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 2j0e_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFKPTISVHA TPQELSAAGC RKIVEIIEAS GSQQWPLSIA LAGGSTPKMT DATA SEQUENCE YARLHDEHLN LLREKRALRF FMGDERMVPA DSTDSNYNMA REVLLHDIPD DATA SEQUENCE DLVFPFDTSA VTPSAEATSA DAMRVAEAYG KQLASLLPLK SVGEAGPKVP DATA SEQUENCE VFDVVLLGLG SDGHTASIFP GSQAEKETDG KVVVSVGFPS ETMKPKVWRV DATA SEQUENCE TLSPATIMQA RNVIVLATGA EKKWVVDGIL ADTAHKAPVA RFLRGCEGNV DATA SEQUENCE SFLLDKEIAE NLA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.701 174.600 0.169 0.000 1.055 2 S CA 0.000 58.261 58.200 0.102 0.000 1.107 2 S CB 0.000 63.254 63.200 0.089 0.000 0.593 3 F N 3.317 123.280 119.950 0.022 0.000 2.303 3 F HA 0.685 5.213 4.527 0.001 0.000 0.368 3 F C 0.130 175.948 175.800 0.031 0.000 1.105 3 F CA -0.080 57.938 58.000 0.031 0.000 1.153 3 F CB 0.408 39.427 39.000 0.031 0.000 1.362 3 F HN 0.214 nan 8.300 nan 0.000 0.511 4 K N 7.431 127.664 120.400 -0.280 0.000 2.562 4 K HA 0.443 4.763 4.320 0.001 0.000 0.206 4 K C -3.057 173.334 176.600 -0.349 0.000 1.033 4 K CA -1.480 54.622 56.287 -0.308 0.000 1.029 4 K CB -0.197 32.230 32.500 -0.121 0.000 1.393 4 K HN 0.538 nan 8.250 nan 0.000 0.539 5 P HA 0.356 nan 4.420 nan 0.000 0.281 5 P C -0.468 176.776 177.300 -0.092 0.000 1.249 5 P CA -0.146 62.802 63.100 -0.253 0.000 0.810 5 P CB 1.294 32.895 31.700 -0.164 0.000 1.008 6 T N 2.458 117.003 114.554 -0.016 0.000 2.794 6 T HA 0.408 4.759 4.350 0.001 0.000 0.296 6 T C 0.395 175.137 174.700 0.070 0.000 0.949 6 T CA -0.003 62.101 62.100 0.005 0.000 1.101 6 T CB -0.154 68.716 68.868 0.004 0.000 0.905 6 T HN 0.227 nan 8.240 nan 0.000 0.516 7 I N 3.457 124.051 120.570 0.041 0.000 2.418 7 I HA 0.392 4.563 4.170 0.001 0.000 0.287 7 I C 0.074 176.201 176.117 0.018 0.000 1.008 7 I CA -0.716 60.620 61.300 0.060 0.000 1.104 7 I CB 1.778 39.773 38.000 -0.009 0.000 1.264 7 I HN 0.617 nan 8.210 nan 0.000 0.438 8 S N 5.457 121.180 115.700 0.038 0.000 2.532 8 S HA 0.762 5.233 4.470 0.001 0.000 0.299 8 S C -0.792 173.703 174.600 -0.175 0.000 1.105 8 S CA -0.729 57.440 58.200 -0.053 0.000 1.018 8 S CB 1.990 65.222 63.200 0.054 0.000 1.021 8 S HN 0.247 nan 8.310 nan 0.000 0.483 9 V N 4.270 123.974 119.914 -0.350 0.000 2.483 9 V HA 0.557 4.677 4.120 0.001 0.000 0.295 9 V C -0.349 175.351 176.094 -0.656 0.000 1.035 9 V CA -0.531 61.570 62.300 -0.331 0.000 0.896 9 V CB 1.204 32.930 31.823 -0.161 0.000 0.986 9 V HN 0.938 nan 8.190 nan 0.000 0.447 10 H N 2.275 121.346 119.070 0.001 0.000 2.690 10 H HA 0.504 5.060 4.556 0.001 0.000 0.368 10 H C 0.718 176.045 175.328 -0.001 0.000 1.150 10 H CA -0.183 55.865 56.048 0.000 0.000 1.174 10 H CB 2.420 32.182 29.762 0.000 0.000 1.684 10 H HN 0.643 nan 8.280 nan 0.000 0.538 11 A N 1.887 124.764 122.820 0.094 0.000 1.968 11 A HA -0.038 4.282 4.320 0.001 0.000 0.217 11 A C 1.149 178.765 177.584 0.053 0.000 1.169 11 A CA 1.743 53.811 52.037 0.052 0.000 0.638 11 A CB 0.097 19.119 19.000 0.036 0.000 0.812 11 A HN 0.574 nan 8.150 nan 0.000 0.446 12 T N -3.615 110.980 114.554 0.069 0.000 2.883 12 T HA 0.502 4.852 4.350 0.001 0.000 0.301 12 T C -2.666 172.052 174.700 0.030 0.000 1.158 12 T CA -1.420 60.704 62.100 0.040 0.000 1.007 12 T CB 1.773 70.655 68.868 0.024 0.000 1.186 12 T HN -0.128 nan 8.240 nan 0.000 0.499 13 P HA -0.033 nan 4.420 nan 0.000 0.222 13 P C 1.304 178.582 177.300 -0.037 0.000 1.147 13 P CA 0.801 63.891 63.100 -0.015 0.000 0.790 13 P CB 0.203 31.892 31.700 -0.018 0.000 0.780 14 Q N 0.088 119.874 119.800 -0.023 0.000 2.083 14 Q HA -0.203 4.137 4.340 0.001 0.000 0.198 14 Q C 2.185 178.160 176.000 -0.041 0.000 0.969 14 Q CA 1.338 57.124 55.803 -0.028 0.000 0.838 14 Q CB -0.234 28.497 28.738 -0.012 0.000 0.900 14 Q HN 0.209 nan 8.270 nan 0.000 0.436 15 E N 0.309 120.492 120.200 -0.027 0.000 2.072 15 E HA -0.181 4.169 4.350 0.001 0.000 0.191 15 E C 2.130 178.612 176.600 -0.197 0.000 0.985 15 E CA 0.788 57.166 56.400 -0.037 0.000 0.801 15 E CB -0.121 29.613 29.700 0.058 0.000 0.750 15 E HN 0.452 nan 8.360 nan 0.000 0.452 16 L N 0.763 121.864 121.223 -0.203 0.000 2.017 16 L HA -0.195 4.145 4.340 0.001 0.000 0.208 16 L C 2.546 179.254 176.870 -0.270 0.000 1.073 16 L CA 1.879 56.501 54.840 -0.364 0.000 0.745 16 L CB -0.403 41.581 42.059 -0.125 0.000 0.894 16 L HN 0.264 nan 8.230 nan 0.000 0.432 17 S N -0.244 115.364 115.700 -0.155 0.000 2.419 17 S HA -0.150 4.320 4.470 0.001 0.000 0.233 17 S C 2.025 176.568 174.600 -0.094 0.000 1.016 17 S CA 0.842 58.972 58.200 -0.116 0.000 0.974 17 S CB -0.581 62.566 63.200 -0.088 0.000 0.786 17 S HN 0.517 nan 8.310 nan 0.000 0.492 18 A N 2.056 124.815 122.820 -0.101 0.000 1.898 18 A HA 0.387 4.707 4.320 0.001 0.000 0.216 18 A C 2.542 180.079 177.584 -0.077 0.000 1.181 18 A CA 1.538 53.541 52.037 -0.058 0.000 0.620 18 A CB -1.423 17.552 19.000 -0.042 0.000 0.819 18 A HN 0.861 nan 8.150 nan 0.000 0.442 19 A N -0.497 122.217 122.820 -0.178 0.000 1.969 19 A HA 0.173 4.493 4.320 0.001 0.000 0.218 19 A C 2.333 179.857 177.584 -0.101 0.000 1.169 19 A CA 1.755 53.695 52.037 -0.162 0.000 0.635 19 A CB -1.209 17.562 19.000 -0.381 0.000 0.810 19 A HN 0.675 nan 8.150 nan 0.000 0.445 20 G N -1.128 107.603 108.800 -0.114 0.000 2.402 20 G HA2 -0.277 3.684 3.960 0.001 0.000 0.216 20 G HA3 -0.277 3.684 3.960 0.001 0.000 0.216 20 G C 1.742 176.624 174.900 -0.030 0.000 1.162 20 G CA 1.190 46.251 45.100 -0.065 0.000 0.777 20 G HN 0.552 nan 8.290 nan 0.000 0.539 21 C N 0.108 119.396 119.300 -0.020 0.000 2.432 21 C HA 0.081 4.541 4.460 0.001 0.000 0.277 21 C C 2.834 177.794 174.990 -0.049 0.000 1.249 21 C CA 1.389 60.407 59.018 -0.000 0.000 1.725 21 C CB -0.849 26.926 27.740 0.057 0.000 2.028 21 C HN 0.528 nan 8.230 nan 0.000 0.477 22 R N 0.592 121.074 120.500 -0.030 0.000 2.073 22 R HA -0.176 4.165 4.340 0.001 0.000 0.234 22 R C 2.290 178.566 176.300 -0.041 0.000 1.134 22 R CA 2.126 58.206 56.100 -0.033 0.000 0.952 22 R CB -0.381 29.919 30.300 -0.000 0.000 0.850 22 R HN 0.480 nan 8.270 nan 0.000 0.433 23 K N 0.890 121.273 120.400 -0.029 0.000 2.001 23 K HA -0.144 4.177 4.320 0.001 0.000 0.214 23 K C 1.900 178.480 176.600 -0.034 0.000 1.050 23 K CA 2.027 58.300 56.287 -0.022 0.000 0.934 23 K CB -0.431 32.058 32.500 -0.019 0.000 0.718 23 K HN 0.253 nan 8.250 nan 0.000 0.443 24 I N 0.074 120.619 120.570 -0.041 0.000 2.163 24 I HA -0.299 3.871 4.170 0.001 0.000 0.243 24 I C 2.118 178.179 176.117 -0.092 0.000 1.085 24 I CA 1.235 62.505 61.300 -0.051 0.000 1.347 24 I CB -0.299 37.684 38.000 -0.028 0.000 1.044 24 I HN 0.007 nan 8.210 nan 0.000 0.408 25 V N 0.734 120.564 119.914 -0.141 0.000 2.343 25 V HA -0.279 3.841 4.120 0.001 0.000 0.247 25 V C 2.340 178.384 176.094 -0.083 0.000 1.051 25 V CA 1.961 64.151 62.300 -0.183 0.000 1.036 25 V CB -0.734 30.900 31.823 -0.316 0.000 0.654 25 V HN 0.454 nan 8.190 nan 0.000 0.451 26 E N -0.147 120.024 120.200 -0.049 0.000 2.077 26 E HA -0.199 4.152 4.350 0.001 0.000 0.193 26 E C 2.252 178.859 176.600 0.011 0.000 0.989 26 E CA 1.332 57.729 56.400 -0.006 0.000 0.800 26 E CB -0.158 29.541 29.700 -0.001 0.000 0.746 26 E HN 0.434 nan 8.360 nan 0.000 0.452 27 I N 1.193 121.760 120.570 -0.005 0.000 2.127 27 I HA -0.271 3.900 4.170 0.001 0.000 0.241 27 I C 2.454 178.592 176.117 0.034 0.000 1.075 27 I CA 1.395 62.701 61.300 0.009 0.000 1.334 27 I CB -0.920 37.074 38.000 -0.010 0.000 1.040 27 I HN 0.165 nan 8.210 nan 0.000 0.405 28 I N 0.764 121.329 120.570 -0.009 0.000 2.163 28 I HA -0.300 3.871 4.170 0.001 0.000 0.243 28 I C 2.372 178.630 176.117 0.235 0.000 1.085 28 I CA 1.534 62.832 61.300 -0.004 0.000 1.347 28 I CB -0.432 37.429 38.000 -0.232 0.000 1.044 28 I HN 0.298 nan 8.210 nan 0.000 0.408 29 E N 0.845 121.144 120.200 0.166 0.000 2.274 29 E HA -0.106 4.245 4.350 0.001 0.000 0.194 29 E C 2.187 178.880 176.600 0.154 0.000 0.996 29 E CA 0.929 57.456 56.400 0.213 0.000 0.840 29 E CB -0.115 29.661 29.700 0.127 0.000 0.772 29 E HN 0.511 nan 8.360 nan 0.000 0.491 30 A N 1.060 123.948 122.820 0.114 0.000 2.119 30 A HA -0.013 4.308 4.320 0.001 0.000 0.217 30 A C 1.412 179.047 177.584 0.085 0.000 1.153 30 A CA 0.347 52.431 52.037 0.077 0.000 0.692 30 A CB 0.193 19.225 19.000 0.054 0.000 0.799 30 A HN 0.095 nan 8.150 nan 0.000 0.458 31 S N -0.662 115.128 115.700 0.149 0.000 2.475 31 S HA 0.547 5.017 4.470 0.001 0.000 0.298 31 S C 0.545 175.193 174.600 0.079 0.000 1.119 31 S CA -0.157 58.125 58.200 0.136 0.000 1.085 31 S CB 0.894 64.220 63.200 0.211 0.000 1.028 31 S HN 0.632 nan 8.310 nan 0.000 0.489 32 G N 2.012 110.770 108.800 -0.071 0.000 2.614 32 G HA2 0.196 4.157 3.960 0.001 0.000 0.239 32 G HA3 0.196 4.157 3.960 0.001 0.000 0.239 32 G C 1.097 175.603 174.900 -0.657 0.000 1.240 32 G CA 0.049 44.996 45.100 -0.256 0.000 0.842 32 G HN 1.033 nan 8.290 nan 0.000 0.584 33 S N -0.054 115.038 115.700 -1.012 0.000 2.474 33 S HA -0.136 4.335 4.470 0.001 0.000 0.235 33 S C 1.891 176.021 174.600 -0.782 0.000 0.997 33 S CA 1.239 58.392 58.200 -1.745 0.000 0.949 33 S CB -0.115 62.265 63.200 -1.367 0.000 0.766 33 S HN 0.608 nan 8.310 nan 0.000 0.517 34 Q N 1.206 120.743 119.800 -0.438 0.000 2.224 34 Q HA 0.085 4.426 4.340 0.001 0.000 0.203 34 Q C 2.064 177.992 176.000 -0.120 0.000 0.970 34 Q CA 1.040 56.718 55.803 -0.209 0.000 0.865 34 Q CB -0.347 28.302 28.738 -0.147 0.000 0.922 34 Q HN 0.497 nan 8.270 nan 0.000 0.445 35 Q N -0.933 118.789 119.800 -0.129 0.000 2.389 35 Q HA -0.036 4.304 4.340 0.001 0.000 0.204 35 Q C -0.250 175.862 176.000 0.187 0.000 0.944 35 Q CA 0.256 56.073 55.803 0.023 0.000 0.908 35 Q CB 0.159 28.927 28.738 0.050 0.000 1.002 35 Q HN 0.360 nan 8.270 nan 0.000 0.493 36 W N 3.285 124.578 121.300 -0.012 0.000 2.137 36 W HA 0.175 4.836 4.660 0.000 0.000 0.344 36 W C -1.630 174.885 176.519 -0.007 0.000 1.286 36 W CA -2.245 55.093 57.345 -0.011 0.000 1.240 36 W CB -0.787 28.669 29.460 -0.006 0.000 1.141 36 W HN -0.029 nan 8.180 nan 0.000 0.579 37 P HA 0.383 nan 4.420 nan 0.000 0.284 37 P C -0.732 176.608 177.300 0.068 0.000 1.258 37 P CA -0.343 62.826 63.100 0.115 0.000 0.824 37 P CB 1.457 33.178 31.700 0.036 0.000 1.038 38 L N 1.120 122.329 121.223 -0.024 0.000 2.379 38 L HA 0.372 4.712 4.340 0.001 0.000 0.269 38 L C 1.047 177.904 176.870 -0.023 0.000 1.084 38 L CA -0.698 54.139 54.840 -0.005 0.000 0.802 38 L CB 1.140 43.184 42.059 -0.024 0.000 1.175 38 L HN 0.462 nan 8.230 nan 0.000 0.448 39 S N 2.067 117.794 115.700 0.046 0.000 2.508 39 S HA 0.678 5.149 4.470 0.001 0.000 0.284 39 S C -0.632 174.110 174.600 0.237 0.000 1.192 39 S CA -0.696 57.614 58.200 0.185 0.000 1.070 39 S CB 1.660 64.914 63.200 0.091 0.000 1.004 39 S HN 0.567 nan 8.310 nan 0.000 0.493 40 I N 1.941 122.669 120.570 0.263 0.000 2.582 40 I HA 0.692 4.862 4.170 0.001 0.000 0.292 40 I C -0.772 175.469 176.117 0.206 0.000 1.066 40 I CA -1.084 60.304 61.300 0.146 0.000 1.053 40 I CB 1.836 39.812 38.000 -0.040 0.000 1.241 40 I HN 0.905 nan 8.210 nan 0.000 0.421 41 A N 8.341 131.124 122.820 -0.062 0.000 2.253 41 A HA 0.631 4.951 4.320 0.001 0.000 0.316 41 A C -0.696 176.899 177.584 0.019 0.000 1.327 41 A CA -0.553 51.397 52.037 -0.145 0.000 0.917 41 A CB 0.309 18.896 19.000 -0.687 0.000 1.162 41 A HN 0.713 nan 8.150 nan 0.000 0.535 42 L N 1.868 123.173 121.223 0.136 0.000 2.436 42 L HA 0.563 4.904 4.340 0.001 0.000 0.265 42 L C 0.794 177.786 176.870 0.202 0.000 1.168 42 L CA -0.265 54.679 54.840 0.175 0.000 0.815 42 L CB 1.186 43.303 42.059 0.095 0.000 1.109 42 L HN 0.742 nan 8.230 nan 0.000 0.462 43 A N 1.110 124.102 122.820 0.288 0.000 2.330 43 A HA 0.802 5.122 4.320 0.001 0.000 0.329 43 A C 0.044 177.776 177.584 0.247 0.000 1.135 43 A CA -0.144 52.016 52.037 0.204 0.000 0.817 43 A CB 1.377 20.447 19.000 0.115 0.000 1.269 43 A HN 0.754 nan 8.150 nan 0.000 0.469 44 G N -1.026 107.869 108.800 0.158 0.000 2.557 44 G HA2 0.719 4.679 3.960 0.001 0.000 0.302 44 G HA3 0.719 4.679 3.960 0.001 0.000 0.302 44 G C 0.365 175.302 174.900 0.062 0.000 1.311 44 G CA -0.158 45.024 45.100 0.136 0.000 1.030 44 G HN 2.281 nan 8.290 nan 0.000 0.509 45 G N -1.850 106.972 108.800 0.038 0.000 2.570 45 G HA2 0.239 4.199 3.960 0.001 0.000 0.686 45 G HA3 0.239 4.199 3.960 0.001 0.000 0.686 45 G C 0.946 175.819 174.900 -0.045 0.000 1.257 45 G CA 0.605 45.704 45.100 -0.001 0.000 0.846 45 G HN 1.714 nan 8.290 nan 0.000 0.627 46 S N -0.728 114.947 115.700 -0.042 0.000 2.368 46 S HA -0.128 4.342 4.470 0.001 0.000 0.225 46 S C 2.218 176.759 174.600 -0.098 0.000 1.030 46 S CA 2.594 60.758 58.200 -0.059 0.000 0.999 46 S CB -0.502 62.677 63.200 -0.036 0.000 0.844 46 S HN 1.125 nan 8.310 nan 0.000 0.459 47 T N 3.376 117.868 114.554 -0.103 0.000 2.770 47 T HA 0.067 4.418 4.350 0.001 0.000 0.263 47 T C -0.662 173.903 174.700 -0.225 0.000 1.039 47 T CA 1.263 63.286 62.100 -0.128 0.000 1.142 47 T CB -1.300 67.511 68.868 -0.095 0.000 0.868 47 T HN 0.377 nan 8.240 nan 0.000 0.435 48 P HA -0.029 nan 4.420 nan 0.000 0.218 48 P C 1.391 178.066 177.300 -1.043 0.000 1.149 48 P CA 0.973 63.718 63.100 -0.592 0.000 0.817 48 P CB 0.018 31.473 31.700 -0.409 0.000 0.785 49 K N -0.279 119.790 120.400 -0.552 0.000 2.057 49 K HA -0.107 4.214 4.320 0.001 0.000 0.207 49 K C 1.919 178.385 176.600 -0.223 0.000 1.049 49 K CA 1.499 57.587 56.287 -0.332 0.000 0.931 49 K CB -0.387 32.047 32.500 -0.110 0.000 0.714 49 K HN 0.070 nan 8.250 nan 0.000 0.440 50 M N 0.010 119.496 119.600 -0.190 0.000 2.229 50 M HA -0.116 4.365 4.480 0.001 0.000 0.264 50 M C 1.948 178.195 176.300 -0.089 0.000 1.063 50 M CA 1.428 56.666 55.300 -0.103 0.000 1.114 50 M CB -0.134 32.415 32.600 -0.085 0.000 1.387 50 M HN 0.153 nan 8.290 nan 0.000 0.420 51 T N -0.272 114.176 114.554 -0.176 0.000 2.812 51 T HA -0.116 4.234 4.350 0.001 0.000 0.264 51 T C 1.491 176.245 174.700 0.090 0.000 1.042 51 T CA 1.170 63.224 62.100 -0.076 0.000 1.140 51 T CB -0.262 68.532 68.868 -0.122 0.000 0.870 51 T HN 0.260 nan 8.240 nan 0.000 0.445 52 Y N 1.677 121.995 120.300 0.029 0.000 2.224 52 Y HA 0.074 4.625 4.550 0.001 0.000 0.289 52 Y C 2.705 178.633 175.900 0.047 0.000 1.146 52 Y CA -0.113 58.007 58.100 0.033 0.000 1.182 52 Y CB -1.468 36.992 38.460 0.001 0.000 0.983 52 Y HN 0.206 nan 8.280 nan 0.000 0.524 53 A N 0.147 123.067 122.820 0.168 0.000 1.877 53 A HA -0.208 4.112 4.320 0.001 0.000 0.216 53 A C 2.355 180.030 177.584 0.152 0.000 1.186 53 A CA 1.788 53.899 52.037 0.124 0.000 0.620 53 A CB -0.620 18.413 19.000 0.055 0.000 0.822 53 A HN 0.291 nan 8.150 nan 0.000 0.443 54 R N -0.322 120.249 120.500 0.119 0.000 2.096 54 R HA -0.076 4.265 4.340 0.001 0.000 0.240 54 R C 2.047 178.453 176.300 0.178 0.000 1.139 54 R CA 1.690 57.861 56.100 0.118 0.000 0.952 54 R CB -0.644 29.714 30.300 0.098 0.000 0.854 54 R HN 0.574 nan 8.270 nan 0.000 0.436 55 L N -0.784 120.570 121.223 0.218 0.000 2.046 55 L HA -0.236 4.105 4.340 0.001 0.000 0.208 55 L C 2.632 179.613 176.870 0.186 0.000 1.077 55 L CA 1.590 56.581 54.840 0.251 0.000 0.747 55 L CB -0.707 41.483 42.059 0.218 0.000 0.896 55 L HN 0.450 nan 8.230 nan 0.000 0.432 56 H N 0.282 119.391 119.070 0.066 0.000 2.357 56 H HA -0.152 4.404 4.556 0.001 0.000 0.301 56 H C 1.427 176.759 175.328 0.006 0.000 1.082 56 H CA 1.743 57.795 56.048 0.007 0.000 1.342 56 H CB 0.259 30.015 29.762 -0.010 0.000 1.389 56 H HN 0.330 nan 8.280 nan 0.000 0.511 57 D N 0.173 120.627 120.400 0.090 0.000 2.234 57 D HA -0.059 4.581 4.640 0.001 0.000 0.205 57 D C 1.463 177.706 176.300 -0.096 0.000 0.962 57 D CA 0.932 54.937 54.000 0.008 0.000 0.855 57 D CB 0.079 40.925 40.800 0.077 0.000 0.951 57 D HN 0.632 nan 8.370 nan 0.000 0.500 58 E N -1.126 118.994 120.200 -0.133 0.000 2.485 58 E HA 0.098 4.448 4.350 0.001 0.000 0.213 58 E C 0.463 176.720 176.600 -0.571 0.000 0.923 58 E CA 0.080 56.275 56.400 -0.341 0.000 1.054 58 E CB 0.720 30.175 29.700 -0.408 0.000 1.077 58 E HN 0.271 nan 8.360 nan 0.000 0.509 59 H N -0.017 119.036 119.070 -0.030 0.000 2.575 59 H HA 0.145 4.701 4.556 0.001 0.000 0.256 59 H C 1.046 176.346 175.328 -0.048 0.000 1.162 59 H CA -0.177 55.854 56.048 -0.028 0.000 0.969 59 H CB 0.848 30.603 29.762 -0.012 0.000 1.796 59 H HN 0.039 nan 8.280 nan 0.000 0.607 60 L N 1.396 122.601 121.223 -0.031 0.000 2.191 60 L HA -0.135 4.206 4.340 0.001 0.000 0.212 60 L C 2.030 178.884 176.870 -0.026 0.000 1.103 60 L CA 1.436 56.237 54.840 -0.065 0.000 0.769 60 L CB -0.445 41.507 42.059 -0.178 0.000 0.908 60 L HN 0.229 nan 8.230 nan 0.000 0.438 61 N N -1.010 117.683 118.700 -0.011 0.000 2.188 61 N HA -0.203 4.537 4.740 0.001 0.000 0.184 61 N C 1.917 177.443 175.510 0.027 0.000 1.018 61 N CA 1.235 54.291 53.050 0.010 0.000 0.858 61 N CB -0.197 38.300 38.487 0.017 0.000 0.989 61 N HN 0.419 nan 8.380 nan 0.000 0.426 62 L N -0.063 121.179 121.223 0.032 0.000 2.056 62 L HA -0.069 4.272 4.340 0.001 0.000 0.207 62 L C 1.740 178.559 176.870 -0.084 0.000 1.078 62 L CA 1.040 55.866 54.840 -0.023 0.000 0.749 62 L CB -0.132 41.908 42.059 -0.033 0.000 0.901 62 L HN 0.319 nan 8.230 nan 0.000 0.433 63 L N -1.282 119.927 121.223 -0.023 0.000 2.168 63 L HA -0.105 4.236 4.340 0.001 0.000 0.203 63 L C 2.662 179.554 176.870 0.037 0.000 1.078 63 L CA 0.709 55.558 54.840 0.014 0.000 0.780 63 L CB -0.450 41.675 42.059 0.111 0.000 0.939 63 L HN 0.200 nan 8.230 nan 0.000 0.451 64 R N 0.373 120.884 120.500 0.018 0.000 2.057 64 R HA -0.088 4.253 4.340 0.001 0.000 0.224 64 R C 2.164 178.479 176.300 0.025 0.000 1.136 64 R CA 1.095 57.203 56.100 0.014 0.000 0.968 64 R CB 0.201 30.492 30.300 -0.015 0.000 0.863 64 R HN 0.118 nan 8.270 nan 0.000 0.433 65 E N 0.317 120.532 120.200 0.026 0.000 2.076 65 E HA -0.043 4.308 4.350 0.001 0.000 0.190 65 E C 1.441 178.083 176.600 0.071 0.000 0.979 65 E CA 1.237 57.662 56.400 0.042 0.000 0.807 65 E CB 0.268 29.991 29.700 0.038 0.000 0.761 65 E HN 0.223 nan 8.360 nan 0.000 0.454 66 K N 0.288 120.738 120.400 0.082 0.000 2.393 66 K HA 0.187 4.507 4.320 0.001 0.000 0.193 66 K C -0.381 176.304 176.600 0.142 0.000 1.026 66 K CA -0.043 56.339 56.287 0.158 0.000 1.064 66 K CB 0.281 32.920 32.500 0.232 0.000 0.833 66 K HN -0.017 nan 8.250 nan 0.000 0.521 67 R N -0.180 120.352 120.500 0.052 0.000 3.188 67 R HA -0.231 4.110 4.340 0.001 0.000 0.247 67 R C 0.751 177.016 176.300 -0.058 0.000 0.918 67 R CA 0.224 56.343 56.100 0.032 0.000 0.629 67 R CB -2.256 28.095 30.300 0.084 0.000 1.087 67 R HN 0.306 nan 8.270 nan 0.000 0.462 68 A N 0.384 123.019 122.820 -0.307 0.000 2.014 68 A HA 0.093 4.414 4.320 0.001 0.000 0.218 68 A C 0.990 178.270 177.584 -0.506 0.000 1.163 68 A CA 0.783 52.361 52.037 -0.764 0.000 0.652 68 A CB 0.320 18.614 19.000 -1.176 0.000 0.808 68 A HN 0.346 nan 8.150 nan 0.000 0.449 69 L N -1.434 119.575 121.223 -0.357 0.000 2.370 69 L HA 0.528 4.868 4.340 0.001 0.000 0.266 69 L C -0.023 176.595 176.870 -0.420 0.000 1.002 69 L CA -0.800 53.755 54.840 -0.475 0.000 0.818 69 L CB 2.121 43.668 42.059 -0.853 0.000 1.325 69 L HN 0.178 nan 8.230 nan 0.000 0.418 70 R N 1.475 121.764 120.500 -0.351 0.000 2.360 70 R HA 0.500 4.840 4.340 0.001 0.000 0.318 70 R C -1.507 174.631 176.300 -0.270 0.000 0.950 70 R CA -0.460 55.558 56.100 -0.137 0.000 0.837 70 R CB 0.824 31.155 30.300 0.052 0.000 1.165 70 R HN 0.313 nan 8.270 nan 0.000 0.458 71 F N 5.013 124.915 119.950 -0.081 0.000 2.410 71 F HA 0.409 4.937 4.527 0.001 0.000 0.348 71 F C -0.161 175.486 175.800 -0.254 0.000 1.106 71 F CA -0.019 57.938 58.000 -0.071 0.000 1.163 71 F CB 0.698 39.667 39.000 -0.051 0.000 1.129 71 F HN 0.344 nan 8.300 nan 0.000 0.516 72 F N 2.136 122.294 119.950 0.346 0.000 2.640 72 F HA 0.598 5.126 4.527 0.001 0.000 0.324 72 F C -0.331 175.612 175.800 0.238 0.000 1.077 72 F CA -1.267 56.934 58.000 0.335 0.000 0.965 72 F CB 1.430 40.664 39.000 0.389 0.000 1.351 72 F HN 0.067 nan 8.300 nan 0.000 0.487 73 M N 1.021 120.869 119.600 0.413 0.000 2.227 73 M HA 0.305 4.786 4.480 0.001 0.000 0.335 73 M C 1.002 177.470 176.300 0.280 0.000 1.053 73 M CA -0.413 55.056 55.300 0.282 0.000 0.973 73 M CB 0.974 33.747 32.600 0.289 0.000 1.623 73 M HN 0.856 nan 8.290 nan 0.000 0.434 74 G N 2.116 111.035 108.800 0.199 0.000 2.403 74 G HA2 -0.046 3.914 3.960 0.001 0.000 0.216 74 G HA3 -0.046 3.914 3.960 0.001 0.000 0.216 74 G C 0.217 175.263 174.900 0.243 0.000 1.154 74 G CA 0.603 45.783 45.100 0.133 0.000 0.784 74 G HN 0.776 nan 8.290 nan 0.000 0.538 75 D N -1.797 118.760 120.400 0.261 0.000 2.622 75 D HA 0.530 5.171 4.640 0.001 0.000 0.255 75 D C -1.461 174.876 176.300 0.061 0.000 1.246 75 D CA -0.655 53.426 54.000 0.135 0.000 0.795 75 D CB 2.121 42.963 40.800 0.070 0.000 1.369 75 D HN -0.018 nan 8.370 nan 0.000 0.425 76 E N -0.526 119.563 120.200 -0.185 0.000 2.392 76 E HA 0.532 4.882 4.350 0.001 0.000 0.279 76 E C -1.653 174.862 176.600 -0.142 0.000 0.964 76 E CA -0.553 55.758 56.400 -0.148 0.000 0.777 76 E CB 1.689 31.242 29.700 -0.246 0.000 1.249 76 E HN 0.309 nan 8.360 nan 0.000 0.449 77 R N 1.998 122.469 120.500 -0.049 0.000 2.349 77 R HA 0.417 4.757 4.340 0.001 0.000 0.299 77 R C -0.111 176.177 176.300 -0.021 0.000 1.027 77 R CA -0.353 55.729 56.100 -0.030 0.000 0.958 77 R CB 0.582 30.876 30.300 -0.010 0.000 1.047 77 R HN 0.492 nan 8.270 nan 0.000 0.468 78 M N 4.361 123.968 119.600 0.011 0.000 3.254 78 M HA 0.127 4.607 4.480 0.001 0.000 0.257 78 M C -0.605 175.726 176.300 0.051 0.000 1.490 78 M CA 0.141 55.462 55.300 0.036 0.000 1.620 78 M CB -1.007 31.650 32.600 0.096 0.000 1.157 78 M HN 0.452 nan 8.290 nan 0.000 0.541 79 V N 1.036 120.975 119.914 0.041 0.000 3.206 79 V HA 0.754 4.874 4.120 0.001 0.000 0.305 79 V C -2.945 173.180 176.094 0.053 0.000 1.257 79 V CA -2.495 59.833 62.300 0.046 0.000 1.057 79 V CB 1.728 33.574 31.823 0.038 0.000 1.075 79 V HN 0.303 nan 8.190 nan 0.000 0.443 80 P HA 0.270 nan 4.420 nan 0.000 0.266 80 P C 0.736 178.084 177.300 0.081 0.000 1.195 80 P CA 0.683 63.819 63.100 0.060 0.000 0.768 80 P CB 0.897 32.625 31.700 0.048 0.000 0.838 81 A N 2.983 125.869 122.820 0.109 0.000 2.131 81 A HA -0.192 4.129 4.320 0.001 0.000 0.220 81 A C 1.269 178.934 177.584 0.135 0.000 1.158 81 A CA 1.993 54.139 52.037 0.180 0.000 0.665 81 A CB -1.157 17.986 19.000 0.239 0.000 0.795 81 A HN 0.693 nan 8.150 nan 0.000 0.460 82 D N -1.472 118.976 120.400 0.079 0.000 2.342 82 D HA 0.192 4.832 4.640 0.001 0.000 0.221 82 D C 0.635 176.951 176.300 0.026 0.000 1.101 82 D CA 0.406 54.431 54.000 0.040 0.000 0.837 82 D CB -0.193 40.626 40.800 0.031 0.000 0.938 82 D HN 0.156 nan 8.370 nan 0.000 0.508 83 S N -0.283 115.439 115.700 0.037 0.000 2.601 83 S HA 0.224 4.694 4.470 0.001 0.000 0.271 83 S C 1.498 176.108 174.600 0.018 0.000 1.305 83 S CA -0.133 58.082 58.200 0.026 0.000 1.022 83 S CB 0.950 64.170 63.200 0.033 0.000 0.940 83 S HN 0.303 nan 8.310 nan 0.000 0.525 84 T N 0.407 114.966 114.554 0.009 0.000 3.160 84 T HA 0.088 4.438 4.350 0.001 0.000 0.257 84 T C 0.480 175.185 174.700 0.009 0.000 1.147 84 T CA 0.581 62.683 62.100 0.003 0.000 1.064 84 T CB -0.201 68.665 68.868 -0.002 0.000 0.949 84 T HN 0.554 nan 8.240 nan 0.000 0.526 85 D N 1.198 121.607 120.400 0.015 0.000 2.349 85 D HA 0.175 4.816 4.640 0.001 0.000 0.214 85 D C 0.405 176.724 176.300 0.030 0.000 1.063 85 D CA 0.103 54.112 54.000 0.015 0.000 0.847 85 D CB 0.439 41.242 40.800 0.006 0.000 0.933 85 D HN 0.410 nan 8.370 nan 0.000 0.513 86 S N 0.587 116.313 115.700 0.044 0.000 2.499 86 S HA 0.112 4.583 4.470 0.001 0.000 0.275 86 S C 1.275 175.929 174.600 0.090 0.000 1.257 86 S CA -0.568 57.678 58.200 0.078 0.000 1.050 86 S CB 0.675 63.939 63.200 0.107 0.000 0.937 86 S HN -0.040 nan 8.310 nan 0.000 0.490 87 N N 3.180 121.951 118.700 0.120 0.000 2.188 87 N HA -0.107 4.634 4.740 0.001 0.000 0.184 87 N C 1.236 176.845 175.510 0.166 0.000 1.018 87 N CA 1.173 54.306 53.050 0.138 0.000 0.858 87 N CB -0.600 37.983 38.487 0.159 0.000 0.989 87 N HN 0.839 nan 8.380 nan 0.000 0.426 88 Y N 2.252 122.598 120.300 0.076 0.000 2.242 88 Y HA -0.086 4.465 4.550 0.001 0.000 0.291 88 Y C 2.115 178.033 175.900 0.030 0.000 1.137 88 Y CA 1.338 59.472 58.100 0.056 0.000 1.181 88 Y CB -0.592 37.910 38.460 0.071 0.000 0.989 88 Y HN 0.095 nan 8.280 nan 0.000 0.527 89 N N 0.163 118.789 118.700 -0.123 0.000 2.120 89 N HA -0.220 4.520 4.740 0.001 0.000 0.188 89 N C 2.055 177.460 175.510 -0.174 0.000 1.024 89 N CA 1.742 54.666 53.050 -0.210 0.000 0.852 89 N CB -0.327 38.127 38.487 -0.054 0.000 1.003 89 N HN 0.463 nan 8.380 nan 0.000 0.424 90 M N 1.221 120.780 119.600 -0.070 0.000 2.086 90 M HA -0.075 4.406 4.480 0.001 0.000 0.261 90 M C 2.105 178.390 176.300 -0.026 0.000 1.067 90 M CA 1.514 56.800 55.300 -0.023 0.000 1.116 90 M CB -0.964 31.660 32.600 0.040 0.000 1.348 90 M HN 0.190 nan 8.290 nan 0.000 0.407 91 A N 0.581 123.376 122.820 -0.041 0.000 1.902 91 A HA -0.229 4.091 4.320 0.001 0.000 0.217 91 A C 2.333 179.786 177.584 -0.217 0.000 1.181 91 A CA 2.032 54.008 52.037 -0.101 0.000 0.623 91 A CB -0.824 18.089 19.000 -0.144 0.000 0.818 91 A HN 0.655 nan 8.150 nan 0.000 0.443 92 R N -0.289 120.004 120.500 -0.344 0.000 2.066 92 R HA -0.169 4.171 4.340 0.001 0.000 0.232 92 R C 2.258 178.515 176.300 -0.071 0.000 1.131 92 R CA 1.729 57.636 56.100 -0.321 0.000 0.955 92 R CB -0.370 29.594 30.300 -0.560 0.000 0.851 92 R HN 0.708 nan 8.270 nan 0.000 0.432 93 E N -0.223 119.916 120.200 -0.100 0.000 2.070 93 E HA -0.191 4.160 4.350 0.001 0.000 0.197 93 E C 1.621 178.224 176.600 0.005 0.000 1.004 93 E CA 1.876 58.237 56.400 -0.065 0.000 0.805 93 E CB 0.107 29.750 29.700 -0.094 0.000 0.744 93 E HN 0.275 nan 8.360 nan 0.000 0.451 94 V N 0.078 119.986 119.914 -0.010 0.000 3.052 94 V HA -0.054 4.067 4.120 0.001 0.000 0.254 94 V C 1.631 177.644 176.094 -0.134 0.000 1.100 94 V CA 1.167 63.441 62.300 -0.043 0.000 1.112 94 V CB 0.632 32.464 31.823 0.016 0.000 0.738 94 V HN 0.368 nan 8.190 nan 0.000 0.469 95 L N -2.078 119.048 121.223 -0.162 0.000 2.186 95 L HA 0.314 4.654 4.340 0.001 0.000 0.182 95 L C 1.587 178.171 176.870 -0.478 0.000 1.190 95 L CA 0.988 55.654 54.840 -0.291 0.000 1.051 95 L CB -0.158 41.788 42.059 -0.188 0.000 2.162 95 L HN 0.017 nan 8.230 nan 0.000 0.494 96 L N 2.343 123.306 121.223 -0.433 0.000 2.349 96 L HA -0.186 4.154 4.340 0.001 0.000 0.220 96 L C 2.483 179.176 176.870 -0.295 0.000 1.130 96 L CA 1.426 56.011 54.840 -0.425 0.000 0.791 96 L CB -1.169 40.678 42.059 -0.354 0.000 0.918 96 L HN 0.595 nan 8.230 nan 0.000 0.444 97 H N -1.514 117.465 119.070 -0.153 0.000 2.518 97 H HA -0.112 4.445 4.556 0.001 0.000 0.289 97 H C 0.543 175.845 175.328 -0.044 0.000 1.051 97 H CA 0.991 56.981 56.048 -0.096 0.000 1.280 97 H CB -0.157 29.547 29.762 -0.096 0.000 1.380 97 H HN 0.385 nan 8.280 nan 0.000 0.566 98 D N 0.794 120.955 120.400 -0.399 0.000 2.395 98 D HA 0.268 4.909 4.640 0.001 0.000 0.213 98 D C 0.324 176.547 176.300 -0.129 0.000 1.110 98 D CA -0.070 53.825 54.000 -0.175 0.000 0.835 98 D CB 0.735 41.427 40.800 -0.179 0.000 0.965 98 D HN 0.379 nan 8.370 nan 0.000 0.505 99 I N 1.591 122.067 120.570 -0.156 0.000 2.392 99 I HA 0.226 4.396 4.170 0.001 0.000 0.295 99 I C -2.201 173.885 176.117 -0.051 0.000 0.985 99 I CA -2.270 58.970 61.300 -0.101 0.000 1.221 99 I CB 1.631 39.520 38.000 -0.185 0.000 1.366 99 I HN -0.400 nan 8.210 nan 0.000 0.467 100 P HA -0.050 nan 4.420 nan 0.000 0.260 100 P C -0.007 177.270 177.300 -0.039 0.000 1.172 100 P CA 0.199 63.292 63.100 -0.012 0.000 0.760 100 P CB 0.398 32.105 31.700 0.012 0.000 0.773 101 D N 2.350 122.716 120.400 -0.056 0.000 2.172 101 D HA -0.205 4.436 4.640 0.001 0.000 0.196 101 D C 1.294 177.478 176.300 -0.192 0.000 0.999 101 D CA 1.485 55.423 54.000 -0.104 0.000 0.856 101 D CB -0.364 40.386 40.800 -0.082 0.000 0.934 101 D HN 0.560 nan 8.370 nan 0.000 0.453 102 D N 0.094 120.412 120.400 -0.135 0.000 2.392 102 D HA -0.135 4.505 4.640 0.001 0.000 0.228 102 D C 1.564 177.781 176.300 -0.138 0.000 1.003 102 D CA 0.274 54.180 54.000 -0.157 0.000 0.917 102 D CB -0.335 40.443 40.800 -0.036 0.000 0.890 102 D HN 0.299 nan 8.370 nan 0.000 0.532 103 L N 0.145 121.313 121.223 -0.092 0.000 2.808 103 L HA 0.227 4.567 4.340 0.001 0.000 0.246 103 L C -0.151 176.753 176.870 0.057 0.000 1.153 103 L CA -0.228 54.668 54.840 0.093 0.000 0.956 103 L CB 1.154 43.305 42.059 0.153 0.000 1.270 103 L HN -0.183 nan 8.230 nan 0.000 0.528 104 V N 0.083 119.814 119.914 -0.305 0.000 2.448 104 V HA 0.378 4.498 4.120 0.001 0.000 0.295 104 V C -0.869 174.832 176.094 -0.655 0.000 1.025 104 V CA -0.288 61.868 62.300 -0.239 0.000 0.859 104 V CB 1.620 33.379 31.823 -0.108 0.000 0.988 104 V HN -0.000 nan 8.190 nan 0.000 0.431 105 F N 6.524 126.321 119.950 -0.254 0.000 2.691 105 F HA 0.488 5.016 4.527 0.001 0.000 0.371 105 F C -2.163 173.606 175.800 -0.052 0.000 1.159 105 F CA -2.126 55.757 58.000 -0.196 0.000 1.174 105 F CB 1.585 40.381 39.000 -0.339 0.000 1.419 105 F HN 0.327 nan 8.300 nan 0.000 0.514 106 P HA 0.311 nan 4.420 nan 0.000 0.280 106 P C -0.430 176.825 177.300 -0.075 0.000 1.272 106 P CA -0.445 62.507 63.100 -0.247 0.000 0.819 106 P CB 1.320 32.429 31.700 -0.984 0.000 1.122 107 F N -0.048 119.768 119.950 -0.222 0.000 2.459 107 F HA 0.054 4.581 4.527 0.001 0.000 0.346 107 F C 1.653 177.411 175.800 -0.070 0.000 1.128 107 F CA 0.484 58.337 58.000 -0.246 0.000 1.268 107 F CB 0.129 38.935 39.000 -0.324 0.000 1.161 107 F HN 0.217 nan 8.300 nan 0.000 0.583 108 D N 1.859 122.393 120.400 0.224 0.000 2.483 108 D HA 0.011 4.651 4.640 0.001 0.000 0.220 108 D C 0.793 177.163 176.300 0.116 0.000 1.173 108 D CA 0.083 54.166 54.000 0.138 0.000 0.964 108 D CB 0.273 41.157 40.800 0.141 0.000 1.046 108 D HN 0.649 nan 8.370 nan 0.000 0.517 109 T N -1.010 113.597 114.554 0.089 0.000 3.163 109 T HA -0.022 4.328 4.350 0.001 0.000 0.252 109 T C 1.767 176.501 174.700 0.057 0.000 1.056 109 T CA 0.232 62.373 62.100 0.067 0.000 0.947 109 T CB -0.099 68.806 68.868 0.061 0.000 1.016 109 T HN 0.164 nan 8.240 nan 0.000 0.554 110 S N 1.748 117.481 115.700 0.055 0.000 2.402 110 S HA -0.093 4.378 4.470 0.001 0.000 0.233 110 S C 2.261 176.884 174.600 0.040 0.000 1.030 110 S CA 0.844 59.072 58.200 0.046 0.000 1.003 110 S CB -0.844 62.381 63.200 0.042 0.000 0.813 110 S HN 0.726 nan 8.310 nan 0.000 0.477 111 A N 0.967 123.811 122.820 0.039 0.000 2.168 111 A HA 0.399 4.720 4.320 0.001 0.000 0.215 111 A C 0.918 178.520 177.584 0.030 0.000 1.152 111 A CA 0.286 52.342 52.037 0.031 0.000 0.716 111 A CB -0.489 18.527 19.000 0.028 0.000 0.794 111 A HN 0.424 nan 8.150 nan 0.000 0.465 112 V N 1.398 121.333 119.914 0.035 0.000 2.614 112 V HA 0.462 4.582 4.120 0.001 0.000 0.291 112 V C 0.611 176.726 176.094 0.035 0.000 1.049 112 V CA 0.532 62.854 62.300 0.036 0.000 1.038 112 V CB 0.767 32.616 31.823 0.043 0.000 0.980 112 V HN 0.585 nan 8.190 nan 0.000 0.481 113 T N 1.948 116.522 114.554 0.032 0.000 2.864 113 T HA 0.482 4.833 4.350 0.001 0.000 0.299 113 T C -2.403 172.315 174.700 0.029 0.000 1.166 113 T CA -1.684 60.433 62.100 0.029 0.000 1.007 113 T CB 2.073 70.955 68.868 0.024 0.000 1.219 113 T HN 0.330 nan 8.240 nan 0.000 0.506 114 P HA 0.056 nan 4.420 nan 0.000 0.225 114 P C 1.309 178.622 177.300 0.023 0.000 1.148 114 P CA 0.622 63.737 63.100 0.025 0.000 0.779 114 P CB -0.000 31.712 31.700 0.020 0.000 0.780 115 S N -1.185 114.528 115.700 0.021 0.000 2.555 115 S HA 0.240 4.711 4.470 0.001 0.000 0.230 115 S C 0.844 175.456 174.600 0.021 0.000 0.978 115 S CA 0.715 58.927 58.200 0.019 0.000 0.934 115 S CB -0.286 62.923 63.200 0.016 0.000 0.766 115 S HN 0.229 nan 8.310 nan 0.000 0.533 116 A N 0.850 123.686 122.820 0.027 0.000 2.573 116 A HA 0.420 4.740 4.320 0.001 0.000 0.299 116 A C -1.100 176.512 177.584 0.045 0.000 1.060 116 A CA -0.867 51.188 52.037 0.031 0.000 0.736 116 A CB 0.775 19.788 19.000 0.023 0.000 1.280 116 A HN 0.187 nan 8.150 nan 0.000 0.401 117 E N 1.217 121.452 120.200 0.059 0.000 2.392 117 E HA 0.402 4.753 4.350 0.001 0.000 0.264 117 E C 0.722 177.384 176.600 0.103 0.000 1.024 117 E CA 0.242 56.698 56.400 0.094 0.000 0.903 117 E CB 1.114 30.884 29.700 0.117 0.000 0.963 117 E HN 0.900 nan 8.360 nan 0.000 0.432 118 A N 2.847 125.746 122.820 0.131 0.000 2.425 118 A HA 0.225 4.546 4.320 0.001 0.000 0.242 118 A C 0.506 178.164 177.584 0.123 0.000 1.077 118 A CA -0.135 51.966 52.037 0.107 0.000 0.781 118 A CB 0.287 19.360 19.000 0.122 0.000 1.020 118 A HN 0.665 nan 8.150 nan 0.000 0.494 119 T N -1.868 112.643 114.554 -0.071 0.000 2.919 119 T HA 0.481 4.831 4.350 0.001 0.000 0.282 119 T C 1.250 175.469 174.700 -0.802 0.000 1.020 119 T CA 0.110 62.018 62.100 -0.319 0.000 0.994 119 T CB 0.961 69.692 68.868 -0.227 0.000 1.180 119 T HN 1.179 nan 8.240 nan 0.000 0.566 120 S N -0.003 114.891 115.700 -1.344 0.000 2.423 120 S HA 0.008 4.478 4.470 0.001 0.000 0.231 120 S C 2.265 176.490 174.600 -0.624 0.000 1.014 120 S CA 0.562 57.862 58.200 -1.500 0.000 0.965 120 S CB -1.059 61.167 63.200 -1.624 0.000 0.785 120 S HN 1.003 nan 8.310 nan 0.000 0.495 121 A N 2.335 124.904 122.820 -0.417 0.000 1.929 121 A HA -0.035 4.285 4.320 0.001 0.000 0.216 121 A C 1.940 179.426 177.584 -0.163 0.000 1.176 121 A CA 1.327 53.227 52.037 -0.227 0.000 0.628 121 A CB -0.590 18.313 19.000 -0.163 0.000 0.816 121 A HN 0.480 nan 8.150 nan 0.000 0.444 122 D N 0.454 120.754 120.400 -0.167 0.000 2.117 122 D HA -0.064 4.577 4.640 0.001 0.000 0.198 122 D C 2.250 178.508 176.300 -0.071 0.000 0.982 122 D CA 1.474 55.422 54.000 -0.088 0.000 0.828 122 D CB -0.443 40.321 40.800 -0.061 0.000 0.967 122 D HN 0.412 nan 8.370 nan 0.000 0.464 123 A N 1.240 123.991 122.820 -0.115 0.000 1.877 123 A HA -0.174 4.147 4.320 0.001 0.000 0.216 123 A C 2.181 179.743 177.584 -0.038 0.000 1.186 123 A CA 1.369 53.370 52.037 -0.059 0.000 0.620 123 A CB -0.456 18.524 19.000 -0.033 0.000 0.822 123 A HN 0.075 nan 8.150 nan 0.000 0.443 124 M N -0.820 118.737 119.600 -0.073 0.000 2.159 124 M HA -0.103 4.377 4.480 0.001 0.000 0.263 124 M C 2.171 178.479 176.300 0.012 0.000 1.063 124 M CA 1.491 56.776 55.300 -0.025 0.000 1.110 124 M CB -1.095 31.473 32.600 -0.055 0.000 1.374 124 M HN 0.563 nan 8.290 nan 0.000 0.411 125 R N -0.460 120.039 120.500 -0.002 0.000 2.073 125 R HA -0.113 4.227 4.340 0.001 0.000 0.234 125 R C 1.971 178.313 176.300 0.070 0.000 1.134 125 R CA 1.476 57.591 56.100 0.026 0.000 0.952 125 R CB -0.113 30.192 30.300 0.009 0.000 0.850 125 R HN 0.215 nan 8.270 nan 0.000 0.433 126 V N 0.998 120.957 119.914 0.075 0.000 2.515 126 V HA -0.180 3.940 4.120 0.001 0.000 0.250 126 V C 2.428 178.664 176.094 0.237 0.000 1.058 126 V CA 1.720 64.105 62.300 0.141 0.000 1.064 126 V CB -0.504 31.374 31.823 0.093 0.000 0.675 126 V HN 0.503 nan 8.190 nan 0.000 0.461 127 A N -0.043 122.885 122.820 0.180 0.000 1.898 127 A HA -0.209 4.111 4.320 0.001 0.000 0.216 127 A C 2.183 179.917 177.584 0.249 0.000 1.181 127 A CA 1.718 53.906 52.037 0.252 0.000 0.620 127 A CB -0.376 18.717 19.000 0.154 0.000 0.819 127 A HN 0.620 nan 8.150 nan 0.000 0.442 128 E N -0.105 120.190 120.200 0.158 0.000 2.106 128 E HA -0.066 4.285 4.350 0.001 0.000 0.192 128 E C 2.305 178.984 176.600 0.131 0.000 0.984 128 E CA 0.808 57.280 56.400 0.121 0.000 0.806 128 E CB -0.295 29.450 29.700 0.074 0.000 0.750 128 E HN 0.605 nan 8.360 nan 0.000 0.458 129 A N 1.082 123.996 122.820 0.156 0.000 1.877 129 A HA -0.216 4.104 4.320 0.001 0.000 0.216 129 A C 2.037 179.733 177.584 0.187 0.000 1.186 129 A CA 1.297 53.424 52.037 0.150 0.000 0.620 129 A CB -0.783 18.312 19.000 0.159 0.000 0.822 129 A HN 0.304 nan 8.150 nan 0.000 0.443 130 Y N 0.778 121.148 120.300 0.118 0.000 2.181 130 Y HA -0.049 4.501 4.550 0.001 0.000 0.288 130 Y C 2.562 178.484 175.900 0.035 0.000 1.146 130 Y CA 1.172 59.311 58.100 0.065 0.000 1.164 130 Y CB -0.768 37.736 38.460 0.073 0.000 0.982 130 Y HN 0.260 nan 8.280 nan 0.000 0.515 131 G N -0.205 108.694 108.800 0.165 0.000 2.440 131 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 131 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 131 G C 1.732 176.606 174.900 -0.042 0.000 1.154 131 G CA 1.004 46.135 45.100 0.052 0.000 0.767 131 G HN 0.352 nan 8.290 nan 0.000 0.552 132 K N -0.140 120.252 120.400 -0.014 0.000 2.097 132 K HA -0.085 4.236 4.320 0.001 0.000 0.205 132 K C 2.542 179.091 176.600 -0.085 0.000 1.050 132 K CA 1.254 57.519 56.287 -0.037 0.000 0.938 132 K CB -0.164 32.335 32.500 -0.002 0.000 0.718 132 K HN 0.431 nan 8.250 nan 0.000 0.442 133 Q N 1.231 120.966 119.800 -0.108 0.000 2.050 133 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 133 Q C 2.058 177.903 176.000 -0.260 0.000 0.980 133 Q CA 1.231 56.944 55.803 -0.150 0.000 0.840 133 Q CB -0.022 28.627 28.738 -0.148 0.000 0.898 133 Q HN 0.267 nan 8.270 nan 0.000 0.424 134 L N 0.150 121.146 121.223 -0.378 0.000 2.083 134 L HA -0.135 4.206 4.340 0.001 0.000 0.209 134 L C 2.487 179.133 176.870 -0.373 0.000 1.083 134 L CA 0.931 55.477 54.840 -0.491 0.000 0.752 134 L CB -0.613 41.133 42.059 -0.521 0.000 0.899 134 L HN 0.302 nan 8.230 nan 0.000 0.433 135 A N -0.255 122.418 122.820 -0.246 0.000 2.172 135 A HA -0.122 4.199 4.320 0.001 0.000 0.216 135 A C 2.360 179.847 177.584 -0.162 0.000 1.154 135 A CA 1.578 53.504 52.037 -0.185 0.000 0.701 135 A CB -0.363 18.565 19.000 -0.119 0.000 0.789 135 A HN 0.532 nan 8.150 nan 0.000 0.465 136 S N -1.593 114.008 115.700 -0.164 0.000 2.502 136 S HA 0.264 4.735 4.470 0.001 0.000 0.215 136 S C 1.378 175.891 174.600 -0.145 0.000 1.009 136 S CA 0.298 58.423 58.200 -0.124 0.000 0.908 136 S CB -0.206 62.943 63.200 -0.084 0.000 0.801 136 S HN 0.370 nan 8.310 nan 0.000 0.505 137 L N 0.391 121.484 121.223 -0.217 0.000 2.515 137 L HA 0.490 4.830 4.340 0.001 0.000 0.223 137 L C 0.194 176.899 176.870 -0.275 0.000 1.079 137 L CA 0.218 54.917 54.840 -0.234 0.000 0.857 137 L CB 0.136 42.015 42.059 -0.299 0.000 1.050 137 L HN 0.211 nan 8.230 nan 0.000 0.476 138 L N 0.001 121.012 121.223 -0.354 0.000 2.319 138 L HA 0.493 4.833 4.340 0.001 0.000 0.267 138 L C -2.308 174.404 176.870 -0.264 0.000 1.011 138 L CA -2.027 52.590 54.840 -0.373 0.000 0.818 138 L CB 1.349 43.035 42.059 -0.621 0.000 1.316 138 L HN -0.219 nan 8.230 nan 0.000 0.432 139 P HA 0.219 nan 4.420 nan 0.000 0.271 139 P C -1.150 176.058 177.300 -0.154 0.000 1.216 139 P CA -0.138 62.872 63.100 -0.150 0.000 0.776 139 P CB 0.929 32.560 31.700 -0.115 0.000 0.881 140 L N 2.370 123.523 121.223 -0.117 0.000 2.334 140 L HA 0.563 4.904 4.340 0.001 0.000 0.275 140 L C 0.708 177.535 176.870 -0.071 0.000 1.036 140 L CA -0.591 54.188 54.840 -0.101 0.000 0.807 140 L CB 1.169 43.175 42.059 -0.088 0.000 1.231 140 L HN 0.390 nan 8.230 nan 0.000 0.438 141 K N 1.301 121.665 120.400 -0.059 0.000 2.513 141 K HA 0.389 4.709 4.320 0.001 0.000 0.251 141 K C -0.688 175.895 176.600 -0.028 0.000 0.939 141 K CA -0.508 55.756 56.287 -0.038 0.000 0.793 141 K CB 1.888 34.369 32.500 -0.031 0.000 1.241 141 K HN 0.710 nan 8.250 nan 0.000 0.431 142 S N 1.533 117.221 115.700 -0.021 0.000 2.564 142 S HA 0.193 4.663 4.470 0.001 0.000 0.278 142 S C 0.117 174.713 174.600 -0.008 0.000 1.333 142 S CA -0.791 57.400 58.200 -0.015 0.000 1.048 142 S CB 1.175 64.368 63.200 -0.013 0.000 0.900 142 S HN 0.307 nan 8.310 nan 0.000 0.505 143 V N 3.790 123.701 119.914 -0.005 0.000 2.313 143 V HA 0.618 4.738 4.120 0.001 0.000 0.252 143 V C 1.070 177.165 176.094 0.002 0.000 1.112 143 V CA 0.735 63.035 62.300 0.001 0.000 0.984 143 V CB -0.950 30.874 31.823 0.000 0.000 1.157 143 V HN 1.448 nan 8.190 nan 0.000 0.493 144 G N 4.158 112.960 108.800 0.004 0.000 2.692 144 G HA2 -0.144 3.816 3.960 0.001 0.000 0.686 144 G HA3 -0.144 3.816 3.960 0.001 0.000 0.686 144 G C -0.514 174.387 174.900 0.001 0.000 1.243 144 G CA -0.875 44.227 45.100 0.004 0.000 0.782 144 G HN 0.662 nan 8.290 nan 0.000 0.625 145 E N 0.483 120.684 120.200 0.002 0.000 2.480 145 E HA 0.376 4.726 4.350 0.001 0.000 0.258 145 E C 1.237 177.836 176.600 -0.002 0.000 0.984 145 E CA 1.251 57.651 56.400 -0.000 0.000 0.930 145 E CB 0.429 30.129 29.700 0.001 0.000 0.936 145 E HN 2.223 nan 8.360 nan 0.000 0.466 146 A N 2.566 125.383 122.820 -0.004 0.000 2.847 146 A HA -0.189 4.131 4.320 0.001 0.000 0.263 146 A C 0.702 178.284 177.584 -0.005 0.000 1.391 146 A CA 0.793 52.828 52.037 -0.005 0.000 0.866 146 A CB -2.170 16.828 19.000 -0.003 0.000 1.057 146 A HN 0.724 nan 8.150 nan 0.000 0.673 147 G N -1.204 107.593 108.800 -0.005 0.000 2.535 147 G HA2 0.611 4.572 3.960 0.001 0.000 0.303 147 G HA3 0.611 4.572 3.960 0.001 0.000 0.303 147 G C -2.377 172.518 174.900 -0.008 0.000 1.237 147 G CA -1.180 43.917 45.100 -0.005 0.000 0.986 147 G HN 0.281 nan 8.290 nan 0.000 0.494 148 P HA 0.183 nan 4.420 nan 0.000 0.269 148 P C -0.474 176.817 177.300 -0.015 0.000 1.209 148 P CA 0.059 63.153 63.100 -0.011 0.000 0.776 148 P CB 0.617 32.312 31.700 -0.008 0.000 0.876 149 K N 1.115 121.502 120.400 -0.021 0.000 2.156 149 K HA 0.512 4.832 4.320 0.001 0.000 0.271 149 K C -0.397 176.181 176.600 -0.036 0.000 0.995 149 K CA -0.833 55.436 56.287 -0.030 0.000 0.890 149 K CB 1.199 33.676 32.500 -0.038 0.000 1.073 149 K HN 0.289 nan 8.250 nan 0.000 0.454 150 V N -0.309 119.580 119.914 -0.042 0.000 2.962 150 V HA 0.583 4.703 4.120 0.001 0.000 0.313 150 V C -2.696 173.343 176.094 -0.091 0.000 1.099 150 V CA -2.831 59.439 62.300 -0.050 0.000 0.971 150 V CB 1.759 33.572 31.823 -0.017 0.000 1.028 150 V HN 0.623 nan 8.190 nan 0.000 0.430 151 P HA 0.198 nan 4.420 nan 0.000 0.271 151 P C -0.540 176.604 177.300 -0.261 0.000 1.216 151 P CA 0.088 63.024 63.100 -0.274 0.000 0.776 151 P CB 1.356 32.798 31.700 -0.431 0.000 0.881 152 V N 4.926 124.674 119.914 -0.275 0.000 2.333 152 V HA 0.224 4.344 4.120 0.001 0.000 0.274 152 V C 0.349 176.300 176.094 -0.239 0.000 1.028 152 V CA -0.300 61.899 62.300 -0.168 0.000 0.851 152 V CB -0.379 31.385 31.823 -0.099 0.000 1.000 152 V HN 0.361 nan 8.190 nan 0.000 0.456 153 F N 2.603 122.483 119.950 -0.118 0.000 2.389 153 F HA 0.299 4.827 4.527 0.001 0.000 0.337 153 F C 1.567 177.325 175.800 -0.071 0.000 1.112 153 F CA -0.143 57.782 58.000 -0.124 0.000 1.192 153 F CB 0.909 39.846 39.000 -0.106 0.000 1.185 153 F HN 0.504 nan 8.300 nan 0.000 0.552 154 D N 0.767 121.255 120.400 0.146 0.000 2.162 154 D HA 0.021 4.661 4.640 0.001 0.000 0.203 154 D C -0.137 176.209 176.300 0.078 0.000 0.967 154 D CA 1.355 55.402 54.000 0.078 0.000 0.840 154 D CB 0.473 41.301 40.800 0.047 0.000 0.972 154 D HN 0.050 nan 8.370 nan 0.000 0.482 155 V N 1.018 120.992 119.914 0.099 0.000 2.733 155 V HA 0.309 4.430 4.120 0.001 0.000 0.306 155 V C -0.424 175.665 176.094 -0.009 0.000 1.084 155 V CA -0.814 61.509 62.300 0.038 0.000 0.905 155 V CB 2.951 34.780 31.823 0.011 0.000 1.010 155 V HN -0.289 nan 8.190 nan 0.000 0.424 156 V N 5.597 125.482 119.914 -0.048 0.000 2.487 156 V HA 0.525 4.646 4.120 0.001 0.000 0.298 156 V C -0.369 175.686 176.094 -0.065 0.000 1.028 156 V CA -0.450 61.779 62.300 -0.118 0.000 0.860 156 V CB 1.856 33.598 31.823 -0.135 0.000 0.991 156 V HN 0.670 nan 8.190 nan 0.000 0.427 157 L N 6.126 127.329 121.223 -0.033 0.000 2.325 157 L HA 0.702 5.042 4.340 0.001 0.000 0.279 157 L C -0.682 176.178 176.870 -0.018 0.000 1.054 157 L CA -0.459 54.379 54.840 -0.003 0.000 0.804 157 L CB 1.451 43.562 42.059 0.087 0.000 1.200 157 L HN 0.399 nan 8.230 nan 0.000 0.436 158 L N 1.288 122.480 121.223 -0.052 0.000 2.424 158 L HA 0.763 5.104 4.340 0.001 0.000 0.258 158 L C 0.037 176.859 176.870 -0.080 0.000 0.995 158 L CA -0.579 54.223 54.840 -0.064 0.000 0.821 158 L CB 2.277 44.274 42.059 -0.102 0.000 1.383 158 L HN 0.668 nan 8.230 nan 0.000 0.410 159 G N 0.972 109.723 108.800 -0.082 0.000 2.735 159 G HA2 0.854 4.815 3.960 0.001 0.000 0.301 159 G HA3 0.854 4.815 3.960 0.001 0.000 0.301 159 G C -1.367 173.432 174.900 -0.168 0.000 1.279 159 G CA -0.624 44.416 45.100 -0.099 0.000 1.019 159 G HN 0.350 nan 8.290 nan 0.000 0.497 160 L N -0.330 120.777 121.223 -0.192 0.000 2.388 160 L HA 0.690 5.031 4.340 0.001 0.000 0.264 160 L C 0.451 177.118 176.870 -0.338 0.000 0.998 160 L CA -0.976 53.689 54.840 -0.293 0.000 0.817 160 L CB 2.495 44.429 42.059 -0.207 0.000 1.338 160 L HN 0.729 nan 8.230 nan 0.000 0.414 161 G N -0.636 107.842 108.800 -0.536 0.000 2.454 161 G HA2 0.383 4.343 3.960 0.001 0.000 0.329 161 G HA3 0.383 4.343 3.960 0.001 0.000 0.329 161 G C 0.709 175.566 174.900 -0.073 0.000 1.177 161 G CA 0.051 44.978 45.100 -0.288 0.000 0.951 161 G HN 0.695 nan 8.290 nan 0.000 0.485 162 S N -0.209 115.547 115.700 0.095 0.000 2.469 162 S HA -0.142 4.329 4.470 0.001 0.000 0.238 162 S C 1.408 176.265 174.600 0.428 0.000 0.998 162 S CA 1.617 59.950 58.200 0.222 0.000 0.957 162 S CB -0.085 63.250 63.200 0.226 0.000 0.764 162 S HN 0.653 nan 8.310 nan 0.000 0.514 163 D N 0.377 120.998 120.400 0.368 0.000 2.340 163 D HA 0.196 4.836 4.640 0.001 0.000 0.220 163 D C 1.422 177.993 176.300 0.452 0.000 1.039 163 D CA 0.655 54.925 54.000 0.451 0.000 0.866 163 D CB -0.647 40.382 40.800 0.382 0.000 0.913 163 D HN 0.614 nan 8.370 nan 0.000 0.523 164 G N 0.951 109.851 108.800 0.168 0.000 2.176 164 G HA2 -0.275 3.686 3.960 0.001 0.000 0.253 164 G HA3 -0.275 3.686 3.960 0.001 0.000 0.253 164 G C 0.347 175.198 174.900 -0.080 0.000 0.979 164 G CA 0.349 45.367 45.100 -0.136 0.000 0.641 164 G HN 0.816 nan 8.290 nan 0.000 0.530 165 H N -0.142 118.895 119.070 -0.055 0.000 2.534 165 H HA 0.791 5.348 4.556 0.001 0.000 0.364 165 H C -0.309 174.913 175.328 -0.177 0.000 1.328 165 H CA 0.595 56.554 56.048 -0.149 0.000 1.415 165 H CB 1.764 31.294 29.762 -0.387 0.000 1.573 165 H HN 0.285 nan 8.280 nan 0.000 0.601 166 T N -0.837 113.593 114.554 -0.207 0.000 2.868 166 T HA 0.516 4.867 4.350 0.001 0.000 0.306 166 T C -0.097 174.594 174.700 -0.015 0.000 1.224 166 T CA 0.812 62.797 62.100 -0.192 0.000 1.012 166 T CB 0.890 69.677 68.868 -0.136 0.000 1.221 166 T HN 1.237 nan 8.240 nan 0.000 0.499 167 A N 2.252 125.068 122.820 -0.007 0.000 5.578 167 A HA -0.158 4.162 4.320 0.001 0.000 0.312 167 A C 1.088 178.663 177.584 -0.016 0.000 1.861 167 A CA 1.507 53.561 52.037 0.029 0.000 0.719 167 A CB -1.950 17.087 19.000 0.061 0.000 1.323 167 A HN 1.320 nan 8.150 nan 0.000 0.387 168 S N -0.145 115.521 115.700 -0.056 0.000 2.624 168 S HA 0.480 4.950 4.470 0.001 0.000 0.246 168 S C -0.031 174.450 174.600 -0.198 0.000 1.072 168 S CA 0.019 58.119 58.200 -0.166 0.000 1.045 168 S CB -0.377 62.878 63.200 0.092 0.000 0.851 168 S HN 0.460 nan 8.310 nan 0.000 0.480 169 I N 2.648 123.087 120.570 -0.219 0.000 2.241 169 I HA 0.281 4.452 4.170 0.001 0.000 0.294 169 I C -0.651 175.381 176.117 -0.141 0.000 1.145 169 I CA -0.169 61.092 61.300 -0.065 0.000 1.261 169 I CB -0.123 37.902 38.000 0.042 0.000 1.475 169 I HN 0.142 nan 8.210 nan 0.000 0.533 170 F N 6.237 126.223 119.950 0.059 0.000 2.370 170 F HA 0.406 4.933 4.527 0.001 0.000 0.324 170 F C -1.873 173.974 175.800 0.077 0.000 1.116 170 F CA -2.636 55.389 58.000 0.042 0.000 1.123 170 F CB 0.096 39.049 39.000 -0.077 0.000 1.238 170 F HN 0.202 nan 8.300 nan 0.000 0.536 171 P HA 0.111 nan 4.420 nan 0.000 0.263 171 P C 0.477 177.875 177.300 0.163 0.000 1.195 171 P CA 1.015 64.235 63.100 0.201 0.000 0.762 171 P CB 0.311 32.130 31.700 0.198 0.000 0.799 172 G N 2.062 110.939 108.800 0.129 0.000 2.148 172 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 172 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 172 G C 0.406 175.374 174.900 0.115 0.000 0.981 172 G CA 0.337 45.499 45.100 0.103 0.000 0.670 172 G HN 0.740 nan 8.290 nan 0.000 0.528 173 S N -1.125 114.662 115.700 0.145 0.000 2.645 173 S HA 0.567 5.037 4.470 0.001 0.000 0.266 173 S C 1.199 175.881 174.600 0.136 0.000 1.258 173 S CA 0.574 58.874 58.200 0.167 0.000 0.990 173 S CB 1.701 65.034 63.200 0.223 0.000 0.967 173 S HN 0.428 nan 8.310 nan 0.000 0.556 174 Q N 0.984 120.879 119.800 0.159 0.000 2.119 174 Q HA 0.047 4.387 4.340 0.001 0.000 0.201 174 Q C 2.126 178.176 176.000 0.084 0.000 0.972 174 Q CA 2.046 57.920 55.803 0.118 0.000 0.847 174 Q CB -1.098 27.721 28.738 0.135 0.000 0.903 174 Q HN 0.906 nan 8.270 nan 0.000 0.433 175 A N 0.632 123.512 122.820 0.099 0.000 1.908 175 A HA -0.256 4.064 4.320 0.001 0.000 0.218 175 A C 2.027 179.602 177.584 -0.015 0.000 1.181 175 A CA 1.747 53.814 52.037 0.049 0.000 0.627 175 A CB -0.893 18.149 19.000 0.070 0.000 0.818 175 A HN 0.643 nan 8.150 nan 0.000 0.445 176 E N 0.078 120.285 120.200 0.011 0.000 2.171 176 E HA -0.246 4.105 4.350 0.001 0.000 0.197 176 E C 1.590 178.160 176.600 -0.050 0.000 0.997 176 E CA 1.585 57.970 56.400 -0.024 0.000 0.810 176 E CB -0.103 29.628 29.700 0.051 0.000 0.738 176 E HN 0.666 nan 8.360 nan 0.000 0.467 177 K N 0.107 120.497 120.400 -0.015 0.000 2.400 177 K HA 0.009 4.329 4.320 0.001 0.000 0.194 177 K C 0.101 176.680 176.600 -0.035 0.000 1.033 177 K CA 0.203 56.480 56.287 -0.015 0.000 1.021 177 K CB 0.289 32.796 32.500 0.011 0.000 0.808 177 K HN -0.028 nan 8.250 nan 0.000 0.505 178 E N 1.352 121.521 120.200 -0.053 0.000 1.802 178 E HA -0.013 4.337 4.350 0.001 0.000 0.265 178 E C 0.396 176.940 176.600 -0.092 0.000 1.168 178 E CA 0.123 56.491 56.400 -0.053 0.000 1.033 178 E CB 0.385 30.066 29.700 -0.032 0.000 1.095 178 E HN 0.216 nan 8.360 nan 0.000 0.436 179 T N -2.227 112.282 114.554 -0.075 0.000 3.003 179 T HA -0.029 4.321 4.350 0.001 0.000 0.261 179 T C 0.904 175.581 174.700 -0.038 0.000 1.003 179 T CA -0.064 61.989 62.100 -0.080 0.000 0.917 179 T CB 0.103 68.925 68.868 -0.077 0.000 1.084 179 T HN 0.209 nan 8.240 nan 0.000 0.522 180 D N 1.094 121.480 120.400 -0.024 0.000 2.339 180 D HA 0.300 4.940 4.640 0.001 0.000 0.217 180 D C 1.740 178.035 176.300 -0.009 0.000 1.050 180 D CA 0.640 54.633 54.000 -0.012 0.000 0.856 180 D CB -0.515 40.281 40.800 -0.007 0.000 0.922 180 D HN 0.570 nan 8.370 nan 0.000 0.518 181 G N 0.547 109.340 108.800 -0.011 0.000 2.176 181 G HA2 -0.347 3.614 3.960 0.001 0.000 0.232 181 G HA3 -0.347 3.614 3.960 0.001 0.000 0.232 181 G C 1.105 176.002 174.900 -0.004 0.000 0.986 181 G CA 0.302 45.398 45.100 -0.007 0.000 0.643 181 G HN 0.410 nan 8.290 nan 0.000 0.522 182 K N -0.485 119.913 120.400 -0.003 0.000 2.288 182 K HA 0.274 4.594 4.320 0.001 0.000 0.201 182 K C 0.601 177.205 176.600 0.006 0.000 1.048 182 K CA 1.114 57.401 56.287 0.000 0.000 0.956 182 K CB 0.432 32.933 32.500 0.001 0.000 0.746 182 K HN 0.310 nan 8.250 nan 0.000 0.461 183 V N 1.370 121.290 119.914 0.009 0.000 2.407 183 V HA 0.053 4.174 4.120 0.001 0.000 0.291 183 V C 0.940 177.052 176.094 0.031 0.000 1.018 183 V CA -0.368 61.946 62.300 0.022 0.000 0.842 183 V CB 1.788 33.626 31.823 0.024 0.000 0.996 183 V HN -0.147 nan 8.190 nan 0.000 0.426 184 V N 5.110 125.051 119.914 0.046 0.000 2.446 184 V HA 0.060 4.180 4.120 0.001 0.000 0.244 184 V C 0.503 176.666 176.094 0.115 0.000 1.039 184 V CA 1.068 63.406 62.300 0.063 0.000 1.045 184 V CB 0.510 32.360 31.823 0.044 0.000 0.681 184 V HN 0.606 nan 8.190 nan 0.000 0.459 185 V N -0.554 119.444 119.914 0.140 0.000 2.638 185 V HA 0.600 4.721 4.120 0.001 0.000 0.306 185 V C -0.259 175.923 176.094 0.147 0.000 1.052 185 V CA -0.123 62.297 62.300 0.199 0.000 0.885 185 V CB 1.727 33.747 31.823 0.328 0.000 0.999 185 V HN 0.256 nan 8.190 nan 0.000 0.424 186 S N 2.551 118.328 115.700 0.128 0.000 2.837 186 S HA 0.923 5.393 4.470 0.001 0.000 0.314 186 S C -0.551 174.118 174.600 0.115 0.000 1.098 186 S CA -0.004 58.258 58.200 0.103 0.000 0.903 186 S CB 2.024 65.272 63.200 0.080 0.000 1.310 186 S HN 1.167 nan 8.310 nan 0.000 0.581 187 V N -1.898 118.102 119.914 0.144 0.000 3.158 187 V HA 1.080 5.201 4.120 0.001 0.000 0.311 187 V C -0.085 176.205 176.094 0.327 0.000 1.181 187 V CA -0.141 62.293 62.300 0.223 0.000 1.054 187 V CB 1.027 32.982 31.823 0.220 0.000 1.085 187 V HN 1.293 nan 8.190 nan 0.000 0.446 188 G N -0.337 108.738 108.800 0.458 0.000 2.519 188 G HA2 0.571 4.532 3.960 0.001 0.000 0.292 188 G HA3 0.571 4.532 3.960 0.001 0.000 0.292 188 G C -2.332 172.592 174.900 0.039 0.000 1.507 188 G CA -0.551 44.764 45.100 0.357 0.000 0.806 188 G HN 1.127 nan 8.290 nan 0.000 0.523 189 F N 2.531 122.151 119.950 -0.549 0.000 2.520 189 F HA 0.708 5.236 4.527 0.001 0.000 0.322 189 F C -1.874 173.299 175.800 -1.044 0.000 1.103 189 F CA -2.185 55.217 58.000 -0.996 0.000 0.926 189 F CB 2.668 40.785 39.000 -1.470 0.000 1.154 189 F HN 0.321 nan 8.300 nan 0.000 0.453 190 P HA 0.042 nan 4.420 nan 0.000 0.267 190 P C -0.631 176.107 177.300 -0.937 0.000 1.200 190 P CA -0.015 61.962 63.100 -1.873 0.000 0.772 190 P CB 0.777 31.725 31.700 -1.252 0.000 0.855 191 S N 0.766 116.044 115.700 -0.704 0.000 2.606 191 S HA -0.000 4.470 4.470 0.001 0.000 0.257 191 S C 1.420 175.921 174.600 -0.164 0.000 1.327 191 S CA -0.135 57.928 58.200 -0.228 0.000 0.984 191 S CB 0.406 63.597 63.200 -0.015 0.000 0.941 191 S HN 0.516 nan 8.310 nan 0.000 0.576 192 E N 1.013 121.172 120.200 -0.067 0.000 2.114 192 E HA -0.203 4.148 4.350 0.001 0.000 0.199 192 E C 1.838 178.415 176.600 -0.038 0.000 1.008 192 E CA 2.457 58.831 56.400 -0.042 0.000 0.810 192 E CB -1.010 28.680 29.700 -0.016 0.000 0.739 192 E HN 0.889 nan 8.360 nan 0.000 0.456 193 T N -2.114 112.433 114.554 -0.012 0.000 3.129 193 T HA 0.158 4.508 4.350 0.001 0.000 0.251 193 T C 0.747 175.453 174.700 0.011 0.000 1.117 193 T CA -0.089 62.019 62.100 0.013 0.000 1.034 193 T CB 0.025 68.924 68.868 0.052 0.000 0.968 193 T HN -0.075 nan 8.240 nan 0.000 0.526 194 M N 2.176 121.753 119.600 -0.039 0.000 2.537 194 M HA 0.616 5.096 4.480 0.001 0.000 0.324 194 M C -0.277 175.942 176.300 -0.136 0.000 1.187 194 M CA -0.740 54.534 55.300 -0.044 0.000 0.993 194 M CB 1.970 34.557 32.600 -0.022 0.000 1.666 194 M HN 0.373 nan 8.290 nan 0.000 0.461 195 K N 0.959 121.302 120.400 -0.096 0.000 2.555 195 K HA 0.787 5.108 4.320 0.001 0.000 0.279 195 K C -2.949 173.597 176.600 -0.089 0.000 0.986 195 K CA -1.321 54.889 56.287 -0.129 0.000 0.880 195 K CB 1.073 33.525 32.500 -0.079 0.000 1.474 195 K HN 0.400 nan 8.250 nan 0.000 0.433 196 P HA 0.099 nan 4.420 nan 0.000 0.271 196 P C -0.931 176.210 177.300 -0.266 0.000 1.218 196 P CA -0.441 62.578 63.100 -0.134 0.000 0.780 196 P CB 0.492 32.141 31.700 -0.085 0.000 0.901 197 K N 1.789 122.043 120.400 -0.244 0.000 2.449 197 K HA 0.271 4.592 4.320 0.001 0.000 0.237 197 K C -0.009 176.396 176.600 -0.325 0.000 1.265 197 K CA -0.209 55.855 56.287 -0.372 0.000 1.193 197 K CB -0.607 31.843 32.500 -0.083 0.000 1.515 197 K HN 0.281 nan 8.250 nan 0.000 0.259 198 V N 0.568 120.162 119.914 -0.533 0.000 2.925 198 V HA 0.421 4.542 4.120 0.001 0.000 0.311 198 V C -1.060 174.851 176.094 -0.305 0.000 1.104 198 V CA -1.167 61.020 62.300 -0.189 0.000 0.954 198 V CB 1.490 33.287 31.823 -0.043 0.000 1.022 198 V HN 0.572 nan 8.190 nan 0.000 0.427 199 W N 5.053 126.419 121.300 0.110 0.000 2.187 199 W HA 0.441 5.101 4.660 0.001 0.000 0.348 199 W C 0.660 177.166 176.519 -0.021 0.000 1.282 199 W CA 0.171 57.597 57.345 0.135 0.000 1.271 199 W CB 0.426 29.991 29.460 0.176 0.000 1.170 199 W HN 0.462 nan 8.180 nan 0.000 0.583 200 R N 1.272 121.925 120.500 0.254 0.000 2.867 200 R HA 0.687 5.027 4.340 0.001 0.000 0.268 200 R C -0.964 175.380 176.300 0.074 0.000 1.014 200 R CA -1.202 54.952 56.100 0.091 0.000 0.946 200 R CB 0.497 30.840 30.300 0.072 0.000 1.208 200 R HN 0.349 nan 8.270 nan 0.000 0.477 201 V N -2.479 117.349 119.914 -0.145 0.000 2.769 201 V HA 0.897 5.018 4.120 0.001 0.000 0.312 201 V C -0.189 175.789 176.094 -0.192 0.000 1.061 201 V CA -0.606 61.556 62.300 -0.230 0.000 0.931 201 V CB 1.975 33.431 31.823 -0.612 0.000 1.010 201 V HN 0.864 nan 8.190 nan 0.000 0.433 202 T N 2.810 117.369 114.554 0.009 0.000 2.886 202 T HA 0.512 4.862 4.350 0.001 0.000 0.330 202 T C -0.881 173.928 174.700 0.182 0.000 1.488 202 T CA -0.613 61.552 62.100 0.108 0.000 1.054 202 T CB 1.381 70.294 68.868 0.075 0.000 1.348 202 T HN 0.843 nan 8.240 nan 0.000 0.489 203 L N 3.624 124.969 121.223 0.203 0.000 2.483 203 L HA 0.354 4.695 4.340 0.001 0.000 0.276 203 L C 1.300 178.227 176.870 0.095 0.000 1.213 203 L CA -0.432 54.516 54.840 0.180 0.000 0.843 203 L CB 0.736 42.879 42.059 0.141 0.000 1.107 203 L HN 0.861 nan 8.230 nan 0.000 0.487 204 S N 1.690 117.428 115.700 0.064 0.000 2.632 204 S HA 0.269 4.739 4.470 0.001 0.000 0.267 204 S C -1.935 172.597 174.600 -0.114 0.000 1.276 204 S CA -1.226 56.959 58.200 -0.025 0.000 0.998 204 S CB 1.225 64.415 63.200 -0.016 0.000 0.953 204 S HN 0.392 nan 8.310 nan 0.000 0.547 205 P HA -0.059 nan 4.420 nan 0.000 0.218 205 P C 1.564 178.734 177.300 -0.217 0.000 1.148 205 P CA 1.853 64.568 63.100 -0.641 0.000 0.822 205 P CB -0.234 30.761 31.700 -1.175 0.000 0.784 206 A N -0.928 121.812 122.820 -0.134 0.000 1.883 206 A HA -0.208 4.113 4.320 0.001 0.000 0.217 206 A C 2.251 179.845 177.584 0.017 0.000 1.186 206 A CA 2.524 54.538 52.037 -0.039 0.000 0.624 206 A CB -1.872 17.109 19.000 -0.031 0.000 0.822 206 A HN 0.151 nan 8.150 nan 0.000 0.444 207 T N 0.379 114.954 114.554 0.035 0.000 2.708 207 T HA -0.100 4.251 4.350 0.001 0.000 0.266 207 T C 1.791 176.564 174.700 0.121 0.000 1.037 207 T CA 1.523 63.677 62.100 0.089 0.000 1.146 207 T CB -0.443 68.506 68.868 0.135 0.000 0.865 207 T HN 0.425 nan 8.240 nan 0.000 0.435 208 I N 1.154 121.792 120.570 0.113 0.000 2.264 208 I HA -0.170 4.000 4.170 0.001 0.000 0.248 208 I C 2.324 178.525 176.117 0.140 0.000 1.111 208 I CA 1.135 62.517 61.300 0.136 0.000 1.382 208 I CB -0.371 37.759 38.000 0.216 0.000 1.060 208 I HN 0.267 nan 8.210 nan 0.000 0.418 209 M N -0.425 119.259 119.600 0.139 0.000 2.557 209 M HA -0.108 4.373 4.480 0.001 0.000 0.259 209 M C 1.418 177.770 176.300 0.085 0.000 1.086 209 M CA 1.080 56.453 55.300 0.122 0.000 1.096 209 M CB -0.440 32.230 32.600 0.117 0.000 1.424 209 M HN 0.289 nan 8.290 nan 0.000 0.488 210 Q N -0.134 119.713 119.800 0.078 0.000 2.282 210 Q HA 0.318 4.659 4.340 0.001 0.000 0.206 210 Q C 0.407 176.447 176.000 0.067 0.000 0.878 210 Q CA 0.019 55.857 55.803 0.058 0.000 0.944 210 Q CB 0.121 28.882 28.738 0.038 0.000 1.100 210 Q HN 0.387 nan 8.270 nan 0.000 0.509 211 A N 1.077 123.954 122.820 0.094 0.000 2.462 211 A HA 0.106 4.426 4.320 0.001 0.000 0.243 211 A C 1.034 178.657 177.584 0.066 0.000 1.076 211 A CA -0.138 51.962 52.037 0.105 0.000 0.773 211 A CB 0.373 19.439 19.000 0.109 0.000 1.010 211 A HN 0.215 nan 8.150 nan 0.000 0.493 212 R N 0.987 121.522 120.500 0.059 0.000 2.148 212 R HA -0.031 4.310 4.340 0.001 0.000 0.227 212 R C -0.371 175.948 176.300 0.032 0.000 1.103 212 R CA 0.983 57.106 56.100 0.039 0.000 0.983 212 R CB -0.051 30.269 30.300 0.033 0.000 0.874 212 R HN 0.738 nan 8.270 nan 0.000 0.451 213 N N -0.016 118.702 118.700 0.030 0.000 2.425 213 N HA 0.217 4.957 4.740 0.001 0.000 0.289 213 N C -1.613 173.892 175.510 -0.009 0.000 1.074 213 N CA -0.333 52.721 53.050 0.007 0.000 0.905 213 N CB 3.157 41.646 38.487 0.003 0.000 1.586 213 N HN -0.230 nan 8.380 nan 0.000 0.490 214 V N 3.108 122.999 119.914 -0.038 0.000 2.444 214 V HA 0.552 4.672 4.120 0.001 0.000 0.294 214 V C -0.091 175.918 176.094 -0.143 0.000 1.022 214 V CA -0.584 61.669 62.300 -0.078 0.000 0.850 214 V CB 1.703 33.479 31.823 -0.078 0.000 0.992 214 V HN 0.522 nan 8.190 nan 0.000 0.426 215 I N 5.059 125.547 120.570 -0.137 0.000 2.389 215 I HA 0.475 4.645 4.170 0.001 0.000 0.288 215 I C -0.579 175.421 176.117 -0.195 0.000 0.999 215 I CA -0.814 60.388 61.300 -0.164 0.000 1.129 215 I CB 2.041 39.990 38.000 -0.086 0.000 1.288 215 I HN 0.261 nan 8.210 nan 0.000 0.444 216 V N 7.519 127.249 119.914 -0.307 0.000 2.370 216 V HA 0.361 4.482 4.120 0.001 0.000 0.283 216 V C -0.275 175.749 176.094 -0.117 0.000 1.023 216 V CA -0.517 61.627 62.300 -0.260 0.000 0.857 216 V CB 1.472 33.021 31.823 -0.457 0.000 0.985 216 V HN 0.383 nan 8.190 nan 0.000 0.443 217 L N 5.345 126.522 121.223 -0.076 0.000 2.294 217 L HA 0.865 5.205 4.340 0.001 0.000 0.283 217 L C 0.206 177.057 176.870 -0.032 0.000 1.015 217 L CA 0.079 54.893 54.840 -0.043 0.000 0.831 217 L CB 1.361 43.378 42.059 -0.069 0.000 1.217 217 L HN 0.759 nan 8.230 nan 0.000 0.420 218 A N 1.807 124.628 122.820 0.003 0.000 2.549 218 A HA 0.956 5.276 4.320 0.001 0.000 0.297 218 A C -0.433 177.153 177.584 0.003 0.000 1.061 218 A CA -0.235 51.796 52.037 -0.010 0.000 0.690 218 A CB 1.907 20.899 19.000 -0.014 0.000 1.287 218 A HN 0.605 nan 8.150 nan 0.000 0.402 219 T N -1.828 112.720 114.554 -0.010 0.000 2.816 219 T HA 0.903 5.253 4.350 0.001 0.000 0.299 219 T C -0.004 174.695 174.700 -0.001 0.000 1.230 219 T CA -0.154 61.946 62.100 0.001 0.000 1.007 219 T CB 1.257 70.126 68.868 0.003 0.000 1.289 219 T HN 2.730 nan 8.240 nan 0.000 0.508 220 G N -0.563 108.242 108.800 0.008 0.000 3.069 220 G HA2 0.455 4.416 3.960 0.001 0.000 0.686 220 G HA3 0.455 4.416 3.960 0.001 0.000 0.686 220 G C 0.567 175.481 174.900 0.024 0.000 1.161 220 G CA -0.185 44.925 45.100 0.017 0.000 0.804 220 G HN 1.590 nan 8.290 nan 0.000 0.608 221 A N 1.394 124.234 122.820 0.033 0.000 1.969 221 A HA 0.081 4.401 4.320 0.001 0.000 0.218 221 A C 2.147 179.777 177.584 0.077 0.000 1.169 221 A CA 2.093 54.156 52.037 0.045 0.000 0.635 221 A CB -0.208 18.816 19.000 0.039 0.000 0.810 221 A HN 1.418 nan 8.150 nan 0.000 0.445 222 E N 0.706 120.957 120.200 0.084 0.000 2.478 222 E HA -0.130 4.221 4.350 0.001 0.000 0.198 222 E C 0.860 177.581 176.600 0.202 0.000 1.046 222 E CA 1.034 57.516 56.400 0.137 0.000 0.870 222 E CB -0.232 29.534 29.700 0.111 0.000 0.818 222 E HN 0.648 nan 8.360 nan 0.000 0.527 223 K N -0.046 120.413 120.400 0.098 0.000 2.374 223 K HA 0.135 4.456 4.320 0.001 0.000 0.202 223 K C 2.160 178.702 176.600 -0.097 0.000 1.040 223 K CA 0.530 56.805 56.287 -0.021 0.000 1.085 223 K CB 0.695 33.153 32.500 -0.071 0.000 0.873 223 K HN 0.132 nan 8.250 nan 0.000 0.539 224 K N 2.117 122.534 120.400 0.028 0.000 2.044 224 K HA -0.174 4.147 4.320 0.001 0.000 0.210 224 K C 1.545 178.151 176.600 0.009 0.000 1.049 224 K CA 1.814 58.110 56.287 0.015 0.000 0.927 224 K CB -1.551 30.989 32.500 0.066 0.000 0.713 224 K HN 0.598 nan 8.250 nan 0.000 0.443 225 W N 0.592 121.884 121.300 -0.013 0.000 2.392 225 W HA -0.119 4.542 4.660 0.001 0.000 0.279 225 W C 1.317 177.825 176.519 -0.019 0.000 1.225 225 W CA 1.241 58.580 57.345 -0.011 0.000 1.233 225 W CB -1.067 28.392 29.460 -0.002 0.000 1.122 225 W HN 0.068 nan 8.180 nan 0.000 0.561 226 V N 1.844 121.140 119.914 -1.029 0.000 2.323 226 V HA -0.291 3.829 4.120 0.001 0.000 0.244 226 V C 2.675 178.491 176.094 -0.465 0.000 1.041 226 V CA 2.022 63.709 62.300 -1.022 0.000 1.025 226 V CB -1.241 30.041 31.823 -0.903 0.000 0.656 226 V HN 0.050 nan 8.190 nan 0.000 0.451 227 V N 0.416 120.135 119.914 -0.325 0.000 2.343 227 V HA -0.254 3.867 4.120 0.001 0.000 0.247 227 V C 2.303 178.261 176.094 -0.226 0.000 1.051 227 V CA 2.204 64.344 62.300 -0.268 0.000 1.036 227 V CB -0.716 30.974 31.823 -0.223 0.000 0.654 227 V HN 0.552 nan 8.190 nan 0.000 0.451 228 D N 0.699 121.014 120.400 -0.141 0.000 2.144 228 D HA -0.105 4.535 4.640 0.001 0.000 0.199 228 D C 2.193 178.469 176.300 -0.040 0.000 0.984 228 D CA 1.593 55.554 54.000 -0.064 0.000 0.834 228 D CB -0.570 40.240 40.800 0.016 0.000 0.955 228 D HN 0.485 nan 8.370 nan 0.000 0.465 229 G N 0.236 109.005 108.800 -0.052 0.000 2.471 229 G HA2 -0.134 3.827 3.960 0.001 0.000 0.219 229 G HA3 -0.134 3.827 3.960 0.001 0.000 0.219 229 G C 1.690 176.554 174.900 -0.059 0.000 1.125 229 G CA 0.143 45.234 45.100 -0.014 0.000 0.775 229 G HN 0.272 nan 8.290 nan 0.000 0.548 230 I N -0.175 120.325 120.570 -0.117 0.000 2.585 230 I HA 0.094 4.264 4.170 0.001 0.000 0.254 230 I C 2.325 178.425 176.117 -0.029 0.000 1.129 230 I CA 0.386 61.625 61.300 -0.102 0.000 1.455 230 I CB 0.023 37.955 38.000 -0.113 0.000 1.111 230 I HN 0.081 nan 8.210 nan 0.000 0.433 231 L N 0.811 122.002 121.223 -0.053 0.000 2.270 231 L HA 0.162 4.503 4.340 0.001 0.000 0.210 231 L C 1.448 178.346 176.870 0.047 0.000 1.104 231 L CA -0.252 54.600 54.840 0.019 0.000 0.804 231 L CB -0.507 41.481 42.059 -0.118 0.000 0.937 231 L HN 0.090 nan 8.230 nan 0.000 0.450 232 A N 0.752 123.583 122.820 0.019 0.000 2.546 232 A HA -0.070 4.251 4.320 0.001 0.000 0.243 232 A C 0.619 178.233 177.584 0.049 0.000 1.063 232 A CA 0.060 52.117 52.037 0.033 0.000 0.757 232 A CB 0.032 19.057 19.000 0.042 0.000 0.991 232 A HN 0.264 nan 8.150 nan 0.000 0.503 233 D N 0.577 121.007 120.400 0.050 0.000 2.117 233 D HA -0.016 4.625 4.640 0.001 0.000 0.198 233 D C 0.401 176.727 176.300 0.043 0.000 0.982 233 D CA 1.940 55.973 54.000 0.054 0.000 0.828 233 D CB 0.046 40.874 40.800 0.046 0.000 0.967 233 D HN 0.503 nan 8.370 nan 0.000 0.464 234 T N 0.783 115.361 114.554 0.041 0.000 2.772 234 T HA 0.650 5.001 4.350 0.001 0.000 0.288 234 T C -0.096 174.642 174.700 0.063 0.000 0.994 234 T CA -0.757 61.370 62.100 0.044 0.000 0.951 234 T CB 1.520 70.410 68.868 0.035 0.000 0.933 234 T HN 0.103 nan 8.240 nan 0.000 0.447 235 A N 2.748 125.610 122.820 0.071 0.000 2.267 235 A HA 0.662 4.982 4.320 0.001 0.000 0.271 235 A C -0.141 177.548 177.584 0.176 0.000 1.131 235 A CA -0.087 52.011 52.037 0.101 0.000 0.818 235 A CB 0.184 19.227 19.000 0.072 0.000 1.118 235 A HN 0.962 nan 8.150 nan 0.000 0.501 236 H N -0.689 118.415 119.070 0.057 0.000 3.212 236 H HA 0.277 4.834 4.556 0.001 0.000 0.306 236 H C -0.880 174.496 175.328 0.079 0.000 1.198 236 H CA -0.520 55.562 56.048 0.055 0.000 1.532 236 H CB 0.205 29.995 29.762 0.046 0.000 2.133 236 H HN 0.643 nan 8.280 nan 0.000 0.395 237 K N 2.314 122.554 120.400 -0.266 0.000 3.278 237 K HA -0.130 4.190 4.320 0.001 0.000 0.270 237 K C -0.071 176.542 176.600 0.023 0.000 0.955 237 K CA 0.909 57.072 56.287 -0.206 0.000 0.723 237 K CB -1.875 30.367 32.500 -0.429 0.000 1.382 237 K HN 0.721 nan 8.250 nan 0.000 0.461 238 A N 1.691 124.557 122.820 0.078 0.000 2.425 238 A HA 0.416 4.736 4.320 0.001 0.000 0.242 238 A C -1.154 176.541 177.584 0.185 0.000 1.077 238 A CA -0.705 51.413 52.037 0.135 0.000 0.781 238 A CB 0.023 19.068 19.000 0.074 0.000 1.020 238 A HN 0.229 nan 8.150 nan 0.000 0.494 239 P HA 0.232 nan 4.420 nan 0.000 0.278 239 P C 0.919 178.249 177.300 0.049 0.000 1.258 239 P CA -0.516 62.615 63.100 0.051 0.000 0.811 239 P CB 0.901 32.395 31.700 -0.345 0.000 1.063 240 V N 1.554 121.523 119.914 0.092 0.000 2.282 240 V HA -0.294 3.827 4.120 0.001 0.000 0.249 240 V C 2.648 178.835 176.094 0.155 0.000 1.057 240 V CA 2.894 65.289 62.300 0.159 0.000 1.032 240 V CB -1.793 30.142 31.823 0.186 0.000 0.645 240 V HN 0.742 nan 8.190 nan 0.000 0.447 241 A N -0.314 122.477 122.820 -0.048 0.000 2.194 241 A HA -0.267 4.053 4.320 0.001 0.000 0.220 241 A C 2.316 179.666 177.584 -0.390 0.000 1.162 241 A CA 1.752 53.595 52.037 -0.324 0.000 0.674 241 A CB -0.803 18.026 19.000 -0.286 0.000 0.789 241 A HN 0.536 nan 8.150 nan 0.000 0.470 242 R N -0.355 120.041 120.500 -0.173 0.000 2.293 242 R HA -0.140 4.201 4.340 0.001 0.000 0.219 242 R C 1.600 177.807 176.300 -0.155 0.000 1.091 242 R CA 1.453 57.462 56.100 -0.153 0.000 1.004 242 R CB -0.486 29.777 30.300 -0.061 0.000 0.865 242 R HN 0.723 nan 8.270 nan 0.000 0.469 243 F N -0.812 119.097 119.950 -0.069 0.000 2.451 243 F HA -0.024 4.503 4.527 0.001 0.000 0.299 243 F C 1.220 176.962 175.800 -0.097 0.000 1.101 243 F CA 0.538 58.495 58.000 -0.072 0.000 1.436 243 F CB -0.516 38.462 39.000 -0.037 0.000 1.074 243 F HN -0.075 nan 8.300 nan 0.000 0.553 244 L N 0.341 121.193 121.223 -0.618 0.000 2.353 244 L HA -0.118 4.223 4.340 0.001 0.000 0.220 244 L C 2.552 179.240 176.870 -0.304 0.000 1.133 244 L CA 0.961 55.558 54.840 -0.404 0.000 0.798 244 L CB -0.671 41.173 42.059 -0.359 0.000 0.922 244 L HN 0.157 nan 8.230 nan 0.000 0.445 245 R N -0.094 120.088 120.500 -0.530 0.000 2.193 245 R HA -0.090 4.250 4.340 0.001 0.000 0.229 245 R C 1.999 178.061 176.300 -0.397 0.000 1.110 245 R CA 1.058 56.574 56.100 -0.973 0.000 0.988 245 R CB -0.348 29.494 30.300 -0.763 0.000 0.871 245 R HN 0.391 nan 8.270 nan 0.000 0.458 246 G N -0.325 108.394 108.800 -0.136 0.000 3.141 246 G HA2 -0.020 3.940 3.960 0.001 0.000 0.218 246 G HA3 -0.020 3.940 3.960 0.001 0.000 0.218 246 G C 0.183 175.115 174.900 0.053 0.000 1.170 246 G CA -0.446 44.650 45.100 -0.007 0.000 0.769 246 G HN 0.173 nan 8.290 nan 0.000 0.546 247 C N 1.282 120.621 119.300 0.066 0.000 2.657 247 C HA 0.169 4.629 4.460 0.001 0.000 0.420 247 C C 1.580 176.631 174.990 0.102 0.000 1.323 247 C CA -0.237 58.842 59.018 0.101 0.000 1.894 247 C CB 0.902 28.706 27.740 0.106 0.000 2.681 247 C HN 0.493 nan 8.230 nan 0.000 0.613 248 E N 1.117 121.366 120.200 0.082 0.000 2.400 248 E HA 0.095 4.446 4.350 0.001 0.000 0.195 248 E C 1.218 177.857 176.600 0.064 0.000 1.012 248 E CA 0.242 56.683 56.400 0.069 0.000 0.875 248 E CB 0.142 29.873 29.700 0.052 0.000 0.859 248 E HN 0.891 nan 8.360 nan 0.000 0.498 249 G N 0.906 109.744 108.800 0.064 0.000 2.606 249 G HA2 0.177 4.138 3.960 0.001 0.000 0.262 249 G HA3 0.177 4.138 3.960 0.001 0.000 0.262 249 G C 0.054 174.983 174.900 0.049 0.000 1.394 249 G CA -0.607 44.523 45.100 0.050 0.000 1.044 249 G HN -0.044 nan 8.290 nan 0.000 0.553 250 N N -0.136 118.581 118.700 0.029 0.000 2.470 250 N HA 0.277 5.018 4.740 0.001 0.000 0.268 250 N C -0.644 174.865 175.510 -0.002 0.000 1.136 250 N CA 0.007 53.066 53.050 0.015 0.000 0.961 250 N CB 1.922 40.411 38.487 0.004 0.000 1.067 250 N HN 0.074 nan 8.380 nan 0.000 0.468 251 V N 1.639 121.551 119.914 -0.004 0.000 2.459 251 V HA 0.411 4.532 4.120 0.001 0.000 0.295 251 V C -0.003 176.032 176.094 -0.099 0.000 1.029 251 V CA -0.474 61.795 62.300 -0.052 0.000 0.874 251 V CB 1.650 33.517 31.823 0.072 0.000 0.985 251 V HN 0.596 nan 8.190 nan 0.000 0.438 252 S N 4.122 119.696 115.700 -0.210 0.000 2.536 252 S HA 0.765 5.236 4.470 0.001 0.000 0.287 252 S C -1.147 173.266 174.600 -0.310 0.000 1.101 252 S CA -0.411 57.705 58.200 -0.140 0.000 0.950 252 S CB 1.468 64.626 63.200 -0.070 0.000 1.056 252 S HN 0.439 nan 8.310 nan 0.000 0.481 253 F N 2.034 121.968 119.950 -0.025 0.000 2.467 253 F HA 0.524 5.051 4.527 0.001 0.000 0.336 253 F C -0.292 175.513 175.800 0.009 0.000 1.123 253 F CA -0.725 57.263 58.000 -0.020 0.000 0.964 253 F CB 1.071 40.050 39.000 -0.034 0.000 1.136 253 F HN 0.234 nan 8.300 nan 0.000 0.447 254 L N 5.873 127.190 121.223 0.156 0.000 2.295 254 L HA 0.582 4.922 4.340 0.001 0.000 0.281 254 L C -0.749 176.223 176.870 0.170 0.000 1.018 254 L CA -0.354 54.589 54.840 0.171 0.000 0.841 254 L CB 0.848 42.948 42.059 0.067 0.000 1.218 254 L HN 0.532 nan 8.230 nan 0.000 0.424 255 L N 1.910 123.251 121.223 0.197 0.000 2.279 255 L HA 0.626 4.966 4.340 0.001 0.000 0.262 255 L C -0.508 176.439 176.870 0.127 0.000 1.019 255 L CA -1.020 53.893 54.840 0.123 0.000 0.823 255 L CB 2.031 44.128 42.059 0.065 0.000 1.358 255 L HN 0.502 nan 8.230 nan 0.000 0.432 256 D N 0.006 120.450 120.400 0.072 0.000 2.385 256 D HA 0.283 4.923 4.640 0.001 0.000 0.254 256 D C 0.649 176.963 176.300 0.023 0.000 1.053 256 D CA -0.123 53.915 54.000 0.062 0.000 0.992 256 D CB 1.613 42.440 40.800 0.047 0.000 1.145 256 D HN 0.453 nan 8.370 nan 0.000 0.523 257 K N 0.793 121.202 120.400 0.015 0.000 2.044 257 K HA -0.220 4.101 4.320 0.001 0.000 0.210 257 K C 1.929 178.529 176.600 0.000 0.000 1.049 257 K CA 2.267 58.553 56.287 -0.001 0.000 0.927 257 K CB -1.166 31.334 32.500 0.000 0.000 0.713 257 K HN 0.600 nan 8.250 nan 0.000 0.443 258 E N 0.123 120.327 120.200 0.008 0.000 2.058 258 E HA -0.061 4.290 4.350 0.001 0.000 0.194 258 E C 1.889 178.493 176.600 0.007 0.000 0.997 258 E CA 1.221 57.627 56.400 0.009 0.000 0.801 258 E CB -0.258 29.450 29.700 0.014 0.000 0.746 258 E HN 0.625 nan 8.360 nan 0.000 0.450 259 I N -0.497 120.075 120.570 0.003 0.000 2.617 259 I HA -0.071 4.099 4.170 0.001 0.000 0.256 259 I C 1.099 177.203 176.117 -0.023 0.000 1.167 259 I CA 0.698 61.994 61.300 -0.007 0.000 1.469 259 I CB 0.116 38.108 38.000 -0.013 0.000 1.098 259 I HN 0.047 nan 8.210 nan 0.000 0.436 260 A N -0.110 122.697 122.820 -0.022 0.000 2.577 260 A HA 0.068 4.388 4.320 0.001 0.000 0.280 260 A C 1.748 179.313 177.584 -0.031 0.000 1.331 260 A CA -0.204 51.810 52.037 -0.038 0.000 0.935 260 A CB -0.428 18.547 19.000 -0.041 0.000 1.082 260 A HN 0.501 nan 8.150 nan 0.000 0.525 261 E N 0.690 120.879 120.200 -0.017 0.000 2.051 261 E HA -0.216 4.134 4.350 0.001 0.000 0.192 261 E C 1.182 177.774 176.600 -0.013 0.000 0.991 261 E CA 1.706 58.099 56.400 -0.011 0.000 0.799 261 E CB -0.063 29.637 29.700 0.001 0.000 0.748 261 E HN 0.671 nan 8.360 nan 0.000 0.449 262 N N -0.167 118.527 118.700 -0.011 0.000 2.512 262 N HA -0.009 4.731 4.740 0.001 0.000 0.183 262 N C -0.336 175.160 175.510 -0.023 0.000 1.073 262 N CA 0.239 53.283 53.050 -0.009 0.000 0.911 262 N CB 0.037 38.526 38.487 0.003 0.000 0.964 262 N HN 0.042 nan 8.380 nan 0.000 0.447 263 L N 0.447 121.647 121.223 -0.038 0.000 2.464 263 L HA 0.326 4.666 4.340 0.001 0.000 0.264 263 L C 0.951 177.796 176.870 -0.042 0.000 1.199 263 L CA -0.416 54.392 54.840 -0.052 0.000 0.818 263 L CB 0.042 42.057 42.059 -0.073 0.000 1.102 263 L HN 0.029 nan 8.230 nan 0.000 0.473 264 A N 0.000 122.793 122.820 -0.044 0.000 2.254 264 A HA 0.000 4.320 4.320 0.001 0.000 0.244 264 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 264 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 264 A HN 0.000 nan 8.150 nan 0.000 0.486