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 3lu0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQGSVTEFLK PRLVDIEQVS STHAKVTLEP LERGFGHTLG NALRRILLSS DATA SEQUENCE MPGCAVTEVE IDGVLHEYST KEGVQEDILE ILLNLKGLAV RVQGKDEVIL DATA SEQUENCE TLNKSGIGPV TAADITHDGD VEIVKPQHVI CHLTDENASI SMRIKVQRGR DATA SEQUENCE GYVPASTRIH SEEDERPIGR LLVDACYSPV ERIAYNVEAA RVEQRTDLDK DATA SEQUENCE LVIEMETNGT IDPEEAIRRA ATILAEQLEA FVDLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.199 176.300 -0.169 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.149 0.000 1.302 2 Q N 2.792 122.515 119.800 -0.129 0.000 2.079 2 Q HA 0.192 4.532 4.340 0.000 0.000 0.200 2 Q C 1.139 176.953 176.000 -0.310 0.000 0.974 2 Q CA 1.971 57.712 55.803 -0.103 0.000 0.840 2 Q CB -0.798 27.919 28.738 -0.035 0.000 0.898 2 Q HN 1.419 nan 8.270 nan 0.000 0.430 3 G N 1.512 110.112 108.800 -0.333 0.000 2.698 3 G HA2 -0.397 3.563 3.960 0.000 0.000 0.337 3 G HA3 -0.397 3.563 3.960 0.000 0.000 0.337 3 G C 0.122 174.902 174.900 -0.200 0.000 1.196 3 G CA 1.454 46.339 45.100 -0.358 0.000 0.965 3 G HN 0.766 nan 8.290 nan 0.000 0.550 4 S N -1.008 114.590 115.700 -0.170 0.000 2.549 4 S HA 0.560 5.030 4.470 0.000 0.000 0.297 4 S C 0.168 174.827 174.600 0.098 0.000 1.115 4 S CA -0.026 58.169 58.200 -0.008 0.000 1.059 4 S CB 1.674 64.888 63.200 0.024 0.000 1.046 4 S HN 1.158 nan 8.310 nan 0.000 0.506 5 V N 5.457 125.411 119.914 0.067 0.000 2.377 5 V HA 0.277 4.397 4.120 0.000 0.000 0.254 5 V C 0.672 176.811 176.094 0.074 0.000 1.060 5 V CA 0.555 62.899 62.300 0.074 0.000 1.068 5 V CB -0.440 31.405 31.823 0.036 0.000 1.113 5 V HN 1.116 nan 8.190 nan 0.000 0.484 6 T N 2.557 117.170 114.554 0.099 0.000 3.661 6 T HA 0.119 4.469 4.350 0.000 0.000 0.243 6 T C 1.088 175.753 174.700 -0.058 0.000 0.931 6 T CA -0.009 62.105 62.100 0.023 0.000 1.115 6 T CB 0.558 69.448 68.868 0.036 0.000 1.115 6 T HN 0.588 nan 8.240 nan 0.000 0.378 7 E N -0.337 119.785 120.200 -0.129 0.000 2.535 7 E HA 0.302 4.652 4.350 0.000 0.000 0.216 7 E C 1.077 177.526 176.600 -0.251 0.000 0.845 7 E CA 0.007 56.251 56.400 -0.259 0.000 1.306 7 E CB 0.387 29.834 29.700 -0.422 0.000 1.291 7 E HN 0.272 nan 8.360 nan 0.000 0.635 8 F N 0.860 120.783 119.950 -0.044 0.000 2.113 8 F HA -0.125 4.402 4.527 0.000 0.000 0.297 8 F C 1.792 177.577 175.800 -0.026 0.000 1.103 8 F CA 0.818 58.799 58.000 -0.032 0.000 1.248 8 F CB -0.083 38.901 39.000 -0.026 0.000 0.999 8 F HN -0.022 nan 8.300 nan 0.000 0.475 9 L N -0.314 121.011 121.223 0.170 0.000 2.599 9 L HA 0.048 4.388 4.340 0.000 0.000 0.230 9 L C 0.694 177.585 176.870 0.035 0.000 1.141 9 L CA 1.013 55.903 54.840 0.083 0.000 0.877 9 L CB -0.587 41.512 42.059 0.067 0.000 1.009 9 L HN -0.016 nan 8.230 nan 0.000 0.447 10 K N 0.500 120.905 120.400 0.008 0.000 2.954 10 K HA 0.314 4.634 4.320 0.000 0.000 0.171 10 K C -2.491 174.080 176.600 -0.049 0.000 1.079 10 K CA -1.629 54.645 56.287 -0.023 0.000 0.908 10 K CB 0.883 33.360 32.500 -0.037 0.000 1.142 10 K HN -0.090 nan 8.250 nan 0.000 0.613 11 P HA 0.096 nan 4.420 nan 0.000 0.272 11 P C -0.922 176.354 177.300 -0.039 0.000 1.254 11 P CA -0.411 62.666 63.100 -0.039 0.000 0.795 11 P CB 0.554 32.246 31.700 -0.013 0.000 1.022 12 R N 0.485 120.963 120.500 -0.036 0.000 2.204 12 R HA 0.336 4.676 4.340 0.000 0.000 0.341 12 R C -0.622 175.672 176.300 -0.010 0.000 1.035 12 R CA -0.185 55.901 56.100 -0.024 0.000 0.887 12 R CB -0.587 29.699 30.300 -0.024 0.000 1.114 12 R HN 0.384 nan 8.270 nan 0.000 0.473 13 L N 3.592 124.812 121.223 -0.005 0.000 2.485 13 L HA 0.181 4.521 4.340 0.000 0.000 0.279 13 L C -0.292 176.582 176.870 0.006 0.000 1.124 13 L CA -0.400 54.441 54.840 0.001 0.000 0.888 13 L CB 0.364 42.425 42.059 0.003 0.000 1.217 13 L HN 0.259 nan 8.230 nan 0.000 0.464 14 V N 2.893 122.811 119.914 0.007 0.000 2.318 14 V HA 0.175 4.295 4.120 0.000 0.000 0.271 14 V C -0.342 175.759 176.094 0.012 0.000 1.030 14 V CA -0.557 61.749 62.300 0.011 0.000 0.844 14 V CB 1.264 33.093 31.823 0.010 0.000 1.015 14 V HN 0.548 nan 8.190 nan 0.000 0.460 15 D N 4.795 125.203 120.400 0.014 0.000 2.443 15 D HA 0.369 5.009 4.640 0.000 0.000 0.221 15 D C -0.063 176.247 176.300 0.017 0.000 1.097 15 D CA -0.054 53.955 54.000 0.015 0.000 0.865 15 D CB 1.842 42.651 40.800 0.015 0.000 1.034 15 D HN 0.471 nan 8.370 nan 0.000 0.511 16 I N 0.987 121.567 120.570 0.015 0.000 2.428 16 I HA 0.153 4.323 4.170 0.000 0.000 0.289 16 I C -0.027 176.100 176.117 0.017 0.000 1.019 16 I CA -0.236 61.074 61.300 0.017 0.000 1.351 16 I CB 0.863 38.871 38.000 0.013 0.000 1.412 16 I HN 0.219 nan 8.210 nan 0.000 0.513 17 E N 7.629 127.842 120.200 0.021 0.000 3.132 17 E HA 0.144 4.494 4.350 0.000 0.000 0.241 17 E C -0.967 175.647 176.600 0.023 0.000 1.196 17 E CA -0.490 55.924 56.400 0.023 0.000 0.869 17 E CB 0.774 30.492 29.700 0.029 0.000 1.387 17 E HN 0.688 nan 8.360 nan 0.000 0.393 18 Q N 1.970 121.775 119.800 0.009 0.000 2.293 18 Q HA 0.366 4.706 4.340 0.000 0.000 0.251 18 Q C -1.133 174.854 176.000 -0.022 0.000 0.930 18 Q CA -0.391 55.407 55.803 -0.008 0.000 0.893 18 Q CB 1.353 30.082 28.738 -0.015 0.000 1.215 18 Q HN 0.258 nan 8.270 nan 0.000 0.425 19 V N 3.918 123.792 119.914 -0.066 0.000 2.482 19 V HA 0.315 4.435 4.120 0.000 0.000 0.295 19 V C 0.236 176.220 176.094 -0.182 0.000 1.026 19 V CA 0.087 62.332 62.300 -0.093 0.000 0.856 19 V CB 0.831 32.627 31.823 -0.046 0.000 1.001 19 V HN 1.134 nan 8.190 nan 0.000 0.424 20 S N 4.801 120.437 115.700 -0.106 0.000 4.064 20 S HA -0.228 4.242 4.470 0.000 0.000 0.625 20 S C 0.771 175.312 174.600 -0.097 0.000 2.010 20 S CA 1.565 59.706 58.200 -0.098 0.000 4.186 20 S CB -1.094 62.033 63.200 -0.122 0.000 0.211 20 S HN 1.207 nan 8.310 nan 0.000 0.605 21 S N 0.817 116.453 115.700 -0.107 0.000 2.901 21 S HA 0.464 4.934 4.470 0.000 0.000 0.248 21 S C 0.232 174.784 174.600 -0.081 0.000 1.021 21 S CA 0.398 58.554 58.200 -0.074 0.000 1.090 21 S CB 0.947 64.124 63.200 -0.039 0.000 1.039 21 S HN 1.020 nan 8.310 nan 0.000 0.514 22 T N -1.608 112.855 114.554 -0.151 0.000 2.709 22 T HA 0.227 4.577 4.350 0.000 0.000 0.147 22 T C 0.093 174.739 174.700 -0.090 0.000 0.821 22 T CA -0.400 61.639 62.100 -0.101 0.000 0.830 22 T CB -0.292 68.545 68.868 -0.052 0.000 2.347 22 T HN 0.439 nan 8.240 nan 0.000 0.351 23 H N 1.962 121.041 119.070 0.016 0.000 2.899 23 H HA 0.674 5.230 4.556 0.000 0.000 0.303 23 H C -0.741 174.597 175.328 0.017 0.000 1.042 23 H CA -0.319 55.740 56.048 0.017 0.000 1.479 23 H CB 0.078 29.850 29.762 0.016 0.000 1.493 23 H HN 0.826 nan 8.280 nan 0.000 0.534 24 A N 5.019 127.887 122.820 0.080 0.000 2.569 24 A HA 0.287 4.607 4.320 0.000 0.000 0.282 24 A C -0.264 177.357 177.584 0.061 0.000 1.165 24 A CA -1.004 51.061 52.037 0.047 0.000 0.747 24 A CB 0.715 19.717 19.000 0.002 0.000 1.215 24 A HN 0.712 nan 8.150 nan 0.000 0.431 25 K N 0.737 121.180 120.400 0.072 0.000 2.326 25 K HA 0.446 4.766 4.320 0.000 0.000 0.275 25 K C -0.063 176.565 176.600 0.045 0.000 1.018 25 K CA -0.124 56.199 56.287 0.060 0.000 0.962 25 K CB 1.205 33.740 32.500 0.058 0.000 0.953 25 K HN 0.709 nan 8.250 nan 0.000 0.475 26 V N -1.119 118.821 119.914 0.044 0.000 2.577 26 V HA 0.412 4.532 4.120 0.000 0.000 0.303 26 V C -0.168 175.949 176.094 0.038 0.000 1.042 26 V CA -1.008 61.314 62.300 0.036 0.000 0.872 26 V CB 1.389 33.230 31.823 0.031 0.000 0.998 26 V HN 0.884 nan 8.190 nan 0.000 0.423 27 T N 2.505 117.077 114.554 0.031 0.000 2.909 27 T HA 0.803 5.153 4.350 0.000 0.000 0.286 27 T C -0.730 173.986 174.700 0.028 0.000 1.002 27 T CA -0.572 61.547 62.100 0.031 0.000 1.074 27 T CB 1.681 70.564 68.868 0.026 0.000 0.984 27 T HN 1.187 nan 8.240 nan 0.000 0.495 28 L N 2.262 123.504 121.223 0.031 0.000 2.541 28 L HA 0.582 4.922 4.340 0.000 0.000 0.266 28 L C -1.069 175.817 176.870 0.026 0.000 0.966 28 L CA -0.245 54.611 54.840 0.027 0.000 0.871 28 L CB 1.191 43.269 42.059 0.032 0.000 1.232 28 L HN 1.095 nan 8.230 nan 0.000 0.408 29 E N 4.207 124.416 120.200 0.015 0.000 2.388 29 E HA 0.648 4.998 4.350 0.000 0.000 0.281 29 E C -3.154 173.443 176.600 -0.005 0.000 1.046 29 E CA -1.889 54.516 56.400 0.009 0.000 0.825 29 E CB 1.747 31.456 29.700 0.015 0.000 1.243 29 E HN 0.227 nan 8.360 nan 0.000 0.438 30 P HA 0.399 nan 4.420 nan 0.000 0.282 30 P C -0.981 176.302 177.300 -0.029 0.000 1.259 30 P CA -0.698 62.394 63.100 -0.013 0.000 0.826 30 P CB 0.674 32.364 31.700 -0.018 0.000 1.064 31 L N 0.771 121.985 121.223 -0.015 0.000 2.354 31 L HA 0.413 4.753 4.340 0.000 0.000 0.264 31 L C 1.003 177.851 176.870 -0.037 0.000 1.008 31 L CA -0.900 53.922 54.840 -0.030 0.000 0.819 31 L CB 1.445 43.535 42.059 0.051 0.000 1.339 31 L HN 0.581 nan 8.230 nan 0.000 0.420 32 E N 1.773 121.913 120.200 -0.101 0.000 2.620 32 E HA 0.300 4.650 4.350 0.000 0.000 0.255 32 E C -0.501 176.112 176.600 0.022 0.000 1.346 32 E CA -0.774 55.582 56.400 -0.073 0.000 1.013 32 E CB 0.520 30.122 29.700 -0.164 0.000 1.131 32 E HN 0.354 nan 8.360 nan 0.000 0.608 33 R N -0.302 120.216 120.500 0.030 0.000 2.522 33 R HA 0.192 4.532 4.340 0.000 0.000 0.284 33 R C 0.497 176.862 176.300 0.107 0.000 1.032 33 R CA 0.712 56.852 56.100 0.067 0.000 1.049 33 R CB 0.015 30.346 30.300 0.051 0.000 0.956 33 R HN 0.850 nan 8.270 nan 0.000 0.422 34 G N 2.555 111.420 108.800 0.109 0.000 2.370 34 G HA2 -0.287 3.673 3.960 0.000 0.000 0.293 34 G HA3 -0.287 3.673 3.960 0.000 0.000 0.293 34 G C -0.122 174.760 174.900 -0.030 0.000 0.992 34 G CA 0.222 45.353 45.100 0.052 0.000 1.247 34 G HN 0.724 nan 8.290 nan 0.000 0.505 35 F N -1.049 118.762 119.950 -0.231 0.000 3.031 35 F HA 0.341 4.868 4.527 0.000 0.000 0.365 35 F C 1.932 177.605 175.800 -0.212 0.000 1.128 35 F CA 0.756 58.627 58.000 -0.214 0.000 1.068 35 F CB 0.205 39.131 39.000 -0.124 0.000 1.280 35 F HN 0.305 nan 8.300 nan 0.000 0.529 36 G N 0.198 108.952 108.800 -0.077 0.000 2.439 36 G HA2 -0.135 3.825 3.960 0.000 0.000 0.212 36 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 36 G C 1.472 176.324 174.900 -0.080 0.000 1.199 36 G CA 0.917 46.011 45.100 -0.010 0.000 0.807 36 G HN 0.526 nan 8.290 nan 0.000 0.537 37 H N 0.037 119.125 119.070 0.031 0.000 2.559 37 H HA 0.072 4.628 4.556 0.000 0.000 0.273 37 H C 1.863 177.084 175.328 -0.179 0.000 1.000 37 H CA 1.364 57.424 56.048 0.020 0.000 1.195 37 H CB -0.633 29.253 29.762 0.206 0.000 1.368 37 H HN 0.213 nan 8.280 nan 0.000 0.592 38 T N 1.754 116.015 114.554 -0.488 0.000 2.812 38 T HA 0.032 4.382 4.350 0.000 0.000 0.264 38 T C 2.350 176.824 174.700 -0.375 0.000 1.042 38 T CA 0.758 62.596 62.100 -0.437 0.000 1.140 38 T CB -0.048 68.440 68.868 -0.635 0.000 0.870 38 T HN 0.254 nan 8.240 nan 0.000 0.445 39 L N 0.657 121.666 121.223 -0.357 0.000 2.240 39 L HA 0.139 4.479 4.340 0.000 0.000 0.211 39 L C 2.950 179.647 176.870 -0.289 0.000 1.106 39 L CA 0.893 55.576 54.840 -0.262 0.000 0.793 39 L CB -0.816 41.149 42.059 -0.157 0.000 0.927 39 L HN 0.325 nan 8.230 nan 0.000 0.446 40 G N 0.213 108.743 108.800 -0.449 0.000 2.408 40 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 40 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 40 G C 1.408 175.858 174.900 -0.751 0.000 1.150 40 G CA 0.908 45.538 45.100 -0.782 0.000 0.776 40 G HN 0.338 nan 8.290 nan 0.000 0.542 41 N N 1.000 119.357 118.700 -0.572 0.000 2.207 41 N HA 0.086 4.826 4.740 0.000 0.000 0.182 41 N C 2.403 177.817 175.510 -0.159 0.000 1.020 41 N CA 1.422 54.309 53.050 -0.272 0.000 0.858 41 N CB -0.416 37.987 38.487 -0.140 0.000 0.991 41 N HN 0.186 nan 8.380 nan 0.000 0.427 42 A N 0.902 123.621 122.820 -0.170 0.000 1.883 42 A HA -0.062 4.258 4.320 0.000 0.000 0.217 42 A C 2.323 179.857 177.584 -0.084 0.000 1.186 42 A CA 1.206 53.175 52.037 -0.113 0.000 0.624 42 A CB -0.922 18.002 19.000 -0.127 0.000 0.822 42 A HN 0.364 nan 8.150 nan 0.000 0.444 43 L N -1.324 119.838 121.223 -0.101 0.000 2.093 43 L HA -0.144 4.196 4.340 0.000 0.000 0.208 43 L C 2.728 179.574 176.870 -0.039 0.000 1.085 43 L CA 1.525 56.328 54.840 -0.062 0.000 0.755 43 L CB -0.427 41.594 42.059 -0.063 0.000 0.904 43 L HN 0.368 nan 8.230 nan 0.000 0.435 44 R N 0.796 121.266 120.500 -0.051 0.000 2.092 44 R HA -0.183 4.157 4.340 0.000 0.000 0.231 44 R C 2.300 178.603 176.300 0.004 0.000 1.119 44 R CA 1.349 57.446 56.100 -0.004 0.000 0.970 44 R CB -0.351 29.961 30.300 0.020 0.000 0.864 44 R HN 0.040 nan 8.270 nan 0.000 0.440 45 R N 0.371 120.865 120.500 -0.010 0.000 2.096 45 R HA -0.005 4.335 4.340 0.000 0.000 0.235 45 R C 1.748 178.051 176.300 0.004 0.000 1.127 45 R CA 1.635 57.734 56.100 -0.000 0.000 0.968 45 R CB -0.431 29.864 30.300 -0.009 0.000 0.861 45 R HN 0.312 nan 8.270 nan 0.000 0.440 46 I N 0.125 120.694 120.570 -0.001 0.000 2.584 46 I HA -0.073 4.097 4.170 0.000 0.000 0.255 46 I C 1.056 177.179 176.117 0.011 0.000 1.145 46 I CA 0.652 61.954 61.300 0.004 0.000 1.462 46 I CB -0.633 37.366 38.000 -0.002 0.000 1.102 46 I HN 0.113 nan 8.210 nan 0.000 0.433 47 L N 1.232 122.462 121.223 0.012 0.000 2.955 47 L HA 0.129 4.469 4.340 0.000 0.000 0.238 47 L C 1.002 177.889 176.870 0.028 0.000 1.359 47 L CA 0.209 55.061 54.840 0.020 0.000 1.214 47 L CB -0.222 41.849 42.059 0.020 0.000 1.600 47 L HN 0.199 nan 8.230 nan 0.000 0.442 48 L N -2.086 119.154 121.223 0.029 0.000 3.699 48 L HA 0.086 4.426 4.340 0.000 0.000 0.344 48 L C 1.202 178.096 176.870 0.041 0.000 1.196 48 L CA 0.405 55.266 54.840 0.036 0.000 1.202 48 L CB 0.643 42.721 42.059 0.032 0.000 1.592 48 L HN 0.424 nan 8.230 nan 0.000 0.631 49 S N -3.678 112.044 115.700 0.036 0.000 3.352 49 S HA 0.010 4.480 4.470 0.000 0.000 0.242 49 S C 1.266 175.882 174.600 0.026 0.000 1.075 49 S CA 0.384 58.607 58.200 0.039 0.000 1.026 49 S CB -0.011 63.210 63.200 0.034 0.000 1.009 49 S HN -0.040 nan 8.310 nan 0.000 0.429 50 S N 2.516 118.227 115.700 0.017 0.000 2.595 50 S HA 0.319 4.789 4.470 0.000 0.000 0.235 50 S C 0.250 174.855 174.600 0.008 0.000 0.974 50 S CA 0.602 58.807 58.200 0.008 0.000 0.942 50 S CB -0.444 62.759 63.200 0.006 0.000 0.766 50 S HN 0.457 nan 8.310 nan 0.000 0.536 51 M N 2.364 121.974 119.600 0.017 0.000 2.055 51 M HA 0.404 4.884 4.480 0.000 0.000 0.347 51 M C -2.700 173.617 176.300 0.027 0.000 1.123 51 M CA -3.133 52.179 55.300 0.020 0.000 1.035 51 M CB 0.294 32.909 32.600 0.025 0.000 1.484 51 M HN -0.191 nan 8.290 nan 0.000 0.428 52 P HA 0.498 nan 4.420 nan 0.000 0.272 52 P C 0.157 177.492 177.300 0.058 0.000 1.254 52 P CA -0.118 62.988 63.100 0.009 0.000 0.795 52 P CB 0.730 32.420 31.700 -0.017 0.000 1.022 53 G N -1.934 106.931 108.800 0.108 0.000 2.550 53 G HA2 0.497 4.457 3.960 0.000 0.000 0.293 53 G HA3 0.497 4.457 3.960 0.000 0.000 0.293 53 G C -2.071 172.978 174.900 0.248 0.000 1.402 53 G CA -0.400 44.792 45.100 0.153 0.000 0.784 53 G HN 0.535 nan 8.290 nan 0.000 0.482 54 C N 0.589 119.976 119.300 0.145 0.000 2.442 54 C HA 0.894 5.354 4.460 0.000 0.000 0.335 54 C C 0.680 175.654 174.990 -0.026 0.000 1.134 54 C CA 0.092 59.174 59.018 0.107 0.000 1.344 54 C CB 0.024 27.798 27.740 0.057 0.000 1.956 54 C HN 1.179 nan 8.230 nan 0.000 0.438 55 A N 2.059 124.785 122.820 -0.157 0.000 2.464 55 A HA 0.887 5.207 4.320 0.000 0.000 0.268 55 A C -0.354 177.111 177.584 -0.198 0.000 1.244 55 A CA -0.465 51.444 52.037 -0.213 0.000 0.871 55 A CB 0.439 19.249 19.000 -0.317 0.000 1.400 55 A HN 1.040 nan 8.150 nan 0.000 0.455 56 V N 0.482 120.291 119.914 -0.175 0.000 2.655 56 V HA 0.320 4.440 4.120 0.000 0.000 0.300 56 V C 0.844 176.842 176.094 -0.159 0.000 1.044 56 V CA 1.553 63.770 62.300 -0.138 0.000 1.095 56 V CB 0.716 32.474 31.823 -0.108 0.000 0.952 56 V HN 0.988 nan 8.190 nan 0.000 0.485 57 T N 4.947 119.427 114.554 -0.124 0.000 3.234 57 T HA 0.221 4.571 4.350 0.000 0.000 0.235 57 T C 0.236 174.885 174.700 -0.085 0.000 0.971 57 T CA 0.310 62.339 62.100 -0.118 0.000 1.292 57 T CB 0.126 68.916 68.868 -0.131 0.000 0.994 57 T HN 0.776 nan 8.240 nan 0.000 0.412 58 E N 1.070 121.226 120.200 -0.073 0.000 2.234 58 E HA 0.554 4.904 4.350 0.000 0.000 0.266 58 E C -1.778 174.805 176.600 -0.029 0.000 0.877 58 E CA -0.468 55.912 56.400 -0.033 0.000 0.758 58 E CB 1.926 31.629 29.700 0.006 0.000 1.170 58 E HN -0.004 nan 8.360 nan 0.000 0.415 59 V N 3.598 123.499 119.914 -0.021 0.000 2.513 59 V HA 0.384 4.504 4.120 0.000 0.000 0.299 59 V C -0.216 175.871 176.094 -0.012 0.000 1.035 59 V CA -0.641 61.646 62.300 -0.022 0.000 0.889 59 V CB 1.621 33.426 31.823 -0.029 0.000 0.988 59 V HN 0.725 nan 8.190 nan 0.000 0.440 60 E N 3.109 123.303 120.200 -0.011 0.000 2.212 60 E HA 0.732 5.082 4.350 0.000 0.000 0.268 60 E C -1.778 174.814 176.600 -0.014 0.000 0.902 60 E CA -0.667 55.728 56.400 -0.007 0.000 0.779 60 E CB 1.960 31.660 29.700 -0.000 0.000 1.172 60 E HN 0.553 nan 8.360 nan 0.000 0.409 61 I N 2.703 123.263 120.570 -0.017 0.000 2.785 61 I HA 0.179 4.349 4.170 0.000 0.000 0.302 61 I C 0.732 176.837 176.117 -0.019 0.000 1.069 61 I CA -0.598 60.688 61.300 -0.022 0.000 1.045 61 I CB 1.589 39.568 38.000 -0.035 0.000 1.236 61 I HN 0.613 nan 8.210 nan 0.000 0.429 62 D N 3.337 123.726 120.400 -0.018 0.000 2.119 62 D HA -0.127 4.513 4.640 0.000 0.000 0.199 62 D C 1.784 178.075 176.300 -0.016 0.000 0.987 62 D CA 2.178 56.169 54.000 -0.014 0.000 0.858 62 D CB -0.172 40.620 40.800 -0.014 0.000 1.008 62 D HN 0.706 nan 8.370 nan 0.000 0.450 63 G N -0.593 108.194 108.800 -0.022 0.000 3.233 63 G HA2 0.269 4.229 3.960 0.000 0.000 0.227 63 G HA3 0.269 4.229 3.960 0.000 0.000 0.227 63 G C -0.078 174.798 174.900 -0.040 0.000 1.175 63 G CA -0.138 44.948 45.100 -0.023 0.000 0.781 63 G HN 0.214 nan 8.290 nan 0.000 0.542 64 V N 2.381 122.264 119.914 -0.052 0.000 2.427 64 V HA 0.267 4.387 4.120 0.000 0.000 0.286 64 V C 0.878 176.929 176.094 -0.070 0.000 1.034 64 V CA -0.648 61.596 62.300 -0.094 0.000 0.893 64 V CB 1.683 33.443 31.823 -0.106 0.000 0.982 64 V HN 0.251 nan 8.190 nan 0.000 0.452 65 L N 3.392 124.564 121.223 -0.084 0.000 2.731 65 L HA 0.475 4.815 4.340 0.000 0.000 0.240 65 L C 0.405 177.332 176.870 0.095 0.000 1.120 65 L CA 0.358 55.209 54.840 0.017 0.000 0.913 65 L CB -0.928 41.175 42.059 0.073 0.000 1.213 65 L HN 0.873 nan 8.230 nan 0.000 0.515 66 H N -1.826 117.263 119.070 0.033 0.000 3.064 66 H HA 0.357 4.913 4.556 0.000 0.000 0.352 66 H C -0.459 174.872 175.328 0.004 0.000 1.260 66 H CA -0.441 55.634 56.048 0.045 0.000 1.160 66 H CB 1.074 30.901 29.762 0.108 0.000 1.879 66 H HN -0.105 nan 8.280 nan 0.000 0.544 67 E N 0.980 121.207 120.200 0.045 0.000 2.130 67 E HA -0.196 4.154 4.350 0.000 0.000 0.196 67 E C -0.069 176.406 176.600 -0.209 0.000 0.998 67 E CA 1.779 58.061 56.400 -0.197 0.000 0.806 67 E CB -0.155 29.289 29.700 -0.427 0.000 0.738 67 E HN 0.464 nan 8.360 nan 0.000 0.459 68 Y N 1.063 121.537 120.300 0.290 0.000 2.873 68 Y HA 0.172 4.722 4.550 0.000 0.000 0.375 68 Y C 0.283 176.277 175.900 0.158 0.000 1.070 68 Y CA -0.381 57.871 58.100 0.253 0.000 1.644 68 Y CB 0.035 38.648 38.460 0.255 0.000 1.495 68 Y HN -0.178 nan 8.280 nan 0.000 0.494 69 S N -0.271 115.382 115.700 -0.078 0.000 2.766 69 S HA 0.729 5.199 4.470 0.000 0.000 0.307 69 S C 0.177 174.739 174.600 -0.064 0.000 1.121 69 S CA -0.820 57.261 58.200 -0.198 0.000 0.980 69 S CB 1.637 64.554 63.200 -0.472 0.000 1.159 69 S HN 0.356 nan 8.310 nan 0.000 0.546 70 T N -0.229 114.295 114.554 -0.050 0.000 2.909 70 T HA 0.657 5.007 4.350 0.000 0.000 0.299 70 T C -1.391 173.293 174.700 -0.026 0.000 1.073 70 T CA -1.038 61.050 62.100 -0.020 0.000 0.999 70 T CB 1.347 70.220 68.868 0.009 0.000 1.098 70 T HN 0.239 nan 8.240 nan 0.000 0.477 71 K N 1.360 121.749 120.400 -0.019 0.000 2.208 71 K HA 0.412 4.732 4.320 0.000 0.000 0.247 71 K C -0.436 176.160 176.600 -0.007 0.000 0.953 71 K CA -0.739 55.538 56.287 -0.017 0.000 0.837 71 K CB 2.263 34.751 32.500 -0.021 0.000 1.131 71 K HN 0.891 nan 8.250 nan 0.000 0.431 72 E N 0.557 120.753 120.200 -0.006 0.000 1.963 72 E HA 0.322 4.672 4.350 0.000 0.000 0.274 72 E C 0.094 176.691 176.600 -0.004 0.000 1.061 72 E CA -0.109 56.290 56.400 -0.002 0.000 0.847 72 E CB -0.249 29.451 29.700 -0.001 0.000 1.083 72 E HN 0.832 nan 8.360 nan 0.000 0.402 73 G N 2.741 111.540 108.800 -0.001 0.000 3.288 73 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 73 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 73 G C -0.708 174.189 174.900 -0.005 0.000 0.944 73 G CA -0.018 45.079 45.100 -0.006 0.000 0.854 73 G HN 0.525 nan 8.290 nan 0.000 0.632 74 V N 1.698 121.616 119.914 0.007 0.000 2.760 74 V HA 0.597 4.717 4.120 0.000 0.000 0.309 74 V C 1.116 177.231 176.094 0.035 0.000 1.077 74 V CA 0.304 62.617 62.300 0.020 0.000 0.910 74 V CB 1.870 33.697 31.823 0.007 0.000 1.008 74 V HN 0.459 nan 8.190 nan 0.000 0.424 75 Q N 3.072 122.908 119.800 0.060 0.000 2.245 75 Q HA 0.121 4.461 4.340 0.000 0.000 0.201 75 Q C -0.059 175.960 176.000 0.033 0.000 0.955 75 Q CA 0.652 56.484 55.803 0.047 0.000 0.870 75 Q CB 0.199 28.969 28.738 0.054 0.000 0.945 75 Q HN 0.737 nan 8.270 nan 0.000 0.461 76 E N 3.312 123.532 120.200 0.034 0.000 2.229 76 E HA 0.067 4.417 4.350 0.000 0.000 0.283 76 E C -0.894 175.714 176.600 0.014 0.000 1.030 76 E CA -0.337 56.076 56.400 0.023 0.000 0.836 76 E CB 0.767 30.480 29.700 0.022 0.000 1.068 76 E HN 0.249 nan 8.360 nan 0.000 0.401 77 D N 2.695 123.103 120.400 0.014 0.000 2.357 77 D HA -0.045 4.595 4.640 0.000 0.000 0.242 77 D C 0.996 177.291 176.300 -0.009 0.000 1.153 77 D CA -0.411 53.594 54.000 0.008 0.000 0.918 77 D CB 0.762 41.577 40.800 0.024 0.000 1.181 77 D HN 0.177 nan 8.370 nan 0.000 0.435 78 I N 0.140 120.694 120.570 -0.026 0.000 2.264 78 I HA -0.219 3.951 4.170 0.000 0.000 0.248 78 I C 2.174 178.251 176.117 -0.065 0.000 1.111 78 I CA 0.705 61.975 61.300 -0.050 0.000 1.382 78 I CB -0.996 36.956 38.000 -0.078 0.000 1.060 78 I HN 0.498 nan 8.210 nan 0.000 0.418 79 L N 1.049 122.227 121.223 -0.074 0.000 2.079 79 L HA -0.234 4.106 4.340 0.000 0.000 0.210 79 L C 2.361 179.200 176.870 -0.052 0.000 1.081 79 L CA 2.085 56.862 54.840 -0.105 0.000 0.752 79 L CB -0.635 41.376 42.059 -0.080 0.000 0.896 79 L HN 0.391 nan 8.230 nan 0.000 0.433 80 E N -0.410 119.778 120.200 -0.020 0.000 2.122 80 E HA -0.134 4.216 4.350 0.000 0.000 0.190 80 E C 2.353 178.953 176.600 0.001 0.000 0.977 80 E CA 0.459 56.858 56.400 -0.002 0.000 0.820 80 E CB 0.035 29.739 29.700 0.008 0.000 0.770 80 E HN 0.578 nan 8.360 nan 0.000 0.462 81 I N 1.200 121.766 120.570 -0.005 0.000 2.226 81 I HA -0.292 3.878 4.170 0.000 0.000 0.245 81 I C 2.313 178.431 176.117 0.002 0.000 1.100 81 I CA 0.920 62.222 61.300 0.002 0.000 1.374 81 I CB -0.236 37.759 38.000 -0.007 0.000 1.057 81 I HN 0.215 nan 8.210 nan 0.000 0.413 82 L N -0.047 121.164 121.223 -0.019 0.000 2.131 82 L HA -0.221 4.119 4.340 0.000 0.000 0.210 82 L C 2.580 179.443 176.870 -0.011 0.000 1.092 82 L CA 0.779 55.603 54.840 -0.025 0.000 0.759 82 L CB -0.545 41.483 42.059 -0.051 0.000 0.903 82 L HN 0.298 nan 8.230 nan 0.000 0.435 83 L N 0.242 121.465 121.223 -0.000 0.000 2.046 83 L HA -0.208 4.132 4.340 0.000 0.000 0.208 83 L C 1.907 178.802 176.870 0.042 0.000 1.077 83 L CA 1.906 56.755 54.840 0.015 0.000 0.747 83 L CB -0.785 41.287 42.059 0.022 0.000 0.896 83 L HN 0.269 nan 8.230 nan 0.000 0.432 84 N N -1.028 117.723 118.700 0.084 0.000 2.520 84 N HA -0.106 4.634 4.740 0.000 0.000 0.185 84 N C 1.537 177.102 175.510 0.092 0.000 1.068 84 N CA 0.715 53.889 53.050 0.207 0.000 0.911 84 N CB -0.064 38.574 38.487 0.251 0.000 0.961 84 N HN 0.406 nan 8.380 nan 0.000 0.446 85 L N 0.317 121.553 121.223 0.022 0.000 2.477 85 L HA 0.072 4.412 4.340 0.000 0.000 0.220 85 L C 1.857 178.691 176.870 -0.061 0.000 1.106 85 L CA 0.381 55.206 54.840 -0.024 0.000 0.851 85 L CB 0.035 42.083 42.059 -0.019 0.000 0.994 85 L HN 0.041 nan 8.230 nan 0.000 0.462 86 K N 0.610 120.980 120.400 -0.050 0.000 2.062 86 K HA -0.028 4.292 4.320 0.000 0.000 0.205 86 K C 1.990 178.538 176.600 -0.086 0.000 1.051 86 K CA 1.344 57.594 56.287 -0.062 0.000 0.941 86 K CB -0.306 32.176 32.500 -0.031 0.000 0.719 86 K HN 0.300 nan 8.250 nan 0.000 0.440 87 G N 1.311 110.049 108.800 -0.104 0.000 2.920 87 G HA2 -0.058 3.902 3.960 0.000 0.000 0.208 87 G HA3 -0.058 3.902 3.960 0.000 0.000 0.208 87 G C 0.273 175.047 174.900 -0.210 0.000 1.159 87 G CA -0.315 44.701 45.100 -0.141 0.000 0.784 87 G HN 0.068 nan 8.290 nan 0.000 0.535 88 L N 2.124 123.219 121.223 -0.213 0.000 2.562 88 L HA 0.525 4.865 4.340 0.000 0.000 0.271 88 L C 0.597 177.391 176.870 -0.128 0.000 1.167 88 L CA -0.878 53.846 54.840 -0.194 0.000 0.917 88 L CB -0.082 41.898 42.059 -0.132 0.000 1.187 88 L HN 0.075 nan 8.230 nan 0.000 0.482 89 A N 5.338 128.092 122.820 -0.110 0.000 2.366 89 A HA 0.579 4.899 4.320 0.000 0.000 0.272 89 A C -0.600 176.950 177.584 -0.057 0.000 1.135 89 A CA -0.274 51.719 52.037 -0.073 0.000 0.804 89 A CB 0.944 19.912 19.000 -0.054 0.000 1.064 89 A HN 0.840 nan 8.150 nan 0.000 0.499 90 V N 4.031 123.914 119.914 -0.051 0.000 2.577 90 V HA 0.666 4.786 4.120 0.000 0.000 0.303 90 V C -0.374 175.701 176.094 -0.031 0.000 1.042 90 V CA -0.813 61.461 62.300 -0.043 0.000 0.872 90 V CB 1.640 33.433 31.823 -0.051 0.000 0.998 90 V HN 1.019 nan 8.190 nan 0.000 0.423 91 R N 4.938 125.421 120.500 -0.028 0.000 2.338 91 R HA 0.808 5.148 4.340 0.000 0.000 0.317 91 R C -1.856 174.428 176.300 -0.025 0.000 0.968 91 R CA -0.409 55.679 56.100 -0.020 0.000 0.849 91 R CB 1.928 32.219 30.300 -0.015 0.000 1.128 91 R HN 0.616 nan 8.270 nan 0.000 0.448 92 V N 5.030 124.933 119.914 -0.018 0.000 2.540 92 V HA 0.156 4.276 4.120 0.000 0.000 0.302 92 V C 0.683 176.768 176.094 -0.014 0.000 1.035 92 V CA -0.663 61.624 62.300 -0.022 0.000 0.873 92 V CB 1.841 33.653 31.823 -0.019 0.000 0.992 92 V HN 0.925 nan 8.190 nan 0.000 0.428 93 Q N 3.029 122.819 119.800 -0.018 0.000 1.942 93 Q HA 0.054 4.394 4.340 0.000 0.000 0.203 93 Q C 1.099 177.094 176.000 -0.009 0.000 0.987 93 Q CA 1.501 57.297 55.803 -0.012 0.000 0.844 93 Q CB 0.075 28.806 28.738 -0.012 0.000 0.911 93 Q HN 0.931 nan 8.270 nan 0.000 0.423 94 G N 0.309 109.103 108.800 -0.011 0.000 4.101 94 G HA2 0.249 4.209 3.960 0.000 0.000 0.262 94 G HA3 0.249 4.209 3.960 0.000 0.000 0.262 94 G C -0.995 173.898 174.900 -0.010 0.000 1.181 94 G CA -0.459 44.636 45.100 -0.009 0.000 0.640 94 G HN -0.178 nan 8.290 nan 0.000 0.467 95 K N 0.645 121.038 120.400 -0.012 0.000 2.427 95 K HA 0.361 4.681 4.320 0.000 0.000 0.252 95 K C -0.293 176.300 176.600 -0.011 0.000 0.931 95 K CA -0.760 55.520 56.287 -0.013 0.000 0.793 95 K CB 2.733 35.223 32.500 -0.018 0.000 1.211 95 K HN 0.058 nan 8.250 nan 0.000 0.426 96 D N 1.595 121.988 120.400 -0.010 0.000 2.077 96 D HA -0.144 4.497 4.640 0.000 0.000 0.196 96 D C 0.118 176.409 176.300 -0.016 0.000 0.986 96 D CA 1.559 55.553 54.000 -0.010 0.000 0.829 96 D CB 0.441 41.237 40.800 -0.007 0.000 0.983 96 D HN 0.665 nan 8.370 nan 0.000 0.453 97 E N -0.329 119.859 120.200 -0.019 0.000 2.275 97 E HA 0.541 4.891 4.350 0.000 0.000 0.270 97 E C -1.358 175.225 176.600 -0.027 0.000 0.882 97 E CA -0.861 55.520 56.400 -0.032 0.000 0.758 97 E CB 2.789 32.464 29.700 -0.041 0.000 1.195 97 E HN -0.095 nan 8.360 nan 0.000 0.419 98 V N 4.540 124.434 119.914 -0.034 0.000 2.686 98 V HA 0.491 4.611 4.120 0.000 0.000 0.306 98 V C -1.334 174.740 176.094 -0.035 0.000 1.065 98 V CA -0.710 61.571 62.300 -0.031 0.000 0.894 98 V CB 1.628 33.430 31.823 -0.035 0.000 1.004 98 V HN 0.800 nan 8.190 nan 0.000 0.424 99 I N 6.985 127.539 120.570 -0.027 0.000 2.321 99 I HA 0.362 4.532 4.170 0.000 0.000 0.291 99 I C -0.871 175.231 176.117 -0.026 0.000 0.998 99 I CA -0.613 60.672 61.300 -0.025 0.000 1.227 99 I CB 1.552 39.544 38.000 -0.015 0.000 1.368 99 I HN 0.397 nan 8.210 nan 0.000 0.466 100 L N 6.358 127.564 121.223 -0.028 0.000 2.265 100 L HA 0.300 4.640 4.340 0.000 0.000 0.288 100 L C 0.417 177.276 176.870 -0.017 0.000 1.058 100 L CA 0.187 55.011 54.840 -0.026 0.000 0.809 100 L CB 1.035 43.076 42.059 -0.031 0.000 1.179 100 L HN 0.509 nan 8.230 nan 0.000 0.429 101 T N 5.033 119.579 114.554 -0.012 0.000 2.794 101 T HA 0.483 4.833 4.350 0.000 0.000 0.296 101 T C -0.454 174.244 174.700 -0.003 0.000 0.949 101 T CA -0.168 61.928 62.100 -0.007 0.000 1.101 101 T CB 0.628 69.494 68.868 -0.003 0.000 0.905 101 T HN 0.286 nan 8.240 nan 0.000 0.516 102 L N 4.732 125.952 121.223 -0.004 0.000 2.431 102 L HA 0.664 5.004 4.340 0.000 0.000 0.266 102 L C -1.691 175.176 176.870 -0.004 0.000 0.978 102 L CA -0.684 54.155 54.840 -0.002 0.000 0.822 102 L CB 1.858 43.916 42.059 -0.003 0.000 1.310 102 L HN 0.860 nan 8.230 nan 0.000 0.409 103 N N 2.956 121.655 118.700 -0.003 0.000 2.452 103 N HA 0.559 5.299 4.740 0.000 0.000 0.277 103 N C -1.649 173.857 175.510 -0.007 0.000 1.078 103 N CA -0.712 52.335 53.050 -0.006 0.000 0.947 103 N CB 2.124 40.608 38.487 -0.004 0.000 1.655 103 N HN 0.461 nan 8.380 nan 0.000 0.490 104 K N 0.232 120.625 120.400 -0.012 0.000 2.569 104 K HA 0.680 5.000 4.320 0.000 0.000 0.259 104 K C -1.738 174.849 176.600 -0.022 0.000 0.932 104 K CA -0.195 56.082 56.287 -0.016 0.000 0.833 104 K CB 1.550 34.039 32.500 -0.017 0.000 1.340 104 K HN 0.666 nan 8.250 nan 0.000 0.429 105 S N 0.795 116.481 115.700 -0.023 0.000 2.740 105 S HA 0.938 5.408 4.470 0.000 0.000 0.300 105 S C -0.547 174.034 174.600 -0.032 0.000 1.147 105 S CA -0.267 57.917 58.200 -0.026 0.000 0.871 105 S CB 1.434 64.622 63.200 -0.019 0.000 1.173 105 S HN 1.266 nan 8.310 nan 0.000 0.510 106 G N 0.624 109.404 108.800 -0.034 0.000 2.796 106 G HA2 -0.196 3.764 3.960 0.000 0.000 0.226 106 G HA3 -0.196 3.764 3.960 0.000 0.000 0.226 106 G C -0.417 174.448 174.900 -0.059 0.000 1.381 106 G CA -0.274 44.804 45.100 -0.037 0.000 0.867 106 G HN 0.913 nan 8.290 nan 0.000 0.552 107 I N 1.136 121.670 120.570 -0.059 0.000 2.588 107 I HA 0.523 4.693 4.170 0.000 0.000 0.283 107 I C 0.850 176.909 176.117 -0.096 0.000 1.119 107 I CA 1.126 62.372 61.300 -0.091 0.000 1.419 107 I CB 0.465 38.432 38.000 -0.055 0.000 1.394 107 I HN 2.109 nan 8.210 nan 0.000 0.562 108 G N 6.449 115.156 108.800 -0.156 0.000 2.404 108 G HA2 0.055 4.015 3.960 0.000 0.000 0.230 108 G HA3 0.055 4.015 3.960 0.000 0.000 0.230 108 G C -3.093 171.727 174.900 -0.135 0.000 1.516 108 G CA -1.050 43.984 45.100 -0.111 0.000 1.026 108 G HN 0.439 nan 8.290 nan 0.000 0.660 109 P HA 0.239 nan 4.420 nan 0.000 0.259 109 P C 0.490 177.771 177.300 -0.033 0.000 1.211 109 P CA -0.123 62.946 63.100 -0.051 0.000 0.810 109 P CB 0.837 32.556 31.700 0.032 0.000 0.815 110 V N 4.537 124.428 119.914 -0.039 0.000 2.415 110 V HA 0.088 4.208 4.120 0.000 0.000 0.267 110 V C 1.149 177.243 176.094 0.001 0.000 1.042 110 V CA 0.540 62.829 62.300 -0.019 0.000 1.000 110 V CB 0.385 32.196 31.823 -0.021 0.000 1.015 110 V HN 0.503 nan 8.190 nan 0.000 0.478 111 T N 3.915 118.475 114.554 0.010 0.000 2.910 111 T HA 0.568 4.918 4.350 0.000 0.000 0.279 111 T C 1.181 175.906 174.700 0.042 0.000 0.989 111 T CA 0.099 62.215 62.100 0.028 0.000 0.968 111 T CB 1.615 70.498 68.868 0.026 0.000 1.135 111 T HN 0.717 nan 8.240 nan 0.000 0.562 112 A N 0.300 123.160 122.820 0.067 0.000 2.239 112 A HA 0.422 4.742 4.320 0.000 0.000 0.209 112 A C 1.949 179.559 177.584 0.043 0.000 1.171 112 A CA 1.115 53.188 52.037 0.060 0.000 0.768 112 A CB -0.894 18.152 19.000 0.076 0.000 0.790 112 A HN 0.877 nan 8.150 nan 0.000 0.478 113 A N -0.633 122.210 122.820 0.038 0.000 2.238 113 A HA 0.137 4.457 4.320 0.000 0.000 0.210 113 A C 1.188 178.790 177.584 0.029 0.000 1.179 113 A CA 0.832 52.890 52.037 0.034 0.000 0.827 113 A CB -0.061 18.957 19.000 0.029 0.000 0.856 113 A HN 0.331 nan 8.150 nan 0.000 0.488 114 D N 0.129 120.543 120.400 0.023 0.000 2.347 114 D HA 0.089 4.729 4.640 0.000 0.000 0.213 114 D C 0.562 176.874 176.300 0.020 0.000 0.985 114 D CA 0.224 54.234 54.000 0.017 0.000 0.879 114 D CB -0.110 40.696 40.800 0.009 0.000 0.919 114 D HN 0.458 nan 8.370 nan 0.000 0.526 115 I N 1.600 122.183 120.570 0.023 0.000 2.683 115 I HA -0.067 4.103 4.170 0.000 0.000 0.286 115 I C 0.585 176.722 176.117 0.032 0.000 1.175 115 I CA 0.228 61.539 61.300 0.019 0.000 1.429 115 I CB 0.362 38.369 38.000 0.012 0.000 1.371 115 I HN -0.240 nan 8.210 nan 0.000 0.569 116 T N 5.819 120.388 114.554 0.025 0.000 2.871 116 T HA -0.079 4.271 4.350 0.000 0.000 0.296 116 T C 0.289 175.021 174.700 0.054 0.000 0.998 116 T CA 0.044 62.169 62.100 0.041 0.000 1.162 116 T CB -0.331 68.550 68.868 0.023 0.000 0.947 116 T HN 0.388 nan 8.240 nan 0.000 0.536 117 H N 3.142 122.210 119.070 -0.004 0.000 2.848 117 H HA 0.143 4.699 4.556 0.000 0.000 0.341 117 H C -0.338 174.987 175.328 -0.004 0.000 1.060 117 H CA 0.005 56.051 56.048 -0.004 0.000 1.444 117 H CB 0.743 30.503 29.762 -0.003 0.000 1.446 117 H HN 0.573 nan 8.280 nan 0.000 0.583 118 D N 1.553 121.623 120.400 -0.549 0.000 2.350 118 D HA 0.255 4.895 4.640 0.000 0.000 0.238 118 D C 1.202 177.243 176.300 -0.431 0.000 0.989 118 D CA -0.088 53.712 54.000 -0.334 0.000 0.921 118 D CB 1.393 42.075 40.800 -0.197 0.000 1.297 118 D HN 0.716 nan 8.370 nan 0.000 0.490 119 G N 0.570 109.280 108.800 -0.150 0.000 2.471 119 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 119 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 119 G C 0.641 175.498 174.900 -0.072 0.000 1.125 119 G CA 0.554 45.620 45.100 -0.057 0.000 0.775 119 G HN 0.498 nan 8.290 nan 0.000 0.548 120 D N -1.058 119.280 120.400 -0.103 0.000 2.479 120 D HA 0.153 4.793 4.640 0.000 0.000 0.221 120 D C 0.579 176.823 176.300 -0.094 0.000 1.104 120 D CA -0.062 53.894 54.000 -0.072 0.000 0.849 120 D CB 0.989 41.760 40.800 -0.048 0.000 1.072 120 D HN 0.072 nan 8.370 nan 0.000 0.502 121 V N 1.490 121.312 119.914 -0.153 0.000 2.465 121 V HA 0.323 4.443 4.120 0.000 0.000 0.279 121 V C 0.070 176.061 176.094 -0.173 0.000 1.045 121 V CA -0.497 61.718 62.300 -0.141 0.000 0.938 121 V CB 1.914 33.656 31.823 -0.134 0.000 0.986 121 V HN -0.037 nan 8.190 nan 0.000 0.467 122 E N 4.401 124.554 120.200 -0.079 0.000 2.256 122 E HA 0.450 4.800 4.350 0.000 0.000 0.268 122 E C -1.423 175.175 176.600 -0.003 0.000 0.877 122 E CA -0.795 55.592 56.400 -0.022 0.000 0.757 122 E CB 1.616 31.322 29.700 0.010 0.000 1.183 122 E HN 0.474 nan 8.360 nan 0.000 0.418 123 I N 4.968 125.554 120.570 0.026 0.000 2.472 123 I HA 0.071 4.241 4.170 0.000 0.000 0.290 123 I C 0.958 177.088 176.117 0.021 0.000 1.016 123 I CA -0.021 61.291 61.300 0.020 0.000 1.348 123 I CB 1.270 39.291 38.000 0.034 0.000 1.417 123 I HN 0.558 nan 8.210 nan 0.000 0.521 124 V N 6.178 126.097 119.914 0.009 0.000 3.212 124 V HA 0.121 4.241 4.120 0.000 0.000 0.244 124 V C 0.898 177.003 176.094 0.018 0.000 1.151 124 V CA 0.591 62.896 62.300 0.007 0.000 1.119 124 V CB 0.091 31.911 31.823 -0.005 0.000 0.838 124 V HN 0.835 nan 8.190 nan 0.000 0.470 125 K N 0.691 121.104 120.400 0.023 0.000 2.762 125 K HA 0.471 4.791 4.320 0.000 0.000 0.180 125 K C -2.593 174.043 176.600 0.061 0.000 1.067 125 K CA -1.479 54.834 56.287 0.044 0.000 0.973 125 K CB 1.192 33.720 32.500 0.048 0.000 1.290 125 K HN 0.161 nan 8.250 nan 0.000 0.604 126 P HA -0.049 nan 4.420 nan 0.000 0.247 126 P C 0.229 177.565 177.300 0.062 0.000 1.225 126 P CA 0.582 63.715 63.100 0.055 0.000 0.768 126 P CB 0.214 31.939 31.700 0.041 0.000 1.020 127 Q N -2.238 117.606 119.800 0.074 0.000 2.319 127 Q HA 0.012 4.352 4.340 0.000 0.000 0.209 127 Q C 0.311 176.354 176.000 0.073 0.000 0.884 127 Q CA -0.125 55.715 55.803 0.062 0.000 0.938 127 Q CB -0.138 28.631 28.738 0.053 0.000 1.098 127 Q HN 0.396 nan 8.270 nan 0.000 0.517 128 H N 0.975 120.053 119.070 0.014 0.000 2.955 128 H HA 0.182 4.738 4.556 0.000 0.000 0.290 128 H C -0.710 174.624 175.328 0.011 0.000 1.047 128 H CA -0.179 55.876 56.048 0.012 0.000 1.484 128 H CB 0.559 30.326 29.762 0.009 0.000 1.501 128 H HN -0.111 nan 8.280 nan 0.000 0.521 129 V N 6.672 126.392 119.914 -0.324 0.000 2.583 129 V HA 0.064 4.184 4.120 0.000 0.000 0.287 129 V C 0.469 176.432 176.094 -0.218 0.000 1.051 129 V CA 0.087 62.272 62.300 -0.192 0.000 1.010 129 V CB 0.304 32.045 31.823 -0.135 0.000 0.988 129 V HN 0.870 nan 8.190 nan 0.000 0.478 130 I N 5.785 126.328 120.570 -0.045 0.000 2.681 130 I HA 0.234 4.404 4.170 0.000 0.000 0.247 130 I C 0.814 176.930 176.117 -0.002 0.000 1.091 130 I CA 1.608 62.914 61.300 0.010 0.000 1.442 130 I CB -0.006 38.021 38.000 0.046 0.000 1.219 130 I HN 0.912 nan 8.210 nan 0.000 0.451 131 C N -2.198 117.106 119.300 0.007 0.000 3.321 131 C HA 0.598 5.058 4.460 0.000 0.000 0.329 131 C C -0.506 174.517 174.990 0.054 0.000 1.394 131 C CA -1.131 57.904 59.018 0.028 0.000 1.291 131 C CB 0.849 28.601 27.740 0.021 0.000 1.606 131 C HN 0.438 nan 8.230 nan 0.000 0.463 132 H N 0.986 120.045 119.070 -0.018 0.000 2.488 132 H HA 0.785 5.341 4.556 0.000 0.000 0.322 132 H C -0.771 174.551 175.328 -0.011 0.000 1.078 132 H CA -0.366 55.673 56.048 -0.015 0.000 1.260 132 H CB 0.684 30.436 29.762 -0.015 0.000 1.425 132 H HN 0.684 nan 8.280 nan 0.000 0.471 133 L N 4.050 124.991 121.223 -0.469 0.000 2.334 133 L HA 0.428 4.768 4.340 0.000 0.000 0.272 133 L C 0.733 177.395 176.870 -0.346 0.000 1.020 133 L CA -0.399 54.271 54.840 -0.284 0.000 0.812 133 L CB 1.556 43.509 42.059 -0.177 0.000 1.264 133 L HN 0.742 nan 8.230 nan 0.000 0.439 134 T N -0.590 113.887 114.554 -0.129 0.000 2.762 134 T HA 0.417 4.767 4.350 0.000 0.000 0.272 134 T C -0.256 174.419 174.700 -0.042 0.000 0.982 134 T CA -0.464 61.600 62.100 -0.060 0.000 1.013 134 T CB 1.304 70.185 68.868 0.021 0.000 1.309 134 T HN 0.524 nan 8.240 nan 0.000 0.572 135 D N 0.661 121.051 120.400 -0.017 0.000 2.249 135 D HA 0.194 4.834 4.640 0.000 0.000 0.269 135 D C 0.042 176.336 176.300 -0.010 0.000 1.220 135 D CA 0.227 54.219 54.000 -0.014 0.000 1.016 135 D CB -0.140 40.657 40.800 -0.005 0.000 1.133 135 D HN 0.816 nan 8.370 nan 0.000 0.533 136 E N 0.374 120.570 120.200 -0.007 0.000 2.302 136 E HA -0.291 4.059 4.350 0.000 0.000 0.186 136 E C -1.091 175.504 176.600 -0.008 0.000 1.444 136 E CA 0.518 56.915 56.400 -0.005 0.000 0.671 136 E CB -1.872 27.828 29.700 -0.001 0.000 1.122 136 E HN 0.707 nan 8.360 nan 0.000 0.366 137 N N -0.944 117.750 118.700 -0.010 0.000 2.601 137 N HA -0.215 4.525 4.740 0.000 0.000 0.298 137 N C -0.421 175.081 175.510 -0.014 0.000 1.227 137 N CA 0.923 53.966 53.050 -0.011 0.000 0.732 137 N CB -0.421 38.061 38.487 -0.008 0.000 0.964 137 N HN 0.496 nan 8.380 nan 0.000 0.549 138 A N 1.384 124.192 122.820 -0.020 0.000 3.290 138 A HA 0.448 4.768 4.320 0.000 0.000 0.297 138 A C 0.536 178.105 177.584 -0.025 0.000 1.285 138 A CA -0.278 51.745 52.037 -0.025 0.000 1.060 138 A CB 0.168 19.146 19.000 -0.036 0.000 1.114 138 A HN 0.714 nan 8.150 nan 0.000 0.601 139 S N 1.498 117.186 115.700 -0.019 0.000 2.481 139 S HA 0.493 4.963 4.470 0.000 0.000 0.276 139 S C 0.077 174.666 174.600 -0.018 0.000 1.247 139 S CA -0.317 57.872 58.200 -0.017 0.000 1.053 139 S CB -0.346 62.846 63.200 -0.013 0.000 0.925 139 S HN 0.764 nan 8.310 nan 0.000 0.491 140 I N 3.057 123.616 120.570 -0.018 0.000 2.623 140 I HA 0.446 4.616 4.170 0.000 0.000 0.275 140 I C -0.218 175.891 176.117 -0.015 0.000 1.108 140 I CA -0.758 60.531 61.300 -0.018 0.000 1.120 140 I CB 1.183 39.172 38.000 -0.020 0.000 1.249 140 I HN 0.478 nan 8.210 nan 0.000 0.500 141 S N 6.937 122.629 115.700 -0.013 0.000 2.499 141 S HA 0.829 5.299 4.470 0.000 0.000 0.279 141 S C -0.229 174.364 174.600 -0.012 0.000 1.219 141 S CA -0.692 57.502 58.200 -0.011 0.000 1.062 141 S CB 1.520 64.715 63.200 -0.009 0.000 0.978 141 S HN 0.799 nan 8.310 nan 0.000 0.489 142 M N 1.459 121.053 119.600 -0.011 0.000 2.518 142 M HA 0.664 5.144 4.480 0.000 0.000 0.300 142 M C -1.222 175.071 176.300 -0.011 0.000 1.175 142 M CA -0.900 54.393 55.300 -0.012 0.000 0.890 142 M CB 2.073 34.665 32.600 -0.013 0.000 1.710 142 M HN 0.320 nan 8.290 nan 0.000 0.453 143 R N 3.536 124.029 120.500 -0.012 0.000 2.312 143 R HA 0.570 4.910 4.340 0.000 0.000 0.310 143 R C -1.159 175.130 176.300 -0.019 0.000 1.064 143 R CA -0.357 55.736 56.100 -0.012 0.000 0.983 143 R CB 0.510 30.806 30.300 -0.007 0.000 1.139 143 R HN 0.864 nan 8.270 nan 0.000 0.536 144 I N 2.313 122.868 120.570 -0.024 0.000 2.416 144 I HA 0.179 4.349 4.170 0.000 0.000 0.288 144 I C 0.834 176.925 176.117 -0.042 0.000 1.051 144 I CA -0.160 61.119 61.300 -0.035 0.000 1.375 144 I CB 0.876 38.853 38.000 -0.037 0.000 1.407 144 I HN 0.134 nan 8.210 nan 0.000 0.516 145 K N 5.858 126.226 120.400 -0.053 0.000 2.130 145 K HA 0.621 4.941 4.320 0.000 0.000 0.268 145 K C -1.377 175.177 176.600 -0.077 0.000 0.983 145 K CA -0.523 55.723 56.287 -0.068 0.000 0.893 145 K CB 1.594 34.038 32.500 -0.093 0.000 1.066 145 K HN 0.414 nan 8.250 nan 0.000 0.450 146 V N 4.618 124.491 119.914 -0.069 0.000 2.443 146 V HA 0.291 4.411 4.120 0.000 0.000 0.293 146 V C -0.792 175.280 176.094 -0.038 0.000 1.021 146 V CA -0.756 61.510 62.300 -0.056 0.000 0.848 146 V CB 1.427 33.222 31.823 -0.046 0.000 0.998 146 V HN 0.860 nan 8.190 nan 0.000 0.424 147 Q N 2.915 122.709 119.800 -0.010 0.000 2.458 147 Q HA 0.746 5.086 4.340 0.000 0.000 0.282 147 Q C -0.759 175.338 176.000 0.161 0.000 1.106 147 Q CA -1.204 54.622 55.803 0.040 0.000 0.814 147 Q CB 3.051 31.799 28.738 0.016 0.000 1.425 147 Q HN 0.821 nan 8.270 nan 0.000 0.437 148 R N -0.763 119.806 120.500 0.114 0.000 2.674 148 R HA 0.901 5.241 4.340 0.000 0.000 0.266 148 R C -0.014 176.211 176.300 -0.125 0.000 1.016 148 R CA -0.209 55.949 56.100 0.095 0.000 1.062 148 R CB 0.833 31.140 30.300 0.010 0.000 1.142 148 R HN 0.738 nan 8.270 nan 0.000 0.517 149 G N -0.493 108.046 108.800 -0.435 0.000 2.356 149 G HA2 0.414 4.374 3.960 0.000 0.000 0.281 149 G HA3 0.414 4.374 3.960 0.000 0.000 0.281 149 G C -1.664 172.814 174.900 -0.703 0.000 1.246 149 G CA -0.901 43.653 45.100 -0.910 0.000 0.889 149 G HN 0.653 nan 8.290 nan 0.000 0.486 150 R N -0.656 119.440 120.500 -0.673 0.000 2.536 150 R HA 0.543 4.883 4.340 0.000 0.000 0.269 150 R C 0.342 176.586 176.300 -0.092 0.000 1.113 150 R CA 0.867 56.825 56.100 -0.236 0.000 0.948 150 R CB 1.269 31.488 30.300 -0.135 0.000 1.237 150 R HN 2.602 nan 8.270 nan 0.000 0.441 151 G N 2.506 111.353 108.800 0.078 0.000 2.542 151 G HA2 -0.324 3.636 3.960 0.000 0.000 0.235 151 G HA3 -0.324 3.636 3.960 0.000 0.000 0.235 151 G C -1.710 173.365 174.900 0.292 0.000 1.286 151 G CA 0.170 45.362 45.100 0.153 0.000 0.904 151 G HN 0.681 nan 8.290 nan 0.000 0.577 152 Y N -0.059 120.317 120.300 0.128 0.000 2.341 152 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 152 Y C -0.033 175.944 175.900 0.129 0.000 1.014 152 Y CA -0.766 57.415 58.100 0.135 0.000 1.111 152 Y CB 1.884 40.387 38.460 0.072 0.000 1.194 152 Y HN 0.598 nan 8.280 nan 0.000 0.462 153 V N 8.872 128.510 119.914 -0.461 0.000 2.380 153 V HA 0.355 4.475 4.120 0.000 0.000 0.286 153 V C -2.247 173.519 176.094 -0.546 0.000 1.015 153 V CA -2.028 60.086 62.300 -0.311 0.000 0.834 153 V CB 1.208 33.017 31.823 -0.023 0.000 1.009 153 V HN 0.746 nan 8.190 nan 0.000 0.428 154 P HA 0.096 nan 4.420 nan 0.000 0.269 154 P C 0.466 177.706 177.300 -0.101 0.000 1.217 154 P CA -0.021 62.978 63.100 -0.169 0.000 0.783 154 P CB 0.759 32.492 31.700 0.054 0.000 0.898 155 A N 1.026 123.820 122.820 -0.043 0.000 2.276 155 A HA 0.074 4.394 4.320 0.000 0.000 0.212 155 A C 1.724 179.316 177.584 0.014 0.000 1.230 155 A CA 0.938 52.965 52.037 -0.017 0.000 0.844 155 A CB -0.826 18.171 19.000 -0.006 0.000 0.860 155 A HN 0.453 nan 8.150 nan 0.000 0.486 156 S N -1.442 114.270 115.700 0.020 0.000 2.632 156 S HA 0.000 4.470 4.470 0.000 0.000 0.237 156 S C 1.751 176.366 174.600 0.025 0.000 1.037 156 S CA 1.012 59.229 58.200 0.030 0.000 1.009 156 S CB -0.058 63.166 63.200 0.040 0.000 0.974 156 S HN 0.717 nan 8.310 nan 0.000 0.544 157 T N -0.911 113.653 114.554 0.018 0.000 3.021 157 T HA 0.253 4.603 4.350 0.000 0.000 0.245 157 T C 1.837 176.547 174.700 0.016 0.000 1.028 157 T CA 0.126 62.237 62.100 0.017 0.000 1.139 157 T CB -0.261 68.617 68.868 0.015 0.000 0.884 157 T HN 0.249 nan 8.240 nan 0.000 0.457 158 R N 0.697 121.207 120.500 0.016 0.000 2.066 158 R HA 0.205 4.545 4.340 0.000 0.000 0.224 158 R C 0.811 177.139 176.300 0.048 0.000 1.122 158 R CA 0.343 56.462 56.100 0.032 0.000 0.974 158 R CB -0.285 30.038 30.300 0.037 0.000 0.871 158 R HN 0.393 nan 8.270 nan 0.000 0.435 159 I N 3.179 123.777 120.570 0.046 0.000 4.761 159 I HA -0.314 3.856 4.170 0.000 0.000 0.126 159 I C -1.172 174.987 176.117 0.071 0.000 1.165 159 I CA 0.977 62.307 61.300 0.051 0.000 2.667 159 I CB -0.755 37.261 38.000 0.027 0.000 1.877 159 I HN 0.496 nan 8.210 nan 0.000 0.326 160 H N 6.168 125.239 119.070 0.001 0.000 2.472 160 H HA 0.601 5.157 4.556 0.000 0.000 0.335 160 H C 0.391 175.721 175.328 0.002 0.000 1.136 160 H CA 0.318 56.367 56.048 0.002 0.000 1.264 160 H CB 1.156 30.919 29.762 0.001 0.000 1.486 160 H HN 0.468 nan 8.280 nan 0.000 0.517 161 S N 2.988 118.356 115.700 -0.554 0.000 2.062 161 S HA 0.134 4.604 4.470 0.000 0.000 0.163 161 S C 0.584 175.010 174.600 -0.291 0.000 1.612 161 S CA -0.786 57.246 58.200 -0.279 0.000 1.251 161 S CB 0.779 63.867 63.200 -0.186 0.000 1.174 161 S HN 0.775 nan 8.310 nan 0.000 0.428 162 E N 2.606 122.780 120.200 -0.043 0.000 2.004 162 E HA -0.058 4.292 4.350 0.000 0.000 0.193 162 E C 1.039 177.665 176.600 0.043 0.000 0.985 162 E CA 1.178 57.646 56.400 0.113 0.000 0.832 162 E CB -0.156 29.714 29.700 0.284 0.000 0.787 162 E HN 0.577 nan 8.360 nan 0.000 0.466 163 E N 0.157 120.388 120.200 0.053 0.000 2.351 163 E HA 0.049 4.399 4.350 0.000 0.000 0.236 163 E C -0.627 175.982 176.600 0.015 0.000 1.341 163 E CA 0.185 56.602 56.400 0.028 0.000 1.579 163 E CB -0.324 29.393 29.700 0.029 0.000 1.393 163 E HN 0.236 nan 8.360 nan 0.000 0.438 164 D N -0.516 119.883 120.400 -0.001 0.000 2.473 164 D HA -0.032 4.608 4.640 0.000 0.000 0.230 164 D C -0.019 176.272 176.300 -0.015 0.000 1.097 164 D CA 0.029 54.024 54.000 -0.008 0.000 0.861 164 D CB 0.201 40.989 40.800 -0.020 0.000 1.114 164 D HN 0.149 nan 8.370 nan 0.000 0.500 165 E N 1.751 121.937 120.200 -0.023 0.000 1.795 165 E HA 0.126 4.476 4.350 0.000 0.000 0.261 165 E C 0.384 176.979 176.600 -0.009 0.000 1.238 165 E CA 0.275 56.662 56.400 -0.021 0.000 1.001 165 E CB -0.313 29.372 29.700 -0.026 0.000 1.065 165 E HN 0.081 nan 8.360 nan 0.000 0.418 166 R N 0.929 121.426 120.500 -0.006 0.000 1.173 166 R HA -0.140 4.200 4.340 0.000 0.000 0.012 166 R C -1.663 174.639 176.300 0.002 0.000 0.961 166 R CA 0.953 57.052 56.100 -0.002 0.000 1.989 166 R CB -2.399 27.900 30.300 -0.001 0.000 0.118 166 R HN 0.460 nan 8.270 nan 0.000 0.732 167 P HA 0.382 nan 4.420 nan 0.000 0.281 167 P C -0.760 176.546 177.300 0.010 0.000 1.249 167 P CA -0.231 62.873 63.100 0.008 0.000 0.810 167 P CB 0.562 32.267 31.700 0.008 0.000 1.008 168 I N -2.579 118.000 120.570 0.015 0.000 2.894 168 I HA 0.790 4.960 4.170 0.000 0.000 0.302 168 I C 0.229 176.361 176.117 0.026 0.000 1.188 168 I CA -1.003 60.309 61.300 0.020 0.000 1.014 168 I CB 1.381 39.394 38.000 0.023 0.000 1.242 168 I HN 0.657 nan 8.210 nan 0.000 0.430 169 G N 4.444 113.263 108.800 0.031 0.000 3.743 169 G HA2 -0.019 3.941 3.960 0.000 0.000 0.220 169 G HA3 -0.019 3.941 3.960 0.000 0.000 0.220 169 G C 0.362 175.279 174.900 0.028 0.000 0.914 169 G CA -0.626 44.493 45.100 0.031 0.000 0.851 169 G HN 0.643 nan 8.290 nan 0.000 0.573 170 R N 0.543 121.060 120.500 0.027 0.000 2.726 170 R HA 0.624 4.964 4.340 0.000 0.000 0.272 170 R C -0.234 176.085 176.300 0.031 0.000 1.097 170 R CA 0.105 56.219 56.100 0.025 0.000 1.198 170 R CB 0.487 30.806 30.300 0.031 0.000 1.114 170 R HN 0.304 nan 8.270 nan 0.000 0.550 171 L N 0.522 121.757 121.223 0.021 0.000 2.470 171 L HA 0.425 4.765 4.340 0.000 0.000 0.268 171 L C -0.852 176.024 176.870 0.010 0.000 0.964 171 L CA -1.073 53.779 54.840 0.020 0.000 0.839 171 L CB 0.722 42.785 42.059 0.007 0.000 1.276 171 L HN 0.401 nan 8.230 nan 0.000 0.403 172 L N 3.950 125.185 121.223 0.019 0.000 2.397 172 L HA 0.621 4.961 4.340 0.000 0.000 0.271 172 L C 0.175 177.040 176.870 -0.008 0.000 1.148 172 L CA 0.228 55.075 54.840 0.012 0.000 0.825 172 L CB 1.450 43.526 42.059 0.028 0.000 1.117 172 L HN 0.642 nan 8.230 nan 0.000 0.456 173 V N 0.677 120.575 119.914 -0.027 0.000 3.113 173 V HA 0.649 4.769 4.120 0.000 0.000 0.316 173 V C -0.469 175.591 176.094 -0.057 0.000 1.125 173 V CA -1.107 61.171 62.300 -0.037 0.000 1.026 173 V CB 1.657 33.452 31.823 -0.046 0.000 1.080 173 V HN 0.689 nan 8.190 nan 0.000 0.444 174 D N 1.513 121.885 120.400 -0.046 0.000 2.382 174 D HA 0.553 5.193 4.640 0.000 0.000 0.240 174 D C 0.095 176.304 176.300 -0.151 0.000 1.146 174 D CA 0.752 54.706 54.000 -0.078 0.000 0.897 174 D CB 1.278 42.108 40.800 0.051 0.000 1.197 174 D HN 1.140 nan 8.370 nan 0.000 0.432 175 A N 1.317 123.974 122.820 -0.272 0.000 2.311 175 A HA 0.411 4.731 4.320 0.000 0.000 0.306 175 A C -0.545 176.779 177.584 -0.434 0.000 1.189 175 A CA -0.703 51.080 52.037 -0.423 0.000 0.791 175 A CB 0.874 19.548 19.000 -0.545 0.000 1.172 175 A HN 0.617 nan 8.150 nan 0.000 0.481 176 C N 4.374 123.475 119.300 -0.332 0.000 2.184 176 C HA 0.555 5.015 4.460 0.000 0.000 0.328 176 C C 0.474 175.349 174.990 -0.191 0.000 1.081 176 C CA -0.523 58.417 59.018 -0.130 0.000 1.533 176 C CB -2.052 25.679 27.740 -0.016 0.000 1.905 176 C HN 0.865 nan 8.230 nan 0.000 0.439 177 Y N 2.857 123.168 120.300 0.018 0.000 2.457 177 Y HA 0.019 4.569 4.550 0.000 0.000 0.292 177 Y C 2.083 177.991 175.900 0.015 0.000 1.125 177 Y CA 0.794 58.896 58.100 0.004 0.000 1.254 177 Y CB -0.298 38.159 38.460 -0.006 0.000 1.012 177 Y HN 0.723 nan 8.280 nan 0.000 0.555 178 S N 1.518 117.316 115.700 0.164 0.000 2.506 178 S HA 0.035 4.505 4.470 0.000 0.000 0.291 178 S C -2.078 172.561 174.600 0.066 0.000 1.230 178 S CA -1.090 57.174 58.200 0.107 0.000 1.107 178 S CB 0.857 64.115 63.200 0.096 0.000 0.942 178 S HN 0.073 nan 8.310 nan 0.000 0.502 179 P HA -0.005 nan 4.420 nan 0.000 0.210 179 P C 0.214 177.534 177.300 0.032 0.000 1.192 179 P CA 0.131 63.253 63.100 0.037 0.000 0.913 179 P CB -0.092 31.629 31.700 0.035 0.000 0.774 180 V N 1.222 121.157 119.914 0.036 0.000 2.694 180 V HA -0.097 4.023 4.120 0.000 0.000 0.306 180 V C 1.706 177.822 176.094 0.036 0.000 1.054 180 V CA 1.063 63.384 62.300 0.036 0.000 1.161 180 V CB 0.294 32.139 31.823 0.038 0.000 0.916 180 V HN 0.241 nan 8.190 nan 0.000 0.490 181 E N 3.568 123.789 120.200 0.035 0.000 2.441 181 E HA 0.233 4.583 4.350 0.000 0.000 0.212 181 E C 0.755 177.375 176.600 0.033 0.000 0.840 181 E CA -0.226 56.193 56.400 0.031 0.000 1.143 181 E CB 0.680 30.397 29.700 0.028 0.000 1.153 181 E HN 0.638 nan 8.360 nan 0.000 0.539 182 R N 0.798 121.322 120.500 0.040 0.000 2.523 182 R HA 0.397 4.737 4.340 0.000 0.000 0.278 182 R C -1.986 174.346 176.300 0.053 0.000 1.150 182 R CA -0.352 55.773 56.100 0.041 0.000 0.987 182 R CB 1.070 31.389 30.300 0.032 0.000 1.232 182 R HN 0.020 nan 8.270 nan 0.000 0.424 183 I N 3.865 124.474 120.570 0.065 0.000 2.500 183 I HA 0.478 4.648 4.170 0.000 0.000 0.286 183 I C -0.381 175.809 176.117 0.122 0.000 1.063 183 I CA -0.717 60.637 61.300 0.090 0.000 1.062 183 I CB 1.993 40.050 38.000 0.096 0.000 1.223 183 I HN 0.741 nan 8.210 nan 0.000 0.435 184 A N 6.159 129.039 122.820 0.101 0.000 2.299 184 A HA 0.942 5.262 4.320 0.000 0.000 0.332 184 A C -1.468 176.212 177.584 0.160 0.000 1.131 184 A CA -0.363 51.707 52.037 0.055 0.000 0.844 184 A CB 1.311 20.297 19.000 -0.025 0.000 1.251 184 A HN 0.691 nan 8.150 nan 0.000 0.486 185 Y N -0.439 119.873 120.300 0.021 0.000 2.399 185 Y HA 0.687 5.237 4.550 0.000 0.000 0.327 185 Y C -0.998 174.921 175.900 0.032 0.000 1.111 185 Y CA -1.484 56.633 58.100 0.028 0.000 1.047 185 Y CB 0.833 39.313 38.460 0.033 0.000 1.259 185 Y HN 0.575 nan 8.280 nan 0.000 0.434 186 N N 1.506 120.273 118.700 0.112 0.000 2.430 186 N HA 0.628 5.368 4.740 0.000 0.000 0.298 186 N C -0.672 174.915 175.510 0.129 0.000 1.130 186 N CA -0.808 52.276 53.050 0.058 0.000 0.894 186 N CB 2.220 40.723 38.487 0.026 0.000 1.209 186 N HN 0.863 nan 8.380 nan 0.000 0.503 187 V N -0.852 119.127 119.914 0.108 0.000 2.778 187 V HA 0.352 4.472 4.120 0.000 0.000 0.356 187 V C 0.146 176.292 176.094 0.087 0.000 1.283 187 V CA -0.753 61.628 62.300 0.135 0.000 1.247 187 V CB -0.913 31.039 31.823 0.214 0.000 1.408 187 V HN 0.726 nan 8.190 nan 0.000 0.620 188 E N 1.350 121.585 120.200 0.060 0.000 2.413 188 E HA 0.481 4.831 4.350 0.000 0.000 0.263 188 E C 0.434 177.060 176.600 0.044 0.000 1.015 188 E CA 0.092 56.517 56.400 0.041 0.000 0.916 188 E CB 1.145 30.863 29.700 0.029 0.000 0.947 188 E HN 0.700 nan 8.360 nan 0.000 0.440 189 A N 2.588 125.429 122.820 0.036 0.000 2.524 189 A HA 0.409 4.729 4.320 0.000 0.000 0.250 189 A C 0.091 177.691 177.584 0.027 0.000 1.078 189 A CA 0.222 52.279 52.037 0.033 0.000 0.761 189 A CB 0.057 19.073 19.000 0.027 0.000 1.012 189 A HN 0.744 nan 8.150 nan 0.000 0.500 190 A N 3.145 125.981 122.820 0.027 0.000 2.325 190 A HA 0.739 5.059 4.320 0.000 0.000 0.333 190 A C 0.322 177.915 177.584 0.015 0.000 1.155 190 A CA -0.707 51.342 52.037 0.020 0.000 0.814 190 A CB 0.704 19.717 19.000 0.021 0.000 1.206 190 A HN 0.950 nan 8.150 nan 0.000 0.482 191 R N 1.314 121.820 120.500 0.011 0.000 2.562 191 R HA 0.696 5.036 4.340 0.000 0.000 0.298 191 R C -1.667 174.636 176.300 0.006 0.000 0.961 191 R CA -0.324 55.782 56.100 0.008 0.000 0.881 191 R CB 1.734 32.039 30.300 0.008 0.000 1.159 191 R HN 0.640 nan 8.270 nan 0.000 0.450 192 V N 2.617 122.533 119.914 0.004 0.000 3.160 192 V HA 0.177 4.297 4.120 0.000 0.000 0.310 192 V C 0.870 176.965 176.094 0.001 0.000 1.181 192 V CA -0.491 61.810 62.300 0.002 0.000 1.047 192 V CB 2.105 33.927 31.823 -0.002 0.000 1.068 192 V HN 1.025 nan 8.190 nan 0.000 0.441 193 E N 0.848 121.049 120.200 0.001 0.000 2.209 193 E HA -0.213 4.137 4.350 0.000 0.000 0.196 193 E C 1.350 177.950 176.600 0.001 0.000 0.993 193 E CA 1.917 58.318 56.400 0.001 0.000 0.819 193 E CB 0.204 29.905 29.700 0.001 0.000 0.745 193 E HN 0.766 nan 8.360 nan 0.000 0.477 194 Q N -0.122 119.678 119.800 -0.001 0.000 1.775 194 Q HA 0.047 4.387 4.340 0.000 0.000 0.303 194 Q C 1.143 177.142 176.000 -0.001 0.000 0.954 194 Q CA 0.575 56.377 55.803 -0.001 0.000 0.883 194 Q CB 0.054 28.789 28.738 -0.004 0.000 0.916 194 Q HN -0.025 nan 8.270 nan 0.000 0.427 195 R N -0.261 120.238 120.500 -0.002 0.000 2.923 195 R HA 0.191 4.531 4.340 0.000 0.000 0.252 195 R C 0.782 177.083 176.300 0.002 0.000 1.130 195 R CA 0.398 56.498 56.100 -0.000 0.000 1.043 195 R CB 1.161 31.460 30.300 -0.002 0.000 1.205 195 R HN 0.401 nan 8.270 nan 0.000 0.495 196 T N -3.109 111.447 114.554 0.005 0.000 3.023 196 T HA -0.009 4.341 4.350 0.000 0.000 0.249 196 T C 0.277 174.984 174.700 0.011 0.000 1.050 196 T CA -0.013 62.091 62.100 0.008 0.000 1.088 196 T CB -0.116 68.757 68.868 0.008 0.000 0.946 196 T HN 0.681 nan 8.240 nan 0.000 0.480 197 D N 2.661 123.068 120.400 0.012 0.000 2.545 197 D HA 0.316 4.956 4.640 0.000 0.000 0.227 197 D C -0.146 176.165 176.300 0.019 0.000 1.150 197 D CA -0.195 53.816 54.000 0.018 0.000 1.046 197 D CB -0.502 40.309 40.800 0.018 0.000 1.098 197 D HN 0.442 nan 8.370 nan 0.000 0.502 198 L N 0.390 121.626 121.223 0.022 0.000 2.333 198 L HA 0.502 4.842 4.340 0.000 0.000 0.263 198 L C -0.526 176.369 176.870 0.041 0.000 1.014 198 L CA -1.204 53.650 54.840 0.023 0.000 0.820 198 L CB 2.038 44.104 42.059 0.012 0.000 1.352 198 L HN -0.033 nan 8.230 nan 0.000 0.421 199 D N 1.157 121.587 120.400 0.051 0.000 2.492 199 D HA 0.252 4.892 4.640 0.000 0.000 0.248 199 D C -0.727 175.613 176.300 0.066 0.000 1.101 199 D CA -0.375 53.669 54.000 0.074 0.000 0.840 199 D CB 2.364 43.227 40.800 0.104 0.000 1.209 199 D HN 0.239 nan 8.370 nan 0.000 0.524 200 K N 2.686 123.125 120.400 0.065 0.000 2.253 200 K HA 0.316 4.636 4.320 0.000 0.000 0.277 200 K C -0.878 175.767 176.600 0.076 0.000 1.053 200 K CA -0.732 55.589 56.287 0.058 0.000 0.892 200 K CB 0.693 33.219 32.500 0.045 0.000 1.102 200 K HN 0.196 nan 8.250 nan 0.000 0.469 201 L N 6.202 127.470 121.223 0.076 0.000 2.255 201 L HA 0.273 4.613 4.340 0.000 0.000 0.289 201 L C -1.310 175.609 176.870 0.083 0.000 1.046 201 L CA -0.240 54.657 54.840 0.094 0.000 0.816 201 L CB 1.331 43.437 42.059 0.077 0.000 1.197 201 L HN 0.359 nan 8.230 nan 0.000 0.427 202 V N 7.420 127.392 119.914 0.097 0.000 2.284 202 V HA 0.368 4.488 4.120 0.000 0.000 0.274 202 V C 0.313 176.468 176.094 0.102 0.000 1.023 202 V CA -0.450 61.898 62.300 0.080 0.000 0.808 202 V CB 0.796 32.655 31.823 0.060 0.000 1.035 202 V HN 0.576 nan 8.190 nan 0.000 0.445 203 I N 3.672 124.301 120.570 0.098 0.000 2.371 203 I HA 0.308 4.478 4.170 0.000 0.000 0.290 203 I C 0.593 176.762 176.117 0.087 0.000 1.028 203 I CA 0.034 61.402 61.300 0.114 0.000 1.345 203 I CB 1.107 39.160 38.000 0.089 0.000 1.407 203 I HN 0.616 nan 8.210 nan 0.000 0.501 204 E N 8.863 129.117 120.200 0.090 0.000 2.167 204 E HA 0.276 4.626 4.350 0.000 0.000 0.247 204 E C -0.498 176.149 176.600 0.078 0.000 0.961 204 E CA -0.731 55.713 56.400 0.075 0.000 0.797 204 E CB 0.648 30.382 29.700 0.057 0.000 1.182 204 E HN 0.557 nan 8.360 nan 0.000 0.437 205 M N 1.598 121.243 119.600 0.075 0.000 2.235 205 M HA 0.395 4.875 4.480 0.000 0.000 0.351 205 M C -0.341 176.005 176.300 0.076 0.000 1.178 205 M CA -0.100 55.241 55.300 0.068 0.000 1.143 205 M CB 1.167 33.799 32.600 0.053 0.000 1.530 205 M HN 0.184 nan 8.290 nan 0.000 0.461 206 E N 2.249 122.491 120.200 0.070 0.000 2.283 206 E HA 0.359 4.709 4.350 0.000 0.000 0.258 206 E C -1.536 175.097 176.600 0.055 0.000 0.893 206 E CA -0.444 56.003 56.400 0.079 0.000 0.798 206 E CB 1.882 31.635 29.700 0.089 0.000 1.242 206 E HN 0.854 nan 8.360 nan 0.000 0.414 207 T N 2.998 117.577 114.554 0.041 0.000 2.867 207 T HA 0.090 4.440 4.350 0.000 0.000 0.282 207 T C 1.209 175.922 174.700 0.022 0.000 1.000 207 T CA -0.795 61.321 62.100 0.027 0.000 1.042 207 T CB 0.991 69.868 68.868 0.016 0.000 0.973 207 T HN 0.597 nan 8.240 nan 0.000 0.465 208 N N 1.675 120.384 118.700 0.016 0.000 2.348 208 N HA -0.007 4.733 4.740 0.000 0.000 0.185 208 N C 1.286 176.793 175.510 -0.005 0.000 1.019 208 N CA 1.365 54.418 53.050 0.004 0.000 0.880 208 N CB -0.229 38.253 38.487 -0.009 0.000 0.965 208 N HN 0.978 nan 8.380 nan 0.000 0.437 209 G N -1.975 106.822 108.800 -0.005 0.000 2.234 209 G HA2 -0.221 3.739 3.960 0.000 0.000 0.153 209 G HA3 -0.221 3.739 3.960 0.000 0.000 0.153 209 G C 0.809 175.702 174.900 -0.011 0.000 1.013 209 G CA 0.587 45.681 45.100 -0.011 0.000 0.712 209 G HN 0.579 nan 8.290 nan 0.000 0.491 210 T N -1.445 113.105 114.554 -0.006 0.000 2.894 210 T HA 0.447 4.797 4.350 0.000 0.000 0.258 210 T C 0.930 175.632 174.700 0.005 0.000 1.043 210 T CA 1.015 63.114 62.100 -0.002 0.000 1.141 210 T CB 0.460 69.332 68.868 0.007 0.000 0.873 210 T HN 0.258 nan 8.240 nan 0.000 0.449 211 I N 2.536 123.110 120.570 0.008 0.000 2.498 211 I HA 0.438 4.608 4.170 0.000 0.000 0.290 211 I C -1.006 175.112 176.117 0.003 0.000 1.032 211 I CA -1.415 59.889 61.300 0.008 0.000 1.073 211 I CB 1.677 39.686 38.000 0.015 0.000 1.251 211 I HN 0.121 nan 8.210 nan 0.000 0.426 212 D N 7.879 128.278 120.400 -0.001 0.000 2.423 212 D HA 0.079 4.719 4.640 0.000 0.000 0.238 212 D C -1.469 174.830 176.300 -0.002 0.000 1.142 212 D CA -1.243 52.753 54.000 -0.006 0.000 0.884 212 D CB 0.633 41.429 40.800 -0.006 0.000 1.199 212 D HN 0.251 nan 8.370 nan 0.000 0.438 213 P HA -0.153 nan 4.420 nan 0.000 0.216 213 P C 0.970 178.273 177.300 0.005 0.000 1.153 213 P CA 1.310 64.411 63.100 0.002 0.000 0.858 213 P CB 0.291 31.990 31.700 -0.002 0.000 0.789 214 E N -0.239 119.962 120.200 0.002 0.000 2.072 214 E HA -0.185 4.165 4.350 0.000 0.000 0.191 214 E C 1.919 178.522 176.600 0.004 0.000 0.985 214 E CA 0.992 57.394 56.400 0.003 0.000 0.801 214 E CB -0.381 29.320 29.700 0.002 0.000 0.750 214 E HN 0.458 nan 8.360 nan 0.000 0.452 215 E N 0.521 120.722 120.200 0.003 0.000 2.208 215 E HA -0.097 4.253 4.350 0.000 0.000 0.193 215 E C 1.956 178.560 176.600 0.006 0.000 0.988 215 E CA 0.651 57.053 56.400 0.004 0.000 0.828 215 E CB 0.021 29.723 29.700 0.003 0.000 0.763 215 E HN 0.201 nan 8.360 nan 0.000 0.478 216 A N 1.344 124.168 122.820 0.008 0.000 1.855 216 A HA -0.111 4.209 4.320 0.000 0.000 0.213 216 A C 2.165 179.755 177.584 0.009 0.000 1.195 216 A CA 0.726 52.770 52.037 0.010 0.000 0.610 216 A CB -0.360 18.648 19.000 0.014 0.000 0.837 216 A HN 0.213 nan 8.150 nan 0.000 0.444 217 I N -0.217 120.358 120.570 0.009 0.000 2.493 217 I HA -0.139 4.031 4.170 0.000 0.000 0.254 217 I C 2.281 178.400 176.117 0.004 0.000 1.160 217 I CA 1.420 62.724 61.300 0.007 0.000 1.445 217 I CB -0.363 37.642 38.000 0.009 0.000 1.086 217 I HN 0.386 nan 8.210 nan 0.000 0.433 218 R N 0.228 120.731 120.500 0.005 0.000 2.057 218 R HA -0.069 4.271 4.340 0.000 0.000 0.229 218 R C 2.446 178.748 176.300 0.004 0.000 1.136 218 R CA 1.130 57.232 56.100 0.004 0.000 0.952 218 R CB -0.213 30.090 30.300 0.004 0.000 0.848 218 R HN 0.254 nan 8.270 nan 0.000 0.430 219 R N 0.006 120.509 120.500 0.004 0.000 2.120 219 R HA -0.061 4.279 4.340 0.000 0.000 0.234 219 R C 2.248 178.549 176.300 0.003 0.000 1.123 219 R CA 1.230 57.332 56.100 0.003 0.000 0.975 219 R CB -0.253 30.049 30.300 0.003 0.000 0.866 219 R HN 0.272 nan 8.270 nan 0.000 0.446 220 A N 1.241 124.063 122.820 0.003 0.000 1.930 220 A HA -0.023 4.297 4.320 0.000 0.000 0.217 220 A C 2.330 179.913 177.584 -0.001 0.000 1.175 220 A CA 1.426 53.464 52.037 0.001 0.000 0.627 220 A CB -0.456 18.544 19.000 -0.000 0.000 0.815 220 A HN 0.361 nan 8.150 nan 0.000 0.443 221 A N -1.067 121.752 122.820 -0.001 0.000 2.067 221 A HA 0.002 4.322 4.320 0.000 0.000 0.219 221 A C 2.200 179.786 177.584 0.003 0.000 1.158 221 A CA 2.047 54.083 52.037 -0.001 0.000 0.661 221 A CB -0.866 18.134 19.000 0.001 0.000 0.801 221 A HN 0.422 nan 8.150 nan 0.000 0.452 222 T N 0.167 114.723 114.554 0.004 0.000 2.809 222 T HA 0.017 4.367 4.350 0.000 0.000 0.260 222 T C 1.801 176.505 174.700 0.006 0.000 1.039 222 T CA 1.324 63.427 62.100 0.005 0.000 1.141 222 T CB -0.306 68.564 68.868 0.004 0.000 0.869 222 T HN 0.427 nan 8.240 nan 0.000 0.437 223 I N 0.871 121.443 120.570 0.004 0.000 2.252 223 I HA -0.096 4.074 4.170 0.000 0.000 0.245 223 I C 2.331 178.453 176.117 0.009 0.000 1.102 223 I CA 0.774 62.077 61.300 0.004 0.000 1.385 223 I CB -0.368 37.633 38.000 0.002 0.000 1.064 223 I HN 0.154 nan 8.210 nan 0.000 0.414 224 L N 1.501 122.728 121.223 0.008 0.000 2.046 224 L HA -0.130 4.210 4.340 0.000 0.000 0.208 224 L C 2.554 179.437 176.870 0.022 0.000 1.077 224 L CA 2.061 56.907 54.840 0.010 0.000 0.747 224 L CB -0.773 41.284 42.059 -0.003 0.000 0.896 224 L HN 0.180 nan 8.230 nan 0.000 0.432 225 A N -1.065 121.766 122.820 0.019 0.000 2.019 225 A HA -0.247 4.073 4.320 0.000 0.000 0.219 225 A C 2.323 179.930 177.584 0.037 0.000 1.164 225 A CA 1.691 53.745 52.037 0.027 0.000 0.644 225 A CB -0.633 18.380 19.000 0.021 0.000 0.805 225 A HN 0.644 nan 8.150 nan 0.000 0.449 226 E N -0.707 119.510 120.200 0.028 0.000 2.158 226 E HA -0.176 4.174 4.350 0.000 0.000 0.191 226 E C 1.915 178.533 176.600 0.031 0.000 0.982 226 E CA 0.747 57.161 56.400 0.022 0.000 0.823 226 E CB -0.076 29.629 29.700 0.007 0.000 0.766 226 E HN 0.571 nan 8.360 nan 0.000 0.468 227 Q N 0.058 119.885 119.800 0.045 0.000 2.084 227 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 227 Q C 1.972 178.079 176.000 0.179 0.000 0.978 227 Q CA 0.807 56.652 55.803 0.071 0.000 0.844 227 Q CB -0.003 28.779 28.738 0.073 0.000 0.898 227 Q HN 0.348 nan 8.270 nan 0.000 0.426 228 L N 0.556 121.897 121.223 0.198 0.000 2.558 228 L HA 0.000 4.340 4.340 0.000 0.000 0.225 228 L C 1.847 178.901 176.870 0.307 0.000 1.128 228 L CA 0.763 55.796 54.840 0.322 0.000 0.868 228 L CB -0.580 41.557 42.059 0.130 0.000 1.006 228 L HN 0.192 nan 8.230 nan 0.000 0.454 229 E N 0.790 121.084 120.200 0.157 0.000 2.371 229 E HA 0.008 4.358 4.350 0.000 0.000 0.194 229 E C 2.071 178.701 176.600 0.050 0.000 1.012 229 E CA 0.806 57.264 56.400 0.097 0.000 0.860 229 E CB 0.228 29.957 29.700 0.048 0.000 0.811 229 E HN 0.280 nan 8.360 nan 0.000 0.502 230 A N -0.211 122.589 122.820 -0.034 0.000 2.168 230 A HA -0.016 4.304 4.320 0.000 0.000 0.215 230 A C 0.663 178.072 177.584 -0.293 0.000 1.152 230 A CA 0.307 52.217 52.037 -0.211 0.000 0.716 230 A CB -0.571 18.218 19.000 -0.352 0.000 0.794 230 A HN 0.254 nan 8.150 nan 0.000 0.465 231 F N -0.385 119.566 119.950 0.000 0.000 2.954 231 F HA 0.304 4.831 4.527 0.000 0.000 0.300 231 F C 1.022 176.825 175.800 0.004 0.000 1.206 231 F CA -0.106 57.895 58.000 0.002 0.000 1.345 231 F CB 0.159 39.160 39.000 0.001 0.000 1.206 231 F HN -0.021 nan 8.300 nan 0.000 0.537 232 V N -2.036 117.933 119.914 0.092 0.000 3.668 232 V HA 0.055 4.175 4.120 0.000 0.000 0.199 232 V C 0.137 176.252 176.094 0.035 0.000 1.241 232 V CA -0.143 62.198 62.300 0.067 0.000 1.308 232 V CB -0.028 31.826 31.823 0.051 0.000 1.411 232 V HN -0.089 nan 8.190 nan 0.000 0.535 233 D N 4.240 124.646 120.400 0.010 0.000 2.367 233 D HA 0.253 4.893 4.640 0.000 0.000 0.255 233 D C 0.128 176.425 176.300 -0.006 0.000 1.300 233 D CA 0.106 54.106 54.000 0.001 0.000 0.959 233 D CB 0.085 40.880 40.800 -0.009 0.000 1.064 233 D HN 0.196 nan 8.370 nan 0.000 0.509 234 L N 0.762 121.988 121.223 0.006 0.000 2.476 234 L HA 0.590 4.930 4.340 0.000 0.000 0.255 234 L C 0.534 177.402 176.870 -0.003 0.000 1.218 234 L CA -0.397 54.446 54.840 0.004 0.000 0.819 234 L CB 0.002 42.071 42.059 0.016 0.000 1.119 234 L HN 0.459 nan 8.230 nan 0.000 0.485 235 R N 0.000 120.497 120.500 -0.004 0.000 2.786 235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 235 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 235 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535