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 3iyd_1_B 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 Q N 0.076 119.862 119.800 -0.024 0.000 2.302 2 Q HA 0.280 4.620 4.340 0.000 0.000 0.202 2 Q C 1.625 177.617 176.000 -0.015 0.000 0.936 2 Q CA 1.483 57.274 55.803 -0.019 0.000 0.886 2 Q CB 0.028 28.758 28.738 -0.013 0.000 0.986 2 Q HN 0.982 nan 8.270 nan 0.000 0.487 3 G N -0.267 108.527 108.800 -0.010 0.000 3.088 3 G HA2 0.043 4.003 3.960 0.000 0.000 0.212 3 G HA3 0.043 4.003 3.960 0.000 0.000 0.212 3 G C -0.101 174.797 174.900 -0.004 0.000 1.173 3 G CA 0.325 45.423 45.100 -0.004 0.000 0.779 3 G HN 0.203 nan 8.290 nan 0.000 0.540 4 S N -1.541 114.151 115.700 -0.015 0.000 3.578 4 S HA -0.197 4.273 4.470 0.000 0.000 0.449 4 S C 0.834 175.433 174.600 -0.002 0.000 0.853 4 S CA 0.537 58.726 58.200 -0.018 0.000 1.348 4 S CB -1.232 61.960 63.200 -0.012 0.000 0.907 4 S HN 0.831 nan 8.310 nan 0.000 0.627 5 V N 3.222 123.136 119.914 -0.000 0.000 3.484 5 V HA 0.148 4.268 4.120 0.000 0.000 0.252 5 V C 2.034 178.168 176.094 0.066 0.000 1.282 5 V CA 1.873 64.194 62.300 0.036 0.000 1.104 5 V CB 0.480 32.330 31.823 0.045 0.000 0.868 5 V HN 0.940 nan 8.190 nan 0.000 0.457 6 T N 0.137 114.684 114.554 -0.011 0.000 2.590 6 T HA -0.184 4.166 4.350 0.000 0.000 0.257 6 T C 1.074 175.793 174.700 0.032 0.000 1.080 6 T CA 2.038 64.079 62.100 -0.098 0.000 1.180 6 T CB -0.351 68.170 68.868 -0.578 0.000 0.865 6 T HN 0.710 nan 8.240 nan 0.000 0.403 7 E N -0.031 120.115 120.200 -0.090 0.000 2.971 7 E HA -0.190 4.160 4.350 0.000 0.000 0.278 7 E C -0.667 175.992 176.600 0.098 0.000 1.009 7 E CA 0.605 57.012 56.400 0.013 0.000 0.862 7 E CB -2.188 27.560 29.700 0.080 0.000 1.436 7 E HN 0.730 nan 8.360 nan 0.000 0.434 8 F N -2.023 117.915 119.950 -0.020 0.000 2.599 8 F HA 0.656 5.183 4.527 0.000 0.000 0.311 8 F C -0.742 175.012 175.800 -0.076 0.000 1.076 8 F CA -1.732 56.242 58.000 -0.044 0.000 0.937 8 F CB 0.823 39.793 39.000 -0.051 0.000 1.282 8 F HN -0.266 nan 8.300 nan 0.000 0.460 9 L N 3.207 124.483 121.223 0.088 0.000 2.305 9 L HA 0.385 4.726 4.340 0.000 0.000 0.281 9 L C -0.138 176.755 176.870 0.038 0.000 1.085 9 L CA -0.335 54.497 54.840 -0.013 0.000 0.813 9 L CB 1.123 43.177 42.059 -0.009 0.000 1.157 9 L HN 0.742 nan 8.230 nan 0.000 0.436 10 K N 3.758 124.136 120.400 -0.037 0.000 2.235 10 K HA 0.615 4.935 4.320 0.000 0.000 0.266 10 K C -2.589 173.990 176.600 -0.035 0.000 0.980 10 K CA -1.704 54.577 56.287 -0.010 0.000 0.849 10 K CB 0.963 33.453 32.500 -0.016 0.000 1.098 10 K HN 0.271 nan 8.250 nan 0.000 0.445 11 P HA -0.003 nan 4.420 nan 0.000 0.270 11 P C -1.015 176.270 177.300 -0.026 0.000 1.227 11 P CA -0.204 62.874 63.100 -0.036 0.000 0.788 11 P CB 0.453 32.128 31.700 -0.041 0.000 0.926 12 R N -0.147 120.340 120.500 -0.022 0.000 2.634 12 R HA 0.451 4.791 4.340 0.000 0.000 0.263 12 R C -0.980 175.311 176.300 -0.015 0.000 1.060 12 R CA -1.107 54.983 56.100 -0.018 0.000 0.898 12 R CB 0.553 30.841 30.300 -0.019 0.000 1.253 12 R HN 0.264 nan 8.270 nan 0.000 0.461 13 L N 3.200 124.415 121.223 -0.013 0.000 2.426 13 L HA 0.173 4.513 4.340 0.000 0.000 0.271 13 L C 0.028 176.891 176.870 -0.012 0.000 1.169 13 L CA 0.406 55.239 54.840 -0.012 0.000 0.836 13 L CB 1.825 43.877 42.059 -0.012 0.000 1.112 13 L HN 0.823 nan 8.230 nan 0.000 0.465 14 V N 3.666 123.573 119.914 -0.011 0.000 3.141 14 V HA 0.305 4.425 4.120 0.000 0.000 0.225 14 V C -0.264 175.825 176.094 -0.009 0.000 1.352 14 V CA 0.249 62.544 62.300 -0.010 0.000 1.316 14 V CB 1.167 32.985 31.823 -0.009 0.000 1.126 14 V HN 0.898 nan 8.190 nan 0.000 0.493 15 D N -0.363 120.032 120.400 -0.009 0.000 2.738 15 D HA 0.555 5.195 4.640 0.000 0.000 0.237 15 D C -1.313 174.980 176.300 -0.011 0.000 1.123 15 D CA -0.295 53.700 54.000 -0.008 0.000 0.856 15 D CB 1.930 42.726 40.800 -0.006 0.000 1.552 15 D HN 0.201 nan 8.370 nan 0.000 0.480 16 I N 2.165 122.728 120.570 -0.011 0.000 2.495 16 I HA 0.206 4.376 4.170 0.000 0.000 0.277 16 I C 0.114 176.224 176.117 -0.013 0.000 1.045 16 I CA -0.626 60.664 61.300 -0.016 0.000 1.135 16 I CB 1.455 39.444 38.000 -0.017 0.000 1.241 16 I HN 0.308 nan 8.210 nan 0.000 0.469 17 E N 5.794 125.987 120.200 -0.013 0.000 2.161 17 E HA 0.039 4.389 4.350 0.000 0.000 0.263 17 E C -0.500 176.098 176.600 -0.003 0.000 1.185 17 E CA -0.228 56.170 56.400 -0.003 0.000 0.938 17 E CB 0.521 30.223 29.700 0.003 0.000 1.023 17 E HN 0.362 nan 8.360 nan 0.000 0.433 18 Q N 4.138 123.940 119.800 0.005 0.000 2.566 18 Q HA 0.065 4.405 4.340 0.000 0.000 0.221 18 Q C 1.000 177.018 176.000 0.030 0.000 1.195 18 Q CA -0.061 55.748 55.803 0.011 0.000 0.967 18 Q CB 1.174 29.917 28.738 0.008 0.000 1.337 18 Q HN 0.610 nan 8.270 nan 0.000 0.553 19 V N -1.366 118.581 119.914 0.054 0.000 3.129 19 V HA 0.116 4.236 4.120 0.000 0.000 0.259 19 V C 0.720 176.854 176.094 0.068 0.000 1.116 19 V CA 0.646 62.987 62.300 0.069 0.000 1.127 19 V CB 0.242 32.128 31.823 0.106 0.000 0.742 19 V HN 0.300 nan 8.190 nan 0.000 0.474 20 S N -0.846 114.900 115.700 0.076 0.000 2.880 20 S HA 0.495 4.965 4.470 0.000 0.000 0.308 20 S C 0.578 175.207 174.600 0.049 0.000 1.195 20 S CA 0.195 58.434 58.200 0.065 0.000 0.866 20 S CB 1.699 64.953 63.200 0.089 0.000 1.254 20 S HN 0.232 nan 8.310 nan 0.000 0.571 21 S N 0.855 116.581 115.700 0.044 0.000 2.535 21 S HA 0.096 4.566 4.470 0.000 0.000 0.214 21 S C 1.359 175.980 174.600 0.034 0.000 0.980 21 S CA 0.779 58.999 58.200 0.032 0.000 0.907 21 S CB 0.035 63.250 63.200 0.026 0.000 0.790 21 S HN 0.841 nan 8.310 nan 0.000 0.510 22 T N -2.163 112.423 114.554 0.053 0.000 3.057 22 T HA 0.171 4.521 4.350 0.000 0.000 0.254 22 T C 0.270 175.016 174.700 0.078 0.000 0.965 22 T CA -0.174 61.959 62.100 0.055 0.000 0.978 22 T CB -0.128 68.774 68.868 0.057 0.000 1.169 22 T HN 0.337 nan 8.240 nan 0.000 0.489 23 H N 1.355 120.428 119.070 0.005 0.000 2.467 23 H HA 0.775 5.331 4.556 0.000 0.000 0.326 23 H C -0.661 174.670 175.328 0.005 0.000 1.094 23 H CA 0.131 56.182 56.048 0.005 0.000 1.253 23 H CB 1.494 31.259 29.762 0.004 0.000 1.439 23 H HN 0.583 nan 8.280 nan 0.000 0.479 24 A N 4.559 127.098 122.820 -0.467 0.000 2.535 24 A HA 0.585 4.906 4.320 0.000 0.000 0.296 24 A C -1.288 176.097 177.584 -0.331 0.000 1.248 24 A CA -0.820 51.060 52.037 -0.262 0.000 0.686 24 A CB 1.586 20.514 19.000 -0.120 0.000 1.315 24 A HN 0.544 nan 8.150 nan 0.000 0.460 25 K N 0.460 120.772 120.400 -0.147 0.000 2.397 25 K HA 0.612 4.932 4.320 0.000 0.000 0.253 25 K C -1.709 174.852 176.600 -0.064 0.000 0.932 25 K CA -0.446 55.782 56.287 -0.098 0.000 0.795 25 K CB 1.846 34.323 32.500 -0.039 0.000 1.159 25 K HN 0.425 nan 8.250 nan 0.000 0.424 26 V N 2.827 122.709 119.914 -0.054 0.000 2.340 26 V HA 0.213 4.333 4.120 0.000 0.000 0.277 26 V C 0.224 176.305 176.094 -0.020 0.000 1.017 26 V CA -0.823 61.456 62.300 -0.035 0.000 0.820 26 V CB 1.185 32.987 31.823 -0.035 0.000 1.028 26 V HN 0.892 nan 8.190 nan 0.000 0.436 27 T N 2.246 116.791 114.554 -0.015 0.000 2.918 27 T HA 0.773 5.123 4.350 0.000 0.000 0.283 27 T C -0.646 174.049 174.700 -0.009 0.000 1.001 27 T CA -0.689 61.405 62.100 -0.009 0.000 1.041 27 T CB 2.042 70.907 68.868 -0.006 0.000 1.028 27 T HN 0.363 nan 8.240 nan 0.000 0.511 28 L N 1.234 122.453 121.223 -0.006 0.000 2.564 28 L HA 0.406 4.746 4.340 0.000 0.000 0.259 28 L C 0.581 177.447 176.870 -0.006 0.000 1.101 28 L CA -0.232 54.603 54.840 -0.008 0.000 0.900 28 L CB 1.366 43.420 42.059 -0.008 0.000 1.110 28 L HN 0.905 nan 8.230 nan 0.000 0.468 29 E N 3.145 123.341 120.200 -0.006 0.000 2.028 29 E HA 0.118 4.468 4.350 0.000 0.000 0.190 29 E C -1.554 175.043 176.600 -0.005 0.000 0.984 29 E CA 0.689 57.086 56.400 -0.004 0.000 0.800 29 E CB -0.372 29.326 29.700 -0.003 0.000 0.758 29 E HN 0.399 nan 8.360 nan 0.000 0.448 30 P HA 0.060 nan 4.420 nan 0.000 0.263 30 P C -1.048 176.237 177.300 -0.025 0.000 1.276 30 P CA 0.781 63.870 63.100 -0.017 0.000 0.986 30 P CB 0.058 31.743 31.700 -0.025 0.000 1.105 31 L N 2.266 123.484 121.223 -0.008 0.000 2.409 31 L HA 0.551 4.891 4.340 0.000 0.000 0.255 31 L C 0.260 177.159 176.870 0.049 0.000 1.027 31 L CA -0.938 53.907 54.840 0.009 0.000 0.834 31 L CB 2.520 44.597 42.059 0.030 0.000 1.426 31 L HN 0.116 nan 8.230 nan 0.000 0.411 32 E N 0.478 120.761 120.200 0.138 0.000 2.404 32 E HA 0.436 4.786 4.350 0.000 0.000 0.264 32 E C -0.965 175.767 176.600 0.220 0.000 0.946 32 E CA -1.014 55.508 56.400 0.204 0.000 0.806 32 E CB 1.470 31.347 29.700 0.295 0.000 1.334 32 E HN 0.279 nan 8.360 nan 0.000 0.429 33 R N 0.748 121.343 120.500 0.158 0.000 2.605 33 R HA 0.313 4.653 4.340 0.000 0.000 0.271 33 R C 0.686 177.013 176.300 0.046 0.000 1.418 33 R CA 0.561 56.720 56.100 0.098 0.000 1.102 33 R CB -0.512 29.827 30.300 0.065 0.000 1.131 33 R HN 0.866 nan 8.270 nan 0.000 0.554 34 G N 0.986 109.812 108.800 0.044 0.000 3.345 34 G HA2 -0.233 3.727 3.960 0.000 0.000 0.199 34 G HA3 -0.233 3.727 3.960 0.000 0.000 0.199 34 G C 0.542 175.343 174.900 -0.165 0.000 1.057 34 G CA -0.585 44.449 45.100 -0.110 0.000 0.865 34 G HN 0.410 nan 8.290 nan 0.000 0.449 35 F N 2.603 122.549 119.950 -0.008 0.000 2.661 35 F HA 0.252 4.779 4.527 0.000 0.000 0.298 35 F C 2.596 178.372 175.800 -0.040 0.000 1.137 35 F CA 1.224 59.203 58.000 -0.034 0.000 1.454 35 F CB -0.034 38.934 39.000 -0.054 0.000 1.103 35 F HN 0.306 nan 8.300 nan 0.000 0.577 36 G N -0.674 108.185 108.800 0.099 0.000 2.422 36 G HA2 -0.238 3.723 3.960 0.000 0.000 0.218 36 G HA3 -0.238 3.723 3.960 0.000 0.000 0.218 36 G C 1.060 175.842 174.900 -0.196 0.000 1.146 36 G CA 0.875 45.934 45.100 -0.069 0.000 0.769 36 G HN 0.410 nan 8.290 nan 0.000 0.547 37 H N -0.960 118.115 119.070 0.008 0.000 2.592 37 H HA 0.209 4.765 4.556 0.000 0.000 0.265 37 H C 2.592 177.864 175.328 -0.093 0.000 0.955 37 H CA 0.925 56.956 56.048 -0.027 0.000 1.175 37 H CB 0.449 30.211 29.762 0.000 0.000 1.433 37 H HN 0.211 nan 8.280 nan 0.000 0.537 38 T N 0.660 115.227 114.554 0.022 0.000 2.698 38 T HA -0.057 4.293 4.350 0.000 0.000 0.260 38 T C 2.007 176.683 174.700 -0.039 0.000 1.044 38 T CA 0.954 63.039 62.100 -0.026 0.000 1.149 38 T CB -0.193 68.653 68.868 -0.036 0.000 0.864 38 T HN 0.202 nan 8.240 nan 0.000 0.419 39 L N 0.741 121.957 121.223 -0.011 0.000 2.201 39 L HA 0.088 4.428 4.340 0.000 0.000 0.212 39 L C 2.831 179.639 176.870 -0.104 0.000 1.105 39 L CA 0.963 55.784 54.840 -0.032 0.000 0.775 39 L CB -0.710 41.351 42.059 0.003 0.000 0.913 39 L HN 0.356 nan 8.230 nan 0.000 0.440 40 G N -0.532 108.165 108.800 -0.171 0.000 2.598 40 G HA2 -0.159 3.801 3.960 0.000 0.000 0.215 40 G HA3 -0.159 3.801 3.960 0.000 0.000 0.215 40 G C 1.177 175.735 174.900 -0.570 0.000 1.131 40 G CA 0.463 45.349 45.100 -0.357 0.000 0.785 40 G HN 0.493 nan 8.290 nan 0.000 0.539 41 N N -0.650 117.840 118.700 -0.350 0.000 2.257 41 N HA 0.187 4.927 4.740 0.000 0.000 0.200 41 N C 2.096 177.520 175.510 -0.142 0.000 1.163 41 N CA 0.342 53.226 53.050 -0.277 0.000 0.891 41 N CB 0.413 38.783 38.487 -0.195 0.000 1.067 41 N HN 0.223 nan 8.380 nan 0.000 0.497 42 A N 0.544 123.298 122.820 -0.111 0.000 2.119 42 A HA 0.143 4.463 4.320 0.000 0.000 0.216 42 A C 1.686 179.236 177.584 -0.056 0.000 1.152 42 A CA 0.707 52.703 52.037 -0.068 0.000 0.708 42 A CB -0.123 18.846 19.000 -0.052 0.000 0.805 42 A HN 0.155 nan 8.150 nan 0.000 0.460 43 L N -2.142 119.039 121.223 -0.069 0.000 2.672 43 L HA 0.181 4.521 4.340 0.000 0.000 0.236 43 L C 2.353 179.198 176.870 -0.041 0.000 1.092 43 L CA -0.080 54.733 54.840 -0.046 0.000 0.887 43 L CB -0.210 41.825 42.059 -0.040 0.000 1.168 43 L HN 0.238 nan 8.230 nan 0.000 0.502 44 R N 1.913 122.370 120.500 -0.072 0.000 2.120 44 R HA -0.131 4.209 4.340 0.000 0.000 0.234 44 R C 2.093 178.390 176.300 -0.005 0.000 1.123 44 R CA 1.768 57.843 56.100 -0.041 0.000 0.975 44 R CB -0.082 30.163 30.300 -0.092 0.000 0.866 44 R HN 0.314 nan 8.270 nan 0.000 0.446 45 R N 0.185 120.677 120.500 -0.014 0.000 2.319 45 R HA 0.104 4.445 4.340 0.000 0.000 0.204 45 R C 1.682 177.987 176.300 0.009 0.000 0.954 45 R CA 0.791 56.893 56.100 0.004 0.000 1.066 45 R CB -0.560 29.738 30.300 -0.002 0.000 0.991 45 R HN 0.205 nan 8.270 nan 0.000 0.486 46 I N -1.017 119.556 120.570 0.005 0.000 3.443 46 I HA 0.142 4.312 4.170 0.000 0.000 0.277 46 I C 1.641 177.769 176.117 0.018 0.000 1.169 46 I CA 0.072 61.377 61.300 0.010 0.000 1.419 46 I CB 0.259 38.260 38.000 0.002 0.000 1.331 46 I HN 0.062 nan 8.210 nan 0.000 0.458 47 L N 0.651 121.884 121.223 0.016 0.000 2.549 47 L HA 0.035 4.375 4.340 0.000 0.000 0.229 47 L C 1.354 178.243 176.870 0.033 0.000 1.158 47 L CA 1.517 56.370 54.840 0.022 0.000 0.842 47 L CB -0.797 41.272 42.059 0.017 0.000 0.952 47 L HN 0.273 nan 8.230 nan 0.000 0.452 48 L N -2.662 118.583 121.223 0.037 0.000 3.122 48 L HA 0.169 4.509 4.340 0.000 0.000 0.274 48 L C 1.027 177.933 176.870 0.061 0.000 1.222 48 L CA -0.030 54.838 54.840 0.047 0.000 1.028 48 L CB 0.470 42.555 42.059 0.043 0.000 1.386 48 L HN 0.020 nan 8.230 nan 0.000 0.578 49 S N -1.860 113.873 115.700 0.054 0.000 4.471 49 S HA 0.057 4.527 4.470 0.000 0.000 0.191 49 S C 0.751 175.379 174.600 0.045 0.000 1.128 49 S CA -0.233 58.000 58.200 0.055 0.000 1.153 49 S CB 0.604 63.829 63.200 0.041 0.000 1.583 49 S HN 0.081 nan 8.310 nan 0.000 0.590 50 S N 3.013 118.732 115.700 0.032 0.000 4.087 50 S HA 0.467 4.938 4.470 0.000 0.000 0.213 50 S C -0.584 174.033 174.600 0.028 0.000 1.415 50 S CA 0.205 58.419 58.200 0.023 0.000 0.893 50 S CB -0.505 62.704 63.200 0.015 0.000 1.529 50 S HN 0.254 nan 8.310 nan 0.000 0.457 51 M N 3.432 123.056 119.600 0.040 0.000 2.213 51 M HA 0.355 4.835 4.480 0.000 0.000 0.286 51 M C -2.163 174.170 176.300 0.056 0.000 1.008 51 M CA -2.534 52.794 55.300 0.046 0.000 0.937 51 M CB 1.648 34.282 32.600 0.057 0.000 1.600 51 M HN 0.080 nan 8.290 nan 0.000 0.450 52 P HA 0.044 nan 4.420 nan 0.000 0.204 52 P C 0.613 177.965 177.300 0.086 0.000 1.012 52 P CA 1.002 64.130 63.100 0.047 0.000 0.835 52 P CB 0.092 31.811 31.700 0.033 0.000 0.603 53 G N -0.528 108.317 108.800 0.074 0.000 2.749 53 G HA2 -0.062 3.898 3.960 0.000 0.000 0.242 53 G HA3 -0.062 3.898 3.960 0.000 0.000 0.242 53 G C -0.289 174.685 174.900 0.123 0.000 1.364 53 G CA -0.245 44.906 45.100 0.086 0.000 0.888 53 G HN 0.988 nan 8.290 nan 0.000 0.566 54 C N -2.017 117.345 119.300 0.103 0.000 3.284 54 C HA 1.142 5.602 4.460 0.000 0.000 0.338 54 C C 0.184 175.183 174.990 0.015 0.000 1.237 54 C CA 0.141 59.226 59.018 0.111 0.000 1.276 54 C CB 1.101 28.890 27.740 0.081 0.000 1.601 54 C HN 2.876 nan 8.230 nan 0.000 0.494 55 A N 1.016 123.801 122.820 -0.059 0.000 2.515 55 A HA 0.861 5.181 4.320 0.000 0.000 0.299 55 A C -0.975 176.519 177.584 -0.150 0.000 1.179 55 A CA -0.475 51.481 52.037 -0.134 0.000 0.656 55 A CB 0.334 19.214 19.000 -0.199 0.000 1.306 55 A HN 1.885 nan 8.150 nan 0.000 0.459 56 V N 1.360 121.190 119.914 -0.139 0.000 2.637 56 V HA 0.360 4.480 4.120 0.000 0.000 0.296 56 V C 1.448 177.460 176.094 -0.137 0.000 1.046 56 V CA 1.164 63.400 62.300 -0.106 0.000 1.066 56 V CB 0.527 32.303 31.823 -0.078 0.000 0.968 56 V HN 1.263 nan 8.190 nan 0.000 0.483 57 T N 0.800 115.306 114.554 -0.079 0.000 3.125 57 T HA 0.229 4.579 4.350 0.000 0.000 0.252 57 T C 0.275 174.957 174.700 -0.029 0.000 0.981 57 T CA 0.082 62.150 62.100 -0.054 0.000 1.069 57 T CB 0.288 69.172 68.868 0.027 0.000 1.091 57 T HN 0.744 nan 8.240 nan 0.000 0.460 58 E N 0.695 120.884 120.200 -0.019 0.000 2.272 58 E HA 0.653 5.003 4.350 0.000 0.000 0.269 58 E C -1.848 174.738 176.600 -0.022 0.000 0.877 58 E CA -1.211 55.178 56.400 -0.018 0.000 0.755 58 E CB 2.779 32.474 29.700 -0.007 0.000 1.192 58 E HN 0.083 nan 8.360 nan 0.000 0.422 59 V N 2.461 122.359 119.914 -0.027 0.000 2.488 59 V HA 0.171 4.291 4.120 0.000 0.000 0.293 59 V C -0.748 175.330 176.094 -0.028 0.000 1.027 59 V CA -0.804 61.481 62.300 -0.025 0.000 0.862 59 V CB 1.369 33.176 31.823 -0.025 0.000 1.008 59 V HN 0.822 nan 8.190 nan 0.000 0.428 60 E N 5.915 126.101 120.200 -0.022 0.000 2.028 60 E HA 0.559 4.910 4.350 0.000 0.000 0.266 60 E C -0.747 175.841 176.600 -0.021 0.000 0.962 60 E CA -0.472 55.915 56.400 -0.022 0.000 0.784 60 E CB 1.178 30.869 29.700 -0.016 0.000 1.114 60 E HN 0.610 nan 8.360 nan 0.000 0.414 61 I N 2.376 122.932 120.570 -0.024 0.000 2.395 61 I HA 0.074 4.244 4.170 0.000 0.000 0.289 61 I C 0.386 176.491 176.117 -0.019 0.000 1.023 61 I CA -0.794 60.493 61.300 -0.022 0.000 1.350 61 I CB 0.815 38.801 38.000 -0.024 0.000 1.409 61 I HN 0.533 nan 8.210 nan 0.000 0.507 62 D N 4.758 125.148 120.400 -0.016 0.000 2.417 62 D HA 0.253 4.893 4.640 0.000 0.000 0.250 62 D C 0.978 177.269 176.300 -0.014 0.000 1.166 62 D CA 1.245 55.237 54.000 -0.013 0.000 0.881 62 D CB 0.825 41.618 40.800 -0.011 0.000 1.164 62 D HN 0.813 nan 8.370 nan 0.000 0.467 63 G N 2.264 111.056 108.800 -0.014 0.000 2.194 63 G HA2 -0.201 3.760 3.960 0.000 0.000 0.236 63 G HA3 -0.201 3.760 3.960 0.000 0.000 0.236 63 G C 0.110 174.996 174.900 -0.023 0.000 0.987 63 G CA 0.181 45.271 45.100 -0.016 0.000 0.635 63 G HN 0.592 nan 8.290 nan 0.000 0.520 64 V N 2.526 122.425 119.914 -0.026 0.000 2.394 64 V HA 0.579 4.699 4.120 0.000 0.000 0.282 64 V C 1.528 177.602 176.094 -0.034 0.000 1.031 64 V CA 0.007 62.285 62.300 -0.038 0.000 0.881 64 V CB 1.356 33.155 31.823 -0.041 0.000 0.982 64 V HN 0.555 nan 8.190 nan 0.000 0.451 65 L N 1.956 123.156 121.223 -0.038 0.000 2.425 65 L HA 0.572 4.912 4.340 0.000 0.000 0.215 65 L C 0.840 177.731 176.870 0.036 0.000 1.065 65 L CA 0.549 55.385 54.840 -0.007 0.000 0.842 65 L CB 0.032 42.085 42.059 -0.009 0.000 1.033 65 L HN 0.663 nan 8.230 nan 0.000 0.474 66 H N -1.235 117.744 119.070 -0.152 0.000 3.015 66 H HA 0.327 4.884 4.556 0.000 0.000 0.282 66 H C 0.103 175.340 175.328 -0.152 0.000 1.508 66 H CA -0.373 55.590 56.048 -0.142 0.000 1.209 66 H CB 1.351 30.997 29.762 -0.193 0.000 1.869 66 H HN -0.066 nan 8.280 nan 0.000 0.591 67 E N -0.338 119.799 120.200 -0.105 0.000 2.060 67 E HA -0.118 4.232 4.350 0.000 0.000 0.189 67 E C 1.267 177.923 176.600 0.093 0.000 0.974 67 E CA 0.926 57.325 56.400 -0.001 0.000 0.808 67 E CB 0.043 29.748 29.700 0.009 0.000 0.768 67 E HN 0.612 nan 8.360 nan 0.000 0.453 68 Y N 1.031 121.456 120.300 0.209 0.000 2.639 68 Y HA 0.150 4.700 4.550 0.000 0.000 0.297 68 Y C 0.977 176.923 175.900 0.076 0.000 1.151 68 Y CA -0.134 58.034 58.100 0.113 0.000 1.335 68 Y CB -0.213 38.300 38.460 0.089 0.000 0.994 68 Y HN -0.263 nan 8.280 nan 0.000 0.548 69 S N 0.591 116.023 115.700 -0.446 0.000 2.633 69 S HA 0.330 4.800 4.470 0.000 0.000 0.257 69 S C 0.636 175.171 174.600 -0.108 0.000 1.265 69 S CA -0.039 57.962 58.200 -0.332 0.000 0.980 69 S CB 0.601 63.596 63.200 -0.341 0.000 1.017 69 S HN 0.625 nan 8.310 nan 0.000 0.577 70 T N -0.796 113.714 114.554 -0.074 0.000 2.905 70 T HA 0.707 5.057 4.350 0.000 0.000 0.283 70 T C -1.018 173.664 174.700 -0.030 0.000 1.031 70 T CA -0.886 61.196 62.100 -0.031 0.000 1.002 70 T CB 1.374 70.236 68.868 -0.011 0.000 1.200 70 T HN 0.365 nan 8.240 nan 0.000 0.560 71 K N 0.998 121.390 120.400 -0.015 0.000 2.588 71 K HA 0.214 4.534 4.320 0.000 0.000 0.250 71 K C -1.460 175.138 176.600 -0.004 0.000 0.972 71 K CA -0.225 56.055 56.287 -0.012 0.000 0.821 71 K CB 2.281 34.775 32.500 -0.011 0.000 1.249 71 K HN 0.954 nan 8.250 nan 0.000 0.442 72 E N 1.822 122.020 120.200 -0.004 0.000 2.129 72 E HA 0.383 4.733 4.350 0.000 0.000 0.283 72 E C 0.378 176.979 176.600 0.002 0.000 1.080 72 E CA 0.466 56.866 56.400 -0.000 0.000 0.867 72 E CB 0.164 29.864 29.700 -0.001 0.000 1.056 72 E HN 0.870 nan 8.360 nan 0.000 0.404 73 G N 2.806 111.609 108.800 0.005 0.000 2.370 73 G HA2 -0.148 3.813 3.960 0.000 0.000 0.174 73 G HA3 -0.148 3.813 3.960 0.000 0.000 0.174 73 G C -0.290 174.619 174.900 0.016 0.000 1.002 73 G CA -0.079 45.026 45.100 0.008 0.000 0.730 73 G HN 0.734 nan 8.290 nan 0.000 0.497 74 V N -2.487 117.438 119.914 0.019 0.000 2.914 74 V HA 0.788 4.908 4.120 0.000 0.000 0.314 74 V C 0.989 177.100 176.094 0.029 0.000 1.084 74 V CA -0.769 61.551 62.300 0.034 0.000 0.963 74 V CB 1.858 33.701 31.823 0.034 0.000 1.025 74 V HN -0.030 nan 8.190 nan 0.000 0.432 75 Q N 1.382 121.204 119.800 0.038 0.000 2.033 75 Q HA 0.036 4.376 4.340 0.000 0.000 0.196 75 Q C 0.818 176.820 176.000 0.003 0.000 0.970 75 Q CA 1.476 57.284 55.803 0.008 0.000 0.828 75 Q CB -0.106 28.618 28.738 -0.023 0.000 0.895 75 Q HN 1.010 nan 8.270 nan 0.000 0.440 76 E N 2.631 122.839 120.200 0.014 0.000 2.319 76 E HA 0.124 4.474 4.350 0.000 0.000 0.268 76 E C -0.347 176.267 176.600 0.022 0.000 1.050 76 E CA -0.465 55.943 56.400 0.013 0.000 0.878 76 E CB 0.696 30.407 29.700 0.018 0.000 1.066 76 E HN 0.043 nan 8.360 nan 0.000 0.406 77 D N 1.230 121.641 120.400 0.018 0.000 2.369 77 D HA -0.010 4.630 4.640 0.000 0.000 0.241 77 D C 1.355 177.667 176.300 0.020 0.000 1.271 77 D CA -0.430 53.581 54.000 0.019 0.000 0.942 77 D CB 0.512 41.326 40.800 0.023 0.000 1.129 77 D HN 0.528 nan 8.370 nan 0.000 0.476 78 I N -0.637 119.941 120.570 0.013 0.000 2.454 78 I HA -0.232 3.938 4.170 0.000 0.000 0.254 78 I C 2.214 178.340 176.117 0.014 0.000 1.156 78 I CA 0.636 61.939 61.300 0.006 0.000 1.433 78 I CB -0.338 37.655 38.000 -0.012 0.000 1.082 78 I HN 0.269 nan 8.210 nan 0.000 0.432 79 L N 0.434 121.672 121.223 0.027 0.000 2.083 79 L HA -0.198 4.142 4.340 0.000 0.000 0.209 79 L C 2.238 179.125 176.870 0.028 0.000 1.083 79 L CA 1.521 56.381 54.840 0.033 0.000 0.752 79 L CB -0.532 41.553 42.059 0.044 0.000 0.899 79 L HN 0.302 nan 8.230 nan 0.000 0.433 80 E N -0.362 119.855 120.200 0.028 0.000 2.385 80 E HA -0.049 4.301 4.350 0.000 0.000 0.194 80 E C 2.146 178.768 176.600 0.036 0.000 1.013 80 E CA 0.136 56.555 56.400 0.031 0.000 0.866 80 E CB 0.293 30.010 29.700 0.028 0.000 0.832 80 E HN 0.365 nan 8.360 nan 0.000 0.500 81 I N 0.928 121.516 120.570 0.031 0.000 2.315 81 I HA -0.208 3.963 4.170 0.000 0.000 0.248 81 I C 2.085 178.216 176.117 0.024 0.000 1.117 81 I CA 1.395 62.712 61.300 0.028 0.000 1.404 81 I CB -0.620 37.389 38.000 0.015 0.000 1.071 81 I HN 0.188 nan 8.210 nan 0.000 0.419 82 L N -0.368 120.866 121.223 0.018 0.000 2.509 82 L HA -0.012 4.328 4.340 0.000 0.000 0.222 82 L C 2.411 179.297 176.870 0.027 0.000 1.123 82 L CA 0.169 55.018 54.840 0.015 0.000 0.856 82 L CB -0.174 41.885 42.059 0.001 0.000 0.985 82 L HN 0.188 nan 8.230 nan 0.000 0.456 83 L N 1.294 122.537 121.223 0.034 0.000 2.027 83 L HA -0.169 4.172 4.340 0.000 0.000 0.206 83 L C 1.660 178.562 176.870 0.053 0.000 1.074 83 L CA 1.364 56.228 54.840 0.040 0.000 0.745 83 L CB -0.114 41.967 42.059 0.036 0.000 0.898 83 L HN 0.514 nan 8.230 nan 0.000 0.433 84 N N -0.099 118.639 118.700 0.063 0.000 2.484 84 N HA 0.010 4.751 4.740 0.000 0.000 0.245 84 N C 0.371 175.979 175.510 0.165 0.000 1.184 84 N CA 0.256 53.366 53.050 0.100 0.000 0.884 84 N CB -0.117 38.404 38.487 0.056 0.000 1.182 84 N HN 0.415 nan 8.380 nan 0.000 0.493 85 L N -1.465 119.815 121.223 0.096 0.000 2.966 85 L HA 0.319 4.660 4.340 0.000 0.000 0.262 85 L C 1.120 177.996 176.870 0.010 0.000 1.165 85 L CA -0.087 54.789 54.840 0.059 0.000 0.978 85 L CB 0.362 42.438 42.059 0.027 0.000 1.337 85 L HN -0.045 nan 8.230 nan 0.000 0.563 86 K N 0.974 121.393 120.400 0.030 0.000 2.137 86 K HA 0.108 4.428 4.320 0.000 0.000 0.202 86 K C 1.417 178.019 176.600 0.003 0.000 1.052 86 K CA 0.779 57.078 56.287 0.020 0.000 0.961 86 K CB -0.100 32.430 32.500 0.050 0.000 0.741 86 K HN 0.160 nan 8.250 nan 0.000 0.452 87 G N 0.932 109.743 108.800 0.017 0.000 4.198 87 G HA2 0.322 4.282 3.960 0.000 0.000 0.282 87 G HA3 0.322 4.282 3.960 0.000 0.000 0.282 87 G C -1.117 173.717 174.900 -0.110 0.000 1.262 87 G CA -0.294 44.803 45.100 -0.005 0.000 1.473 87 G HN 0.032 nan 8.290 nan 0.000 0.624 88 L N 2.054 123.161 121.223 -0.193 0.000 2.276 88 L HA 0.760 5.100 4.340 0.000 0.000 0.286 88 L C 0.477 177.221 176.870 -0.210 0.000 1.024 88 L CA -1.098 53.517 54.840 -0.375 0.000 0.826 88 L CB 1.036 42.885 42.059 -0.350 0.000 1.211 88 L HN 0.211 nan 8.230 nan 0.000 0.422 89 A N 4.880 127.588 122.820 -0.186 0.000 2.491 89 A HA 0.521 4.841 4.320 0.000 0.000 0.261 89 A C -0.505 177.032 177.584 -0.078 0.000 1.101 89 A CA 0.070 52.051 52.037 -0.092 0.000 0.772 89 A CB 0.284 19.251 19.000 -0.055 0.000 1.043 89 A HN 0.920 nan 8.150 nan 0.000 0.501 90 V N 4.265 124.149 119.914 -0.050 0.000 2.777 90 V HA 0.737 4.857 4.120 0.000 0.000 0.306 90 V C -0.587 175.499 176.094 -0.013 0.000 1.112 90 V CA -0.777 61.502 62.300 -0.035 0.000 0.917 90 V CB 1.843 33.642 31.823 -0.040 0.000 1.018 90 V HN 0.984 nan 8.190 nan 0.000 0.426 91 R N 5.462 125.959 120.500 -0.005 0.000 2.472 91 R HA 0.638 4.978 4.340 0.000 0.000 0.294 91 R C -1.869 174.436 176.300 0.008 0.000 1.243 91 R CA -0.344 55.758 56.100 0.004 0.000 1.023 91 R CB 1.657 31.960 30.300 0.006 0.000 1.157 91 R HN 0.622 nan 8.270 nan 0.000 0.530 92 V N 4.231 124.151 119.914 0.010 0.000 2.509 92 V HA 0.065 4.185 4.120 0.000 0.000 0.284 92 V C 1.244 177.346 176.094 0.013 0.000 1.047 92 V CA -0.400 61.907 62.300 0.012 0.000 0.952 92 V CB 1.616 33.447 31.823 0.014 0.000 0.988 92 V HN 0.753 nan 8.190 nan 0.000 0.469 93 Q N 4.144 123.951 119.800 0.012 0.000 1.889 93 Q HA 0.015 4.356 4.340 0.000 0.000 0.211 93 Q C 1.011 177.018 176.000 0.011 0.000 0.988 93 Q CA 2.020 57.830 55.803 0.012 0.000 0.861 93 Q CB -0.442 28.302 28.738 0.011 0.000 0.922 93 Q HN 0.916 nan 8.270 nan 0.000 0.425 94 G N 0.168 108.974 108.800 0.011 0.000 3.405 94 G HA2 0.493 4.453 3.960 0.000 0.000 0.318 94 G HA3 0.493 4.453 3.960 0.000 0.000 0.318 94 G C -1.521 173.385 174.900 0.010 0.000 1.597 94 G CA -0.444 44.662 45.100 0.010 0.000 1.022 94 G HN 0.149 nan 8.290 nan 0.000 0.506 95 K N 1.519 121.926 120.400 0.012 0.000 2.570 95 K HA 0.226 4.546 4.320 0.000 0.000 0.256 95 K C -0.525 176.083 176.600 0.015 0.000 0.939 95 K CA -0.648 55.646 56.287 0.012 0.000 0.833 95 K CB 1.789 34.295 32.500 0.011 0.000 1.318 95 K HN 0.114 nan 8.250 nan 0.000 0.433 96 D N 2.099 122.506 120.400 0.012 0.000 2.144 96 D HA -0.119 4.521 4.640 0.000 0.000 0.200 96 D C -0.237 176.076 176.300 0.023 0.000 0.978 96 D CA 1.355 55.363 54.000 0.014 0.000 0.833 96 D CB 0.339 41.142 40.800 0.005 0.000 0.961 96 D HN 0.657 nan 8.370 nan 0.000 0.470 97 E N -0.458 119.753 120.200 0.019 0.000 2.291 97 E HA 0.481 4.831 4.350 0.000 0.000 0.276 97 E C -1.420 175.189 176.600 0.016 0.000 0.896 97 E CA -0.816 55.598 56.400 0.023 0.000 0.774 97 E CB 2.443 32.156 29.700 0.022 0.000 1.227 97 E HN -0.144 nan 8.360 nan 0.000 0.413 98 V N 4.740 124.663 119.914 0.015 0.000 2.656 98 V HA 0.555 4.675 4.120 0.000 0.000 0.307 98 V C -1.130 174.967 176.094 0.004 0.000 1.051 98 V CA -0.720 61.585 62.300 0.008 0.000 0.893 98 V CB 1.479 33.307 31.823 0.007 0.000 0.999 98 V HN 0.780 nan 8.190 nan 0.000 0.426 99 I N 7.263 127.833 120.570 0.001 0.000 2.354 99 I HA 0.452 4.622 4.170 0.000 0.000 0.292 99 I C -0.537 175.575 176.117 -0.008 0.000 0.989 99 I CA -0.465 60.834 61.300 -0.003 0.000 1.188 99 I CB 1.550 39.549 38.000 -0.002 0.000 1.342 99 I HN 0.389 nan 8.210 nan 0.000 0.457 100 L N 5.355 126.570 121.223 -0.014 0.000 2.342 100 L HA 0.587 4.927 4.340 0.000 0.000 0.271 100 L C 0.202 177.058 176.870 -0.023 0.000 1.008 100 L CA -0.642 54.185 54.840 -0.022 0.000 0.818 100 L CB 2.232 44.273 42.059 -0.030 0.000 1.296 100 L HN 0.603 nan 8.230 nan 0.000 0.427 101 T N 0.247 114.785 114.554 -0.027 0.000 2.925 101 T HA 0.693 5.044 4.350 0.000 0.000 0.285 101 T C -0.688 173.992 174.700 -0.034 0.000 1.021 101 T CA -0.749 61.336 62.100 -0.025 0.000 1.042 101 T CB 2.116 70.973 68.868 -0.018 0.000 1.037 101 T HN 0.505 nan 8.240 nan 0.000 0.481 102 L N 2.362 123.568 121.223 -0.029 0.000 2.457 102 L HA 0.514 4.854 4.340 0.000 0.000 0.266 102 L C -1.550 175.304 176.870 -0.026 0.000 0.979 102 L CA -0.703 54.117 54.840 -0.033 0.000 0.857 102 L CB 1.168 43.206 42.059 -0.034 0.000 1.213 102 L HN 0.660 nan 8.230 nan 0.000 0.418 103 N N 4.873 123.559 118.700 -0.024 0.000 2.569 103 N HA 0.414 5.154 4.740 0.000 0.000 0.254 103 N C -1.300 174.201 175.510 -0.015 0.000 1.004 103 N CA -0.501 52.539 53.050 -0.016 0.000 0.904 103 N CB 1.600 40.081 38.487 -0.011 0.000 1.165 103 N HN 0.332 nan 8.380 nan 0.000 0.513 104 K N 1.147 121.538 120.400 -0.016 0.000 2.553 104 K HA 0.373 4.693 4.320 0.000 0.000 0.250 104 K C -1.353 175.240 176.600 -0.012 0.000 0.953 104 K CA -0.393 55.886 56.287 -0.014 0.000 0.800 104 K CB 1.226 33.715 32.500 -0.019 0.000 1.243 104 K HN 0.521 nan 8.250 nan 0.000 0.435 105 S N 1.631 117.326 115.700 -0.007 0.000 2.561 105 S HA 0.927 5.397 4.470 0.000 0.000 0.303 105 S C 0.114 174.712 174.600 -0.003 0.000 1.110 105 S CA -0.025 58.171 58.200 -0.005 0.000 1.034 105 S CB 1.738 64.936 63.200 -0.004 0.000 1.010 105 S HN 0.978 nan 8.310 nan 0.000 0.482 106 G N 1.611 110.410 108.800 -0.003 0.000 2.356 106 G HA2 0.338 4.298 3.960 0.000 0.000 0.266 106 G HA3 0.338 4.298 3.960 0.000 0.000 0.266 106 G C -2.149 172.752 174.900 0.001 0.000 1.312 106 G CA -0.756 44.344 45.100 -0.000 0.000 0.922 106 G HN 0.755 nan 8.290 nan 0.000 0.480 107 I N 1.671 122.243 120.570 0.003 0.000 2.362 107 I HA 0.736 4.906 4.170 0.000 0.000 0.289 107 I C 0.583 176.704 176.117 0.007 0.000 0.994 107 I CA 0.552 61.856 61.300 0.007 0.000 1.158 107 I CB 1.337 39.343 38.000 0.009 0.000 1.315 107 I HN 1.739 nan 8.210 nan 0.000 0.451 108 G N 6.140 114.946 108.800 0.010 0.000 2.462 108 G HA2 0.129 4.089 3.960 0.000 0.000 0.424 108 G HA3 0.129 4.089 3.960 0.000 0.000 0.424 108 G C -3.237 171.656 174.900 -0.013 0.000 1.573 108 G CA -1.209 43.895 45.100 0.008 0.000 0.913 108 G HN 0.288 nan 8.290 nan 0.000 0.672 109 P HA 0.234 nan 4.420 nan 0.000 0.257 109 P C 0.736 177.958 177.300 -0.129 0.000 1.189 109 P CA -0.104 62.921 63.100 -0.124 0.000 0.780 109 P CB 1.110 32.753 31.700 -0.094 0.000 0.772 110 V N 5.032 124.860 119.914 -0.142 0.000 2.585 110 V HA 0.128 4.248 4.120 0.000 0.000 0.296 110 V C 0.657 176.690 176.094 -0.101 0.000 1.035 110 V CA 0.672 62.914 62.300 -0.097 0.000 1.084 110 V CB 0.250 32.025 31.823 -0.080 0.000 0.953 110 V HN 0.758 nan 8.190 nan 0.000 0.483 111 T N 4.159 118.678 114.554 -0.058 0.000 2.893 111 T HA 0.663 5.013 4.350 0.000 0.000 0.281 111 T C 1.020 175.715 174.700 -0.008 0.000 1.027 111 T CA -0.139 61.941 62.100 -0.032 0.000 0.953 111 T CB 1.393 70.253 68.868 -0.013 0.000 1.434 111 T HN 1.011 nan 8.240 nan 0.000 0.597 112 A N -0.552 122.282 122.820 0.024 0.000 2.178 112 A HA 0.552 4.872 4.320 0.000 0.000 0.211 112 A C 2.283 179.845 177.584 -0.036 0.000 1.157 112 A CA 0.782 52.825 52.037 0.010 0.000 0.780 112 A CB -1.135 17.888 19.000 0.038 0.000 0.828 112 A HN 1.078 nan 8.150 nan 0.000 0.476 113 A N -0.106 122.700 122.820 -0.023 0.000 2.169 113 A HA 0.039 4.359 4.320 0.000 0.000 0.212 113 A C 1.311 178.833 177.584 -0.103 0.000 1.153 113 A CA 1.223 53.239 52.037 -0.036 0.000 0.756 113 A CB -0.240 18.788 19.000 0.046 0.000 0.813 113 A HN 0.354 nan 8.150 nan 0.000 0.471 114 D N -0.143 120.211 120.400 -0.077 0.000 2.269 114 D HA 0.039 4.679 4.640 0.000 0.000 0.208 114 D C 0.269 176.495 176.300 -0.123 0.000 0.963 114 D CA 0.362 54.318 54.000 -0.074 0.000 0.864 114 D CB -0.188 40.585 40.800 -0.045 0.000 0.936 114 D HN 0.362 nan 8.370 nan 0.000 0.505 115 I N 1.616 122.092 120.570 -0.156 0.000 2.648 115 I HA -0.038 4.132 4.170 0.000 0.000 0.284 115 I C 0.952 176.913 176.117 -0.259 0.000 1.153 115 I CA -0.246 60.959 61.300 -0.158 0.000 1.426 115 I CB 0.293 38.220 38.000 -0.122 0.000 1.381 115 I HN -0.097 nan 8.210 nan 0.000 0.571 116 T N 3.200 117.662 114.554 -0.153 0.000 2.800 116 T HA -0.013 4.337 4.350 0.000 0.000 0.283 116 T C 0.063 174.684 174.700 -0.131 0.000 0.999 116 T CA -0.311 61.722 62.100 -0.112 0.000 1.176 116 T CB -0.620 68.230 68.868 -0.031 0.000 0.973 116 T HN 0.443 nan 8.240 nan 0.000 0.519 117 H N 2.047 121.117 119.070 -0.000 0.000 2.886 117 H HA 0.414 4.970 4.556 0.000 0.000 0.329 117 H C 0.173 175.501 175.328 0.000 0.000 1.044 117 H CA 0.320 56.368 56.048 0.000 0.000 1.456 117 H CB 0.508 30.270 29.762 0.001 0.000 1.464 117 H HN 0.686 nan 8.280 nan 0.000 0.573 118 D N 1.195 121.656 120.400 0.101 0.000 2.649 118 D HA 0.219 4.859 4.640 0.000 0.000 0.249 118 D C 1.108 177.440 176.300 0.054 0.000 1.112 118 D CA -0.683 53.353 54.000 0.059 0.000 0.850 118 D CB 1.382 42.199 40.800 0.028 0.000 1.399 118 D HN 0.639 nan 8.370 nan 0.000 0.503 119 G N 2.389 111.213 108.800 0.040 0.000 2.708 119 G HA2 -0.156 3.804 3.960 0.000 0.000 0.210 119 G HA3 -0.156 3.804 3.960 0.000 0.000 0.210 119 G C 0.884 175.797 174.900 0.023 0.000 1.141 119 G CA 0.315 45.432 45.100 0.029 0.000 0.788 119 G HN 0.501 nan 8.290 nan 0.000 0.531 120 D N -0.667 119.746 120.400 0.022 0.000 2.735 120 D HA -0.003 4.637 4.640 0.000 0.000 0.267 120 D C 1.345 177.655 176.300 0.017 0.000 1.081 120 D CA -0.100 53.910 54.000 0.017 0.000 0.980 120 D CB -0.187 40.621 40.800 0.014 0.000 1.129 120 D HN -0.033 nan 8.370 nan 0.000 0.459 121 V N 1.488 121.411 119.914 0.016 0.000 2.555 121 V HA 0.206 4.326 4.120 0.000 0.000 0.286 121 V C -0.311 175.793 176.094 0.017 0.000 1.044 121 V CA -0.195 62.112 62.300 0.012 0.000 1.026 121 V CB 0.979 32.804 31.823 0.004 0.000 0.981 121 V HN 0.215 nan 8.190 nan 0.000 0.480 122 E N 6.017 126.226 120.200 0.014 0.000 2.166 122 E HA 0.430 4.780 4.350 0.000 0.000 0.275 122 E C -0.912 175.694 176.600 0.010 0.000 0.941 122 E CA -0.750 55.661 56.400 0.018 0.000 0.784 122 E CB 1.380 31.090 29.700 0.017 0.000 1.115 122 E HN 0.768 nan 8.360 nan 0.000 0.399 123 I N 5.765 126.345 120.570 0.017 0.000 2.291 123 I HA 0.077 4.247 4.170 0.000 0.000 0.290 123 I C 1.018 177.141 176.117 0.011 0.000 1.050 123 I CA -0.437 60.867 61.300 0.006 0.000 1.245 123 I CB 1.299 39.303 38.000 0.006 0.000 1.405 123 I HN 0.522 nan 8.210 nan 0.000 0.478 124 V N 4.652 124.566 119.914 0.001 0.000 2.453 124 V HA -0.111 4.009 4.120 0.000 0.000 0.247 124 V C 1.133 177.234 176.094 0.012 0.000 1.048 124 V CA 1.392 63.696 62.300 0.007 0.000 1.049 124 V CB -0.481 31.342 31.823 0.001 0.000 0.672 124 V HN 0.601 nan 8.190 nan 0.000 0.457 125 K N 1.227 121.630 120.400 0.005 0.000 2.484 125 K HA 0.310 4.630 4.320 0.000 0.000 0.226 125 K C -1.903 174.724 176.600 0.046 0.000 1.031 125 K CA -2.319 53.985 56.287 0.028 0.000 1.026 125 K CB 1.312 33.828 32.500 0.027 0.000 1.412 125 K HN 0.087 nan 8.250 nan 0.000 0.492 126 P HA -0.039 nan 4.420 nan 0.000 0.227 126 P C 0.013 177.348 177.300 0.057 0.000 1.161 126 P CA 0.596 63.724 63.100 0.047 0.000 0.788 126 P CB 0.463 32.191 31.700 0.047 0.000 0.822 127 Q N -0.588 119.248 119.800 0.061 0.000 2.239 127 Q HA 0.032 4.372 4.340 0.000 0.000 0.219 127 Q C 0.412 176.449 176.000 0.061 0.000 0.901 127 Q CA 0.077 55.908 55.803 0.047 0.000 0.949 127 Q CB -1.133 27.626 28.738 0.035 0.000 1.038 127 Q HN 0.415 nan 8.270 nan 0.000 0.458 128 H N 0.360 119.422 119.070 -0.013 0.000 2.705 128 H HA 0.241 4.797 4.556 0.000 0.000 0.291 128 H C -0.795 174.512 175.328 -0.036 0.000 1.085 128 H CA -0.487 55.551 56.048 -0.017 0.000 1.357 128 H CB 0.500 30.252 29.762 -0.015 0.000 1.419 128 H HN -0.069 nan 8.280 nan 0.000 0.462 129 V N 8.356 128.045 119.914 -0.376 0.000 2.583 129 V HA 0.022 4.142 4.120 0.000 0.000 0.287 129 V C 1.656 177.513 176.094 -0.394 0.000 1.051 129 V CA 0.101 62.210 62.300 -0.319 0.000 1.010 129 V CB 1.095 32.762 31.823 -0.260 0.000 0.988 129 V HN 0.821 nan 8.190 nan 0.000 0.478 130 I N 0.024 120.451 120.570 -0.238 0.000 4.433 130 I HA 0.397 4.567 4.170 0.000 0.000 0.322 130 I C 0.466 176.498 176.117 -0.141 0.000 1.284 130 I CA 0.208 61.437 61.300 -0.119 0.000 1.269 130 I CB 0.694 38.700 38.000 0.009 0.000 1.219 130 I HN 0.506 nan 8.210 nan 0.000 0.436 131 C N 0.442 119.579 119.300 -0.273 0.000 3.236 131 C HA 0.670 5.130 4.460 0.000 0.000 0.312 131 C C -1.068 173.620 174.990 -0.504 0.000 1.374 131 C CA -0.463 58.418 59.018 -0.228 0.000 1.455 131 C CB 1.706 29.387 27.740 -0.099 0.000 1.834 131 C HN 0.411 nan 8.230 nan 0.000 0.460 132 H N 0.632 119.689 119.070 -0.021 0.000 2.934 132 H HA 0.565 5.121 4.556 0.000 0.000 0.340 132 H C -0.532 174.787 175.328 -0.014 0.000 1.008 132 H CA -0.610 55.426 56.048 -0.020 0.000 1.317 132 H CB 0.752 30.501 29.762 -0.021 0.000 1.670 132 H HN 0.261 nan 8.280 nan 0.000 0.516 133 L N 0.759 122.028 121.223 0.077 0.000 2.490 133 L HA 0.317 4.658 4.340 0.000 0.000 0.245 133 L C 1.524 178.422 176.870 0.048 0.000 1.185 133 L CA 0.350 55.217 54.840 0.044 0.000 0.813 133 L CB 1.136 43.206 42.059 0.019 0.000 1.233 133 L HN 0.812 nan 8.230 nan 0.000 0.489 134 T N -2.476 112.094 114.554 0.028 0.000 3.254 134 T HA 0.114 4.464 4.350 0.000 0.000 0.267 134 T C -0.177 174.531 174.700 0.013 0.000 0.946 134 T CA 0.356 62.468 62.100 0.020 0.000 0.991 134 T CB 0.206 69.083 68.868 0.016 0.000 1.205 134 T HN 0.779 nan 8.240 nan 0.000 0.494 135 D N -0.277 120.129 120.400 0.011 0.000 2.958 135 D HA 0.363 5.003 4.640 0.000 0.000 0.306 135 D C 0.811 177.115 176.300 0.006 0.000 1.226 135 D CA -0.468 53.536 54.000 0.007 0.000 1.032 135 D CB 0.144 40.947 40.800 0.005 0.000 1.400 135 D HN -0.087 nan 8.370 nan 0.000 0.587 136 E N 0.189 120.391 120.200 0.004 0.000 2.047 136 E HA -0.155 4.195 4.350 0.000 0.000 0.191 136 E C 1.457 178.058 176.600 0.002 0.000 0.987 136 E CA 0.858 57.260 56.400 0.003 0.000 0.799 136 E CB -0.452 29.249 29.700 0.003 0.000 0.752 136 E HN 0.609 nan 8.360 nan 0.000 0.449 137 N N 0.736 119.437 118.700 0.002 0.000 2.364 137 N HA -0.085 4.655 4.740 0.000 0.000 0.183 137 N C 0.217 175.728 175.510 0.001 0.000 1.022 137 N CA 0.271 53.322 53.050 0.001 0.000 0.883 137 N CB 0.103 38.591 38.487 0.001 0.000 0.965 137 N HN -0.030 nan 8.380 nan 0.000 0.438 138 A N 1.103 123.924 122.820 0.003 0.000 2.515 138 A HA 0.234 4.554 4.320 0.000 0.000 0.263 138 A C -0.283 177.301 177.584 0.000 0.000 1.096 138 A CA 0.185 52.224 52.037 0.003 0.000 0.769 138 A CB -0.047 18.957 19.000 0.008 0.000 1.040 138 A HN 0.353 nan 8.150 nan 0.000 0.505 139 S N 3.472 119.170 115.700 -0.002 0.000 2.626 139 S HA 0.571 5.041 4.470 0.000 0.000 0.275 139 S C -0.520 174.075 174.600 -0.009 0.000 1.175 139 S CA -0.782 57.415 58.200 -0.006 0.000 0.982 139 S CB 0.948 64.145 63.200 -0.005 0.000 1.093 139 S HN 1.309 nan 8.310 nan 0.000 0.472 140 I N -0.254 120.309 120.570 -0.013 0.000 2.676 140 I HA 0.909 5.079 4.170 0.000 0.000 0.309 140 I C -0.429 175.678 176.117 -0.017 0.000 0.990 140 I CA -0.720 60.571 61.300 -0.016 0.000 1.168 140 I CB 1.355 39.342 38.000 -0.021 0.000 1.343 140 I HN 0.818 nan 8.210 nan 0.000 0.482 141 S N 7.262 122.952 115.700 -0.017 0.000 2.382 141 S HA 0.578 5.048 4.470 0.000 0.000 0.228 141 S C -0.774 173.816 174.600 -0.017 0.000 0.996 141 S CA -0.768 57.423 58.200 -0.016 0.000 1.094 141 S CB 0.262 63.455 63.200 -0.013 0.000 1.209 141 S HN 0.778 nan 8.310 nan 0.000 0.420 142 M N 2.803 122.392 119.600 -0.019 0.000 2.644 142 M HA 0.722 5.202 4.480 0.000 0.000 0.304 142 M C -0.969 175.320 176.300 -0.019 0.000 1.215 142 M CA -0.837 54.452 55.300 -0.018 0.000 0.871 142 M CB 1.262 33.850 32.600 -0.020 0.000 1.740 142 M HN 0.316 nan 8.290 nan 0.000 0.464 143 R N 2.281 122.771 120.500 -0.017 0.000 2.937 143 R HA 0.495 4.835 4.340 0.000 0.000 0.264 143 R C -0.375 175.915 176.300 -0.016 0.000 1.334 143 R CA -0.442 55.648 56.100 -0.016 0.000 1.516 143 R CB -0.343 29.950 30.300 -0.012 0.000 1.187 143 R HN 0.945 nan 8.270 nan 0.000 0.609 144 I N 1.247 121.805 120.570 -0.020 0.000 2.752 144 I HA -0.001 4.169 4.170 0.000 0.000 0.287 144 I C -0.017 176.089 176.117 -0.018 0.000 1.188 144 I CA 0.479 61.766 61.300 -0.021 0.000 1.427 144 I CB 0.512 38.498 38.000 -0.024 0.000 1.365 144 I HN 0.266 nan 8.210 nan 0.000 0.585 145 K N 6.327 126.717 120.400 -0.016 0.000 2.427 145 K HA 0.598 4.918 4.320 0.000 0.000 0.252 145 K C -1.946 174.649 176.600 -0.007 0.000 0.931 145 K CA -0.710 55.572 56.287 -0.008 0.000 0.793 145 K CB 2.054 34.554 32.500 -0.000 0.000 1.211 145 K HN 0.459 nan 8.250 nan 0.000 0.426 146 V N 4.896 124.810 119.914 -0.001 0.000 2.487 146 V HA 0.355 4.475 4.120 0.000 0.000 0.298 146 V C -0.655 175.462 176.094 0.038 0.000 1.028 146 V CA -0.604 61.700 62.300 0.005 0.000 0.860 146 V CB 1.423 33.240 31.823 -0.010 0.000 0.991 146 V HN 0.922 nan 8.190 nan 0.000 0.427 147 Q N 3.854 123.704 119.800 0.083 0.000 2.683 147 Q HA 0.831 5.171 4.340 0.000 0.000 0.302 147 Q C -0.978 175.146 176.000 0.207 0.000 1.042 147 Q CA -1.268 54.604 55.803 0.115 0.000 0.773 147 Q CB 2.127 30.927 28.738 0.104 0.000 1.508 147 Q HN 0.430 nan 8.270 nan 0.000 0.459 148 R N -0.866 119.716 120.500 0.138 0.000 2.531 148 R HA 0.837 5.178 4.340 0.000 0.000 0.260 148 R C 0.093 176.343 176.300 -0.084 0.000 1.144 148 R CA 0.632 56.805 56.100 0.120 0.000 1.171 148 R CB 1.027 31.347 30.300 0.033 0.000 1.199 148 R HN 0.898 nan 8.270 nan 0.000 0.594 149 G N -0.949 107.671 108.800 -0.299 0.000 2.696 149 G HA2 0.442 4.402 3.960 0.000 0.000 0.151 149 G HA3 0.442 4.402 3.960 0.000 0.000 0.151 149 G C -1.597 173.069 174.900 -0.390 0.000 1.197 149 G CA -0.453 44.164 45.100 -0.804 0.000 1.053 149 G HN 0.347 nan 8.290 nan 0.000 0.546 150 R N -0.334 119.943 120.500 -0.372 0.000 3.009 150 R HA 0.572 4.912 4.340 0.000 0.000 0.278 150 R C 0.177 176.471 176.300 -0.009 0.000 1.515 150 R CA 1.248 57.280 56.100 -0.113 0.000 1.055 150 R CB 0.504 30.743 30.300 -0.101 0.000 1.345 150 R HN 2.417 nan 8.270 nan 0.000 0.421 151 G N 2.227 111.085 108.800 0.096 0.000 2.508 151 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 151 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 151 G C -1.762 173.318 174.900 0.300 0.000 1.287 151 G CA -0.057 45.142 45.100 0.165 0.000 0.916 151 G HN 0.681 nan 8.290 nan 0.000 0.574 152 Y N 0.451 120.831 120.300 0.133 0.000 2.361 152 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 152 Y C 0.043 176.015 175.900 0.120 0.000 0.965 152 Y CA -0.383 57.797 58.100 0.134 0.000 1.091 152 Y CB 2.097 40.602 38.460 0.074 0.000 1.182 152 Y HN 1.300 nan 8.280 nan 0.000 0.450 153 V N 5.159 124.779 119.914 -0.490 0.000 2.462 153 V HA 0.614 4.734 4.120 0.000 0.000 0.288 153 V C -2.955 172.813 176.094 -0.543 0.000 1.020 153 V CA -2.368 59.708 62.300 -0.373 0.000 0.857 153 V CB 1.039 32.821 31.823 -0.068 0.000 1.013 153 V HN 0.637 nan 8.190 nan 0.000 0.431 154 P HA 0.264 nan 4.420 nan 0.000 0.270 154 P C 0.879 178.097 177.300 -0.138 0.000 1.227 154 P CA 0.334 63.265 63.100 -0.281 0.000 0.788 154 P CB 0.904 32.560 31.700 -0.073 0.000 0.926 155 A N 0.707 123.481 122.820 -0.078 0.000 2.235 155 A HA -0.037 4.283 4.320 0.000 0.000 0.208 155 A C 2.091 179.668 177.584 -0.011 0.000 1.172 155 A CA 1.336 53.349 52.037 -0.040 0.000 0.786 155 A CB -1.043 17.939 19.000 -0.029 0.000 0.804 155 A HN 0.487 nan 8.150 nan 0.000 0.479 156 S N -0.703 114.993 115.700 -0.006 0.000 2.503 156 S HA -0.056 4.414 4.470 0.000 0.000 0.217 156 S C 1.899 176.505 174.600 0.010 0.000 0.999 156 S CA 1.537 59.743 58.200 0.011 0.000 0.914 156 S CB -0.240 62.972 63.200 0.019 0.000 0.782 156 S HN 0.766 nan 8.310 nan 0.000 0.520 157 T N -0.145 114.410 114.554 0.000 0.000 3.023 157 T HA 0.141 4.491 4.350 0.000 0.000 0.249 157 T C 1.491 176.200 174.700 0.015 0.000 1.050 157 T CA -0.106 61.998 62.100 0.008 0.000 1.088 157 T CB -0.311 68.557 68.868 0.001 0.000 0.946 157 T HN 0.509 nan 8.240 nan 0.000 0.480 158 R N 0.927 121.431 120.500 0.006 0.000 2.449 158 R HA 0.519 4.859 4.340 0.000 0.000 0.262 158 R C 0.313 176.637 176.300 0.040 0.000 1.006 158 R CA -0.324 55.788 56.100 0.020 0.000 1.104 158 R CB -0.449 29.858 30.300 0.011 0.000 1.206 158 R HN 0.454 nan 8.270 nan 0.000 0.538 159 I N 0.327 120.926 120.570 0.048 0.000 2.493 159 I HA 0.223 4.393 4.170 0.000 0.000 0.298 159 I C -0.125 176.057 176.117 0.107 0.000 0.998 159 I CA -0.810 60.532 61.300 0.069 0.000 1.137 159 I CB 1.832 39.861 38.000 0.049 0.000 1.310 159 I HN 0.175 nan 8.210 nan 0.000 0.445 160 H N 4.138 123.224 119.070 0.027 0.000 2.451 160 H HA 0.416 4.972 4.556 0.000 0.000 0.240 160 H C 0.262 175.611 175.328 0.035 0.000 1.071 160 H CA 0.773 56.837 56.048 0.026 0.000 1.477 160 H CB 0.751 30.526 29.762 0.022 0.000 1.376 160 H HN 0.557 nan 8.280 nan 0.000 0.549 161 S N -1.508 114.309 115.700 0.194 0.000 3.331 161 S HA 0.182 4.653 4.470 0.000 0.000 0.316 161 S C -0.233 174.463 174.600 0.159 0.000 1.104 161 S CA -0.002 58.267 58.200 0.116 0.000 0.977 161 S CB 0.822 64.119 63.200 0.162 0.000 1.370 161 S HN 0.548 nan 8.310 nan 0.000 0.731 162 E N 0.546 120.830 120.200 0.141 0.000 2.489 162 E HA 0.290 4.640 4.350 0.000 0.000 0.193 162 E C -0.239 176.441 176.600 0.134 0.000 1.057 162 E CA 0.284 56.783 56.400 0.166 0.000 0.866 162 E CB -0.078 29.692 29.700 0.117 0.000 0.916 162 E HN 0.423 nan 8.360 nan 0.000 0.500 163 E N 0.165 120.439 120.200 0.123 0.000 2.183 163 E HA 0.464 4.814 4.350 0.000 0.000 0.271 163 E C -0.917 175.724 176.600 0.068 0.000 0.919 163 E CA -0.655 55.796 56.400 0.085 0.000 0.781 163 E CB 1.386 31.129 29.700 0.071 0.000 1.140 163 E HN 0.022 nan 8.360 nan 0.000 0.402 164 D N 0.228 120.654 120.400 0.042 0.000 3.145 164 D HA -0.021 4.619 4.640 0.000 0.000 0.345 164 D C 0.276 176.584 176.300 0.012 0.000 1.391 164 D CA -0.525 53.489 54.000 0.023 0.000 0.930 164 D CB 0.642 41.461 40.800 0.031 0.000 1.451 164 D HN 0.397 nan 8.370 nan 0.000 0.555 165 E N -0.208 119.996 120.200 0.007 0.000 2.204 165 E HA -0.105 4.245 4.350 0.000 0.000 0.195 165 E C 0.348 176.953 176.600 0.007 0.000 0.990 165 E CA 0.805 57.208 56.400 0.004 0.000 0.821 165 E CB 0.304 30.005 29.700 0.002 0.000 0.750 165 E HN 0.176 nan 8.360 nan 0.000 0.477 166 R N -0.591 119.916 120.500 0.011 0.000 3.033 166 R HA 0.143 4.483 4.340 0.000 0.000 0.236 166 R C -2.516 173.793 176.300 0.016 0.000 1.774 166 R CA -1.118 54.989 56.100 0.011 0.000 1.401 166 R CB 0.812 31.116 30.300 0.006 0.000 1.539 166 R HN -0.034 nan 8.270 nan 0.000 0.618 167 P HA -0.171 nan 4.420 nan 0.000 0.208 167 P C 0.513 177.837 177.300 0.040 0.000 1.189 167 P CA 1.073 64.200 63.100 0.046 0.000 0.931 167 P CB -0.079 31.658 31.700 0.061 0.000 0.783 168 I N -2.926 117.667 120.570 0.038 0.000 2.742 168 I HA 0.281 4.451 4.170 0.000 0.000 0.287 168 I C 1.279 177.402 176.117 0.010 0.000 1.186 168 I CA 0.477 61.794 61.300 0.029 0.000 1.417 168 I CB -0.588 37.426 38.000 0.024 0.000 1.377 168 I HN 0.387 nan 8.210 nan 0.000 0.556 169 G N 5.892 114.691 108.800 -0.001 0.000 2.850 169 G HA2 -0.254 3.706 3.960 0.000 0.000 0.207 169 G HA3 -0.254 3.706 3.960 0.000 0.000 0.207 169 G C 0.471 175.355 174.900 -0.028 0.000 1.302 169 G CA -0.037 45.054 45.100 -0.014 0.000 0.832 169 G HN 1.064 nan 8.290 nan 0.000 0.543 170 R N 1.051 121.535 120.500 -0.026 0.000 2.756 170 R HA 0.531 4.871 4.340 0.000 0.000 0.264 170 R C -0.508 175.750 176.300 -0.071 0.000 1.026 170 R CA 0.244 56.321 56.100 -0.037 0.000 1.121 170 R CB 0.280 30.565 30.300 -0.025 0.000 0.999 170 R HN 0.436 nan 8.270 nan 0.000 0.449 171 L N 3.207 124.388 121.223 -0.069 0.000 2.518 171 L HA 0.269 4.609 4.340 0.000 0.000 0.262 171 L C -1.033 175.794 176.870 -0.072 0.000 0.982 171 L CA -1.111 53.672 54.840 -0.094 0.000 0.873 171 L CB 1.649 43.663 42.059 -0.076 0.000 1.198 171 L HN 0.532 nan 8.230 nan 0.000 0.427 172 L N 3.540 124.716 121.223 -0.079 0.000 2.559 172 L HA 0.182 4.522 4.340 0.000 0.000 0.274 172 L C 0.125 176.969 176.870 -0.043 0.000 1.205 172 L CA 0.824 55.634 54.840 -0.050 0.000 0.907 172 L CB 0.724 42.760 42.059 -0.038 0.000 1.153 172 L HN 0.335 nan 8.230 nan 0.000 0.490 173 V N 2.915 122.803 119.914 -0.042 0.000 2.925 173 V HA 0.422 4.542 4.120 0.000 0.000 0.311 173 V C -0.933 175.124 176.094 -0.062 0.000 1.104 173 V CA -0.957 61.319 62.300 -0.040 0.000 0.954 173 V CB 2.314 34.116 31.823 -0.035 0.000 1.022 173 V HN 0.720 nan 8.190 nan 0.000 0.427 174 D N 4.412 124.783 120.400 -0.049 0.000 2.520 174 D HA 0.318 4.958 4.640 0.000 0.000 0.243 174 D C 0.202 176.423 176.300 -0.132 0.000 1.160 174 D CA 0.930 54.882 54.000 -0.081 0.000 0.877 174 D CB 1.151 41.964 40.800 0.022 0.000 1.150 174 D HN 0.872 nan 8.370 nan 0.000 0.494 175 A N 2.795 125.459 122.820 -0.260 0.000 2.256 175 A HA 0.374 4.694 4.320 0.000 0.000 0.317 175 A C -0.070 177.247 177.584 -0.445 0.000 1.318 175 A CA -0.732 51.034 52.037 -0.451 0.000 0.894 175 A CB 0.468 19.051 19.000 -0.694 0.000 1.165 175 A HN 0.670 nan 8.150 nan 0.000 0.525 176 C N 3.992 123.154 119.300 -0.231 0.000 2.379 176 C HA 0.270 4.730 4.460 0.000 0.000 0.476 176 C C 1.035 175.995 174.990 -0.050 0.000 1.068 176 C CA -0.476 58.563 59.018 0.034 0.000 1.406 176 C CB -2.656 25.152 27.740 0.112 0.000 1.496 176 C HN 0.922 nan 8.230 nan 0.000 0.551 177 Y N 1.924 122.277 120.300 0.088 0.000 2.070 177 Y HA -0.150 4.401 4.550 0.000 0.000 0.280 177 Y C 2.112 178.046 175.900 0.057 0.000 1.148 177 Y CA 1.544 59.676 58.100 0.053 0.000 1.125 177 Y CB -0.838 37.643 38.460 0.035 0.000 0.975 177 Y HN 0.556 nan 8.280 nan 0.000 0.492 178 S N 1.943 117.793 115.700 0.250 0.000 2.546 178 S HA 0.003 4.473 4.470 0.000 0.000 0.290 178 S C -1.979 172.681 174.600 0.100 0.000 1.262 178 S CA -1.067 57.224 58.200 0.152 0.000 1.083 178 S CB 0.811 64.097 63.200 0.143 0.000 0.859 178 S HN 0.060 nan 8.310 nan 0.000 0.495 179 P HA -0.069 nan 4.420 nan 0.000 0.216 179 P C 0.191 177.513 177.300 0.037 0.000 1.153 179 P CA 0.601 63.729 63.100 0.047 0.000 0.858 179 P CB -0.076 31.647 31.700 0.039 0.000 0.789 180 V N 0.825 120.761 119.914 0.037 0.000 2.637 180 V HA -0.021 4.099 4.120 0.000 0.000 0.296 180 V C 1.826 177.928 176.094 0.013 0.000 1.046 180 V CA 0.464 62.779 62.300 0.026 0.000 1.066 180 V CB 0.834 32.672 31.823 0.025 0.000 0.968 180 V HN 0.109 nan 8.190 nan 0.000 0.483 181 E N 3.556 123.756 120.200 0.000 0.000 2.127 181 E HA 0.071 4.421 4.350 0.000 0.000 0.191 181 E C 0.384 176.953 176.600 -0.052 0.000 0.964 181 E CA 0.184 56.561 56.400 -0.037 0.000 0.832 181 E CB 0.503 30.186 29.700 -0.028 0.000 0.790 181 E HN 0.801 nan 8.360 nan 0.000 0.465 182 R N -0.205 120.286 120.500 -0.015 0.000 2.629 182 R HA 0.457 4.797 4.340 0.000 0.000 0.266 182 R C -1.482 174.832 176.300 0.022 0.000 1.051 182 R CA -0.611 55.484 56.100 -0.008 0.000 0.895 182 R CB 0.812 31.102 30.300 -0.017 0.000 1.246 182 R HN -0.110 nan 8.270 nan 0.000 0.459 183 I N 1.326 121.917 120.570 0.035 0.000 2.499 183 I HA 0.763 4.933 4.170 0.000 0.000 0.288 183 I C -0.674 175.498 176.117 0.092 0.000 1.048 183 I CA -0.764 60.574 61.300 0.062 0.000 1.062 183 I CB 1.603 39.643 38.000 0.066 0.000 1.238 183 I HN 0.970 nan 8.210 nan 0.000 0.426 184 A N 6.947 129.822 122.820 0.093 0.000 2.386 184 A HA 0.849 5.169 4.320 0.000 0.000 0.311 184 A C -1.569 176.094 177.584 0.133 0.000 1.068 184 A CA -0.490 51.592 52.037 0.076 0.000 0.743 184 A CB 1.594 20.596 19.000 0.003 0.000 1.258 184 A HN 0.638 nan 8.150 nan 0.000 0.429 185 Y N 0.580 120.883 120.300 0.005 0.000 2.406 185 Y HA 0.792 5.342 4.550 0.000 0.000 0.340 185 Y C -1.041 174.857 175.900 -0.004 0.000 0.975 185 Y CA -1.489 56.609 58.100 -0.004 0.000 1.056 185 Y CB 1.587 40.042 38.460 -0.007 0.000 1.210 185 Y HN 0.433 nan 8.280 nan 0.000 0.448 186 N N 3.525 122.231 118.700 0.010 0.000 2.399 186 N HA 0.203 4.943 4.740 0.000 0.000 0.284 186 N C 0.335 175.848 175.510 0.005 0.000 1.025 186 N CA -0.658 52.367 53.050 -0.043 0.000 0.885 186 N CB 2.469 40.930 38.487 -0.045 0.000 1.339 186 N HN 0.753 nan 8.380 nan 0.000 0.487 187 V N 2.494 122.405 119.914 -0.004 0.000 2.216 187 V HA -0.107 4.013 4.120 0.000 0.000 0.243 187 V C 0.014 176.100 176.094 -0.013 0.000 1.044 187 V CA 1.656 63.926 62.300 -0.049 0.000 0.995 187 V CB -0.665 31.116 31.823 -0.069 0.000 0.633 187 V HN 0.929 nan 8.190 nan 0.000 0.446 188 E N 0.369 120.575 120.200 0.009 0.000 2.966 188 E HA -0.209 4.141 4.350 0.000 0.000 0.153 188 E C 0.120 176.728 176.600 0.013 0.000 1.949 188 E CA 0.146 56.552 56.400 0.011 0.000 0.672 188 E CB -1.333 28.369 29.700 0.004 0.000 1.072 188 E HN 0.951 nan 8.360 nan 0.000 0.344 189 A N 2.440 125.274 122.820 0.023 0.000 2.500 189 A HA 0.382 4.703 4.320 0.000 0.000 0.285 189 A C 0.855 178.450 177.584 0.018 0.000 1.183 189 A CA 0.640 52.692 52.037 0.024 0.000 0.851 189 A CB 0.093 19.112 19.000 0.032 0.000 1.091 189 A HN 0.656 nan 8.150 nan 0.000 0.521 190 A N 3.458 126.287 122.820 0.014 0.000 2.462 190 A HA 0.508 4.828 4.320 0.000 0.000 0.243 190 A C 0.539 178.131 177.584 0.013 0.000 1.076 190 A CA -0.222 51.822 52.037 0.012 0.000 0.773 190 A CB 0.104 19.110 19.000 0.010 0.000 1.010 190 A HN 0.739 nan 8.150 nan 0.000 0.493 191 R N 1.916 122.423 120.500 0.011 0.000 2.937 191 R HA 0.367 4.707 4.340 0.000 0.000 0.264 191 R C -0.207 176.099 176.300 0.009 0.000 1.334 191 R CA -0.290 55.816 56.100 0.011 0.000 1.516 191 R CB 0.456 30.762 30.300 0.010 0.000 1.187 191 R HN 0.498 nan 8.270 nan 0.000 0.609 192 V N 1.328 121.248 119.914 0.010 0.000 3.376 192 V HA -0.045 4.075 4.120 0.000 0.000 0.303 192 V C 1.148 177.246 176.094 0.008 0.000 1.100 192 V CA 0.143 62.448 62.300 0.008 0.000 1.126 192 V CB 0.912 32.740 31.823 0.008 0.000 1.085 192 V HN 0.688 nan 8.190 nan 0.000 0.480 193 E N 1.577 121.781 120.200 0.007 0.000 2.333 193 E HA -0.131 4.219 4.350 0.000 0.000 0.198 193 E C 1.028 177.632 176.600 0.007 0.000 1.007 193 E CA 0.968 57.371 56.400 0.006 0.000 0.845 193 E CB 0.046 29.749 29.700 0.005 0.000 0.766 193 E HN 0.799 nan 8.360 nan 0.000 0.507 194 Q N -0.181 119.623 119.800 0.007 0.000 2.489 194 Q HA 0.157 4.498 4.340 0.000 0.000 0.202 194 Q C 0.930 176.936 176.000 0.010 0.000 0.853 194 Q CA -0.477 55.331 55.803 0.008 0.000 0.539 194 Q CB -0.114 28.629 28.738 0.007 0.000 3.308 194 Q HN -0.107 nan 8.270 nan 0.000 0.362 195 R N 1.626 122.133 120.500 0.011 0.000 2.638 195 R HA 0.000 4.340 4.340 0.000 0.000 0.268 195 R C 1.135 177.445 176.300 0.015 0.000 1.006 195 R CA 1.175 57.284 56.100 0.014 0.000 1.088 195 R CB 0.473 30.782 30.300 0.016 0.000 0.950 195 R HN 0.739 nan 8.270 nan 0.000 0.419 196 T N -1.013 113.551 114.554 0.017 0.000 2.866 196 T HA -0.091 4.259 4.350 0.000 0.000 0.250 196 T C 0.723 175.436 174.700 0.022 0.000 1.033 196 T CA 0.549 62.660 62.100 0.018 0.000 1.145 196 T CB -0.124 68.754 68.868 0.017 0.000 0.866 196 T HN 0.748 nan 8.240 nan 0.000 0.434 197 D N 2.622 123.038 120.400 0.026 0.000 2.885 197 D HA 0.144 4.784 4.640 0.000 0.000 0.234 197 D C -0.035 176.285 176.300 0.034 0.000 1.129 197 D CA -0.312 53.708 54.000 0.033 0.000 0.991 197 D CB -0.418 40.405 40.800 0.038 0.000 1.137 197 D HN 0.324 nan 8.370 nan 0.000 0.459 198 L N 2.125 123.364 121.223 0.028 0.000 2.325 198 L HA 0.449 4.789 4.340 0.000 0.000 0.281 198 L C -1.470 175.413 176.870 0.021 0.000 1.004 198 L CA -0.399 54.456 54.840 0.024 0.000 0.823 198 L CB 1.597 43.666 42.059 0.018 0.000 1.236 198 L HN 0.162 nan 8.230 nan 0.000 0.415 199 D N 4.884 125.296 120.400 0.020 0.000 2.671 199 D HA 0.468 5.108 4.640 0.000 0.000 0.232 199 D C -1.046 175.258 176.300 0.007 0.000 1.114 199 D CA -0.549 53.458 54.000 0.012 0.000 0.858 199 D CB 2.132 42.937 40.800 0.008 0.000 1.544 199 D HN 0.385 nan 8.370 nan 0.000 0.471 200 K N 0.859 121.260 120.400 0.002 0.000 2.267 200 K HA 0.549 4.869 4.320 0.000 0.000 0.246 200 K C -1.222 175.377 176.600 -0.001 0.000 0.954 200 K CA -1.061 55.227 56.287 0.001 0.000 0.824 200 K CB 2.022 34.524 32.500 0.003 0.000 1.167 200 K HN 0.402 nan 8.250 nan 0.000 0.431 201 L N 2.461 123.684 121.223 0.000 0.000 2.272 201 L HA 0.240 4.580 4.340 0.000 0.000 0.284 201 L C -1.222 175.655 176.870 0.011 0.000 1.045 201 L CA -0.605 54.237 54.840 0.004 0.000 0.842 201 L CB 0.934 42.993 42.059 -0.001 0.000 1.224 201 L HN 0.438 nan 8.230 nan 0.000 0.430 202 V N 6.784 126.710 119.914 0.021 0.000 2.356 202 V HA 0.232 4.352 4.120 0.000 0.000 0.258 202 V C 0.392 176.505 176.094 0.032 0.000 1.065 202 V CA -0.327 61.986 62.300 0.021 0.000 0.935 202 V CB 0.490 32.326 31.823 0.022 0.000 1.061 202 V HN 0.448 nan 8.190 nan 0.000 0.484 203 I N 4.625 125.205 120.570 0.017 0.000 2.281 203 I HA 0.282 4.452 4.170 0.000 0.000 0.293 203 I C 0.607 176.724 176.117 0.001 0.000 1.085 203 I CA 0.008 61.318 61.300 0.018 0.000 1.257 203 I CB 0.809 38.809 38.000 0.001 0.000 1.430 203 I HN 0.578 nan 8.210 nan 0.000 0.489 204 E N 8.462 128.677 120.200 0.025 0.000 2.152 204 E HA 0.321 4.671 4.350 0.000 0.000 0.285 204 E C -1.276 175.337 176.600 0.021 0.000 1.043 204 E CA -0.285 56.132 56.400 0.028 0.000 0.839 204 E CB 1.319 31.062 29.700 0.072 0.000 1.069 204 E HN 0.574 nan 8.360 nan 0.000 0.399 205 M N 4.280 123.860 119.600 -0.034 0.000 2.386 205 M HA 0.291 4.771 4.480 0.000 0.000 0.293 205 M C -1.372 174.942 176.300 0.023 0.000 1.120 205 M CA -0.481 54.812 55.300 -0.011 0.000 0.909 205 M CB 1.862 34.440 32.600 -0.037 0.000 1.661 205 M HN 0.405 nan 8.290 nan 0.000 0.452 206 E N 3.830 124.086 120.200 0.094 0.000 2.675 206 E HA 0.276 4.626 4.350 0.000 0.000 0.236 206 E C -0.763 175.880 176.600 0.072 0.000 1.059 206 E CA -0.367 56.124 56.400 0.151 0.000 0.775 206 E CB 1.138 30.948 29.700 0.184 0.000 1.356 206 E HN 0.802 nan 8.360 nan 0.000 0.403 207 T N 0.827 115.413 114.554 0.053 0.000 2.726 207 T HA 0.093 4.443 4.350 0.000 0.000 0.294 207 T C 0.964 175.684 174.700 0.033 0.000 1.013 207 T CA -0.398 61.722 62.100 0.034 0.000 0.996 207 T CB 1.085 69.968 68.868 0.025 0.000 1.016 207 T HN 0.334 nan 8.240 nan 0.000 0.529 208 N N -0.037 118.676 118.700 0.022 0.000 2.278 208 N HA 0.170 4.910 4.740 0.000 0.000 0.181 208 N C 1.373 176.889 175.510 0.010 0.000 1.023 208 N CA 1.517 54.574 53.050 0.012 0.000 0.862 208 N CB -0.144 38.344 38.487 0.003 0.000 1.003 208 N HN 1.052 nan 8.380 nan 0.000 0.431 209 G N -2.099 106.707 108.800 0.011 0.000 3.268 209 G HA2 -0.099 3.861 3.960 0.000 0.000 0.220 209 G HA3 -0.099 3.861 3.960 0.000 0.000 0.220 209 G C 0.709 175.614 174.900 0.008 0.000 0.942 209 G CA 0.385 45.490 45.100 0.009 0.000 0.918 209 G HN 0.280 nan 8.290 nan 0.000 0.658 210 T N 0.978 115.539 114.554 0.012 0.000 2.857 210 T HA 0.286 4.636 4.350 0.000 0.000 0.266 210 T C 1.005 175.714 174.700 0.016 0.000 1.048 210 T CA 1.864 63.973 62.100 0.015 0.000 1.139 210 T CB -0.072 68.810 68.868 0.023 0.000 0.874 210 T HN 0.765 nan 8.240 nan 0.000 0.455 211 I N -1.913 118.667 120.570 0.016 0.000 3.264 211 I HA 0.605 4.776 4.170 0.000 0.000 0.315 211 I C -1.653 174.470 176.117 0.011 0.000 1.154 211 I CA -1.802 59.506 61.300 0.014 0.000 0.962 211 I CB 0.917 38.926 38.000 0.015 0.000 1.265 211 I HN -0.356 nan 8.210 nan 0.000 0.463 212 D N 2.547 122.951 120.400 0.008 0.000 2.256 212 D HA 0.334 4.974 4.640 0.000 0.000 0.250 212 D C -1.913 174.387 176.300 -0.000 0.000 1.093 212 D CA -1.760 52.243 54.000 0.005 0.000 0.882 212 D CB 1.324 42.126 40.800 0.004 0.000 1.185 212 D HN 0.331 nan 8.370 nan 0.000 0.437 213 P HA -0.138 nan 4.420 nan 0.000 0.221 213 P C 1.111 178.399 177.300 -0.020 0.000 1.145 213 P CA 0.892 63.981 63.100 -0.018 0.000 0.795 213 P CB 0.528 32.209 31.700 -0.032 0.000 0.775 214 E N 0.545 120.737 120.200 -0.013 0.000 2.051 214 E HA -0.170 4.180 4.350 0.000 0.000 0.189 214 E C 1.828 178.423 176.600 -0.008 0.000 0.979 214 E CA 0.886 57.279 56.400 -0.012 0.000 0.803 214 E CB -0.081 29.614 29.700 -0.009 0.000 0.761 214 E HN 0.352 nan 8.360 nan 0.000 0.451 215 E N -0.216 119.981 120.200 -0.004 0.000 2.435 215 E HA 0.037 4.387 4.350 0.000 0.000 0.195 215 E C 1.755 178.355 176.600 -0.000 0.000 1.029 215 E CA 0.569 56.969 56.400 -0.001 0.000 0.865 215 E CB 0.195 29.896 29.700 0.002 0.000 0.833 215 E HN 0.219 nan 8.360 nan 0.000 0.510 216 A N 1.738 124.557 122.820 -0.001 0.000 1.968 216 A HA -0.045 4.275 4.320 0.000 0.000 0.217 216 A C 2.166 179.749 177.584 -0.002 0.000 1.169 216 A CA 0.733 52.771 52.037 0.001 0.000 0.638 216 A CB -0.271 18.729 19.000 0.001 0.000 0.812 216 A HN 0.214 nan 8.150 nan 0.000 0.446 217 I N -0.188 120.378 120.570 -0.007 0.000 2.286 217 I HA -0.147 4.023 4.170 0.000 0.000 0.245 217 I C 2.497 178.611 176.117 -0.005 0.000 1.104 217 I CA 1.276 62.571 61.300 -0.008 0.000 1.397 217 I CB -1.293 36.699 38.000 -0.014 0.000 1.072 217 I HN 0.348 nan 8.210 nan 0.000 0.417 218 R N 0.245 120.743 120.500 -0.004 0.000 2.092 218 R HA -0.145 4.195 4.340 0.000 0.000 0.231 218 R C 2.370 178.671 176.300 0.001 0.000 1.119 218 R CA 0.895 56.994 56.100 -0.002 0.000 0.970 218 R CB -0.280 30.019 30.300 -0.001 0.000 0.864 218 R HN 0.158 nan 8.270 nan 0.000 0.440 219 R N 1.345 121.847 120.500 0.003 0.000 2.070 219 R HA -0.067 4.274 4.340 0.000 0.000 0.233 219 R C 2.024 178.327 176.300 0.006 0.000 1.137 219 R CA 1.943 58.047 56.100 0.005 0.000 0.945 219 R CB -0.657 29.647 30.300 0.007 0.000 0.845 219 R HN 0.208 nan 8.270 nan 0.000 0.430 220 A N -0.171 122.652 122.820 0.005 0.000 2.015 220 A HA 0.044 4.364 4.320 0.000 0.000 0.219 220 A C 2.253 179.839 177.584 0.002 0.000 1.163 220 A CA 1.584 53.624 52.037 0.005 0.000 0.646 220 A CB -0.751 18.252 19.000 0.005 0.000 0.806 220 A HN 0.500 nan 8.150 nan 0.000 0.448 221 A N -1.238 121.583 122.820 0.001 0.000 1.930 221 A HA 0.033 4.353 4.320 0.000 0.000 0.215 221 A C 2.239 179.825 177.584 0.004 0.000 1.176 221 A CA 1.897 53.934 52.037 0.000 0.000 0.632 221 A CB -0.991 18.008 19.000 -0.002 0.000 0.819 221 A HN 0.376 nan 8.150 nan 0.000 0.445 222 T N 0.748 115.306 114.554 0.006 0.000 2.788 222 T HA -0.106 4.244 4.350 0.000 0.000 0.268 222 T C 1.754 176.461 174.700 0.012 0.000 1.044 222 T CA 1.509 63.614 62.100 0.009 0.000 1.139 222 T CB -0.462 68.411 68.868 0.008 0.000 0.867 222 T HN 0.434 nan 8.240 nan 0.000 0.454 223 I N 0.729 121.305 120.570 0.010 0.000 2.208 223 I HA -0.170 4.000 4.170 0.000 0.000 0.245 223 I C 2.373 178.499 176.117 0.014 0.000 1.097 223 I CA 1.229 62.536 61.300 0.012 0.000 1.363 223 I CB -0.415 37.591 38.000 0.010 0.000 1.051 223 I HN 0.205 nan 8.210 nan 0.000 0.413 224 L N 0.702 121.930 121.223 0.009 0.000 2.093 224 L HA -0.164 4.176 4.340 0.000 0.000 0.208 224 L C 2.701 179.579 176.870 0.014 0.000 1.085 224 L CA 1.428 56.272 54.840 0.007 0.000 0.755 224 L CB -0.263 41.794 42.059 -0.003 0.000 0.904 224 L HN 0.219 nan 8.230 nan 0.000 0.435 225 A N -0.869 121.961 122.820 0.016 0.000 2.015 225 A HA -0.145 4.175 4.320 0.000 0.000 0.219 225 A C 1.746 179.353 177.584 0.039 0.000 1.163 225 A CA 1.114 53.166 52.037 0.025 0.000 0.646 225 A CB -0.310 18.703 19.000 0.021 0.000 0.806 225 A HN 0.453 nan 8.150 nan 0.000 0.448 226 E N 0.146 120.367 120.200 0.034 0.000 2.416 226 E HA 0.007 4.358 4.350 0.000 0.000 0.189 226 E C 0.251 176.883 176.600 0.055 0.000 1.091 226 E CA 0.268 56.692 56.400 0.040 0.000 0.889 226 E CB 0.130 29.847 29.700 0.028 0.000 1.015 226 E HN 0.627 nan 8.360 nan 0.000 0.479 227 Q N -0.425 119.417 119.800 0.070 0.000 2.118 227 Q HA 0.247 4.588 4.340 0.000 0.000 0.219 227 Q C 0.892 177.004 176.000 0.188 0.000 0.794 227 Q CA 0.020 55.885 55.803 0.103 0.000 1.035 227 Q CB 1.052 29.830 28.738 0.066 0.000 1.177 227 Q HN 0.227 nan 8.270 nan 0.000 0.478 228 L N -0.198 121.140 121.223 0.191 0.000 3.358 228 L HA 0.257 4.597 4.340 0.000 0.000 0.301 228 L C 0.809 177.871 176.870 0.319 0.000 1.276 228 L CA 0.021 55.057 54.840 0.326 0.000 1.028 228 L CB 0.810 42.936 42.059 0.111 0.000 1.421 228 L HN -0.104 nan 8.230 nan 0.000 0.604 229 E N 1.476 121.791 120.200 0.192 0.000 2.285 229 E HA 0.007 4.357 4.350 0.000 0.000 0.194 229 E C 1.752 178.372 176.600 0.032 0.000 0.997 229 E CA 0.803 57.261 56.400 0.096 0.000 0.845 229 E CB 0.159 29.889 29.700 0.049 0.000 0.782 229 E HN 0.389 nan 8.360 nan 0.000 0.491 230 A N -0.902 121.885 122.820 -0.055 0.000 2.579 230 A HA 0.296 4.616 4.320 0.000 0.000 0.273 230 A C 0.254 177.426 177.584 -0.686 0.000 1.363 230 A CA -0.009 51.820 52.037 -0.347 0.000 0.953 230 A CB -0.365 18.365 19.000 -0.450 0.000 1.034 230 A HN 0.178 nan 8.150 nan 0.000 0.536 231 F N -2.450 117.507 119.950 0.012 0.000 1.975 231 F HA 0.044 4.571 4.527 0.000 0.000 0.259 231 F C 2.073 177.884 175.800 0.018 0.000 1.011 231 F CA 0.760 58.769 58.000 0.015 0.000 1.196 231 F CB -0.002 39.008 39.000 0.018 0.000 1.427 231 F HN 0.045 nan 8.300 nan 0.000 0.669 232 V N -1.525 118.527 119.914 0.229 0.000 2.427 232 V HA -0.042 4.078 4.120 0.000 0.000 0.248 232 V C 0.719 176.860 176.094 0.078 0.000 1.051 232 V CA 2.027 64.405 62.300 0.131 0.000 1.048 232 V CB -0.469 31.417 31.823 0.106 0.000 0.666 232 V HN 0.215 nan 8.190 nan 0.000 0.456 233 D N -1.185 119.250 120.400 0.059 0.000 3.600 233 D HA 0.352 4.992 4.640 0.000 0.000 0.192 233 D C 0.284 176.583 176.300 -0.000 0.000 1.100 233 D CA -0.049 53.967 54.000 0.026 0.000 1.334 233 D CB -0.157 40.656 40.800 0.022 0.000 0.959 233 D HN 0.079 nan 8.370 nan 0.000 0.221 234 L N 1.622 122.836 121.223 -0.014 0.000 3.721 234 L HA -0.234 4.106 4.340 0.000 0.000 0.625 234 L C -0.419 176.432 176.870 -0.031 0.000 1.186 234 L CA 1.090 55.908 54.840 -0.037 0.000 0.961 234 L CB -1.282 40.728 42.059 -0.081 0.000 1.418 234 L HN 0.746 nan 8.230 nan 0.000 0.838 235 R N 0.000 120.489 120.500 -0.019 0.000 2.786 235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 235 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 235 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535