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 1vl0_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXKILITGAN GQLGREIQKQ LKGKNVEVIP TDVQDLDITN VLAVNKFFNE DATA SEQUENCE KKPNVVINCA AHTAVDKCEE QYDLAYKINA IGPKNLAAAA YSVGAEIVQI DATA SEQUENCE STDYVFDGEA KEPITEFDEV NPQSAYGKTK LEGENFVKAL NPKYYIVRTA DATA SEQUENCE WLYGDGNNFV KTXINLGKTH DELKVVHDQV GTPTSTVDLA RVVLKVIDEK DATA SEQUENCE NYGTFHCTCK GICSWYDFAV EIFRLTGIDV KVTPCTTEEF PRPAKRPKYS DATA SEQUENCE VLRNYXLELT TGDITREWKE SLKEYIDLLQ 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.329 175.328 0.002 0.000 0.993 0 H CA 0.000 56.048 56.048 0.000 0.000 1.023 0 H CB 0.000 29.763 29.762 0.002 0.000 1.292 3 I N 5.225 125.801 120.570 0.009 0.000 2.382 3 I HA 0.218 4.388 4.170 -0.000 0.000 0.285 3 I C -0.364 175.761 176.117 0.014 0.000 1.007 3 I CA -1.095 60.215 61.300 0.017 0.000 1.142 3 I CB 1.317 39.325 38.000 0.013 0.000 1.289 3 I HN 0.406 nan 8.210 nan 0.000 0.453 4 L N 8.744 129.973 121.223 0.010 0.000 2.319 4 L HA 0.476 4.816 4.340 -0.000 0.000 0.280 4 L C -0.554 176.327 176.870 0.019 0.000 1.099 4 L CA 0.386 55.228 54.840 0.004 0.000 0.828 4 L CB 0.475 42.495 42.059 -0.065 0.000 1.150 4 L HN 0.382 nan 8.230 nan 0.000 0.442 5 I N 4.545 125.123 120.570 0.012 0.000 2.378 5 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 5 I C 0.104 176.218 176.117 -0.004 0.000 0.992 5 I CA -0.524 60.785 61.300 0.015 0.000 1.154 5 I CB 1.738 39.746 38.000 0.015 0.000 1.315 5 I HN 0.700 nan 8.210 nan 0.000 0.448 6 T N 1.171 115.728 114.554 0.006 0.000 2.902 6 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 6 T C 0.860 175.566 174.700 0.009 0.000 1.009 6 T CA -0.158 61.936 62.100 -0.010 0.000 1.051 6 T CB 1.660 70.528 68.868 0.000 0.000 0.999 6 T HN 1.050 nan 8.240 nan 0.000 0.474 7 G N 0.790 109.590 108.800 0.001 0.000 2.273 7 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.280 7 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.280 7 G C 0.895 175.803 174.900 0.015 0.000 1.047 7 G CA 0.074 45.181 45.100 0.012 0.000 0.869 7 G HN 1.469 nan 8.290 nan 0.000 0.502 8 A N -0.355 122.470 122.820 0.009 0.000 2.066 8 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 8 A C 1.971 179.565 177.584 0.017 0.000 1.157 8 A CA 1.872 53.917 52.037 0.013 0.000 0.670 8 A CB -0.201 18.805 19.000 0.009 0.000 0.804 8 A HN 0.653 nan 8.150 nan 0.000 0.453 9 N N -0.094 118.615 118.700 0.015 0.000 2.467 9 N HA 0.091 4.831 4.740 -0.000 0.000 0.184 9 N C 0.966 176.491 175.510 0.025 0.000 1.106 9 N CA 0.748 53.809 53.050 0.019 0.000 0.892 9 N CB -0.175 38.320 38.487 0.014 0.000 0.969 9 N HN 0.374 nan 8.380 nan 0.000 0.454 10 G N -0.551 108.265 108.800 0.026 0.000 2.621 10 G HA2 0.019 3.979 3.960 -0.000 0.000 0.271 10 G HA3 0.019 3.979 3.960 -0.000 0.000 0.271 10 G C 0.525 175.449 174.900 0.039 0.000 1.236 10 G CA -0.308 44.811 45.100 0.032 0.000 0.958 10 G HN 0.290 nan 8.290 nan 0.000 0.512 11 Q N -1.164 118.663 119.800 0.046 0.000 2.014 11 Q HA -0.192 4.148 4.340 -0.000 0.000 0.207 11 Q C 2.513 178.534 176.000 0.035 0.000 0.993 11 Q CA 1.524 57.357 55.803 0.050 0.000 0.850 11 Q CB -0.328 28.441 28.738 0.051 0.000 0.916 11 Q HN 0.400 nan 8.270 nan 0.000 0.417 12 L N 0.557 121.796 121.223 0.026 0.000 2.056 12 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 12 L C 2.156 179.037 176.870 0.018 0.000 1.078 12 L CA 2.165 57.014 54.840 0.015 0.000 0.749 12 L CB -1.015 41.054 42.059 0.016 0.000 0.901 12 L HN 0.208 nan 8.230 nan 0.000 0.433 13 G N -0.631 108.183 108.800 0.024 0.000 2.469 13 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 13 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 13 G C 1.775 176.687 174.900 0.021 0.000 1.150 13 G CA 0.952 46.065 45.100 0.022 0.000 0.763 13 G HN 0.398 nan 8.290 nan 0.000 0.561 14 R N -0.151 120.366 120.500 0.028 0.000 2.075 14 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 14 R C 2.478 178.796 176.300 0.030 0.000 1.126 14 R CA 1.310 57.429 56.100 0.031 0.000 0.963 14 R CB -0.197 30.128 30.300 0.042 0.000 0.858 14 R HN 0.367 nan 8.270 nan 0.000 0.435 15 E N 1.161 121.379 120.200 0.029 0.000 2.106 15 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 15 E C 1.713 178.320 176.600 0.011 0.000 0.984 15 E CA 1.108 57.523 56.400 0.024 0.000 0.806 15 E CB -0.104 29.607 29.700 0.019 0.000 0.750 15 E HN 0.258 nan 8.360 nan 0.000 0.458 16 I N 0.482 121.055 120.570 0.005 0.000 2.179 16 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 16 I C 2.485 178.603 176.117 0.001 0.000 1.088 16 I CA 1.379 62.677 61.300 -0.004 0.000 1.357 16 I CB -0.353 37.644 38.000 -0.006 0.000 1.051 16 I HN 0.227 nan 8.210 nan 0.000 0.409 17 Q N 0.550 120.354 119.800 0.008 0.000 2.096 17 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 17 Q C 2.235 178.240 176.000 0.009 0.000 0.982 17 Q CA 1.792 57.600 55.803 0.009 0.000 0.850 17 Q CB -0.192 28.554 28.738 0.014 0.000 0.901 17 Q HN 0.412 nan 8.270 nan 0.000 0.422 18 K N 0.834 121.242 120.400 0.013 0.000 2.026 18 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 18 K C 1.955 178.561 176.600 0.009 0.000 1.048 18 K CA 1.395 57.690 56.287 0.015 0.000 0.929 18 K CB 0.101 32.615 32.500 0.024 0.000 0.713 18 K HN 0.179 nan 8.250 nan 0.000 0.439 19 Q N -0.007 119.795 119.800 0.004 0.000 2.297 19 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 19 Q C 1.749 177.744 176.000 -0.008 0.000 0.962 19 Q CA 0.737 56.538 55.803 -0.004 0.000 0.879 19 Q CB 0.195 28.926 28.738 -0.011 0.000 0.947 19 Q HN 0.362 nan 8.270 nan 0.000 0.462 20 L N -0.144 121.075 121.223 -0.007 0.000 2.567 20 L HA 0.026 4.366 4.340 -0.000 0.000 0.225 20 L C 0.661 177.529 176.870 -0.004 0.000 1.119 20 L CA -0.099 54.736 54.840 -0.008 0.000 0.871 20 L CB 0.299 42.353 42.059 -0.008 0.000 1.036 20 L HN -0.190 nan 8.230 nan 0.000 0.459 21 K N 0.253 120.653 120.400 0.000 0.000 2.484 21 K HA 0.251 4.571 4.320 -0.000 0.000 0.280 21 K C 1.178 177.778 176.600 -0.000 0.000 1.013 21 K CA 0.737 57.025 56.287 0.002 0.000 1.029 21 K CB 0.388 32.891 32.500 0.005 0.000 0.902 21 K HN 0.568 nan 8.250 nan 0.000 0.481 22 G N 1.673 110.473 108.800 -0.000 0.000 2.212 22 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.266 22 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.266 22 G C 0.195 175.093 174.900 -0.003 0.000 0.978 22 G CA 0.740 45.840 45.100 -0.001 0.000 0.632 22 G HN 0.549 nan 8.290 nan 0.000 0.537 23 K N 0.133 120.530 120.400 -0.005 0.000 2.120 23 K HA 0.473 4.793 4.320 -0.000 0.000 0.245 23 K C 0.472 177.069 176.600 -0.006 0.000 1.024 23 K CA -0.644 55.639 56.287 -0.007 0.000 0.906 23 K CB 0.247 32.741 32.500 -0.011 0.000 1.051 23 K HN 0.143 nan 8.250 nan 0.000 0.491 24 N N 0.805 119.501 118.700 -0.006 0.000 3.245 24 N HA 0.163 4.903 4.740 -0.000 0.000 0.296 24 N C -1.579 173.929 175.510 -0.004 0.000 1.254 24 N CA -0.301 52.746 53.050 -0.005 0.000 1.190 24 N CB -0.259 38.225 38.487 -0.004 0.000 1.460 24 N HN 0.320 nan 8.380 nan 0.000 0.538 25 V N -1.742 118.170 119.914 -0.004 0.000 2.971 25 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 25 V C -0.498 175.595 176.094 -0.002 0.000 1.130 25 V CA -1.187 61.111 62.300 -0.003 0.000 0.964 25 V CB 1.940 33.760 31.823 -0.005 0.000 1.029 25 V HN 0.261 nan 8.190 nan 0.000 0.427 26 E N 2.347 122.546 120.200 -0.002 0.000 2.081 26 E HA 0.595 4.945 4.350 -0.000 0.000 0.281 26 E C -1.234 175.366 176.600 0.001 0.000 0.986 26 E CA -0.578 55.821 56.400 -0.002 0.000 0.796 26 E CB 1.763 31.459 29.700 -0.007 0.000 1.085 26 E HN 0.732 nan 8.360 nan 0.000 0.398 27 V N 6.506 126.422 119.914 0.004 0.000 2.439 27 V HA 0.311 4.431 4.120 -0.000 0.000 0.282 27 V C 0.206 176.310 176.094 0.016 0.000 1.039 27 V CA -0.499 61.806 62.300 0.009 0.000 0.913 27 V CB 1.294 33.122 31.823 0.008 0.000 0.983 27 V HN 0.649 nan 8.190 nan 0.000 0.460 28 I N 7.152 127.738 120.570 0.026 0.000 2.502 28 I HA 0.332 4.502 4.170 -0.000 0.000 0.276 28 I C -2.457 173.690 176.117 0.050 0.000 1.057 28 I CA -1.744 59.587 61.300 0.052 0.000 1.163 28 I CB 1.825 39.875 38.000 0.083 0.000 1.288 28 I HN 0.445 nan 8.210 nan 0.000 0.479 29 P HA 0.259 nan 4.420 nan 0.000 0.286 29 P C -0.540 176.774 177.300 0.022 0.000 1.269 29 P CA -0.089 63.025 63.100 0.024 0.000 0.787 29 P CB 1.367 33.079 31.700 0.021 0.000 0.920 30 T N -0.344 114.204 114.554 -0.009 0.000 2.909 30 T HA 0.531 4.881 4.350 -0.000 0.000 0.299 30 T C -1.004 173.675 174.700 -0.035 0.000 1.073 30 T CA -0.650 61.428 62.100 -0.036 0.000 0.999 30 T CB 2.189 70.974 68.868 -0.139 0.000 1.098 30 T HN 0.285 nan 8.240 nan 0.000 0.477 31 D N 0.410 120.794 120.400 -0.027 0.000 2.727 31 D HA 0.293 4.933 4.640 -0.000 0.000 0.264 31 D C 1.386 177.668 176.300 -0.030 0.000 1.101 31 D CA -0.710 53.276 54.000 -0.023 0.000 1.122 31 D CB 2.700 43.496 40.800 -0.007 0.000 1.390 31 D HN 0.359 nan 8.370 nan 0.000 0.606 32 V N 1.230 121.130 119.914 -0.022 0.000 2.453 32 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 32 V C 2.176 178.260 176.094 -0.016 0.000 1.068 32 V CA 2.495 64.782 62.300 -0.022 0.000 1.070 32 V CB -0.481 31.331 31.823 -0.018 0.000 0.664 32 V HN 0.543 nan 8.190 nan 0.000 0.461 33 Q N -1.046 118.749 119.800 -0.008 0.000 2.436 33 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 33 Q C 1.221 177.227 176.000 0.010 0.000 0.965 33 Q CA 1.801 57.605 55.803 0.002 0.000 0.910 33 Q CB -0.324 28.417 28.738 0.005 0.000 0.980 33 Q HN 0.721 nan 8.270 nan 0.000 0.491 34 D N 0.181 120.583 120.400 0.002 0.000 2.394 34 D HA 0.153 4.793 4.640 -0.000 0.000 0.226 34 D C 0.028 176.320 176.300 -0.014 0.000 0.990 34 D CA 0.098 54.110 54.000 0.020 0.000 0.902 34 D CB 0.767 41.581 40.800 0.024 0.000 1.038 34 D HN 0.146 nan 8.370 nan 0.000 0.499 35 L N 1.650 122.818 121.223 -0.091 0.000 2.596 35 L HA 0.250 4.590 4.340 -0.000 0.000 0.265 35 L C -1.713 175.099 176.870 -0.096 0.000 0.962 35 L CA -0.586 54.158 54.840 -0.161 0.000 0.891 35 L CB 2.112 43.897 42.059 -0.457 0.000 1.248 35 L HN -0.316 nan 8.230 nan 0.000 0.410 36 D N 4.835 125.207 120.400 -0.046 0.000 2.365 36 D HA 0.181 4.821 4.640 -0.000 0.000 0.237 36 D C 1.483 177.772 176.300 -0.019 0.000 1.190 36 D CA -0.216 53.770 54.000 -0.024 0.000 0.867 36 D CB 0.820 41.617 40.800 -0.005 0.000 1.050 36 D HN 0.658 nan 8.370 nan 0.000 0.491 37 I N 1.360 121.920 120.570 -0.018 0.000 2.916 37 I HA -0.104 4.066 4.170 -0.000 0.000 0.267 37 I C 1.456 177.571 176.117 -0.004 0.000 1.263 37 I CA 0.870 62.166 61.300 -0.007 0.000 1.471 37 I CB -0.431 37.572 38.000 0.004 0.000 1.089 37 I HN 0.239 nan 8.210 nan 0.000 0.468 38 T N -1.762 112.793 114.554 0.003 0.000 3.113 38 T HA 0.019 4.369 4.350 -0.000 0.000 0.256 38 T C 0.875 175.573 174.700 -0.003 0.000 1.131 38 T CA -0.007 62.096 62.100 0.005 0.000 1.074 38 T CB -0.547 68.334 68.868 0.022 0.000 0.944 38 T HN 0.389 nan 8.240 nan 0.000 0.516 39 N N 1.336 120.036 118.700 -0.001 0.000 2.457 39 N HA 0.190 4.930 4.740 -0.000 0.000 0.250 39 N C 0.898 176.409 175.510 0.001 0.000 0.982 39 N CA -0.203 52.849 53.050 0.003 0.000 0.941 39 N CB 1.837 40.333 38.487 0.014 0.000 1.120 39 N HN 0.041 nan 8.380 nan 0.000 0.505 40 V N 5.550 125.457 119.914 -0.011 0.000 2.358 40 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 40 V C 1.992 178.088 176.094 0.004 0.000 1.047 40 V CA 1.531 63.818 62.300 -0.023 0.000 1.035 40 V CB -0.253 31.544 31.823 -0.043 0.000 0.658 40 V HN 0.659 nan 8.190 nan 0.000 0.452 41 L N 0.156 121.389 121.223 0.016 0.000 2.056 41 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 41 L C 2.840 179.748 176.870 0.063 0.000 1.078 41 L CA 1.554 56.414 54.840 0.033 0.000 0.749 41 L CB -0.975 41.101 42.059 0.028 0.000 0.901 41 L HN 0.426 nan 8.230 nan 0.000 0.433 42 A N -0.065 122.794 122.820 0.065 0.000 1.877 42 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 42 A C 2.357 180.035 177.584 0.156 0.000 1.186 42 A CA 1.786 53.883 52.037 0.100 0.000 0.620 42 A CB -0.858 18.186 19.000 0.073 0.000 0.822 42 A HN 0.173 nan 8.150 nan 0.000 0.443 43 V N 1.132 121.118 119.914 0.121 0.000 2.255 43 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 43 V C 2.356 178.605 176.094 0.260 0.000 1.051 43 V CA 2.270 64.677 62.300 0.179 0.000 1.018 43 V CB -1.075 30.784 31.823 0.061 0.000 0.641 43 V HN 0.570 nan 8.190 nan 0.000 0.445 44 N N 0.243 119.021 118.700 0.130 0.000 2.069 44 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 44 N C 1.847 177.477 175.510 0.200 0.000 1.031 44 N CA 1.600 54.726 53.050 0.126 0.000 0.852 44 N CB -0.448 38.072 38.487 0.056 0.000 1.018 44 N HN 0.482 nan 8.380 nan 0.000 0.423 45 K N -0.072 120.434 120.400 0.177 0.000 2.057 45 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 45 K C 2.023 178.741 176.600 0.197 0.000 1.049 45 K CA 0.793 57.172 56.287 0.154 0.000 0.931 45 K CB -0.276 32.297 32.500 0.120 0.000 0.714 45 K HN 0.084 nan 8.250 nan 0.000 0.440 46 F N 0.748 120.776 119.950 0.130 0.000 2.102 46 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 46 F C 1.782 177.635 175.800 0.088 0.000 1.105 46 F CA 1.524 59.582 58.000 0.097 0.000 1.239 46 F CB -0.337 38.725 39.000 0.103 0.000 0.991 46 F HN -0.040 nan 8.300 nan 0.000 0.474 47 F N 0.854 120.981 119.950 0.295 0.000 2.134 47 F HA -0.217 4.309 4.527 -0.000 0.000 0.299 47 F C 2.286 178.122 175.800 0.060 0.000 1.097 47 F CA 1.539 59.646 58.000 0.179 0.000 1.264 47 F CB -1.018 38.075 39.000 0.154 0.000 1.001 47 F HN -0.021 nan 8.300 nan 0.000 0.479 48 N N 0.157 118.994 118.700 0.228 0.000 2.223 48 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 48 N C 1.648 177.175 175.510 0.029 0.000 1.016 48 N CA 1.250 54.367 53.050 0.111 0.000 0.863 48 N CB -0.342 38.199 38.487 0.089 0.000 0.983 48 N HN 0.455 nan 8.380 nan 0.000 0.429 49 E N 0.139 120.324 120.200 -0.026 0.000 2.102 49 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 49 E C 1.472 177.974 176.600 -0.163 0.000 0.971 49 E CA 0.717 57.056 56.400 -0.101 0.000 0.821 49 E CB 0.162 29.777 29.700 -0.142 0.000 0.777 49 E HN 0.079 nan 8.360 nan 0.000 0.460 50 K N 0.757 121.001 120.400 -0.260 0.000 2.211 50 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 50 K C -0.119 176.392 176.600 -0.147 0.000 1.052 50 K CA 0.256 56.375 56.287 -0.280 0.000 0.973 50 K CB 0.236 32.439 32.500 -0.495 0.000 0.766 50 K HN -0.093 nan 8.250 nan 0.000 0.466 51 K N 1.250 121.599 120.400 -0.084 0.000 3.689 51 K HA -0.140 4.180 4.320 -0.000 0.000 0.276 51 K C -2.557 174.027 176.600 -0.027 0.000 0.932 51 K CA 0.286 56.566 56.287 -0.012 0.000 0.758 51 K CB -1.569 30.931 32.500 -0.001 0.000 1.500 51 K HN 0.257 nan 8.250 nan 0.000 0.448 52 P HA 0.028 nan 4.420 nan 0.000 0.272 52 P C -0.156 177.171 177.300 0.045 0.000 1.230 52 P CA -0.065 63.012 63.100 -0.039 0.000 0.788 52 P CB 0.535 32.162 31.700 -0.121 0.000 0.949 53 N N -0.701 118.031 118.700 0.054 0.000 2.415 53 N HA 0.085 4.825 4.740 -0.000 0.000 0.176 53 N C -0.257 175.330 175.510 0.129 0.000 1.042 53 N CA 0.437 53.538 53.050 0.085 0.000 0.902 53 N CB 0.239 38.764 38.487 0.064 0.000 0.986 53 N HN 0.155 nan 8.380 nan 0.000 0.447 54 V N 0.298 120.285 119.914 0.122 0.000 2.851 54 V HA 0.362 4.482 4.120 -0.000 0.000 0.307 54 V C -1.125 175.058 176.094 0.149 0.000 1.129 54 V CA -1.066 61.328 62.300 0.157 0.000 0.932 54 V CB 2.345 34.237 31.823 0.115 0.000 1.024 54 V HN -0.267 nan 8.190 nan 0.000 0.426 55 V N 5.920 125.964 119.914 0.216 0.000 2.448 55 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 55 V C -0.624 175.574 176.094 0.173 0.000 1.025 55 V CA -0.376 62.046 62.300 0.204 0.000 0.859 55 V CB 1.552 33.598 31.823 0.372 0.000 0.988 55 V HN 0.753 nan 8.190 nan 0.000 0.431 56 I N 6.242 126.881 120.570 0.114 0.000 2.354 56 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 56 I C -0.280 175.890 176.117 0.087 0.000 1.007 56 I CA -0.432 60.924 61.300 0.092 0.000 1.167 56 I CB 1.471 39.499 38.000 0.046 0.000 1.320 56 I HN 0.583 nan 8.210 nan 0.000 0.458 57 N N 5.711 124.472 118.700 0.102 0.000 2.500 57 N HA 0.229 4.969 4.740 -0.000 0.000 0.236 57 N C 0.008 175.563 175.510 0.075 0.000 1.022 57 N CA -0.434 52.669 53.050 0.089 0.000 0.935 57 N CB 0.822 39.370 38.487 0.102 0.000 1.147 57 N HN 0.608 nan 8.380 nan 0.000 0.512 58 C N 1.919 121.254 119.300 0.058 0.000 2.906 58 C HA 0.511 4.971 4.460 -0.000 0.000 0.274 58 C C 1.148 176.171 174.990 0.056 0.000 1.257 58 C CA -0.653 58.398 59.018 0.055 0.000 1.695 58 C CB -1.665 26.100 27.740 0.042 0.000 1.958 58 C HN 0.777 nan 8.230 nan 0.000 0.619 59 A N 1.215 124.067 122.820 0.053 0.000 2.401 59 A HA 0.734 5.054 4.320 -0.000 0.000 0.259 59 A C 0.148 177.775 177.584 0.072 0.000 1.103 59 A CA 0.626 52.693 52.037 0.050 0.000 0.789 59 A CB 0.138 19.160 19.000 0.036 0.000 1.035 59 A HN 0.819 nan 8.150 nan 0.000 0.491 60 A N 1.290 124.159 122.820 0.083 0.000 2.601 60 A HA 0.556 4.876 4.320 -0.000 0.000 0.291 60 A C -1.203 176.474 177.584 0.155 0.000 1.075 60 A CA -0.615 51.499 52.037 0.129 0.000 0.671 60 A CB 0.692 19.789 19.000 0.162 0.000 1.277 60 A HN 1.090 nan 8.150 nan 0.000 0.417 61 H N 1.946 121.062 119.070 0.077 0.000 2.787 61 H HA 0.435 4.991 4.556 -0.000 0.000 0.275 61 H C 1.114 176.473 175.328 0.053 0.000 1.183 61 H CA 0.536 56.611 56.048 0.044 0.000 1.290 61 H CB 0.574 30.357 29.762 0.036 0.000 1.438 61 H HN 0.694 nan 8.280 nan 0.000 0.487 62 T N 0.671 115.339 114.554 0.190 0.000 3.044 62 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 62 T C 1.152 175.679 174.700 -0.289 0.000 1.081 62 T CA 0.118 62.136 62.100 -0.137 0.000 1.040 62 T CB 0.098 68.921 68.868 -0.076 0.000 0.962 62 T HN 0.544 nan 8.240 nan 0.000 0.506 63 A N 2.088 124.889 122.820 -0.032 0.000 2.618 63 A HA 0.455 4.775 4.320 -0.000 0.000 0.293 63 A C 1.581 179.004 177.584 -0.267 0.000 1.413 63 A CA -0.330 51.650 52.037 -0.095 0.000 1.074 63 A CB -0.656 18.390 19.000 0.077 0.000 1.087 63 A HN 0.272 nan 8.150 nan 0.000 0.553 64 V N 2.354 122.021 119.914 -0.410 0.000 2.287 64 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 64 V C 2.103 178.041 176.094 -0.260 0.000 1.053 64 V CA 2.417 64.436 62.300 -0.468 0.000 1.027 64 V CB -0.547 30.954 31.823 -0.537 0.000 0.646 64 V HN 0.811 nan 8.190 nan 0.000 0.447 65 D N -0.346 119.946 120.400 -0.180 0.000 2.117 65 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 65 D C 2.236 178.471 176.300 -0.108 0.000 0.982 65 D CA 0.949 54.880 54.000 -0.115 0.000 0.828 65 D CB -0.217 40.533 40.800 -0.082 0.000 0.967 65 D HN 0.339 nan 8.370 nan 0.000 0.464 66 K N 0.504 120.846 120.400 -0.096 0.000 2.147 66 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 66 K C 2.245 178.763 176.600 -0.136 0.000 1.049 66 K CA 0.302 56.559 56.287 -0.050 0.000 0.936 66 K CB -0.312 32.226 32.500 0.062 0.000 0.722 66 K HN 0.191 nan 8.250 nan 0.000 0.446 67 C N 1.442 120.552 119.300 -0.318 0.000 2.411 67 C HA -0.071 4.389 4.460 -0.000 0.000 0.279 67 C C 2.404 177.170 174.990 -0.374 0.000 1.288 67 C CA 0.601 59.345 59.018 -0.456 0.000 1.764 67 C CB -0.570 26.879 27.740 -0.484 0.000 1.974 67 C HN 0.462 nan 8.230 nan 0.000 0.498 68 E N 0.708 120.747 120.200 -0.269 0.000 2.110 68 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 68 E C 2.207 178.766 176.600 -0.069 0.000 0.988 68 E CA 1.773 58.050 56.400 -0.206 0.000 0.804 68 E CB -0.443 29.200 29.700 -0.094 0.000 0.745 68 E HN 0.917 nan 8.360 nan 0.000 0.458 69 E N 0.003 120.179 120.200 -0.041 0.000 2.447 69 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 69 E C 0.855 177.488 176.600 0.056 0.000 1.028 69 E CA 0.087 56.502 56.400 0.026 0.000 0.876 69 E CB -0.314 29.399 29.700 0.021 0.000 0.885 69 E HN 0.361 nan 8.360 nan 0.000 0.500 70 Q N -0.659 119.160 119.800 0.031 0.000 2.462 70 Q HA 0.322 4.662 4.340 -0.000 0.000 0.395 70 Q C -0.240 175.821 176.000 0.102 0.000 0.911 70 Q CA -0.486 55.372 55.803 0.091 0.000 1.112 70 Q CB 0.204 29.034 28.738 0.153 0.000 1.350 70 Q HN 0.314 nan 8.270 nan 0.000 0.407 71 Y N 1.706 122.034 120.300 0.047 0.000 2.224 71 Y HA -0.255 4.295 4.550 -0.000 0.000 0.289 71 Y C 1.537 177.533 175.900 0.160 0.000 1.146 71 Y CA 1.688 59.823 58.100 0.059 0.000 1.182 71 Y CB 0.385 38.902 38.460 0.095 0.000 0.983 71 Y HN 0.359 nan 8.280 nan 0.000 0.524 72 D N -0.579 120.040 120.400 0.365 0.000 2.097 72 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 72 D C 2.220 178.677 176.300 0.262 0.000 0.989 72 D CA 1.139 55.318 54.000 0.298 0.000 0.827 72 D CB -0.658 40.250 40.800 0.180 0.000 0.966 72 D HN 0.291 nan 8.370 nan 0.000 0.456 73 L N 0.880 122.230 121.223 0.212 0.000 2.046 73 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 73 L C 2.105 179.121 176.870 0.242 0.000 1.077 73 L CA 1.618 56.582 54.840 0.206 0.000 0.747 73 L CB -0.815 41.365 42.059 0.202 0.000 0.896 73 L HN -0.021 nan 8.230 nan 0.000 0.432 74 A N -1.398 121.529 122.820 0.178 0.000 1.908 74 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 74 A C 2.181 179.792 177.584 0.045 0.000 1.181 74 A CA 1.970 54.025 52.037 0.028 0.000 0.627 74 A CB -1.131 17.724 19.000 -0.242 0.000 0.818 74 A HN 0.523 nan 8.150 nan 0.000 0.445 75 Y N 0.309 120.700 120.300 0.152 0.000 2.181 75 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 75 Y C 2.457 178.427 175.900 0.117 0.000 1.146 75 Y CA 1.891 60.079 58.100 0.146 0.000 1.164 75 Y CB -0.237 38.318 38.460 0.159 0.000 0.982 75 Y HN 0.288 nan 8.280 nan 0.000 0.515 76 K N -0.280 120.277 120.400 0.261 0.000 2.026 76 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 76 K C 1.970 178.646 176.600 0.126 0.000 1.048 76 K CA 1.880 58.265 56.287 0.162 0.000 0.929 76 K CB -0.320 32.254 32.500 0.123 0.000 0.713 76 K HN 0.302 nan 8.250 nan 0.000 0.439 77 I N 1.074 121.725 120.570 0.134 0.000 2.400 77 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 77 I C 1.496 177.675 176.117 0.104 0.000 1.109 77 I CA 0.830 62.196 61.300 0.110 0.000 1.425 77 I CB -0.170 37.907 38.000 0.129 0.000 1.094 77 I HN 0.123 nan 8.210 nan 0.000 0.425 78 N N 0.605 119.367 118.700 0.102 0.000 2.424 78 N HA 0.075 4.815 4.740 -0.000 0.000 0.178 78 N C 1.353 176.914 175.510 0.085 0.000 1.060 78 N CA 1.085 54.170 53.050 0.058 0.000 0.901 78 N CB 0.459 38.929 38.487 -0.029 0.000 0.979 78 N HN 0.330 nan 8.380 nan 0.000 0.451 79 A N -0.041 122.880 122.820 0.168 0.000 1.964 79 A HA 0.231 4.551 4.320 -0.000 0.000 0.198 79 A C 1.705 179.425 177.584 0.227 0.000 1.599 79 A CA -0.004 52.209 52.037 0.294 0.000 0.968 79 A CB 0.110 19.398 19.000 0.480 0.000 1.029 79 A HN -0.023 nan 8.150 nan 0.000 0.508 80 I N 1.079 121.726 120.570 0.129 0.000 2.252 80 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 80 I C 2.627 178.702 176.117 -0.071 0.000 1.102 80 I CA 1.531 62.797 61.300 -0.057 0.000 1.385 80 I CB -1.995 36.000 38.000 -0.009 0.000 1.064 80 I HN 0.323 nan 8.210 nan 0.000 0.414 81 G N 2.405 111.209 108.800 0.007 0.000 2.545 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 81 G C -0.399 174.497 174.900 -0.006 0.000 1.218 81 G CA 0.877 45.980 45.100 0.004 0.000 0.787 81 G HN 0.280 nan 8.290 nan 0.000 0.571 82 P HA -0.152 nan 4.420 nan 0.000 0.216 82 P C 1.777 179.068 177.300 -0.015 0.000 1.157 82 P CA 1.866 64.991 63.100 0.043 0.000 0.880 82 P CB -0.113 31.644 31.700 0.095 0.000 0.791 83 K N -0.568 119.765 120.400 -0.112 0.000 2.020 83 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 83 K C 1.811 178.271 176.600 -0.233 0.000 1.050 83 K CA 1.928 58.029 56.287 -0.310 0.000 0.929 83 K CB -0.536 31.439 32.500 -0.875 0.000 0.714 83 K HN -0.007 nan 8.250 nan 0.000 0.443 84 N N 0.929 119.509 118.700 -0.200 0.000 2.120 84 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 84 N C 1.925 177.313 175.510 -0.204 0.000 1.024 84 N CA 1.218 54.165 53.050 -0.172 0.000 0.852 84 N CB -0.266 38.151 38.487 -0.117 0.000 1.003 84 N HN 0.246 nan 8.380 nan 0.000 0.424 85 L N 0.332 121.465 121.223 -0.150 0.000 2.109 85 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 85 L C 2.383 179.133 176.870 -0.201 0.000 1.086 85 L CA 0.856 55.585 54.840 -0.184 0.000 0.760 85 L CB -0.445 41.631 42.059 0.029 0.000 0.910 85 L HN 0.094 nan 8.230 nan 0.000 0.437 86 A N 0.264 123.033 122.820 -0.085 0.000 1.877 86 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 86 A C 2.536 180.096 177.584 -0.041 0.000 1.186 86 A CA 1.761 53.787 52.037 -0.019 0.000 0.620 86 A CB -0.694 18.313 19.000 0.011 0.000 0.822 86 A HN 0.375 nan 8.150 nan 0.000 0.443 87 A N -0.258 122.502 122.820 -0.099 0.000 1.898 87 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 87 A C 2.505 180.036 177.584 -0.087 0.000 1.181 87 A CA 2.016 54.013 52.037 -0.067 0.000 0.620 87 A CB -0.995 17.944 19.000 -0.101 0.000 0.819 87 A HN 1.019 nan 8.150 nan 0.000 0.442 88 A N -0.071 122.571 122.820 -0.298 0.000 1.898 88 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 88 A C 2.517 179.823 177.584 -0.464 0.000 1.181 88 A CA 2.039 53.789 52.037 -0.478 0.000 0.620 88 A CB -1.077 17.375 19.000 -0.913 0.000 0.819 88 A HN 1.043 nan 8.150 nan 0.000 0.442 89 A N -1.214 121.296 122.820 -0.516 0.000 1.873 89 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 89 A C 2.161 179.814 177.584 0.115 0.000 1.193 89 A CA 1.850 53.907 52.037 0.033 0.000 0.629 89 A CB -1.020 18.078 19.000 0.164 0.000 0.826 89 A HN 0.768 nan 8.150 nan 0.000 0.447 90 Y N 1.368 121.657 120.300 -0.018 0.000 2.165 90 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 90 Y C 2.685 178.593 175.900 0.015 0.000 1.155 90 Y CA 1.873 59.976 58.100 0.005 0.000 1.164 90 Y CB -0.386 38.065 38.460 -0.015 0.000 0.978 90 Y HN 0.300 nan 8.280 nan 0.000 0.513 91 S N -0.711 115.026 115.700 0.061 0.000 2.442 91 S HA -0.137 4.333 4.470 -0.000 0.000 0.236 91 S C 1.617 176.201 174.600 -0.027 0.000 1.007 91 S CA 1.377 59.581 58.200 0.006 0.000 0.965 91 S CB -0.513 62.718 63.200 0.052 0.000 0.773 91 S HN 0.518 nan 8.310 nan 0.000 0.504 92 V N -2.492 117.435 119.914 0.022 0.000 3.427 92 V HA 0.658 4.778 4.120 -0.000 0.000 0.305 92 V C 1.025 177.124 176.094 0.010 0.000 1.412 92 V CA 0.158 62.486 62.300 0.047 0.000 1.086 92 V CB -0.527 31.387 31.823 0.152 0.000 0.964 92 V HN 0.392 nan 8.190 nan 0.000 0.439 93 G N 0.294 109.053 108.800 -0.068 0.000 2.147 93 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.244 93 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.244 93 G C 0.322 175.242 174.900 0.034 0.000 1.005 93 G CA 0.375 45.431 45.100 -0.073 0.000 0.713 93 G HN 1.655 nan 8.290 nan 0.000 0.515 94 A N -0.494 122.391 122.820 0.107 0.000 2.293 94 A HA 0.743 5.063 4.320 -0.000 0.000 0.302 94 A C 0.430 178.136 177.584 0.202 0.000 1.119 94 A CA -0.247 51.897 52.037 0.179 0.000 0.823 94 A CB 0.637 19.800 19.000 0.272 0.000 1.097 94 A HN 0.488 nan 8.150 nan 0.000 0.491 95 E N -0.147 120.198 120.200 0.243 0.000 2.349 95 E HA 0.470 4.820 4.350 -0.000 0.000 0.262 95 E C -0.854 175.944 176.600 0.331 0.000 1.088 95 E CA -0.191 56.397 56.400 0.313 0.000 0.899 95 E CB 1.650 31.620 29.700 0.451 0.000 1.044 95 E HN 0.558 nan 8.360 nan 0.000 0.420 96 I N 1.365 122.152 120.570 0.362 0.000 2.498 96 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 96 I C -1.430 174.950 176.117 0.438 0.000 1.032 96 I CA -0.946 60.559 61.300 0.342 0.000 1.073 96 I CB 1.410 39.568 38.000 0.263 0.000 1.251 96 I HN 0.198 nan 8.210 nan 0.000 0.426 97 V N 6.630 126.748 119.914 0.340 0.000 2.394 97 V HA 0.408 4.528 4.120 -0.000 0.000 0.282 97 V C -0.363 175.865 176.094 0.223 0.000 1.031 97 V CA -0.453 62.027 62.300 0.300 0.000 0.881 97 V CB 1.335 33.235 31.823 0.129 0.000 0.982 97 V HN 0.731 nan 8.190 nan 0.000 0.451 98 Q N 5.119 125.060 119.800 0.236 0.000 2.341 98 Q HA 0.471 4.811 4.340 -0.000 0.000 0.268 98 Q C -1.061 175.033 176.000 0.158 0.000 1.013 98 Q CA -0.389 55.519 55.803 0.176 0.000 0.798 98 Q CB 1.228 30.069 28.738 0.172 0.000 1.253 98 Q HN 0.593 nan 8.270 nan 0.000 0.457 99 I N 2.418 123.061 120.570 0.121 0.000 2.474 99 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 99 I C 0.446 176.619 176.117 0.094 0.000 1.048 99 I CA 0.050 61.414 61.300 0.108 0.000 1.383 99 I CB 0.794 38.847 38.000 0.089 0.000 1.412 99 I HN 0.680 nan 8.210 nan 0.000 0.531 100 S N 3.617 119.373 115.700 0.094 0.000 2.971 100 S HA 0.684 5.154 4.470 -0.000 0.000 0.320 100 S C -0.521 174.124 174.600 0.074 0.000 1.111 100 S CA -0.310 57.923 58.200 0.055 0.000 0.870 100 S CB 2.008 65.232 63.200 0.039 0.000 1.331 100 S HN 0.756 nan 8.310 nan 0.000 0.635 101 T N 0.093 114.673 114.554 0.043 0.000 2.900 101 T HA 0.323 4.673 4.350 -0.000 0.000 0.303 101 T C -0.036 174.730 174.700 0.109 0.000 1.142 101 T CA -0.194 61.976 62.100 0.116 0.000 1.007 101 T CB 1.214 70.166 68.868 0.140 0.000 1.156 101 T HN 0.708 nan 8.240 nan 0.000 0.490 102 D N 1.977 122.490 120.400 0.188 0.000 2.309 102 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 102 D C 0.988 177.421 176.300 0.221 0.000 0.968 102 D CA 1.171 55.295 54.000 0.206 0.000 0.882 102 D CB -0.176 40.696 40.800 0.119 0.000 0.918 102 D HN 0.627 nan 8.370 nan 0.000 0.503 103 Y N 1.205 121.565 120.300 0.101 0.000 2.632 103 Y HA -0.034 4.516 4.550 -0.000 0.000 0.301 103 Y C 2.425 178.290 175.900 -0.059 0.000 1.172 103 Y CA 0.437 58.589 58.100 0.085 0.000 1.328 103 Y CB -0.279 38.292 38.460 0.186 0.000 1.016 103 Y HN 0.028 nan 8.280 nan 0.000 0.529 104 V N -3.366 116.492 119.914 -0.094 0.000 2.913 104 V HA -0.115 4.005 4.120 -0.000 0.000 0.260 104 V C 0.599 176.454 176.094 -0.398 0.000 1.098 104 V CA 0.700 62.810 62.300 -0.318 0.000 1.121 104 V CB -0.921 30.608 31.823 -0.490 0.000 0.714 104 V HN -0.037 nan 8.190 nan 0.000 0.487 105 F N 2.372 122.329 119.950 0.012 0.000 2.408 105 F HA 0.509 5.036 4.527 -0.000 0.000 0.325 105 F C 1.321 177.113 175.800 -0.013 0.000 1.082 105 F CA -0.955 57.045 58.000 0.000 0.000 1.032 105 F CB 0.798 39.792 39.000 -0.009 0.000 1.259 105 F HN 0.092 nan 8.300 nan 0.000 0.503 106 D N -0.957 119.560 120.400 0.195 0.000 2.355 106 D HA 0.134 4.774 4.640 -0.000 0.000 0.218 106 D C 1.649 177.989 176.300 0.067 0.000 1.004 106 D CA 0.740 54.798 54.000 0.096 0.000 0.880 106 D CB -0.129 40.717 40.800 0.077 0.000 0.911 106 D HN 0.778 nan 8.370 nan 0.000 0.528 107 G N 0.262 109.113 108.800 0.085 0.000 2.179 107 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 107 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 107 G C 0.876 175.815 174.900 0.065 0.000 0.977 107 G CA 0.317 45.456 45.100 0.065 0.000 0.641 107 G HN 0.342 nan 8.290 nan 0.000 0.533 108 E N 0.147 120.369 120.200 0.036 0.000 2.479 108 E HA 0.409 4.759 4.350 -0.000 0.000 0.193 108 E C 1.700 178.258 176.600 -0.071 0.000 1.049 108 E CA 0.656 57.053 56.400 -0.005 0.000 0.870 108 E CB 0.173 29.872 29.700 -0.002 0.000 0.944 108 E HN 0.927 nan 8.360 nan 0.000 0.492 109 A N 1.128 123.896 122.820 -0.086 0.000 2.466 109 A HA 0.094 4.414 4.320 -0.000 0.000 0.238 109 A C 0.875 178.119 177.584 -0.567 0.000 1.074 109 A CA 0.266 52.161 52.037 -0.238 0.000 0.774 109 A CB 0.415 19.305 19.000 -0.184 0.000 1.015 109 A HN -0.067 nan 8.150 nan 0.000 0.498 110 K N -0.418 119.622 120.400 -0.600 0.000 2.402 110 K HA 0.171 4.491 4.320 -0.000 0.000 0.204 110 K C -0.189 175.969 176.600 -0.737 0.000 1.056 110 K CA 0.751 56.620 56.287 -0.696 0.000 1.069 110 K CB 0.574 32.871 32.500 -0.338 0.000 0.888 110 K HN 0.890 nan 8.250 nan 0.000 0.546 111 E N -1.284 118.548 120.200 -0.615 0.000 2.433 111 E HA 0.408 4.758 4.350 -0.000 0.000 0.278 111 E C -2.902 173.664 176.600 -0.056 0.000 0.976 111 E CA -2.729 53.513 56.400 -0.264 0.000 0.793 111 E CB 1.089 30.690 29.700 -0.165 0.000 1.311 111 E HN -0.320 nan 8.360 nan 0.000 0.460 112 P HA -0.001 nan 4.420 nan 0.000 0.261 112 P C -0.740 176.526 177.300 -0.057 0.000 1.173 112 P CA 0.513 63.639 63.100 0.044 0.000 0.760 112 P CB 0.256 31.944 31.700 -0.020 0.000 0.783 113 I N 2.373 122.881 120.570 -0.103 0.000 2.365 113 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 113 I C 1.311 177.400 176.117 -0.047 0.000 1.004 113 I CA -0.259 60.907 61.300 -0.223 0.000 1.311 113 I CB 1.093 38.743 38.000 -0.582 0.000 1.401 113 I HN 0.334 nan 8.210 nan 0.000 0.491 114 T N 0.711 115.232 114.554 -0.055 0.000 2.897 114 T HA 0.308 4.658 4.350 -0.000 0.000 0.278 114 T C 0.724 175.334 174.700 -0.150 0.000 0.981 114 T CA -0.621 61.448 62.100 -0.051 0.000 0.973 114 T CB 1.403 70.249 68.868 -0.036 0.000 1.092 114 T HN 0.546 nan 8.240 nan 0.000 0.543 115 E N -0.182 119.651 120.200 -0.611 0.000 2.418 115 E HA 0.125 4.475 4.350 -0.000 0.000 0.197 115 E C 0.601 176.939 176.600 -0.436 0.000 1.026 115 E CA 0.752 56.742 56.400 -0.684 0.000 0.862 115 E CB -0.399 28.724 29.700 -0.961 0.000 0.799 115 E HN 0.681 nan 8.360 nan 0.000 0.518 116 F N 0.461 120.437 119.950 0.044 0.000 2.727 116 F HA 0.189 4.716 4.527 -0.001 0.000 0.302 116 F C 0.459 176.306 175.800 0.078 0.000 1.097 116 F CA -0.387 57.649 58.000 0.061 0.000 1.330 116 F CB 0.120 39.158 39.000 0.064 0.000 1.084 116 F HN -0.203 nan 8.300 nan 0.000 0.578 117 D N 1.322 121.853 120.400 0.219 0.000 2.344 117 D HA 0.061 4.701 4.640 -0.000 0.000 0.244 117 D C 0.353 176.832 176.300 0.298 0.000 1.134 117 D CA -0.169 53.943 54.000 0.187 0.000 0.930 117 D CB 0.711 41.535 40.800 0.039 0.000 1.175 117 D HN 0.370 nan 8.370 nan 0.000 0.437 118 E N -0.545 119.797 120.200 0.236 0.000 2.313 118 E HA 0.323 4.673 4.350 -0.000 0.000 0.276 118 E C -0.205 176.567 176.600 0.287 0.000 1.031 118 E CA -0.930 55.598 56.400 0.214 0.000 0.857 118 E CB 1.075 30.847 29.700 0.120 0.000 1.040 118 E HN 0.178 nan 8.360 nan 0.000 0.408 119 V N 1.510 121.501 119.914 0.129 0.000 2.834 119 V HA 0.412 4.532 4.120 -0.000 0.000 0.301 119 V C -0.196 175.904 176.094 0.010 0.000 1.066 119 V CA -0.707 61.564 62.300 -0.048 0.000 1.052 119 V CB 1.094 32.793 31.823 -0.206 0.000 1.021 119 V HN 0.894 nan 8.190 nan 0.000 0.480 120 N N 2.650 121.349 118.700 -0.003 0.000 2.820 120 N HA 0.300 5.040 4.740 -0.000 0.000 0.209 120 N C -3.051 172.471 175.510 0.021 0.000 1.406 120 N CA -0.870 52.195 53.050 0.026 0.000 0.916 120 N CB 1.043 39.568 38.487 0.064 0.000 1.532 120 N HN 0.627 nan 8.380 nan 0.000 0.559 121 P HA 0.110 nan 4.420 nan 0.000 0.268 121 P C -0.260 177.068 177.300 0.047 0.000 1.204 121 P CA 0.226 63.334 63.100 0.013 0.000 0.768 121 P CB 0.964 32.654 31.700 -0.017 0.000 0.842 122 Q N 0.269 120.111 119.800 0.070 0.000 2.179 122 Q HA 0.151 4.491 4.340 -0.000 0.000 0.213 122 Q C 0.450 176.507 176.000 0.095 0.000 0.833 122 Q CA 0.206 56.055 55.803 0.076 0.000 0.990 122 Q CB 0.390 29.167 28.738 0.066 0.000 1.132 122 Q HN 0.585 nan 8.270 nan 0.000 0.493 123 S N -2.099 113.666 115.700 0.107 0.000 2.599 123 S HA 0.721 5.191 4.470 -0.000 0.000 0.287 123 S C 0.811 175.410 174.600 -0.002 0.000 1.105 123 S CA -0.247 58.006 58.200 0.088 0.000 0.899 123 S CB 1.884 65.206 63.200 0.203 0.000 1.100 123 S HN 0.027 nan 8.310 nan 0.000 0.482 124 A N 1.050 123.769 122.820 -0.168 0.000 1.883 124 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 124 A C 1.843 179.217 177.584 -0.350 0.000 1.186 124 A CA 1.950 53.678 52.037 -0.515 0.000 0.624 124 A CB -1.500 16.811 19.000 -1.149 0.000 0.822 124 A HN 1.085 nan 8.150 nan 0.000 0.444 125 Y N 0.836 120.926 120.300 -0.350 0.000 2.081 125 Y HA -0.150 4.399 4.550 -0.000 0.000 0.280 125 Y C 2.507 178.296 175.900 -0.184 0.000 1.163 125 Y CA 1.718 59.634 58.100 -0.305 0.000 1.135 125 Y CB -0.973 37.275 38.460 -0.352 0.000 0.970 125 Y HN 0.205 nan 8.280 nan 0.000 0.498 126 G N -0.375 108.328 108.800 -0.162 0.000 2.422 126 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 126 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 126 G C 1.652 176.446 174.900 -0.177 0.000 1.146 126 G CA 1.196 46.204 45.100 -0.153 0.000 0.769 126 G HN 0.387 nan 8.290 nan 0.000 0.547 127 K N 1.041 121.368 120.400 -0.122 0.000 2.057 127 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 127 K C 2.667 179.183 176.600 -0.139 0.000 1.050 127 K CA 2.124 58.368 56.287 -0.072 0.000 0.935 127 K CB -0.836 31.693 32.500 0.049 0.000 0.715 127 K HN 0.363 nan 8.250 nan 0.000 0.439 128 T N -1.227 113.150 114.554 -0.295 0.000 2.857 128 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 128 T C 1.693 176.275 174.700 -0.197 0.000 1.048 128 T CA 0.611 62.494 62.100 -0.361 0.000 1.139 128 T CB -0.163 68.394 68.868 -0.518 0.000 0.874 128 T HN 0.025 nan 8.240 nan 0.000 0.455 129 K N 0.950 121.171 120.400 -0.298 0.000 2.057 129 K HA 0.079 4.399 4.320 -0.000 0.000 0.207 129 K C 2.258 178.767 176.600 -0.151 0.000 1.049 129 K CA 0.808 56.940 56.287 -0.258 0.000 0.931 129 K CB -0.857 31.366 32.500 -0.462 0.000 0.714 129 K HN 0.330 nan 8.250 nan 0.000 0.440 130 L N 2.120 123.248 121.223 -0.158 0.000 2.046 130 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 130 L C 2.010 178.825 176.870 -0.092 0.000 1.077 130 L CA 1.859 56.626 54.840 -0.123 0.000 0.747 130 L CB -0.355 41.628 42.059 -0.126 0.000 0.896 130 L HN 0.078 nan 8.230 nan 0.000 0.432 131 E N -0.171 119.995 120.200 -0.057 0.000 2.150 131 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 131 E C 2.121 178.704 176.600 -0.029 0.000 0.985 131 E CA 1.030 57.381 56.400 -0.081 0.000 0.814 131 E CB -0.656 29.079 29.700 0.058 0.000 0.752 131 E HN 0.655 nan 8.360 nan 0.000 0.466 132 G N 1.603 110.454 108.800 0.085 0.000 2.421 132 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 132 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 132 G C 1.467 176.426 174.900 0.098 0.000 1.171 132 G CA 0.709 45.909 45.100 0.166 0.000 0.775 132 G HN 0.287 nan 8.290 nan 0.000 0.543 133 E N 0.688 120.894 120.200 0.010 0.000 2.058 133 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 133 E C 2.510 179.063 176.600 -0.078 0.000 0.997 133 E CA 0.990 57.377 56.400 -0.023 0.000 0.801 133 E CB -0.131 29.540 29.700 -0.048 0.000 0.746 133 E HN 0.277 nan 8.360 nan 0.000 0.450 134 N N 0.488 119.118 118.700 -0.118 0.000 2.069 134 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 134 N C 1.641 177.065 175.510 -0.143 0.000 1.031 134 N CA 1.056 53.997 53.050 -0.183 0.000 0.852 134 N CB -0.469 37.857 38.487 -0.268 0.000 1.018 134 N HN 0.085 nan 8.380 nan 0.000 0.423 135 F N 1.057 120.961 119.950 -0.076 0.000 2.134 135 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 135 F C 2.417 178.157 175.800 -0.100 0.000 1.097 135 F CA 0.423 58.378 58.000 -0.075 0.000 1.264 135 F CB -0.866 38.109 39.000 -0.042 0.000 1.001 135 F HN -0.184 nan 8.300 nan 0.000 0.479 136 V N 0.138 120.116 119.914 0.106 0.000 2.295 136 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 136 V C 2.277 178.295 176.094 -0.126 0.000 1.049 136 V CA 1.920 64.231 62.300 0.018 0.000 1.024 136 V CB -0.585 31.264 31.823 0.044 0.000 0.648 136 V HN 0.288 nan 8.190 nan 0.000 0.447 137 K N 0.166 120.381 120.400 -0.308 0.000 2.097 137 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 137 K C 2.249 178.688 176.600 -0.268 0.000 1.050 137 K CA 1.336 57.279 56.287 -0.573 0.000 0.938 137 K CB -0.337 31.747 32.500 -0.694 0.000 0.718 137 K HN 0.473 nan 8.250 nan 0.000 0.442 138 A N 1.061 123.791 122.820 -0.150 0.000 1.968 138 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 138 A C 1.925 179.447 177.584 -0.103 0.000 1.169 138 A CA 1.091 53.069 52.037 -0.097 0.000 0.638 138 A CB -0.246 18.730 19.000 -0.040 0.000 0.812 138 A HN 0.156 nan 8.150 nan 0.000 0.446 139 L N -1.235 119.936 121.223 -0.087 0.000 2.590 139 L HA 0.210 4.550 4.340 -0.000 0.000 0.227 139 L C 0.161 176.919 176.870 -0.186 0.000 1.099 139 L CA 0.001 54.759 54.840 -0.136 0.000 0.872 139 L CB 0.235 42.251 42.059 -0.071 0.000 1.088 139 L HN 0.300 nan 8.230 nan 0.000 0.479 140 N N -0.569 118.083 118.700 -0.081 0.000 2.572 140 N HA 0.201 4.941 4.740 -0.000 0.000 0.287 140 N C -2.356 173.225 175.510 0.119 0.000 1.136 140 N CA -1.183 51.899 53.050 0.053 0.000 0.900 140 N CB 2.096 40.670 38.487 0.145 0.000 1.484 140 N HN -0.306 nan 8.380 nan 0.000 0.526 141 P HA 0.002 nan 4.420 nan 0.000 0.222 141 P C -0.322 176.911 177.300 -0.111 0.000 1.147 141 P CA 1.094 64.235 63.100 0.069 0.000 0.790 141 P CB 0.301 32.014 31.700 0.021 0.000 0.780 142 K N 0.454 120.759 120.400 -0.158 0.000 2.333 142 K HA 0.166 4.486 4.320 -0.000 0.000 0.241 142 K C -0.450 176.063 176.600 -0.145 0.000 1.193 142 K CA -0.485 55.494 56.287 -0.513 0.000 1.142 142 K CB -0.416 31.941 32.500 -0.239 0.000 1.731 142 K HN 0.249 nan 8.250 nan 0.000 0.344 143 Y N -1.364 118.806 120.300 -0.217 0.000 2.509 143 Y HA 0.556 5.107 4.550 0.001 0.000 0.341 143 Y C -1.101 174.761 175.900 -0.065 0.000 1.038 143 Y CA -1.592 56.497 58.100 -0.019 0.000 1.089 143 Y CB 0.876 39.352 38.460 0.027 0.000 1.241 143 Y HN 0.068 nan 8.280 nan 0.000 0.468 144 Y N 3.249 123.762 120.300 0.356 0.000 2.346 144 Y HA 0.590 5.139 4.550 -0.001 0.000 0.332 144 Y C -0.901 175.224 175.900 0.375 0.000 0.985 144 Y CA -1.285 57.008 58.100 0.323 0.000 1.112 144 Y CB 1.676 40.268 38.460 0.219 0.000 1.170 144 Y HN 0.568 nan 8.280 nan 0.000 0.447 145 I N 4.184 125.081 120.570 0.544 0.000 2.339 145 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 145 I C -0.883 175.456 176.117 0.369 0.000 0.994 145 I CA -0.948 60.579 61.300 0.378 0.000 1.191 145 I CB 1.379 39.553 38.000 0.290 0.000 1.343 145 I HN 0.307 nan 8.210 nan 0.000 0.458 146 V N 7.003 127.087 119.914 0.283 0.000 2.325 146 V HA 0.391 4.511 4.120 -0.000 0.000 0.280 146 V C 0.117 176.330 176.094 0.198 0.000 1.016 146 V CA -0.767 61.687 62.300 0.257 0.000 0.818 146 V CB 1.064 32.989 31.823 0.170 0.000 1.019 146 V HN 0.654 nan 8.190 nan 0.000 0.434 147 R N 2.271 122.909 120.500 0.230 0.000 2.390 147 R HA 0.641 4.981 4.340 -0.000 0.000 0.291 147 R C 0.087 176.456 176.300 0.114 0.000 1.070 147 R CA -0.120 56.081 56.100 0.168 0.000 1.014 147 R CB 1.608 32.025 30.300 0.196 0.000 1.007 147 R HN 0.686 nan 8.270 nan 0.000 0.466 148 T N -0.098 114.508 114.554 0.086 0.000 2.716 148 T HA 0.815 5.165 4.350 -0.000 0.000 0.286 148 T C -1.675 173.074 174.700 0.083 0.000 1.052 148 T CA -0.443 61.691 62.100 0.055 0.000 1.024 148 T CB 1.824 70.723 68.868 0.052 0.000 1.349 148 T HN 0.703 nan 8.240 nan 0.000 0.525 149 A N -0.124 122.742 122.820 0.076 0.000 2.605 149 A HA 0.571 4.891 4.320 -0.000 0.000 0.294 149 A C -1.761 175.990 177.584 0.279 0.000 1.062 149 A CA -0.526 51.619 52.037 0.179 0.000 0.682 149 A CB 0.088 19.084 19.000 -0.008 0.000 1.278 149 A HN 1.021 nan 8.150 nan 0.000 0.410 150 W N -0.522 120.825 121.300 0.079 0.000 6.351 150 W HA -0.102 4.558 4.660 0.000 0.000 0.403 150 W C -0.267 176.338 176.519 0.145 0.000 1.540 150 W CA 0.627 58.038 57.345 0.110 0.000 1.055 150 W CB -1.527 27.784 29.460 -0.249 0.000 2.721 150 W HN 0.687 nan 8.180 nan 0.000 1.542 151 L N 2.133 123.541 121.223 0.309 0.000 2.305 151 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 151 L C 0.236 177.213 176.870 0.178 0.000 1.085 151 L CA -0.892 54.026 54.840 0.130 0.000 0.813 151 L CB 0.202 42.306 42.059 0.076 0.000 1.157 151 L HN 0.075 nan 8.230 nan 0.000 0.436 152 Y N 2.890 123.218 120.300 0.045 0.000 2.512 152 Y HA 0.983 5.533 4.550 0.000 0.000 0.348 152 Y C 0.006 175.771 175.900 -0.225 0.000 0.990 152 Y CA -0.417 57.638 58.100 -0.075 0.000 1.033 152 Y CB 1.547 39.938 38.460 -0.115 0.000 1.259 152 Y HN 0.773 nan 8.280 nan 0.000 0.461 153 G N 0.777 109.558 108.800 -0.032 0.000 2.485 153 G HA2 0.098 4.058 3.960 -0.000 0.000 0.182 153 G HA3 0.098 4.058 3.960 -0.000 0.000 0.182 153 G C -1.783 173.274 174.900 0.262 0.000 1.172 153 G CA -0.682 44.448 45.100 0.051 0.000 0.996 153 G HN 0.603 nan 8.290 nan 0.000 0.496 154 D N 1.168 121.693 120.400 0.209 0.000 2.545 154 D HA 0.526 5.166 4.640 -0.000 0.000 0.227 154 D C 0.551 176.930 176.300 0.130 0.000 1.150 154 D CA 1.399 55.511 54.000 0.186 0.000 1.046 154 D CB -0.254 40.626 40.800 0.133 0.000 1.098 154 D HN 1.062 nan 8.370 nan 0.000 0.502 155 G N 1.695 110.582 108.800 0.145 0.000 2.317 155 G HA2 0.022 3.982 3.960 -0.000 0.000 0.293 155 G HA3 0.022 3.982 3.960 -0.000 0.000 0.293 155 G C -0.901 174.064 174.900 0.109 0.000 1.287 155 G CA -1.014 44.147 45.100 0.101 0.000 0.850 155 G HN 0.208 nan 8.290 nan 0.000 0.515 156 N N 1.040 119.784 118.700 0.073 0.000 2.492 156 N HA 0.468 5.208 4.740 -0.000 0.000 0.260 156 N C 0.194 175.754 175.510 0.083 0.000 1.215 156 N CA 0.627 53.714 53.050 0.062 0.000 0.923 156 N CB 0.918 39.422 38.487 0.028 0.000 1.092 156 N HN 0.906 nan 8.380 nan 0.000 0.448 157 N N -0.974 117.778 118.700 0.087 0.000 3.356 157 N HA 0.071 4.811 4.740 -0.000 0.000 0.246 157 N C -0.170 175.399 175.510 0.100 0.000 1.480 157 N CA -0.767 52.362 53.050 0.132 0.000 0.877 157 N CB 0.075 38.690 38.487 0.214 0.000 1.431 157 N HN 0.191 nan 8.380 nan 0.000 0.500 158 F N 0.619 120.548 119.950 -0.035 0.000 2.216 158 F HA 0.009 4.536 4.527 -0.000 0.000 0.300 158 F C 1.487 177.123 175.800 -0.274 0.000 1.085 158 F CA 1.384 59.273 58.000 -0.185 0.000 1.326 158 F CB -0.026 38.877 39.000 -0.162 0.000 1.027 158 F HN 0.328 nan 8.300 nan 0.000 0.497 159 V N 0.662 120.485 119.914 -0.152 0.000 2.261 159 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 159 V C 2.404 178.373 176.094 -0.208 0.000 1.047 159 V CA 2.299 64.442 62.300 -0.261 0.000 1.015 159 V CB -0.735 31.068 31.823 -0.034 0.000 0.642 159 V HN 0.239 nan 8.190 nan 0.000 0.446 160 K N -0.327 120.043 120.400 -0.051 0.000 2.063 160 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 160 K C 1.273 177.806 176.600 -0.111 0.000 1.048 160 K CA 1.240 57.504 56.287 -0.039 0.000 0.928 160 K CB -0.447 32.074 32.500 0.034 0.000 0.713 160 K HN 0.466 nan 8.250 nan 0.000 0.442 164 N N 1.915 120.618 118.700 0.004 0.000 2.106 164 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 164 N C 1.833 177.370 175.510 0.045 0.000 1.029 164 N CA 1.725 54.782 53.050 0.012 0.000 0.848 164 N CB -0.004 38.477 38.487 -0.009 0.000 1.007 164 N HN 0.275 nan 8.380 nan 0.000 0.423 165 L N -0.602 120.643 121.223 0.036 0.000 2.046 165 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 165 L C 2.354 179.304 176.870 0.132 0.000 1.077 165 L CA 1.392 56.280 54.840 0.080 0.000 0.747 165 L CB -0.883 41.129 42.059 -0.078 0.000 0.896 165 L HN 0.329 nan 8.230 nan 0.000 0.432 166 G N -0.636 108.211 108.800 0.078 0.000 2.443 166 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 166 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 166 G C 1.821 176.669 174.900 -0.087 0.000 1.131 166 G CA 0.454 45.486 45.100 -0.113 0.000 0.775 166 G HN 0.176 nan 8.290 nan 0.000 0.547 167 K N 0.067 120.466 120.400 -0.002 0.000 2.296 167 K HA 0.024 4.344 4.320 -0.000 0.000 0.200 167 K C 2.631 179.210 176.600 -0.035 0.000 1.048 167 K CA 1.399 57.674 56.287 -0.021 0.000 0.966 167 K CB -0.221 32.277 32.500 -0.003 0.000 0.754 167 K HN 0.675 nan 8.250 nan 0.000 0.466 168 T N -2.598 111.951 114.554 -0.009 0.000 3.054 168 T HA 0.241 4.591 4.350 -0.000 0.000 0.255 168 T C 0.039 174.542 174.700 -0.329 0.000 1.035 168 T CA -0.267 61.761 62.100 -0.120 0.000 0.941 168 T CB -0.191 68.621 68.868 -0.094 0.000 1.026 168 T HN 0.351 nan 8.240 nan 0.000 0.533 169 H N -0.856 118.165 119.070 -0.082 0.000 2.851 169 H HA 0.593 5.149 4.556 -0.000 0.000 0.372 169 H C 0.969 176.230 175.328 -0.112 0.000 1.158 169 H CA -0.029 55.968 56.048 -0.084 0.000 1.159 169 H CB 1.677 31.392 29.762 -0.078 0.000 1.757 169 H HN 0.073 nan 8.280 nan 0.000 0.546 170 D N 1.432 121.843 120.400 0.019 0.000 2.240 170 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 170 D C 0.599 176.878 176.300 -0.037 0.000 0.963 170 D CA 1.059 55.039 54.000 -0.032 0.000 0.863 170 D CB 0.315 41.098 40.800 -0.029 0.000 0.973 170 D HN 0.659 nan 8.370 nan 0.000 0.501 171 E N -1.545 118.657 120.200 0.003 0.000 2.408 171 E HA 0.657 5.007 4.350 -0.000 0.000 0.275 171 E C -1.574 175.020 176.600 -0.011 0.000 0.935 171 E CA -0.848 55.544 56.400 -0.013 0.000 0.775 171 E CB 2.117 31.819 29.700 0.005 0.000 1.277 171 E HN 0.229 nan 8.360 nan 0.000 0.455 172 L N 1.044 122.260 121.223 -0.012 0.000 2.409 172 L HA 0.542 4.882 4.340 -0.000 0.000 0.262 172 L C -0.688 176.212 176.870 0.051 0.000 0.992 172 L CA -1.069 53.764 54.840 -0.012 0.000 0.817 172 L CB 2.451 44.508 42.059 -0.003 0.000 1.350 172 L HN 0.508 nan 8.230 nan 0.000 0.411 173 K N 1.858 122.280 120.400 0.036 0.000 2.213 173 K HA 0.689 5.009 4.320 -0.000 0.000 0.270 173 K C -1.287 175.374 176.600 0.102 0.000 1.002 173 K CA -0.565 55.764 56.287 0.072 0.000 0.868 173 K CB 2.240 34.761 32.500 0.036 0.000 1.093 173 K HN 0.216 nan 8.250 nan 0.000 0.454 174 V N 3.067 123.095 119.914 0.189 0.000 2.709 174 V HA 0.187 4.307 4.120 -0.000 0.000 0.308 174 V C -0.169 176.083 176.094 0.264 0.000 1.062 174 V CA -1.238 61.206 62.300 0.241 0.000 0.901 174 V CB 1.855 33.893 31.823 0.359 0.000 1.003 174 V HN 0.609 nan 8.190 nan 0.000 0.425 175 V N 0.949 120.992 119.914 0.216 0.000 2.599 175 V HA 0.159 4.279 4.120 -0.000 0.000 0.300 175 V C 0.802 177.124 176.094 0.379 0.000 1.034 175 V CA 0.424 62.863 62.300 0.232 0.000 1.115 175 V CB 0.113 32.042 31.823 0.177 0.000 0.934 175 V HN 0.971 nan 8.190 nan 0.000 0.485 176 H N 3.001 122.166 119.070 0.158 0.000 2.705 176 H HA 0.207 4.763 4.556 -0.000 0.000 0.269 176 H C 1.209 176.612 175.328 0.125 0.000 0.998 176 H CA 0.555 56.691 56.048 0.147 0.000 1.193 176 H CB 0.337 30.075 29.762 -0.039 0.000 1.485 176 H HN 0.955 nan 8.280 nan 0.000 0.521 177 D N -0.726 119.741 120.400 0.112 0.000 2.368 177 D HA 0.034 4.674 4.640 -0.000 0.000 0.218 177 D C -0.188 176.169 176.300 0.096 0.000 1.112 177 D CA -0.139 53.887 54.000 0.043 0.000 0.834 177 D CB -0.036 40.791 40.800 0.045 0.000 0.953 177 D HN 0.286 nan 8.370 nan 0.000 0.505 178 Q N 0.492 120.398 119.800 0.176 0.000 2.330 178 Q HA 0.532 4.872 4.340 -0.000 0.000 0.269 178 Q C -0.757 175.355 176.000 0.186 0.000 1.022 178 Q CA -1.040 54.898 55.803 0.225 0.000 0.796 178 Q CB 3.128 32.103 28.738 0.395 0.000 1.271 178 Q HN 0.169 nan 8.270 nan 0.000 0.450 179 V N -1.093 118.826 119.914 0.008 0.000 2.914 179 V HA 1.054 5.174 4.120 -0.000 0.000 0.314 179 V C -0.208 175.467 176.094 -0.699 0.000 1.084 179 V CA -0.151 61.991 62.300 -0.262 0.000 0.963 179 V CB 1.684 33.323 31.823 -0.307 0.000 1.025 179 V HN 0.860 nan 8.190 nan 0.000 0.432 180 G N 1.824 109.850 108.800 -1.289 0.000 2.450 180 G HA2 0.621 4.581 3.960 -0.000 0.000 0.273 180 G HA3 0.621 4.581 3.960 -0.000 0.000 0.273 180 G C -0.933 172.913 174.900 -1.756 0.000 1.221 180 G CA 0.082 44.112 45.100 -1.782 0.000 0.900 180 G HN 1.103 nan 8.290 nan 0.000 0.483 181 T N 2.237 115.762 114.554 -1.715 0.000 3.011 181 T HA 0.592 4.942 4.350 -0.000 0.000 0.303 181 T C -3.023 171.192 174.700 -0.808 0.000 0.997 181 T CA -0.705 60.733 62.100 -1.102 0.000 1.007 181 T CB 2.347 70.833 68.868 -0.638 0.000 1.017 181 T HN 0.309 nan 8.240 nan 0.000 0.443 182 P HA 0.261 nan 4.420 nan 0.000 0.264 182 P C -0.586 176.674 177.300 -0.066 0.000 1.193 182 P CA 0.009 62.879 63.100 -0.384 0.000 0.763 182 P CB 0.323 31.404 31.700 -1.032 0.000 0.810 183 T N 1.769 116.321 114.554 -0.004 0.000 2.841 183 T HA 0.334 4.684 4.350 -0.000 0.000 0.285 183 T C -0.202 174.095 174.700 -0.672 0.000 0.991 183 T CA -0.510 61.478 62.100 -0.186 0.000 0.966 183 T CB 1.012 69.804 68.868 -0.127 0.000 0.962 183 T HN 0.177 nan 8.240 nan 0.000 0.438 184 S N 1.547 116.812 115.700 -0.725 0.000 2.565 184 S HA 0.219 4.689 4.470 -0.000 0.000 0.274 184 S C 1.772 176.115 174.600 -0.429 0.000 1.309 184 S CA -0.305 57.339 58.200 -0.927 0.000 1.043 184 S CB 0.532 63.496 63.200 -0.393 0.000 0.939 184 S HN 0.854 nan 8.310 nan 0.000 0.504 185 T N 2.493 116.837 114.554 -0.350 0.000 2.946 185 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 185 T C 1.683 176.329 174.700 -0.090 0.000 1.104 185 T CA 1.334 63.343 62.100 -0.153 0.000 1.114 185 T CB -0.474 68.344 68.868 -0.083 0.000 0.867 185 T HN 0.404 nan 8.240 nan 0.000 0.513 186 V N 2.248 122.115 119.914 -0.078 0.000 2.307 186 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 186 V C 2.385 178.456 176.094 -0.038 0.000 1.045 186 V CA 2.171 64.456 62.300 -0.025 0.000 1.024 186 V CB -0.749 31.085 31.823 0.018 0.000 0.651 186 V HN 0.480 nan 8.190 nan 0.000 0.449 187 D N -0.174 120.192 120.400 -0.056 0.000 2.117 187 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 187 D C 1.897 178.163 176.300 -0.056 0.000 0.982 187 D CA 0.899 54.870 54.000 -0.048 0.000 0.828 187 D CB -0.191 40.581 40.800 -0.047 0.000 0.967 187 D HN 0.302 nan 8.370 nan 0.000 0.464 188 L N 0.794 121.976 121.223 -0.068 0.000 2.046 188 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 188 L C 2.002 178.839 176.870 -0.056 0.000 1.077 188 L CA 1.620 56.426 54.840 -0.056 0.000 0.747 188 L CB -0.787 41.240 42.059 -0.053 0.000 0.896 188 L HN 0.021 nan 8.230 nan 0.000 0.432 189 A N -0.571 122.218 122.820 -0.052 0.000 1.930 189 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 189 A C 2.424 179.970 177.584 -0.064 0.000 1.175 189 A CA 1.574 53.581 52.037 -0.050 0.000 0.627 189 A CB -0.510 18.471 19.000 -0.033 0.000 0.815 189 A HN 0.491 nan 8.150 nan 0.000 0.443 190 R N -0.778 119.687 120.500 -0.059 0.000 2.081 190 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 190 R C 2.032 178.274 176.300 -0.095 0.000 1.131 190 R CA 1.463 57.524 56.100 -0.065 0.000 0.960 190 R CB -0.491 29.780 30.300 -0.049 0.000 0.856 190 R HN 0.384 nan 8.270 nan 0.000 0.436 191 V N 0.248 120.101 119.914 -0.101 0.000 2.307 191 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 191 V C 2.289 178.262 176.094 -0.203 0.000 1.045 191 V CA 1.514 63.727 62.300 -0.146 0.000 1.024 191 V CB -0.238 31.513 31.823 -0.120 0.000 0.651 191 V HN 0.136 nan 8.190 nan 0.000 0.449 192 V N -0.097 119.717 119.914 -0.167 0.000 2.287 192 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 192 V C 2.253 178.195 176.094 -0.253 0.000 1.053 192 V CA 2.204 64.382 62.300 -0.204 0.000 1.027 192 V CB -0.482 31.266 31.823 -0.124 0.000 0.646 192 V HN 0.461 nan 8.190 nan 0.000 0.447 193 L N -0.435 120.681 121.223 -0.180 0.000 2.156 193 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 193 L C 2.520 179.279 176.870 -0.185 0.000 1.095 193 L CA 1.435 56.175 54.840 -0.166 0.000 0.770 193 L CB -0.604 41.392 42.059 -0.105 0.000 0.914 193 L HN 0.321 nan 8.230 nan 0.000 0.439 194 K N 0.815 121.104 120.400 -0.185 0.000 1.985 194 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 194 K C 2.094 178.552 176.600 -0.236 0.000 1.047 194 K CA 2.169 58.348 56.287 -0.179 0.000 0.932 194 K CB -0.136 32.267 32.500 -0.162 0.000 0.716 194 K HN 0.259 nan 8.250 nan 0.000 0.439 195 V N -0.607 119.098 119.914 -0.348 0.000 2.407 195 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 195 V C 2.248 178.089 176.094 -0.422 0.000 1.055 195 V CA 1.548 63.608 62.300 -0.400 0.000 1.049 195 V CB -0.695 30.775 31.823 -0.589 0.000 0.662 195 V HN 0.271 nan 8.190 nan 0.000 0.455 196 I N 0.654 120.871 120.570 -0.588 0.000 2.163 196 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 196 I C 2.688 178.692 176.117 -0.189 0.000 1.085 196 I CA 2.311 63.327 61.300 -0.474 0.000 1.347 196 I CB -0.639 37.138 38.000 -0.372 0.000 1.044 196 I HN 0.368 nan 8.210 nan 0.000 0.408 197 D N 0.796 121.095 120.400 -0.168 0.000 2.149 197 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 197 D C 1.817 178.071 176.300 -0.077 0.000 0.990 197 D CA 1.358 55.299 54.000 -0.098 0.000 0.839 197 D CB 0.094 40.838 40.800 -0.094 0.000 0.948 197 D HN 0.473 nan 8.370 nan 0.000 0.460 198 E N 0.153 120.296 120.200 -0.096 0.000 2.442 198 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 198 E C 0.067 176.618 176.600 -0.081 0.000 1.030 198 E CA -0.086 56.271 56.400 -0.071 0.000 0.869 198 E CB 0.290 29.947 29.700 -0.072 0.000 0.857 198 E HN 0.142 nan 8.360 nan 0.000 0.505 199 K N 1.399 121.723 120.400 -0.127 0.000 3.148 199 K HA -0.184 4.136 4.320 -0.000 0.000 0.267 199 K C -0.375 175.975 176.600 -0.417 0.000 0.996 199 K CA 0.160 56.239 56.287 -0.347 0.000 0.737 199 K CB -1.411 30.974 32.500 -0.192 0.000 1.308 199 K HN 0.062 nan 8.250 nan 0.000 0.470 200 N N 1.507 120.127 118.700 -0.134 0.000 3.083 200 N HA 0.083 4.823 4.740 -0.000 0.000 0.260 200 N C -0.827 174.806 175.510 0.204 0.000 1.163 200 N CA -0.148 52.931 53.050 0.049 0.000 1.060 200 N CB 0.110 38.644 38.487 0.077 0.000 1.345 200 N HN 0.098 nan 8.380 nan 0.000 0.515 201 Y N 0.734 121.053 120.300 0.032 0.000 2.357 201 Y HA 0.463 5.014 4.550 0.001 0.000 0.340 201 Y C 1.731 177.509 175.900 -0.203 0.000 1.260 201 Y CA 0.941 58.826 58.100 -0.359 0.000 1.425 201 Y CB 0.680 38.801 38.460 -0.564 0.000 1.326 201 Y HN 0.527 nan 8.280 nan 0.000 0.580 202 G N 0.060 108.697 108.800 -0.271 0.000 2.316 202 G HA2 0.040 4.000 3.960 -0.000 0.000 0.349 202 G HA3 0.040 4.000 3.960 -0.000 0.000 0.349 202 G C -1.292 173.581 174.900 -0.044 0.000 1.274 202 G CA -0.952 43.984 45.100 -0.273 0.000 1.018 202 G HN 0.550 nan 8.290 nan 0.000 0.486 203 T N 0.947 115.370 114.554 -0.218 0.000 2.771 203 T HA 0.681 5.031 4.350 -0.000 0.000 0.281 203 T C -1.024 173.400 174.700 -0.461 0.000 0.982 203 T CA 0.119 62.162 62.100 -0.096 0.000 0.978 203 T CB 0.635 69.489 68.868 -0.022 0.000 0.930 203 T HN 0.469 nan 8.240 nan 0.000 0.447 204 F N 1.288 121.267 119.950 0.049 0.000 2.540 204 F HA 0.390 4.917 4.527 0.000 0.000 0.317 204 F C 0.732 176.612 175.800 0.134 0.000 1.104 204 F CA -1.066 56.946 58.000 0.019 0.000 0.913 204 F CB 1.460 40.491 39.000 0.052 0.000 1.170 204 F HN 0.580 nan 8.300 nan 0.000 0.450 205 H N 0.974 120.154 119.070 0.183 0.000 2.548 205 H HA 0.434 4.990 4.556 -0.000 0.000 0.331 205 H C -0.826 174.573 175.328 0.119 0.000 1.093 205 H CA -0.506 55.620 56.048 0.130 0.000 1.367 205 H CB 1.601 31.408 29.762 0.075 0.000 1.455 205 H HN 0.644 nan 8.280 nan 0.000 0.519 206 C N 4.495 123.908 119.300 0.188 0.000 3.362 206 C HA 0.273 4.733 4.460 -0.000 0.000 0.276 206 C C 0.064 175.064 174.990 0.017 0.000 1.102 206 C CA -0.348 58.723 59.018 0.087 0.000 1.361 206 C CB -1.375 26.403 27.740 0.063 0.000 1.822 206 C HN 0.947 nan 8.230 nan 0.000 0.538 207 T N 0.792 115.334 114.554 -0.018 0.000 2.940 207 T HA 0.652 5.002 4.350 -0.000 0.000 0.288 207 T C 0.402 175.064 174.700 -0.062 0.000 1.045 207 T CA -0.511 61.541 62.100 -0.080 0.000 1.018 207 T CB 0.896 69.660 68.868 -0.174 0.000 1.151 207 T HN 0.624 nan 8.240 nan 0.000 0.529 208 C N 1.498 120.757 119.300 -0.069 0.000 2.705 208 C HA 0.309 4.769 4.460 -0.000 0.000 0.382 208 C C 1.139 176.126 174.990 -0.005 0.000 1.322 208 C CA -0.483 58.528 59.018 -0.011 0.000 2.290 208 C CB -0.500 27.269 27.740 0.048 0.000 2.650 208 C HN 0.836 nan 8.230 nan 0.000 0.695 209 K N 1.255 121.678 120.400 0.038 0.000 2.237 209 K HA 0.516 4.836 4.320 -0.000 0.000 0.270 209 K C 0.567 177.231 176.600 0.107 0.000 1.015 209 K CA 0.795 57.106 56.287 0.039 0.000 0.949 209 K CB 0.410 32.931 32.500 0.035 0.000 0.976 209 K HN 1.104 nan 8.250 nan 0.000 0.472 210 G N 1.169 110.007 108.800 0.064 0.000 2.549 210 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.404 210 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.404 210 G C -1.422 173.456 174.900 -0.037 0.000 1.292 210 G CA -0.563 44.614 45.100 0.129 0.000 0.935 210 G HN 0.692 nan 8.290 nan 0.000 0.512 211 I N -0.424 120.115 120.570 -0.051 0.000 2.743 211 I HA 0.657 4.827 4.170 -0.000 0.000 0.292 211 I C 0.038 175.988 176.117 -0.277 0.000 1.343 211 I CA -0.176 60.950 61.300 -0.289 0.000 1.038 211 I CB 1.535 39.408 38.000 -0.211 0.000 1.311 211 I HN 1.965 nan 8.210 nan 0.000 0.426 212 C N 2.979 121.978 119.300 -0.502 0.000 3.295 212 C HA 0.827 5.287 4.460 -0.000 0.000 0.341 212 C C -0.107 174.734 174.990 -0.248 0.000 1.418 212 C CA -0.048 58.788 59.018 -0.305 0.000 1.240 212 C CB 1.012 28.517 27.740 -0.392 0.000 1.562 212 C HN 0.965 nan 8.230 nan 0.000 0.457 213 S N -0.519 115.199 115.700 0.031 0.000 2.693 213 S HA 0.549 5.019 4.470 -0.000 0.000 0.276 213 S C 0.322 175.053 174.600 0.219 0.000 1.192 213 S CA -0.387 57.928 58.200 0.192 0.000 0.994 213 S CB 0.483 63.927 63.200 0.406 0.000 1.012 213 S HN 0.951 nan 8.310 nan 0.000 0.550 214 W N -0.427 120.986 121.300 0.188 0.000 2.374 214 W HA -0.073 4.587 4.660 0.000 0.000 0.288 214 W C 2.226 178.847 176.519 0.169 0.000 1.218 214 W CA 0.953 58.235 57.345 -0.105 0.000 1.245 214 W CB -0.584 28.640 29.460 -0.393 0.000 1.126 214 W HN 0.938 nan 8.180 nan 0.000 0.545 215 Y N 1.875 122.404 120.300 0.382 0.000 2.128 215 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 215 Y C 2.051 178.102 175.900 0.251 0.000 1.154 215 Y CA 2.247 60.511 58.100 0.274 0.000 1.149 215 Y CB -0.740 37.805 38.460 0.141 0.000 0.976 215 Y HN -0.156 nan 8.280 nan 0.000 0.505 216 D N -0.145 120.360 120.400 0.175 0.000 2.144 216 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 216 D C 2.078 178.512 176.300 0.223 0.000 0.984 216 D CA 1.177 55.240 54.000 0.105 0.000 0.834 216 D CB -0.665 40.289 40.800 0.257 0.000 0.955 216 D HN 0.356 nan 8.370 nan 0.000 0.465 217 F N 2.250 122.215 119.950 0.024 0.000 2.069 217 F HA -0.156 4.371 4.527 0.000 0.000 0.298 217 F C 2.297 178.189 175.800 0.153 0.000 1.113 217 F CA 1.219 59.259 58.000 0.067 0.000 1.214 217 F CB -0.942 38.040 39.000 -0.029 0.000 0.978 217 F HN -0.065 nan 8.300 nan 0.000 0.474 218 A N 0.066 123.033 122.820 0.245 0.000 1.883 218 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 218 A C 2.455 179.903 177.584 -0.226 0.000 1.186 218 A CA 2.296 54.243 52.037 -0.151 0.000 0.624 218 A CB -1.414 17.597 19.000 0.019 0.000 0.822 218 A HN 0.260 nan 8.150 nan 0.000 0.444 219 V N 0.020 119.880 119.914 -0.091 0.000 2.332 219 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 219 V C 2.620 178.747 176.094 0.055 0.000 1.055 219 V CA 2.559 64.840 62.300 -0.030 0.000 1.038 219 V CB -0.726 30.964 31.823 -0.221 0.000 0.651 219 V HN 0.758 nan 8.190 nan 0.000 0.450 220 E N 0.231 120.506 120.200 0.125 0.000 2.107 220 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 220 E C 1.938 178.590 176.600 0.087 0.000 0.982 220 E CA 1.254 57.751 56.400 0.162 0.000 0.809 220 E CB -0.334 29.566 29.700 0.333 0.000 0.756 220 E HN 0.600 nan 8.360 nan 0.000 0.459 221 I N -0.115 120.448 120.570 -0.012 0.000 2.163 221 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 221 I C 1.668 177.684 176.117 -0.168 0.000 1.085 221 I CA 1.121 62.306 61.300 -0.191 0.000 1.347 221 I CB -0.292 37.385 38.000 -0.538 0.000 1.044 221 I HN 0.127 nan 8.210 nan 0.000 0.408 222 F N 0.322 120.271 119.950 -0.002 0.000 2.259 222 F HA -0.070 4.458 4.527 0.000 0.000 0.298 222 F C 2.591 178.390 175.800 -0.002 0.000 1.088 222 F CA 0.957 58.947 58.000 -0.017 0.000 1.358 222 F CB -0.876 38.105 39.000 -0.031 0.000 1.040 222 F HN -0.055 nan 8.300 nan 0.000 0.505 223 R N 0.657 121.256 120.500 0.165 0.000 2.091 223 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 223 R C 2.083 178.425 176.300 0.071 0.000 1.136 223 R CA 1.437 57.596 56.100 0.099 0.000 0.959 223 R CB -0.522 29.820 30.300 0.072 0.000 0.856 223 R HN 0.305 nan 8.270 nan 0.000 0.437 224 L N -0.071 121.187 121.223 0.059 0.000 2.156 224 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 224 L C 2.374 179.267 176.870 0.039 0.000 1.095 224 L CA 1.582 56.445 54.840 0.039 0.000 0.770 224 L CB -0.244 41.835 42.059 0.033 0.000 0.914 224 L HN 0.408 nan 8.230 nan 0.000 0.439 225 T N -4.425 110.165 114.554 0.059 0.000 3.054 225 T HA 0.163 4.513 4.350 -0.000 0.000 0.259 225 T C 1.544 176.280 174.700 0.059 0.000 1.092 225 T CA 0.559 62.693 62.100 0.057 0.000 1.121 225 T CB 0.404 69.321 68.868 0.081 0.000 0.912 225 T HN 0.410 nan 8.240 nan 0.000 0.489 226 G N 1.519 110.363 108.800 0.074 0.000 2.157 226 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 226 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 226 G C 0.052 174.979 174.900 0.045 0.000 0.979 226 G CA -0.023 45.109 45.100 0.052 0.000 0.650 226 G HN 0.656 nan 8.290 nan 0.000 0.529 227 I N 1.960 122.578 120.570 0.079 0.000 2.598 227 I HA 0.391 4.561 4.170 -0.000 0.000 0.284 227 I C 0.997 177.069 176.117 -0.076 0.000 1.140 227 I CA 0.999 62.306 61.300 0.011 0.000 1.420 227 I CB 0.514 38.551 38.000 0.063 0.000 1.387 227 I HN 0.340 nan 8.210 nan 0.000 0.553 228 D N 6.936 127.274 120.400 -0.103 0.000 2.411 228 D HA 0.501 5.141 4.640 -0.000 0.000 0.225 228 D C -0.425 175.760 176.300 -0.192 0.000 1.156 228 D CA -0.139 53.795 54.000 -0.111 0.000 0.874 228 D CB 1.410 42.171 40.800 -0.065 0.000 1.034 228 D HN 0.336 nan 8.370 nan 0.000 0.502 229 V N 0.281 120.031 119.914 -0.272 0.000 2.891 229 V HA 0.783 4.903 4.120 -0.000 0.000 0.304 229 V C -0.266 175.699 176.094 -0.214 0.000 1.171 229 V CA -0.470 61.633 62.300 -0.328 0.000 0.943 229 V CB 1.708 33.126 31.823 -0.674 0.000 1.037 229 V HN 0.892 nan 8.190 nan 0.000 0.427 230 K N 5.013 125.347 120.400 -0.110 0.000 2.285 230 K HA 0.720 5.040 4.320 -0.000 0.000 0.286 230 K C -0.688 175.921 176.600 0.015 0.000 1.072 230 K CA -0.063 56.210 56.287 -0.024 0.000 0.913 230 K CB 1.061 33.561 32.500 -0.001 0.000 1.067 230 K HN 1.042 nan 8.250 nan 0.000 0.479 231 V N 2.563 122.533 119.914 0.094 0.000 2.439 231 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 231 V C 0.415 176.686 176.094 0.295 0.000 1.039 231 V CA -0.675 61.745 62.300 0.200 0.000 0.913 231 V CB 1.673 33.642 31.823 0.244 0.000 0.983 231 V HN 0.877 nan 8.190 nan 0.000 0.460 232 T N 7.235 121.929 114.554 0.233 0.000 2.779 232 T HA 0.448 4.798 4.350 -0.000 0.000 0.280 232 T C -2.677 172.060 174.700 0.063 0.000 0.987 232 T CA -1.160 61.016 62.100 0.127 0.000 0.966 232 T CB 1.910 70.813 68.868 0.059 0.000 0.933 232 T HN 0.494 nan 8.240 nan 0.000 0.442 233 P HA 0.359 nan 4.420 nan 0.000 0.276 233 P C -0.371 176.871 177.300 -0.097 0.000 1.230 233 P CA -0.419 62.434 63.100 -0.411 0.000 0.776 233 P CB 0.258 31.409 31.700 -0.916 0.000 0.888 234 C N 0.988 120.298 119.300 0.018 0.000 3.235 234 C HA 0.917 5.377 4.460 -0.000 0.000 0.351 234 C C 0.410 175.441 174.990 0.069 0.000 1.520 234 C CA -0.455 58.586 59.018 0.038 0.000 1.474 234 C CB 1.336 29.100 27.740 0.040 0.000 2.019 234 C HN 0.658 nan 8.230 nan 0.000 0.446 235 T N -2.199 112.386 114.554 0.052 0.000 2.952 235 T HA 0.451 4.801 4.350 -0.000 0.000 0.286 235 T C 0.713 175.442 174.700 0.049 0.000 1.024 235 T CA 0.203 62.336 62.100 0.055 0.000 1.029 235 T CB 0.991 69.882 68.868 0.038 0.000 1.094 235 T HN 0.765 nan 8.240 nan 0.000 0.515 236 T N 0.699 115.284 114.554 0.052 0.000 2.833 236 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 236 T C 1.692 176.409 174.700 0.027 0.000 1.054 236 T CA 1.558 63.683 62.100 0.042 0.000 1.135 236 T CB -0.324 68.575 68.868 0.052 0.000 0.869 236 T HN 0.756 nan 8.240 nan 0.000 0.466 237 E N 0.788 121.004 120.200 0.026 0.000 2.204 237 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 237 E C 2.203 178.811 176.600 0.014 0.000 0.989 237 E CA 0.750 57.161 56.400 0.019 0.000 0.824 237 E CB -0.049 29.662 29.700 0.019 0.000 0.756 237 E HN 0.564 nan 8.360 nan 0.000 0.477 238 E N -0.895 119.315 120.200 0.016 0.000 2.153 238 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 238 E C 0.367 176.970 176.600 0.005 0.000 0.988 238 E CA 1.077 57.484 56.400 0.011 0.000 0.811 238 E CB 0.159 29.867 29.700 0.015 0.000 0.746 238 E HN 0.294 nan 8.360 nan 0.000 0.466 239 F N 2.048 121.999 119.950 0.002 0.000 2.769 239 F HA 0.343 4.870 4.527 -0.000 0.000 0.358 239 F C -2.487 173.306 175.800 -0.012 0.000 1.285 239 F CA -2.125 55.870 58.000 -0.008 0.000 1.199 239 F CB -0.168 38.822 39.000 -0.016 0.000 1.558 239 F HN -0.169 nan 8.300 nan 0.000 0.583 240 P HA 0.583 nan 4.420 nan 0.000 0.275 240 P C -0.536 176.758 177.300 -0.010 0.000 1.228 240 P CA -0.066 63.032 63.100 -0.003 0.000 0.786 240 P CB 1.685 33.386 31.700 0.003 0.000 0.927 241 R N 1.756 122.251 120.500 -0.008 0.000 2.854 241 R HA 0.453 4.793 4.340 -0.000 0.000 0.271 241 R C -1.489 174.808 176.300 -0.005 0.000 0.994 241 R CA -1.064 55.027 56.100 -0.015 0.000 0.945 241 R CB -0.075 30.209 30.300 -0.027 0.000 1.194 241 R HN 0.446 nan 8.270 nan 0.000 0.476 242 P HA -0.008 nan 4.420 nan 0.000 0.216 242 P C -0.029 177.271 177.300 0.001 0.000 1.150 242 P CA 1.186 64.283 63.100 -0.006 0.000 0.837 242 P CB 0.117 31.805 31.700 -0.019 0.000 0.786 243 A N 0.018 122.838 122.820 -0.000 0.000 2.309 243 A HA 0.283 4.603 4.320 -0.000 0.000 0.298 243 A C -0.018 177.609 177.584 0.071 0.000 1.165 243 A CA -0.547 51.508 52.037 0.030 0.000 0.821 243 A CB 0.171 19.182 19.000 0.019 0.000 1.102 243 A HN -0.019 nan 8.150 nan 0.000 0.500 244 K N 1.907 122.359 120.400 0.088 0.000 2.416 244 K HA 0.207 4.527 4.320 -0.000 0.000 0.283 244 K C -0.174 176.506 176.600 0.133 0.000 1.037 244 K CA 0.534 56.876 56.287 0.090 0.000 0.995 244 K CB 0.539 33.084 32.500 0.074 0.000 0.938 244 K HN 0.623 nan 8.250 nan 0.000 0.475 245 R N 3.159 123.717 120.500 0.098 0.000 2.589 245 R HA 0.313 4.653 4.340 -0.000 0.000 0.293 245 R C -2.375 173.925 176.300 -0.001 0.000 0.963 245 R CA -1.975 54.165 56.100 0.066 0.000 0.905 245 R CB 1.075 31.453 30.300 0.129 0.000 1.144 245 R HN 0.403 nan 8.270 nan 0.000 0.459 246 P HA 0.073 nan 4.420 nan 0.000 0.275 246 P C 0.060 177.388 177.300 0.046 0.000 1.227 246 P CA -0.441 62.631 63.100 -0.046 0.000 0.781 246 P CB 1.066 32.692 31.700 -0.123 0.000 0.906 247 K N 0.712 121.152 120.400 0.067 0.000 2.097 247 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 247 K C 0.495 177.167 176.600 0.121 0.000 1.050 247 K CA 1.228 57.573 56.287 0.096 0.000 0.938 247 K CB -0.660 31.890 32.500 0.082 0.000 0.718 247 K HN 0.651 nan 8.250 nan 0.000 0.442 248 Y N 0.164 120.437 120.300 -0.045 0.000 2.331 248 Y HA 0.359 4.909 4.550 -0.000 0.000 0.326 248 Y C -0.407 175.414 175.900 -0.131 0.000 1.020 248 Y CA -0.955 57.086 58.100 -0.098 0.000 1.136 248 Y CB 1.882 40.279 38.460 -0.104 0.000 1.157 248 Y HN 0.033 nan 8.280 nan 0.000 0.444 249 S N 3.559 119.012 115.700 -0.411 0.000 2.794 249 S HA 0.281 4.751 4.470 -0.000 0.000 0.244 249 S C -1.109 173.147 174.600 -0.573 0.000 1.045 249 S CA -0.506 57.493 58.200 -0.335 0.000 1.114 249 S CB -0.346 62.741 63.200 -0.188 0.000 1.085 249 S HN 0.284 nan 8.310 nan 0.000 0.488 250 V N 2.879 122.306 119.914 -0.811 0.000 2.439 250 V HA 0.272 4.392 4.120 -0.000 0.000 0.271 250 V C 0.131 176.008 176.094 -0.363 0.000 1.040 250 V CA -0.119 61.783 62.300 -0.663 0.000 1.002 250 V CB 0.500 31.891 31.823 -0.719 0.000 1.000 250 V HN 0.617 nan 8.190 nan 0.000 0.477 251 L N 5.867 126.888 121.223 -0.338 0.000 2.289 251 L HA 0.551 4.891 4.340 -0.000 0.000 0.285 251 L C 0.486 177.309 176.870 -0.078 0.000 1.049 251 L CA -0.419 54.278 54.840 -0.239 0.000 0.804 251 L CB 1.084 42.927 42.059 -0.360 0.000 1.195 251 L HN 0.588 nan 8.230 nan 0.000 0.428 252 R N 2.216 122.741 120.500 0.042 0.000 2.308 252 R HA 0.166 4.506 4.340 -0.000 0.000 0.305 252 R C -0.230 176.180 176.300 0.183 0.000 1.053 252 R CA -0.612 55.529 56.100 0.068 0.000 0.957 252 R CB 0.626 30.932 30.300 0.009 0.000 1.022 252 R HN 0.501 nan 8.270 nan 0.000 0.461 253 N N 3.833 122.622 118.700 0.148 0.000 3.254 253 N HA -0.013 4.727 4.740 -0.000 0.000 0.308 253 N C -0.896 174.732 175.510 0.196 0.000 1.281 253 N CA 0.038 53.192 53.050 0.174 0.000 1.212 253 N CB -0.319 38.243 38.487 0.124 0.000 1.478 253 N HN 0.445 nan 8.380 nan 0.000 0.548 257 E N 1.245 121.489 120.200 0.074 0.000 2.118 257 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 257 E C 1.868 178.468 176.600 -0.001 0.000 0.992 257 E CA 1.495 57.929 56.400 0.055 0.000 0.804 257 E CB 0.064 29.837 29.700 0.121 0.000 0.741 257 E HN 0.432 nan 8.360 nan 0.000 0.458 258 L N 0.471 121.645 121.223 -0.082 0.000 2.492 258 L HA -0.031 4.309 4.340 -0.000 0.000 0.223 258 L C 2.096 178.945 176.870 -0.035 0.000 1.132 258 L CA 0.839 55.608 54.840 -0.119 0.000 0.850 258 L CB -0.343 41.558 42.059 -0.263 0.000 0.966 258 L HN 0.299 nan 8.230 nan 0.000 0.454 259 T N -5.271 109.293 114.554 0.017 0.000 3.066 259 T HA 0.012 4.362 4.350 -0.000 0.000 0.176 259 T C 1.289 176.010 174.700 0.035 0.000 0.826 259 T CA 0.637 62.765 62.100 0.046 0.000 1.280 259 T CB -0.184 68.754 68.868 0.116 0.000 2.214 259 T HN 0.053 nan 8.240 nan 0.000 0.399 260 T N -0.833 113.744 114.554 0.038 0.000 3.145 260 T HA 0.570 4.920 4.350 -0.000 0.000 0.255 260 T C 0.914 175.615 174.700 0.001 0.000 1.039 260 T CA 0.154 62.260 62.100 0.009 0.000 0.928 260 T CB -0.418 68.444 68.868 -0.009 0.000 1.029 260 T HN 1.614 nan 8.240 nan 0.000 0.554 261 G N 1.274 110.082 108.800 0.014 0.000 3.069 261 G HA2 0.049 4.009 3.960 -0.000 0.000 0.686 261 G HA3 0.049 4.009 3.960 -0.000 0.000 0.686 261 G C -1.172 173.734 174.900 0.011 0.000 1.161 261 G CA -0.882 44.225 45.100 0.012 0.000 0.804 261 G HN 0.291 nan 8.290 nan 0.000 0.608 262 D N 1.591 122.006 120.400 0.025 0.000 2.416 262 D HA 0.263 4.903 4.640 -0.000 0.000 0.240 262 D C 1.987 178.293 176.300 0.009 0.000 1.250 262 D CA -0.196 53.820 54.000 0.026 0.000 0.967 262 D CB -0.028 40.799 40.800 0.046 0.000 1.059 262 D HN 0.715 nan 8.370 nan 0.000 0.512 263 I N 0.635 121.201 120.570 -0.007 0.000 3.564 263 I HA 0.075 4.245 4.170 -0.000 0.000 0.294 263 I C 0.792 176.903 176.117 -0.010 0.000 1.289 263 I CA -0.337 60.956 61.300 -0.013 0.000 1.325 263 I CB -0.606 37.378 38.000 -0.027 0.000 1.039 263 I HN 0.139 nan 8.210 nan 0.000 0.474 264 T N -0.009 114.542 114.554 -0.006 0.000 2.802 264 T HA 0.345 4.695 4.350 -0.000 0.000 0.305 264 T C 0.301 175.004 174.700 0.005 0.000 1.053 264 T CA -0.448 61.650 62.100 -0.004 0.000 1.058 264 T CB 1.010 69.876 68.868 -0.003 0.000 0.988 264 T HN 0.351 nan 8.240 nan 0.000 0.539 265 R N 0.473 120.979 120.500 0.010 0.000 2.674 265 R HA 0.359 4.699 4.340 -0.000 0.000 0.266 265 R C 0.126 176.442 176.300 0.025 0.000 1.016 265 R CA -1.006 55.102 56.100 0.013 0.000 1.062 265 R CB 0.698 31.006 30.300 0.015 0.000 1.142 265 R HN 0.655 nan 8.270 nan 0.000 0.517 266 E N 2.447 122.651 120.200 0.006 0.000 2.481 266 E HA -0.157 4.193 4.350 -0.000 0.000 0.263 266 E C 1.018 177.624 176.600 0.010 0.000 0.992 266 E CA 0.260 56.656 56.400 -0.006 0.000 0.938 266 E CB 0.342 29.990 29.700 -0.085 0.000 0.933 266 E HN 0.705 nan 8.360 nan 0.000 0.453 267 W N 4.759 126.031 121.300 -0.046 0.000 2.363 267 W HA -0.170 4.490 4.660 -0.000 0.000 0.296 267 W C 0.918 177.441 176.519 0.008 0.000 1.212 267 W CA 0.596 57.915 57.345 -0.044 0.000 1.260 267 W CB -0.398 28.985 29.460 -0.128 0.000 1.131 267 W HN 0.389 nan 8.180 nan 0.000 0.530 268 K N 0.838 120.788 120.400 -0.750 0.000 2.148 268 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 268 K C 2.139 178.607 176.600 -0.219 0.000 1.050 268 K CA 1.808 57.688 56.287 -0.679 0.000 0.942 268 K CB -0.305 31.668 32.500 -0.878 0.000 0.724 268 K HN 0.216 nan 8.250 nan 0.000 0.446 269 E N 0.593 120.705 120.200 -0.146 0.000 2.047 269 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 269 E C 1.767 178.395 176.600 0.047 0.000 0.987 269 E CA 1.155 57.529 56.400 -0.043 0.000 0.799 269 E CB 0.168 29.844 29.700 -0.040 0.000 0.752 269 E HN 0.087 nan 8.360 nan 0.000 0.449 270 S N 0.780 116.538 115.700 0.097 0.000 2.382 270 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 270 S C 1.796 176.591 174.600 0.324 0.000 1.027 270 S CA 0.867 59.178 58.200 0.186 0.000 0.991 270 S CB -0.232 63.080 63.200 0.186 0.000 0.823 270 S HN 0.254 nan 8.310 nan 0.000 0.469 271 L N 2.089 123.504 121.223 0.320 0.000 2.044 271 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 271 L C 2.135 179.144 176.870 0.230 0.000 1.075 271 L CA 1.829 56.861 54.840 0.320 0.000 0.747 271 L CB -0.636 41.596 42.059 0.289 0.000 0.903 271 L HN 0.116 nan 8.230 nan 0.000 0.435 272 K N -0.387 120.090 120.400 0.129 0.000 2.063 272 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 272 K C 2.163 178.827 176.600 0.107 0.000 1.048 272 K CA 1.948 58.285 56.287 0.083 0.000 0.928 272 K CB -0.268 32.248 32.500 0.026 0.000 0.713 272 K HN 0.544 nan 8.250 nan 0.000 0.442 273 E N -0.648 119.633 120.200 0.135 0.000 2.110 273 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 273 E C 1.871 178.584 176.600 0.189 0.000 0.988 273 E CA 1.191 57.673 56.400 0.136 0.000 0.804 273 E CB -0.185 29.597 29.700 0.136 0.000 0.745 273 E HN 0.456 nan 8.360 nan 0.000 0.458 274 Y N 1.102 121.489 120.300 0.145 0.000 2.184 274 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 274 Y C 2.076 178.031 175.900 0.092 0.000 1.129 274 Y CA 1.372 59.573 58.100 0.169 0.000 1.144 274 Y CB -0.181 38.472 38.460 0.323 0.000 0.995 274 Y HN 0.040 nan 8.280 nan 0.000 0.513 275 I N 0.620 121.216 120.570 0.044 0.000 2.208 275 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 275 I C 1.839 177.901 176.117 -0.090 0.000 1.097 275 I CA 1.711 62.966 61.300 -0.075 0.000 1.363 275 I CB -1.329 36.679 38.000 0.013 0.000 1.051 275 I HN 0.286 nan 8.210 nan 0.000 0.413 276 D N 0.698 121.081 120.400 -0.029 0.000 2.123 276 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 276 D C 2.182 178.451 176.300 -0.052 0.000 0.992 276 D CA 0.894 54.878 54.000 -0.026 0.000 0.833 276 D CB -0.380 40.423 40.800 0.005 0.000 0.954 276 D HN 0.194 nan 8.370 nan 0.000 0.455 277 L N 0.547 121.729 121.223 -0.068 0.000 2.042 277 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 277 L C 2.160 178.948 176.870 -0.138 0.000 1.076 277 L CA 1.323 56.113 54.840 -0.083 0.000 0.749 277 L CB -0.421 41.600 42.059 -0.063 0.000 0.893 277 L HN 0.034 nan 8.230 nan 0.000 0.432 278 L N -0.981 120.096 121.223 -0.243 0.000 2.017 278 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 278 L C 1.516 178.314 176.870 -0.120 0.000 1.073 278 L CA 0.866 55.570 54.840 -0.226 0.000 0.745 278 L CB -0.497 41.377 42.059 -0.309 0.000 0.894 278 L HN 0.440 nan 8.230 nan 0.000 0.432 279 Q N 0.000 119.743 119.800 -0.096 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 279 Q CB 0.000 28.714 28.738 -0.039 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481