177.584 0.062 0.000 1.113 201 A CA -0.205 51.861 52.037 0.049 0.000 0.790 201 A CB -0.028 18.983 19.000 0.018 0.000 1.046 201 A HN 0.788 nan 8.150 nan 0.000 0.496 202 Y N 3.057 123.359 120.300 0.003 0.000 2.616 202 Y HA 0.127 4.677 4.550 0.000 0.000 0.350 202 Y C 1.558 177.457 175.900 -0.002 0.000 1.119 202 Y CA 0.412 58.524 58.100 0.020 0.000 1.467 202 Y CB 0.413 38.889 38.460 0.026 0.000 1.287 202 Y HN 0.753 nan 8.280 nan 0.000 0.504 203 S N 1.858 117.611 115.700 0.089 0.000 2.371 203 S HA 0.095 4.565 4.470 0.000 0.000 0.221 203 S C 1.019 175.622 174.600 0.004 0.000 1.036 203 S CA 0.691 58.910 58.200 0.032 0.000 0.965 203 S CB 0.121 63.318 63.200 -0.005 0.000 0.845 203 S HN 0.552 nan 8.310 nan 0.000 0.475 204 A N 1.759 124.580 122.820 0.002 0.000 2.644 204 A HA 0.549 4.869 4.320 0.000 0.000 0.343 204 A C -0.296 177.227 177.584 -0.102 0.000 1.324 204 A CA -0.500 51.473 52.037 -0.107 0.000 0.846 204 A CB 0.199 19.196 19.000 -0.005 0.000 1.128 204 A HN 0.235 nan 8.150 nan 0.000 0.484 205 K N 2.614 122.928 120.400 -0.143 0.000 2.339 205 K HA 0.537 4.857 4.320 0.000 0.000 0.264 205 K C -1.606 174.895 176.600 -0.166 0.000 0.986 205 K CA -0.374 55.901 56.287 -0.020 0.000 0.866 205 K CB 0.649 33.198 32.500 0.083 0.000 1.103 205 K HN 0.552 nan 8.250 nan 0.000 0.441 206 Y N 1.429 121.678 120.300 -0.085 0.000 2.320 206 Y HA 0.343 4.893 4.550 -0.000 0.000 0.324 206 Y C 0.524 176.417 175.900 -0.011 0.000 1.190 206 Y CA -0.681 57.342 58.100 -0.127 0.000 1.215 206 Y CB 1.714 39.906 38.460 -0.447 0.000 1.221 206 Y HN 0.652 nan 8.280 nan 0.000 0.486 207 A N 2.552 125.453 122.820 0.135 0.000 2.475 207 A HA 0.400 4.720 4.320 0.000 0.000 0.293 207 A C 0.098 177.707 177.584 0.041 0.000 1.252 207 A CA 0.114 52.200 52.037 0.083 0.000 0.920 207 A CB -0.551 18.461 19.000 0.020 0.000 1.125 207 A HN 0.506 nan 8.150 nan 0.000 0.528 208 S N 1.634 117.255 115.700 -0.132 0.000 2.542 208 S HA 0.602 5.072 4.470 0.000 0.000 0.293 208 S C 0.895 175.301 174.600 -0.323 0.000 1.089 208 S CA 0.059 58.104 58.200 -0.259 0.000 0.961 208 S CB 1.623 64.562 63.200 -0.435 0.000 1.062 208 S HN 1.287 nan 8.310 nan 0.000 0.483 209 A N 3.053 125.748 122.820 -0.207 0.000 2.167 209 A HA 0.155 4.475 4.320 0.000 0.000 0.214 209 A C 1.008 178.438 177.584 -0.256 0.000 1.151 209 A CA 0.744 52.648 52.037 -0.222 0.000 0.735 209 A CB -0.728 18.120 19.000 -0.255 0.000 0.802 209 A HN 0.891 nan 8.150 nan 0.000 0.467 210 Y N -1.738 118.450 120.300 -0.187 0.000 2.574 210 Y HA -0.143 4.407 4.550 0.000 0.000 0.294 210 Y C 1.392 177.286 175.900 -0.009 0.000 1.142 210 Y CA 0.887 58.940 58.100 -0.079 0.000 1.314 210 Y CB -0.334 38.111 38.460 -0.025 0.000 0.991 210 Y HN 0.459 nan 8.280 nan 0.000 0.555 211 Y N -1.030 119.351 120.300 0.135 0.000 2.546 211 Y HA 0.107 4.657 4.550 0.000 0.000 0.287 211 Y C 2.279 178.239 175.900 0.099 0.000 1.158 211 Y CA -0.217 57.927 58.100 0.073 0.000 1.307 211 Y CB -1.133 37.332 38.460 0.007 0.000 1.036 211 Y HN 0.094 nan 8.280 nan 0.000 0.532 212 G N 1.856 110.767 108.800 0.185 0.000 2.599 212 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 212 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 212 G C -0.430 174.535 174.900 0.109 0.000 1.193 212 G CA 1.118 46.289 45.100 0.118 0.000 0.778 212 G HN 0.302 nan 8.290 nan 0.000 0.589 213 P HA -0.049 nan 4.420 nan 0.000 0.220 213 P C 1.523 178.832 177.300 0.016 0.000 1.148 213 P CA 0.508 63.638 63.100 0.050 0.000 0.803 213 P CB -0.124 31.612 31.700 0.061 0.000 0.782 214 F N 0.896 120.823 119.950 -0.038 0.000 2.134 214 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 214 F C 2.169 177.886 175.800 -0.137 0.000 1.097 214 F CA 1.475 59.438 58.000 -0.063 0.000 1.264 214 F CB -0.212 38.789 39.000 0.000 0.000 1.001 214 F HN -0.292 nan 8.300 nan 0.000 0.479 215 R N 0.529 121.082 120.500 0.088 0.000 2.096 215 R HA -0.147 4.193 4.340 0.000 0.000 0.235 215 R C 1.918 178.132 176.300 -0.144 0.000 1.127 215 R CA 1.672 57.763 56.100 -0.016 0.000 0.968 215 R CB -0.527 29.815 30.300 0.070 0.000 0.861 215 R HN 0.325 nan 8.270 nan 0.000 0.440 216 D N 0.743 121.056 120.400 -0.145 0.000 2.097 216 D HA -0.077 4.563 4.640 0.000 0.000 0.195 216 D C 0.943 177.046 176.300 -0.328 0.000 0.989 216 D CA 1.299 55.188 54.000 -0.185 0.000 0.827 216 D CB -0.439 40.280 40.800 -0.135 0.000 0.966 216 D HN 0.251 nan 8.370 nan 0.000 0.456 231 T N -1.918 112.635 114.554 -0.002 0.000 3.129 231 T HA 0.274 4.624 4.350 0.000 0.000 0.251 231 T C 1.121 175.977 174.700 0.261 0.000 1.117 231 T CA 1.564 63.773 62.100 0.181 0.000 1.034 231 T CB -0.524 68.581 68.868 0.394 0.000 0.968 231 T HN 1.110 nan 8.240 nan 0.000 0.526 232 Y N -0.937 119.393 120.300 0.049 0.000 2.589 232 Y HA 0.506 5.056 4.550 0.000 0.000 0.274 232 Y C 0.647 176.545 175.900 -0.004 0.000 1.177 232 Y CA -1.101 57.008 58.100 0.015 0.000 1.123 232 Y CB 0.123 38.568 38.460 -0.024 0.000 1.330 232 Y HN 0.078 nan 8.280 nan 0.000 0.518 233 Q N 2.092 121.709 119.800 -0.305 0.000 2.394 233 Q HA 0.346 4.686 4.340 0.000 0.000 0.248 233 Q C -0.512 175.418 176.000 -0.116 0.000 0.992 233 Q CA -0.213 55.491 55.803 -0.165 0.000 0.888 233 Q CB 1.197 29.829 28.738 -0.176 0.000 1.257 233 Q HN 0.306 nan 8.270 nan 0.000 0.462 234 M N 1.423 120.919 119.600 -0.172 0.000 2.242 234 M HA 0.045 4.525 4.480 0.000 0.000 0.344 234 M C -0.034 176.286 176.300 0.034 0.000 1.140 234 M CA -0.330 54.858 55.300 -0.187 0.000 1.160 234 M CB 0.447 32.675 32.600 -0.620 0.000 1.491 234 M HN 0.534 nan 8.290 nan 0.000 0.459 235 D N 3.221 123.689 120.400 0.114 0.000 2.383 235 D HA 0.131 4.771 4.640 0.000 0.000 0.252 235 D C -1.869 174.670 176.300 0.399 0.000 1.166 235 D CA -1.913 52.206 54.000 0.198 0.000 0.879 235 D CB 1.195 42.074 40.800 0.131 0.000 1.164 235 D HN 0.198 nan 8.370 nan 0.000 0.462 236 P HA -0.127 nan 4.420 nan 0.000 0.220 236 P C 0.757 178.188 177.300 0.218 0.000 1.144 236 P CA 1.323 64.621 63.100 0.329 0.000 0.800 236 P CB 0.143 31.985 31.700 0.236 0.000 0.772 237 A N -1.676 121.257 122.820 0.189 0.000 2.119 237 A HA -0.061 4.259 4.320 0.000 0.000 0.217 237 A C 0.801 178.483 177.584 0.163 0.000 1.153 237 A CA 0.803 52.921 52.037 0.134 0.000 0.692 237 A CB -0.766 18.294 19.000 0.101 0.000 0.799 237 A HN 0.191 nan 8.150 nan 0.000 0.458 238 N N -0.662 118.191 118.700 0.256 0.000 2.425 238 N HA 0.382 5.122 4.740 0.000 0.000 0.268 238 N C 0.379 176.076 175.510 0.313 0.000 0.991 238 N CA 0.087 53.285 53.050 0.247 0.000 0.931 238 N CB 1.691 40.303 38.487 0.210 0.000 1.130 238 N HN 0.109 nan 8.380 nan 0.000 0.493 239 S N 1.266 117.097 115.700 0.218 0.000 2.694 239 S HA 0.012 4.482 4.470 0.000 0.000 0.225 239 S C 0.852 175.558 174.600 0.177 0.000 1.012 239 S CA 0.238 58.562 58.200 0.207 0.000 0.896 239 S CB -0.039 63.243 63.200 0.136 0.000 0.838 239 S HN 0.449 nan 8.310 nan 0.000 0.604 240 D N 1.753 122.238 120.400 0.142 0.000 2.172 240 D HA -0.173 4.467 4.640 0.000 0.000 0.196 240 D C 1.787 178.195 176.300 0.180 0.000 0.999 240 D CA 1.282 55.359 54.000 0.129 0.000 0.856 240 D CB -0.397 40.492 40.800 0.148 0.000 0.934 240 D HN 0.635 nan 8.370 nan 0.000 0.453 241 E N 0.270 120.602 120.200 0.220 0.000 2.153 241 E HA -0.149 4.201 4.350 0.000 0.000 0.194 241 E C 1.969 178.679 176.600 0.183 0.000 0.988 241 E CA 0.903 57.452 56.400 0.248 0.000 0.811 241 E CB 0.019 29.814 29.700 0.158 0.000 0.746 241 E HN 0.197 nan 8.360 nan 0.000 0.466 242 A N 1.233 124.147 122.820 0.156 0.000 1.940 242 A HA -0.171 4.149 4.320 0.000 0.000 0.219 242 A C 2.183 179.847 177.584 0.134 0.000 1.176 242 A CA 1.191 53.305 52.037 0.128 0.000 0.631 242 A CB -0.669 18.452 19.000 0.203 0.000 0.814 242 A HN 0.321 nan 8.150 nan 0.000 0.446 243 L N -1.262 120.037 121.223 0.126 0.000 2.079 243 L HA -0.216 4.124 4.340 0.000 0.000 0.210 243 L C 2.582 179.513 176.870 0.101 0.000 1.081 243 L CA 1.367 56.304 54.840 0.162 0.000 0.752 243 L CB -0.898 41.162 42.059 0.003 0.000 0.896 243 L HN 0.497 nan 8.230 nan 0.000 0.433 244 H N -0.424 118.736 119.070 0.150 0.000 2.395 244 H HA -0.054 4.502 4.556 0.000 0.000 0.299 244 H C 2.192 177.544 175.328 0.040 0.000 1.070 244 H CA 0.820 56.928 56.048 0.100 0.000 1.356 244 H CB 0.178 29.985 29.762 0.075 0.000 1.401 244 H HN 0.330 nan 8.280 nan 0.000 0.524 245 E N 0.737 121.016 120.200 0.132 0.000 2.038 245 E HA -0.110 4.240 4.350 0.000 0.000 0.195 245 E C 2.492 179.074 176.600 -0.031 0.000 1.000 245 E CA 0.750 57.175 56.400 0.042 0.000 0.803 245 E CB -0.270 29.439 29.700 0.016 0.000 0.750 245 E HN 0.193 nan 8.360 nan 0.000 0.448 246 V N 1.341 121.205 119.914 -0.084 0.000 2.453 246 V HA -0.189 3.931 4.120 0.000 0.000 0.247 246 V C 2.388 178.196 176.094 -0.476 0.000 1.048 246 V CA 1.498 63.636 62.300 -0.271 0.000 1.049 246 V CB -0.711 30.900 31.823 -0.354 0.000 0.672 246 V HN 0.238 nan 8.190 nan 0.000 0.457 247 A N 0.195 122.765 122.820 -0.417 0.000 1.902 247 A HA -0.124 4.196 4.320 0.000 0.000 0.217 247 A C 2.438 179.944 177.584 -0.131 0.000 1.181 247 A CA 2.054 53.909 52.037 -0.303 0.000 0.623 247 A CB -0.761 18.275 19.000 0.061 0.000 0.818 247 A HN 0.551 nan 8.150 nan 0.000 0.443 248 A N -0.017 122.770 122.820 -0.055 0.000 1.902 248 A HA -0.183 4.137 4.320 0.000 0.000 0.217 248 A C 1.757 179.313 177.584 -0.047 0.000 1.181 248 A CA 1.925 53.949 52.037 -0.022 0.000 0.623 248 A CB -0.558 18.448 19.000 0.009 0.000 0.818 248 A HN 0.459 nan 8.150 nan 0.000 0.443 249 D N -0.096 120.258 120.400 -0.075 0.000 2.149 249 D HA -0.056 4.584 4.640 0.000 0.000 0.201 249 D C 1.958 178.212 176.300 -0.077 0.000 0.972 249 D CA 0.777 54.739 54.000 -0.064 0.000 0.835 249 D CB -0.271 40.493 40.800 -0.059 0.000 0.966 249 D HN 0.451 nan 8.370 nan 0.000 0.476 250 L N 0.696 121.842 121.223 -0.128 0.000 2.027 250 L HA -0.113 4.227 4.340 0.000 0.000 0.206 250 L C 2.530 179.369 176.870 -0.052 0.000 1.074 250 L CA 1.114 55.892 54.840 -0.103 0.000 0.745 250 L CB -0.452 41.506 42.059 -0.169 0.000 0.898 250 L HN -0.028 nan 8.230 nan 0.000 0.433 251 A N -0.194 122.599 122.820 -0.045 0.000 1.978 251 A HA -0.228 4.092 4.320 0.000 0.000 0.220 251 A C 2.053 179.631 177.584 -0.011 0.000 1.170 251 A CA 1.726 53.755 52.037 -0.013 0.000 0.636 251 A CB -0.422 18.578 19.000 0.001 0.000 0.810 251 A HN 0.486 nan 8.150 nan 0.000 0.448 252 E N -2.028 118.161 120.200 -0.017 0.000 2.489 252 E HA 0.268 4.618 4.350 0.000 0.000 0.193 252 E C 0.985 177.578 176.600 -0.012 0.000 1.057 252 E CA 0.313 56.706 56.400 -0.012 0.000 0.866 252 E CB 0.037 29.729 29.700 -0.012 0.000 0.916 252 E HN 0.745 nan 8.360 nan 0.000 0.500 253 G N 0.788 109.579 108.800 -0.016 0.000 2.159 253 G HA2 -0.189 3.771 3.960 0.000 0.000 0.170 253 G HA3 -0.189 3.771 3.960 0.000 0.000 0.170 253 G C 0.273 175.164 174.900 -0.015 0.000 1.007 253 G CA -0.251 44.842 45.100 -0.012 0.000 0.672 253 G HN 0.383 nan 8.290 nan 0.000 0.507 254 A N 0.332 123.138 122.820 -0.023 0.000 2.511 254 A HA 0.508 4.828 4.320 0.000 0.000 0.242 254 A C 1.175 178.746 177.584 -0.022 0.000 1.069 254 A CA 0.932 52.953 52.037 -0.027 0.000 0.763 254 A CB 0.293 19.272 19.000 -0.035 0.000 1.001 254 A HN 0.240 nan 8.150 nan 0.000 0.498 255 D N 1.031 121.415 120.400 -0.026 0.000 2.271 255 D HA 0.105 4.745 4.640 0.000 0.000 0.206 255 D C -0.043 176.258 176.300 0.002 0.000 0.967 255 D CA 1.294 55.285 54.000 -0.014 0.000 0.867 255 D CB 0.135 40.919 40.800 -0.028 0.000 0.960 255 D HN 0.600 nan 8.370 nan 0.000 0.509 256 M N 0.015 119.599 119.600 -0.028 0.000 2.531 256 M HA 0.277 4.757 4.480 0.000 0.000 0.286 256 M C -0.828 175.479 176.300 0.012 0.000 1.232 256 M CA -0.938 54.376 55.300 0.022 0.000 0.877 256 M CB 3.524 35.981 32.600 -0.238 0.000 1.726 256 M HN -0.274 nan 8.290 nan 0.000 0.463 257 V N -0.513 119.467 119.914 0.109 0.000 2.823 257 V HA 0.860 4.980 4.120 0.000 0.000 0.312 257 V C -0.960 175.194 176.094 0.100 0.000 1.072 257 V CA -0.657 61.673 62.300 0.051 0.000 0.937 257 V CB 2.153 33.978 31.823 0.003 0.000 1.013 257 V HN 1.012 nan 8.190 nan 0.000 0.430 258 M N 3.165 122.777 119.600 0.021 0.000 2.501 258 M HA 0.725 5.205 4.480 0.000 0.000 0.293 258 M C -1.865 174.450 176.300 0.026 0.000 1.192 258 M CA -0.633 54.667 55.300 0.001 0.000 0.886 258 M CB 2.436 34.907 32.600 -0.215 0.000 1.710 258 M HN 0.672 nan 8.290 nan 0.000 0.457 259 V N 3.845 123.798 119.914 0.064 0.000 2.472 259 V HA 0.587 4.707 4.120 0.000 0.000 0.290 259 V C -0.548 175.623 176.094 0.129 0.000 1.037 259 V CA -0.541 61.832 62.300 0.122 0.000 0.908 259 V CB 1.770 33.692 31.823 0.166 0.000 0.985 259 V HN 0.786 nan 8.190 nan 0.000 0.454 260 K N 5.762 126.261 120.400 0.165 0.000 2.525 260 K HA 0.540 4.860 4.320 0.000 0.000 0.254 260 K C -2.899 173.782 176.600 0.135 0.000 0.934 260 K CA -1.653 54.744 56.287 0.183 0.000 0.802 260 K CB 3.035 35.675 32.500 0.234 0.000 1.295 260 K HN 0.324 nan 8.250 nan 0.000 0.433 261 P HA 0.111 nan 4.420 nan 0.000 0.296 261 P C -0.055 177.408 177.300 0.271 0.000 1.295 261 P CA -0.137 63.081 63.100 0.197 0.000 0.754 261 P CB 0.492 32.308 31.700 0.192 0.000 1.311 262 G N -1.352 107.616 108.800 0.280 0.000 2.571 262 G HA2 -0.006 3.954 3.960 0.000 0.000 0.225 262 G HA3 -0.006 3.954 3.960 0.000 0.000 0.225 262 G C 1.377 176.545 174.900 0.448 0.000 1.731 262 G CA 0.142 45.461 45.100 0.365 0.000 0.858 262 G HN 0.374 nan 8.290 nan 0.000 0.611 263 M N 1.223 121.048 119.600 0.374 0.000 2.106 263 M HA -0.047 4.433 4.480 0.000 0.000 0.259 263 M C -0.554 175.694 176.300 -0.087 0.000 1.068 263 M CA 1.624 56.967 55.300 0.072 0.000 1.100 263 M CB -0.602 31.984 32.600 -0.023 0.000 1.351 263 M HN 0.121 nan 8.290 nan 0.000 0.404 264 P HA -0.096 nan 4.420 nan 0.000 0.234 264 P C -0.278 176.527 177.300 -0.824 0.000 1.167 264 P CA 1.245 64.029 63.100 -0.527 0.000 0.763 264 P CB -0.151 31.125 31.700 -0.708 0.000 0.835 265 Y N -2.143 118.105 120.300 -0.087 0.000 2.716 265 Y HA 0.283 4.833 4.550 -0.000 0.000 0.260 265 Y C 1.624 177.535 175.900 0.017 0.000 1.141 265 Y CA -0.312 57.741 58.100 -0.078 0.000 1.168 265 Y CB -0.510 37.885 38.460 -0.108 0.000 1.189 265 Y HN -0.204 nan 8.280 nan 0.000 0.549 266 L N 0.595 121.861 121.223 0.071 0.000 2.131 266 L HA -0.238 4.102 4.340 0.000 0.000 0.210 266 L C 2.176 179.089 176.870 0.072 0.000 1.092 266 L CA 1.652 56.549 54.840 0.096 0.000 0.759 266 L CB -0.252 41.820 42.059 0.022 0.000 0.903 266 L HN 0.415 nan 8.230 nan 0.000 0.435 267 D N 0.426 120.846 120.400 0.035 0.000 2.182 267 D HA -0.227 4.413 4.640 0.000 0.000 0.201 267 D C 1.971 178.321 176.300 0.083 0.000 0.986 267 D CA 1.288 55.311 54.000 0.038 0.000 0.847 267 D CB -0.190 40.616 40.800 0.010 0.000 0.942 267 D HN 0.251 nan 8.370 nan 0.000 0.467 268 I N 1.036 121.687 120.570 0.135 0.000 2.353 268 I HA -0.145 4.025 4.170 0.000 0.000 0.248 268 I C 2.783 179.001 176.117 0.168 0.000 1.119 268 I CA 0.289 61.702 61.300 0.189 0.000 1.417 268 I CB -1.094 37.086 38.000 0.301 0.000 1.078 268 I HN -0.038 nan 8.210 nan 0.000 0.421 269 V N 1.331 121.341 119.914 0.161 0.000 2.287 269 V HA -0.297 3.823 4.120 0.000 0.000 0.248 269 V C 2.786 178.938 176.094 0.096 0.000 1.053 269 V CA 2.091 64.469 62.300 0.131 0.000 1.027 269 V CB -0.888 31.021 31.823 0.142 0.000 0.646 269 V HN 0.317 nan 8.190 nan 0.000 0.447 270 R N 0.441 120.988 120.500 0.078 0.000 2.081 270 R HA -0.113 4.227 4.340 0.000 0.000 0.235 270 R C 2.400 178.725 176.300 0.042 0.000 1.131 270 R CA 1.692 57.821 56.100 0.048 0.000 0.960 270 R CB -0.392 29.927 30.300 0.032 0.000 0.856 270 R HN 0.457 nan 8.270 nan 0.000 0.436 271 R N -0.670 119.863 120.500 0.055 0.000 2.090 271 R HA -0.009 4.331 4.340 0.000 0.000 0.228 271 R C 2.221 178.553 176.300 0.054 0.000 1.110 271 R CA 1.328 57.450 56.100 0.037 0.000 0.973 271 R CB -0.302 30.028 30.300 0.051 0.000 0.869 271 R HN 0.086 nan 8.270 nan 0.000 0.440 272 V N 1.717 121.707 119.914 0.127 0.000 2.343 272 V HA -0.262 3.858 4.120 0.000 0.000 0.247 272 V C 2.316 178.530 176.094 0.200 0.000 1.051 272 V CA 1.859 64.298 62.300 0.232 0.000 1.036 272 V CB -0.375 31.581 31.823 0.222 0.000 0.654 272 V HN 0.201 nan 8.190 nan 0.000 0.451 273 K N 0.676 121.140 120.400 0.106 0.000 2.025 273 K HA -0.157 4.163 4.320 0.000 0.000 0.207 273 K C 1.694 178.313 176.600 0.032 0.000 1.049 273 K CA 1.836 58.165 56.287 0.070 0.000 0.933 273 K CB -0.612 31.908 32.500 0.034 0.000 0.714 273 K HN 0.405 nan 8.250 nan 0.000 0.438 274 D N 0.263 120.662 120.400 -0.001 0.000 2.117 274 D HA -0.135 4.505 4.640 0.000 0.000 0.197 274 D C 1.772 178.009 176.300 -0.106 0.000 0.987 274 D CA 1.187 55.163 54.000 -0.041 0.000 0.829 274 D CB -0.109 40.664 40.800 -0.044 0.000 0.961 274 D HN 0.342 nan 8.370 nan 0.000 0.460 275 E N -0.952 119.129 120.200 -0.199 0.000 2.112 275 E HA -0.032 4.318 4.350 0.000 0.000 0.190 275 E C 1.260 177.495 176.600 -0.608 0.000 0.979 275 E CA 0.807 56.918 56.400 -0.481 0.000 0.814 275 E CB -0.010 29.226 29.700 -0.774 0.000 0.762 275 E HN 0.240 nan 8.360 nan 0.000 0.460 276 F N 0.582 120.533 119.950 0.002 0.000 2.727 276 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 276 F C 0.350 176.155 175.800 0.008 0.000 1.107 276 F CA 0.164 58.168 58.000 0.006 0.000 1.277 276 F CB 0.261 39.268 39.000 0.011 0.000 1.079 276 F HN -0.123 nan 8.300 nan 0.000 0.594 277 R N 0.555 121.134 120.500 0.130 0.000 3.322 277 R HA -0.202 4.138 4.340 0.000 0.000 0.253 277 R C -0.800 175.555 176.300 0.093 0.000 0.987 277 R CA 0.714 56.862 56.100 0.080 0.000 0.666 277 R CB -2.734 27.590 30.300 0.041 0.000 1.072 277 R HN 0.279 nan 8.270 nan 0.000 0.447 278 A N 0.193 123.084 122.820 0.118 0.000 2.350 278 A HA 0.811 5.131 4.320 0.000 0.000 0.318 278 A C -2.507 175.122 177.584 0.074 0.000 1.132 278 A CA -2.137 49.957 52.037 0.095 0.000 0.811 278 A CB 1.346 20.405 19.000 0.099 0.000 1.313 278 A HN 0.170 nan 8.150 nan 0.000 0.454 279 P HA 0.183 nan 4.420 nan 0.000 0.261 279 P C -0.667 176.714 177.300 0.136 0.000 1.203 279 P CA 0.840 64.006 63.100 0.110 0.000 0.767 279 P CB 0.416 32.270 31.700 0.258 0.000 0.785 280 T N 4.550 119.034 114.554 -0.117 0.000 2.792 280 T HA 0.577 4.927 4.350 0.000 0.000 0.280 280 T C -0.463 173.991 174.700 -0.411 0.000 0.990 280 T CA -0.128 61.923 62.100 -0.082 0.000 0.960 280 T CB 0.350 69.192 68.868 -0.043 0.000 0.939 280 T HN 0.024 nan 8.240 nan 0.000 0.439 281 F N 1.438 121.345 119.950 -0.073 0.000 2.579 281 F HA 0.806 5.333 4.527 -0.000 0.000 0.324 281 F C -0.043 175.676 175.800 -0.135 0.000 1.058 281 F CA -1.040 56.883 58.000 -0.128 0.000 0.944 281 F CB 1.852 40.747 39.000 -0.175 0.000 1.245 281 F HN 0.282 nan 8.300 nan 0.000 0.477 282 V N 2.001 121.875 119.914 -0.068 0.000 2.932 282 V HA 0.478 4.598 4.120 0.000 0.000 0.307 282 V C -2.158 173.814 176.094 -0.204 0.000 1.147 282 V CA -0.639 61.577 62.300 -0.140 0.000 0.951 282 V CB 2.162 33.849 31.823 -0.227 0.000 1.031 282 V HN 0.580 nan 8.190 nan 0.000 0.426 283 Y N 4.803 124.970 120.300 -0.220 0.000 2.356 283 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 283 Y C 0.227 176.050 175.900 -0.127 0.000 0.958 283 Y CA -0.661 57.333 58.100 -0.177 0.000 1.196 283 Y CB 1.579 39.992 38.460 -0.077 0.000 1.137 283 Y HN 0.739 nan 8.280 nan 0.000 0.485 284 Q N 6.693 126.582 119.800 0.148 0.000 2.381 284 Q HA 0.387 4.727 4.340 0.000 0.000 0.243 284 Q C -0.312 175.949 176.000 0.435 0.000 1.154 284 Q CA -0.450 55.510 55.803 0.262 0.000 0.899 284 Q CB 0.176 29.073 28.738 0.265 0.000 1.396 284 Q HN 0.663 nan 8.270 nan 0.000 0.485 285 V N 1.150 121.276 119.914 0.352 0.000 3.385 285 V HA 0.152 4.272 4.120 0.000 0.000 0.301 285 V C 1.399 177.759 176.094 0.444 0.000 1.082 285 V CA 0.498 62.977 62.300 0.298 0.000 1.085 285 V CB 1.063 32.961 31.823 0.125 0.000 1.152 285 V HN 0.871 nan 8.190 nan 0.000 0.465 286 S N 1.082 117.027 115.700 0.409 0.000 2.365 286 S HA -0.117 4.353 4.470 0.000 0.000 0.225 286 S C 1.962 176.725 174.600 0.271 0.000 1.039 286 S CA 1.457 59.797 58.200 0.232 0.000 1.033 286 S CB -1.583 61.740 63.200 0.204 0.000 0.887 286 S HN 1.589 nan 8.310 nan 0.000 0.447 287 G N 1.463 110.443 108.800 0.301 0.000 2.442 287 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 287 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 287 G C 1.388 176.520 174.900 0.388 0.000 1.141 287 G CA 0.885 46.176 45.100 0.319 0.000 0.763 287 G HN 0.670 nan 8.290 nan 0.000 0.554 288 E N -0.854 119.588 120.200 0.404 0.000 2.072 288 E HA -0.115 4.235 4.350 0.000 0.000 0.191 288 E C 2.065 178.941 176.600 0.460 0.000 0.985 288 E CA 0.872 57.518 56.400 0.410 0.000 0.801 288 E CB -0.238 29.652 29.700 0.316 0.000 0.750 288 E HN 0.593 nan 8.360 nan 0.000 0.452 289 Y N 1.364 121.801 120.300 0.228 0.000 2.163 289 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 289 Y C 2.223 178.190 175.900 0.111 0.000 1.136 289 Y CA 1.445 59.569 58.100 0.041 0.000 1.147 289 Y CB -0.425 37.934 38.460 -0.167 0.000 0.987 289 Y HN -0.013 nan 8.280 nan 0.000 0.509 290 A N 0.889 123.871 122.820 0.270 0.000 1.873 290 A HA -0.275 4.045 4.320 0.000 0.000 0.218 290 A C 2.386 180.037 177.584 0.112 0.000 1.193 290 A CA 2.353 54.486 52.037 0.160 0.000 0.629 290 A CB -0.971 18.133 19.000 0.173 0.000 0.826 290 A HN 0.621 nan 8.150 nan 0.000 0.447 291 M N -1.840 117.875 119.600 0.192 0.000 2.082 291 M HA -0.225 4.255 4.480 0.000 0.000 0.258 291 M C 2.247 178.613 176.300 0.109 0.000 1.069 291 M CA 2.135 57.532 55.300 0.163 0.000 1.102 291 M CB -0.582 32.151 32.600 0.220 0.000 1.336 291 M HN 0.603 nan 8.290 nan 0.000 0.404 292 H N -0.834 118.306 119.070 0.117 0.000 2.299 292 H HA -0.073 4.483 4.556 0.000 0.000 0.302 292 H C 1.999 177.364 175.328 0.061 0.000 1.078 292 H CA 1.579 57.705 56.048 0.129 0.000 1.323 292 H CB -0.079 29.844 29.762 0.268 0.000 1.381 292 H HN 0.195 nan 8.280 nan 0.000 0.498 293 M N -0.130 119.518 119.600 0.080 0.000 2.117 293 M HA -0.056 4.424 4.480 0.000 0.000 0.262 293 M C 2.516 178.788 176.300 -0.048 0.000 1.065 293 M CA 1.358 56.632 55.300 -0.044 0.000 1.114 293 M CB -1.184 31.244 32.600 -0.286 0.000 1.361 293 M HN 0.461 nan 8.290 nan 0.000 0.408 294 G N -0.296 108.475 108.800 -0.048 0.000 2.459 294 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 294 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 294 G C 1.617 176.403 174.900 -0.191 0.000 1.183 294 G CA 1.377 46.416 45.100 -0.100 0.000 0.776 294 G HN 0.550 nan 8.290 nan 0.000 0.552 295 A N 0.586 123.351 122.820 -0.091 0.000 1.940 295 A HA 0.013 4.333 4.320 0.000 0.000 0.219 295 A C 2.427 179.948 177.584 -0.105 0.000 1.176 295 A CA 1.416 53.418 52.037 -0.058 0.000 0.631 295 A CB -0.368 18.707 19.000 0.125 0.000 0.814 295 A HN 0.399 nan 8.150 nan 0.000 0.446 296 I N -0.657 119.879 120.570 -0.057 0.000 2.179 296 I HA -0.315 3.855 4.170 0.000 0.000 0.242 296 I C 2.813 178.872 176.117 -0.097 0.000 1.088 296 I CA 1.589 62.863 61.300 -0.043 0.000 1.357 296 I CB -0.400 37.601 38.000 0.001 0.000 1.051 296 I HN 0.430 nan 8.210 nan 0.000 0.409 297 Q N 0.447 120.170 119.800 -0.128 0.000 2.124 297 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 297 Q C 1.558 177.415 176.000 -0.238 0.000 0.977 297 Q CA 1.576 57.294 55.803 -0.143 0.000 0.850 297 Q CB -0.327 28.338 28.738 -0.123 0.000 0.901 297 Q HN 0.611 nan 8.270 nan 0.000 0.429 298 N N -0.650 117.783 118.700 -0.445 0.000 2.521 298 N HA 0.001 4.741 4.740 0.000 0.000 0.188 298 N C 0.670 175.871 175.510 -0.516 0.000 1.146 298 N CA 0.244 52.874 53.050 -0.701 0.000 0.893 298 N CB 0.302 37.789 38.487 -1.666 0.000 0.975 298 N HN 0.354 nan 8.380 nan 0.000 0.451 299 G N 0.179 108.827 108.800 -0.253 0.000 2.155 299 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 299 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 299 G C 0.476 175.457 174.900 0.135 0.000 0.983 299 G CA 0.162 45.236 45.100 -0.043 0.000 0.676 299 G HN 0.385 nan 8.290 nan 0.000 0.528 300 W N -0.337 120.956 121.300 -0.012 0.000 2.523 300 W HA 0.502 5.162 4.660 -0.000 0.000 0.278 300 W C 1.366 177.870 176.519 -0.027 0.000 1.236 300 W CA 0.232 57.565 57.345 -0.020 0.000 1.306 300 W CB -0.282 29.164 29.460 -0.024 0.000 1.101 300 W HN 0.212 nan 8.180 nan 0.000 0.577 301 L N -0.214 121.120 121.223 0.183 0.000 2.381 301 L HA 0.625 4.965 4.340 0.000 0.000 0.268 301 L C 0.413 177.311 176.870 0.046 0.000 0.997 301 L CA -1.112 53.781 54.840 0.088 0.000 0.818 301 L CB 1.471 43.563 42.059 0.054 0.000 1.310 301 L HN -0.331 nan 8.230 nan 0.000 0.416 302 A N 1.348 124.186 122.820 0.030 0.000 2.406 302 A HA 0.085 4.405 4.320 0.000 0.000 0.243 302 A C 1.045 178.628 177.584 -0.003 0.000 1.082 302 A CA -0.027 52.017 52.037 0.012 0.000 0.786 302 A CB 0.319 19.323 19.000 0.007 0.000 1.029 302 A HN 0.948 nan 8.150 nan 0.000 0.495 303 E N 0.694 120.888 120.200 -0.011 0.000 2.265 303 E HA -0.166 4.184 4.350 0.000 0.000 0.196 303 E C 1.910 178.476 176.600 -0.057 0.000 0.996 303 E CA 1.303 57.685 56.400 -0.031 0.000 0.832 303 E CB -0.069 29.621 29.700 -0.017 0.000 0.756 303 E HN 0.879 nan 8.360 nan 0.000 0.491 304 S N -0.285 115.391 115.700 -0.039 0.000 2.440 304 S HA -0.141 4.329 4.470 0.000 0.000 0.238 304 S C 2.034 176.600 174.600 -0.055 0.000 1.010 304 S CA 0.910 59.084 58.200 -0.044 0.000 0.972 304 S CB -0.357 62.827 63.200 -0.027 0.000 0.774 304 S HN 0.194 nan 8.310 nan 0.000 0.501 305 V N 1.876 121.766 119.914 -0.040 0.000 2.453 305 V HA -0.196 3.924 4.120 0.000 0.000 0.252 305 V C 2.143 178.192 176.094 -0.076 0.000 1.068 305 V CA 1.952 64.242 62.300 -0.017 0.000 1.070 305 V CB -0.615 31.233 31.823 0.042 0.000 0.664 305 V HN 0.612 nan 8.190 nan 0.000 0.461 306 I N -0.820 119.623 120.570 -0.211 0.000 2.099 306 I HA -0.289 3.881 4.170 0.000 0.000 0.239 306 I C 2.276 178.237 176.117 -0.259 0.000 1.066 306 I CA 1.879 62.904 61.300 -0.458 0.000 1.324 306 I CB -0.375 37.213 38.000 -0.686 0.000 1.037 306 I HN 0.244 nan 8.210 nan 0.000 0.401 307 L N 0.183 121.310 121.223 -0.159 0.000 2.191 307 L HA -0.211 4.129 4.340 0.000 0.000 0.212 307 L C 2.564 179.389 176.870 -0.075 0.000 1.103 307 L CA 1.238 56.024 54.840 -0.090 0.000 0.769 307 L CB -0.530 41.494 42.059 -0.058 0.000 0.908 307 L HN 0.366 nan 8.230 nan 0.000 0.438 308 E N 0.125 120.278 120.200 -0.079 0.000 2.072 308 E HA -0.210 4.140 4.350 0.000 0.000 0.191 308 E C 2.283 178.817 176.600 -0.109 0.000 0.985 308 E CA 1.416 57.773 56.400 -0.073 0.000 0.801 308 E CB 0.135 29.805 29.700 -0.051 0.000 0.750 308 E HN 0.493 nan 8.360 nan 0.000 0.452 309 S N 0.267 115.893 115.700 -0.122 0.000 2.402 309 S HA -0.103 4.367 4.470 0.000 0.000 0.229 309 S C 2.026 176.447 174.600 -0.298 0.000 1.021 309 S CA 0.697 58.771 58.200 -0.210 0.000 0.974 309 S CB -0.373 62.697 63.200 -0.217 0.000 0.800 309 S HN 0.274 nan 8.310 nan 0.000 0.484 310 L N 0.840 122.015 121.223 -0.080 0.000 2.131 310 L HA 0.007 4.347 4.340 0.000 0.000 0.206 310 L C 2.901 179.804 176.870 0.054 0.000 1.087 310 L CA 1.277 56.183 54.840 0.110 0.000 0.767 310 L CB -1.106 41.029 42.059 0.126 0.000 0.917 310 L HN 0.322 nan 8.230 nan 0.000 0.441 311 T N 0.204 114.738 114.554 -0.033 0.000 2.788 311 T HA -0.154 4.196 4.350 0.000 0.000 0.268 311 T C 2.051 176.706 174.700 -0.074 0.000 1.044 311 T CA 1.288 63.367 62.100 -0.036 0.000 1.139 311 T CB -0.159 68.681 68.868 -0.046 0.000 0.867 311 T HN 0.427 nan 8.240 nan 0.000 0.454 312 A N 1.130 123.841 122.820 -0.181 0.000 1.908 312 A HA -0.048 4.272 4.320 0.000 0.000 0.218 312 A C 1.907 179.382 177.584 -0.182 0.000 1.181 312 A CA 1.444 53.343 52.037 -0.230 0.000 0.627 312 A CB -0.989 17.796 19.000 -0.358 0.000 0.818 312 A HN 0.462 nan 8.150 nan 0.000 0.445 313 F N 0.585 120.525 119.950 -0.015 0.000 2.095 313 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 313 F C 2.362 178.140 175.800 -0.037 0.000 1.104 313 F CA 1.596 59.584 58.000 -0.020 0.000 1.232 313 F CB -0.477 38.513 39.000 -0.018 0.000 0.987 313 F HN 0.058 nan 8.300 nan 0.000 0.475 314 K N 0.320 120.799 120.400 0.131 0.000 2.063 314 K HA -0.175 4.145 4.320 0.000 0.000 0.208 314 K C 2.202 178.812 176.600 0.017 0.000 1.048 314 K CA 1.206 57.520 56.287 0.044 0.000 0.928 314 K CB -0.707 31.805 32.500 0.020 0.000 0.713 314 K HN 0.265 nan 8.250 nan 0.000 0.442 315 R N 0.774 121.276 120.500 0.005 0.000 2.092 315 R HA -0.044 4.296 4.340 0.000 0.000 0.231 315 R C 1.934 178.234 176.300 -0.001 0.000 1.119 315 R CA 1.288 57.382 56.100 -0.010 0.000 0.970 315 R CB -0.123 30.160 30.300 -0.029 0.000 0.864 315 R HN 0.141 nan 8.270 nan 0.000 0.440 316 A N -0.502 122.328 122.820 0.017 0.000 2.168 316 A HA 0.127 4.447 4.320 0.000 0.000 0.215 316 A C 1.415 179.020 177.584 0.034 0.000 1.152 316 A CA 1.139 53.194 52.037 0.031 0.000 0.716 316 A CB -0.108 18.930 19.000 0.063 0.000 0.794 316 A HN 0.615 nan 8.150 nan 0.000 0.465 317 G N -2.697 106.116 108.800 0.022 0.000 2.175 317 G HA2 0.204 4.164 3.960 0.000 0.000 0.182 317 G HA3 0.204 4.164 3.960 0.000 0.000 0.182 317 G C 0.320 175.203 174.900 -0.028 0.000 1.003 317 G CA 0.036 45.136 45.100 0.001 0.000 0.666 317 G HN 1.448 nan 8.290 nan 0.000 0.506 318 A N 0.396 123.204 122.820 -0.020 0.000 2.477 318 A HA 0.545 4.865 4.320 0.000 0.000 0.246 318 A C 1.157 178.624 177.584 -0.195 0.000 1.078 318 A CA 0.823 52.793 52.037 -0.112 0.000 0.770 318 A CB 0.325 19.278 19.000 -0.078 0.000 1.011 318 A HN 0.196 nan 8.150 nan 0.000 0.494 319 D N 1.646 121.817 120.400 -0.382 0.000 2.183 319 D HA 0.115 4.755 4.640 0.000 0.000 0.205 319 D C 0.949 176.961 176.300 -0.481 0.000 0.962 319 D CA 1.699 55.446 54.000 -0.423 0.000 0.849 319 D CB 0.301 40.784 40.800 -0.528 0.000 0.978 319 D HN 0.680 nan 8.370 nan 0.000 0.488 320 G N -0.043 108.299 108.800 -0.764 0.000 2.660 320 G HA2 0.624 4.584 3.960 0.000 0.000 0.294 320 G HA3 0.624 4.584 3.960 0.000 0.000 0.294 320 G C -1.357 173.417 174.900 -0.210 0.000 1.369 320 G CA -0.583 44.300 45.100 -0.362 0.000 0.912 320 G HN -0.011 nan 8.290 nan 0.000 0.479 321 I N 0.510 121.007 120.570 -0.121 0.000 2.478 321 I HA 0.272 4.442 4.170 0.000 0.000 0.287 321 I C -1.012 174.961 176.117 -0.239 0.000 1.042 321 I CA -0.652 60.510 61.300 -0.231 0.000 1.067 321 I CB 2.233 40.103 38.000 -0.216 0.000 1.233 321 I HN 0.103 nan 8.210 nan 0.000 0.431 322 L N 5.435 126.440 121.223 -0.363 0.000 2.278 322 L HA 0.548 4.888 4.340 0.000 0.000 0.287 322 L C 0.330 176.904 176.870 -0.494 0.000 1.072 322 L CA 0.446 54.953 54.840 -0.556 0.000 0.819 322 L CB 1.069 42.501 42.059 -1.045 0.000 1.176 322 L HN 0.614 nan 8.230 nan 0.000 0.435 323 T N 1.597 115.914 114.554 -0.396 0.000 2.993 323 T HA 0.355 4.705 4.350 0.000 0.000 0.312 323 T C 0.580 175.121 174.700 -0.264 0.000 1.115 323 T CA -0.354 61.620 62.100 -0.210 0.000 1.027 323 T CB 0.507 69.406 68.868 0.052 0.000 1.116 323 T HN 0.379 nan 8.240 nan 0.000 0.464 324 Y N 2.706 122.928 120.300 -0.130 0.000 2.509 324 Y HA 0.177 4.727 4.550 0.000 0.000 0.293 324 Y C 1.393 177.186 175.900 -0.179 0.000 1.133 324 Y CA 0.417 58.322 58.100 -0.325 0.000 1.283 324 Y CB -0.229 37.801 38.460 -0.718 0.000 1.001 324 Y HN 0.636 nan 8.280 nan 0.000 0.555 325 F N -0.529 119.590 119.950 0.281 0.000 2.816 325 F HA 0.106 4.633 4.527 0.000 0.000 0.302 325 F C 2.112 177.969 175.800 0.095 0.000 1.178 325 F CA -0.003 58.151 58.000 0.257 0.000 1.421 325 F CB -0.834 38.306 39.000 0.233 0.000 1.114 325 F HN 0.039 nan 8.300 nan 0.000 0.573 326 A N 0.055 122.961 122.820 0.143 0.000 1.908 326 A HA -0.234 4.086 4.320 0.000 0.000 0.218 326 A C 2.481 180.088 177.584 0.039 0.000 1.181 326 A CA 1.657 53.711 52.037 0.029 0.000 0.627 326 A CB -0.511 18.415 19.000 -0.123 0.000 0.818 326 A HN 0.292 nan 8.150 nan 0.000 0.445 327 K N -0.505 119.917 120.400 0.037 0.000 2.002 327 K HA -0.219 4.101 4.320 0.000 0.000 0.209 327 K C 2.340 179.032 176.600 0.154 0.000 1.048 327 K CA 1.895 58.251 56.287 0.115 0.000 0.930 327 K CB -0.261 32.354 32.500 0.192 0.000 0.714 327 K HN 0.691 nan 8.250 nan 0.000 0.438 328 Q N -0.223 119.697 119.800 0.201 0.000 2.061 328 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 328 Q C 2.144 178.215 176.000 0.118 0.000 0.984 328 Q CA 1.727 57.641 55.803 0.184 0.000 0.846 328 Q CB -0.243 28.657 28.738 0.269 0.000 0.902 328 Q HN 0.378 nan 8.270 nan 0.000 0.421 329 A N 1.275 124.164 122.820 0.116 0.000 1.902 329 A HA -0.116 4.204 4.320 0.000 0.000 0.217 329 A C 2.358 179.974 177.584 0.053 0.000 1.181 329 A CA 1.613 53.686 52.037 0.061 0.000 0.623 329 A CB -0.896 18.143 19.000 0.065 0.000 0.818 329 A HN 0.406 nan 8.150 nan 0.000 0.443 330 A N -0.423 122.434 122.820 0.062 0.000 1.978 330 A HA -0.187 4.133 4.320 0.000 0.000 0.220 330 A C 1.915 179.532 177.584 0.054 0.000 1.170 330 A CA 1.801 53.869 52.037 0.051 0.000 0.636 330 A CB -0.486 18.546 19.000 0.054 0.000 0.810 330 A HN 0.656 nan 8.150 nan 0.000 0.448 331 E N -0.435 119.806 120.200 0.068 0.000 2.031 331 E HA -0.219 4.131 4.350 0.000 0.000 0.193 331 E C 2.304 178.931 176.600 0.045 0.000 0.994 331 E CA 1.450 57.887 56.400 0.062 0.000 0.800 331 E CB -0.198 29.548 29.700 0.075 0.000 0.752 331 E HN 0.738 nan 8.360 nan 0.000 0.447 332 Q N 0.087 119.911 119.800 0.040 0.000 2.181 332 Q HA -0.165 4.175 4.340 0.000 0.000 0.205 332 Q C 2.183 178.195 176.000 0.019 0.000 0.980 332 Q CA 0.975 56.792 55.803 0.024 0.000 0.862 332 Q CB -0.043 28.702 28.738 0.011 0.000 0.905 332 Q HN 0.308 nan 8.270 nan 0.000 0.429 333 L N -0.216 121.021 121.223 0.022 0.000 2.209 333 L HA -0.038 4.302 4.340 0.000 0.000 0.207 333 L C 2.545 179.427 176.870 0.020 0.000 1.094 333 L CA 0.487 55.337 54.840 0.018 0.000 0.790 333 L CB -0.239 41.831 42.059 0.018 0.000 0.932 333 L HN 0.117 nan 8.230 nan 0.000 0.447 334 R N 0.504 121.019 120.500 0.026 0.000 2.096 334 R HA -0.073 4.267 4.340 0.000 0.000 0.235 334 R C 0.434 176.747 176.300 0.022 0.000 1.127 334 R CA 0.679 56.794 56.100 0.026 0.000 0.968 334 R CB 0.209 30.528 30.300 0.032 0.000 0.861 334 R HN 0.095 nan 8.270 nan 0.000 0.440 335 R N 1.104 121.618 120.500 0.022 0.000 2.288 335 R HA 0.256 4.596 4.340 0.000 0.000 0.330 335 R C -0.088 176.222 176.300 0.016 0.000 1.069 335 R CA 0.349 56.460 56.100 0.019 0.000 0.941 335 R CB 0.742 31.053 30.300 0.020 0.000 0.998 335 R HN 0.469 nan 8.270 nan 0.000 0.452 336 G N 0.000 108.809 108.800 0.015 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925