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 3eym_1_E DATA FIRST_RESID 9 DATA SEQUENCE STATLCLGHH AVPNGTLVKT ITDDQIEVTN ATELVQSSST GKIcNNPHRI DATA SEQUENCE LDGIDcTLID ALLGDPHcDV FQNETWDLFV ERSKAFSNcY PYDVPDYASL DATA SEQUENCE RSLVASSGTL EFITEGFTWT GVTQNGGSNA cKRGPGSGFF SRLNWLTKSG DATA SEQUENCE STYPVLNVTM PNNDNFDKLY IWGIHHPSTN QEQTSLYVQA SGRVTVSTRR DATA SEQUENCE SQQTIIPNIG SRPWVRGLSS RISIYWTIVK PGDVLVINSN GNLIAPRGYF DATA SEQUENCE KMRTGKSSIM RSDAPIDTcI SEcITPNGSI PNDKPFQNVN KITYGAcPKY DATA SEQUENCE VKQNTLKLAT GMRNVPEK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.600 174.600 0.000 0.000 1.055 9 S CA 0.000 58.200 58.200 0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 0.000 0.000 0.593 10 T N 1.255 115.809 114.554 0.000 0.000 2.778 10 T HA 0.981 5.332 4.350 0.001 0.000 0.293 10 T C -0.342 174.358 174.700 0.000 0.000 1.144 10 T CA -0.210 61.890 62.100 0.000 0.000 1.010 10 T CB 1.232 70.100 68.868 0.000 0.000 1.325 10 T HN 1.675 nan 8.240 nan 0.000 0.515 11 A N -0.052 122.768 122.820 0.000 0.000 2.569 11 A HA 0.849 5.169 4.320 0.001 0.000 0.290 11 A C -0.707 176.877 177.584 0.000 0.000 1.136 11 A CA -0.904 51.133 52.037 0.000 0.000 0.710 11 A CB 1.548 20.547 19.000 -0.000 0.000 1.303 11 A HN 0.937 nan 8.150 nan 0.000 0.413 12 T N 1.059 115.613 114.554 -0.000 0.000 2.840 12 T HA 0.536 4.886 4.350 0.001 0.000 0.287 12 T C -1.415 173.285 174.700 -0.000 0.000 0.991 12 T CA -0.125 61.975 62.100 -0.000 0.000 0.964 12 T CB 0.928 69.795 68.868 -0.001 0.000 0.954 12 T HN 0.674 nan 8.240 nan 0.000 0.438 13 L N 3.980 125.203 121.223 0.001 0.000 2.325 13 L HA 0.685 5.025 4.340 0.001 0.000 0.281 13 L C -1.104 175.767 176.870 0.002 0.000 1.004 13 L CA -0.367 54.473 54.840 0.001 0.000 0.823 13 L CB 0.604 42.664 42.059 0.002 0.000 1.236 13 L HN 0.749 nan 8.230 nan 0.000 0.415 14 C N 5.377 124.677 119.300 0.000 0.000 2.351 14 C HA 0.647 5.107 4.460 0.001 0.000 0.326 14 C C -0.120 174.872 174.990 0.002 0.000 1.272 14 C CA -0.941 58.077 59.018 0.001 0.000 1.650 14 C CB 0.939 28.677 27.740 -0.004 0.000 2.257 14 C HN 0.660 nan 8.230 nan 0.000 0.505 15 L N 3.144 124.372 121.223 0.009 0.000 2.307 15 L HA 0.823 5.164 4.340 0.001 0.000 0.282 15 L C 0.759 177.641 176.870 0.021 0.000 1.051 15 L CA 0.915 55.765 54.840 0.017 0.000 0.804 15 L CB 1.184 43.258 42.059 0.025 0.000 1.197 15 L HN 0.962 nan 8.230 nan 0.000 0.431 16 G N 0.209 109.022 108.800 0.022 0.000 2.682 16 G HA2 0.643 4.603 3.960 0.001 0.000 0.303 16 G HA3 0.643 4.603 3.960 0.001 0.000 0.303 16 G C -1.798 173.137 174.900 0.058 0.000 1.341 16 G CA -0.454 44.650 45.100 0.006 0.000 0.784 16 G HN 0.748 nan 8.290 nan 0.000 0.497 17 H N -1.869 117.231 119.070 0.050 0.000 2.960 17 H HA 0.770 5.327 4.556 0.001 0.000 0.338 17 H C -0.313 175.109 175.328 0.158 0.000 1.261 17 H CA -0.953 55.149 56.048 0.090 0.000 1.136 17 H CB 1.092 30.915 29.762 0.102 0.000 1.875 17 H HN 0.789 nan 8.280 nan 0.000 0.550 18 H N 0.799 119.957 119.070 0.148 0.000 2.505 18 H HA 0.837 5.393 4.556 0.001 0.000 0.358 18 H C -0.870 174.529 175.328 0.117 0.000 1.304 18 H CA -0.663 55.424 56.048 0.065 0.000 1.393 18 H CB 0.522 30.315 29.762 0.051 0.000 1.591 18 H HN 0.945 nan 8.280 nan 0.000 0.595 19 A N 0.240 123.039 122.820 -0.035 0.000 2.609 19 A HA 0.631 4.951 4.320 0.001 0.000 0.291 19 A C -0.753 176.755 177.584 -0.127 0.000 1.096 19 A CA -0.133 51.839 52.037 -0.108 0.000 0.684 19 A CB 1.331 20.311 19.000 -0.032 0.000 1.282 19 A HN 1.103 nan 8.150 nan 0.000 0.412 20 V N -2.600 117.249 119.914 -0.108 0.000 3.102 20 V HA 0.779 4.899 4.120 0.001 0.000 0.312 20 V C -2.544 173.527 176.094 -0.039 0.000 1.135 20 V CA -1.684 60.575 62.300 -0.068 0.000 1.022 20 V CB 1.352 33.129 31.823 -0.078 0.000 1.056 20 V HN 0.599 nan 8.190 nan 0.000 0.436 21 P HA 0.009 nan 4.420 nan 0.000 0.217 21 P C 0.138 177.429 177.300 -0.016 0.000 1.154 21 P CA 0.924 64.014 63.100 -0.016 0.000 0.841 21 P CB -0.114 31.580 31.700 -0.009 0.000 0.788 22 N N 0.705 119.396 118.700 -0.016 0.000 2.918 22 N HA 0.195 4.935 4.740 0.001 0.000 0.247 22 N C 0.472 175.971 175.510 -0.019 0.000 1.117 22 N CA -0.285 52.757 53.050 -0.014 0.000 1.005 22 N CB 0.186 38.668 38.487 -0.009 0.000 1.297 22 N HN -0.096 nan 8.380 nan 0.000 0.513 23 G N 0.475 109.264 108.800 -0.019 0.000 2.684 23 G HA2 0.316 4.277 3.960 0.001 0.000 0.255 23 G HA3 0.316 4.277 3.960 0.001 0.000 0.255 23 G C -0.587 174.304 174.900 -0.014 0.000 1.219 23 G CA -0.064 45.023 45.100 -0.021 0.000 0.901 23 G HN 0.391 nan 8.290 nan 0.000 0.548 24 T N 0.636 115.182 114.554 -0.013 0.000 2.824 24 T HA 0.417 4.768 4.350 0.001 0.000 0.282 24 T C 0.229 174.925 174.700 -0.007 0.000 0.993 24 T CA -0.305 61.791 62.100 -0.008 0.000 0.967 24 T CB 1.190 70.055 68.868 -0.005 0.000 0.960 24 T HN 0.306 nan 8.240 nan 0.000 0.441 25 L N 3.817 125.036 121.223 -0.006 0.000 2.397 25 L HA 0.681 5.021 4.340 0.001 0.000 0.271 25 L C 0.250 177.117 176.870 -0.005 0.000 1.148 25 L CA -0.442 54.394 54.840 -0.006 0.000 0.825 25 L CB 0.660 42.715 42.059 -0.006 0.000 1.117 25 L HN 0.462 nan 8.230 nan 0.000 0.456 26 V N -0.041 119.869 119.914 -0.005 0.000 3.188 26 V HA 0.538 4.659 4.120 0.001 0.000 0.305 26 V C -0.990 175.100 176.094 -0.006 0.000 1.232 26 V CA -1.263 61.035 62.300 -0.004 0.000 1.043 26 V CB 2.099 33.921 31.823 -0.002 0.000 1.068 26 V HN 0.689 nan 8.190 nan 0.000 0.439 27 K N 1.576 121.972 120.400 -0.007 0.000 2.130 27 K HA 0.764 5.085 4.320 0.001 0.000 0.268 27 K C -0.091 176.504 176.600 -0.007 0.000 0.983 27 K CA -0.146 56.135 56.287 -0.009 0.000 0.893 27 K CB 1.815 34.307 32.500 -0.014 0.000 1.066 27 K HN 1.072 nan 8.250 nan 0.000 0.450 28 T N -2.064 112.485 114.554 -0.008 0.000 2.724 28 T HA 0.327 4.677 4.350 0.001 0.000 0.274 28 T C 1.141 175.837 174.700 -0.008 0.000 0.984 28 T CA -0.908 61.188 62.100 -0.007 0.000 1.024 28 T CB 0.521 69.386 68.868 -0.006 0.000 1.320 28 T HN 0.265 nan 8.240 nan 0.000 0.555 29 I N 1.504 122.070 120.570 -0.006 0.000 2.315 29 I HA -0.062 4.109 4.170 0.001 0.000 0.248 29 I C 2.682 178.795 176.117 -0.007 0.000 1.117 29 I CA 2.182 63.478 61.300 -0.007 0.000 1.404 29 I CB -1.318 36.679 38.000 -0.005 0.000 1.071 29 I HN 0.987 nan 8.210 nan 0.000 0.419 30 T N -3.372 111.178 114.554 -0.006 0.000 3.037 30 T HA 0.116 4.467 4.350 0.001 0.000 0.251 30 T C 0.406 175.102 174.700 -0.007 0.000 1.079 30 T CA -0.084 62.012 62.100 -0.006 0.000 1.067 30 T CB 0.283 69.148 68.868 -0.005 0.000 0.948 30 T HN -0.007 nan 8.240 nan 0.000 0.496 31 D N 0.808 121.204 120.400 -0.007 0.000 2.787 31 D HA 0.352 4.992 4.640 0.001 0.000 0.246 31 D C -0.013 176.282 176.300 -0.009 0.000 1.150 31 D CA -0.553 53.443 54.000 -0.007 0.000 0.864 31 D CB 2.091 42.887 40.800 -0.007 0.000 1.481 31 D HN -0.020 nan 8.370 nan 0.000 0.509 32 D N 0.909 121.304 120.400 -0.009 0.000 2.144 32 D HA -0.078 4.563 4.640 0.001 0.000 0.200 32 D C -0.259 176.035 176.300 -0.010 0.000 0.978 32 D CA 1.428 55.422 54.000 -0.010 0.000 0.833 32 D CB 0.515 41.309 40.800 -0.010 0.000 0.961 32 D HN 0.246 nan 8.370 nan 0.000 0.470 33 Q N -0.104 119.691 119.800 -0.008 0.000 2.263 33 Q HA 0.509 4.849 4.340 0.001 0.000 0.262 33 Q C -1.518 174.478 176.000 -0.007 0.000 0.984 33 Q CA -0.444 55.355 55.803 -0.007 0.000 0.813 33 Q CB 2.842 31.576 28.738 -0.007 0.000 1.299 33 Q HN 0.163 nan 8.270 nan 0.000 0.428 34 I N 0.838 121.404 120.570 -0.007 0.000 2.752 34 I HA 0.314 4.485 4.170 0.001 0.000 0.295 34 I C -1.316 174.797 176.117 -0.008 0.000 1.219 34 I CA -0.460 60.836 61.300 -0.007 0.000 1.030 34 I CB 2.297 40.292 38.000 -0.008 0.000 1.259 34 I HN 0.568 nan 8.210 nan 0.000 0.423 35 E N 6.138 126.333 120.200 -0.008 0.000 2.200 35 E HA 0.518 4.869 4.350 0.001 0.000 0.283 35 E C -1.209 175.382 176.600 -0.015 0.000 1.015 35 E CA -0.627 55.767 56.400 -0.010 0.000 0.819 35 E CB 1.359 31.053 29.700 -0.009 0.000 1.081 35 E HN 0.450 nan 8.360 nan 0.000 0.397 36 V N 1.233 121.137 119.914 -0.017 0.000 3.019 36 V HA 0.377 4.497 4.120 0.001 0.000 0.317 36 V C 1.215 177.290 176.094 -0.031 0.000 1.094 36 V CA -0.065 62.222 62.300 -0.022 0.000 1.000 36 V CB 1.191 33.005 31.823 -0.014 0.000 1.060 36 V HN 0.838 nan 8.190 nan 0.000 0.443 37 T N -1.245 113.280 114.554 -0.048 0.000 2.881 37 T HA -0.010 4.340 4.350 0.001 0.000 0.270 37 T C 0.684 175.359 174.700 -0.041 0.000 1.068 37 T CA 1.572 63.624 62.100 -0.080 0.000 1.131 37 T CB -0.619 68.160 68.868 -0.148 0.000 0.871 37 T HN 0.984 nan 8.240 nan 0.000 0.479 38 N N -0.740 117.951 118.700 -0.016 0.000 3.171 38 N HA 0.473 5.214 4.740 0.001 0.000 0.239 38 N C -2.126 173.387 175.510 0.005 0.000 1.275 38 N CA -0.153 52.897 53.050 -0.001 0.000 0.920 38 N CB 1.482 39.976 38.487 0.012 0.000 1.554 38 N HN 0.385 nan 8.380 nan 0.000 0.504 39 A N 0.540 123.365 122.820 0.007 0.000 2.588 39 A HA 0.745 5.065 4.320 0.001 0.000 0.290 39 A C -1.374 176.218 177.584 0.012 0.000 1.136 39 A CA -0.469 51.575 52.037 0.010 0.000 0.681 39 A CB 1.740 20.745 19.000 0.008 0.000 1.282 39 A HN 0.450 nan 8.150 nan 0.000 0.421 40 T N -0.457 114.106 114.554 0.015 0.000 2.900 40 T HA 0.566 4.916 4.350 0.001 0.000 0.295 40 T C -1.142 173.571 174.700 0.022 0.000 1.044 40 T CA -0.237 61.872 62.100 0.016 0.000 0.995 40 T CB 1.499 70.375 68.868 0.014 0.000 1.072 40 T HN 0.823 nan 8.240 nan 0.000 0.473 41 E N 2.707 122.920 120.200 0.022 0.000 2.313 41 E HA 0.356 4.706 4.350 0.001 0.000 0.276 41 E C 0.156 176.781 176.600 0.041 0.000 1.031 41 E CA -0.069 56.349 56.400 0.030 0.000 0.857 41 E CB 0.589 30.303 29.700 0.024 0.000 1.040 41 E HN 0.595 nan 8.360 nan 0.000 0.408 42 L N 3.238 124.503 121.223 0.070 0.000 2.766 42 L HA 0.270 4.610 4.340 0.001 0.000 0.242 42 L C -0.434 176.529 176.870 0.155 0.000 1.136 42 L CA -0.149 54.757 54.840 0.110 0.000 0.933 42 L CB 0.695 42.871 42.059 0.195 0.000 1.241 42 L HN 0.296 nan 8.230 nan 0.000 0.522 43 V N 0.484 120.465 119.914 0.112 0.000 2.350 43 V HA 0.234 4.354 4.120 0.001 0.000 0.285 43 V C -0.076 176.053 176.094 0.058 0.000 1.014 43 V CA -0.655 61.706 62.300 0.101 0.000 0.831 43 V CB 1.391 33.245 31.823 0.053 0.000 1.000 43 V HN 0.109 nan 8.190 nan 0.000 0.433 44 Q N 3.529 123.364 119.800 0.059 0.000 2.271 44 Q HA 0.192 4.533 4.340 0.001 0.000 0.273 44 Q C 0.799 176.827 176.000 0.048 0.000 1.051 44 Q CA 0.668 56.499 55.803 0.047 0.000 0.901 44 Q CB 1.054 29.821 28.738 0.049 0.000 1.174 44 Q HN 0.939 nan 8.270 nan 0.000 0.385 45 S N 0.771 116.495 115.700 0.040 0.000 2.780 45 S HA 0.289 4.760 4.470 0.001 0.000 0.248 45 S C -0.168 174.457 174.600 0.041 0.000 1.036 45 S CA -0.027 58.198 58.200 0.041 0.000 1.061 45 S CB 0.116 63.333 63.200 0.027 0.000 1.037 45 S HN 0.503 nan 8.310 nan 0.000 0.584 46 S N 0.742 116.465 115.700 0.039 0.000 2.536 46 S HA 0.817 5.288 4.470 0.001 0.000 0.298 46 S C -0.652 173.971 174.600 0.038 0.000 1.083 46 S CA -0.594 57.627 58.200 0.035 0.000 0.995 46 S CB 1.938 65.154 63.200 0.027 0.000 1.058 46 S HN 0.244 nan 8.310 nan 0.000 0.488 47 S N 0.527 116.248 115.700 0.035 0.000 2.538 47 S HA 0.481 4.952 4.470 0.001 0.000 0.288 47 S C 1.165 175.782 174.600 0.028 0.000 1.108 47 S CA 0.009 58.230 58.200 0.035 0.000 0.971 47 S CB 1.391 64.615 63.200 0.040 0.000 1.041 47 S HN 1.165 nan 8.310 nan 0.000 0.483 48 T N 1.787 116.357 114.554 0.027 0.000 2.778 48 T HA 0.109 4.459 4.350 0.001 0.000 0.269 48 T C 1.497 176.209 174.700 0.021 0.000 1.050 48 T CA 1.889 64.003 62.100 0.023 0.000 1.137 48 T CB -0.849 68.033 68.868 0.022 0.000 0.860 48 T HN 2.007 nan 8.240 nan 0.000 0.468 49 G N 0.569 109.383 108.800 0.023 0.000 2.163 49 G HA2 -0.152 3.808 3.960 0.001 0.000 0.213 49 G HA3 -0.152 3.808 3.960 0.001 0.000 0.213 49 G C -0.143 174.768 174.900 0.018 0.000 0.991 49 G CA 0.063 45.175 45.100 0.020 0.000 0.653 49 G HN 0.778 nan 8.290 nan 0.000 0.518 50 K N -0.071 120.341 120.400 0.021 0.000 2.427 50 K HA 0.660 4.981 4.320 0.001 0.000 0.252 50 K C -0.275 176.339 176.600 0.025 0.000 0.931 50 K CA -0.960 55.338 56.287 0.019 0.000 0.793 50 K CB 2.274 34.784 32.500 0.016 0.000 1.211 50 K HN 0.150 nan 8.250 nan 0.000 0.426 51 I N 2.335 122.918 120.570 0.021 0.000 2.352 51 I HA 0.142 4.312 4.170 0.001 0.000 0.290 51 I C -0.028 176.109 176.117 0.034 0.000 1.036 51 I CA -0.729 60.590 61.300 0.031 0.000 1.336 51 I CB 0.825 38.835 38.000 0.017 0.000 1.407 51 I HN 0.521 nan 8.210 nan 0.000 0.497 52 c N 5.294 123.923 118.600 0.049 0.000 2.593 52 c HA 0.051 4.621 4.570 0.001 0.000 0.409 52 c C 1.671 175.791 174.090 0.050 0.000 1.304 52 c CA -0.646 55.709 56.329 0.043 0.000 2.007 52 c CB -0.203 42.333 42.510 0.043 0.000 2.614 52 c HN 0.857 nan 8.230 nan 0.000 0.585 53 N N 1.882 120.602 118.700 0.033 0.000 2.521 53 N HA -0.031 4.710 4.740 0.001 0.000 0.188 53 N C -0.153 175.377 175.510 0.035 0.000 1.146 53 N CA 0.563 53.635 53.050 0.035 0.000 0.893 53 N CB -0.247 38.254 38.487 0.022 0.000 0.975 53 N HN 0.576 nan 8.380 nan 0.000 0.451 54 N N -0.492 118.221 118.700 0.021 0.000 2.284 54 N HA 0.291 5.031 4.740 0.001 0.000 0.289 54 N C -2.540 172.930 175.510 -0.067 0.000 1.179 54 N CA -1.288 51.752 53.050 -0.016 0.000 0.774 54 N CB 2.875 41.350 38.487 -0.020 0.000 1.548 54 N HN -0.075 nan 8.380 nan 0.000 0.473 55 P HA 0.096 nan 4.420 nan 0.000 0.257 55 P C -0.550 176.641 177.300 -0.183 0.000 1.281 55 P CA 0.475 63.453 63.100 -0.203 0.000 0.826 55 P CB 0.157 31.701 31.700 -0.259 0.000 1.237 56 H N 0.607 119.730 119.070 0.088 0.000 2.473 56 H HA 0.257 4.813 4.556 0.001 0.000 0.327 56 H C 0.388 175.763 175.328 0.078 0.000 1.105 56 H CA -0.598 55.521 56.048 0.118 0.000 1.280 56 H CB 1.388 31.269 29.762 0.199 0.000 1.450 56 H HN -0.019 nan 8.280 nan 0.000 0.492 57 R N 3.807 124.428 120.500 0.201 0.000 2.413 57 R HA 0.062 4.403 4.340 0.001 0.000 0.333 57 R C -0.548 175.830 176.300 0.130 0.000 1.074 57 R CA -0.313 55.869 56.100 0.136 0.000 0.982 57 R CB -0.351 30.021 30.300 0.119 0.000 0.981 57 R HN 0.370 nan 8.270 nan 0.000 0.452 58 I N 6.271 126.893 120.570 0.086 0.000 2.315 58 I HA 0.146 4.317 4.170 0.001 0.000 0.291 58 I C -0.292 175.828 176.117 0.005 0.000 1.006 58 I CA -0.985 60.334 61.300 0.032 0.000 1.265 58 I CB 1.011 39.014 38.000 0.004 0.000 1.387 58 I HN 0.493 nan 8.210 nan 0.000 0.475 59 L N 6.906 128.103 121.223 -0.045 0.000 2.276 59 L HA 0.415 4.756 4.340 0.001 0.000 0.286 59 L C -0.213 176.433 176.870 -0.373 0.000 1.024 59 L CA -0.158 54.608 54.840 -0.123 0.000 0.826 59 L CB 0.782 42.818 42.059 -0.037 0.000 1.211 59 L HN 0.406 nan 8.230 nan 0.000 0.422 60 D N 3.263 123.528 120.400 -0.225 0.000 2.339 60 D HA 0.201 4.842 4.640 0.001 0.000 0.256 60 D C 1.149 177.274 176.300 -0.292 0.000 1.214 60 D CA 0.305 54.150 54.000 -0.258 0.000 0.877 60 D CB 1.727 42.464 40.800 -0.105 0.000 1.111 60 D HN 0.759 nan 8.370 nan 0.000 0.478 61 G N 3.921 112.345 108.800 -0.626 0.000 2.776 61 G HA2 -0.031 3.930 3.960 0.001 0.000 0.209 61 G HA3 -0.031 3.930 3.960 0.001 0.000 0.209 61 G C 1.543 176.399 174.900 -0.073 0.000 1.145 61 G CA 0.332 45.066 45.100 -0.609 0.000 0.791 61 G HN 0.764 nan 8.290 nan 0.000 0.530 62 I N 0.193 120.761 120.570 -0.002 0.000 4.890 62 I HA -0.408 3.763 4.170 0.001 0.000 0.039 62 I C 1.092 177.243 176.117 0.058 0.000 0.635 62 I CA 2.083 63.420 61.300 0.062 0.000 0.282 62 I CB -0.582 37.496 38.000 0.131 0.000 0.359 62 I HN 0.099 nan 8.210 nan 0.000 0.151 63 D N 0.676 121.136 120.400 0.100 0.000 2.462 63 D HA 0.306 4.947 4.640 0.001 0.000 0.221 63 D C -0.913 175.352 176.300 -0.058 0.000 1.173 63 D CA 0.205 54.229 54.000 0.041 0.000 0.831 63 D CB 0.240 41.102 40.800 0.104 0.000 1.001 63 D HN 0.238 nan 8.370 nan 0.000 0.499 64 c N 0.755 119.323 118.600 -0.053 0.000 2.408 64 c HA 0.540 5.110 4.570 0.001 0.000 0.321 64 c C 0.629 174.645 174.090 -0.122 0.000 1.245 64 c CA -0.970 55.267 56.329 -0.154 0.000 1.523 64 c CB 0.922 43.289 42.510 -0.238 0.000 2.178 64 c HN 0.335 nan 8.230 nan 0.000 0.488 65 T N 0.774 115.265 114.554 -0.105 0.000 2.898 65 T HA 0.232 4.582 4.350 0.001 0.000 0.301 65 T C 1.095 175.602 174.700 -0.322 0.000 1.049 65 T CA -0.475 61.555 62.100 -0.117 0.000 1.095 65 T CB 0.538 69.388 68.868 -0.031 0.000 0.976 65 T HN 0.511 nan 8.240 nan 0.000 0.539 66 L N 1.921 122.754 121.223 -0.650 0.000 2.043 66 L HA -0.076 4.265 4.340 0.001 0.000 0.212 66 L C 2.202 178.711 176.870 -0.601 0.000 1.075 66 L CA 1.624 55.838 54.840 -1.042 0.000 0.752 66 L CB -0.989 40.238 42.059 -1.387 0.000 0.891 66 L HN 0.751 nan 8.230 nan 0.000 0.432 67 I N -0.215 120.093 120.570 -0.438 0.000 2.179 67 I HA -0.271 3.900 4.170 0.001 0.000 0.242 67 I C 2.204 178.162 176.117 -0.264 0.000 1.088 67 I CA 1.374 62.457 61.300 -0.361 0.000 1.357 67 I CB -1.487 36.332 38.000 -0.302 0.000 1.051 67 I HN 0.314 nan 8.210 nan 0.000 0.409 68 D N 0.776 121.083 120.400 -0.155 0.000 2.178 68 D HA -0.086 4.554 4.640 0.001 0.000 0.201 68 D C 2.200 178.412 176.300 -0.147 0.000 0.980 68 D CA 1.354 55.292 54.000 -0.103 0.000 0.842 68 D CB 0.090 40.867 40.800 -0.039 0.000 0.948 68 D HN 0.319 nan 8.370 nan 0.000 0.472 69 A N 0.254 122.943 122.820 -0.219 0.000 1.970 69 A HA -0.039 4.281 4.320 0.001 0.000 0.216 69 A C 2.123 179.648 177.584 -0.099 0.000 1.170 69 A CA 0.594 52.544 52.037 -0.146 0.000 0.645 69 A CB -0.422 18.422 19.000 -0.259 0.000 0.816 69 A HN 0.261 nan 8.150 nan 0.000 0.447 70 L N -0.153 120.940 121.223 -0.217 0.000 1.988 70 L HA -0.042 4.298 4.340 0.001 0.000 0.207 70 L C 2.200 178.998 176.870 -0.120 0.000 1.071 70 L CA 1.662 56.351 54.840 -0.252 0.000 0.744 70 L CB -0.421 41.351 42.059 -0.478 0.000 0.893 70 L HN 0.350 nan 8.230 nan 0.000 0.433 71 L N 0.286 121.375 121.223 -0.223 0.000 2.127 71 L HA -0.038 4.302 4.340 0.001 0.000 0.211 71 L C 1.342 178.193 176.870 -0.033 0.000 1.089 71 L CA 0.888 55.572 54.840 -0.261 0.000 0.757 71 L CB -1.263 40.385 42.059 -0.685 0.000 0.899 71 L HN 0.692 nan 8.230 nan 0.000 0.434 72 G N 0.966 109.781 108.800 0.026 0.000 2.414 72 G HA2 -0.219 3.742 3.960 0.001 0.000 0.256 72 G HA3 -0.219 3.742 3.960 0.001 0.000 0.256 72 G C -0.161 174.811 174.900 0.120 0.000 1.128 72 G CA -0.018 45.123 45.100 0.068 0.000 0.944 72 G HN 0.324 nan 8.290 nan 0.000 0.500 73 D N 0.257 120.723 120.400 0.110 0.000 2.458 73 D HA 0.225 4.865 4.640 0.001 0.000 0.243 73 D C 0.037 176.318 176.300 -0.031 0.000 1.146 73 D CA -1.583 52.427 54.000 0.017 0.000 0.877 73 D CB 1.048 41.857 40.800 0.016 0.000 1.176 73 D HN 0.143 nan 8.370 nan 0.000 0.461 74 P HA -0.231 nan 4.420 nan 0.000 0.218 74 P C 1.174 178.513 177.300 0.064 0.000 1.165 74 P CA 1.869 64.994 63.100 0.041 0.000 0.922 74 P CB -0.291 31.450 31.700 0.069 0.000 0.794 75 H N -1.723 117.371 119.070 0.039 0.000 2.568 75 H HA 0.029 4.586 4.556 0.001 0.000 0.281 75 H C 0.346 175.709 175.328 0.058 0.000 1.028 75 H CA 0.848 56.923 56.048 0.047 0.000 1.199 75 H CB -1.078 28.722 29.762 0.064 0.000 1.352 75 H HN 0.157 nan 8.280 nan 0.000 0.605 76 c N 1.002 119.448 118.600 -0.257 0.000 3.000 76 c HA 0.141 4.712 4.570 0.001 0.000 0.286 76 c C 1.608 175.764 174.090 0.110 0.000 1.343 76 c CA -0.560 55.741 56.329 -0.046 0.000 1.742 76 c CB 0.078 42.494 42.510 -0.158 0.000 2.200 76 c HN 0.454 nan 8.230 nan 0.000 0.621 77 D N 1.611 122.024 120.400 0.023 0.000 2.182 77 D HA -0.111 4.530 4.640 0.001 0.000 0.201 77 D C 2.087 178.378 176.300 -0.017 0.000 0.986 77 D CA 1.126 55.140 54.000 0.024 0.000 0.847 77 D CB -0.058 40.751 40.800 0.013 0.000 0.942 77 D HN 0.303 nan 8.370 nan 0.000 0.467 78 V N 0.628 120.463 119.914 -0.132 0.000 2.527 78 V HA -0.257 3.864 4.120 0.001 0.000 0.255 78 V C 1.809 177.714 176.094 -0.315 0.000 1.081 78 V CA 1.317 63.439 62.300 -0.297 0.000 1.092 78 V CB -0.693 30.785 31.823 -0.575 0.000 0.673 78 V HN 0.120 nan 8.190 nan 0.000 0.470 79 F N -0.656 119.305 119.950 0.019 0.000 2.797 79 F HA 0.174 4.702 4.527 0.001 0.000 0.302 79 F C 1.441 177.298 175.800 0.095 0.000 1.130 79 F CA -0.439 57.598 58.000 0.062 0.000 1.387 79 F CB -0.439 38.600 39.000 0.065 0.000 1.107 79 F HN 0.196 nan 8.300 nan 0.000 0.577 80 Q N 1.497 121.412 119.800 0.192 0.000 2.283 80 Q HA -0.093 4.248 4.340 0.001 0.000 0.301 80 Q C 0.339 176.444 176.000 0.175 0.000 1.063 80 Q CA 0.350 56.252 55.803 0.165 0.000 0.952 80 Q CB 0.035 28.827 28.738 0.091 0.000 1.166 80 Q HN 0.274 nan 8.270 nan 0.000 0.381 81 N N 0.362 119.190 118.700 0.213 0.000 2.828 81 N HA -0.151 4.590 4.740 0.001 0.000 0.248 81 N C -0.487 175.135 175.510 0.187 0.000 1.044 81 N CA 1.008 54.166 53.050 0.181 0.000 0.851 81 N CB -0.485 38.070 38.487 0.115 0.000 1.136 81 N HN 0.578 nan 8.380 nan 0.000 0.572 82 E N 0.605 120.971 120.200 0.276 0.000 2.428 82 E HA 0.301 4.651 4.350 0.001 0.000 0.257 82 E C 0.898 177.689 176.600 0.319 0.000 1.197 82 E CA 0.606 57.202 56.400 0.327 0.000 0.974 82 E CB 0.586 30.578 29.700 0.487 0.000 0.976 82 E HN 0.452 nan 8.360 nan 0.000 0.463 83 T N -1.858 112.885 114.554 0.316 0.000 2.894 83 T HA 0.709 5.059 4.350 0.001 0.000 0.309 83 T C -1.171 173.710 174.700 0.302 0.000 1.208 83 T CA -1.072 61.085 62.100 0.094 0.000 1.016 83 T CB 0.941 69.800 68.868 -0.015 0.000 1.192 83 T HN 0.606 nan 8.240 nan 0.000 0.491 84 W N 0.372 121.713 121.300 0.068 0.000 3.146 84 W HA 0.728 5.388 4.660 0.001 0.000 0.319 84 W C -0.744 175.795 176.519 0.035 0.000 1.258 84 W CA -0.916 56.460 57.345 0.052 0.000 1.189 84 W CB 0.448 29.957 29.460 0.081 0.000 1.412 84 W HN 0.446 nan 8.180 nan 0.000 0.567 85 D N 0.610 121.144 120.400 0.222 0.000 2.259 85 D HA 0.082 4.722 4.640 0.001 0.000 0.216 85 D C -0.323 176.053 176.300 0.127 0.000 0.961 85 D CA 1.006 55.102 54.000 0.161 0.000 0.878 85 D CB 0.566 41.487 40.800 0.200 0.000 1.009 85 D HN 0.215 nan 8.370 nan 0.000 0.490 86 L N 0.529 121.786 121.223 0.056 0.000 2.404 86 L HA 0.363 4.704 4.340 0.001 0.000 0.272 86 L C -1.510 175.324 176.870 -0.061 0.000 0.980 86 L CA -0.782 53.960 54.840 -0.164 0.000 0.836 86 L CB 1.673 43.413 42.059 -0.533 0.000 1.238 86 L HN -0.216 nan 8.230 nan 0.000 0.408 87 F N 5.798 125.524 119.950 -0.373 0.000 2.404 87 F HA 0.565 5.092 4.527 0.001 0.000 0.358 87 F C -0.446 175.127 175.800 -0.377 0.000 1.120 87 F CA -0.493 57.155 58.000 -0.587 0.000 1.144 87 F CB 1.003 39.283 39.000 -1.200 0.000 1.133 87 F HN 0.218 nan 8.300 nan 0.000 0.495 88 V N 6.466 126.115 119.914 -0.442 0.000 2.364 88 V HA 0.176 4.297 4.120 0.001 0.000 0.272 88 V C -0.151 175.811 176.094 -0.220 0.000 1.036 88 V CA -0.617 61.538 62.300 -0.242 0.000 0.880 88 V CB 1.019 32.716 31.823 -0.210 0.000 0.991 88 V HN 0.677 nan 8.190 nan 0.000 0.460 89 E N 5.138 125.327 120.200 -0.018 0.000 2.200 89 E HA 0.392 4.742 4.350 0.001 0.000 0.283 89 E C -0.475 176.115 176.600 -0.016 0.000 1.015 89 E CA -0.771 55.645 56.400 0.027 0.000 0.819 89 E CB 1.202 30.938 29.700 0.060 0.000 1.081 89 E HN 0.455 nan 8.360 nan 0.000 0.397 90 R N 1.147 121.636 120.500 -0.019 0.000 2.457 90 R HA 0.125 4.465 4.340 0.001 0.000 0.284 90 R C 1.076 177.385 176.300 0.014 0.000 1.024 90 R CA -0.256 55.841 56.100 -0.006 0.000 1.025 90 R CB 1.032 31.331 30.300 -0.002 0.000 1.063 90 R HN 0.600 nan 8.270 nan 0.000 0.493 91 S N 1.360 117.069 115.700 0.016 0.000 2.469 91 S HA -0.170 4.300 4.470 0.001 0.000 0.238 91 S C 1.267 175.897 174.600 0.050 0.000 0.998 91 S CA 0.992 59.206 58.200 0.024 0.000 0.957 91 S CB -0.183 63.025 63.200 0.014 0.000 0.764 91 S HN 0.675 nan 8.310 nan 0.000 0.514 92 K N 1.646 122.085 120.400 0.065 0.000 2.486 92 K HA 0.354 4.674 4.320 0.001 0.000 0.194 92 K C 0.777 177.494 176.600 0.195 0.000 1.033 92 K CA 0.464 56.821 56.287 0.116 0.000 1.004 92 K CB -0.380 32.188 32.500 0.112 0.000 0.798 92 K HN 0.341 nan 8.250 nan 0.000 0.495 93 A N 1.788 124.681 122.820 0.123 0.000 2.483 93 A HA 0.377 4.697 4.320 0.001 0.000 0.238 93 A C -0.225 177.456 177.584 0.161 0.000 1.070 93 A CA -0.267 51.816 52.037 0.076 0.000 0.770 93 A CB -0.303 18.705 19.000 0.014 0.000 1.008 93 A HN 0.471 nan 8.150 nan 0.000 0.497 94 F N -0.924 119.096 119.950 0.117 0.000 2.631 94 F HA 0.700 5.227 4.527 0.000 0.000 0.308 94 F C -0.298 175.609 175.800 0.179 0.000 1.097 94 F CA -0.926 57.122 58.000 0.081 0.000 0.952 94 F CB 1.082 40.081 39.000 -0.000 0.000 1.307 94 F HN 0.298 nan 8.300 nan 0.000 0.450 95 S N 1.303 117.184 115.700 0.302 0.000 2.525 95 S HA 0.345 4.815 4.470 0.001 0.000 0.278 95 S C -0.198 174.613 174.600 0.353 0.000 1.234 95 S CA -0.474 57.912 58.200 0.310 0.000 1.058 95 S CB 0.890 64.255 63.200 0.275 0.000 0.983 95 S HN 0.683 nan 8.310 nan 0.000 0.495 96 N N 1.085 119.986 118.700 0.336 0.000 2.377 96 N HA 0.265 5.006 4.740 0.001 0.000 0.259 96 N C -0.682 174.898 175.510 0.117 0.000 1.332 96 N CA -0.097 53.097 53.050 0.241 0.000 0.877 96 N CB 0.331 38.978 38.487 0.267 0.000 1.299 96 N HN 0.525 nan 8.380 nan 0.000 0.501 97 c N -1.029 117.605 118.600 0.056 0.000 3.704 97 c HA 0.500 5.070 4.570 0.001 0.000 0.338 97 c C -0.122 173.912 174.090 -0.093 0.000 3.585 97 c CA -0.748 55.475 56.329 -0.176 0.000 1.633 97 c CB -0.159 41.961 42.510 -0.649 0.000 4.025 97 c HN 0.363 nan 8.230 nan 0.000 0.531 98 Y N 2.498 122.577 120.300 -0.368 0.000 2.702 98 Y HA 0.207 4.758 4.550 0.001 0.000 0.336 98 Y C -1.840 174.198 175.900 0.231 0.000 1.235 98 Y CA -0.107 57.978 58.100 -0.026 0.000 1.492 98 Y CB 0.412 38.876 38.460 0.006 0.000 1.308 98 Y HN 0.434 nan 8.280 nan 0.000 0.589 99 P HA 0.104 nan 4.420 nan 0.000 0.271 99 P C -1.789 175.770 177.300 0.432 0.000 1.220 99 P CA 0.419 63.645 63.100 0.210 0.000 0.768 99 P CB 0.211 31.906 31.700 -0.009 0.000 0.848 100 Y N 0.066 120.471 120.300 0.175 0.000 2.597 100 Y HA 0.703 5.253 4.550 0.001 0.000 0.340 100 Y C -1.256 174.681 175.900 0.060 0.000 1.097 100 Y CA -1.639 56.544 58.100 0.138 0.000 1.037 100 Y CB 0.932 39.456 38.460 0.108 0.000 1.305 100 Y HN 0.366 nan 8.280 nan 0.000 0.463 101 D N 0.069 120.489 120.400 0.033 0.000 2.450 101 D HA 0.669 5.309 4.640 0.001 0.000 0.238 101 D C -1.526 174.832 176.300 0.097 0.000 1.020 101 D CA -0.995 52.967 54.000 -0.064 0.000 1.010 101 D CB 2.429 43.184 40.800 -0.075 0.000 1.342 101 D HN 0.473 nan 8.370 nan 0.000 0.530 102 V N 0.748 120.710 119.914 0.080 0.000 2.380 102 V HA 0.412 4.532 4.120 0.001 0.000 0.286 102 V C -2.421 173.651 176.094 -0.036 0.000 1.015 102 V CA -1.593 60.711 62.300 0.007 0.000 0.834 102 V CB 1.135 33.026 31.823 0.113 0.000 1.009 102 V HN 0.552 nan 8.190 nan 0.000 0.428 103 P HA 0.123 nan 4.420 nan 0.000 0.265 103 P C 0.263 177.546 177.300 -0.029 0.000 1.193 103 P CA 0.479 63.518 63.100 -0.101 0.000 0.765 103 P CB 0.259 31.866 31.700 -0.155 0.000 0.823 104 D N 1.310 121.732 120.400 0.036 0.000 2.723 104 D HA -0.267 4.373 4.640 0.001 0.000 0.236 104 D C 0.501 176.875 176.300 0.124 0.000 1.138 104 D CA 0.501 54.556 54.000 0.092 0.000 0.676 104 D CB -1.456 39.415 40.800 0.118 0.000 1.069 104 D HN 0.442 nan 8.370 nan 0.000 0.430 105 Y N 0.294 120.578 120.300 -0.026 0.000 2.069 105 Y HA -0.278 4.273 4.550 0.001 0.000 0.278 105 Y C 2.269 178.130 175.900 -0.065 0.000 1.175 105 Y CA 3.179 61.248 58.100 -0.051 0.000 1.134 105 Y CB -0.743 37.675 38.460 -0.070 0.000 0.965 105 Y HN 0.216 nan 8.280 nan 0.000 0.498 106 A N -0.879 122.066 122.820 0.207 0.000 1.948 106 A HA -0.250 4.070 4.320 0.001 0.000 0.220 106 A C 2.442 180.000 177.584 -0.043 0.000 1.177 106 A CA 2.312 54.400 52.037 0.085 0.000 0.636 106 A CB -1.212 17.835 19.000 0.079 0.000 0.815 106 A HN 0.533 nan 8.150 nan 0.000 0.449 107 S N -1.016 114.674 115.700 -0.017 0.000 2.387 107 S HA -0.061 4.409 4.470 0.001 0.000 0.226 107 S C 1.832 176.289 174.600 -0.239 0.000 1.026 107 S CA 1.182 59.358 58.200 -0.040 0.000 0.972 107 S CB -0.321 62.959 63.200 0.133 0.000 0.814 107 S HN 0.520 nan 8.310 nan 0.000 0.477 108 L N 2.203 123.234 121.223 -0.320 0.000 2.027 108 L HA 0.059 4.399 4.340 0.001 0.000 0.206 108 L C 2.279 178.825 176.870 -0.541 0.000 1.074 108 L CA 1.724 56.188 54.840 -0.627 0.000 0.745 108 L CB -0.562 41.159 42.059 -0.563 0.000 0.898 108 L HN 0.115 nan 8.230 nan 0.000 0.433 109 R N -1.039 119.160 120.500 -0.503 0.000 2.103 109 R HA -0.205 4.135 4.340 0.001 0.000 0.242 109 R C 2.517 178.635 176.300 -0.303 0.000 1.142 109 R CA 1.751 57.585 56.100 -0.442 0.000 0.960 109 R CB -0.457 29.617 30.300 -0.377 0.000 0.858 109 R HN 0.561 nan 8.270 nan 0.000 0.439 110 S N 0.427 115.988 115.700 -0.232 0.000 2.355 110 S HA -0.127 4.343 4.470 0.001 0.000 0.222 110 S C 2.008 176.505 174.600 -0.172 0.000 1.031 110 S CA 1.413 59.520 58.200 -0.155 0.000 0.993 110 S CB -0.266 62.875 63.200 -0.100 0.000 0.859 110 S HN 0.412 nan 8.310 nan 0.000 0.453 111 L N 0.790 121.854 121.223 -0.266 0.000 2.093 111 L HA 0.134 4.474 4.340 0.001 0.000 0.208 111 L C 2.212 178.945 176.870 -0.227 0.000 1.085 111 L CA 1.422 56.101 54.840 -0.269 0.000 0.755 111 L CB -1.177 40.630 42.059 -0.421 0.000 0.904 111 L HN 0.166 nan 8.230 nan 0.000 0.435 112 V N 0.953 120.702 119.914 -0.274 0.000 2.307 112 V HA -0.204 3.917 4.120 0.001 0.000 0.245 112 V C 3.107 179.235 176.094 0.056 0.000 1.045 112 V CA 1.684 63.881 62.300 -0.172 0.000 1.024 112 V CB -1.379 30.273 31.823 -0.286 0.000 0.651 112 V HN 0.625 nan 8.190 nan 0.000 0.449 113 A N -0.458 122.366 122.820 0.007 0.000 1.892 113 A HA -0.300 4.020 4.320 0.001 0.000 0.218 113 A C 2.563 180.302 177.584 0.258 0.000 1.188 113 A CA 2.595 54.743 52.037 0.184 0.000 0.631 113 A CB -0.894 18.095 19.000 -0.018 0.000 0.822 113 A HN 0.485 nan 8.150 nan 0.000 0.447 114 S N -1.082 114.659 115.700 0.069 0.000 2.406 114 S HA -0.111 4.360 4.470 0.001 0.000 0.228 114 S C 2.291 176.876 174.600 -0.024 0.000 1.020 114 S CA 1.642 59.863 58.200 0.035 0.000 0.965 114 S CB -0.410 62.786 63.200 -0.007 0.000 0.798 114 S HN 0.678 nan 8.310 nan 0.000 0.488 115 S N 0.127 115.788 115.700 -0.064 0.000 2.383 115 S HA 0.094 4.564 4.470 0.001 0.000 0.227 115 S C 1.497 175.917 174.600 -0.299 0.000 1.026 115 S CA 1.684 59.803 58.200 -0.136 0.000 0.981 115 S CB -0.856 62.273 63.200 -0.118 0.000 0.818 115 S HN 1.258 nan 8.310 nan 0.000 0.472 116 G N 0.049 108.549 108.800 -0.500 0.000 2.143 116 G HA2 -0.202 3.758 3.960 0.001 0.000 0.248 116 G HA3 -0.202 3.758 3.960 0.001 0.000 0.248 116 G C 0.206 174.156 174.900 -1.583 0.000 0.991 116 G CA 0.703 45.015 45.100 -1.314 0.000 0.689 116 G HN 0.954 nan 8.290 nan 0.000 0.522 117 T N -1.336 112.560 114.554 -1.097 0.000 2.889 117 T HA 0.606 4.957 4.350 0.001 0.000 0.315 117 T C 0.454 175.077 174.700 -0.129 0.000 1.291 117 T CA -0.510 61.258 62.100 -0.553 0.000 1.028 117 T CB 1.225 69.929 68.868 -0.273 0.000 1.235 117 T HN 0.407 nan 8.240 nan 0.000 0.491 118 L N 1.816 123.126 121.223 0.146 0.000 2.906 118 L HA 0.425 4.766 4.340 0.001 0.000 0.255 118 L C 0.939 178.078 176.870 0.448 0.000 1.166 118 L CA -0.254 54.805 54.840 0.366 0.000 0.977 118 L CB 0.355 42.658 42.059 0.407 0.000 1.313 118 L HN 0.686 nan 8.230 nan 0.000 0.549 119 E N 1.725 122.066 120.200 0.234 0.000 2.868 119 E HA -0.144 4.206 4.350 0.001 0.000 0.246 119 E C -1.022 175.659 176.600 0.136 0.000 0.962 119 E CA 0.238 56.720 56.400 0.137 0.000 0.955 119 E CB 0.235 29.946 29.700 0.017 0.000 0.903 119 E HN 0.099 nan 8.360 nan 0.000 0.524 120 F N 5.574 125.431 119.950 -0.155 0.000 2.467 120 F HA 0.420 4.947 4.527 0.001 0.000 0.336 120 F C -1.007 174.545 175.800 -0.414 0.000 1.123 120 F CA -1.038 56.684 58.000 -0.462 0.000 0.964 120 F CB 0.791 39.452 39.000 -0.566 0.000 1.136 120 F HN 0.295 nan 8.300 nan 0.000 0.447 121 I N 4.844 124.695 120.570 -1.198 0.000 2.339 121 I HA 0.279 4.450 4.170 0.001 0.000 0.290 121 I C 0.160 175.681 176.117 -0.993 0.000 0.994 121 I CA -0.165 60.589 61.300 -0.910 0.000 1.191 121 I CB 1.722 39.130 38.000 -0.987 0.000 1.343 121 I HN 0.540 nan 8.210 nan 0.000 0.458 122 T N 6.155 120.472 114.554 -0.395 0.000 2.918 122 T HA 0.336 4.687 4.350 0.001 0.000 0.302 122 T C -0.040 174.594 174.700 -0.110 0.000 1.045 122 T CA -0.346 61.673 62.100 -0.133 0.000 1.114 122 T CB 0.430 69.353 68.868 0.092 0.000 0.965 122 T HN 0.484 nan 8.240 nan 0.000 0.540 123 E N 0.238 120.448 120.200 0.017 0.000 2.369 123 E HA 0.467 4.817 4.350 0.001 0.000 0.270 123 E C 0.146 176.728 176.600 -0.029 0.000 0.909 123 E CA -1.038 55.344 56.400 -0.030 0.000 0.775 123 E CB 1.691 31.360 29.700 -0.051 0.000 1.270 123 E HN 0.688 nan 8.360 nan 0.000 0.445 124 G N 1.892 110.601 108.800 -0.152 0.000 3.401 124 G HA2 0.150 4.110 3.960 0.001 0.000 0.251 124 G HA3 0.150 4.110 3.960 0.001 0.000 0.251 124 G C -0.411 174.355 174.900 -0.222 0.000 0.960 124 G CA -0.224 44.803 45.100 -0.121 0.000 1.900 124 G HN 0.235 nan 8.290 nan 0.000 0.645 125 F N 0.913 120.810 119.950 -0.089 0.000 2.578 125 F HA 0.152 4.679 4.527 0.001 0.000 0.381 125 F C 1.197 176.675 175.800 -0.536 0.000 1.069 125 F CA 0.493 58.265 58.000 -0.380 0.000 1.231 125 F CB 1.039 39.840 39.000 -0.331 0.000 1.086 125 F HN -0.055 nan 8.300 nan 0.000 0.564 126 T N 4.205 118.474 114.554 -0.474 0.000 2.801 126 T HA 0.183 4.534 4.350 0.001 0.000 0.306 126 T C -0.893 173.534 174.700 -0.454 0.000 1.020 126 T CA -0.426 61.466 62.100 -0.347 0.000 0.948 126 T CB -0.081 68.672 68.868 -0.193 0.000 0.962 126 T HN 0.376 nan 8.240 nan 0.000 0.465 127 W N 2.869 124.203 121.300 0.057 0.000 2.317 127 W HA 0.347 5.008 4.660 0.001 0.000 0.327 127 W C 0.389 176.890 176.519 -0.030 0.000 1.036 127 W CA -0.830 56.519 57.345 0.008 0.000 1.419 127 W CB 0.371 29.827 29.460 -0.007 0.000 1.253 127 W HN 0.346 nan 8.180 nan 0.000 0.392 128 T N 2.659 117.286 114.554 0.121 0.000 2.728 128 T HA 0.433 4.783 4.350 0.001 0.000 0.296 128 T C 0.926 175.639 174.700 0.021 0.000 0.940 128 T CA 0.498 62.626 62.100 0.047 0.000 1.013 128 T CB 0.827 69.702 68.868 0.012 0.000 0.912 128 T HN 0.845 nan 8.240 nan 0.000 0.484 129 G N 2.262 111.062 108.800 -0.001 0.000 2.131 129 G HA2 -0.154 3.806 3.960 0.001 0.000 0.223 129 G HA3 -0.154 3.806 3.960 0.001 0.000 0.223 129 G C 0.063 174.904 174.900 -0.099 0.000 0.990 129 G CA -0.030 45.048 45.100 -0.036 0.000 0.671 129 G HN 1.168 nan 8.290 nan 0.000 0.521 130 V N -3.369 116.479 119.914 -0.110 0.000 3.102 130 V HA 0.932 5.053 4.120 0.001 0.000 0.312 130 V C 0.195 176.222 176.094 -0.112 0.000 1.135 130 V CA -0.523 61.653 62.300 -0.207 0.000 1.022 130 V CB 1.732 33.306 31.823 -0.414 0.000 1.056 130 V HN 0.362 nan 8.190 nan 0.000 0.436 131 T N 2.685 117.160 114.554 -0.131 0.000 2.806 131 T HA 0.438 4.789 4.350 0.001 0.000 0.290 131 T C -0.108 174.518 174.700 -0.123 0.000 0.966 131 T CA -0.161 61.873 62.100 -0.109 0.000 1.060 131 T CB 0.947 69.733 68.868 -0.136 0.000 0.927 131 T HN 0.803 nan 8.240 nan 0.000 0.485 132 Q N 1.664 121.419 119.800 -0.074 0.000 2.171 132 Q HA 0.295 4.636 4.340 0.001 0.000 0.217 132 Q C 0.229 176.174 176.000 -0.091 0.000 0.995 132 Q CA -0.905 54.861 55.803 -0.063 0.000 0.979 132 Q CB 0.360 29.121 28.738 0.038 0.000 1.152 132 Q HN 0.636 nan 8.270 nan 0.000 0.525 133 N N -0.588 118.080 118.700 -0.055 0.000 2.710 133 N HA -0.173 4.567 4.740 0.001 0.000 0.249 133 N C -0.271 175.162 175.510 -0.128 0.000 1.059 133 N CA 0.763 53.789 53.050 -0.040 0.000 0.720 133 N CB -1.474 37.015 38.487 0.004 0.000 0.983 133 N HN 0.716 nan 8.380 nan 0.000 0.544 134 G N -1.058 107.573 108.800 -0.280 0.000 2.568 134 G HA2 0.409 4.369 3.960 0.001 0.000 0.231 134 G HA3 0.409 4.369 3.960 0.001 0.000 0.231 134 G C 0.650 175.414 174.900 -0.227 0.000 1.261 134 G CA 0.291 45.087 45.100 -0.506 0.000 0.855 134 G HN 0.512 nan 8.290 nan 0.000 0.576 135 G N -1.261 107.450 108.800 -0.147 0.000 2.690 135 G HA2 0.591 4.552 3.960 0.001 0.000 0.293 135 G HA3 0.591 4.552 3.960 0.001 0.000 0.293 135 G C -1.185 173.872 174.900 0.262 0.000 1.399 135 G CA 0.011 45.203 45.100 0.152 0.000 0.890 135 G HN 0.918 nan 8.290 nan 0.000 0.485 136 S N -1.091 114.847 115.700 0.397 0.000 2.599 136 S HA 0.413 4.884 4.470 0.001 0.000 0.287 136 S C 0.595 175.314 174.600 0.199 0.000 1.105 136 S CA -0.792 57.631 58.200 0.372 0.000 0.899 136 S CB 1.626 65.200 63.200 0.624 0.000 1.100 136 S HN 0.437 nan 8.310 nan 0.000 0.482 137 N N 1.634 120.410 118.700 0.127 0.000 2.381 137 N HA -0.007 4.734 4.740 0.001 0.000 0.182 137 N C 1.354 176.884 175.510 0.033 0.000 1.025 137 N CA 1.085 54.173 53.050 0.063 0.000 0.888 137 N CB -0.315 38.194 38.487 0.036 0.000 0.965 137 N HN 0.614 nan 8.380 nan 0.000 0.438 138 A N -0.924 121.905 122.820 0.015 0.000 2.208 138 A HA 0.070 4.390 4.320 0.001 0.000 0.209 138 A C 0.875 178.452 177.584 -0.011 0.000 1.161 138 A CA 0.141 52.150 52.037 -0.047 0.000 0.782 138 A CB -0.047 18.846 19.000 -0.178 0.000 0.816 138 A HN 0.326 nan 8.150 nan 0.000 0.477 139 c N 1.529 120.152 118.600 0.037 0.000 3.287 139 c HA 0.403 4.974 4.570 0.001 0.000 0.260 139 c C -0.441 173.677 174.090 0.047 0.000 1.133 139 c CA -1.135 55.199 56.329 0.008 0.000 1.402 139 c CB -0.946 41.531 42.510 -0.055 0.000 1.832 139 c HN 0.377 nan 8.230 nan 0.000 0.509 140 K N 2.800 123.227 120.400 0.045 0.000 2.249 140 K HA 0.310 4.630 4.320 0.001 0.000 0.280 140 K C -0.091 176.541 176.600 0.053 0.000 1.033 140 K CA -0.185 56.133 56.287 0.052 0.000 0.946 140 K CB 1.340 33.867 32.500 0.044 0.000 1.005 140 K HN 0.581 nan 8.250 nan 0.000 0.469 141 R N 1.874 122.407 120.500 0.054 0.000 2.272 141 R HA 0.204 4.545 4.340 0.001 0.000 0.323 141 R C 0.380 176.708 176.300 0.046 0.000 1.002 141 R CA 0.390 56.522 56.100 0.052 0.000 0.900 141 R CB 0.421 30.753 30.300 0.053 0.000 1.151 141 R HN 0.938 nan 8.270 nan 0.000 0.507 142 G N 4.992 113.818 108.800 0.044 0.000 2.565 142 G HA2 -0.354 3.606 3.960 0.001 0.000 0.295 142 G HA3 -0.354 3.606 3.960 0.001 0.000 0.295 142 G C -1.103 173.817 174.900 0.034 0.000 1.165 142 G CA 0.032 45.154 45.100 0.037 0.000 0.977 142 G HN 0.553 nan 8.290 nan 0.000 0.546 143 P HA 0.166 nan 4.420 nan 0.000 0.213 143 P C 1.264 178.581 177.300 0.028 0.000 1.170 143 P CA 2.753 65.868 63.100 0.026 0.000 0.893 143 P CB -0.442 31.272 31.700 0.022 0.000 0.784 144 G N -0.889 107.930 108.800 0.032 0.000 3.217 144 G HA2 0.379 4.339 3.960 0.001 0.000 0.213 144 G HA3 0.379 4.339 3.960 0.001 0.000 0.213 144 G C -0.826 174.102 174.900 0.047 0.000 1.294 144 G CA -0.352 44.769 45.100 0.035 0.000 0.987 144 G HN 0.058 nan 8.290 nan 0.000 0.584 145 S N -0.766 114.965 115.700 0.051 0.000 2.571 145 S HA 0.412 4.882 4.470 0.001 0.000 0.298 145 S C 0.611 175.268 174.600 0.094 0.000 1.280 145 S CA 0.659 58.905 58.200 0.077 0.000 1.052 145 S CB 0.427 63.666 63.200 0.064 0.000 0.799 145 S HN 1.141 nan 8.310 nan 0.000 0.501 146 G N 0.531 109.414 108.800 0.138 0.000 2.782 146 G HA2 0.767 4.728 3.960 0.001 0.000 0.304 146 G HA3 0.767 4.728 3.960 0.001 0.000 0.304 146 G C -1.729 173.348 174.900 0.294 0.000 1.315 146 G CA -0.514 44.683 45.100 0.161 0.000 0.791 146 G HN 0.513 nan 8.290 nan 0.000 0.519 147 F N -1.816 118.133 119.950 -0.001 0.000 2.817 147 F HA 0.621 5.148 4.527 0.001 0.000 0.317 147 F C -1.133 174.594 175.800 -0.122 0.000 1.168 147 F CA -1.675 56.287 58.000 -0.064 0.000 0.911 147 F CB 0.987 40.052 39.000 0.108 0.000 1.337 147 F HN 0.445 nan 8.300 nan 0.000 0.464 148 F N 2.165 121.863 119.950 -0.420 0.000 2.602 148 F HA 0.090 4.617 4.527 0.001 0.000 0.385 148 F C 1.738 177.521 175.800 -0.029 0.000 1.063 148 F CA 0.889 58.732 58.000 -0.261 0.000 1.233 148 F CB 0.396 39.141 39.000 -0.424 0.000 1.067 148 F HN 0.466 nan 8.300 nan 0.000 0.564 149 S N 2.357 118.128 115.700 0.119 0.000 2.440 149 S HA -0.174 4.296 4.470 0.001 0.000 0.238 149 S C 1.621 176.226 174.600 0.008 0.000 1.010 149 S CA 0.816 59.056 58.200 0.067 0.000 0.972 149 S CB -0.124 63.083 63.200 0.011 0.000 0.774 149 S HN 0.613 nan 8.310 nan 0.000 0.501 150 R N 0.477 120.965 120.500 -0.020 0.000 2.362 150 R HA 0.507 4.847 4.340 0.001 0.000 0.227 150 R C -0.133 176.212 176.300 0.075 0.000 0.905 150 R CA 0.003 55.993 56.100 -0.185 0.000 1.067 150 R CB -0.354 29.710 30.300 -0.392 0.000 1.078 150 R HN 0.437 nan 8.270 nan 0.000 0.516 151 L N 0.497 121.844 121.223 0.207 0.000 2.354 151 L HA 0.447 4.788 4.340 0.001 0.000 0.264 151 L C -0.361 176.738 176.870 0.381 0.000 1.008 151 L CA -1.044 53.977 54.840 0.301 0.000 0.819 151 L CB 2.038 44.289 42.059 0.319 0.000 1.339 151 L HN -0.176 nan 8.230 nan 0.000 0.420 152 N N 1.205 120.058 118.700 0.255 0.000 2.531 152 N HA 0.149 4.889 4.740 0.001 0.000 0.268 152 N C -1.507 174.026 175.510 0.038 0.000 1.023 152 N CA -0.475 52.655 53.050 0.133 0.000 0.896 152 N CB 1.180 39.704 38.487 0.061 0.000 1.233 152 N HN 0.454 nan 8.380 nan 0.000 0.512 153 W N 7.121 128.222 121.300 -0.332 0.000 2.507 153 W HA 0.339 4.999 4.660 0.001 0.000 0.334 153 W C -0.857 175.477 176.519 -0.309 0.000 1.165 153 W CA -0.964 56.094 57.345 -0.478 0.000 1.460 153 W CB -0.251 28.608 29.460 -1.002 0.000 1.404 153 W HN 0.391 nan 8.180 nan 0.000 0.435 154 L N 6.760 128.041 121.223 0.096 0.000 2.375 154 L HA 0.521 4.862 4.340 0.001 0.000 0.271 154 L C 0.956 177.912 176.870 0.143 0.000 1.107 154 L CA -0.211 54.607 54.840 -0.037 0.000 0.806 154 L CB 1.016 42.969 42.059 -0.177 0.000 1.146 154 L HN 0.402 nan 8.230 nan 0.000 0.447 155 T N -1.593 112.962 114.554 0.002 0.000 2.816 155 T HA 0.333 4.683 4.350 0.001 0.000 0.299 155 T C -0.675 174.055 174.700 0.051 0.000 1.230 155 T CA -1.252 60.887 62.100 0.066 0.000 1.007 155 T CB 1.688 70.372 68.868 -0.307 0.000 1.289 155 T HN 0.619 nan 8.240 nan 0.000 0.508 156 K N 0.346 120.841 120.400 0.158 0.000 2.494 156 K HA 0.294 4.614 4.320 0.001 0.000 0.273 156 K C -0.234 176.345 176.600 -0.034 0.000 0.970 156 K CA -0.321 56.029 56.287 0.106 0.000 0.963 156 K CB 0.319 32.887 32.500 0.114 0.000 0.913 156 K HN 0.642 nan 8.250 nan 0.000 0.502 157 S N 1.595 117.272 115.700 -0.038 0.000 2.774 157 S HA 0.444 4.915 4.470 0.001 0.000 0.297 157 S C 0.067 174.654 174.600 -0.023 0.000 1.143 157 S CA 0.180 58.351 58.200 -0.047 0.000 1.090 157 S CB 0.329 63.492 63.200 -0.062 0.000 1.019 157 S HN 1.250 nan 8.310 nan 0.000 0.482 158 G N 3.657 112.444 108.800 -0.021 0.000 2.326 158 G HA2 -0.168 3.792 3.960 0.001 0.000 0.286 158 G HA3 -0.168 3.792 3.960 0.001 0.000 0.286 158 G C 0.539 175.440 174.900 0.003 0.000 1.096 158 G CA 0.775 45.869 45.100 -0.011 0.000 1.003 158 G HN 2.441 nan 8.290 nan 0.000 0.503 159 S N -3.774 111.930 115.700 0.006 0.000 3.146 159 S HA -0.193 4.277 4.470 0.001 0.000 0.285 159 S C 0.765 175.391 174.600 0.044 0.000 1.293 159 S CA 2.414 60.626 58.200 0.021 0.000 1.137 159 S CB -2.367 60.841 63.200 0.014 0.000 1.357 159 S HN 2.835 nan 8.310 nan 0.000 0.678 160 T N -1.238 113.347 114.554 0.052 0.000 2.881 160 T HA 0.591 4.942 4.350 0.001 0.000 0.290 160 T C -1.225 173.552 174.700 0.128 0.000 1.000 160 T CA -0.664 61.487 62.100 0.084 0.000 0.978 160 T CB 1.693 70.595 68.868 0.057 0.000 0.997 160 T HN 0.634 nan 8.240 nan 0.000 0.443 161 Y N 5.482 125.809 120.300 0.045 0.000 2.464 161 Y HA 0.475 5.025 4.550 0.001 0.000 0.326 161 Y C -2.422 173.511 175.900 0.055 0.000 0.969 161 Y CA -2.387 55.751 58.100 0.062 0.000 1.270 161 Y CB 1.383 39.906 38.460 0.104 0.000 1.103 161 Y HN 0.567 nan 8.280 nan 0.000 0.491 162 P HA 0.069 nan 4.420 nan 0.000 0.275 162 P C -0.712 176.712 177.300 0.206 0.000 1.270 162 P CA -0.249 62.933 63.100 0.137 0.000 0.791 162 P CB 1.324 33.055 31.700 0.051 0.000 1.089 163 V N 1.551 121.546 119.914 0.135 0.000 2.352 163 V HA 0.053 4.173 4.120 0.001 0.000 0.253 163 V C 0.927 177.093 176.094 0.119 0.000 1.083 163 V CA -0.059 62.318 62.300 0.129 0.000 0.993 163 V CB -0.898 30.971 31.823 0.075 0.000 1.111 163 V HN 0.300 nan 8.190 nan 0.000 0.490 164 L N 4.667 125.991 121.223 0.168 0.000 2.483 164 L HA 0.241 4.582 4.340 0.001 0.000 0.276 164 L C 0.795 177.749 176.870 0.139 0.000 1.213 164 L CA 0.537 55.488 54.840 0.185 0.000 0.843 164 L CB 0.170 42.400 42.059 0.286 0.000 1.107 164 L HN 0.745 nan 8.230 nan 0.000 0.487 165 N N 1.890 120.659 118.700 0.114 0.000 3.261 165 N HA 0.327 5.067 4.740 0.001 0.000 0.227 165 N C -1.652 173.860 175.510 0.004 0.000 1.338 165 N CA -0.224 52.856 53.050 0.049 0.000 0.833 165 N CB 1.294 39.797 38.487 0.026 0.000 1.606 165 N HN 0.398 nan 8.380 nan 0.000 0.649 166 V N -0.202 119.707 119.914 -0.008 0.000 3.130 166 V HA 0.789 4.910 4.120 0.001 0.000 0.310 166 V C -0.426 175.645 176.094 -0.039 0.000 1.158 166 V CA -0.347 61.914 62.300 -0.066 0.000 1.029 166 V CB 1.779 33.492 31.823 -0.184 0.000 1.057 166 V HN 0.353 nan 8.190 nan 0.000 0.436 167 T N 3.312 117.826 114.554 -0.067 0.000 2.893 167 T HA 0.761 5.111 4.350 0.001 0.000 0.291 167 T C -0.890 173.744 174.700 -0.110 0.000 1.028 167 T CA -0.205 61.854 62.100 -0.067 0.000 0.995 167 T CB 1.489 70.310 68.868 -0.078 0.000 1.051 167 T HN 0.931 nan 8.240 nan 0.000 0.470 168 M N 4.525 124.068 119.600 -0.095 0.000 2.098 168 M HA 0.389 4.869 4.480 0.001 0.000 0.265 168 M C -2.755 173.503 176.300 -0.070 0.000 0.940 168 M CA -2.210 53.007 55.300 -0.138 0.000 1.007 168 M CB 1.780 34.283 32.600 -0.162 0.000 1.823 168 M HN 0.172 nan 8.290 nan 0.000 0.453 169 P HA 0.231 nan 4.420 nan 0.000 0.284 169 P C -0.950 176.315 177.300 -0.057 0.000 1.253 169 P CA -0.265 62.800 63.100 -0.059 0.000 0.800 169 P CB 0.681 32.341 31.700 -0.067 0.000 0.961 170 N N 3.324 121.988 118.700 -0.059 0.000 2.402 170 N HA 0.045 4.786 4.740 0.001 0.000 0.252 170 N C 0.035 175.453 175.510 -0.154 0.000 1.118 170 N CA 0.119 53.096 53.050 -0.121 0.000 0.945 170 N CB -0.587 37.825 38.487 -0.123 0.000 1.147 170 N HN 0.164 nan 8.380 nan 0.000 0.495 171 N N 2.294 120.890 118.700 -0.173 0.000 2.238 171 N HA 0.126 4.866 4.740 0.001 0.000 0.222 171 N C -0.828 174.555 175.510 -0.211 0.000 1.133 171 N CA -0.084 52.874 53.050 -0.154 0.000 0.854 171 N CB 0.496 38.920 38.487 -0.106 0.000 1.041 171 N HN 0.596 nan 8.380 nan 0.000 0.510 172 D N 0.196 120.378 120.400 -0.363 0.000 2.487 172 D HA 0.165 4.805 4.640 0.001 0.000 0.262 172 D C 0.493 176.503 176.300 -0.482 0.000 1.130 172 D CA -0.312 53.367 54.000 -0.536 0.000 1.038 172 D CB 0.879 41.004 40.800 -1.124 0.000 1.142 172 D HN 0.132 nan 8.370 nan 0.000 0.575 173 N N -0.421 118.021 118.700 -0.431 0.000 2.453 173 N HA 0.168 4.909 4.740 0.001 0.000 0.270 173 N C -0.894 174.578 175.510 -0.063 0.000 1.195 173 N CA -0.469 52.471 53.050 -0.184 0.000 0.902 173 N CB -0.352 38.109 38.487 -0.044 0.000 1.186 173 N HN 0.219 nan 8.380 nan 0.000 0.510 174 F N -2.728 117.199 119.950 -0.038 0.000 2.692 174 F HA 0.648 5.176 4.527 0.001 0.000 0.320 174 F C -0.816 174.950 175.800 -0.055 0.000 1.123 174 F CA -1.578 56.401 58.000 -0.035 0.000 0.961 174 F CB 0.566 39.552 39.000 -0.024 0.000 1.383 174 F HN -0.321 nan 8.300 nan 0.000 0.483 175 D N 1.020 121.578 120.400 0.264 0.000 2.255 175 D HA 0.334 4.974 4.640 0.001 0.000 0.249 175 D C -0.850 175.558 176.300 0.181 0.000 1.078 175 D CA -0.222 53.867 54.000 0.148 0.000 0.896 175 D CB 1.555 42.432 40.800 0.128 0.000 1.194 175 D HN 0.460 nan 8.370 nan 0.000 0.429 176 K N 1.105 121.528 120.400 0.040 0.000 2.244 176 K HA 0.413 4.733 4.320 0.001 0.000 0.260 176 K C -0.720 175.921 176.600 0.068 0.000 0.951 176 K CA -0.983 55.245 56.287 -0.097 0.000 0.826 176 K CB 1.915 34.134 32.500 -0.469 0.000 1.108 176 K HN 0.163 nan 8.250 nan 0.000 0.433 177 L N 4.068 125.375 121.223 0.140 0.000 2.265 177 L HA 0.347 4.687 4.340 0.001 0.000 0.289 177 L C -1.603 175.455 176.870 0.312 0.000 1.033 177 L CA -0.197 54.803 54.840 0.268 0.000 0.814 177 L CB 0.170 42.374 42.059 0.241 0.000 1.203 177 L HN 0.436 nan 8.230 nan 0.000 0.423 178 Y N 5.826 126.430 120.300 0.507 0.000 2.328 178 Y HA 0.518 5.068 4.550 0.001 0.000 0.337 178 Y C 0.077 176.336 175.900 0.598 0.000 1.008 178 Y CA -0.675 57.769 58.100 0.574 0.000 1.129 178 Y CB 1.196 39.973 38.460 0.529 0.000 1.185 178 Y HN 0.364 nan 8.280 nan 0.000 0.476 179 I N 4.844 125.841 120.570 0.711 0.000 2.359 179 I HA 0.282 4.452 4.170 0.001 0.000 0.294 179 I C -0.338 176.075 176.117 0.493 0.000 0.987 179 I CA -0.970 60.608 61.300 0.463 0.000 1.225 179 I CB 0.515 38.718 38.000 0.338 0.000 1.366 179 I HN 0.779 nan 8.210 nan 0.000 0.466 180 W N 4.339 125.778 121.300 0.232 0.000 2.940 180 W HA 0.811 5.471 4.660 0.001 0.000 0.394 180 W C -0.828 175.776 176.519 0.143 0.000 1.155 180 W CA -1.108 56.328 57.345 0.153 0.000 1.165 180 W CB 1.179 30.714 29.460 0.125 0.000 1.492 180 W HN 0.674 nan 8.180 nan 0.000 0.593 181 G N 0.061 109.152 108.800 0.484 0.000 2.554 181 G HA2 0.619 4.580 3.960 0.001 0.000 0.306 181 G HA3 0.619 4.580 3.960 0.001 0.000 0.306 181 G C -2.488 172.603 174.900 0.319 0.000 1.320 181 G CA -0.934 44.340 45.100 0.288 0.000 0.800 181 G HN 0.746 nan 8.290 nan 0.000 0.481 182 I N -0.537 120.129 120.570 0.161 0.000 2.769 182 I HA 0.496 4.666 4.170 0.001 0.000 0.298 182 I C -1.121 174.886 176.117 -0.182 0.000 1.128 182 I CA -1.021 60.264 61.300 -0.025 0.000 1.031 182 I CB 2.506 40.460 38.000 -0.077 0.000 1.235 182 I HN 0.673 nan 8.210 nan 0.000 0.423 183 H N 6.003 124.870 119.070 -0.338 0.000 2.467 183 H HA 0.390 4.947 4.556 0.001 0.000 0.326 183 H C -1.267 173.897 175.328 -0.273 0.000 1.094 183 H CA -0.587 55.291 56.048 -0.283 0.000 1.253 183 H CB 0.908 30.557 29.762 -0.189 0.000 1.439 183 H HN 0.543 nan 8.280 nan 0.000 0.479 184 H N 6.445 125.292 119.070 -0.371 0.000 2.691 184 H HA 0.222 4.778 4.556 0.001 0.000 0.281 184 H C -2.394 172.720 175.328 -0.357 0.000 1.121 184 H CA -1.906 54.000 56.048 -0.236 0.000 1.254 184 H CB 1.205 30.918 29.762 -0.082 0.000 1.390 184 H HN 0.511 nan 8.280 nan 0.000 0.491 185 P HA 0.077 nan 4.420 nan 0.000 0.273 185 P C 0.669 178.008 177.300 0.066 0.000 1.250 185 P CA -0.249 62.849 63.100 -0.003 0.000 0.793 185 P CB 1.102 32.903 31.700 0.168 0.000 1.011 186 S N -1.655 114.105 115.700 0.100 0.000 2.478 186 S HA 0.063 4.534 4.470 0.001 0.000 0.222 186 S C 0.770 175.428 174.600 0.097 0.000 1.008 186 S CA 0.771 59.030 58.200 0.098 0.000 0.928 186 S CB -0.433 62.834 63.200 0.112 0.000 0.781 186 S HN 0.763 nan 8.310 nan 0.000 0.518 187 T N -1.026 113.588 114.554 0.101 0.000 2.868 187 T HA 0.393 4.743 4.350 0.001 0.000 0.306 187 T C 0.177 174.929 174.700 0.086 0.000 1.224 187 T CA -0.884 61.269 62.100 0.088 0.000 1.012 187 T CB 1.161 70.082 68.868 0.089 0.000 1.221 187 T HN -0.195 nan 8.240 nan 0.000 0.499 188 N N 0.389 119.132 118.700 0.072 0.000 2.149 188 N HA -0.155 4.586 4.740 0.001 0.000 0.188 188 N C 1.744 177.294 175.510 0.066 0.000 1.019 188 N CA 1.012 54.103 53.050 0.068 0.000 0.857 188 N CB -0.218 38.300 38.487 0.053 0.000 0.997 188 N HN 0.632 nan 8.380 nan 0.000 0.426 189 Q N 1.527 121.363 119.800 0.061 0.000 2.002 189 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 189 Q C 1.816 177.849 176.000 0.056 0.000 0.988 189 Q CA 1.486 57.321 55.803 0.053 0.000 0.843 189 Q CB -0.225 28.544 28.738 0.051 0.000 0.908 189 Q HN 0.460 nan 8.270 nan 0.000 0.420 190 E N -0.221 120.025 120.200 0.076 0.000 2.085 190 E HA -0.284 4.066 4.350 0.001 0.000 0.194 190 E C 2.007 178.660 176.600 0.088 0.000 0.994 190 E CA 1.594 58.047 56.400 0.088 0.000 0.801 190 E CB -0.026 29.757 29.700 0.139 0.000 0.743 190 E HN 0.261 nan 8.360 nan 0.000 0.453 191 Q N 0.436 120.313 119.800 0.129 0.000 2.045 191 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 191 Q C 2.149 178.215 176.000 0.111 0.000 0.991 191 Q CA 3.363 59.276 55.803 0.184 0.000 0.851 191 Q CB -0.842 27.993 28.738 0.161 0.000 0.911 191 Q HN 0.441 nan 8.270 nan 0.000 0.418 192 T N -2.737 111.855 114.554 0.064 0.000 2.904 192 T HA -0.013 4.338 4.350 0.001 0.000 0.267 192 T C 1.970 176.664 174.700 -0.011 0.000 1.059 192 T CA 1.143 63.266 62.100 0.037 0.000 1.137 192 T CB -0.521 68.370 68.868 0.037 0.000 0.879 192 T HN 0.250 nan 8.240 nan 0.000 0.467 193 S N 1.711 117.392 115.700 -0.033 0.000 2.419 193 S HA 0.130 4.601 4.470 0.001 0.000 0.233 193 S C 1.853 176.358 174.600 -0.159 0.000 1.016 193 S CA 0.873 59.032 58.200 -0.068 0.000 0.974 193 S CB -0.430 62.739 63.200 -0.051 0.000 0.786 193 S HN 0.434 nan 8.310 nan 0.000 0.492 194 L N -1.336 119.707 121.223 -0.300 0.000 2.286 194 L HA 0.165 4.505 4.340 0.001 0.000 0.203 194 L C 1.191 177.670 176.870 -0.652 0.000 1.068 194 L CA 0.871 55.314 54.840 -0.662 0.000 0.811 194 L CB -0.039 41.324 42.059 -1.160 0.000 0.989 194 L HN 0.307 nan 8.230 nan 0.000 0.467 195 Y N -2.882 117.438 120.300 0.034 0.000 2.563 195 Y HA 0.340 4.890 4.550 0.001 0.000 0.250 195 Y C 1.335 177.214 175.900 -0.036 0.000 1.126 195 Y CA -0.441 57.618 58.100 -0.069 0.000 1.231 195 Y CB 0.318 38.585 38.460 -0.321 0.000 1.288 195 Y HN -0.220 nan 8.280 nan 0.000 0.537 196 V N -1.766 118.202 119.914 0.090 0.000 0.550 196 V HA -0.468 3.652 4.120 0.001 0.000 0.092 196 V C 0.724 176.857 176.094 0.065 0.000 2.065 196 V CA 1.789 64.135 62.300 0.077 0.000 3.496 196 V CB -1.285 30.600 31.823 0.104 0.000 0.788 196 V HN 0.348 nan 8.190 nan 0.000 0.820 197 Q N 0.004 119.838 119.800 0.056 0.000 2.333 197 Q HA 0.494 4.835 4.340 0.001 0.000 0.299 197 Q C 1.119 177.142 176.000 0.038 0.000 1.067 197 Q CA 1.001 56.822 55.803 0.031 0.000 0.943 197 Q CB 0.577 29.311 28.738 -0.008 0.000 1.233 197 Q HN 0.735 nan 8.270 nan 0.000 0.401 198 A N 2.066 124.905 122.820 0.032 0.000 1.972 198 A HA -0.010 4.310 4.320 0.001 0.000 0.219 198 A C 0.318 177.922 177.584 0.034 0.000 1.169 198 A CA 1.399 53.459 52.037 0.037 0.000 0.635 198 A CB 0.039 19.057 19.000 0.029 0.000 0.810 198 A HN 0.676 nan 8.150 nan 0.000 0.446 199 S N -1.750 113.957 115.700 0.013 0.000 2.668 199 S HA 0.618 5.088 4.470 0.001 0.000 0.277 199 S C 0.001 174.575 174.600 -0.043 0.000 1.170 199 S CA -0.241 57.958 58.200 -0.002 0.000 0.994 199 S CB 1.153 64.356 63.200 0.005 0.000 1.051 199 S HN 0.755 nan 8.310 nan 0.000 0.484 200 G N 1.220 109.968 108.800 -0.086 0.000 2.525 200 G HA2 0.746 4.707 3.960 0.001 0.000 0.287 200 G HA3 0.746 4.707 3.960 0.001 0.000 0.287 200 G C -0.588 174.236 174.900 -0.127 0.000 1.350 200 G CA -1.041 43.959 45.100 -0.168 0.000 1.039 200 G HN 0.933 nan 8.290 nan 0.000 0.513 201 R N -1.921 118.490 120.500 -0.148 0.000 2.644 201 R HA 0.466 4.807 4.340 0.001 0.000 0.257 201 R C -2.211 174.018 176.300 -0.119 0.000 1.082 201 R CA -0.458 55.579 56.100 -0.105 0.000 0.927 201 R CB 1.959 32.215 30.300 -0.074 0.000 1.258 201 R HN 0.452 nan 8.270 nan 0.000 0.459 202 V N 2.297 122.143 119.914 -0.114 0.000 2.686 202 V HA 0.543 4.663 4.120 0.001 0.000 0.306 202 V C -0.851 175.139 176.094 -0.174 0.000 1.065 202 V CA -0.664 61.546 62.300 -0.151 0.000 0.894 202 V CB 2.301 34.047 31.823 -0.128 0.000 1.004 202 V HN 0.844 nan 8.190 nan 0.000 0.424 203 T N 3.661 118.084 114.554 -0.218 0.000 2.930 203 T HA 0.516 4.867 4.350 0.001 0.000 0.313 203 T C -0.563 173.958 174.700 -0.297 0.000 1.019 203 T CA -0.407 61.573 62.100 -0.201 0.000 1.004 203 T CB 1.419 70.216 68.868 -0.118 0.000 0.987 203 T HN 0.333 nan 8.240 nan 0.000 0.456 204 V N 3.739 123.417 119.914 -0.393 0.000 2.435 204 V HA 0.817 4.938 4.120 0.001 0.000 0.290 204 V C 0.106 176.093 176.094 -0.179 0.000 1.030 204 V CA -0.627 61.409 62.300 -0.440 0.000 0.881 204 V CB 1.551 32.812 31.823 -0.936 0.000 0.983 204 V HN 1.045 nan 8.190 nan 0.000 0.445 205 S N 2.273 117.892 115.700 -0.134 0.000 2.564 205 S HA 0.856 5.327 4.470 0.001 0.000 0.274 205 S C -0.423 174.152 174.600 -0.042 0.000 1.124 205 S CA -0.508 57.655 58.200 -0.062 0.000 0.869 205 S CB 2.239 65.403 63.200 -0.059 0.000 1.105 205 S HN 0.866 nan 8.310 nan 0.000 0.472 206 T N -0.972 113.576 114.554 -0.009 0.000 2.841 206 T HA 0.546 4.896 4.350 0.001 0.000 0.276 206 T C 0.965 175.662 174.700 -0.005 0.000 1.003 206 T CA -1.047 61.054 62.100 0.000 0.000 0.995 206 T CB 1.051 69.938 68.868 0.032 0.000 1.260 206 T HN 0.576 nan 8.240 nan 0.000 0.581 207 R N 0.122 120.621 120.500 -0.002 0.000 2.105 207 R HA -0.057 4.283 4.340 0.001 0.000 0.239 207 R C 2.571 178.870 176.300 -0.001 0.000 1.135 207 R CA 1.734 57.831 56.100 -0.005 0.000 0.967 207 R CB -0.112 30.185 30.300 -0.005 0.000 0.861 207 R HN 0.681 nan 8.270 nan 0.000 0.442 208 R N -1.085 119.419 120.500 0.007 0.000 2.250 208 R HA 0.153 4.493 4.340 0.001 0.000 0.194 208 R C 0.741 177.048 176.300 0.010 0.000 0.927 208 R CA 0.448 56.554 56.100 0.010 0.000 1.052 208 R CB 0.347 30.657 30.300 0.017 0.000 1.055 208 R HN -0.009 nan 8.270 nan 0.000 0.537 209 S N 0.660 116.368 115.700 0.013 0.000 2.634 209 S HA 0.462 4.932 4.470 0.001 0.000 0.296 209 S C -1.017 173.585 174.600 0.004 0.000 1.104 209 S CA -0.790 57.416 58.200 0.011 0.000 0.920 209 S CB 2.176 65.389 63.200 0.022 0.000 1.111 209 S HN 0.346 nan 8.310 nan 0.000 0.493 210 Q N 0.327 120.126 119.800 -0.001 0.000 2.426 210 Q HA 0.562 4.903 4.340 0.001 0.000 0.278 210 Q C -2.016 173.984 176.000 -0.001 0.000 1.007 210 Q CA -0.807 54.992 55.803 -0.007 0.000 0.850 210 Q CB 1.413 30.139 28.738 -0.019 0.000 1.427 210 Q HN 0.729 nan 8.270 nan 0.000 0.391 211 Q N 0.943 120.750 119.800 0.012 0.000 2.356 211 Q HA 0.641 4.982 4.340 0.001 0.000 0.270 211 Q C -1.560 174.433 176.000 -0.011 0.000 1.058 211 Q CA -0.702 55.117 55.803 0.028 0.000 0.802 211 Q CB 2.860 31.683 28.738 0.143 0.000 1.303 211 Q HN 0.677 nan 8.270 nan 0.000 0.444 212 T N 2.605 117.139 114.554 -0.033 0.000 2.949 212 T HA 0.628 4.979 4.350 0.001 0.000 0.300 212 T C -1.422 173.238 174.700 -0.067 0.000 0.988 212 T CA -0.405 61.662 62.100 -0.056 0.000 0.993 212 T CB 0.343 69.181 68.868 -0.049 0.000 0.984 212 T HN 0.335 nan 8.240 nan 0.000 0.442 213 I N 6.191 126.705 120.570 -0.094 0.000 2.493 213 I HA 0.600 4.771 4.170 0.001 0.000 0.298 213 I C 0.222 176.311 176.117 -0.047 0.000 0.998 213 I CA -1.166 60.078 61.300 -0.093 0.000 1.137 213 I CB 1.801 39.664 38.000 -0.227 0.000 1.310 213 I HN 0.681 nan 8.210 nan 0.000 0.445 214 I N 3.279 123.847 120.570 -0.002 0.000 2.648 214 I HA 0.803 4.974 4.170 0.001 0.000 0.304 214 I C -2.623 173.528 176.117 0.057 0.000 1.009 214 I CA -2.147 59.154 61.300 0.002 0.000 1.114 214 I CB 1.772 39.777 38.000 0.007 0.000 1.293 214 I HN 0.273 nan 8.210 nan 0.000 0.449 215 P HA 0.332 nan 4.420 nan 0.000 0.278 215 P C -1.531 175.905 177.300 0.226 0.000 1.258 215 P CA -0.564 62.601 63.100 0.109 0.000 0.811 215 P CB 0.547 32.218 31.700 -0.049 0.000 1.063 216 N N 1.018 119.989 118.700 0.451 0.000 2.443 216 N HA 0.369 5.110 4.740 0.001 0.000 0.269 216 N C -0.682 174.906 175.510 0.130 0.000 0.985 216 N CA -0.316 52.835 53.050 0.168 0.000 0.921 216 N CB 0.474 38.928 38.487 -0.055 0.000 1.195 216 N HN 0.249 nan 8.380 nan 0.000 0.492 217 I N 1.274 121.895 120.570 0.084 0.000 2.365 217 I HA 0.626 4.797 4.170 0.001 0.000 0.291 217 I C 1.029 177.177 176.117 0.052 0.000 1.004 217 I CA 0.159 61.503 61.300 0.074 0.000 1.311 217 I CB 1.268 39.311 38.000 0.072 0.000 1.401 217 I HN 0.565 nan 8.210 nan 0.000 0.491 218 G N 2.892 111.724 108.800 0.054 0.000 2.355 218 G HA2 0.297 4.257 3.960 0.001 0.000 0.296 218 G HA3 0.297 4.257 3.960 0.001 0.000 0.296 218 G C -1.419 173.517 174.900 0.061 0.000 1.507 218 G CA -0.816 44.314 45.100 0.049 0.000 0.823 218 G HN 0.411 nan 8.290 nan 0.000 0.569 219 S N 0.027 115.770 115.700 0.071 0.000 2.564 219 S HA 0.616 5.087 4.470 0.001 0.000 0.278 219 S C 0.479 175.132 174.600 0.089 0.000 1.333 219 S CA -0.125 58.135 58.200 0.100 0.000 1.048 219 S CB 0.721 63.987 63.200 0.109 0.000 0.900 219 S HN 0.595 nan 8.310 nan 0.000 0.505 220 R N 1.348 121.920 120.500 0.120 0.000 2.855 220 R HA 0.514 4.854 4.340 0.001 0.000 0.266 220 R C -3.034 173.368 176.300 0.171 0.000 1.034 220 R CA -2.239 53.922 56.100 0.102 0.000 0.944 220 R CB 0.299 30.636 30.300 0.062 0.000 1.219 220 R HN 0.324 nan 8.270 nan 0.000 0.474 221 P HA -0.033 nan 4.420 nan 0.000 0.271 221 P C -0.584 176.884 177.300 0.281 0.000 1.216 221 P CA -0.240 62.974 63.100 0.189 0.000 0.771 221 P CB 0.444 32.205 31.700 0.101 0.000 0.864 222 W N 2.749 124.044 121.300 -0.009 0.000 2.435 222 W HA 0.083 4.744 4.660 0.000 0.000 0.337 222 W C -0.686 175.821 176.519 -0.021 0.000 1.300 222 W CA 0.155 57.493 57.345 -0.012 0.000 1.298 222 W CB 0.415 29.870 29.460 -0.009 0.000 1.217 222 W HN 0.077 nan 8.180 nan 0.000 0.565 223 V N 6.290 126.201 119.914 -0.004 0.000 2.525 223 V HA 0.189 4.310 4.120 0.001 0.000 0.299 223 V C 0.211 176.227 176.094 -0.129 0.000 1.034 223 V CA -1.136 61.145 62.300 -0.031 0.000 0.863 223 V CB 1.626 33.425 31.823 -0.040 0.000 0.999 223 V HN 0.636 nan 8.190 nan 0.000 0.423 224 R N 3.379 123.840 120.500 -0.066 0.000 3.502 224 R HA -0.224 4.116 4.340 0.001 0.000 0.266 224 R C 1.285 177.475 176.300 -0.183 0.000 1.077 224 R CA 1.406 57.454 56.100 -0.086 0.000 0.718 224 R CB -1.439 28.809 30.300 -0.086 0.000 1.120 224 R HN 1.758 nan 8.270 nan 0.000 0.457 225 G N -2.035 106.594 108.800 -0.285 0.000 2.195 225 G HA2 -0.310 3.651 3.960 0.001 0.000 0.246 225 G HA3 -0.310 3.651 3.960 0.001 0.000 0.246 225 G C 0.096 174.280 174.900 -1.193 0.000 0.984 225 G CA 0.167 44.908 45.100 -0.598 0.000 0.633 225 G HN 0.280 nan 8.290 nan 0.000 0.525 226 L N 0.798 121.490 121.223 -0.885 0.000 2.317 226 L HA 0.677 5.018 4.340 0.001 0.000 0.281 226 L C 1.375 177.862 176.870 -0.638 0.000 1.024 226 L CA 0.012 54.407 54.840 -0.742 0.000 0.810 226 L CB 1.859 43.613 42.059 -0.508 0.000 1.240 226 L HN 0.109 nan 8.230 nan 0.000 0.427 227 S N 0.375 115.761 115.700 -0.523 0.000 2.556 227 S HA 0.158 4.628 4.470 0.001 0.000 0.216 227 S C 0.702 175.288 174.600 -0.023 0.000 0.970 227 S CA -0.160 57.964 58.200 -0.126 0.000 0.912 227 S CB 0.233 63.475 63.200 0.071 0.000 0.790 227 S HN 0.649 nan 8.310 nan 0.000 0.504 228 S N 1.371 117.053 115.700 -0.030 0.000 2.713 228 S HA 0.708 5.179 4.470 0.001 0.000 0.283 228 S C -0.385 174.321 174.600 0.176 0.000 1.161 228 S CA -0.765 57.495 58.200 0.100 0.000 0.999 228 S CB 0.847 64.197 63.200 0.249 0.000 1.039 228 S HN 0.338 nan 8.310 nan 0.000 0.548 229 R N 0.535 121.177 120.500 0.237 0.000 2.799 229 R HA 0.587 4.927 4.340 0.001 0.000 0.270 229 R C -1.307 175.208 176.300 0.358 0.000 1.010 229 R CA -0.577 55.723 56.100 0.334 0.000 0.916 229 R CB 1.140 31.568 30.300 0.213 0.000 1.228 229 R HN 0.549 nan 8.270 nan 0.000 0.469 230 I N 0.627 121.432 120.570 0.393 0.000 2.498 230 I HA 0.278 4.448 4.170 0.001 0.000 0.290 230 I C -0.305 175.970 176.117 0.263 0.000 1.032 230 I CA -0.601 60.847 61.300 0.246 0.000 1.073 230 I CB 2.501 40.594 38.000 0.156 0.000 1.251 230 I HN 0.344 nan 8.210 nan 0.000 0.426 231 S N 6.061 121.891 115.700 0.217 0.000 2.489 231 S HA 0.560 5.031 4.470 0.001 0.000 0.291 231 S C -0.280 174.312 174.600 -0.013 0.000 1.151 231 S CA -0.562 57.733 58.200 0.157 0.000 1.082 231 S CB 1.282 64.674 63.200 0.320 0.000 1.019 231 S HN 0.247 nan 8.310 nan 0.000 0.492 232 I N 3.440 123.884 120.570 -0.209 0.000 2.353 232 I HA 0.414 4.584 4.170 0.001 0.000 0.293 232 I C -0.632 175.092 176.117 -0.655 0.000 0.992 232 I CA -0.424 60.692 61.300 -0.307 0.000 1.268 232 I CB 0.430 38.289 38.000 -0.235 0.000 1.387 232 I HN 0.610 nan 8.210 nan 0.000 0.478 233 Y N 5.012 124.969 120.300 -0.571 0.000 2.602 233 Y HA 0.615 5.166 4.550 0.001 0.000 0.342 233 Y C -0.216 175.226 175.900 -0.763 0.000 1.029 233 Y CA -0.656 56.935 58.100 -0.849 0.000 1.080 233 Y CB 2.144 39.623 38.460 -1.634 0.000 1.284 233 Y HN 0.550 nan 8.280 nan 0.000 0.485 234 W N -0.287 120.781 121.300 -0.386 0.000 3.107 234 W HA 0.780 5.441 4.660 0.001 0.000 0.331 234 W C -2.101 174.539 176.519 0.201 0.000 1.204 234 W CA -1.064 56.222 57.345 -0.098 0.000 1.184 234 W CB 1.510 30.932 29.460 -0.063 0.000 1.421 234 W HN 0.451 nan 8.180 nan 0.000 0.544 235 T N 3.235 118.191 114.554 0.670 0.000 2.952 235 T HA 0.478 4.829 4.350 0.001 0.000 0.305 235 T C -0.627 174.422 174.700 0.581 0.000 1.064 235 T CA -0.562 61.869 62.100 0.552 0.000 1.008 235 T CB 1.950 71.156 68.868 0.563 0.000 1.078 235 T HN 0.321 nan 8.240 nan 0.000 0.459 236 I N 2.852 123.696 120.570 0.455 0.000 2.354 236 I HA 0.499 4.669 4.170 0.001 0.000 0.292 236 I C -0.529 175.759 176.117 0.285 0.000 0.989 236 I CA -1.030 60.496 61.300 0.377 0.000 1.188 236 I CB 1.728 39.931 38.000 0.338 0.000 1.342 236 I HN 0.264 nan 8.210 nan 0.000 0.457 237 V N 6.795 126.873 119.914 0.274 0.000 2.384 237 V HA 0.323 4.443 4.120 0.001 0.000 0.287 237 V C 0.166 176.319 176.094 0.098 0.000 1.020 237 V CA -0.878 61.536 62.300 0.190 0.000 0.850 237 V CB 1.515 33.488 31.823 0.250 0.000 0.987 237 V HN 0.662 nan 8.190 nan 0.000 0.436 238 K N 4.718 125.155 120.400 0.062 0.000 2.126 238 K HA 0.407 4.728 4.320 0.001 0.000 0.257 238 K C -2.530 174.051 176.600 -0.031 0.000 1.007 238 K CA -1.709 54.591 56.287 0.022 0.000 0.928 238 K CB 0.816 33.335 32.500 0.032 0.000 1.013 238 K HN 0.365 nan 8.250 nan 0.000 0.473 239 P HA -0.098 nan 4.420 nan 0.000 0.262 239 P C 0.388 177.643 177.300 -0.075 0.000 1.182 239 P CA 1.153 64.184 63.100 -0.115 0.000 0.761 239 P CB 0.448 32.081 31.700 -0.111 0.000 0.795 240 G N 1.697 110.447 108.800 -0.083 0.000 2.241 240 G HA2 -0.218 3.742 3.960 0.001 0.000 0.244 240 G HA3 -0.218 3.742 3.960 0.001 0.000 0.244 240 G C 0.390 175.265 174.900 -0.042 0.000 0.998 240 G CA 0.117 45.183 45.100 -0.057 0.000 0.621 240 G HN 0.570 nan 8.290 nan 0.000 0.519 241 D N 0.005 120.385 120.400 -0.034 0.000 2.478 241 D HA 0.629 5.270 4.640 0.001 0.000 0.269 241 D C 0.636 176.923 176.300 -0.021 0.000 1.232 241 D CA 0.641 54.630 54.000 -0.017 0.000 1.059 241 D CB 1.625 42.428 40.800 0.005 0.000 1.104 241 D HN 1.049 nan 8.370 nan 0.000 0.566 242 V N -0.801 119.104 119.914 -0.015 0.000 2.888 242 V HA 0.570 4.691 4.120 0.001 0.000 0.309 242 V C -1.081 174.994 176.094 -0.032 0.000 1.114 242 V CA -1.081 61.203 62.300 -0.026 0.000 0.940 242 V CB 1.589 33.389 31.823 -0.039 0.000 1.021 242 V HN 0.390 nan 8.190 nan 0.000 0.426 243 L N 4.231 125.418 121.223 -0.060 0.000 2.312 243 L HA 0.806 5.146 4.340 0.001 0.000 0.281 243 L C -0.436 176.377 176.870 -0.096 0.000 1.070 243 L CA 0.144 54.913 54.840 -0.118 0.000 0.805 243 L CB 1.542 43.419 42.059 -0.304 0.000 1.174 243 L HN 0.706 nan 8.230 nan 0.000 0.434 244 V N 6.706 126.558 119.914 -0.103 0.000 2.483 244 V HA 0.467 4.587 4.120 0.001 0.000 0.297 244 V C -0.193 175.824 176.094 -0.128 0.000 1.027 244 V CA -0.448 61.800 62.300 -0.087 0.000 0.855 244 V CB 1.633 33.416 31.823 -0.068 0.000 0.995 244 V HN 0.582 nan 8.190 nan 0.000 0.424 245 I N 4.356 124.869 120.570 -0.095 0.000 2.404 245 I HA 0.509 4.679 4.170 0.001 0.000 0.293 245 I C -0.364 175.728 176.117 -0.042 0.000 0.992 245 I CA -0.387 60.836 61.300 -0.129 0.000 1.149 245 I CB 1.853 39.808 38.000 -0.075 0.000 1.315 245 I HN 0.659 nan 8.210 nan 0.000 0.446 246 N N 3.752 122.403 118.700 -0.083 0.000 2.454 246 N HA 0.512 5.252 4.740 0.001 0.000 0.291 246 N C -1.512 173.974 175.510 -0.040 0.000 1.079 246 N CA -0.252 52.782 53.050 -0.028 0.000 0.893 246 N CB 1.601 40.062 38.487 -0.043 0.000 1.512 246 N HN 0.578 nan 8.380 nan 0.000 0.497 247 S N 2.087 117.802 115.700 0.024 0.000 2.537 247 S HA 0.370 4.841 4.470 0.001 0.000 0.270 247 S C -1.236 173.423 174.600 0.099 0.000 1.142 247 S CA -0.778 57.431 58.200 0.015 0.000 0.870 247 S CB 0.723 63.921 63.200 -0.004 0.000 1.112 247 S HN 0.712 nan 8.310 nan 0.000 0.466 248 N N 1.977 120.690 118.700 0.020 0.000 2.351 248 N HA 0.398 5.139 4.740 0.001 0.000 0.254 248 N C 0.003 175.337 175.510 -0.293 0.000 1.241 248 N CA 0.232 53.310 53.050 0.046 0.000 0.883 248 N CB 0.726 39.235 38.487 0.036 0.000 1.202 248 N HN 1.034 nan 8.380 nan 0.000 0.512 249 G N 0.335 108.812 108.800 -0.539 0.000 2.343 249 G HA2 0.232 4.192 3.960 0.001 0.000 0.298 249 G HA3 0.232 4.192 3.960 0.001 0.000 0.298 249 G C -0.674 173.751 174.900 -0.790 0.000 1.644 249 G CA -0.412 44.055 45.100 -1.055 0.000 0.958 249 G HN 0.101 nan 8.290 nan 0.000 0.702 250 N N -2.577 115.365 118.700 -1.264 0.000 2.965 250 N HA -0.180 4.560 4.740 0.001 0.000 0.232 250 N C 0.379 175.675 175.510 -0.357 0.000 0.913 250 N CA 1.079 53.564 53.050 -0.942 0.000 0.981 250 N CB -1.113 37.006 38.487 -0.613 0.000 1.077 250 N HN 1.267 nan 8.380 nan 0.000 0.589 251 L N 1.756 122.846 121.223 -0.221 0.000 2.462 251 L HA 0.228 4.568 4.340 0.001 0.000 0.272 251 L C -0.191 176.642 176.870 -0.062 0.000 1.166 251 L CA 0.056 54.831 54.840 -0.108 0.000 0.880 251 L CB 0.199 42.177 42.059 -0.136 0.000 1.142 251 L HN 0.066 nan 8.230 nan 0.000 0.473 252 I N 6.573 127.142 120.570 -0.001 0.000 2.282 252 I HA 0.321 4.491 4.170 0.001 0.000 0.290 252 I C 0.780 176.926 176.117 0.048 0.000 1.090 252 I CA -0.427 60.892 61.300 0.031 0.000 1.231 252 I CB -0.228 37.822 38.000 0.083 0.000 1.434 252 I HN 0.761 nan 8.210 nan 0.000 0.487 253 A N 10.126 132.869 122.820 -0.128 0.000 2.386 253 A HA 0.602 4.923 4.320 0.001 0.000 0.248 253 A C -2.170 175.437 177.584 0.038 0.000 1.082 253 A CA -0.804 51.104 52.037 -0.216 0.000 0.789 253 A CB -0.290 18.259 19.000 -0.752 0.000 1.025 253 A HN 0.462 nan 8.150 nan 0.000 0.490 254 P HA 0.302 nan 4.420 nan 0.000 0.276 254 P C -0.362 177.107 177.300 0.282 0.000 1.252 254 P CA -0.326 62.937 63.100 0.272 0.000 0.802 254 P CB 0.844 32.784 31.700 0.400 0.000 1.035 255 R N 0.264 121.061 120.500 0.495 0.000 2.397 255 R HA 0.456 4.796 4.340 0.001 0.000 0.241 255 R C 0.990 177.683 176.300 0.655 0.000 0.914 255 R CA 0.056 56.500 56.100 0.574 0.000 1.071 255 R CB 0.454 31.039 30.300 0.476 0.000 1.116 255 R HN 0.747 nan 8.270 nan 0.000 0.524 256 G N 0.584 109.772 108.800 0.647 0.000 2.368 256 G HA2 0.038 3.998 3.960 0.001 0.000 0.269 256 G HA3 0.038 3.998 3.960 0.001 0.000 0.269 256 G C -1.981 172.823 174.900 -0.161 0.000 1.291 256 G CA -0.770 44.411 45.100 0.136 0.000 0.903 256 G HN 0.146 nan 8.290 nan 0.000 0.483 257 Y N -1.235 118.543 120.300 -0.869 0.000 2.605 257 Y HA 0.862 5.412 4.550 0.001 0.000 0.343 257 Y C -1.143 174.319 175.900 -0.731 0.000 1.036 257 Y CA -2.379 55.278 58.100 -0.738 0.000 1.065 257 Y CB 1.186 39.110 38.460 -0.893 0.000 1.288 257 Y HN 0.471 nan 8.280 nan 0.000 0.481 258 F N 1.670 121.674 119.950 0.090 0.000 2.404 258 F HA 0.475 5.003 4.527 0.001 0.000 0.339 258 F C 0.474 176.394 175.800 0.200 0.000 1.105 258 F CA -0.776 57.304 58.000 0.133 0.000 1.087 258 F CB 1.627 40.727 39.000 0.167 0.000 1.143 258 F HN 0.469 nan 8.300 nan 0.000 0.491 259 K N 2.988 123.545 120.400 0.261 0.000 2.295 259 K HA 0.380 4.700 4.320 0.001 0.000 0.270 259 K C -0.767 175.866 176.600 0.056 0.000 1.011 259 K CA -0.197 56.145 56.287 0.092 0.000 0.953 259 K CB 0.535 32.945 32.500 -0.149 0.000 0.956 259 K HN 0.640 nan 8.250 nan 0.000 0.477 260 M N 4.959 124.574 119.600 0.025 0.000 2.125 260 M HA 0.323 4.803 4.480 0.001 0.000 0.321 260 M C -0.619 175.662 176.300 -0.031 0.000 0.983 260 M CA -0.517 54.790 55.300 0.012 0.000 0.934 260 M CB 1.733 34.370 32.600 0.061 0.000 1.542 260 M HN 0.486 nan 8.290 nan 0.000 0.424 261 R N 1.039 121.496 120.500 -0.072 0.000 2.720 261 R HA 0.713 5.054 4.340 0.001 0.000 0.272 261 R C -0.110 176.153 176.300 -0.062 0.000 0.991 261 R CA -0.817 55.236 56.100 -0.077 0.000 1.010 261 R CB 1.458 31.687 30.300 -0.118 0.000 1.141 261 R HN 0.612 nan 8.270 nan 0.000 0.494 262 T N -1.629 112.900 114.554 -0.041 0.000 2.888 262 T HA 0.822 5.172 4.350 0.001 0.000 0.284 262 T C 0.266 174.946 174.700 -0.033 0.000 1.017 262 T CA -0.488 61.594 62.100 -0.030 0.000 1.022 262 T CB 2.068 70.931 68.868 -0.008 0.000 1.013 262 T HN 0.824 nan 8.240 nan 0.000 0.465 263 G N 1.402 110.187 108.800 -0.024 0.000 2.335 263 G HA2 0.313 4.273 3.960 0.001 0.000 0.291 263 G HA3 0.313 4.273 3.960 0.001 0.000 0.291 263 G C -0.414 174.492 174.900 0.010 0.000 1.261 263 G CA -0.371 44.720 45.100 -0.014 0.000 0.871 263 G HN 0.850 nan 8.290 nan 0.000 0.491 264 K N 0.006 120.426 120.400 0.033 0.000 2.522 264 K HA 0.319 4.640 4.320 0.001 0.000 0.194 264 K C 0.412 177.118 176.600 0.176 0.000 1.026 264 K CA 0.228 56.559 56.287 0.075 0.000 1.119 264 K CB 0.097 32.639 32.500 0.069 0.000 0.856 264 K HN 0.166 nan 8.250 nan 0.000 0.513 265 S N 0.763 116.527 115.700 0.105 0.000 2.580 265 S HA 0.217 4.687 4.470 0.001 0.000 0.274 265 S C -0.320 174.414 174.600 0.224 0.000 1.329 265 S CA -0.540 57.743 58.200 0.139 0.000 1.036 265 S CB 1.371 64.529 63.200 -0.071 0.000 0.919 265 S HN 0.466 nan 8.310 nan 0.000 0.515 266 S N 0.918 116.775 115.700 0.263 0.000 2.800 266 S HA 0.765 5.235 4.470 0.001 0.000 0.293 266 S C -1.714 172.948 174.600 0.104 0.000 1.209 266 S CA -0.736 57.577 58.200 0.188 0.000 0.884 266 S CB 0.675 64.015 63.200 0.233 0.000 1.244 266 S HN 0.664 nan 8.310 nan 0.000 0.540 267 I N 1.445 122.018 120.570 0.005 0.000 2.894 267 I HA 0.735 4.906 4.170 0.001 0.000 0.302 267 I C -1.470 174.616 176.117 -0.052 0.000 1.188 267 I CA -0.831 60.432 61.300 -0.061 0.000 1.014 267 I CB 1.983 39.900 38.000 -0.138 0.000 1.242 267 I HN 0.873 nan 8.210 nan 0.000 0.430 268 M N 5.520 125.090 119.600 -0.051 0.000 2.413 268 M HA 0.516 4.996 4.480 0.001 0.000 0.287 268 M C -1.824 174.458 176.300 -0.030 0.000 1.186 268 M CA -0.612 54.664 55.300 -0.040 0.000 0.927 268 M CB 2.341 34.909 32.600 -0.053 0.000 1.715 268 M HN 0.542 nan 8.290 nan 0.000 0.478 269 R N 2.456 122.941 120.500 -0.023 0.000 2.207 269 R HA 0.624 4.964 4.340 0.001 0.000 0.334 269 R C -1.097 175.191 176.300 -0.020 0.000 1.013 269 R CA -0.299 55.789 56.100 -0.020 0.000 0.858 269 R CB 1.667 31.957 30.300 -0.017 0.000 1.094 269 R HN 0.652 nan 8.270 nan 0.000 0.457 270 S N 1.212 116.898 115.700 -0.023 0.000 2.542 270 S HA 0.179 4.649 4.470 0.001 0.000 0.276 270 S C -1.220 173.368 174.600 -0.018 0.000 1.148 270 S CA -0.833 57.355 58.200 -0.019 0.000 0.886 270 S CB 1.324 64.511 63.200 -0.022 0.000 1.109 270 S HN 0.558 nan 8.310 nan 0.000 0.458 271 D N 2.240 122.634 120.400 -0.010 0.000 2.525 271 D HA 0.350 4.991 4.640 0.001 0.000 0.229 271 D C 0.331 176.628 176.300 -0.005 0.000 1.202 271 D CA 0.041 54.037 54.000 -0.007 0.000 0.828 271 D CB 0.839 41.639 40.800 0.000 0.000 1.008 271 D HN 0.613 nan 8.370 nan 0.000 0.493 272 A N 1.684 124.500 122.820 -0.007 0.000 2.363 272 A HA 0.493 4.814 4.320 0.001 0.000 0.270 272 A C -2.249 175.331 177.584 -0.006 0.000 1.121 272 A CA -1.004 51.032 52.037 -0.002 0.000 0.800 272 A CB 0.286 19.287 19.000 0.002 0.000 1.052 272 A HN -0.085 nan 8.150 nan 0.000 0.493 273 P HA 0.256 nan 4.420 nan 0.000 0.269 273 P C -0.525 176.773 177.300 -0.003 0.000 1.209 273 P CA 0.064 63.162 63.100 -0.003 0.000 0.776 273 P CB 0.412 32.114 31.700 0.002 0.000 0.876 274 I N 1.708 122.274 120.570 -0.007 0.000 2.612 274 I HA 0.359 4.529 4.170 0.001 0.000 0.295 274 I C 0.631 176.750 176.117 0.003 0.000 1.011 274 I CA 0.215 61.513 61.300 -0.003 0.000 1.326 274 I CB 0.789 38.782 38.000 -0.012 0.000 1.427 274 I HN 0.314 nan 8.210 nan 0.000 0.537 275 D N 1.575 121.979 120.400 0.008 0.000 2.626 275 D HA 0.365 5.005 4.640 0.001 0.000 0.278 275 D C -1.304 175.003 176.300 0.011 0.000 1.211 275 D CA -0.380 53.625 54.000 0.009 0.000 0.903 275 D CB 2.201 43.008 40.800 0.011 0.000 1.408 275 D HN 0.365 nan 8.370 nan 0.000 0.454 276 T N 0.834 115.394 114.554 0.009 0.000 2.781 276 T HA 0.624 4.974 4.350 0.001 0.000 0.305 276 T C -0.184 174.521 174.700 0.009 0.000 1.001 276 T CA -0.378 61.727 62.100 0.009 0.000 0.950 276 T CB -0.655 68.217 68.868 0.006 0.000 0.955 276 T HN 0.562 nan 8.240 nan 0.000 0.471 277 c N 1.853 120.459 118.600 0.010 0.000 3.231 277 c HA 0.623 5.194 4.570 0.001 0.000 0.343 277 c C -1.475 172.619 174.090 0.007 0.000 1.349 277 c CA -1.392 54.942 56.329 0.009 0.000 1.209 277 c CB 0.432 42.949 42.510 0.013 0.000 1.475 277 c HN 0.616 nan 8.230 nan 0.000 0.460 278 I N 2.156 122.727 120.570 0.002 0.000 2.336 278 I HA 0.686 4.856 4.170 0.001 0.000 0.292 278 I C 0.245 176.364 176.117 0.004 0.000 0.991 278 I CA 0.201 61.496 61.300 -0.007 0.000 1.227 278 I CB 0.910 38.900 38.000 -0.017 0.000 1.366 278 I HN 0.887 nan 8.210 nan 0.000 0.466 279 S N 4.904 120.610 115.700 0.010 0.000 2.653 279 S HA 0.258 4.729 4.470 0.001 0.000 0.268 279 S C 0.791 175.427 174.600 0.060 0.000 1.153 279 S CA -0.483 57.738 58.200 0.035 0.000 1.036 279 S CB 0.988 64.221 63.200 0.055 0.000 1.103 279 S HN 0.545 nan 8.310 nan 0.000 0.466 280 E N 1.257 121.485 120.200 0.047 0.000 2.118 280 E HA -0.112 4.239 4.350 0.001 0.000 0.195 280 E C 0.908 177.657 176.600 0.249 0.000 0.992 280 E CA 0.893 57.358 56.400 0.108 0.000 0.804 280 E CB -0.052 29.686 29.700 0.064 0.000 0.741 280 E HN 0.540 nan 8.360 nan 0.000 0.458 281 c N 2.337 121.032 118.600 0.158 0.000 2.273 281 c HA 0.427 4.997 4.570 0.001 0.000 0.328 281 c C -0.028 174.155 174.090 0.155 0.000 1.275 281 c CA -0.994 55.421 56.329 0.143 0.000 1.704 281 c CB -0.865 41.697 42.510 0.087 0.000 2.326 281 c HN 0.078 nan 8.230 nan 0.000 0.517 282 I N 5.801 126.482 120.570 0.185 0.000 2.577 282 I HA 0.621 4.791 4.170 0.001 0.000 0.305 282 I C 0.632 176.818 176.117 0.116 0.000 0.986 282 I CA 0.167 61.559 61.300 0.153 0.000 1.189 282 I CB 1.717 39.816 38.000 0.166 0.000 1.355 282 I HN 0.847 nan 8.210 nan 0.000 0.476 283 T N 0.616 115.217 114.554 0.079 0.000 2.853 283 T HA 0.401 4.752 4.350 0.001 0.000 0.311 283 T C -2.525 172.196 174.700 0.034 0.000 1.307 283 T CA -1.480 60.655 62.100 0.058 0.000 1.019 283 T CB 2.023 70.926 68.868 0.060 0.000 1.264 283 T HN 0.197 nan 8.240 nan 0.000 0.497 284 P HA -0.053 nan 4.420 nan 0.000 0.218 284 P C 0.806 178.113 177.300 0.011 0.000 1.146 284 P CA 1.146 64.250 63.100 0.006 0.000 0.813 284 P CB -0.224 31.473 31.700 -0.004 0.000 0.778 285 N N -1.341 117.371 118.700 0.021 0.000 2.467 285 N HA 0.231 4.972 4.740 0.001 0.000 0.184 285 N C 0.759 176.285 175.510 0.027 0.000 1.106 285 N CA 0.757 53.821 53.050 0.025 0.000 0.892 285 N CB 0.131 38.638 38.487 0.033 0.000 0.969 285 N HN 0.143 nan 8.380 nan 0.000 0.454 286 G N -1.107 107.712 108.800 0.032 0.000 2.357 286 G HA2 -0.094 3.867 3.960 0.001 0.000 0.643 286 G HA3 -0.094 3.867 3.960 0.001 0.000 0.643 286 G C -0.915 174.014 174.900 0.049 0.000 1.358 286 G CA -1.002 44.119 45.100 0.035 0.000 0.986 286 G HN -0.000 nan 8.290 nan 0.000 0.620 287 S N -0.566 115.166 115.700 0.053 0.000 2.568 287 S HA 0.563 5.034 4.470 0.001 0.000 0.282 287 S C 0.716 175.351 174.600 0.058 0.000 1.338 287 S CA 0.683 58.923 58.200 0.066 0.000 1.045 287 S CB 0.205 63.446 63.200 0.068 0.000 0.873 287 S HN 1.370 nan 8.310 nan 0.000 0.516 288 I N -0.326 120.282 120.570 0.063 0.000 2.769 288 I HA 0.653 4.824 4.170 0.001 0.000 0.298 288 I C -2.883 173.263 176.117 0.049 0.000 1.128 288 I CA -3.004 58.328 61.300 0.054 0.000 1.031 288 I CB 2.407 40.444 38.000 0.061 0.000 1.235 288 I HN 0.342 nan 8.210 nan 0.000 0.423 289 P HA 0.166 nan 4.420 nan 0.000 0.272 289 P C -0.840 176.474 177.300 0.024 0.000 1.223 289 P CA -0.167 62.950 63.100 0.028 0.000 0.784 289 P CB 0.472 32.184 31.700 0.020 0.000 0.923 290 N N 0.079 118.787 118.700 0.014 0.000 2.480 290 N HA -0.015 4.725 4.740 0.001 0.000 0.281 290 N C 0.352 175.852 175.510 -0.017 0.000 1.381 290 N CA -0.341 52.710 53.050 0.002 0.000 0.903 290 N CB -0.527 37.964 38.487 0.006 0.000 1.274 290 N HN 0.277 nan 8.380 nan 0.000 0.505 291 D N 0.168 120.559 120.400 -0.015 0.000 2.194 291 D HA -0.102 4.538 4.640 0.001 0.000 0.204 291 D C -0.019 176.255 176.300 -0.045 0.000 0.964 291 D CA 0.703 54.688 54.000 -0.025 0.000 0.846 291 D CB 0.189 40.981 40.800 -0.014 0.000 0.962 291 D HN 0.232 nan 8.370 nan 0.000 0.490 292 K N 1.405 121.780 120.400 -0.043 0.000 2.185 292 K HA 0.174 4.495 4.320 0.001 0.000 0.271 292 K C -1.616 174.894 176.600 -0.151 0.000 1.013 292 K CA -1.563 54.682 56.287 -0.069 0.000 0.943 292 K CB 1.512 34.001 32.500 -0.020 0.000 0.998 292 K HN -0.066 nan 8.250 nan 0.000 0.468 293 P HA -0.075 nan 4.420 nan 0.000 0.225 293 P C -0.454 176.410 177.300 -0.728 0.000 1.156 293 P CA 1.107 63.834 63.100 -0.621 0.000 0.787 293 P CB 0.277 31.374 31.700 -1.005 0.000 0.802 294 F N -0.263 119.681 119.950 -0.010 0.000 2.603 294 F HA 0.512 5.040 4.527 0.001 0.000 0.317 294 F C 0.127 175.912 175.800 -0.025 0.000 1.066 294 F CA -1.121 56.865 58.000 -0.024 0.000 0.941 294 F CB 1.825 40.795 39.000 -0.049 0.000 1.291 294 F HN -0.290 nan 8.300 nan 0.000 0.472 295 Q N -0.011 119.891 119.800 0.170 0.000 2.418 295 Q HA 0.336 4.677 4.340 0.001 0.000 0.282 295 Q C -1.534 174.451 176.000 -0.024 0.000 1.044 295 Q CA -0.865 54.992 55.803 0.091 0.000 0.813 295 Q CB 1.963 30.777 28.738 0.128 0.000 1.428 295 Q HN 0.654 nan 8.270 nan 0.000 0.402 296 N N 0.968 119.669 118.700 0.001 0.000 2.197 296 N HA 0.106 4.847 4.740 0.001 0.000 0.228 296 N C -0.105 175.521 175.510 0.194 0.000 1.212 296 N CA 0.192 53.207 53.050 -0.057 0.000 0.883 296 N CB 0.741 39.187 38.487 -0.068 0.000 1.107 296 N HN 0.451 nan 8.380 nan 0.000 0.519 297 V N 0.596 120.649 119.914 0.233 0.000 2.302 297 V HA 0.084 4.205 4.120 0.001 0.000 0.243 297 V C 0.714 176.934 176.094 0.211 0.000 1.036 297 V CA 1.034 63.446 62.300 0.187 0.000 1.020 297 V CB -0.205 31.694 31.823 0.127 0.000 0.657 297 V HN 0.369 nan 8.190 nan 0.000 0.453 298 N N -0.630 118.205 118.700 0.225 0.000 2.431 298 N HA 0.126 4.866 4.740 0.001 0.000 0.275 298 N C 0.520 175.852 175.510 -0.297 0.000 1.091 298 N CA -0.295 52.741 53.050 -0.023 0.000 0.922 298 N CB 1.986 40.465 38.487 -0.012 0.000 1.666 298 N HN 0.264 nan 8.380 nan 0.000 0.484 299 K N 1.863 121.781 120.400 -0.802 0.000 2.211 299 K HA 0.077 4.398 4.320 0.001 0.000 0.203 299 K C 0.415 176.860 176.600 -0.258 0.000 1.050 299 K CA 0.719 56.536 56.287 -0.783 0.000 0.945 299 K CB 0.083 32.098 32.500 -0.808 0.000 0.732 299 K HN 0.460 nan 8.250 nan 0.000 0.451 300 I N 3.336 123.805 120.570 -0.169 0.000 2.396 300 I HA 0.021 4.191 4.170 0.001 0.000 0.289 300 I C 0.043 176.156 176.117 -0.007 0.000 1.056 300 I CA -0.086 61.177 61.300 -0.062 0.000 1.365 300 I CB 1.067 39.040 38.000 -0.046 0.000 1.407 300 I HN 0.278 nan 8.210 nan 0.000 0.509 301 T N 2.716 117.288 114.554 0.031 0.000 2.868 301 T HA 0.503 4.853 4.350 0.001 0.000 0.306 301 T C -1.235 173.534 174.700 0.115 0.000 1.224 301 T CA -0.856 61.286 62.100 0.070 0.000 1.012 301 T CB 1.823 70.729 68.868 0.062 0.000 1.221 301 T HN 0.374 nan 8.240 nan 0.000 0.499 302 Y N 0.510 120.799 120.300 -0.019 0.000 2.406 302 Y HA 0.625 5.175 4.550 0.001 0.000 0.340 302 Y C 0.385 176.239 175.900 -0.075 0.000 0.975 302 Y CA 0.931 58.994 58.100 -0.061 0.000 1.056 302 Y CB 1.356 39.763 38.460 -0.088 0.000 1.210 302 Y HN 1.556 nan 8.280 nan 0.000 0.448 303 G N 2.573 110.971 108.800 -0.670 0.000 2.472 303 G HA2 0.165 4.126 3.960 0.001 0.000 0.205 303 G HA3 0.165 4.126 3.960 0.001 0.000 0.205 303 G C -1.041 173.776 174.900 -0.138 0.000 1.270 303 G CA -0.506 44.359 45.100 -0.390 0.000 0.974 303 G HN 1.421 nan 8.290 nan 0.000 0.542 304 A N -0.502 122.310 122.820 -0.013 0.000 2.671 304 A HA 0.561 4.882 4.320 0.001 0.000 0.306 304 A C 0.516 178.106 177.584 0.011 0.000 1.473 304 A CA 0.790 52.824 52.037 -0.004 0.000 1.155 304 A CB -0.918 18.089 19.000 0.012 0.000 1.123 304 A HN 1.601 nan 8.150 nan 0.000 0.545 305 c N 3.139 121.741 118.600 0.003 0.000 2.529 305 c HA 0.671 5.242 4.570 0.001 0.000 0.329 305 c C -2.113 171.989 174.090 0.021 0.000 1.194 305 c CA -0.961 55.383 56.329 0.026 0.000 1.779 305 c CB 1.422 43.957 42.510 0.042 0.000 2.322 305 c HN 0.717 nan 8.230 nan 0.000 0.500 306 P HA 0.147 nan 4.420 nan 0.000 0.270 306 P C -0.793 176.558 177.300 0.084 0.000 1.223 306 P CA -0.157 62.950 63.100 0.012 0.000 0.785 306 P CB 0.397 32.109 31.700 0.019 0.000 0.923 307 K N 1.758 122.226 120.400 0.114 0.000 2.379 307 K HA 0.097 4.417 4.320 0.001 0.000 0.284 307 K C -0.114 176.648 176.600 0.271 0.000 1.044 307 K CA -0.151 56.266 56.287 0.217 0.000 0.974 307 K CB -0.132 32.542 32.500 0.290 0.000 0.962 307 K HN 0.502 nan 8.250 nan 0.000 0.474 308 Y N 2.367 122.739 120.300 0.119 0.000 2.610 308 Y HA 0.090 4.640 4.550 0.001 0.000 0.332 308 Y C -0.129 175.810 175.900 0.066 0.000 1.201 308 Y CA 0.356 58.509 58.100 0.088 0.000 1.465 308 Y CB 0.627 39.120 38.460 0.054 0.000 1.283 308 Y HN 0.266 nan 8.280 nan 0.000 0.563 309 V N 6.952 126.397 119.914 -0.782 0.000 3.114 309 V HA 0.196 4.316 4.120 0.001 0.000 0.308 309 V C 0.174 175.858 176.094 -0.685 0.000 1.168 309 V CA -1.039 60.942 62.300 -0.532 0.000 1.015 309 V CB 2.425 34.025 31.823 -0.371 0.000 1.050 309 V HN 0.856 nan 8.190 nan 0.000 0.433 310 K N 0.664 120.853 120.400 -0.352 0.000 2.167 310 K HA 0.061 4.381 4.320 0.001 0.000 0.203 310 K C 0.222 176.716 176.600 -0.177 0.000 1.052 310 K CA 0.453 56.610 56.287 -0.217 0.000 0.956 310 K CB 0.077 32.522 32.500 -0.092 0.000 0.735 310 K HN 0.603 nan 8.250 nan 0.000 0.451 311 Q N 1.213 120.905 119.800 -0.179 0.000 2.349 311 Q HA -0.066 4.275 4.340 0.001 0.000 0.287 311 Q C 0.547 176.482 176.000 -0.108 0.000 1.044 311 Q CA 0.349 56.076 55.803 -0.127 0.000 0.918 311 Q CB 0.403 29.062 28.738 -0.131 0.000 1.242 311 Q HN 0.303 nan 8.270 nan 0.000 0.405 312 N N -0.499 118.164 118.700 -0.063 0.000 2.392 312 N HA -0.001 4.740 4.740 0.001 0.000 0.177 312 N C -0.225 175.271 175.510 -0.023 0.000 1.066 312 N CA 0.182 53.210 53.050 -0.038 0.000 0.895 312 N CB 0.747 39.224 38.487 -0.017 0.000 0.988 312 N HN 0.411 nan 8.380 nan 0.000 0.457 313 T N -0.109 114.429 114.554 -0.027 0.000 2.952 313 T HA 0.587 4.938 4.350 0.001 0.000 0.305 313 T C -2.056 172.634 174.700 -0.017 0.000 1.064 313 T CA -0.810 61.283 62.100 -0.012 0.000 1.008 313 T CB 0.655 69.520 68.868 -0.005 0.000 1.078 313 T HN 0.082 nan 8.240 nan 0.000 0.459 314 L N 5.031 126.256 121.223 0.004 0.000 2.446 314 L HA 0.535 4.875 4.340 0.001 0.000 0.268 314 L C -0.392 176.495 176.870 0.029 0.000 0.975 314 L CA -1.055 53.789 54.840 0.008 0.000 0.848 314 L CB 1.784 43.848 42.059 0.008 0.000 1.225 314 L HN 0.362 nan 8.230 nan 0.000 0.410 315 K N 3.512 123.922 120.400 0.017 0.000 2.227 315 K HA 0.415 4.736 4.320 0.001 0.000 0.280 315 K C -0.635 175.979 176.600 0.023 0.000 1.041 315 K CA -0.665 55.634 56.287 0.019 0.000 0.905 315 K CB 2.250 34.755 32.500 0.010 0.000 1.068 315 K HN 0.317 nan 8.250 nan 0.000 0.470 316 L N 2.780 124.020 121.223 0.029 0.000 2.255 316 L HA 0.289 4.630 4.340 0.001 0.000 0.289 316 L C -0.145 176.736 176.870 0.018 0.000 1.046 316 L CA -0.171 54.686 54.840 0.028 0.000 0.816 316 L CB 0.799 42.879 42.059 0.035 0.000 1.197 316 L HN 0.739 nan 8.230 nan 0.000 0.427 317 A N 3.208 126.036 122.820 0.014 0.000 2.565 317 A HA 0.355 4.676 4.320 0.001 0.000 0.237 317 A C 0.912 178.504 177.584 0.013 0.000 1.053 317 A CA 0.677 52.720 52.037 0.010 0.000 0.755 317 A CB -0.229 18.774 19.000 0.005 0.000 0.980 317 A HN 0.898 nan 8.150 nan 0.000 0.506 318 T N -0.267 114.296 114.554 0.014 0.000 3.339 318 T HA 0.572 4.922 4.350 0.001 0.000 0.292 318 T C 0.354 175.071 174.700 0.029 0.000 1.012 318 T CA 0.299 62.410 62.100 0.019 0.000 0.937 318 T CB -0.179 68.701 68.868 0.019 0.000 1.164 318 T HN 1.703 nan 8.240 nan 0.000 0.509 319 G N 1.561 110.377 108.800 0.026 0.000 2.600 319 G HA2 0.570 4.531 3.960 0.001 0.000 0.293 319 G HA3 0.570 4.531 3.960 0.001 0.000 0.293 319 G C -0.625 174.288 174.900 0.023 0.000 1.408 319 G CA -1.072 44.055 45.100 0.045 0.000 0.782 319 G HN 0.535 nan 8.290 nan 0.000 0.482 320 M N -0.368 119.251 119.600 0.032 0.000 2.114 320 M HA 0.596 5.077 4.480 0.001 0.000 0.293 320 M C 0.630 176.908 176.300 -0.037 0.000 1.201 320 M CA -0.463 54.830 55.300 -0.012 0.000 1.107 320 M CB 0.705 33.290 32.600 -0.025 0.000 1.405 320 M HN 0.477 nan 8.290 nan 0.000 0.486 321 R N 1.674 122.140 120.500 -0.058 0.000 2.538 321 R HA -0.015 4.325 4.340 0.001 0.000 0.282 321 R C -0.876 175.402 176.300 -0.036 0.000 1.009 321 R CA 0.219 56.291 56.100 -0.046 0.000 1.063 321 R CB 0.115 30.385 30.300 -0.050 0.000 0.945 321 R HN 0.781 nan 8.270 nan 0.000 0.414 322 N N 3.142 121.830 118.700 -0.021 0.000 2.420 322 N HA 0.155 4.895 4.740 0.001 0.000 0.249 322 N C -1.592 173.931 175.510 0.023 0.000 1.033 322 N CA -0.346 52.698 53.050 -0.010 0.000 0.944 322 N CB 1.239 39.706 38.487 -0.033 0.000 1.113 322 N HN 0.256 nan 8.380 nan 0.000 0.502 323 V N 5.704 125.663 119.914 0.075 0.000 2.289 323 V HA 0.408 4.529 4.120 0.001 0.000 0.272 323 V C -2.023 174.099 176.094 0.046 0.000 1.026 323 V CA -1.303 61.040 62.300 0.073 0.000 0.807 323 V CB 0.647 32.545 31.823 0.126 0.000 1.044 323 V HN 0.659 nan 8.190 nan 0.000 0.443 324 P HA 0.407 nan 4.420 nan 0.000 0.281 324 P C 0.899 178.195 177.300 -0.008 0.000 1.249 324 P CA -0.502 62.596 63.100 -0.003 0.000 0.810 324 P CB 1.396 33.091 31.700 -0.008 0.000 1.008 325 E N 0.576 120.766 120.200 -0.017 0.000 2.085 325 E HA -0.153 4.198 4.350 0.001 0.000 0.194 325 E C 0.342 176.936 176.600 -0.011 0.000 0.994 325 E CA 1.375 57.764 56.400 -0.019 0.000 0.801 325 E CB -0.036 29.652 29.700 -0.021 0.000 0.743 325 E HN 0.506 nan 8.360 nan 0.000 0.453 326 K N 0.000 120.395 120.400 -0.009 0.000 2.780 326 K HA 0.000 4.320 4.320 0.001 0.000 0.191 326 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 326 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543