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 1c0t_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFXXXXXXXX HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQ 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.644 176.600 0.073 0.000 1.382 6 E CA 0.000 56.437 56.400 0.061 0.000 0.976 6 E CB 0.000 29.730 29.700 0.050 0.000 0.812 7 T N -1.278 113.322 114.554 0.076 0.000 2.909 7 T HA 0.475 4.826 4.350 0.001 0.000 0.286 7 T C -0.011 174.739 174.700 0.082 0.000 1.002 7 T CA -0.652 61.501 62.100 0.088 0.000 1.074 7 T CB 1.564 70.490 68.868 0.096 0.000 0.984 7 T HN 0.611 nan 8.240 nan 0.000 0.495 8 V N 4.638 124.607 119.914 0.092 0.000 2.407 8 V HA 0.492 4.612 4.120 0.001 0.000 0.278 8 V C -2.268 173.882 176.094 0.094 0.000 1.037 8 V CA -2.550 59.801 62.300 0.086 0.000 0.900 8 V CB 0.845 32.721 31.823 0.089 0.000 0.983 8 V HN 0.934 nan 8.190 nan 0.000 0.459 9 P HA 0.093 nan 4.420 nan 0.000 0.261 9 P C -0.609 176.735 177.300 0.072 0.000 1.203 9 P CA 0.405 63.555 63.100 0.084 0.000 0.767 9 P CB 0.808 32.547 31.700 0.065 0.000 0.785 10 V N 4.878 124.847 119.914 0.092 0.000 2.769 10 V HA 0.535 4.655 4.120 0.001 0.000 0.312 10 V C 0.440 176.611 176.094 0.129 0.000 1.058 10 V CA -0.530 61.785 62.300 0.025 0.000 0.952 10 V CB 2.174 33.941 31.823 -0.094 0.000 1.019 10 V HN 0.508 nan 8.190 nan 0.000 0.445 11 K N 1.981 122.435 120.400 0.090 0.000 2.536 11 K HA 0.620 4.941 4.320 0.001 0.000 0.269 11 K C -1.543 175.184 176.600 0.213 0.000 0.965 11 K CA -0.879 55.547 56.287 0.232 0.000 0.860 11 K CB 2.595 35.160 32.500 0.110 0.000 1.423 11 K HN 0.412 nan 8.250 nan 0.000 0.438 12 L N 1.909 123.253 121.223 0.201 0.000 2.439 12 L HA 0.300 4.641 4.340 0.001 0.000 0.261 12 L C 0.370 177.247 176.870 0.012 0.000 1.153 12 L CA -0.525 54.355 54.840 0.066 0.000 0.808 12 L CB 0.326 42.294 42.059 -0.150 0.000 1.126 12 L HN 0.401 nan 8.230 nan 0.000 0.460 13 K N 2.237 122.632 120.400 -0.008 0.000 2.527 13 K HA 0.056 4.376 4.320 0.001 0.000 0.278 13 K C -2.152 174.439 176.600 -0.015 0.000 0.981 13 K CA -1.230 55.045 56.287 -0.020 0.000 1.009 13 K CB -0.245 32.245 32.500 -0.017 0.000 0.895 13 K HN 0.358 nan 8.250 nan 0.000 0.493 14 P HA -0.196 nan 4.420 nan 0.000 0.261 14 P C 0.726 178.026 177.300 -0.001 0.000 1.165 14 P CA 1.110 64.208 63.100 -0.004 0.000 0.759 14 P CB 0.402 32.099 31.700 -0.005 0.000 0.772 15 G N 2.216 111.020 108.800 0.006 0.000 2.302 15 G HA2 -0.315 3.646 3.960 0.001 0.000 0.263 15 G HA3 -0.315 3.646 3.960 0.001 0.000 0.263 15 G C 0.346 175.249 174.900 0.004 0.000 0.995 15 G CA 0.512 45.618 45.100 0.009 0.000 0.622 15 G HN 0.504 nan 8.290 nan 0.000 0.538 16 M N 0.242 119.835 119.600 -0.013 0.000 2.227 16 M HA 0.556 5.037 4.480 0.001 0.000 0.316 16 M C 0.216 176.478 176.300 -0.064 0.000 1.144 16 M CA -0.195 55.087 55.300 -0.030 0.000 1.121 16 M CB 0.774 33.349 32.600 -0.042 0.000 1.440 16 M HN 0.189 nan 8.290 nan 0.000 0.473 17 D N -0.378 119.979 120.400 -0.071 0.000 2.497 17 D HA 0.547 5.188 4.640 0.001 0.000 0.243 17 D C -0.426 175.715 176.300 -0.265 0.000 1.039 17 D CA -0.211 53.730 54.000 -0.100 0.000 1.052 17 D CB 1.483 42.342 40.800 0.098 0.000 1.344 17 D HN 0.648 nan 8.370 nan 0.000 0.553 18 G N 0.173 108.705 108.800 -0.447 0.000 2.636 18 G HA2 0.359 4.320 3.960 0.001 0.000 0.246 18 G HA3 0.359 4.320 3.960 0.001 0.000 0.246 18 G C -2.210 172.682 174.900 -0.013 0.000 1.216 18 G CA -0.765 43.937 45.100 -0.663 0.000 0.854 18 G HN 0.407 nan 8.290 nan 0.000 0.572 19 P HA 0.270 nan 4.420 nan 0.000 0.280 19 P C -0.936 176.508 177.300 0.241 0.000 1.244 19 P CA -0.234 62.953 63.100 0.146 0.000 0.784 19 P CB 1.262 33.040 31.700 0.130 0.000 0.913 20 K N 2.205 122.714 120.400 0.182 0.000 3.022 20 K HA 0.321 4.641 4.320 0.001 0.000 0.178 20 K C -0.551 176.112 176.600 0.104 0.000 1.089 20 K CA -0.573 55.800 56.287 0.145 0.000 0.916 20 K CB 0.968 33.535 32.500 0.112 0.000 1.159 20 K HN 0.218 nan 8.250 nan 0.000 0.592 21 V N 1.553 121.532 119.914 0.108 0.000 2.465 21 V HA 0.171 4.291 4.120 0.001 0.000 0.279 21 V C 0.479 176.614 176.094 0.068 0.000 1.045 21 V CA -0.818 61.542 62.300 0.099 0.000 0.938 21 V CB 1.006 32.900 31.823 0.119 0.000 0.986 21 V HN 0.331 nan 8.190 nan 0.000 0.467 22 K N 2.788 123.236 120.400 0.080 0.000 2.440 22 K HA 0.124 4.445 4.320 0.001 0.000 0.270 22 K C 0.003 176.598 176.600 -0.007 0.000 0.980 22 K CA 0.227 56.548 56.287 0.056 0.000 0.953 22 K CB 0.203 32.760 32.500 0.096 0.000 0.925 22 K HN 0.734 nan 8.250 nan 0.000 0.497 23 Q N 3.475 123.235 119.800 -0.067 0.000 2.274 23 Q HA 0.209 4.549 4.340 0.001 0.000 0.256 23 Q C -1.151 174.792 176.000 -0.096 0.000 0.927 23 Q CA -0.391 55.276 55.803 -0.226 0.000 0.939 23 Q CB 0.521 29.167 28.738 -0.153 0.000 1.201 23 Q HN 0.403 nan 8.270 nan 0.000 0.426 24 W N 3.906 125.213 121.300 0.010 0.000 2.184 24 W HA 0.405 5.066 4.660 0.002 0.000 0.338 24 W C -2.203 174.289 176.519 -0.045 0.000 1.257 24 W CA -2.616 54.716 57.345 -0.023 0.000 1.243 24 W CB -0.867 28.570 29.460 -0.039 0.000 1.122 24 W HN 0.522 nan 8.180 nan 0.000 0.585 25 P HA 0.150 nan 4.420 nan 0.000 0.268 25 P C -0.337 176.999 177.300 0.060 0.000 1.204 25 P CA 0.306 63.443 63.100 0.061 0.000 0.768 25 P CB 0.572 32.281 31.700 0.015 0.000 0.842 26 L N 1.476 122.710 121.223 0.017 0.000 2.319 26 L HA 0.551 4.891 4.340 0.001 0.000 0.267 26 L C 0.940 177.790 176.870 -0.034 0.000 1.011 26 L CA -0.849 53.992 54.840 0.002 0.000 0.818 26 L CB 1.699 43.754 42.059 -0.006 0.000 1.316 26 L HN 0.319 nan 8.230 nan 0.000 0.432 27 T N -3.607 110.919 114.554 -0.046 0.000 2.828 27 T HA 0.081 4.432 4.350 0.001 0.000 0.290 27 T C 0.840 175.505 174.700 -0.058 0.000 1.019 27 T CA -0.466 61.608 62.100 -0.043 0.000 1.031 27 T CB 1.321 70.175 68.868 -0.023 0.000 1.001 27 T HN 0.767 nan 8.240 nan 0.000 0.531 28 E N 0.231 120.405 120.200 -0.043 0.000 2.058 28 E HA -0.253 4.098 4.350 0.001 0.000 0.194 28 E C 2.007 178.557 176.600 -0.085 0.000 0.997 28 E CA 1.547 57.916 56.400 -0.052 0.000 0.801 28 E CB -0.111 29.572 29.700 -0.028 0.000 0.746 28 E HN 0.886 nan 8.360 nan 0.000 0.450 29 E N 0.538 120.694 120.200 -0.074 0.000 2.065 29 E HA -0.277 4.074 4.350 0.001 0.000 0.201 29 E C 1.956 178.362 176.600 -0.324 0.000 1.016 29 E CA 1.767 58.098 56.400 -0.115 0.000 0.818 29 E CB 0.027 29.724 29.700 -0.006 0.000 0.749 29 E HN 0.167 nan 8.360 nan 0.000 0.453 30 K N -0.074 120.128 120.400 -0.330 0.000 2.148 30 K HA -0.080 4.240 4.320 0.001 0.000 0.204 30 K C 2.230 178.635 176.600 -0.324 0.000 1.050 30 K CA 1.104 57.114 56.287 -0.461 0.000 0.942 30 K CB -0.045 32.303 32.500 -0.253 0.000 0.724 30 K HN 0.284 nan 8.250 nan 0.000 0.446 31 I N 1.244 121.695 120.570 -0.198 0.000 2.286 31 I HA -0.254 3.916 4.170 0.001 0.000 0.245 31 I C 2.139 178.170 176.117 -0.143 0.000 1.104 31 I CA 1.233 62.452 61.300 -0.135 0.000 1.397 31 I CB -0.143 37.806 38.000 -0.085 0.000 1.072 31 I HN 0.102 nan 8.210 nan 0.000 0.417 32 K N 1.042 121.348 120.400 -0.156 0.000 2.026 32 K HA -0.166 4.154 4.320 0.001 0.000 0.208 32 K C 2.300 178.792 176.600 -0.180 0.000 1.048 32 K CA 1.555 57.763 56.287 -0.131 0.000 0.929 32 K CB -0.321 32.117 32.500 -0.104 0.000 0.713 32 K HN 0.293 nan 8.250 nan 0.000 0.439 33 A N 1.837 124.455 122.820 -0.337 0.000 1.873 33 A HA -0.198 4.123 4.320 0.001 0.000 0.218 33 A C 2.199 179.622 177.584 -0.268 0.000 1.193 33 A CA 1.530 53.288 52.037 -0.464 0.000 0.629 33 A CB -0.856 17.459 19.000 -1.141 0.000 0.826 33 A HN 0.173 nan 8.150 nan 0.000 0.447 34 L N -0.745 120.335 121.223 -0.238 0.000 2.017 34 L HA -0.175 4.166 4.340 0.001 0.000 0.208 34 L C 2.562 179.405 176.870 -0.044 0.000 1.073 34 L CA 1.264 56.034 54.840 -0.117 0.000 0.745 34 L CB -0.747 41.263 42.059 -0.082 0.000 0.894 34 L HN 0.255 nan 8.230 nan 0.000 0.432 35 V N 0.122 120.015 119.914 -0.035 0.000 2.324 35 V HA -0.350 3.770 4.120 0.001 0.000 0.250 35 V C 2.556 178.647 176.094 -0.005 0.000 1.060 35 V CA 2.226 64.532 62.300 0.010 0.000 1.042 35 V CB -0.477 31.340 31.823 -0.010 0.000 0.650 35 V HN 0.541 nan 8.190 nan 0.000 0.450 36 E N -0.283 119.895 120.200 -0.036 0.000 2.072 36 E HA -0.173 4.178 4.350 0.001 0.000 0.190 36 E C 2.257 178.836 176.600 -0.035 0.000 0.982 36 E CA 1.311 57.694 56.400 -0.028 0.000 0.803 36 E CB -0.094 29.593 29.700 -0.023 0.000 0.755 36 E HN 0.616 nan 8.360 nan 0.000 0.453 37 I N 0.702 121.246 120.570 -0.044 0.000 2.179 37 I HA -0.343 3.828 4.170 0.001 0.000 0.242 37 I C 2.604 178.658 176.117 -0.106 0.000 1.088 37 I CA 0.875 62.141 61.300 -0.056 0.000 1.357 37 I CB -0.341 37.630 38.000 -0.048 0.000 1.051 37 I HN 0.337 nan 8.210 nan 0.000 0.409 38 C N 0.094 119.328 119.300 -0.109 0.000 2.446 38 C HA -0.145 4.315 4.460 0.001 0.000 0.277 38 C C 3.004 177.859 174.990 -0.225 0.000 1.275 38 C CA 1.268 60.144 59.018 -0.236 0.000 1.727 38 C CB -1.106 26.519 27.740 -0.191 0.000 2.010 38 C HN 0.496 nan 8.230 nan 0.000 0.486 39 T N 1.294 115.802 114.554 -0.076 0.000 2.699 39 T HA -0.229 4.122 4.350 0.001 0.000 0.268 39 T C 1.708 176.359 174.700 -0.082 0.000 1.036 39 T CA 2.158 64.233 62.100 -0.041 0.000 1.147 39 T CB -0.384 68.481 68.868 -0.006 0.000 0.862 39 T HN 0.854 nan 8.240 nan 0.000 0.446 40 E N 0.340 120.484 120.200 -0.094 0.000 2.112 40 E HA -0.003 4.348 4.350 0.001 0.000 0.190 40 E C 2.228 178.742 176.600 -0.144 0.000 0.979 40 E CA 0.640 56.983 56.400 -0.095 0.000 0.814 40 E CB -0.406 29.250 29.700 -0.074 0.000 0.762 40 E HN 0.413 nan 8.360 nan 0.000 0.460 41 M N 1.043 120.519 119.600 -0.207 0.000 2.149 41 M HA -0.167 4.313 4.480 0.001 0.000 0.261 41 M C 2.424 178.564 176.300 -0.266 0.000 1.064 41 M CA 1.703 56.833 55.300 -0.284 0.000 1.102 41 M CB -0.132 32.244 32.600 -0.374 0.000 1.369 41 M HN 0.239 nan 8.290 nan 0.000 0.408 42 E N 0.563 120.607 120.200 -0.259 0.000 2.072 42 E HA -0.200 4.150 4.350 0.001 0.000 0.191 42 E C 1.759 178.290 176.600 -0.115 0.000 0.985 42 E CA 1.133 57.417 56.400 -0.193 0.000 0.801 42 E CB 0.128 29.747 29.700 -0.136 0.000 0.750 42 E HN 0.432 nan 8.360 nan 0.000 0.452 43 K N 0.260 120.601 120.400 -0.098 0.000 2.152 43 K HA -0.146 4.175 4.320 0.001 0.000 0.206 43 K C 1.394 177.955 176.600 -0.066 0.000 1.048 43 K CA 1.321 57.569 56.287 -0.066 0.000 0.933 43 K CB 0.010 32.477 32.500 -0.056 0.000 0.721 43 K HN 0.214 nan 8.250 nan 0.000 0.447 44 E N -0.467 119.678 120.200 -0.092 0.000 2.419 44 E HA 0.066 4.416 4.350 0.001 0.000 0.190 44 E C 0.665 177.220 176.600 -0.075 0.000 1.040 44 E CA 0.142 56.494 56.400 -0.080 0.000 0.900 44 E CB 0.606 30.245 29.700 -0.102 0.000 1.054 44 E HN 0.435 nan 8.360 nan 0.000 0.462 45 G N 2.364 111.117 108.800 -0.079 0.000 2.205 45 G HA2 -0.411 3.550 3.960 0.001 0.000 0.269 45 G HA3 -0.411 3.550 3.960 0.001 0.000 0.269 45 G C 1.005 175.864 174.900 -0.069 0.000 0.977 45 G CA 1.179 46.243 45.100 -0.060 0.000 0.652 45 G HN 0.313 nan 8.290 nan 0.000 0.539 46 K N -0.270 120.053 120.400 -0.128 0.000 2.057 46 K HA 0.126 4.447 4.320 0.001 0.000 0.207 46 K C 1.577 178.075 176.600 -0.170 0.000 1.049 46 K CA 1.524 57.729 56.287 -0.137 0.000 0.931 46 K CB -0.051 32.250 32.500 -0.331 0.000 0.714 46 K HN 0.815 nan 8.250 nan 0.000 0.440 47 I N -2.300 118.098 120.570 -0.286 0.000 2.892 47 I HA 0.398 4.569 4.170 0.001 0.000 0.306 47 I C -0.889 175.106 176.117 -0.203 0.000 1.078 47 I CA -1.072 60.027 61.300 -0.336 0.000 1.032 47 I CB 2.478 40.123 38.000 -0.591 0.000 1.229 47 I HN -0.162 nan 8.210 nan 0.000 0.435 48 S N 1.936 117.579 115.700 -0.095 0.000 2.546 48 S HA 0.501 4.971 4.470 0.001 0.000 0.272 48 S C -0.828 173.826 174.600 0.089 0.000 1.140 48 S CA -1.138 57.064 58.200 0.003 0.000 0.920 48 S CB 1.600 64.793 63.200 -0.013 0.000 1.083 48 S HN 0.713 nan 8.310 nan 0.000 0.476 49 K N 1.755 122.233 120.400 0.131 0.000 2.469 49 K HA 0.311 4.632 4.320 0.001 0.000 0.274 49 K C 0.008 176.565 176.600 -0.072 0.000 0.983 49 K CA 0.217 56.501 56.287 -0.005 0.000 0.974 49 K CB 0.050 32.508 32.500 -0.071 0.000 0.913 49 K HN 0.750 nan 8.250 nan 0.000 0.493 50 I N -2.142 118.345 120.570 -0.139 0.000 2.828 50 I HA 0.524 4.695 4.170 0.001 0.000 0.302 50 I C 0.259 176.302 176.117 -0.124 0.000 1.101 50 I CA -1.169 60.062 61.300 -0.115 0.000 1.031 50 I CB 2.027 39.959 38.000 -0.113 0.000 1.231 50 I HN 0.556 nan 8.210 nan 0.000 0.427 51 G N 2.354 111.096 108.800 -0.097 0.000 2.525 51 G HA2 0.499 4.459 3.960 0.001 0.000 0.287 51 G HA3 0.499 4.459 3.960 0.001 0.000 0.287 51 G C -1.653 173.190 174.900 -0.096 0.000 1.350 51 G CA -1.138 43.906 45.100 -0.092 0.000 1.039 51 G HN 0.615 nan 8.290 nan 0.000 0.513 52 P HA -0.009 nan 4.420 nan 0.000 0.233 52 P C 0.764 178.008 177.300 -0.093 0.000 1.167 52 P CA 0.842 63.888 63.100 -0.089 0.000 0.770 52 P CB 0.211 31.866 31.700 -0.076 0.000 0.837 53 E N -0.105 120.044 120.200 -0.085 0.000 2.333 53 E HA -0.112 4.239 4.350 0.001 0.000 0.198 53 E C 1.116 177.647 176.600 -0.115 0.000 1.007 53 E CA 0.442 56.791 56.400 -0.086 0.000 0.845 53 E CB -0.787 28.872 29.700 -0.067 0.000 0.766 53 E HN 0.172 nan 8.360 nan 0.000 0.507 54 N N 1.385 120.013 118.700 -0.120 0.000 2.462 54 N HA 0.065 4.806 4.740 0.001 0.000 0.242 54 N C -1.704 173.678 175.510 -0.213 0.000 1.010 54 N CA -1.855 51.105 53.050 -0.151 0.000 0.939 54 N CB 1.128 39.569 38.487 -0.077 0.000 1.127 54 N HN -0.080 nan 8.380 nan 0.000 0.509 55 P HA 0.005 nan 4.420 nan 0.000 0.230 55 P C -0.110 176.991 177.300 -0.331 0.000 1.168 55 P CA 0.448 63.324 63.100 -0.373 0.000 0.793 55 P CB 0.215 31.658 31.700 -0.429 0.000 0.851 56 Y N 1.187 121.498 120.300 0.019 0.000 2.335 56 Y HA 0.377 4.928 4.550 0.001 0.000 0.348 56 Y C 1.209 177.130 175.900 0.036 0.000 1.280 56 Y CA 0.090 58.220 58.100 0.049 0.000 1.504 56 Y CB -0.201 38.318 38.460 0.098 0.000 1.366 56 Y HN -0.022 nan 8.280 nan 0.000 0.621 57 N N -1.635 117.212 118.700 0.245 0.000 3.043 57 N HA 0.456 5.196 4.740 0.001 0.000 0.243 57 N C -1.905 173.697 175.510 0.152 0.000 1.347 57 N CA -0.505 52.638 53.050 0.155 0.000 0.896 57 N CB 1.758 40.290 38.487 0.076 0.000 1.501 57 N HN 0.584 nan 8.380 nan 0.000 0.504 58 T N 1.765 116.396 114.554 0.128 0.000 2.933 58 T HA 0.576 4.927 4.350 0.001 0.000 0.305 58 T C -2.890 171.782 174.700 -0.047 0.000 1.092 58 T CA -0.783 61.355 62.100 0.063 0.000 1.008 58 T CB 2.164 71.060 68.868 0.047 0.000 1.102 58 T HN 0.286 nan 8.240 nan 0.000 0.469 59 P HA 0.400 nan 4.420 nan 0.000 0.275 59 P C -1.034 176.039 177.300 -0.378 0.000 1.228 59 P CA -0.446 62.385 63.100 -0.449 0.000 0.786 59 P CB 0.647 31.966 31.700 -0.635 0.000 0.927 60 V N 0.588 120.245 119.914 -0.427 0.000 3.049 60 V HA 0.910 5.030 4.120 0.001 0.000 0.309 60 V C -1.154 174.933 176.094 -0.012 0.000 1.148 60 V CA -0.861 61.318 62.300 -0.202 0.000 0.990 60 V CB 1.821 33.492 31.823 -0.253 0.000 1.039 60 V HN 0.556 nan 8.190 nan 0.000 0.430 61 F N 0.405 120.225 119.950 -0.218 0.000 2.831 61 F HA 1.033 5.561 4.527 0.001 0.000 0.318 61 F C -0.470 175.291 175.800 -0.064 0.000 1.174 61 F CA -1.151 56.786 58.000 -0.105 0.000 0.918 61 F CB 0.779 39.822 39.000 0.071 0.000 1.364 61 F HN 1.007 nan 8.300 nan 0.000 0.475 62 A N 1.030 123.866 122.820 0.026 0.000 2.355 62 A HA 0.931 5.251 4.320 0.001 0.000 0.324 62 A C -0.734 176.987 177.584 0.228 0.000 1.117 62 A CA -0.635 51.405 52.037 0.004 0.000 0.785 62 A CB 1.052 19.961 19.000 -0.152 0.000 1.254 62 A HN 1.173 nan 8.150 nan 0.000 0.453 63 I N -1.960 118.763 120.570 0.255 0.000 3.322 63 I HA 0.734 4.904 4.170 0.001 0.000 0.313 63 I C -1.131 175.063 176.117 0.128 0.000 1.129 63 I CA -1.248 60.181 61.300 0.215 0.000 0.963 63 I CB 2.261 40.309 38.000 0.080 0.000 1.273 63 I HN 0.282 nan 8.210 nan 0.000 0.473 64 K N 2.083 122.448 120.400 -0.059 0.000 2.613 64 K HA 0.444 4.765 4.320 0.001 0.000 0.248 64 K C -0.989 175.529 176.600 -0.136 0.000 0.959 64 K CA -0.864 55.296 56.287 -0.212 0.000 0.855 64 K CB 2.088 34.349 32.500 -0.398 0.000 1.143 64 K HN 0.485 nan 8.250 nan 0.000 0.437 65 K N 1.102 121.432 120.400 -0.116 0.000 2.274 65 K HA -0.033 4.288 4.320 0.001 0.000 0.255 65 K C 0.184 176.721 176.600 -0.104 0.000 1.005 65 K CA -0.014 56.209 56.287 -0.107 0.000 0.864 65 K CB 0.197 32.642 32.500 -0.092 0.000 1.013 65 K HN 0.216 nan 8.250 nan 0.000 0.519 66 K N 2.026 122.369 120.400 -0.095 0.000 2.440 66 K HA -0.118 4.203 4.320 0.001 0.000 0.275 66 K C -0.993 175.568 176.600 -0.066 0.000 1.082 66 K CA 0.852 57.094 56.287 -0.074 0.000 1.135 66 K CB -0.928 31.535 32.500 -0.062 0.000 0.864 66 K HN 0.597 nan 8.250 nan 0.000 0.479 67 D N 1.965 122.327 120.400 -0.062 0.000 2.702 67 D HA -0.207 4.434 4.640 0.001 0.000 0.233 67 D C -1.027 175.230 176.300 -0.071 0.000 1.164 67 D CA 1.389 55.354 54.000 -0.059 0.000 0.638 67 D CB -0.654 40.122 40.800 -0.039 0.000 1.041 67 D HN 0.445 nan 8.370 nan 0.000 0.422 68 S N -1.513 114.129 115.700 -0.097 0.000 2.600 68 S HA 0.577 5.048 4.470 0.001 0.000 0.300 68 S C 0.955 175.460 174.600 -0.158 0.000 1.087 68 S CA -0.690 57.445 58.200 -0.107 0.000 0.965 68 S CB 2.212 65.352 63.200 -0.101 0.000 1.089 68 S HN 0.156 nan 8.310 nan 0.000 0.496 69 T N 0.678 115.138 114.554 -0.156 0.000 3.044 69 T HA 0.249 4.600 4.350 0.001 0.000 0.260 69 T C -0.230 174.307 174.700 -0.272 0.000 1.019 69 T CA 0.170 62.142 62.100 -0.215 0.000 0.921 69 T CB -0.125 68.660 68.868 -0.138 0.000 1.053 69 T HN 0.209 nan 8.240 nan 0.000 0.533 70 K N 1.096 121.379 120.400 -0.195 0.000 2.172 70 K HA 0.440 4.761 4.320 0.001 0.000 0.276 70 K C -0.843 175.666 176.600 -0.151 0.000 1.013 70 K CA -0.515 55.696 56.287 -0.127 0.000 0.913 70 K CB 0.525 33.006 32.500 -0.032 0.000 1.055 70 K HN 0.239 nan 8.250 nan 0.000 0.461 71 W N 1.688 122.975 121.300 -0.022 0.000 2.137 71 W HA 0.226 4.886 4.660 0.000 0.000 0.344 71 W C 0.588 177.084 176.519 -0.039 0.000 1.286 71 W CA -0.115 57.211 57.345 -0.031 0.000 1.240 71 W CB 0.508 29.950 29.460 -0.030 0.000 1.141 71 W HN 0.268 nan 8.180 nan 0.000 0.579 72 R N 2.815 123.462 120.500 0.245 0.000 2.476 72 R HA 0.208 4.549 4.340 0.001 0.000 0.305 72 R C -0.645 175.685 176.300 0.051 0.000 0.965 72 R CA -0.875 55.287 56.100 0.104 0.000 0.867 72 R CB 0.939 31.259 30.300 0.033 0.000 1.176 72 R HN 0.392 nan 8.270 nan 0.000 0.447 73 K N 4.318 124.723 120.400 0.008 0.000 2.368 73 K HA 0.163 4.483 4.320 0.001 0.000 0.282 73 K C -1.130 175.370 176.600 -0.167 0.000 1.035 73 K CA -0.275 55.955 56.287 -0.095 0.000 0.973 73 K CB 0.545 32.994 32.500 -0.086 0.000 0.957 73 K HN 0.429 nan 8.250 nan 0.000 0.474 74 L N 5.902 126.904 121.223 -0.369 0.000 2.343 74 L HA 0.300 4.640 4.340 0.001 0.000 0.278 74 L C -1.426 175.177 176.870 -0.445 0.000 0.996 74 L CA -0.583 53.975 54.840 -0.469 0.000 0.831 74 L CB 1.784 43.317 42.059 -0.876 0.000 1.232 74 L HN 0.366 nan 8.230 nan 0.000 0.413 75 V N 3.879 123.617 119.914 -0.294 0.000 2.370 75 V HA 0.272 4.393 4.120 0.001 0.000 0.279 75 V C -0.077 175.847 176.094 -0.283 0.000 1.029 75 V CA -0.692 61.340 62.300 -0.446 0.000 0.870 75 V CB 1.323 32.591 31.823 -0.926 0.000 0.984 75 V HN 0.672 nan 8.190 nan 0.000 0.451 76 D N 4.171 124.558 120.400 -0.022 0.000 2.498 76 D HA 0.107 4.747 4.640 0.001 0.000 0.229 76 D C 0.569 176.931 176.300 0.104 0.000 1.188 76 D CA -0.055 54.071 54.000 0.210 0.000 1.028 76 D CB -0.167 40.896 40.800 0.439 0.000 1.087 76 D HN 0.502 nan 8.370 nan 0.000 0.510 77 F N 1.478 121.552 119.950 0.207 0.000 2.725 77 F HA 0.136 4.664 4.527 0.001 0.000 0.303 77 F C 2.181 178.095 175.800 0.190 0.000 1.167 77 F CA -0.363 57.755 58.000 0.196 0.000 1.403 77 F CB 0.179 39.317 39.000 0.230 0.000 1.077 77 F HN 0.157 nan 8.300 nan 0.000 0.537 78 R N 0.284 120.968 120.500 0.307 0.000 2.096 78 R HA -0.243 4.098 4.340 0.001 0.000 0.240 78 R C 2.027 178.434 176.300 0.179 0.000 1.139 78 R CA 1.874 58.093 56.100 0.198 0.000 0.952 78 R CB -0.289 30.061 30.300 0.084 0.000 0.854 78 R HN 0.204 nan 8.270 nan 0.000 0.436 79 E N 0.761 121.071 120.200 0.182 0.000 2.028 79 E HA -0.150 4.200 4.350 0.001 0.000 0.191 79 E C 1.773 178.480 176.600 0.178 0.000 0.988 79 E CA 0.807 57.297 56.400 0.151 0.000 0.799 79 E CB -0.233 29.550 29.700 0.138 0.000 0.755 79 E HN 0.114 nan 8.360 nan 0.000 0.447 80 L N 1.002 122.381 121.223 0.259 0.000 2.079 80 L HA -0.168 4.173 4.340 0.001 0.000 0.210 80 L C 1.520 178.582 176.870 0.320 0.000 1.081 80 L CA 1.736 56.742 54.840 0.275 0.000 0.752 80 L CB -0.617 41.660 42.059 0.363 0.000 0.896 80 L HN 0.120 nan 8.230 nan 0.000 0.433 81 N N -0.012 118.883 118.700 0.325 0.000 2.188 81 N HA -0.173 4.568 4.740 0.001 0.000 0.184 81 N C 1.743 177.341 175.510 0.147 0.000 1.018 81 N CA 1.220 54.412 53.050 0.237 0.000 0.858 81 N CB -0.192 38.410 38.487 0.190 0.000 0.989 81 N HN 0.435 nan 8.380 nan 0.000 0.426 82 K N 0.452 120.927 120.400 0.125 0.000 2.283 82 K HA 0.047 4.368 4.320 0.001 0.000 0.202 82 K C 1.292 177.932 176.600 0.066 0.000 1.048 82 K CA 0.745 57.079 56.287 0.077 0.000 0.948 82 K CB 0.163 32.698 32.500 0.060 0.000 0.742 82 K HN 0.153 nan 8.250 nan 0.000 0.458 83 R N -0.298 120.254 120.500 0.086 0.000 2.397 83 R HA 0.100 4.441 4.340 0.001 0.000 0.241 83 R C -0.136 176.214 176.300 0.084 0.000 0.914 83 R CA 0.019 56.149 56.100 0.051 0.000 1.071 83 R CB 0.926 31.226 30.300 0.000 0.000 1.116 83 R HN -0.080 nan 8.270 nan 0.000 0.524 84 T N 2.313 116.960 114.554 0.155 0.000 2.794 84 T HA 0.006 4.357 4.350 0.001 0.000 0.296 84 T C 0.118 174.842 174.700 0.040 0.000 0.949 84 T CA -0.244 61.974 62.100 0.197 0.000 1.101 84 T CB 1.361 70.418 68.868 0.315 0.000 0.905 84 T HN 0.143 nan 8.240 nan 0.000 0.516 85 Q N 3.516 123.289 119.800 -0.045 0.000 2.450 85 Q HA -0.061 4.280 4.340 0.001 0.000 0.294 85 Q C -0.592 175.195 176.000 -0.355 0.000 1.129 85 Q CA 0.358 56.047 55.803 -0.190 0.000 0.970 85 Q CB 0.504 29.097 28.738 -0.242 0.000 1.294 85 Q HN 0.543 nan 8.270 nan 0.000 0.453 86 D N 1.450 121.673 120.400 -0.295 0.000 2.387 86 D HA 0.376 5.017 4.640 0.001 0.000 0.251 86 D C -0.463 175.566 176.300 -0.452 0.000 1.141 86 D CA 0.066 53.938 54.000 -0.214 0.000 0.987 86 D CB 0.397 41.160 40.800 -0.060 0.000 1.116 86 D HN 0.341 nan 8.370 nan 0.000 0.491 97 P HA 0.102 nan 4.420 nan 0.000 0.250 97 P C 0.549 177.511 177.300 -0.564 0.000 1.198 97 P CA 0.547 63.341 63.100 -0.510 0.000 1.118 97 P CB 0.210 31.673 31.700 -0.396 0.000 1.208 98 A N 3.392 126.044 122.820 -0.280 0.000 2.178 98 A HA -0.015 4.306 4.320 0.001 0.000 0.218 98 A C 2.147 179.629 177.584 -0.169 0.000 1.157 98 A CA 1.500 53.435 52.037 -0.170 0.000 0.689 98 A CB -0.735 18.226 19.000 -0.066 0.000 0.787 98 A HN 0.542 nan 8.150 nan 0.000 0.465 99 G N -0.964 107.730 108.800 -0.177 0.000 2.603 99 G HA2 0.056 4.016 3.960 0.001 0.000 0.214 99 G HA3 0.056 4.016 3.960 0.001 0.000 0.214 99 G C 1.382 176.183 174.900 -0.166 0.000 1.140 99 G CA 0.495 45.511 45.100 -0.140 0.000 0.800 99 G HN 0.417 nan 8.290 nan 0.000 0.533 100 L N 1.037 122.126 121.223 -0.224 0.000 2.043 100 L HA -0.162 4.178 4.340 0.001 0.000 0.212 100 L C 3.075 179.801 176.870 -0.241 0.000 1.075 100 L CA 2.265 56.974 54.840 -0.218 0.000 0.752 100 L CB -0.137 41.747 42.059 -0.292 0.000 0.891 100 L HN 0.406 nan 8.230 nan 0.000 0.432 101 K N -0.534 119.708 120.400 -0.264 0.000 2.280 101 K HA -0.189 4.132 4.320 0.001 0.000 0.202 101 K C 1.702 178.120 176.600 -0.302 0.000 1.047 101 K CA 1.382 57.478 56.287 -0.319 0.000 0.942 101 K CB -0.182 32.155 32.500 -0.271 0.000 0.739 101 K HN 0.326 nan 8.250 nan 0.000 0.457 102 K N 0.708 120.981 120.400 -0.212 0.000 2.361 102 K HA 0.081 4.402 4.320 0.001 0.000 0.196 102 K C 0.018 176.525 176.600 -0.155 0.000 1.039 102 K CA 0.029 56.218 56.287 -0.163 0.000 1.001 102 K CB 0.217 32.650 32.500 -0.111 0.000 0.795 102 K HN -0.017 nan 8.250 nan 0.000 0.495 103 K N 1.813 122.117 120.400 -0.161 0.000 2.469 103 K HA -0.063 4.258 4.320 0.001 0.000 0.274 103 K C 0.819 177.349 176.600 -0.116 0.000 0.983 103 K CA 0.455 56.672 56.287 -0.116 0.000 0.974 103 K CB 0.641 33.083 32.500 -0.097 0.000 0.913 103 K HN -0.005 nan 8.250 nan 0.000 0.493 104 K N 0.332 120.701 120.400 -0.053 0.000 2.217 104 K HA -0.024 4.297 4.320 0.001 0.000 0.202 104 K C -0.388 176.272 176.600 0.099 0.000 1.051 104 K CA 0.772 57.053 56.287 -0.010 0.000 0.952 104 K CB 0.384 32.882 32.500 -0.003 0.000 0.736 104 K HN 0.453 nan 8.250 nan 0.000 0.453 105 S N 0.164 115.910 115.700 0.077 0.000 2.652 105 S HA 0.290 4.761 4.470 0.001 0.000 0.273 105 S C -1.371 173.229 174.600 0.000 0.000 1.172 105 S CA -0.939 57.326 58.200 0.109 0.000 1.009 105 S CB 2.117 65.444 63.200 0.211 0.000 1.094 105 S HN -0.067 nan 8.310 nan 0.000 0.471 106 V N 2.813 122.692 119.914 -0.058 0.000 2.513 106 V HA 0.672 4.793 4.120 0.001 0.000 0.299 106 V C 0.012 176.113 176.094 0.011 0.000 1.035 106 V CA -0.439 61.864 62.300 0.004 0.000 0.889 106 V CB 2.097 33.939 31.823 0.031 0.000 0.988 106 V HN 0.860 nan 8.190 nan 0.000 0.440 107 T N 3.437 118.013 114.554 0.037 0.000 2.856 107 T HA 0.529 4.880 4.350 0.001 0.000 0.283 107 T C -0.434 174.260 174.700 -0.011 0.000 1.008 107 T CA -0.418 61.687 62.100 0.007 0.000 0.997 107 T CB 1.804 70.664 68.868 -0.014 0.000 0.992 107 T HN 0.341 nan 8.240 nan 0.000 0.454 108 V N 4.734 124.619 119.914 -0.047 0.000 2.348 108 V HA 0.372 4.493 4.120 0.001 0.000 0.270 108 V C -0.249 175.742 176.094 -0.171 0.000 1.037 108 V CA -0.583 61.606 62.300 -0.186 0.000 0.872 108 V CB 0.417 32.181 31.823 -0.098 0.000 1.002 108 V HN 0.675 nan 8.190 nan 0.000 0.464 109 L N 4.112 125.206 121.223 -0.215 0.000 2.280 109 L HA 0.452 4.793 4.340 0.001 0.000 0.287 109 L C 0.072 176.843 176.870 -0.165 0.000 1.023 109 L CA -0.625 54.120 54.840 -0.159 0.000 0.819 109 L CB 1.563 43.536 42.059 -0.143 0.000 1.212 109 L HN 0.519 nan 8.230 nan 0.000 0.420 110 D N 3.572 123.893 120.400 -0.132 0.000 2.357 110 D HA 0.059 4.700 4.640 0.001 0.000 0.265 110 D C 0.573 176.785 176.300 -0.147 0.000 1.334 110 D CA -0.108 53.818 54.000 -0.124 0.000 0.984 110 D CB 1.048 41.788 40.800 -0.099 0.000 1.077 110 D HN 0.297 nan 8.370 nan 0.000 0.514 111 V N 2.120 121.924 119.914 -0.184 0.000 3.039 111 V HA 0.461 4.581 4.120 0.001 0.000 0.369 111 V C 1.562 177.409 176.094 -0.411 0.000 1.344 111 V CA 0.059 62.208 62.300 -0.252 0.000 1.270 111 V CB 0.309 31.994 31.823 -0.230 0.000 1.284 111 V HN 0.387 nan 8.190 nan 0.000 0.518 112 G N 0.725 109.332 108.800 -0.322 0.000 2.484 112 G HA2 -0.116 3.845 3.960 0.001 0.000 0.218 112 G HA3 -0.116 3.845 3.960 0.001 0.000 0.218 112 G C 0.867 175.431 174.900 -0.561 0.000 1.130 112 G CA 0.875 45.745 45.100 -0.382 0.000 0.784 112 G HN 0.565 nan 8.290 nan 0.000 0.543 113 D N 1.293 121.442 120.400 -0.420 0.000 2.218 113 D HA 0.010 4.651 4.640 0.001 0.000 0.204 113 D C 2.666 178.690 176.300 -0.459 0.000 0.976 113 D CA 0.941 54.722 54.000 -0.366 0.000 0.853 113 D CB -0.342 40.415 40.800 -0.072 0.000 0.939 113 D HN 0.301 nan 8.370 nan 0.000 0.481 114 A N 0.568 123.020 122.820 -0.615 0.000 1.892 114 A HA -0.271 4.049 4.320 0.001 0.000 0.218 114 A C 1.788 178.897 177.584 -0.791 0.000 1.188 114 A CA 1.294 52.894 52.037 -0.728 0.000 0.631 114 A CB -1.233 17.100 19.000 -1.112 0.000 0.822 114 A HN 0.232 nan 8.150 nan 0.000 0.447 115 Y N -0.864 118.949 120.300 -0.810 0.000 2.228 115 Y HA -0.247 4.304 4.550 0.001 0.000 0.285 115 Y C 2.062 177.812 175.900 -0.251 0.000 1.178 115 Y CA 1.108 58.853 58.100 -0.592 0.000 1.202 115 Y CB -1.098 37.039 38.460 -0.538 0.000 0.974 115 Y HN 0.357 nan 8.280 nan 0.000 0.527 116 F N -0.225 119.751 119.950 0.044 0.000 2.293 116 F HA -0.182 4.346 4.527 0.001 0.000 0.300 116 F C 2.611 178.452 175.800 0.067 0.000 1.086 116 F CA 1.006 59.054 58.000 0.081 0.000 1.375 116 F CB -1.408 37.632 39.000 0.065 0.000 1.045 116 F HN 0.099 nan 8.300 nan 0.000 0.516 117 S N -0.664 115.154 115.700 0.196 0.000 2.447 117 S HA -0.016 4.454 4.470 0.001 0.000 0.233 117 S C 0.711 175.416 174.600 0.174 0.000 1.006 117 S CA 0.275 58.571 58.200 0.160 0.000 0.957 117 S CB -0.939 62.338 63.200 0.128 0.000 0.773 117 S HN -0.034 nan 8.310 nan 0.000 0.507 118 V N 4.549 124.581 119.914 0.197 0.000 2.481 118 V HA 0.456 4.577 4.120 0.001 0.000 0.286 118 V C -2.163 174.046 176.094 0.191 0.000 1.042 118 V CA -2.292 60.133 62.300 0.208 0.000 0.928 118 V CB 1.296 33.282 31.823 0.273 0.000 0.986 118 V HN 0.279 nan 8.190 nan 0.000 0.462 119 P HA 0.307 nan 4.420 nan 0.000 0.277 119 P C -0.939 176.450 177.300 0.149 0.000 1.240 119 P CA -0.469 62.719 63.100 0.146 0.000 0.798 119 P CB 1.684 33.453 31.700 0.115 0.000 0.979 120 L N 1.866 123.176 121.223 0.146 0.000 2.309 120 L HA 0.444 4.784 4.340 0.001 0.000 0.282 120 L C 0.002 176.951 176.870 0.132 0.000 1.036 120 L CA -0.584 54.339 54.840 0.139 0.000 0.806 120 L CB 0.655 42.783 42.059 0.115 0.000 1.220 120 L HN 0.234 nan 8.230 nan 0.000 0.429 121 D N 3.036 123.521 120.400 0.141 0.000 2.752 121 D HA -0.148 4.493 4.640 0.001 0.000 0.225 121 D C 1.141 177.523 176.300 0.136 0.000 1.104 121 D CA 0.972 55.056 54.000 0.141 0.000 0.832 121 D CB 0.887 41.789 40.800 0.170 0.000 1.161 121 D HN 0.766 nan 8.370 nan 0.000 0.505 122 E N 2.645 122.903 120.200 0.095 0.000 2.204 122 E HA -0.235 4.116 4.350 0.001 0.000 0.195 122 E C 0.551 177.177 176.600 0.042 0.000 0.990 122 E CA 1.269 57.707 56.400 0.064 0.000 0.821 122 E CB -0.205 29.522 29.700 0.045 0.000 0.750 122 E HN 0.559 nan 8.360 nan 0.000 0.477 123 D N 0.062 120.503 120.400 0.068 0.000 2.269 123 D HA -0.038 4.602 4.640 0.001 0.000 0.208 123 D C 1.317 177.611 176.300 -0.010 0.000 0.963 123 D CA 0.631 54.651 54.000 0.032 0.000 0.864 123 D CB -0.245 40.600 40.800 0.075 0.000 0.936 123 D HN 0.198 nan 8.370 nan 0.000 0.505 124 F N 1.172 121.090 119.950 -0.052 0.000 2.569 124 F HA 0.159 4.687 4.527 0.001 0.000 0.295 124 F C 1.824 177.520 175.800 -0.174 0.000 1.115 124 F CA 0.311 58.279 58.000 -0.054 0.000 1.450 124 F CB 0.197 39.225 39.000 0.046 0.000 1.107 124 F HN -0.259 nan 8.300 nan 0.000 0.563 125 R N 1.095 121.563 120.500 -0.053 0.000 2.119 125 R HA -0.255 4.086 4.340 0.001 0.000 0.246 125 R C 2.184 178.371 176.300 -0.188 0.000 1.146 125 R CA 2.203 58.263 56.100 -0.067 0.000 0.962 125 R CB -0.743 29.562 30.300 0.008 0.000 0.863 125 R HN 0.391 nan 8.270 nan 0.000 0.442 126 K N -0.155 120.048 120.400 -0.329 0.000 2.218 126 K HA -0.187 4.134 4.320 0.001 0.000 0.205 126 K C 1.252 177.705 176.600 -0.244 0.000 1.046 126 K CA 1.664 57.800 56.287 -0.253 0.000 0.933 126 K CB -0.359 31.993 32.500 -0.247 0.000 0.728 126 K HN 0.218 nan 8.250 nan 0.000 0.454 127 Y N 2.427 122.441 120.300 -0.477 0.000 2.571 127 Y HA -0.036 4.514 4.550 0.001 0.000 0.294 127 Y C 2.148 177.894 175.900 -0.258 0.000 1.141 127 Y CA 1.011 58.721 58.100 -0.650 0.000 1.308 127 Y CB -0.570 37.219 38.460 -1.118 0.000 1.002 127 Y HN 0.316 nan 8.280 nan 0.000 0.551 128 T N -2.418 112.139 114.554 0.006 0.000 3.188 128 T HA 0.493 4.844 4.350 0.001 0.000 0.250 128 T C 0.851 175.799 174.700 0.413 0.000 1.077 128 T CA 0.017 62.280 62.100 0.271 0.000 0.967 128 T CB -0.622 68.406 68.868 0.267 0.000 1.006 128 T HN 0.192 nan 8.240 nan 0.000 0.552 129 A N 1.865 124.833 122.820 0.247 0.000 2.540 129 A HA 0.536 4.856 4.320 0.001 0.000 0.239 129 A C -0.061 177.673 177.584 0.249 0.000 1.061 129 A CA -0.408 51.728 52.037 0.166 0.000 0.758 129 A CB -0.512 18.556 19.000 0.113 0.000 0.991 129 A HN 0.798 nan 8.150 nan 0.000 0.502 130 F N -0.685 119.327 119.950 0.103 0.000 2.645 130 F HA 0.797 5.324 4.527 0.001 0.000 0.310 130 F C -0.405 175.400 175.800 0.009 0.000 1.102 130 F CA -0.810 57.215 58.000 0.041 0.000 0.952 130 F CB 1.312 40.332 39.000 0.034 0.000 1.326 130 F HN 0.362 nan 8.300 nan 0.000 0.456 131 T N 2.878 117.530 114.554 0.163 0.000 2.841 131 T HA 0.606 4.956 4.350 0.001 0.000 0.283 131 T C -0.519 174.236 174.700 0.092 0.000 1.000 131 T CA -0.473 61.640 62.100 0.022 0.000 0.977 131 T CB 1.655 70.497 68.868 -0.044 0.000 0.979 131 T HN 0.593 nan 8.240 nan 0.000 0.446 132 I N 5.292 125.887 120.570 0.042 0.000 2.307 132 I HA 0.292 4.463 4.170 0.001 0.000 0.289 132 I C -1.864 174.236 176.117 -0.029 0.000 1.021 132 I CA -2.365 58.960 61.300 0.041 0.000 1.224 132 I CB 1.496 39.543 38.000 0.078 0.000 1.376 132 I HN 0.334 nan 8.210 nan 0.000 0.470 133 P HA 0.113 nan 4.420 nan 0.000 0.274 133 P C -0.729 176.544 177.300 -0.044 0.000 1.256 133 P CA -0.307 62.767 63.100 -0.044 0.000 0.795 133 P CB 1.033 32.709 31.700 -0.040 0.000 1.038 134 S N -0.154 115.521 115.700 -0.043 0.000 2.500 134 S HA 0.488 4.959 4.470 0.001 0.000 0.301 134 S C 0.253 174.832 174.600 -0.035 0.000 1.092 134 S CA -1.002 57.173 58.200 -0.041 0.000 1.030 134 S CB 0.438 63.612 63.200 -0.044 0.000 1.031 134 S HN 0.291 nan 8.310 nan 0.000 0.483 135 I N 2.758 123.308 120.570 -0.033 0.000 2.845 135 I HA -0.045 4.126 4.170 0.001 0.000 0.296 135 I C 1.173 177.275 176.117 -0.025 0.000 1.216 135 I CA 0.458 61.741 61.300 -0.028 0.000 1.438 135 I CB -0.439 37.546 38.000 -0.026 0.000 1.342 135 I HN 1.000 nan 8.210 nan 0.000 0.577 136 N N 4.585 123.272 118.700 -0.022 0.000 2.681 136 N HA -0.263 4.478 4.740 0.001 0.000 0.250 136 N C 0.241 175.738 175.510 -0.021 0.000 1.133 136 N CA 1.149 54.187 53.050 -0.019 0.000 0.732 136 N CB -0.869 37.608 38.487 -0.017 0.000 1.107 136 N HN 0.800 nan 8.380 nan 0.000 0.559 137 N N -1.244 117.441 118.700 -0.024 0.000 2.681 137 N HA -0.238 4.503 4.740 0.001 0.000 0.250 137 N C 0.308 175.801 175.510 -0.028 0.000 1.133 137 N CA 1.379 54.413 53.050 -0.027 0.000 0.732 137 N CB -1.163 37.310 38.487 -0.023 0.000 1.107 137 N HN 0.727 nan 8.380 nan 0.000 0.559 138 E N -0.453 119.730 120.200 -0.028 0.000 2.333 138 E HA -0.096 4.254 4.350 0.001 0.000 0.198 138 E C 0.912 177.493 176.600 -0.032 0.000 1.007 138 E CA 1.368 57.752 56.400 -0.027 0.000 0.845 138 E CB 0.064 29.749 29.700 -0.025 0.000 0.766 138 E HN 0.691 nan 8.360 nan 0.000 0.507 139 T N -3.581 110.951 114.554 -0.038 0.000 2.896 139 T HA 0.304 4.654 4.350 0.001 0.000 0.297 139 T C -2.563 172.105 174.700 -0.053 0.000 1.108 139 T CA -1.887 60.186 62.100 -0.046 0.000 1.004 139 T CB 1.803 70.641 68.868 -0.050 0.000 1.159 139 T HN -0.338 nan 8.240 nan 0.000 0.499 140 P HA 0.225 nan 4.420 nan 0.000 0.236 140 P C 0.807 178.055 177.300 -0.085 0.000 1.172 140 P CA 1.234 64.293 63.100 -0.069 0.000 0.759 140 P CB -0.605 31.051 31.700 -0.073 0.000 0.843 141 G N 0.103 108.849 108.800 -0.089 0.000 2.731 141 G HA2 -0.202 3.759 3.960 0.001 0.000 0.686 141 G HA3 -0.202 3.759 3.960 0.001 0.000 0.686 141 G C -0.635 174.168 174.900 -0.162 0.000 1.395 141 G CA -0.902 44.134 45.100 -0.106 0.000 0.870 141 G HN 0.133 nan 8.290 nan 0.000 0.591 142 I N 2.132 122.579 120.570 -0.204 0.000 2.331 142 I HA 0.462 4.632 4.170 0.001 0.000 0.292 142 I C 0.887 176.696 176.117 -0.513 0.000 0.998 142 I CA -0.509 60.570 61.300 -0.369 0.000 1.267 142 I CB 1.284 39.042 38.000 -0.404 0.000 1.386 142 I HN 0.348 nan 8.210 nan 0.000 0.476 143 R N 5.856 126.009 120.500 -0.578 0.000 2.393 143 R HA 0.589 4.929 4.340 0.001 0.000 0.310 143 R C -1.331 174.537 176.300 -0.721 0.000 0.968 143 R CA -0.784 54.986 56.100 -0.550 0.000 0.867 143 R CB 1.748 31.856 30.300 -0.320 0.000 1.124 143 R HN 0.446 nan 8.270 nan 0.000 0.450 144 Y N 0.127 120.047 120.300 -0.632 0.000 2.698 144 Y HA 0.345 4.895 4.550 0.001 0.000 0.332 144 Y C -0.126 175.395 175.900 -0.631 0.000 1.119 144 Y CA -0.951 56.746 58.100 -0.671 0.000 1.109 144 Y CB 1.811 39.726 38.460 -0.908 0.000 1.308 144 Y HN 0.430 nan 8.280 nan 0.000 0.499 145 Q N -0.507 119.193 119.800 -0.166 0.000 2.352 145 Q HA 0.447 4.788 4.340 0.001 0.000 0.270 145 Q C -2.207 173.847 176.000 0.091 0.000 1.006 145 Q CA -0.978 54.835 55.803 0.016 0.000 0.880 145 Q CB 1.464 30.208 28.738 0.011 0.000 1.392 145 Q HN 0.570 nan 8.270 nan 0.000 0.401 146 Y N 1.757 122.164 120.300 0.178 0.000 2.457 146 Y HA 0.108 4.659 4.550 0.001 0.000 0.341 146 Y C 0.669 176.618 175.900 0.082 0.000 1.240 146 Y CA 0.777 58.971 58.100 0.156 0.000 1.437 146 Y CB 0.857 39.437 38.460 0.200 0.000 1.328 146 Y HN 0.807 nan 8.280 nan 0.000 0.588 147 N N -0.451 118.382 118.700 0.221 0.000 2.171 147 N HA 0.180 4.921 4.740 0.001 0.000 0.212 147 N C -1.144 174.477 175.510 0.185 0.000 1.184 147 N CA 0.028 53.165 53.050 0.146 0.000 0.888 147 N CB 0.974 39.507 38.487 0.077 0.000 1.038 147 N HN 0.325 nan 8.380 nan 0.000 0.517 148 V N -2.387 117.698 119.914 0.286 0.000 3.141 148 V HA 0.512 4.633 4.120 0.001 0.000 0.312 148 V C -0.223 176.033 176.094 0.270 0.000 1.157 148 V CA -1.358 61.115 62.300 0.289 0.000 1.041 148 V CB 1.409 33.446 31.823 0.357 0.000 1.071 148 V HN -0.102 nan 8.190 nan 0.000 0.441 149 L N 3.753 125.102 121.223 0.209 0.000 2.615 149 L HA 0.260 4.601 4.340 0.001 0.000 0.271 149 L C -1.979 174.900 176.870 0.014 0.000 1.183 149 L CA -0.869 54.031 54.840 0.100 0.000 0.933 149 L CB 0.364 42.468 42.059 0.075 0.000 1.199 149 L HN 0.562 nan 8.230 nan 0.000 0.487 150 P HA 0.096 nan 4.420 nan 0.000 0.282 150 P C -1.100 176.053 177.300 -0.245 0.000 1.249 150 P CA -0.652 62.152 63.100 -0.493 0.000 0.806 150 P CB 0.869 31.975 31.700 -0.991 0.000 0.984 151 Q N 0.823 120.583 119.800 -0.067 0.000 2.271 151 Q HA 0.334 4.675 4.340 0.001 0.000 0.273 151 Q C 1.103 177.224 176.000 0.201 0.000 1.051 151 Q CA 0.845 56.671 55.803 0.039 0.000 0.901 151 Q CB 0.076 28.865 28.738 0.084 0.000 1.174 151 Q HN 0.910 nan 8.270 nan 0.000 0.385 152 G N 2.711 111.598 108.800 0.146 0.000 2.176 152 G HA2 -0.232 3.728 3.960 0.001 0.000 0.232 152 G HA3 -0.232 3.728 3.960 0.001 0.000 0.232 152 G C -0.737 174.345 174.900 0.304 0.000 0.986 152 G CA -0.260 45.017 45.100 0.297 0.000 0.643 152 G HN 0.644 nan 8.290 nan 0.000 0.522 153 W N 2.350 123.478 121.300 -0.287 0.000 2.438 153 W HA 0.624 5.285 4.660 0.001 0.000 0.324 153 W C 1.375 177.669 176.519 -0.374 0.000 1.119 153 W CA -0.890 56.148 57.345 -0.512 0.000 1.221 153 W CB 0.991 29.903 29.460 -0.913 0.000 1.253 153 W HN 0.152 nan 8.180 nan 0.000 0.555 154 K N 2.946 122.940 120.400 -0.677 0.000 2.362 154 K HA 0.018 4.339 4.320 0.001 0.000 0.200 154 K C 1.515 177.391 176.600 -1.207 0.000 1.046 154 K CA 1.590 57.438 56.287 -0.733 0.000 0.952 154 K CB -0.282 31.961 32.500 -0.428 0.000 0.753 154 K HN 0.633 nan 8.250 nan 0.000 0.466 155 G N 0.857 108.310 108.800 -2.244 0.000 2.394 155 G HA2 -0.188 3.772 3.960 0.001 0.000 0.215 155 G HA3 -0.188 3.772 3.960 0.001 0.000 0.215 155 G C 1.365 175.466 174.900 -1.332 0.000 1.165 155 G CA 0.589 44.304 45.100 -2.309 0.000 0.784 155 G HN 0.345 nan 8.290 nan 0.000 0.535 156 S N 1.823 116.945 115.700 -0.963 0.000 2.359 156 S HA -0.118 4.353 4.470 0.001 0.000 0.223 156 S C 0.376 174.584 174.600 -0.653 0.000 1.039 156 S CA 1.796 59.539 58.200 -0.762 0.000 1.042 156 S CB -0.994 61.457 63.200 -1.249 0.000 0.915 156 S HN 0.448 nan 8.310 nan 0.000 0.439 157 P HA 0.015 nan 4.420 nan 0.000 0.219 157 P C 1.241 178.445 177.300 -0.160 0.000 1.150 157 P CA 1.486 64.530 63.100 -0.093 0.000 0.814 157 P CB -0.063 31.549 31.700 -0.148 0.000 0.787 158 A N -0.003 122.538 122.820 -0.464 0.000 1.897 158 A HA -0.075 4.246 4.320 0.001 0.000 0.215 158 A C 2.394 179.770 177.584 -0.346 0.000 1.181 158 A CA 1.087 52.811 52.037 -0.522 0.000 0.620 158 A CB -1.446 16.881 19.000 -1.121 0.000 0.821 158 A HN 0.098 nan 8.150 nan 0.000 0.443 159 I N -2.037 118.328 120.570 -0.341 0.000 2.202 159 I HA -0.172 3.999 4.170 0.001 0.000 0.242 159 I C 1.978 178.114 176.117 0.031 0.000 1.091 159 I CA 1.221 62.456 61.300 -0.108 0.000 1.368 159 I CB -0.172 37.797 38.000 -0.052 0.000 1.058 159 I HN 0.403 nan 8.210 nan 0.000 0.410 160 F N 1.306 121.235 119.950 -0.035 0.000 2.754 160 F HA -0.061 4.467 4.527 0.001 0.000 0.303 160 F C 2.005 177.803 175.800 -0.004 0.000 1.196 160 F CA 0.139 58.166 58.000 0.046 0.000 1.416 160 F CB -0.135 38.994 39.000 0.215 0.000 1.092 160 F HN 0.058 nan 8.300 nan 0.000 0.541 161 Q N 0.665 120.423 119.800 -0.071 0.000 1.946 161 Q HA -0.159 4.182 4.340 0.001 0.000 0.199 161 Q C 2.564 178.454 176.000 -0.183 0.000 0.979 161 Q CA 2.661 58.395 55.803 -0.116 0.000 0.834 161 Q CB -0.696 27.984 28.738 -0.097 0.000 0.899 161 Q HN 0.378 nan 8.270 nan 0.000 0.431 162 S N -0.677 114.935 115.700 -0.147 0.000 2.400 162 S HA -0.245 4.226 4.470 0.001 0.000 0.234 162 S C 2.178 176.652 174.600 -0.209 0.000 1.049 162 S CA 1.893 60.012 58.200 -0.135 0.000 1.039 162 S CB -0.956 62.189 63.200 -0.092 0.000 0.856 162 S HN 0.377 nan 8.310 nan 0.000 0.465 163 S N 0.540 116.024 115.700 -0.359 0.000 2.377 163 S HA 0.033 4.504 4.470 0.001 0.000 0.223 163 S C 1.816 176.057 174.600 -0.597 0.000 1.030 163 S CA 1.172 59.057 58.200 -0.525 0.000 0.970 163 S CB -0.458 62.259 63.200 -0.804 0.000 0.830 163 S HN 0.556 nan 8.310 nan 0.000 0.473 164 M N 2.188 121.386 119.600 -0.670 0.000 2.159 164 M HA -0.063 4.418 4.480 0.001 0.000 0.263 164 M C 2.101 178.304 176.300 -0.161 0.000 1.063 164 M CA 2.460 57.556 55.300 -0.340 0.000 1.110 164 M CB -1.277 31.262 32.600 -0.102 0.000 1.374 164 M HN 0.509 nan 8.290 nan 0.000 0.411 165 T N -2.114 112.354 114.554 -0.143 0.000 2.701 165 T HA -0.159 4.191 4.350 0.001 0.000 0.263 165 T C 1.960 176.619 174.700 -0.068 0.000 1.040 165 T CA 1.582 63.636 62.100 -0.077 0.000 1.147 165 T CB -0.707 68.124 68.868 -0.061 0.000 0.865 165 T HN 0.519 nan 8.240 nan 0.000 0.426 166 K N 0.953 121.296 120.400 -0.096 0.000 2.293 166 K HA -0.076 4.245 4.320 0.001 0.000 0.204 166 K C 2.128 178.696 176.600 -0.054 0.000 1.045 166 K CA 1.507 57.750 56.287 -0.073 0.000 0.933 166 K CB -0.381 32.062 32.500 -0.095 0.000 0.736 166 K HN 0.714 nan 8.250 nan 0.000 0.463 167 I N -1.208 119.323 120.570 -0.065 0.000 3.854 167 I HA 0.013 4.184 4.170 0.001 0.000 0.312 167 I C 0.659 176.776 176.117 0.000 0.000 1.273 167 I CA 0.245 61.528 61.300 -0.030 0.000 1.298 167 I CB 0.431 38.411 38.000 -0.033 0.000 1.071 167 I HN 0.022 nan 8.210 nan 0.000 0.428 168 L N 0.949 122.169 121.223 -0.005 0.000 2.872 168 L HA 0.215 4.556 4.340 0.001 0.000 0.245 168 L C 1.617 178.524 176.870 0.062 0.000 1.211 168 L CA -0.102 54.756 54.840 0.030 0.000 1.013 168 L CB 0.131 42.189 42.059 -0.002 0.000 1.326 168 L HN 0.172 nan 8.230 nan 0.000 0.525 169 E N 1.442 121.667 120.200 0.041 0.000 2.076 169 E HA -0.089 4.262 4.350 0.001 0.000 0.190 169 E C -0.611 176.021 176.600 0.054 0.000 0.979 169 E CA 1.081 57.503 56.400 0.036 0.000 0.807 169 E CB -0.464 29.243 29.700 0.012 0.000 0.761 169 E HN 0.246 nan 8.360 nan 0.000 0.454 170 P HA -0.110 nan 4.420 nan 0.000 0.217 170 P C 1.392 178.739 177.300 0.079 0.000 1.154 170 P CA 0.946 64.082 63.100 0.060 0.000 0.841 170 P CB -0.184 31.552 31.700 0.059 0.000 0.788 171 F N 1.523 121.470 119.950 -0.004 0.000 2.186 171 F HA -0.035 4.492 4.527 0.001 0.000 0.299 171 F C 2.196 177.996 175.800 0.000 0.000 1.090 171 F CA 1.221 59.221 58.000 -0.001 0.000 1.307 171 F CB -0.081 38.919 39.000 0.000 0.000 1.019 171 F HN -0.269 nan 8.300 nan 0.000 0.489 172 R N -0.662 119.975 120.500 0.230 0.000 2.310 172 R HA 0.007 4.347 4.340 0.001 0.000 0.202 172 R C 1.244 177.571 176.300 0.046 0.000 0.933 172 R CA 0.246 56.432 56.100 0.144 0.000 1.054 172 R CB 0.063 30.442 30.300 0.132 0.000 0.985 172 R HN 0.073 nan 8.270 nan 0.000 0.489 173 K N -0.063 120.345 120.400 0.013 0.000 2.399 173 K HA 0.013 4.333 4.320 0.001 0.000 0.196 173 K C 1.719 178.289 176.600 -0.051 0.000 1.117 173 K CA 0.459 56.739 56.287 -0.012 0.000 0.965 173 K CB 0.597 33.096 32.500 -0.002 0.000 0.983 173 K HN -0.123 nan 8.250 nan 0.000 0.531 174 Q N 0.202 119.943 119.800 -0.098 0.000 2.354 174 Q HA 0.152 4.493 4.340 0.001 0.000 0.203 174 Q C -0.672 175.198 176.000 -0.216 0.000 0.933 174 Q CA 1.089 56.798 55.803 -0.157 0.000 0.901 174 Q CB 0.406 29.021 28.738 -0.204 0.000 1.007 174 Q HN 0.070 nan 8.270 nan 0.000 0.495 175 N N 0.482 119.041 118.700 -0.235 0.000 2.697 175 N HA 0.188 4.929 4.740 0.001 0.000 0.253 175 N C -2.604 172.874 175.510 -0.053 0.000 1.604 175 N CA -0.791 52.137 53.050 -0.204 0.000 0.772 175 N CB 1.853 40.085 38.487 -0.425 0.000 1.267 175 N HN 0.115 nan 8.380 nan 0.000 0.510 176 P HA -0.046 nan 4.420 nan 0.000 0.252 176 P C -0.103 177.204 177.300 0.013 0.000 1.265 176 P CA 0.683 63.788 63.100 0.008 0.000 0.775 176 P CB 0.437 32.135 31.700 -0.004 0.000 1.128 177 D N 0.164 120.570 120.400 0.009 0.000 2.320 177 D HA -0.025 4.616 4.640 0.001 0.000 0.228 177 D C 1.068 177.388 176.300 0.033 0.000 0.978 177 D CA 0.041 54.048 54.000 0.011 0.000 0.905 177 D CB -0.754 40.046 40.800 -0.000 0.000 1.051 177 D HN 0.143 nan 8.370 nan 0.000 0.471 178 I N 2.033 122.641 120.570 0.064 0.000 2.775 178 I HA -0.044 4.126 4.170 0.001 0.000 0.290 178 I C 0.124 176.300 176.117 0.098 0.000 1.203 178 I CA -0.189 61.170 61.300 0.098 0.000 1.433 178 I CB 1.256 39.368 38.000 0.186 0.000 1.354 178 I HN -0.117 nan 8.210 nan 0.000 0.579 179 V N 7.611 127.568 119.914 0.072 0.000 2.481 179 V HA 0.328 4.449 4.120 0.001 0.000 0.286 179 V C -0.025 176.129 176.094 0.099 0.000 1.042 179 V CA -0.487 61.853 62.300 0.067 0.000 0.928 179 V CB 1.622 33.458 31.823 0.022 0.000 0.986 179 V HN 0.368 nan 8.190 nan 0.000 0.462 180 I N 4.663 125.301 120.570 0.113 0.000 2.418 180 I HA 0.437 4.608 4.170 0.001 0.000 0.287 180 I C -0.833 175.405 176.117 0.201 0.000 1.008 180 I CA -0.362 61.013 61.300 0.125 0.000 1.104 180 I CB 1.411 39.450 38.000 0.064 0.000 1.264 180 I HN 0.638 nan 8.210 nan 0.000 0.438 181 Y N 5.898 126.279 120.300 0.134 0.000 2.425 181 Y HA 0.597 5.147 4.550 0.001 0.000 0.344 181 Y C -0.631 175.461 175.900 0.319 0.000 0.969 181 Y CA -0.627 57.586 58.100 0.187 0.000 1.052 181 Y CB 1.500 40.057 38.460 0.163 0.000 1.215 181 Y HN 0.590 nan 8.280 nan 0.000 0.451 182 Q N 5.792 125.316 119.800 -0.461 0.000 2.331 182 Q HA 0.328 4.668 4.340 0.001 0.000 0.267 182 Q C -2.325 173.444 176.000 -0.386 0.000 1.006 182 Q CA -0.872 54.786 55.803 -0.241 0.000 0.818 182 Q CB 1.482 30.139 28.738 -0.134 0.000 1.276 182 Q HN 0.802 nan 8.270 nan 0.000 0.450 183 Y N 7.119 127.420 120.300 0.000 0.000 2.327 183 Y HA 0.315 4.866 4.550 0.001 0.000 0.325 183 Y C -0.024 176.020 175.900 0.239 0.000 0.999 183 Y CA -0.586 57.591 58.100 0.129 0.000 1.195 183 Y CB 0.749 39.439 38.460 0.383 0.000 1.132 183 Y HN 0.909 nan 8.280 nan 0.000 0.455 184 M N 1.461 120.817 119.600 -0.406 0.000 7.319 184 M HA -0.386 4.095 4.480 0.001 0.000 0.313 184 M C 0.332 176.681 176.300 0.082 0.000 0.480 184 M CA 1.996 57.172 55.300 -0.207 0.000 1.311 184 M CB -1.240 31.243 32.600 -0.195 0.000 0.421 184 M HN 0.725 nan 8.290 nan 0.000 0.852 185 D N 1.469 121.969 120.400 0.167 0.000 2.352 185 D HA 0.139 4.780 4.640 0.001 0.000 0.232 185 D C -0.058 176.268 176.300 0.043 0.000 1.055 185 D CA 0.720 54.807 54.000 0.145 0.000 0.891 185 D CB -0.168 40.704 40.800 0.121 0.000 0.897 185 D HN 0.294 nan 8.370 nan 0.000 0.529 186 D N -0.046 120.412 120.400 0.096 0.000 2.423 186 D HA 0.428 5.069 4.640 0.001 0.000 0.235 186 D C -0.639 175.580 176.300 -0.136 0.000 1.011 186 D CA -0.646 53.323 54.000 -0.052 0.000 0.963 186 D CB 2.291 43.059 40.800 -0.053 0.000 1.349 186 D HN -0.170 nan 8.370 nan 0.000 0.508 187 L N 1.306 122.332 121.223 -0.328 0.000 2.409 187 L HA 0.344 4.685 4.340 0.001 0.000 0.272 187 L C -1.699 174.961 176.870 -0.351 0.000 0.980 187 L CA -0.609 54.101 54.840 -0.217 0.000 0.826 187 L CB 1.219 43.192 42.059 -0.144 0.000 1.268 187 L HN 0.252 nan 8.230 nan 0.000 0.407 188 Y N 4.236 124.616 120.300 0.135 0.000 2.356 188 Y HA 0.591 5.141 4.550 0.001 0.000 0.334 188 Y C -0.130 175.828 175.900 0.097 0.000 0.958 188 Y CA -1.129 57.059 58.100 0.147 0.000 1.196 188 Y CB 1.479 40.089 38.460 0.250 0.000 1.137 188 Y HN 0.240 nan 8.280 nan 0.000 0.485 189 V N 2.670 122.663 119.914 0.132 0.000 2.334 189 V HA 0.810 4.931 4.120 0.001 0.000 0.281 189 V C 0.470 176.609 176.094 0.076 0.000 1.016 189 V CA -0.714 61.635 62.300 0.081 0.000 0.832 189 V CB 0.784 32.611 31.823 0.008 0.000 0.999 189 V HN 0.909 nan 8.190 nan 0.000 0.439 234 L N 3.039 124.182 121.223 -0.134 0.000 2.421 234 L HA 0.448 4.788 4.340 0.001 0.000 0.263 234 L C 0.354 176.996 176.870 -0.379 0.000 1.122 234 L CA -0.223 54.571 54.840 -0.076 0.000 0.804 234 L CB 0.444 42.603 42.059 0.167 0.000 1.150 234 L HN 0.655 nan 8.230 nan 0.000 0.457 235 H N 1.774 120.888 119.070 0.074 0.000 2.597 235 H HA 0.176 4.733 4.556 0.001 0.000 0.225 235 H C -1.791 173.302 175.328 -0.393 0.000 1.422 235 H CA -1.260 54.742 56.048 -0.077 0.000 1.335 235 H CB 0.771 30.552 29.762 0.032 0.000 1.783 235 H HN 0.359 nan 8.280 nan 0.000 0.513 236 P HA -0.115 nan 4.420 nan 0.000 0.229 236 P C 0.726 177.490 177.300 -0.893 0.000 1.150 236 P CA 0.922 62.897 63.100 -1.875 0.000 0.765 236 P CB 0.308 31.021 31.700 -1.646 0.000 0.783 237 D N -0.730 119.416 120.400 -0.423 0.000 2.340 237 D HA -0.027 4.613 4.640 0.001 0.000 0.220 237 D C 0.999 177.245 176.300 -0.089 0.000 1.039 237 D CA 0.231 54.110 54.000 -0.203 0.000 0.866 237 D CB 0.031 40.756 40.800 -0.125 0.000 0.913 237 D HN 0.133 nan 8.370 nan 0.000 0.523 238 K N -0.094 120.269 120.400 -0.061 0.000 2.402 238 K HA 0.081 4.402 4.320 0.001 0.000 0.204 238 K C -0.016 176.764 176.600 0.300 0.000 1.056 238 K CA -0.388 55.965 56.287 0.111 0.000 1.069 238 K CB 0.341 32.926 32.500 0.141 0.000 0.888 238 K HN 0.081 nan 8.250 nan 0.000 0.546 239 W N 3.105 124.438 121.300 0.056 0.000 2.446 239 W HA 0.184 4.845 4.660 0.002 0.000 0.316 239 W C 0.219 176.770 176.519 0.053 0.000 1.376 239 W CA -0.413 56.970 57.345 0.063 0.000 1.300 239 W CB -0.193 29.293 29.460 0.043 0.000 1.351 239 W HN -0.228 nan 8.180 nan 0.000 0.530 240 T N 2.042 116.754 114.554 0.264 0.000 2.885 240 T HA 0.464 4.815 4.350 0.001 0.000 0.285 240 T C -0.372 174.402 174.700 0.124 0.000 1.019 240 T CA -0.784 61.417 62.100 0.168 0.000 1.010 240 T CB 2.138 71.085 68.868 0.132 0.000 1.022 240 T HN -0.036 nan 8.240 nan 0.000 0.466 241 V N 3.484 123.464 119.914 0.109 0.000 2.461 241 V HA 0.166 4.287 4.120 0.001 0.000 0.275 241 V C 0.569 176.711 176.094 0.080 0.000 1.047 241 V CA -0.633 61.717 62.300 0.083 0.000 0.955 241 V CB 1.170 33.057 31.823 0.108 0.000 0.988 241 V HN 0.765 nan 8.190 nan 0.000 0.471 242 Q N 6.961 126.795 119.800 0.056 0.000 2.257 242 Q HA 0.155 4.496 4.340 0.001 0.000 0.273 242 Q C -2.102 173.983 176.000 0.141 0.000 1.153 242 Q CA -0.921 54.937 55.803 0.091 0.000 0.922 242 Q CB 0.827 29.614 28.738 0.081 0.000 1.242 242 Q HN 0.539 nan 8.270 nan 0.000 0.409 243 P HA 0.246 nan 4.420 nan 0.000 0.284 243 P C -0.007 177.375 177.300 0.137 0.000 1.258 243 P CA -0.634 62.541 63.100 0.125 0.000 0.824 243 P CB 1.111 32.860 31.700 0.082 0.000 1.038 244 I N 1.856 122.503 120.570 0.127 0.000 2.813 244 I HA 0.060 4.231 4.170 0.001 0.000 0.287 244 I C 0.762 176.926 176.117 0.079 0.000 1.196 244 I CA -0.077 61.304 61.300 0.134 0.000 1.421 244 I CB 0.133 38.165 38.000 0.053 0.000 1.365 244 I HN 0.198 nan 8.210 nan 0.000 0.591 245 V N 4.798 124.775 119.914 0.105 0.000 2.612 245 V HA 0.514 4.635 4.120 0.001 0.000 0.301 245 V C -0.566 175.581 176.094 0.088 0.000 1.059 245 V CA -0.902 61.444 62.300 0.076 0.000 0.886 245 V CB 1.427 33.296 31.823 0.077 0.000 1.007 245 V HN 0.515 nan 8.190 nan 0.000 0.426 246 L N 4.707 125.976 121.223 0.077 0.000 2.375 246 L HA 0.593 4.934 4.340 0.001 0.000 0.271 246 L C -1.973 174.972 176.870 0.126 0.000 1.107 246 L CA -1.571 53.338 54.840 0.114 0.000 0.806 246 L CB 0.772 42.895 42.059 0.106 0.000 1.146 246 L HN 0.412 nan 8.230 nan 0.000 0.447 247 P HA 0.104 nan 4.420 nan 0.000 0.269 247 P C -1.155 176.216 177.300 0.117 0.000 1.215 247 P CA -0.159 62.980 63.100 0.065 0.000 0.780 247 P CB 0.460 32.137 31.700 -0.038 0.000 0.898 248 E N 2.187 122.395 120.200 0.014 0.000 2.235 248 E HA 0.266 4.617 4.350 0.001 0.000 0.252 248 E C -0.441 176.116 176.600 -0.072 0.000 0.886 248 E CA -0.817 55.625 56.400 0.069 0.000 0.767 248 E CB 1.452 31.189 29.700 0.062 0.000 1.205 248 E HN 0.393 nan 8.360 nan 0.000 0.421 249 K N 2.261 122.573 120.400 -0.148 0.000 2.477 249 K HA 0.292 4.613 4.320 0.001 0.000 0.255 249 K C 0.146 176.674 176.600 -0.119 0.000 0.952 249 K CA -0.765 55.343 56.287 -0.299 0.000 0.826 249 K CB 2.426 34.507 32.500 -0.699 0.000 1.331 249 K HN 0.226 nan 8.250 nan 0.000 0.437 250 D N 1.531 121.877 120.400 -0.090 0.000 2.088 250 D HA -0.092 4.549 4.640 0.001 0.000 0.191 250 D C -0.272 176.056 176.300 0.047 0.000 0.992 250 D CA 1.455 55.456 54.000 0.001 0.000 0.831 250 D CB 0.230 41.019 40.800 -0.018 0.000 0.973 250 D HN 0.524 nan 8.370 nan 0.000 0.447 251 S N -1.396 114.279 115.700 -0.042 0.000 2.621 251 S HA 0.493 4.963 4.470 0.001 0.000 0.302 251 S C -1.180 173.368 174.600 -0.087 0.000 1.093 251 S CA -0.708 57.514 58.200 0.036 0.000 1.017 251 S CB 1.520 64.729 63.200 0.015 0.000 1.077 251 S HN 0.234 nan 8.310 nan 0.000 0.517 252 W N 1.264 122.564 121.300 0.001 0.000 2.715 252 W HA 0.449 5.110 4.660 0.001 0.000 0.331 252 W C 0.339 176.859 176.519 0.002 0.000 1.031 252 W CA -0.639 56.708 57.345 0.002 0.000 1.237 252 W CB 1.170 30.632 29.460 0.003 0.000 1.378 252 W HN 0.712 nan 8.180 nan 0.000 0.454 253 T N -1.767 112.902 114.554 0.191 0.000 2.912 253 T HA 0.338 4.689 4.350 0.001 0.000 0.280 253 T C 0.917 175.703 174.700 0.143 0.000 0.989 253 T CA -0.690 61.485 62.100 0.125 0.000 0.995 253 T CB 1.245 70.150 68.868 0.061 0.000 1.077 253 T HN 0.189 nan 8.240 nan 0.000 0.531 254 V N 1.677 121.647 119.914 0.094 0.000 2.282 254 V HA -0.249 3.872 4.120 0.001 0.000 0.249 254 V C 2.907 179.053 176.094 0.088 0.000 1.057 254 V CA 2.399 64.747 62.300 0.079 0.000 1.032 254 V CB -1.274 30.580 31.823 0.051 0.000 0.645 254 V HN 1.035 nan 8.190 nan 0.000 0.447 255 N N 0.076 118.819 118.700 0.073 0.000 2.036 255 N HA -0.262 4.479 4.740 0.001 0.000 0.195 255 N C 1.556 177.126 175.510 0.100 0.000 1.037 255 N CA 2.131 55.220 53.050 0.065 0.000 0.855 255 N CB -0.166 38.345 38.487 0.039 0.000 1.033 255 N HN 0.489 nan 8.380 nan 0.000 0.423 256 D N 1.110 121.586 120.400 0.127 0.000 2.137 256 D HA -0.180 4.460 4.640 0.001 0.000 0.189 256 D C 2.046 178.539 176.300 0.321 0.000 0.998 256 D CA 1.260 55.378 54.000 0.197 0.000 0.839 256 D CB -0.613 40.319 40.800 0.220 0.000 0.962 256 D HN 0.417 nan 8.370 nan 0.000 0.446 257 I N 0.556 121.330 120.570 0.341 0.000 2.315 257 I HA -0.311 3.859 4.170 0.001 0.000 0.251 257 I C 2.437 178.631 176.117 0.128 0.000 1.125 257 I CA 1.119 62.540 61.300 0.202 0.000 1.392 257 I CB -0.299 37.749 38.000 0.081 0.000 1.065 257 I HN 0.087 nan 8.210 nan 0.000 0.424 258 Q N 0.816 120.686 119.800 0.116 0.000 2.020 258 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 258 Q C 2.282 178.351 176.000 0.116 0.000 0.982 258 Q CA 1.499 57.357 55.803 0.092 0.000 0.838 258 Q CB -0.092 28.690 28.738 0.073 0.000 0.899 258 Q HN 0.455 nan 8.270 nan 0.000 0.423 259 K N 0.387 120.863 120.400 0.127 0.000 2.044 259 K HA -0.207 4.113 4.320 0.001 0.000 0.210 259 K C 2.126 178.837 176.600 0.185 0.000 1.049 259 K CA 1.180 57.552 56.287 0.141 0.000 0.927 259 K CB -0.362 32.202 32.500 0.108 0.000 0.713 259 K HN 0.086 nan 8.250 nan 0.000 0.443 260 L N 1.353 122.696 121.223 0.201 0.000 1.989 260 L HA -0.189 4.152 4.340 0.001 0.000 0.211 260 L C 2.140 179.084 176.870 0.124 0.000 1.071 260 L CA 1.581 56.538 54.840 0.196 0.000 0.749 260 L CB -0.605 41.598 42.059 0.241 0.000 0.890 260 L HN -0.072 nan 8.230 nan 0.000 0.431 261 V N 0.276 120.244 119.914 0.091 0.000 2.392 261 V HA -0.260 3.861 4.120 0.001 0.000 0.249 261 V C 2.578 178.722 176.094 0.084 0.000 1.059 261 V CA 1.777 64.110 62.300 0.054 0.000 1.051 261 V CB -1.571 30.275 31.823 0.040 0.000 0.658 261 V HN 0.686 nan 8.190 nan 0.000 0.455 262 G N -0.432 108.460 108.800 0.153 0.000 2.511 262 G HA2 -0.347 3.614 3.960 0.001 0.000 0.216 262 G HA3 -0.347 3.614 3.960 0.001 0.000 0.216 262 G C 1.602 176.645 174.900 0.238 0.000 1.218 262 G CA 1.146 46.396 45.100 0.250 0.000 0.788 262 G HN 0.491 nan 8.290 nan 0.000 0.560 263 K N -0.039 120.543 120.400 0.303 0.000 2.074 263 K HA -0.028 4.292 4.320 0.001 0.000 0.209 263 K C 2.550 179.147 176.600 -0.006 0.000 1.048 263 K CA 1.146 57.517 56.287 0.141 0.000 0.926 263 K CB -0.300 32.384 32.500 0.308 0.000 0.713 263 K HN 0.349 nan 8.250 nan 0.000 0.444 264 L N 0.785 122.010 121.223 0.004 0.000 2.093 264 L HA -0.185 4.156 4.340 0.001 0.000 0.208 264 L C 2.339 179.128 176.870 -0.135 0.000 1.085 264 L CA 1.272 56.070 54.840 -0.071 0.000 0.755 264 L CB -0.525 41.506 42.059 -0.047 0.000 0.904 264 L HN 0.368 nan 8.230 nan 0.000 0.435 265 N N -0.240 118.396 118.700 -0.107 0.000 2.058 265 N HA -0.283 4.458 4.740 0.001 0.000 0.191 265 N C 1.680 177.042 175.510 -0.246 0.000 1.037 265 N CA 1.688 54.659 53.050 -0.132 0.000 0.848 265 N CB -0.357 38.097 38.487 -0.056 0.000 1.021 265 N HN 0.373 nan 8.380 nan 0.000 0.422 266 W N 1.405 122.323 121.300 -0.636 0.000 2.332 266 W HA -0.057 4.604 4.660 0.002 0.000 0.321 266 W C 2.292 178.423 176.519 -0.646 0.000 1.219 266 W CA 2.565 59.367 57.345 -0.905 0.000 1.277 266 W CB -1.069 27.262 29.460 -1.882 0.000 1.161 266 W HN 0.151 nan 8.180 nan 0.000 0.476 267 A N 0.555 122.906 122.820 -0.782 0.000 1.997 267 A HA -0.308 4.012 4.320 0.001 0.000 0.221 267 A C 2.081 179.341 177.584 -0.541 0.000 1.172 267 A CA 3.008 54.537 52.037 -0.847 0.000 0.645 267 A CB -1.649 17.099 19.000 -0.421 0.000 0.813 267 A HN 0.554 nan 8.150 nan 0.000 0.454 268 S N -0.879 114.572 115.700 -0.416 0.000 2.555 268 S HA -0.130 4.341 4.470 0.001 0.000 0.230 268 S C 1.620 175.982 174.600 -0.397 0.000 0.978 268 S CA 1.051 59.072 58.200 -0.299 0.000 0.934 268 S CB -0.357 62.715 63.200 -0.214 0.000 0.766 268 S HN 0.723 nan 8.310 nan 0.000 0.533 269 Q N 0.274 119.691 119.800 -0.639 0.000 2.245 269 Q HA 0.204 4.545 4.340 0.001 0.000 0.201 269 Q C 1.802 177.315 176.000 -0.811 0.000 0.955 269 Q CA 1.176 56.489 55.803 -0.817 0.000 0.870 269 Q CB -0.174 27.743 28.738 -1.369 0.000 0.945 269 Q HN 0.650 nan 8.270 nan 0.000 0.461 270 I N -1.546 118.558 120.570 -0.777 0.000 2.927 270 I HA -0.058 4.113 4.170 0.001 0.000 0.268 270 I C -0.084 175.604 176.117 -0.715 0.000 1.153 270 I CA 0.387 61.264 61.300 -0.705 0.000 1.459 270 I CB 0.567 38.094 38.000 -0.788 0.000 1.149 270 I HN 0.034 nan 8.210 nan 0.000 0.443 271 Y N 2.090 122.173 120.300 -0.362 0.000 2.805 271 Y HA 0.303 4.854 4.550 0.001 0.000 0.339 271 Y C -1.749 174.007 175.900 -0.241 0.000 1.012 271 Y CA -2.288 55.651 58.100 -0.267 0.000 1.262 271 Y CB 0.269 38.574 38.460 -0.258 0.000 1.100 271 Y HN -0.049 nan 8.280 nan 0.000 0.559 272 P HA -0.110 nan 4.420 nan 0.000 0.228 272 P C 1.464 178.724 177.300 -0.068 0.000 1.151 272 P CA 1.187 64.227 63.100 -0.099 0.000 0.770 272 P CB 0.360 32.000 31.700 -0.100 0.000 0.786 273 G N 0.615 109.389 108.800 -0.043 0.000 2.448 273 G HA2 -0.123 3.838 3.960 0.001 0.000 0.219 273 G HA3 -0.123 3.838 3.960 0.001 0.000 0.219 273 G C 0.893 175.757 174.900 -0.060 0.000 1.127 273 G CA -0.148 44.925 45.100 -0.044 0.000 0.766 273 G HN 0.259 nan 8.290 nan 0.000 0.552 274 I N 1.079 121.606 120.570 -0.072 0.000 2.741 274 I HA 0.030 4.200 4.170 0.001 0.000 0.288 274 I C 0.008 176.074 176.117 -0.084 0.000 1.192 274 I CA 0.782 62.026 61.300 -0.094 0.000 1.426 274 I CB 0.515 38.443 38.000 -0.119 0.000 1.367 274 I HN 0.047 nan 8.210 nan 0.000 0.563 275 K N 5.662 126.015 120.400 -0.078 0.000 2.345 275 K HA 0.388 4.709 4.320 0.001 0.000 0.255 275 K C 0.151 176.709 176.600 -0.069 0.000 0.934 275 K CA -0.578 55.668 56.287 -0.068 0.000 0.801 275 K CB 2.551 35.015 32.500 -0.059 0.000 1.137 275 K HN 0.505 nan 8.250 nan 0.000 0.424 276 V N -0.257 119.619 119.914 -0.062 0.000 3.380 276 V HA 0.167 4.287 4.120 0.001 0.000 0.307 276 V C 1.738 177.800 176.094 -0.054 0.000 1.434 276 V CA -0.103 62.161 62.300 -0.060 0.000 1.075 276 V CB 0.011 31.803 31.823 -0.051 0.000 0.954 276 V HN 0.769 nan 8.190 nan 0.000 0.444 277 R N 0.567 121.037 120.500 -0.050 0.000 2.112 277 R HA -0.207 4.134 4.340 0.001 0.000 0.242 277 R C 2.353 178.625 176.300 -0.047 0.000 1.137 277 R CA 2.596 58.670 56.100 -0.043 0.000 0.944 277 R CB -0.159 30.117 30.300 -0.040 0.000 0.857 277 R HN 0.525 nan 8.270 nan 0.000 0.435 278 Q N 0.278 120.044 119.800 -0.057 0.000 2.119 278 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 278 Q C 2.281 178.236 176.000 -0.075 0.000 0.972 278 Q CA 1.305 57.070 55.803 -0.063 0.000 0.847 278 Q CB -0.181 28.514 28.738 -0.072 0.000 0.903 278 Q HN 0.446 nan 8.270 nan 0.000 0.433 279 L N -0.594 120.577 121.223 -0.086 0.000 2.093 279 L HA -0.187 4.154 4.340 0.001 0.000 0.208 279 L C 2.518 179.349 176.870 -0.065 0.000 1.085 279 L CA 0.772 55.552 54.840 -0.100 0.000 0.755 279 L CB -0.393 41.598 42.059 -0.114 0.000 0.904 279 L HN 0.212 nan 8.230 nan 0.000 0.435 280 C N -0.170 119.103 119.300 -0.046 0.000 2.432 280 C HA -0.113 4.347 4.460 0.001 0.000 0.282 280 C C 2.699 177.674 174.990 -0.025 0.000 1.388 280 C CA 0.559 59.561 59.018 -0.027 0.000 1.777 280 C CB -0.762 26.965 27.740 -0.020 0.000 1.882 280 C HN 0.426 nan 8.230 nan 0.000 0.520 281 K N 0.754 121.135 120.400 -0.032 0.000 2.062 281 K HA -0.008 4.312 4.320 0.001 0.000 0.205 281 K C 1.595 178.179 176.600 -0.027 0.000 1.051 281 K CA 1.009 57.279 56.287 -0.027 0.000 0.941 281 K CB -0.238 32.243 32.500 -0.031 0.000 0.719 281 K HN 0.462 nan 8.250 nan 0.000 0.440 282 L N 0.838 122.038 121.223 -0.038 0.000 2.549 282 L HA -0.135 4.206 4.340 0.001 0.000 0.230 282 L C 1.422 178.282 176.870 -0.018 0.000 1.162 282 L CA 0.265 55.084 54.840 -0.036 0.000 0.834 282 L CB -0.091 41.931 42.059 -0.062 0.000 0.947 282 L HN 0.124 nan 8.230 nan 0.000 0.452 283 L N -1.175 120.040 121.223 -0.013 0.000 2.638 283 L HA 0.170 4.510 4.340 0.001 0.000 0.232 283 L C 1.305 178.176 176.870 0.001 0.000 1.099 283 L CA 0.441 55.281 54.840 0.000 0.000 0.883 283 L CB -0.268 41.794 42.059 0.004 0.000 1.136 283 L HN 0.072 nan 8.230 nan 0.000 0.492 284 R N 0.582 121.080 120.500 -0.004 0.000 2.583 284 R HA 0.356 4.697 4.340 0.001 0.000 0.274 284 R C 0.224 176.524 176.300 0.001 0.000 0.998 284 R CA 1.141 57.239 56.100 -0.003 0.000 1.081 284 R CB -0.136 30.160 30.300 -0.006 0.000 0.940 284 R HN 0.321 nan 8.270 nan 0.000 0.413 285 G N 1.726 110.528 108.800 0.003 0.000 2.612 285 G HA2 -0.205 3.755 3.960 0.001 0.000 0.686 285 G HA3 -0.205 3.755 3.960 0.001 0.000 0.686 285 G C -0.565 174.339 174.900 0.007 0.000 1.274 285 G CA -0.299 44.803 45.100 0.004 0.000 0.849 285 G HN 0.692 nan 8.290 nan 0.000 0.595 286 T N -1.000 113.559 114.554 0.008 0.000 3.254 286 T HA 0.630 4.981 4.350 0.001 0.000 0.385 286 T C 0.228 174.934 174.700 0.010 0.000 1.528 286 T CA -0.261 61.844 62.100 0.009 0.000 1.212 286 T CB 0.604 69.477 68.868 0.008 0.000 1.145 286 T HN 0.860 nan 8.240 nan 0.000 0.631 287 K N 1.152 121.559 120.400 0.013 0.000 2.139 287 K HA 0.780 5.101 4.320 0.001 0.000 0.243 287 K C 0.068 176.677 176.600 0.016 0.000 0.983 287 K CA -1.049 55.246 56.287 0.014 0.000 0.890 287 K CB 1.283 33.793 32.500 0.015 0.000 1.090 287 K HN 0.364 nan 8.250 nan 0.000 0.445 288 A N 1.838 124.667 122.820 0.015 0.000 2.546 288 A HA 0.004 4.325 4.320 0.001 0.000 0.243 288 A C 1.119 178.715 177.584 0.020 0.000 1.063 288 A CA -0.423 51.623 52.037 0.015 0.000 0.757 288 A CB -0.168 18.840 19.000 0.013 0.000 0.991 288 A HN 0.693 nan 8.150 nan 0.000 0.503 289 L N 2.829 124.063 121.223 0.019 0.000 2.043 289 L HA -0.178 4.163 4.340 0.001 0.000 0.212 289 L C 2.899 179.785 176.870 0.026 0.000 1.075 289 L CA 2.908 57.762 54.840 0.023 0.000 0.752 289 L CB -0.838 41.231 42.059 0.017 0.000 0.891 289 L HN 0.943 nan 8.230 nan 0.000 0.432 290 T N -3.609 110.957 114.554 0.019 0.000 3.160 290 T HA -0.064 4.287 4.350 0.001 0.000 0.257 290 T C 0.820 175.534 174.700 0.024 0.000 1.147 290 T CA -0.191 61.920 62.100 0.018 0.000 1.064 290 T CB -0.519 68.355 68.868 0.010 0.000 0.949 290 T HN 0.353 nan 8.240 nan 0.000 0.526 291 E N 1.834 122.050 120.200 0.028 0.000 2.299 291 E HA 0.253 4.604 4.350 0.001 0.000 0.272 291 E C -0.600 176.027 176.600 0.045 0.000 1.043 291 E CA -0.482 55.936 56.400 0.031 0.000 0.895 291 E CB 0.670 30.386 29.700 0.027 0.000 1.011 291 E HN 0.153 nan 8.360 nan 0.000 0.432 292 V N 6.366 126.308 119.914 0.046 0.000 2.585 292 V HA 0.037 4.158 4.120 0.001 0.000 0.296 292 V C 0.355 176.491 176.094 0.070 0.000 1.035 292 V CA 0.047 62.387 62.300 0.067 0.000 1.084 292 V CB 0.589 32.446 31.823 0.057 0.000 0.953 292 V HN 0.554 nan 8.190 nan 0.000 0.483 293 I N 6.218 126.847 120.570 0.098 0.000 2.411 293 I HA 0.419 4.590 4.170 0.001 0.000 0.284 293 I C -2.444 173.714 176.117 0.067 0.000 1.012 293 I CA -2.477 58.864 61.300 0.069 0.000 1.119 293 I CB 1.298 39.330 38.000 0.054 0.000 1.261 293 I HN 0.421 nan 8.210 nan 0.000 0.448 294 P HA 0.273 nan 4.420 nan 0.000 0.271 294 P C -0.339 176.947 177.300 -0.022 0.000 1.218 294 P CA -0.362 62.757 63.100 0.031 0.000 0.780 294 P CB 0.774 32.489 31.700 0.024 0.000 0.901 295 L N 2.798 123.986 121.223 -0.057 0.000 2.325 295 L HA 0.164 4.505 4.340 0.001 0.000 0.284 295 L C 1.031 177.852 176.870 -0.081 0.000 1.089 295 L CA -0.350 54.415 54.840 -0.124 0.000 0.836 295 L CB -0.128 41.806 42.059 -0.209 0.000 1.184 295 L HN 0.475 nan 8.230 nan 0.000 0.444 296 T N -1.383 113.126 114.554 -0.075 0.000 2.937 296 T HA -0.066 4.285 4.350 0.001 0.000 0.316 296 T C 1.035 175.698 174.700 -0.062 0.000 1.079 296 T CA -0.397 61.670 62.100 -0.055 0.000 1.131 296 T CB 0.968 69.806 68.868 -0.051 0.000 1.000 296 T HN 0.711 nan 8.240 nan 0.000 0.549 297 E N 0.573 120.745 120.200 -0.046 0.000 2.153 297 E HA -0.192 4.159 4.350 0.001 0.000 0.194 297 E C 1.661 178.229 176.600 -0.052 0.000 0.988 297 E CA 1.107 57.480 56.400 -0.045 0.000 0.811 297 E CB -0.023 29.659 29.700 -0.031 0.000 0.746 297 E HN 0.773 nan 8.360 nan 0.000 0.466 298 E N -0.003 120.167 120.200 -0.051 0.000 2.209 298 E HA -0.168 4.183 4.350 0.001 0.000 0.196 298 E C 1.535 178.094 176.600 -0.068 0.000 0.993 298 E CA 1.108 57.476 56.400 -0.052 0.000 0.819 298 E CB -0.168 29.505 29.700 -0.046 0.000 0.745 298 E HN 0.376 nan 8.360 nan 0.000 0.477 299 A N 0.653 123.421 122.820 -0.087 0.000 1.878 299 A HA -0.082 4.239 4.320 0.001 0.000 0.213 299 A C 1.932 179.436 177.584 -0.133 0.000 1.192 299 A CA 0.742 52.706 52.037 -0.121 0.000 0.619 299 A CB -0.183 18.724 19.000 -0.156 0.000 0.837 299 A HN 0.022 nan 8.150 nan 0.000 0.446 300 E N -0.127 120.001 120.200 -0.120 0.000 2.114 300 E HA -0.236 4.115 4.350 0.001 0.000 0.199 300 E C 1.950 178.504 176.600 -0.078 0.000 1.008 300 E CA 1.600 57.938 56.400 -0.103 0.000 0.810 300 E CB -0.511 29.148 29.700 -0.067 0.000 0.739 300 E HN 0.544 nan 8.360 nan 0.000 0.456 301 L N 1.301 122.484 121.223 -0.066 0.000 2.109 301 L HA -0.078 4.262 4.340 0.001 0.000 0.207 301 L C 2.177 179.009 176.870 -0.062 0.000 1.086 301 L CA 1.862 56.669 54.840 -0.054 0.000 0.760 301 L CB -0.423 41.609 42.059 -0.045 0.000 0.910 301 L HN 0.044 nan 8.230 nan 0.000 0.437 302 E N -0.475 119.680 120.200 -0.075 0.000 2.110 302 E HA -0.227 4.123 4.350 0.001 0.000 0.193 302 E C 2.248 178.795 176.600 -0.088 0.000 0.988 302 E CA 1.246 57.598 56.400 -0.079 0.000 0.804 302 E CB -0.148 29.500 29.700 -0.087 0.000 0.745 302 E HN 0.619 nan 8.360 nan 0.000 0.458 303 L N 0.085 121.246 121.223 -0.103 0.000 2.156 303 L HA -0.102 4.238 4.340 0.001 0.000 0.208 303 L C 2.446 179.276 176.870 -0.068 0.000 1.095 303 L CA 0.941 55.720 54.840 -0.101 0.000 0.770 303 L CB -0.279 41.696 42.059 -0.140 0.000 0.914 303 L HN 0.178 nan 8.230 nan 0.000 0.439 304 A N -0.207 122.578 122.820 -0.058 0.000 1.858 304 A HA -0.233 4.088 4.320 0.001 0.000 0.216 304 A C 2.056 179.609 177.584 -0.051 0.000 1.190 304 A CA 1.618 53.629 52.037 -0.043 0.000 0.617 304 A CB -0.509 18.469 19.000 -0.035 0.000 0.827 304 A HN 0.448 nan 8.150 nan 0.000 0.443 305 E N 0.064 120.230 120.200 -0.057 0.000 2.070 305 E HA -0.221 4.129 4.350 0.001 0.000 0.197 305 E C 1.866 178.414 176.600 -0.086 0.000 1.004 305 E CA 1.329 57.691 56.400 -0.063 0.000 0.805 305 E CB -0.355 29.309 29.700 -0.060 0.000 0.744 305 E HN 0.583 nan 8.360 nan 0.000 0.451 306 N N 1.042 119.685 118.700 -0.094 0.000 2.043 306 N HA -0.174 4.567 4.740 0.001 0.000 0.193 306 N C 1.849 177.274 175.510 -0.141 0.000 1.037 306 N CA 1.085 54.059 53.050 -0.127 0.000 0.851 306 N CB -0.469 37.950 38.487 -0.112 0.000 1.027 306 N HN 0.165 nan 8.380 nan 0.000 0.422 307 R N 1.008 121.452 120.500 -0.095 0.000 2.112 307 R HA -0.126 4.215 4.340 0.001 0.000 0.242 307 R C 2.042 178.283 176.300 -0.099 0.000 1.137 307 R CA 1.240 57.292 56.100 -0.080 0.000 0.944 307 R CB -0.224 30.054 30.300 -0.036 0.000 0.857 307 R HN 0.289 nan 8.270 nan 0.000 0.435 308 E N 0.691 120.841 120.200 -0.082 0.000 2.070 308 E HA -0.200 4.150 4.350 0.001 0.000 0.197 308 E C 2.041 178.572 176.600 -0.115 0.000 1.004 308 E CA 1.305 57.660 56.400 -0.075 0.000 0.805 308 E CB -0.198 29.470 29.700 -0.053 0.000 0.744 308 E HN 0.411 nan 8.360 nan 0.000 0.451 309 I N 0.569 121.042 120.570 -0.162 0.000 2.361 309 I HA -0.239 3.932 4.170 0.001 0.000 0.251 309 I C 1.732 177.591 176.117 -0.430 0.000 1.133 309 I CA 0.790 61.947 61.300 -0.238 0.000 1.413 309 I CB -0.140 37.711 38.000 -0.248 0.000 1.073 309 I HN -0.002 nan 8.210 nan 0.000 0.424 310 L N 0.447 121.416 121.223 -0.424 0.000 2.728 310 L HA 0.099 4.440 4.340 0.001 0.000 0.235 310 L C 1.622 178.367 176.870 -0.209 0.000 1.197 310 L CA 0.135 54.684 54.840 -0.485 0.000 0.992 310 L CB -0.321 41.495 42.059 -0.406 0.000 1.263 310 L HN 0.073 nan 8.230 nan 0.000 0.484 311 K N 0.871 121.192 120.400 -0.131 0.000 2.400 311 K HA 0.056 4.377 4.320 0.001 0.000 0.194 311 K C 0.304 176.907 176.600 0.005 0.000 1.033 311 K CA 0.338 56.599 56.287 -0.043 0.000 1.021 311 K CB 0.462 32.947 32.500 -0.026 0.000 0.808 311 K HN 0.457 nan 8.250 nan 0.000 0.505 312 E N 0.066 120.277 120.200 0.018 0.000 2.412 312 E HA 0.336 4.687 4.350 0.001 0.000 0.279 312 E C -3.012 173.679 176.600 0.151 0.000 0.984 312 E CA -2.298 54.154 56.400 0.087 0.000 0.788 312 E CB 1.360 31.124 29.700 0.106 0.000 1.277 312 E HN -0.295 nan 8.360 nan 0.000 0.455 313 P HA -0.043 nan 4.420 nan 0.000 0.269 313 P C -0.389 177.025 177.300 0.190 0.000 1.217 313 P CA -0.461 62.762 63.100 0.205 0.000 0.783 313 P CB 0.492 32.289 31.700 0.162 0.000 0.898 314 V N 2.765 122.704 119.914 0.041 0.000 2.963 314 V HA 0.008 4.128 4.120 0.001 0.000 0.306 314 V C 0.224 176.346 176.094 0.048 0.000 1.077 314 V CA 0.132 62.343 62.300 -0.149 0.000 1.124 314 V CB -0.166 31.359 31.823 -0.497 0.000 0.987 314 V HN 0.463 nan 8.190 nan 0.000 0.487 315 H N 3.645 122.715 119.070 -0.001 0.000 2.603 315 H HA 0.457 5.013 4.556 0.001 0.000 0.370 315 H C 1.173 176.519 175.328 0.030 0.000 1.225 315 H CA -0.140 55.926 56.048 0.030 0.000 1.410 315 H CB 0.696 30.480 29.762 0.035 0.000 1.495 315 H HN 1.193 nan 8.280 nan 0.000 0.602 316 G N 0.686 109.614 108.800 0.213 0.000 2.333 316 G HA2 -0.199 3.762 3.960 0.001 0.000 0.296 316 G HA3 -0.199 3.762 3.960 0.001 0.000 0.296 316 G C -0.131 174.863 174.900 0.157 0.000 1.059 316 G CA 0.471 45.697 45.100 0.210 0.000 1.050 316 G HN 0.666 nan 8.290 nan 0.000 0.508 317 V N -1.613 118.398 119.914 0.161 0.000 2.315 317 V HA 0.699 4.820 4.120 0.001 0.000 0.265 317 V C 0.034 176.201 176.094 0.122 0.000 1.019 317 V CA -1.430 60.895 62.300 0.041 0.000 0.824 317 V CB -0.577 31.277 31.823 0.051 0.000 1.072 317 V HN 0.891 nan 8.190 nan 0.000 0.448 318 Y N 1.647 121.995 120.300 0.080 0.000 2.432 318 Y HA 0.795 5.346 4.550 0.001 0.000 0.322 318 Y C -0.401 175.574 175.900 0.126 0.000 1.246 318 Y CA -2.510 55.658 58.100 0.114 0.000 1.268 318 Y CB 0.804 39.312 38.460 0.081 0.000 1.276 318 Y HN 0.525 nan 8.280 nan 0.000 0.499 319 Y N 1.743 122.160 120.300 0.195 0.000 2.335 319 Y HA 0.373 4.924 4.550 0.001 0.000 0.339 319 Y C -1.045 174.910 175.900 0.092 0.000 0.987 319 Y CA -1.190 56.941 58.100 0.052 0.000 1.140 319 Y CB 0.937 39.455 38.460 0.096 0.000 1.173 319 Y HN 0.777 nan 8.280 nan 0.000 0.486 320 D N 9.214 129.238 120.400 -0.625 0.000 2.454 320 D HA 0.281 4.922 4.640 0.001 0.000 0.225 320 D C -2.060 173.747 176.300 -0.821 0.000 1.081 320 D CA -2.821 50.890 54.000 -0.482 0.000 0.864 320 D CB 1.538 42.211 40.800 -0.213 0.000 1.040 320 D HN 0.393 nan 8.370 nan 0.000 0.517 321 P HA -0.100 nan 4.420 nan 0.000 0.234 321 P C 0.504 177.701 177.300 -0.172 0.000 1.162 321 P CA 0.506 63.399 63.100 -0.345 0.000 0.759 321 P CB -0.003 31.769 31.700 0.119 0.000 0.813 322 S N -2.547 113.040 115.700 -0.188 0.000 2.540 322 S HA 0.191 4.662 4.470 0.001 0.000 0.218 322 S C 0.726 175.248 174.600 -0.130 0.000 0.977 322 S CA -0.321 57.814 58.200 -0.109 0.000 0.918 322 S CB -0.044 63.112 63.200 -0.074 0.000 0.806 322 S HN 0.073 nan 8.310 nan 0.000 0.496 323 K N 1.422 121.699 120.400 -0.205 0.000 2.208 323 K HA 0.413 4.734 4.320 0.001 0.000 0.247 323 K C -1.259 175.219 176.600 -0.203 0.000 0.953 323 K CA -0.869 55.302 56.287 -0.193 0.000 0.837 323 K CB 0.831 33.197 32.500 -0.222 0.000 1.131 323 K HN 0.050 nan 8.250 nan 0.000 0.431 324 D N 1.442 121.741 120.400 -0.168 0.000 2.399 324 D HA 0.039 4.680 4.640 0.001 0.000 0.241 324 D C -0.556 175.599 176.300 -0.241 0.000 1.133 324 D CA -0.071 53.826 54.000 -0.172 0.000 0.890 324 D CB 0.638 41.349 40.800 -0.149 0.000 1.201 324 D HN 0.043 nan 8.370 nan 0.000 0.432 325 L N 3.166 124.234 121.223 -0.259 0.000 2.264 325 L HA 0.410 4.751 4.340 0.001 0.000 0.289 325 L C -0.472 176.145 176.870 -0.422 0.000 1.044 325 L CA -0.275 54.347 54.840 -0.363 0.000 0.807 325 L CB 0.652 42.503 42.059 -0.346 0.000 1.192 325 L HN 0.272 nan 8.230 nan 0.000 0.425 326 I N 3.906 124.130 120.570 -0.577 0.000 2.493 326 I HA 0.724 4.894 4.170 0.001 0.000 0.298 326 I C -0.214 175.443 176.117 -0.767 0.000 0.998 326 I CA -0.682 60.212 61.300 -0.676 0.000 1.137 326 I CB 1.951 39.472 38.000 -0.800 0.000 1.310 326 I HN 0.702 nan 8.210 nan 0.000 0.445 327 A N 5.205 127.643 122.820 -0.637 0.000 2.359 327 A HA 0.661 4.982 4.320 0.001 0.000 0.303 327 A C -0.873 176.547 177.584 -0.273 0.000 1.066 327 A CA -0.566 51.156 52.037 -0.525 0.000 0.730 327 A CB 1.053 19.528 19.000 -0.874 0.000 1.211 327 A HN 0.739 nan 8.150 nan 0.000 0.439 328 E N 1.328 121.505 120.200 -0.038 0.000 2.221 328 E HA 0.703 5.053 4.350 0.001 0.000 0.268 328 E C -1.125 175.568 176.600 0.155 0.000 0.933 328 E CA -0.596 55.855 56.400 0.085 0.000 0.809 328 E CB 2.328 32.129 29.700 0.169 0.000 1.190 328 E HN 0.607 nan 8.360 nan 0.000 0.406 329 I N 1.694 122.375 120.570 0.185 0.000 2.647 329 I HA 0.227 4.398 4.170 0.001 0.000 0.295 329 I C -1.011 175.249 176.117 0.237 0.000 1.078 329 I CA -0.860 60.597 61.300 0.262 0.000 1.048 329 I CB 2.106 40.289 38.000 0.306 0.000 1.239 329 I HN 0.336 nan 8.210 nan 0.000 0.421 330 Q N 4.268 124.208 119.800 0.234 0.000 2.353 330 Q HA 0.391 4.732 4.340 0.001 0.000 0.268 330 Q C -0.802 175.225 176.000 0.045 0.000 1.045 330 Q CA -0.788 55.093 55.803 0.130 0.000 0.811 330 Q CB 2.617 31.408 28.738 0.088 0.000 1.305 330 Q HN 0.329 nan 8.270 nan 0.000 0.447 331 K N 2.381 122.679 120.400 -0.171 0.000 2.267 331 K HA 0.142 4.463 4.320 0.001 0.000 0.282 331 K C 0.029 176.367 176.600 -0.436 0.000 1.078 331 K CA -0.105 55.772 56.287 -0.683 0.000 0.903 331 K CB 0.679 32.742 32.500 -0.728 0.000 1.111 331 K HN 0.596 nan 8.250 nan 0.000 0.475 332 Q N 2.432 121.977 119.800 -0.424 0.000 2.165 332 Q HA 0.149 4.489 4.340 0.001 0.000 0.197 332 Q C 0.806 176.670 176.000 -0.227 0.000 0.952 332 Q CA 0.996 56.659 55.803 -0.233 0.000 0.848 332 Q CB 0.480 29.139 28.738 -0.131 0.000 0.931 332 Q HN 0.955 nan 8.270 nan 0.000 0.470 333 G N 0.062 108.687 108.800 -0.292 0.000 2.343 333 G HA2 -0.067 3.893 3.960 0.001 0.000 0.465 333 G HA3 -0.067 3.893 3.960 0.001 0.000 0.465 333 G C -1.120 173.714 174.900 -0.109 0.000 1.282 333 G CA -0.436 44.555 45.100 -0.182 0.000 0.996 333 G HN 0.019 nan 8.290 nan 0.000 0.521 334 Q N -1.508 118.267 119.800 -0.042 0.000 2.435 334 Q HA -0.073 4.268 4.340 0.001 0.000 0.286 334 Q C 1.870 177.879 176.000 0.015 0.000 1.229 334 Q CA 2.936 58.732 55.803 -0.012 0.000 0.884 334 Q CB -1.607 27.116 28.738 -0.026 0.000 1.245 334 Q HN 2.819 nan 8.270 nan 0.000 0.488 335 G N -1.250 107.585 108.800 0.059 0.000 2.203 335 G HA2 -0.360 3.601 3.960 0.001 0.000 0.263 335 G HA3 -0.360 3.601 3.960 0.001 0.000 0.263 335 G C -0.025 175.022 174.900 0.245 0.000 1.012 335 G CA 0.683 45.903 45.100 0.201 0.000 0.749 335 G HN 0.365 nan 8.290 nan 0.000 0.512 336 Q N -1.332 118.484 119.800 0.026 0.000 2.235 336 Q HA 0.719 5.060 4.340 0.001 0.000 0.256 336 Q C -0.806 175.122 176.000 -0.120 0.000 0.951 336 Q CA -0.400 55.452 55.803 0.080 0.000 0.890 336 Q CB 0.826 29.571 28.738 0.011 0.000 1.279 336 Q HN 0.366 nan 8.270 nan 0.000 0.444 337 W N 1.083 122.503 121.300 0.200 0.000 2.968 337 W HA 0.398 5.058 4.660 0.001 0.000 0.337 337 W C -0.621 176.057 176.519 0.265 0.000 1.060 337 W CA -0.750 56.737 57.345 0.236 0.000 1.240 337 W CB 1.082 30.724 29.460 0.303 0.000 1.370 337 W HN 0.542 nan 8.180 nan 0.000 0.459 338 T N 0.025 114.791 114.554 0.354 0.000 2.934 338 T HA 0.820 5.171 4.350 0.001 0.000 0.283 338 T C -0.906 173.975 174.700 0.302 0.000 1.005 338 T CA -0.446 61.802 62.100 0.247 0.000 1.041 338 T CB 1.616 70.536 68.868 0.088 0.000 1.042 338 T HN 0.432 nan 8.240 nan 0.000 0.505 339 Y N -1.087 119.235 120.300 0.036 0.000 2.609 339 Y HA 0.778 5.329 4.550 0.001 0.000 0.336 339 Y C -1.485 174.380 175.900 -0.059 0.000 1.129 339 Y CA -1.499 56.605 58.100 0.007 0.000 1.040 339 Y CB 1.392 39.892 38.460 0.066 0.000 1.310 339 Y HN 0.613 nan 8.280 nan 0.000 0.460 340 Q N 2.163 122.015 119.800 0.087 0.000 2.315 340 Q HA 0.685 5.025 4.340 0.001 0.000 0.273 340 Q C -1.547 174.542 176.000 0.149 0.000 1.053 340 Q CA -0.546 55.295 55.803 0.064 0.000 0.817 340 Q CB 3.268 32.049 28.738 0.072 0.000 1.326 340 Q HN 0.745 nan 8.270 nan 0.000 0.423 341 I N 3.426 124.078 120.570 0.138 0.000 2.406 341 I HA 0.610 4.781 4.170 0.001 0.000 0.290 341 I C -0.955 175.163 176.117 0.001 0.000 0.999 341 I CA -1.009 60.269 61.300 -0.037 0.000 1.124 341 I CB 0.635 38.652 38.000 0.028 0.000 1.289 341 I HN 0.682 nan 8.210 nan 0.000 0.441 342 Y N 3.183 123.388 120.300 -0.158 0.000 2.840 342 Y HA 0.506 5.057 4.550 0.001 0.000 0.324 342 Y C -0.242 175.529 175.900 -0.216 0.000 1.378 342 Y CA -0.860 57.144 58.100 -0.160 0.000 1.077 342 Y CB 1.137 39.538 38.460 -0.098 0.000 1.361 342 Y HN 0.407 nan 8.280 nan 0.000 0.459 343 Q N -0.770 119.037 119.800 0.012 0.000 2.313 343 Q HA 0.278 4.619 4.340 0.001 0.000 0.263 343 Q C -0.847 175.180 176.000 0.045 0.000 0.820 343 Q CA 0.069 55.805 55.803 -0.111 0.000 0.974 343 Q CB 1.411 30.018 28.738 -0.219 0.000 1.156 343 Q HN 0.530 nan 8.270 nan 0.000 0.517 344 E N 1.242 121.504 120.200 0.103 0.000 2.246 344 E HA 0.344 4.695 4.350 0.001 0.000 0.266 344 E C -2.686 173.826 176.600 -0.147 0.000 0.880 344 E CA -2.367 54.023 56.400 -0.016 0.000 0.762 344 E CB 1.797 31.434 29.700 -0.104 0.000 1.180 344 E HN -0.122 nan 8.360 nan 0.000 0.416 345 P HA -0.081 nan 4.420 nan 0.000 0.259 345 P C -0.159 176.732 177.300 -0.682 0.000 1.155 345 P CA 1.025 63.652 63.100 -0.788 0.000 0.759 345 P CB -0.138 31.078 31.700 -0.807 0.000 0.753 346 F N 0.044 119.778 119.950 -0.360 0.000 2.590 346 F HA -0.277 4.251 4.527 0.001 0.000 0.471 346 F C 0.708 176.373 175.800 -0.225 0.000 0.551 346 F CA 0.517 58.362 58.000 -0.259 0.000 1.228 346 F CB -1.172 37.681 39.000 -0.245 0.000 1.862 346 F HN 0.321 nan 8.300 nan 0.000 0.271 347 K N 1.996 122.363 120.400 -0.054 0.000 2.319 347 K HA 0.237 4.558 4.320 0.001 0.000 0.237 347 K C -0.395 176.218 176.600 0.020 0.000 1.113 347 K CA -0.422 55.838 56.287 -0.045 0.000 1.072 347 K CB 0.205 32.654 32.500 -0.086 0.000 1.734 347 K HN 0.039 nan 8.250 nan 0.000 0.429 348 N N 2.266 121.002 118.700 0.060 0.000 2.497 348 N HA 0.052 4.792 4.740 0.001 0.000 0.268 348 N C 0.898 176.493 175.510 0.140 0.000 1.171 348 N CA 0.039 53.175 53.050 0.144 0.000 0.948 348 N CB 0.986 39.571 38.487 0.164 0.000 1.069 348 N HN 0.350 nan 8.380 nan 0.000 0.460 349 L N 1.045 122.363 121.223 0.159 0.000 2.341 349 L HA 0.114 4.454 4.340 0.001 0.000 0.214 349 L C 0.889 177.956 176.870 0.328 0.000 1.115 349 L CA 0.732 55.708 54.840 0.228 0.000 0.820 349 L CB -0.001 42.132 42.059 0.122 0.000 0.944 349 L HN 0.526 nan 8.230 nan 0.000 0.452 350 K N -0.268 120.291 120.400 0.265 0.000 2.622 350 K HA 0.255 4.576 4.320 0.001 0.000 0.273 350 K C -1.263 175.404 176.600 0.111 0.000 0.957 350 K CA -0.457 55.967 56.287 0.227 0.000 0.861 350 K CB 1.719 34.415 32.500 0.327 0.000 1.405 350 K HN -0.095 nan 8.250 nan 0.000 0.406 351 T N -0.184 114.371 114.554 0.003 0.000 2.886 351 T HA 0.839 5.189 4.350 0.001 0.000 0.292 351 T C -0.101 174.361 174.700 -0.398 0.000 1.012 351 T CA -0.401 61.599 62.100 -0.167 0.000 0.982 351 T CB 1.744 70.607 68.868 -0.008 0.000 1.018 351 T HN 0.681 nan 8.240 nan 0.000 0.451 352 G N 1.017 109.218 108.800 -0.999 0.000 2.949 352 G HA2 0.723 4.683 3.960 0.001 0.000 0.285 352 G HA3 0.723 4.683 3.960 0.001 0.000 0.285 352 G C -1.779 172.797 174.900 -0.539 0.000 1.395 352 G CA -1.118 43.355 45.100 -1.044 0.000 0.901 352 G HN 0.894 nan 8.290 nan 0.000 0.519 353 K N -1.192 119.219 120.400 0.019 0.000 2.469 353 K HA 0.614 4.935 4.320 0.001 0.000 0.254 353 K C -2.341 174.533 176.600 0.456 0.000 0.939 353 K CA -0.892 55.542 56.287 0.245 0.000 0.812 353 K CB 2.615 35.202 32.500 0.145 0.000 1.301 353 K HN 0.541 nan 8.250 nan 0.000 0.433 354 Y N 1.598 122.096 120.300 0.329 0.000 2.421 354 Y HA 0.604 5.155 4.550 0.001 0.000 0.339 354 Y C -1.682 174.387 175.900 0.281 0.000 0.996 354 Y CA -0.496 57.767 58.100 0.273 0.000 1.046 354 Y CB 2.095 40.696 38.460 0.235 0.000 1.226 354 Y HN 0.707 nan 8.280 nan 0.000 0.445 355 A N 6.798 129.336 122.820 -0.470 0.000 2.317 355 A HA 0.664 4.984 4.320 0.001 0.000 0.327 355 A C -0.609 176.551 177.584 -0.707 0.000 1.178 355 A CA -1.008 50.830 52.037 -0.332 0.000 0.817 355 A CB 0.615 19.513 19.000 -0.170 0.000 1.189 355 A HN 0.919 nan 8.150 nan 0.000 0.489 356 R N 2.405 122.757 120.500 -0.247 0.000 2.734 356 R HA 0.403 4.743 4.340 0.001 0.000 0.266 356 R C -0.292 175.925 176.300 -0.139 0.000 1.044 356 R CA -0.025 55.999 56.100 -0.126 0.000 1.128 356 R CB 0.216 30.582 30.300 0.109 0.000 1.010 356 R HN 0.649 nan 8.270 nan 0.000 0.461 357 M N 1.202 120.770 119.600 -0.053 0.000 2.371 357 M HA 0.371 4.851 4.480 0.001 0.000 0.301 357 M C 0.649 176.947 176.300 -0.003 0.000 1.173 357 M CA -1.002 54.282 55.300 -0.026 0.000 1.020 357 M CB 0.895 33.506 32.600 0.018 0.000 1.490 357 M HN 0.468 nan 8.290 nan 0.000 0.485 358 R N 0.617 121.115 120.500 -0.002 0.000 2.738 358 R HA 0.202 4.543 4.340 0.001 0.000 0.268 358 R C 0.380 176.687 176.300 0.012 0.000 1.062 358 R CA 1.022 57.126 56.100 0.006 0.000 1.158 358 R CB 0.062 30.364 30.300 0.003 0.000 1.046 358 R HN 0.968 nan 8.270 nan 0.000 0.493 359 G N 0.756 109.570 108.800 0.022 0.000 2.326 359 G HA2 -0.111 3.849 3.960 0.001 0.000 0.286 359 G HA3 -0.111 3.849 3.960 0.001 0.000 0.286 359 G C 0.193 175.091 174.900 -0.003 0.000 1.096 359 G CA 0.480 45.588 45.100 0.014 0.000 1.003 359 G HN 0.855 nan 8.290 nan 0.000 0.503 360 A N -1.099 121.735 122.820 0.022 0.000 2.577 360 A HA 0.382 4.702 4.320 0.001 0.000 0.195 360 A C 0.943 178.572 177.584 0.075 0.000 1.407 360 A CA 1.255 53.289 52.037 -0.005 0.000 1.056 360 A CB -0.574 18.415 19.000 -0.018 0.000 1.165 360 A HN 1.054 nan 8.150 nan 0.000 0.472 361 H N 1.366 120.432 119.070 -0.007 0.000 2.390 361 H HA -0.155 4.402 4.556 0.002 0.000 0.298 361 H C 1.666 176.998 175.328 0.008 0.000 1.106 361 H CA 1.979 58.034 56.048 0.011 0.000 1.297 361 H CB 0.377 30.141 29.762 0.003 0.000 1.375 361 H HN 0.482 nan 8.280 nan 0.000 0.509 362 T N -1.764 112.732 114.554 -0.096 0.000 3.086 362 T HA 0.035 4.386 4.350 0.001 0.000 0.250 362 T C 0.523 175.159 174.700 -0.107 0.000 1.074 362 T CA -0.356 61.634 62.100 -0.183 0.000 0.988 362 T CB 0.065 68.821 68.868 -0.186 0.000 0.988 362 T HN 0.146 nan 8.240 nan 0.000 0.530 363 N N 1.170 119.827 118.700 -0.072 0.000 2.573 363 N HA 0.212 4.953 4.740 0.001 0.000 0.262 363 N C -0.511 174.974 175.510 -0.042 0.000 1.029 363 N CA -0.219 52.764 53.050 -0.112 0.000 0.882 363 N CB 1.834 40.181 38.487 -0.234 0.000 1.204 363 N HN -0.132 nan 8.380 nan 0.000 0.519 364 D N 2.099 122.528 120.400 0.047 0.000 2.117 364 D HA -0.101 4.540 4.640 0.001 0.000 0.197 364 D C 1.792 178.177 176.300 0.141 0.000 0.987 364 D CA 1.156 55.277 54.000 0.201 0.000 0.829 364 D CB 0.496 41.442 40.800 0.242 0.000 0.961 364 D HN 0.357 nan 8.370 nan 0.000 0.460 365 V N 0.531 120.487 119.914 0.070 0.000 2.407 365 V HA -0.210 3.910 4.120 0.001 0.000 0.248 365 V C 2.391 178.485 176.094 -0.000 0.000 1.055 365 V CA 1.528 63.908 62.300 0.134 0.000 1.049 365 V CB -0.415 31.548 31.823 0.233 0.000 0.662 365 V HN 0.189 nan 8.190 nan 0.000 0.455 366 K N -0.082 120.073 120.400 -0.408 0.000 2.002 366 K HA -0.253 4.068 4.320 0.001 0.000 0.209 366 K C 2.333 178.788 176.600 -0.242 0.000 1.048 366 K CA 1.894 57.757 56.287 -0.707 0.000 0.930 366 K CB -0.209 31.679 32.500 -1.019 0.000 0.714 366 K HN 0.476 nan 8.250 nan 0.000 0.438 367 Q N 0.584 120.274 119.800 -0.183 0.000 2.062 367 Q HA -0.231 4.109 4.340 0.001 0.000 0.209 367 Q C 2.242 177.950 176.000 -0.487 0.000 0.996 367 Q CA 2.033 57.724 55.803 -0.188 0.000 0.859 367 Q CB -0.200 28.520 28.738 -0.031 0.000 0.920 367 Q HN 0.391 nan 8.270 nan 0.000 0.415 368 L N 0.286 121.203 121.223 -0.510 0.000 2.012 368 L HA -0.214 4.127 4.340 0.001 0.000 0.210 368 L C 2.714 179.504 176.870 -0.134 0.000 1.073 368 L CA 1.977 56.512 54.840 -0.509 0.000 0.748 368 L CB -0.752 41.250 42.059 -0.096 0.000 0.891 368 L HN 0.519 nan 8.230 nan 0.000 0.431 369 T N -4.023 110.639 114.554 0.179 0.000 2.821 369 T HA -0.228 4.122 4.350 0.001 0.000 0.267 369 T C 1.599 176.373 174.700 0.124 0.000 1.046 369 T CA 1.350 63.686 62.100 0.393 0.000 1.139 369 T CB -0.240 68.895 68.868 0.445 0.000 0.871 369 T HN 0.334 nan 8.240 nan 0.000 0.454 370 E N 1.152 121.322 120.200 -0.051 0.000 2.072 370 E HA 0.074 4.424 4.350 0.001 0.000 0.191 370 E C 2.587 178.941 176.600 -0.411 0.000 0.985 370 E CA 0.979 57.299 56.400 -0.134 0.000 0.801 370 E CB -0.402 29.283 29.700 -0.024 0.000 0.750 370 E HN 0.667 nan 8.360 nan 0.000 0.452 371 A N 0.454 122.817 122.820 -0.762 0.000 1.883 371 A HA -0.177 4.144 4.320 0.001 0.000 0.217 371 A C 2.434 179.670 177.584 -0.581 0.000 1.186 371 A CA 1.394 52.716 52.037 -1.192 0.000 0.624 371 A CB -0.775 17.549 19.000 -1.127 0.000 0.822 371 A HN 0.165 nan 8.150 nan 0.000 0.444 372 V N 0.094 119.794 119.914 -0.356 0.000 2.332 372 V HA -0.344 3.777 4.120 0.001 0.000 0.248 372 V C 2.657 178.687 176.094 -0.108 0.000 1.055 372 V CA 2.380 64.481 62.300 -0.333 0.000 1.038 372 V CB -0.921 30.709 31.823 -0.321 0.000 0.651 372 V HN 0.671 nan 8.190 nan 0.000 0.450 373 Q N -0.643 119.123 119.800 -0.056 0.000 2.083 373 Q HA -0.165 4.176 4.340 0.001 0.000 0.198 373 Q C 2.439 178.467 176.000 0.046 0.000 0.969 373 Q CA 0.972 56.796 55.803 0.034 0.000 0.838 373 Q CB -0.264 28.317 28.738 -0.263 0.000 0.900 373 Q HN 0.403 nan 8.270 nan 0.000 0.436 374 K N 1.569 121.894 120.400 -0.124 0.000 2.009 374 K HA -0.167 4.153 4.320 0.001 0.000 0.210 374 K C 1.914 178.410 176.600 -0.174 0.000 1.049 374 K CA 1.418 57.625 56.287 -0.133 0.000 0.929 374 K CB -0.388 31.976 32.500 -0.227 0.000 0.714 374 K HN 0.216 nan 8.250 nan 0.000 0.440 375 I N 0.692 121.112 120.570 -0.250 0.000 2.208 375 I HA -0.277 3.894 4.170 0.001 0.000 0.245 375 I C 2.252 178.349 176.117 -0.034 0.000 1.097 375 I CA 1.474 62.620 61.300 -0.257 0.000 1.363 375 I CB -0.421 37.443 38.000 -0.227 0.000 1.051 375 I HN 0.186 nan 8.210 nan 0.000 0.413 376 T N -0.094 114.536 114.554 0.127 0.000 2.708 376 T HA -0.167 4.183 4.350 0.001 0.000 0.266 376 T C 1.929 176.520 174.700 -0.182 0.000 1.037 376 T CA 2.027 64.126 62.100 -0.002 0.000 1.146 376 T CB -0.365 68.455 68.868 -0.080 0.000 0.865 376 T HN 0.363 nan 8.240 nan 0.000 0.435 377 T N 2.028 116.560 114.554 -0.037 0.000 2.699 377 T HA -0.154 4.197 4.350 0.001 0.000 0.268 377 T C 1.903 176.574 174.700 -0.048 0.000 1.036 377 T CA 1.424 63.554 62.100 0.049 0.000 1.147 377 T CB -0.325 68.666 68.868 0.205 0.000 0.862 377 T HN 0.533 nan 8.240 nan 0.000 0.446 378 E N 0.520 120.617 120.200 -0.171 0.000 2.110 378 E HA -0.088 4.263 4.350 0.001 0.000 0.193 378 E C 2.618 179.125 176.600 -0.155 0.000 0.988 378 E CA 1.114 57.334 56.400 -0.302 0.000 0.804 378 E CB -0.070 29.283 29.700 -0.579 0.000 0.745 378 E HN 0.361 nan 8.360 nan 0.000 0.458 379 S N 0.904 116.551 115.700 -0.089 0.000 2.351 379 S HA -0.175 4.296 4.470 0.001 0.000 0.220 379 S C 2.069 176.576 174.600 -0.154 0.000 1.035 379 S CA 1.104 59.346 58.200 0.070 0.000 1.031 379 S CB -0.284 62.944 63.200 0.046 0.000 0.928 379 S HN 0.223 nan 8.310 nan 0.000 0.433 380 I N 1.323 121.687 120.570 -0.344 0.000 2.163 380 I HA -0.143 4.027 4.170 0.001 0.000 0.243 380 I C 2.095 177.913 176.117 -0.498 0.000 1.085 380 I CA 1.006 61.989 61.300 -0.529 0.000 1.347 380 I CB -0.727 36.836 38.000 -0.728 0.000 1.044 380 I HN 0.116 nan 8.210 nan 0.000 0.408 381 V N 0.953 120.657 119.914 -0.349 0.000 2.982 381 V HA -0.212 3.908 4.120 0.001 0.000 0.265 381 V C 1.970 177.919 176.094 -0.242 0.000 1.122 381 V CA 1.700 63.856 62.300 -0.239 0.000 1.143 381 V CB -0.381 31.500 31.823 0.097 0.000 0.726 381 V HN 0.386 nan 8.190 nan 0.000 0.507 382 I N -2.859 117.456 120.570 -0.426 0.000 3.443 382 I HA 0.047 4.218 4.170 0.001 0.000 0.277 382 I C 1.833 177.399 176.117 -0.918 0.000 1.169 382 I CA 0.521 61.387 61.300 -0.723 0.000 1.419 382 I CB 0.186 37.390 38.000 -1.327 0.000 1.331 382 I HN 0.301 nan 8.210 nan 0.000 0.458 383 W N 0.501 121.426 121.300 -0.624 0.000 2.901 383 W HA 0.386 5.047 4.660 0.001 0.000 0.281 383 W C 1.312 177.190 176.519 -1.070 0.000 1.167 383 W CA 0.751 57.581 57.345 -0.858 0.000 1.506 383 W CB 0.019 29.013 29.460 -0.777 0.000 0.985 383 W HN 0.270 nan 8.180 nan 0.000 0.590 384 G N 1.875 110.160 108.800 -0.858 0.000 2.142 384 G HA2 -0.250 3.710 3.960 0.001 0.000 0.225 384 G HA3 -0.250 3.710 3.960 0.001 0.000 0.225 384 G C -0.059 174.751 174.900 -0.151 0.000 1.015 384 G CA 0.209 44.998 45.100 -0.518 0.000 0.716 384 G HN 0.225 nan 8.290 nan 0.000 0.508 385 K N -0.524 119.756 120.400 -0.201 0.000 2.533 385 K HA 0.706 5.026 4.320 0.001 0.000 0.272 385 K C -0.193 176.277 176.600 -0.217 0.000 0.985 385 K CA -0.404 55.815 56.287 -0.113 0.000 0.876 385 K CB 1.684 34.188 32.500 0.007 0.000 1.452 385 K HN 0.301 nan 8.250 nan 0.000 0.439 386 T N -0.532 113.926 114.554 -0.160 0.000 2.824 386 T HA 0.530 4.880 4.350 0.001 0.000 0.280 386 T C -2.324 172.313 174.700 -0.104 0.000 0.995 386 T CA -1.770 60.233 62.100 -0.162 0.000 1.009 386 T CB 1.336 70.148 68.868 -0.093 0.000 0.955 386 T HN 0.269 nan 8.240 nan 0.000 0.452 387 P HA 0.420 nan 4.420 nan 0.000 0.281 387 P C -1.030 176.148 177.300 -0.203 0.000 1.281 387 P CA -0.920 62.015 63.100 -0.275 0.000 0.811 387 P CB 1.074 32.480 31.700 -0.490 0.000 1.154 388 K N 0.552 120.799 120.400 -0.255 0.000 2.234 388 K HA 0.414 4.735 4.320 0.001 0.000 0.277 388 K C -0.480 176.009 176.600 -0.186 0.000 1.038 388 K CA -0.317 55.894 56.287 -0.126 0.000 0.888 388 K CB 0.395 32.812 32.500 -0.139 0.000 1.091 388 K HN 0.305 nan 8.250 nan 0.000 0.467 389 F N 1.812 121.699 119.950 -0.105 0.000 2.379 389 F HA 0.271 4.798 4.527 0.001 0.000 0.332 389 F C 0.680 176.370 175.800 -0.183 0.000 1.096 389 F CA -0.520 57.402 58.000 -0.129 0.000 1.105 389 F CB 1.110 40.038 39.000 -0.120 0.000 1.189 389 F HN 0.168 nan 8.300 nan 0.000 0.515 390 K N 4.118 124.533 120.400 0.024 0.000 2.414 390 K HA 0.413 4.733 4.320 0.001 0.000 0.251 390 K C -1.145 175.426 176.600 -0.048 0.000 1.037 390 K CA -0.270 55.990 56.287 -0.045 0.000 0.980 390 K CB 0.710 33.210 32.500 -0.001 0.000 1.280 390 K HN 0.492 nan 8.250 nan 0.000 0.451 391 L N 5.535 126.619 121.223 -0.232 0.000 2.278 391 L HA 0.265 4.606 4.340 0.001 0.000 0.287 391 L C -1.791 175.048 176.870 -0.052 0.000 1.072 391 L CA -1.894 52.786 54.840 -0.266 0.000 0.819 391 L CB 0.679 42.284 42.059 -0.756 0.000 1.176 391 L HN 0.329 nan 8.230 nan 0.000 0.435 392 P HA 0.236 nan 4.420 nan 0.000 0.244 392 P C -0.573 176.829 177.300 0.171 0.000 1.769 392 P CA 0.294 63.471 63.100 0.129 0.000 1.102 392 P CB 0.673 32.467 31.700 0.156 0.000 1.937 393 I N -0.040 120.646 120.570 0.192 0.000 2.842 393 I HA 0.168 4.339 4.170 0.001 0.000 0.296 393 I C -1.200 175.038 176.117 0.201 0.000 1.538 393 I CA -0.945 60.487 61.300 0.219 0.000 0.994 393 I CB 2.882 41.045 38.000 0.272 0.000 1.372 393 I HN -0.031 nan 8.210 nan 0.000 0.478 394 Q N 5.513 125.367 119.800 0.090 0.000 2.297 394 Q HA 0.083 4.424 4.340 0.001 0.000 0.267 394 Q C 0.980 176.806 176.000 -0.291 0.000 1.006 394 Q CA 0.184 55.950 55.803 -0.062 0.000 0.896 394 Q CB 1.305 30.032 28.738 -0.019 0.000 1.186 394 Q HN 0.590 nan 8.270 nan 0.000 0.392 395 K N 3.368 123.280 120.400 -0.812 0.000 2.097 395 K HA -0.314 4.007 4.320 0.001 0.000 0.214 395 K C 0.874 177.146 176.600 -0.547 0.000 1.052 395 K CA 2.456 57.888 56.287 -1.425 0.000 0.932 395 K CB 0.215 31.981 32.500 -1.222 0.000 0.716 395 K HN 0.637 nan 8.250 nan 0.000 0.455 396 E N -0.379 119.640 120.200 -0.301 0.000 2.106 396 E HA -0.101 4.249 4.350 0.001 0.000 0.192 396 E C 1.990 178.526 176.600 -0.106 0.000 0.984 396 E CA 1.665 57.962 56.400 -0.172 0.000 0.806 396 E CB -0.188 29.439 29.700 -0.121 0.000 0.750 396 E HN 0.327 nan 8.360 nan 0.000 0.458 397 T N 0.639 115.185 114.554 -0.013 0.000 2.652 397 T HA -0.200 4.151 4.350 0.001 0.000 0.267 397 T C 1.239 176.059 174.700 0.200 0.000 1.039 397 T CA 1.330 63.519 62.100 0.148 0.000 1.153 397 T CB -0.376 68.620 68.868 0.213 0.000 0.863 397 T HN 0.415 nan 8.240 nan 0.000 0.428 398 W N 2.065 123.355 121.300 -0.015 0.000 2.353 398 W HA -0.118 4.542 4.660 0.000 0.000 0.319 398 W C 1.898 178.393 176.519 -0.040 0.000 1.207 398 W CA 1.347 58.691 57.345 -0.001 0.000 1.291 398 W CB -0.449 28.991 29.460 -0.033 0.000 1.159 398 W HN 0.376 nan 8.180 nan 0.000 0.478 399 E N -0.396 119.760 120.200 -0.074 0.000 2.333 399 E HA -0.197 4.154 4.350 0.001 0.000 0.200 399 E C 1.972 178.400 176.600 -0.287 0.000 1.010 399 E CA 1.799 58.089 56.400 -0.183 0.000 0.841 399 E CB -0.097 29.505 29.700 -0.163 0.000 0.757 399 E HN 0.229 nan 8.360 nan 0.000 0.508 400 T N -0.904 113.430 114.554 -0.367 0.000 2.939 400 T HA -0.060 4.291 4.350 0.001 0.000 0.254 400 T C 0.822 175.069 174.700 -0.754 0.000 1.041 400 T CA 0.861 62.563 62.100 -0.664 0.000 1.142 400 T CB -0.048 68.243 68.868 -0.962 0.000 0.874 400 T HN 0.365 nan 8.240 nan 0.000 0.452 401 W N 0.562 121.715 121.300 -0.245 0.000 2.975 401 W HA 0.311 4.971 4.660 0.000 0.000 0.316 401 W C 1.884 178.069 176.519 -0.557 0.000 1.131 401 W CA -1.353 55.789 57.345 -0.339 0.000 1.624 401 W CB -0.405 28.985 29.460 -0.118 0.000 1.038 401 W HN 0.271 nan 8.180 nan 0.000 0.571 402 W N 1.178 122.072 121.300 -0.677 0.000 2.321 402 W HA -0.257 4.403 4.660 0.000 0.000 0.306 402 W C 1.648 177.895 176.519 -0.453 0.000 1.217 402 W CA 2.197 59.008 57.345 -0.890 0.000 1.257 402 W CB -1.927 26.422 29.460 -1.851 0.000 1.145 402 W HN -0.029 nan 8.180 nan 0.000 0.509 403 T N 0.910 114.498 114.554 -1.610 0.000 3.052 403 T HA -0.175 4.175 4.350 0.001 0.000 0.270 403 T C 1.543 175.979 174.700 -0.439 0.000 1.147 403 T CA 1.806 63.172 62.100 -1.224 0.000 1.089 403 T CB -0.253 67.832 68.868 -1.306 0.000 0.875 403 T HN 0.148 nan 8.240 nan 0.000 0.541 404 E N -0.100 119.763 120.200 -0.561 0.000 2.318 404 E HA 0.059 4.410 4.350 0.001 0.000 0.193 404 E C 0.588 176.893 176.600 -0.492 0.000 0.998 404 E CA 0.707 56.777 56.400 -0.549 0.000 0.859 404 E CB 0.080 29.288 29.700 -0.820 0.000 0.812 404 E HN 0.834 nan 8.360 nan 0.000 0.492 405 Y N -1.834 118.508 120.300 0.069 0.000 2.557 405 Y HA 0.174 4.725 4.550 0.001 0.000 0.247 405 Y C 0.826 176.812 175.900 0.144 0.000 1.164 405 Y CA -0.846 57.302 58.100 0.080 0.000 1.218 405 Y CB 0.440 38.935 38.460 0.057 0.000 1.210 405 Y HN -0.022 nan 8.280 nan 0.000 0.529 406 W N 2.963 124.284 121.300 0.035 0.000 2.261 406 W HA 0.196 4.856 4.660 0.001 0.000 0.323 406 W C -0.033 176.505 176.519 0.031 0.000 1.243 406 W CA 0.263 57.662 57.345 0.091 0.000 1.210 406 W CB 1.239 30.784 29.460 0.141 0.000 1.149 406 W HN 0.250 nan 8.180 nan 0.000 0.562 407 Q N 2.812 122.363 119.800 -0.414 0.000 2.101 407 Q HA 0.189 4.530 4.340 0.001 0.000 0.236 407 Q C 0.419 176.152 176.000 -0.445 0.000 0.772 407 Q CA -0.231 55.393 55.803 -0.299 0.000 0.944 407 Q CB 1.342 29.943 28.738 -0.228 0.000 1.171 407 Q HN 0.388 nan 8.270 nan 0.000 0.463 408 A N 0.864 123.150 122.820 -0.890 0.000 2.313 408 A HA 0.301 4.622 4.320 0.001 0.000 0.261 408 A C 1.150 178.476 177.584 -0.430 0.000 1.090 408 A CA 0.335 51.810 52.037 -0.936 0.000 0.807 408 A CB 0.362 18.221 19.000 -1.902 0.000 1.055 408 A HN 0.242 nan 8.150 nan 0.000 0.492 409 T N -2.278 111.975 114.554 -0.501 0.000 3.044 409 T HA 0.135 4.486 4.350 0.001 0.000 0.250 409 T C 0.419 175.199 174.700 0.134 0.000 1.081 409 T CA 0.043 62.083 62.100 -0.099 0.000 1.040 409 T CB -0.241 68.600 68.868 -0.045 0.000 0.962 409 T HN 0.680 nan 8.240 nan 0.000 0.506 410 W N 0.860 122.447 121.300 0.479 0.000 2.509 410 W HA 0.756 5.416 4.660 0.001 0.000 0.351 410 W C -1.103 175.812 176.519 0.659 0.000 1.107 410 W CA -1.792 55.848 57.345 0.490 0.000 1.264 410 W CB 0.656 30.419 29.460 0.504 0.000 1.312 410 W HN -0.087 nan 8.180 nan 0.000 0.608 411 I N 3.482 124.563 120.570 0.851 0.000 2.468 411 I HA 0.208 4.378 4.170 0.001 0.000 0.285 411 I C -1.881 174.442 176.117 0.344 0.000 1.039 411 I CA -2.255 59.398 61.300 0.587 0.000 1.074 411 I CB 1.973 40.120 38.000 0.244 0.000 1.228 411 I HN -0.002 nan 8.210 nan 0.000 0.436 412 P HA 0.201 nan 4.420 nan 0.000 0.275 412 P C -0.676 176.510 177.300 -0.190 0.000 1.266 412 P CA -0.298 62.919 63.100 0.195 0.000 0.793 412 P CB 1.040 32.992 31.700 0.419 0.000 1.074 413 E N -0.457 119.671 120.200 -0.119 0.000 2.277 413 E HA 0.373 4.724 4.350 0.001 0.000 0.274 413 E C -0.805 175.697 176.600 -0.164 0.000 1.022 413 E CA -0.168 56.036 56.400 -0.327 0.000 0.853 413 E CB 0.735 30.331 29.700 -0.174 0.000 1.086 413 E HN 0.453 nan 8.360 nan 0.000 0.397 414 W N 0.744 121.939 121.300 -0.175 0.000 3.042 414 W HA 0.501 5.162 4.660 0.002 0.000 0.342 414 W C -1.113 175.136 176.519 -0.449 0.000 1.240 414 W CA -1.010 56.132 57.345 -0.337 0.000 1.166 414 W CB 0.235 29.337 29.460 -0.598 0.000 1.469 414 W HN 0.522 nan 8.180 nan 0.000 0.579 415 E N 0.082 120.115 120.200 -0.278 0.000 2.430 415 E HA 0.731 5.082 4.350 0.001 0.000 0.279 415 E C -1.952 174.228 176.600 -0.700 0.000 1.003 415 E CA -1.052 55.135 56.400 -0.355 0.000 0.801 415 E CB 2.317 31.963 29.700 -0.090 0.000 1.313 415 E HN 0.256 nan 8.360 nan 0.000 0.459 416 F N 0.802 120.739 119.950 -0.023 0.000 2.458 416 F HA 0.541 5.069 4.527 0.002 0.000 0.336 416 F C 0.202 175.995 175.800 -0.011 0.000 1.114 416 F CA -0.815 57.152 58.000 -0.054 0.000 0.987 416 F CB 1.962 40.923 39.000 -0.066 0.000 1.130 416 F HN 0.488 nan 8.300 nan 0.000 0.458 417 V N -0.367 119.623 119.914 0.127 0.000 3.204 417 V HA 0.638 4.758 4.120 0.001 0.000 0.316 417 V C -0.665 175.486 176.094 0.096 0.000 1.160 417 V CA -0.956 61.402 62.300 0.097 0.000 1.044 417 V CB 2.232 34.096 31.823 0.068 0.000 1.136 417 V HN 0.689 nan 8.190 nan 0.000 0.455 418 N N 0.772 119.516 118.700 0.074 0.000 2.886 418 N HA 0.260 5.001 4.740 0.001 0.000 0.285 418 N C -0.225 175.313 175.510 0.047 0.000 1.706 418 N CA -0.193 52.892 53.050 0.059 0.000 0.904 418 N CB 0.747 39.264 38.487 0.048 0.000 1.224 418 N HN 0.848 nan 8.380 nan 0.000 0.488 419 T N 2.559 117.144 114.554 0.052 0.000 2.658 419 T HA -0.049 4.302 4.350 0.001 0.000 0.252 419 T C -2.088 172.617 174.700 0.009 0.000 1.021 419 T CA 0.138 62.263 62.100 0.041 0.000 1.169 419 T CB 0.035 68.925 68.868 0.037 0.000 1.015 419 T HN 0.188 nan 8.240 nan 0.000 0.489 420 P HA 0.202 nan 4.420 nan 0.000 0.275 420 P C -1.803 175.428 177.300 -0.115 0.000 1.227 420 P CA -1.491 61.586 63.100 -0.037 0.000 0.781 420 P CB 0.484 32.179 31.700 -0.007 0.000 0.906 421 P HA -0.175 nan 4.420 nan 0.000 0.213 421 P C 1.418 178.494 177.300 -0.374 0.000 1.170 421 P CA 1.390 64.367 63.100 -0.205 0.000 0.902 421 P CB -0.218 31.381 31.700 -0.169 0.000 0.789 422 L N -0.871 120.036 121.223 -0.527 0.000 1.976 422 L HA -0.169 4.172 4.340 0.001 0.000 0.223 422 L C 1.565 177.598 176.870 -1.395 0.000 1.081 422 L CA 1.230 55.398 54.840 -1.120 0.000 0.784 422 L CB -1.664 39.618 42.059 -1.295 0.000 0.896 422 L HN -0.073 nan 8.230 nan 0.000 0.438 423 V N 1.403 120.787 119.914 -0.883 0.000 2.415 423 V HA -0.028 4.093 4.120 0.001 0.000 0.252 423 V C 0.776 176.742 176.094 -0.213 0.000 1.043 423 V CA 1.433 63.511 62.300 -0.369 0.000 1.149 423 V CB -0.420 31.440 31.823 0.062 0.000 1.143 423 V HN 0.619 nan 8.190 nan 0.000 0.478 424 K N 3.580 123.823 120.400 -0.260 0.000 1.335 424 K HA -0.068 4.252 4.320 0.001 0.000 0.085 424 K C 1.152 177.648 176.600 -0.173 0.000 2.442 424 K CA 0.474 56.690 56.287 -0.117 0.000 1.048 424 K CB -0.788 31.622 32.500 -0.149 0.000 2.722 424 K HN 0.518 nan 8.250 nan 0.000 0.345 425 L N 0.923 121.922 121.223 -0.374 0.000 2.240 425 L HA 0.063 4.404 4.340 0.001 0.000 0.211 425 L C 1.244 177.989 176.870 -0.208 0.000 1.106 425 L CA 0.865 55.510 54.840 -0.324 0.000 0.793 425 L CB -0.113 41.652 42.059 -0.490 0.000 0.927 425 L HN 0.388 nan 8.230 nan 0.000 0.446 426 W N -1.377 119.673 121.300 -0.417 0.000 2.863 426 W HA 0.032 4.694 4.660 0.003 0.000 0.258 426 W C 1.391 177.560 176.519 -0.582 0.000 1.298 426 W CA 0.011 56.914 57.345 -0.737 0.000 1.451 426 W CB -0.438 27.904 29.460 -1.863 0.000 1.107 426 W HN 0.195 nan 8.180 nan 0.000 0.641 427 Y N -0.146 120.146 120.300 -0.014 0.000 2.467 427 Y HA 0.163 4.713 4.550 0.001 0.000 0.250 427 Y C 1.445 177.399 175.900 0.090 0.000 1.155 427 Y CA -0.097 58.064 58.100 0.101 0.000 1.249 427 Y CB -0.128 38.392 38.460 0.100 0.000 1.146 427 Y HN -0.188 nan 8.280 nan 0.000 0.524 428 Q N 0.000 119.909 119.800 0.182 0.000 2.315 428 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 428 Q CA 0.000 55.877 55.803 0.123 0.000 1.022 428 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481