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 3ng3_1_B DATA FIRST_RESID 3 DATA SEQUENCE PTRAQLAAFV DHTLLKPEAT AADVAALVTE AAELGVYAVC VSPPMVPAAV DATA SEQUENCE QAXXXXRVAS VAGFPSGKHV SAVKAHEAAL AVASGAAEID MVIDVGAALA DATA SEQUENCE GDLDGVRADI AAVRGAVGGA VLKVIVESSA LLALADEHTL VRVCRAAEDA DATA SEQUENCE GADFVKTSTG FHPSGGASVR AVALMAEAVG GRLGVKASGG IRTAADALAM DATA SEQUENCE LDAGATRLGL SGTRAVLDGL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.333 177.300 0.054 0.000 1.155 3 P CA 0.000 63.138 63.100 0.063 0.000 0.800 3 P CB 0.000 31.751 31.700 0.085 0.000 0.726 4 T N -1.641 112.945 114.554 0.055 0.000 2.813 4 T HA 0.298 4.648 4.350 0.000 0.000 0.297 4 T C 1.299 176.028 174.700 0.047 0.000 1.036 4 T CA -0.447 61.678 62.100 0.041 0.000 1.044 4 T CB 1.424 70.311 68.868 0.031 0.000 0.993 4 T HN 0.476 nan 8.240 nan 0.000 0.535 5 R N 0.523 121.043 120.500 0.033 0.000 2.113 5 R HA -0.215 4.125 4.340 0.000 0.000 0.244 5 R C 2.626 178.947 176.300 0.035 0.000 1.142 5 R CA 1.897 58.015 56.100 0.031 0.000 0.953 5 R CB -0.989 29.320 30.300 0.016 0.000 0.860 5 R HN 0.860 nan 8.270 nan 0.000 0.438 6 A N 0.216 123.052 122.820 0.027 0.000 1.898 6 A HA -0.184 4.136 4.320 0.000 0.000 0.216 6 A C 2.020 179.620 177.584 0.026 0.000 1.181 6 A CA 1.235 53.283 52.037 0.018 0.000 0.620 6 A CB -0.383 18.622 19.000 0.008 0.000 0.819 6 A HN 0.435 nan 8.150 nan 0.000 0.442 7 Q N -1.140 118.686 119.800 0.043 0.000 2.084 7 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 7 Q C 2.077 178.170 176.000 0.155 0.000 0.978 7 Q CA 1.479 57.317 55.803 0.059 0.000 0.844 7 Q CB -0.297 28.498 28.738 0.096 0.000 0.898 7 Q HN 0.571 nan 8.270 nan 0.000 0.426 8 L N 0.516 121.853 121.223 0.191 0.000 2.093 8 L HA -0.043 4.297 4.340 0.000 0.000 0.208 8 L C 2.122 179.131 176.870 0.232 0.000 1.085 8 L CA 1.891 56.894 54.840 0.272 0.000 0.755 8 L CB -0.757 41.389 42.059 0.145 0.000 0.904 8 L HN 0.103 nan 8.230 nan 0.000 0.435 9 A N -0.335 122.557 122.820 0.120 0.000 1.978 9 A HA -0.110 4.210 4.320 0.000 0.000 0.220 9 A C 2.397 180.036 177.584 0.091 0.000 1.170 9 A CA 1.586 53.672 52.037 0.082 0.000 0.636 9 A CB -1.097 17.920 19.000 0.029 0.000 0.810 9 A HN 0.556 nan 8.150 nan 0.000 0.448 10 A N -1.742 121.101 122.820 0.037 0.000 2.125 10 A HA 0.088 4.408 4.320 0.000 0.000 0.219 10 A C 1.615 179.127 177.584 -0.120 0.000 1.156 10 A CA 1.077 53.088 52.037 -0.043 0.000 0.671 10 A CB -0.665 18.231 19.000 -0.173 0.000 0.794 10 A HN 0.475 nan 8.150 nan 0.000 0.459 11 F N -0.920 119.058 119.950 0.046 0.000 2.789 11 F HA 0.169 4.696 4.527 0.000 0.000 0.300 11 F C 0.646 176.462 175.800 0.027 0.000 1.132 11 F CA 0.150 58.155 58.000 0.007 0.000 1.404 11 F CB 0.256 39.262 39.000 0.010 0.000 1.114 11 F HN -0.134 nan 8.300 nan 0.000 0.584 12 V N 0.754 120.801 119.914 0.221 0.000 2.439 12 V HA 0.177 4.297 4.120 0.000 0.000 0.282 12 V C -0.598 175.601 176.094 0.176 0.000 1.039 12 V CA -0.860 61.546 62.300 0.176 0.000 0.913 12 V CB 1.327 33.237 31.823 0.146 0.000 0.983 12 V HN -0.110 nan 8.190 nan 0.000 0.460 13 D N 2.420 122.901 120.400 0.135 0.000 2.396 13 D HA 0.234 4.874 4.640 0.000 0.000 0.225 13 D C -0.270 176.105 176.300 0.125 0.000 1.121 13 D CA -0.159 53.909 54.000 0.113 0.000 0.853 13 D CB 0.523 41.350 40.800 0.044 0.000 1.043 13 D HN 0.580 nan 8.370 nan 0.000 0.500 14 H N 1.291 120.376 119.070 0.025 0.000 2.723 14 H HA 0.344 4.900 4.556 0.000 0.000 0.294 14 H C -0.721 174.607 175.328 0.000 0.000 1.079 14 H CA 0.084 56.140 56.048 0.015 0.000 1.411 14 H CB 0.355 30.124 29.762 0.012 0.000 1.439 14 H HN 0.031 nan 8.280 nan 0.000 0.474 15 T N 6.670 121.065 114.554 -0.266 0.000 2.812 15 T HA 0.374 4.724 4.350 0.000 0.000 0.282 15 T C -1.084 173.499 174.700 -0.196 0.000 0.990 15 T CA -0.691 61.302 62.100 -0.177 0.000 0.960 15 T CB 0.949 69.772 68.868 -0.075 0.000 0.948 15 T HN 0.414 nan 8.240 nan 0.000 0.438 16 L N 4.438 125.573 121.223 -0.147 0.000 2.372 16 L HA 0.590 4.930 4.340 0.000 0.000 0.274 16 L C -0.635 176.210 176.870 -0.042 0.000 0.988 16 L CA -0.274 54.516 54.840 -0.084 0.000 0.833 16 L CB 1.105 43.111 42.059 -0.088 0.000 1.236 16 L HN 0.725 nan 8.230 nan 0.000 0.410 17 L N 4.109 125.354 121.223 0.036 0.000 3.298 17 L HA 0.338 4.678 4.340 0.000 0.000 0.296 17 L C 0.342 177.312 176.870 0.167 0.000 1.237 17 L CA -0.308 54.576 54.840 0.074 0.000 1.038 17 L CB 0.220 42.353 42.059 0.122 0.000 1.423 17 L HN 0.505 nan 8.230 nan 0.000 0.605 18 K N 1.278 121.766 120.400 0.147 0.000 2.401 18 K HA 0.111 4.431 4.320 0.000 0.000 0.278 18 K C -1.520 175.129 176.600 0.082 0.000 1.018 18 K CA -1.390 54.992 56.287 0.159 0.000 0.981 18 K CB 1.018 33.584 32.500 0.110 0.000 0.933 18 K HN -0.220 nan 8.250 nan 0.000 0.477 19 P HA -0.214 nan 4.420 nan 0.000 0.218 19 P C 0.692 178.005 177.300 0.023 0.000 1.148 19 P CA 1.184 64.300 63.100 0.027 0.000 0.822 19 P CB 0.195 31.906 31.700 0.018 0.000 0.784 20 E N -0.525 119.694 120.200 0.032 0.000 2.502 20 E HA 0.092 4.442 4.350 0.000 0.000 0.194 20 E C 0.414 177.023 176.600 0.016 0.000 1.062 20 E CA -0.095 56.318 56.400 0.021 0.000 0.867 20 E CB -0.526 29.189 29.700 0.024 0.000 0.888 20 E HN 0.030 nan 8.360 nan 0.000 0.510 21 A N 1.953 124.782 122.820 0.016 0.000 2.488 21 A HA 0.271 4.591 4.320 0.000 0.000 0.249 21 A C 0.638 178.222 177.584 -0.001 0.000 1.083 21 A CA 0.248 52.289 52.037 0.007 0.000 0.768 21 A CB 0.073 19.075 19.000 0.002 0.000 1.017 21 A HN 0.381 nan 8.150 nan 0.000 0.496 22 T N -0.903 113.649 114.554 -0.002 0.000 2.923 22 T HA 0.607 4.957 4.350 0.000 0.000 0.281 22 T C 1.252 175.948 174.700 -0.008 0.000 0.995 22 T CA -0.093 62.004 62.100 -0.004 0.000 0.985 22 T CB 1.413 70.280 68.868 -0.002 0.000 1.114 22 T HN 1.158 nan 8.240 nan 0.000 0.548 23 A N 0.564 123.379 122.820 -0.008 0.000 1.933 23 A HA 0.215 4.535 4.320 0.000 0.000 0.218 23 A C 2.569 180.149 177.584 -0.007 0.000 1.175 23 A CA 1.787 53.818 52.037 -0.009 0.000 0.628 23 A CB -1.529 17.466 19.000 -0.009 0.000 0.814 23 A HN 1.226 nan 8.150 nan 0.000 0.444 24 A N 0.140 122.958 122.820 -0.004 0.000 1.898 24 A HA -0.168 4.152 4.320 0.000 0.000 0.216 24 A C 1.767 179.351 177.584 -0.000 0.000 1.181 24 A CA 1.750 53.786 52.037 -0.002 0.000 0.620 24 A CB -0.542 18.458 19.000 0.000 0.000 0.819 24 A HN 0.472 nan 8.150 nan 0.000 0.442 25 D N -0.078 120.321 120.400 -0.002 0.000 2.104 25 D HA -0.125 4.515 4.640 0.000 0.000 0.194 25 D C 2.056 178.352 176.300 -0.007 0.000 0.994 25 D CA 1.567 55.565 54.000 -0.003 0.000 0.830 25 D CB -0.522 40.275 40.800 -0.004 0.000 0.959 25 D HN 0.219 nan 8.370 nan 0.000 0.452 26 V N 1.476 121.382 119.914 -0.012 0.000 2.407 26 V HA -0.228 3.892 4.120 0.000 0.000 0.248 26 V C 2.527 178.617 176.094 -0.007 0.000 1.055 26 V CA 1.741 64.030 62.300 -0.017 0.000 1.049 26 V CB -0.705 31.104 31.823 -0.022 0.000 0.662 26 V HN 0.187 nan 8.190 nan 0.000 0.455 27 A N -0.107 122.711 122.820 -0.003 0.000 1.930 27 A HA -0.048 4.272 4.320 0.000 0.000 0.217 27 A C 2.392 179.983 177.584 0.011 0.000 1.175 27 A CA 1.826 53.864 52.037 0.002 0.000 0.627 27 A CB -0.653 18.347 19.000 -0.000 0.000 0.815 27 A HN 0.559 nan 8.150 nan 0.000 0.443 28 A N -0.686 122.143 122.820 0.014 0.000 1.969 28 A HA 0.043 4.363 4.320 0.000 0.000 0.218 28 A C 2.102 179.716 177.584 0.049 0.000 1.169 28 A CA 1.503 53.556 52.037 0.026 0.000 0.635 28 A CB -0.493 18.520 19.000 0.022 0.000 0.810 28 A HN 0.596 nan 8.150 nan 0.000 0.445 29 L N -0.377 120.870 121.223 0.041 0.000 2.056 29 L HA -0.080 4.260 4.340 0.000 0.000 0.207 29 L C 2.368 179.315 176.870 0.129 0.000 1.078 29 L CA 1.585 56.468 54.840 0.072 0.000 0.749 29 L CB -0.281 41.761 42.059 -0.028 0.000 0.901 29 L HN 0.143 nan 8.230 nan 0.000 0.433 30 V N -0.713 119.239 119.914 0.063 0.000 2.295 30 V HA -0.307 3.813 4.120 0.000 0.000 0.246 30 V C 2.497 178.615 176.094 0.040 0.000 1.049 30 V CA 2.283 64.613 62.300 0.050 0.000 1.024 30 V CB -0.992 30.840 31.823 0.015 0.000 0.648 30 V HN 0.536 nan 8.190 nan 0.000 0.447 31 T N -0.386 114.187 114.554 0.030 0.000 2.665 31 T HA -0.280 4.070 4.350 0.000 0.000 0.268 31 T C 1.929 176.637 174.700 0.013 0.000 1.035 31 T CA 2.100 64.210 62.100 0.016 0.000 1.151 31 T CB -0.248 68.629 68.868 0.015 0.000 0.862 31 T HN 0.570 nan 8.240 nan 0.000 0.438 32 E N 1.196 121.419 120.200 0.038 0.000 2.077 32 E HA -0.051 4.299 4.350 0.000 0.000 0.193 32 E C 2.207 178.754 176.600 -0.088 0.000 0.989 32 E CA 1.316 57.721 56.400 0.009 0.000 0.800 32 E CB -0.539 29.223 29.700 0.103 0.000 0.746 32 E HN 0.438 nan 8.360 nan 0.000 0.452 33 A N 0.837 123.648 122.820 -0.015 0.000 1.883 33 A HA -0.122 4.198 4.320 0.000 0.000 0.217 33 A C 2.468 180.009 177.584 -0.072 0.000 1.186 33 A CA 2.324 54.319 52.037 -0.070 0.000 0.624 33 A CB -1.150 17.902 19.000 0.087 0.000 0.822 33 A HN 0.417 nan 8.150 nan 0.000 0.444 34 A N -1.014 121.783 122.820 -0.037 0.000 1.930 34 A HA 0.142 4.462 4.320 0.000 0.000 0.217 34 A C 2.148 179.706 177.584 -0.043 0.000 1.175 34 A CA 2.157 54.171 52.037 -0.038 0.000 0.627 34 A CB -1.026 17.958 19.000 -0.027 0.000 0.815 34 A HN 0.752 nan 8.150 nan 0.000 0.443 35 E N 0.146 120.320 120.200 -0.044 0.000 2.077 35 E HA -0.084 4.266 4.350 0.000 0.000 0.193 35 E C 1.832 178.400 176.600 -0.053 0.000 0.989 35 E CA 1.456 57.831 56.400 -0.041 0.000 0.800 35 E CB -0.872 28.806 29.700 -0.035 0.000 0.746 35 E HN 0.636 nan 8.360 nan 0.000 0.452 36 L N -0.935 120.237 121.223 -0.085 0.000 2.492 36 L HA 0.273 4.613 4.340 0.000 0.000 0.223 36 L C 1.946 178.779 176.870 -0.062 0.000 1.132 36 L CA 0.414 55.200 54.840 -0.090 0.000 0.850 36 L CB -0.002 41.958 42.059 -0.166 0.000 0.966 36 L HN 0.563 nan 8.230 nan 0.000 0.454 37 G N 1.197 109.965 108.800 -0.054 0.000 2.198 37 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 37 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 37 G C 0.338 175.227 174.900 -0.018 0.000 1.042 37 G CA 0.300 45.380 45.100 -0.033 0.000 0.791 37 G HN 0.260 nan 8.290 nan 0.000 0.502 38 V N -3.232 116.666 119.914 -0.027 0.000 3.319 38 V HA 0.595 4.715 4.120 0.000 0.000 0.303 38 V C 1.542 177.665 176.094 0.049 0.000 1.094 38 V CA 0.192 62.506 62.300 0.023 0.000 1.106 38 V CB 0.813 32.646 31.823 0.017 0.000 1.099 38 V HN 0.358 nan 8.190 nan 0.000 0.476 39 Y N 2.217 122.508 120.300 -0.014 0.000 2.163 39 Y HA 0.386 4.936 4.550 0.000 0.000 0.288 39 Y C 1.024 176.915 175.900 -0.015 0.000 1.136 39 Y CA 1.380 59.465 58.100 -0.024 0.000 1.147 39 Y CB -0.083 38.362 38.460 -0.025 0.000 0.987 39 Y HN 1.102 nan 8.280 nan 0.000 0.509 40 A N -0.765 122.082 122.820 0.044 0.000 2.612 40 A HA 0.576 4.896 4.320 0.000 0.000 0.293 40 A C -1.484 176.128 177.584 0.047 0.000 1.075 40 A CA -0.273 51.751 52.037 -0.021 0.000 0.680 40 A CB 0.548 19.568 19.000 0.033 0.000 1.279 40 A HN 0.312 nan 8.150 nan 0.000 0.411 41 V N -1.708 118.216 119.914 0.017 0.000 2.539 41 V HA 0.708 4.828 4.120 0.000 0.000 0.292 41 V C 0.074 176.158 176.094 -0.016 0.000 1.045 41 V CA -0.788 61.529 62.300 0.028 0.000 0.945 41 V CB 0.749 32.584 31.823 0.020 0.000 0.993 41 V HN 1.402 nan 8.190 nan 0.000 0.464 42 C N 6.516 125.791 119.300 -0.040 0.000 2.319 42 C HA 0.890 5.350 4.460 0.000 0.000 0.323 42 C C 0.022 174.947 174.990 -0.108 0.000 1.277 42 C CA 0.375 59.346 59.018 -0.078 0.000 1.517 42 C CB -0.254 27.435 27.740 -0.086 0.000 2.206 42 C HN 1.295 nan 8.230 nan 0.000 0.486 43 V N 3.787 123.632 119.914 -0.114 0.000 3.156 43 V HA 0.776 4.896 4.120 0.000 0.000 0.311 43 V C -0.005 176.002 176.094 -0.145 0.000 1.208 43 V CA -0.449 61.782 62.300 -0.115 0.000 1.063 43 V CB 1.452 33.227 31.823 -0.080 0.000 1.098 43 V HN 0.748 nan 8.190 nan 0.000 0.452 44 S N 1.482 117.107 115.700 -0.125 0.000 2.601 44 S HA 0.428 4.898 4.470 0.000 0.000 0.271 44 S C -1.839 172.704 174.600 -0.096 0.000 1.305 44 S CA -0.582 57.540 58.200 -0.129 0.000 1.022 44 S CB 1.269 64.416 63.200 -0.089 0.000 0.940 44 S HN 0.816 nan 8.310 nan 0.000 0.525 45 P HA -0.072 nan 4.420 nan 0.000 0.216 45 P C -1.557 175.705 177.300 -0.063 0.000 1.150 45 P CA 1.271 64.324 63.100 -0.078 0.000 0.843 45 P CB -1.020 30.629 31.700 -0.084 0.000 0.787 46 P HA 0.023 nan 4.420 nan 0.000 0.233 46 P C 1.051 178.328 177.300 -0.039 0.000 1.167 46 P CA 1.167 64.240 63.100 -0.046 0.000 0.770 46 P CB -0.477 31.199 31.700 -0.040 0.000 0.837 47 M N -1.918 117.656 119.600 -0.043 0.000 2.495 47 M HA 0.063 4.543 4.480 0.000 0.000 0.237 47 M C 1.734 178.012 176.300 -0.038 0.000 1.131 47 M CA 0.032 55.309 55.300 -0.038 0.000 1.032 47 M CB -1.154 31.421 32.600 -0.041 0.000 1.513 47 M HN -0.206 nan 8.290 nan 0.000 0.488 48 V N 1.944 121.833 119.914 -0.042 0.000 2.287 48 V HA -0.180 3.940 4.120 0.000 0.000 0.248 48 V C -0.353 175.723 176.094 -0.030 0.000 1.053 48 V CA 2.101 64.378 62.300 -0.039 0.000 1.027 48 V CB -1.914 29.885 31.823 -0.040 0.000 0.646 48 V HN 0.226 nan 8.190 nan 0.000 0.447 49 P HA -0.164 nan 4.420 nan 0.000 0.215 49 P C 1.611 178.899 177.300 -0.020 0.000 1.153 49 P CA 2.085 65.173 63.100 -0.021 0.000 0.853 49 P CB -0.139 31.551 31.700 -0.018 0.000 0.788 50 A N -0.455 122.352 122.820 -0.020 0.000 1.968 50 A HA 0.033 4.353 4.320 0.000 0.000 0.217 50 A C 2.263 179.836 177.584 -0.018 0.000 1.169 50 A CA 1.627 53.653 52.037 -0.018 0.000 0.638 50 A CB -1.417 17.573 19.000 -0.017 0.000 0.812 50 A HN 0.179 nan 8.150 nan 0.000 0.446 51 A N -0.439 122.367 122.820 -0.023 0.000 1.873 51 A HA -0.008 4.312 4.320 0.000 0.000 0.215 51 A C 2.177 179.747 177.584 -0.023 0.000 1.186 51 A CA 1.777 53.800 52.037 -0.023 0.000 0.616 51 A CB -0.913 18.069 19.000 -0.030 0.000 0.823 51 A HN 0.367 nan 8.150 nan 0.000 0.442 52 V N -0.015 119.884 119.914 -0.024 0.000 2.515 52 V HA -0.247 3.873 4.120 0.000 0.000 0.250 52 V C 2.368 178.449 176.094 -0.021 0.000 1.058 52 V CA 2.056 64.341 62.300 -0.024 0.000 1.064 52 V CB -0.755 31.053 31.823 -0.024 0.000 0.675 52 V HN 0.637 nan 8.190 nan 0.000 0.461 53 Q N -0.644 119.145 119.800 -0.018 0.000 2.444 53 Q HA 0.258 4.598 4.340 0.000 0.000 0.206 53 Q C 0.839 176.831 176.000 -0.014 0.000 0.948 53 Q CA 0.406 56.200 55.803 -0.015 0.000 0.946 53 Q CB 0.232 28.962 28.738 -0.013 0.000 1.027 53 Q HN 0.697 nan 8.270 nan 0.000 0.513 60 V N 3.316 123.190 119.914 -0.068 0.000 2.444 60 V HA 0.738 4.858 4.120 0.000 0.000 0.294 60 V C -0.072 175.995 176.094 -0.044 0.000 1.022 60 V CA -0.593 61.677 62.300 -0.050 0.000 0.850 60 V CB 1.528 33.325 31.823 -0.044 0.000 0.992 60 V HN 0.850 nan 8.190 nan 0.000 0.426 61 A N 3.570 126.364 122.820 -0.044 0.000 2.312 61 A HA 0.894 5.214 4.320 0.000 0.000 0.328 61 A C -0.040 177.501 177.584 -0.073 0.000 1.158 61 A CA -0.352 51.655 52.037 -0.051 0.000 0.821 61 A CB 1.663 20.632 19.000 -0.052 0.000 1.170 61 A HN 0.789 nan 8.150 nan 0.000 0.490 62 S N -0.036 115.617 115.700 -0.078 0.000 2.671 62 S HA 0.734 5.204 4.470 0.000 0.000 0.299 62 S C -0.237 174.289 174.600 -0.123 0.000 1.116 62 S CA -0.020 58.117 58.200 -0.105 0.000 0.912 62 S CB 1.327 64.477 63.200 -0.082 0.000 1.130 62 S HN 1.725 nan 8.310 nan 0.000 0.501 63 V N 0.313 120.119 119.914 -0.179 0.000 3.109 63 V HA 1.037 5.157 4.120 0.000 0.000 0.317 63 V C -0.042 176.012 176.094 -0.067 0.000 1.074 63 V CA -0.534 61.663 62.300 -0.172 0.000 1.033 63 V CB 0.805 32.340 31.823 -0.481 0.000 1.111 63 V HN 1.211 nan 8.190 nan 0.000 0.458 64 A N 0.711 123.542 122.820 0.019 0.000 2.520 64 A HA 0.779 5.099 4.320 0.000 0.000 0.298 64 A C 0.628 178.239 177.584 0.046 0.000 1.051 64 A CA -0.191 51.849 52.037 0.005 0.000 0.690 64 A CB 1.110 20.108 19.000 -0.003 0.000 1.281 64 A HN 2.691 nan 8.150 nan 0.000 0.402 65 G N 0.028 108.777 108.800 -0.085 0.000 2.341 65 G HA2 -0.206 3.754 3.960 0.000 0.000 0.292 65 G HA3 -0.206 3.754 3.960 0.000 0.000 0.292 65 G C -0.126 174.859 174.900 0.142 0.000 1.021 65 G CA 1.082 46.114 45.100 -0.113 0.000 0.905 65 G HN 1.589 nan 8.290 nan 0.000 0.508 66 F N 0.609 120.535 119.950 -0.040 0.000 2.480 66 F HA 0.667 5.194 4.527 0.000 0.000 0.329 66 F C -0.801 174.976 175.800 -0.040 0.000 1.091 66 F CA -2.142 55.853 58.000 -0.008 0.000 0.972 66 F CB 1.877 40.857 39.000 -0.034 0.000 1.150 66 F HN -0.056 nan 8.300 nan 0.000 0.467 67 P HA 0.017 nan 4.420 nan 0.000 0.252 67 P C 0.991 178.042 177.300 -0.414 0.000 1.218 67 P CA 0.739 63.173 63.100 -1.109 0.000 0.807 67 P CB 0.228 31.243 31.700 -1.142 0.000 1.072 68 S N -0.280 115.322 115.700 -0.164 0.000 2.406 68 S HA 0.119 4.589 4.470 0.000 0.000 0.228 68 S C 1.943 176.519 174.600 -0.040 0.000 1.020 68 S CA 1.138 59.283 58.200 -0.091 0.000 0.965 68 S CB -1.434 61.699 63.200 -0.112 0.000 0.798 68 S HN 0.289 nan 8.310 nan 0.000 0.488 69 G N 1.106 109.929 108.800 0.038 0.000 2.184 69 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 69 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 69 G C 0.191 175.119 174.900 0.046 0.000 0.975 69 G CA 0.467 45.614 45.100 0.079 0.000 0.642 69 G HN 0.479 nan 8.290 nan 0.000 0.536 70 K N 1.872 122.202 120.400 -0.115 0.000 2.265 70 K HA 0.357 4.677 4.320 0.000 0.000 0.242 70 K C -0.120 176.194 176.600 -0.477 0.000 1.137 70 K CA 0.011 56.167 56.287 -0.219 0.000 1.082 70 K CB -0.106 32.271 32.500 -0.206 0.000 1.731 70 K HN 0.658 nan 8.250 nan 0.000 0.392 71 H N -0.609 118.462 119.070 0.001 0.000 2.930 71 H HA 0.171 4.727 4.556 0.000 0.000 0.371 71 H C -0.068 175.268 175.328 0.013 0.000 1.169 71 H CA -1.019 55.032 56.048 0.007 0.000 1.157 71 H CB 2.151 31.919 29.762 0.010 0.000 1.789 71 H HN 0.118 nan 8.280 nan 0.000 0.547 72 V N 0.786 120.775 119.914 0.126 0.000 2.843 72 V HA 0.028 4.148 4.120 0.000 0.000 0.305 72 V C 1.075 177.223 176.094 0.090 0.000 1.065 72 V CA 0.075 62.423 62.300 0.081 0.000 1.116 72 V CB 0.989 32.846 31.823 0.058 0.000 0.968 72 V HN 0.878 nan 8.190 nan 0.000 0.487 73 S N 3.377 119.116 115.700 0.065 0.000 2.380 73 S HA -0.228 4.242 4.470 0.000 0.000 0.229 73 S C 2.087 176.721 174.600 0.058 0.000 1.043 73 S CA 1.949 60.183 58.200 0.057 0.000 1.038 73 S CB -0.746 62.478 63.200 0.041 0.000 0.872 73 S HN 1.353 nan 8.310 nan 0.000 0.456 74 A N 0.744 123.597 122.820 0.056 0.000 1.972 74 A HA -0.018 4.302 4.320 0.000 0.000 0.219 74 A C 2.307 179.946 177.584 0.092 0.000 1.169 74 A CA 1.371 53.443 52.037 0.057 0.000 0.635 74 A CB -0.652 18.374 19.000 0.043 0.000 0.810 74 A HN 0.371 nan 8.150 nan 0.000 0.446 75 V N -0.081 119.890 119.914 0.095 0.000 2.407 75 V HA -0.206 3.914 4.120 0.000 0.000 0.245 75 V C 2.373 178.490 176.094 0.038 0.000 1.041 75 V CA 2.112 64.469 62.300 0.095 0.000 1.040 75 V CB -0.574 31.303 31.823 0.089 0.000 0.671 75 V HN 0.528 nan 8.190 nan 0.000 0.455 76 K N 0.508 120.925 120.400 0.029 0.000 2.057 76 K HA -0.146 4.174 4.320 0.000 0.000 0.207 76 K C 2.287 178.901 176.600 0.025 0.000 1.049 76 K CA 1.555 57.839 56.287 -0.005 0.000 0.931 76 K CB -0.395 32.123 32.500 0.029 0.000 0.714 76 K HN 0.471 nan 8.250 nan 0.000 0.440 77 A N 0.847 123.700 122.820 0.055 0.000 1.898 77 A HA -0.209 4.111 4.320 0.000 0.000 0.216 77 A C 1.965 179.611 177.584 0.102 0.000 1.181 77 A CA 1.493 53.567 52.037 0.061 0.000 0.620 77 A CB -0.842 18.188 19.000 0.050 0.000 0.819 77 A HN 0.441 nan 8.150 nan 0.000 0.442 78 H N -0.634 118.431 119.070 -0.008 0.000 2.289 78 H HA -0.223 4.333 4.556 0.000 0.000 0.296 78 H C 2.205 177.520 175.328 -0.021 0.000 1.091 78 H CA 1.766 57.807 56.048 -0.012 0.000 1.274 78 H CB -0.029 29.727 29.762 -0.010 0.000 1.364 78 H HN 0.648 nan 8.280 nan 0.000 0.490 79 E N 0.208 120.403 120.200 -0.009 0.000 2.070 79 E HA -0.232 4.118 4.350 0.000 0.000 0.197 79 E C 2.310 178.888 176.600 -0.036 0.000 1.004 79 E CA 1.267 57.606 56.400 -0.103 0.000 0.805 79 E CB -0.237 29.382 29.700 -0.136 0.000 0.744 79 E HN 0.571 nan 8.360 nan 0.000 0.451 80 A N 1.045 123.863 122.820 -0.003 0.000 1.877 80 A HA -0.103 4.217 4.320 0.000 0.000 0.216 80 A C 2.453 180.048 177.584 0.018 0.000 1.186 80 A CA 1.998 54.037 52.037 0.004 0.000 0.620 80 A CB -1.011 17.998 19.000 0.016 0.000 0.822 80 A HN 0.449 nan 8.150 nan 0.000 0.443 81 A N -0.341 122.505 122.820 0.044 0.000 1.908 81 A HA -0.084 4.236 4.320 0.000 0.000 0.218 81 A C 2.191 179.803 177.584 0.047 0.000 1.181 81 A CA 1.587 53.653 52.037 0.049 0.000 0.627 81 A CB -0.657 18.383 19.000 0.066 0.000 0.818 81 A HN 0.477 nan 8.150 nan 0.000 0.445 82 L N -0.893 120.367 121.223 0.061 0.000 2.083 82 L HA -0.213 4.127 4.340 0.000 0.000 0.209 82 L C 3.104 179.976 176.870 0.003 0.000 1.083 82 L CA 1.055 55.916 54.840 0.036 0.000 0.752 82 L CB -0.492 41.573 42.059 0.010 0.000 0.899 82 L HN 0.461 nan 8.230 nan 0.000 0.433 83 A N -0.453 122.361 122.820 -0.011 0.000 1.858 83 A HA -0.154 4.166 4.320 0.000 0.000 0.216 83 A C 2.327 179.903 177.584 -0.013 0.000 1.190 83 A CA 1.755 53.779 52.037 -0.021 0.000 0.617 83 A CB -0.888 18.092 19.000 -0.033 0.000 0.827 83 A HN 0.163 nan 8.150 nan 0.000 0.443 84 V N 0.045 119.956 119.914 -0.004 0.000 2.287 84 V HA -0.303 3.817 4.120 0.000 0.000 0.248 84 V C 3.069 179.164 176.094 0.001 0.000 1.053 84 V CA 2.094 64.394 62.300 -0.000 0.000 1.027 84 V CB -1.267 30.561 31.823 0.007 0.000 0.646 84 V HN 0.629 nan 8.190 nan 0.000 0.447 85 A N -0.573 122.250 122.820 0.006 0.000 1.978 85 A HA -0.200 4.120 4.320 0.000 0.000 0.220 85 A C 2.295 179.879 177.584 0.000 0.000 1.170 85 A CA 2.215 54.255 52.037 0.006 0.000 0.636 85 A CB -0.514 18.494 19.000 0.014 0.000 0.810 85 A HN 0.542 nan 8.150 nan 0.000 0.448 86 S N -1.866 113.832 115.700 -0.004 0.000 2.593 86 S HA 0.379 4.849 4.470 0.000 0.000 0.217 86 S C 1.245 175.837 174.600 -0.013 0.000 0.966 86 S CA 0.769 58.964 58.200 -0.010 0.000 0.914 86 S CB 0.243 63.434 63.200 -0.014 0.000 0.776 86 S HN 1.576 nan 8.310 nan 0.000 0.523 87 G N 0.958 109.750 108.800 -0.013 0.000 2.175 87 G HA2 -0.069 3.891 3.960 0.000 0.000 0.182 87 G HA3 -0.069 3.891 3.960 0.000 0.000 0.182 87 G C 0.111 174.999 174.900 -0.020 0.000 1.003 87 G CA -0.375 44.716 45.100 -0.015 0.000 0.666 87 G HN 0.736 nan 8.290 nan 0.000 0.506 88 A N 0.353 123.161 122.820 -0.020 0.000 2.520 88 A HA 0.734 5.054 4.320 0.000 0.000 0.245 88 A C 1.563 179.138 177.584 -0.015 0.000 1.072 88 A CA 1.226 53.249 52.037 -0.024 0.000 0.761 88 A CB 0.682 19.665 19.000 -0.028 0.000 1.004 88 A HN 1.718 nan 8.150 nan 0.000 0.499 89 A N 2.371 125.181 122.820 -0.017 0.000 2.081 89 A HA 0.243 4.563 4.320 0.000 0.000 0.214 89 A C 0.721 178.311 177.584 0.010 0.000 1.158 89 A CA 0.792 52.827 52.037 -0.004 0.000 0.724 89 A CB 0.023 19.015 19.000 -0.012 0.000 0.826 89 A HN 0.833 nan 8.150 nan 0.000 0.463 90 E N -0.676 119.524 120.200 -0.001 0.000 2.367 90 E HA 0.577 4.927 4.350 0.000 0.000 0.273 90 E C -1.670 174.919 176.600 -0.018 0.000 0.903 90 E CA -0.809 55.590 56.400 -0.002 0.000 0.764 90 E CB 1.927 31.619 29.700 -0.013 0.000 1.252 90 E HN 0.060 nan 8.360 nan 0.000 0.446 91 I N 1.858 122.421 120.570 -0.012 0.000 2.499 91 I HA 0.265 4.435 4.170 0.000 0.000 0.288 91 I C -1.173 174.938 176.117 -0.010 0.000 1.048 91 I CA -0.779 60.512 61.300 -0.016 0.000 1.062 91 I CB 1.796 39.797 38.000 0.002 0.000 1.238 91 I HN 0.457 nan 8.210 nan 0.000 0.426 92 D N 7.486 127.873 120.400 -0.022 0.000 2.427 92 D HA 0.471 5.111 4.640 0.000 0.000 0.226 92 D C 0.230 176.570 176.300 0.065 0.000 1.076 92 D CA -0.209 53.797 54.000 0.011 0.000 0.849 92 D CB 1.201 41.994 40.800 -0.012 0.000 1.052 92 D HN 0.447 nan 8.370 nan 0.000 0.515 93 M N -0.371 119.280 119.600 0.085 0.000 2.471 93 M HA 0.719 5.199 4.480 0.000 0.000 0.309 93 M C -0.867 175.514 176.300 0.135 0.000 1.186 93 M CA -0.895 54.468 55.300 0.105 0.000 1.008 93 M CB 1.409 34.052 32.600 0.072 0.000 1.551 93 M HN -0.123 nan 8.290 nan 0.000 0.477 94 V N 2.968 122.964 119.914 0.136 0.000 2.495 94 V HA 0.460 4.580 4.120 0.000 0.000 0.298 94 V C 0.248 176.387 176.094 0.075 0.000 1.031 94 V CA -1.018 61.344 62.300 0.104 0.000 0.871 94 V CB 1.233 33.103 31.823 0.079 0.000 0.988 94 V HN 0.937 nan 8.190 nan 0.000 0.432 95 I N -0.106 120.494 120.570 0.049 0.000 3.004 95 I HA 0.358 4.528 4.170 0.000 0.000 0.287 95 I C 0.323 176.456 176.117 0.025 0.000 1.144 95 I CA -0.109 61.212 61.300 0.034 0.000 1.353 95 I CB 0.423 38.433 38.000 0.018 0.000 1.417 95 I HN 0.533 nan 8.210 nan 0.000 0.602 96 D N 3.746 124.158 120.400 0.021 0.000 2.383 96 D HA 0.102 4.742 4.640 0.000 0.000 0.245 96 D C 0.986 177.283 176.300 -0.006 0.000 1.263 96 D CA -0.081 53.924 54.000 0.008 0.000 0.936 96 D CB 1.140 41.945 40.800 0.008 0.000 1.053 96 D HN 0.488 nan 8.370 nan 0.000 0.507 97 V N 4.287 124.192 119.914 -0.015 0.000 2.343 97 V HA -0.165 3.955 4.120 0.000 0.000 0.247 97 V C 2.497 178.577 176.094 -0.023 0.000 1.051 97 V CA 2.119 64.399 62.300 -0.032 0.000 1.036 97 V CB -0.609 31.177 31.823 -0.062 0.000 0.654 97 V HN 0.701 nan 8.190 nan 0.000 0.451 98 G N -0.497 108.295 108.800 -0.013 0.000 2.432 98 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 98 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 98 G C 1.747 176.642 174.900 -0.008 0.000 1.135 98 G CA 1.042 46.138 45.100 -0.008 0.000 0.767 98 G HN 0.608 nan 8.290 nan 0.000 0.550 99 A N 1.282 124.098 122.820 -0.008 0.000 1.877 99 A HA 0.267 4.587 4.320 0.000 0.000 0.216 99 A C 2.840 180.419 177.584 -0.009 0.000 1.186 99 A CA 2.248 54.282 52.037 -0.006 0.000 0.620 99 A CB -0.868 18.131 19.000 -0.002 0.000 0.822 99 A HN 0.782 nan 8.150 nan 0.000 0.443 100 A N -0.324 122.488 122.820 -0.014 0.000 1.933 100 A HA -0.053 4.267 4.320 0.000 0.000 0.218 100 A C 2.135 179.707 177.584 -0.020 0.000 1.175 100 A CA 1.545 53.569 52.037 -0.021 0.000 0.628 100 A CB -0.596 18.388 19.000 -0.027 0.000 0.814 100 A HN 0.481 nan 8.150 nan 0.000 0.444 101 L N -1.079 120.134 121.223 -0.017 0.000 2.217 101 L HA -0.086 4.254 4.340 0.000 0.000 0.211 101 L C 2.752 179.619 176.870 -0.006 0.000 1.107 101 L CA 0.769 55.601 54.840 -0.012 0.000 0.783 101 L CB -0.355 41.697 42.059 -0.010 0.000 0.919 101 L HN 0.418 nan 8.230 nan 0.000 0.442 102 A N -0.327 122.490 122.820 -0.005 0.000 2.235 102 A HA 0.241 4.561 4.320 0.000 0.000 0.208 102 A C 1.783 179.366 177.584 -0.001 0.000 1.172 102 A CA 0.790 52.826 52.037 -0.002 0.000 0.786 102 A CB -0.480 18.519 19.000 -0.001 0.000 0.804 102 A HN 0.517 nan 8.150 nan 0.000 0.479 103 G N -0.413 108.385 108.800 -0.004 0.000 2.143 103 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 103 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 103 G C 0.103 175.000 174.900 -0.005 0.000 0.981 103 G CA 0.405 45.502 45.100 -0.004 0.000 0.665 103 G HN 0.550 nan 8.290 nan 0.000 0.528 104 D N 0.951 121.348 120.400 -0.005 0.000 2.713 104 D HA 0.334 4.974 4.640 0.000 0.000 0.229 104 D C 1.913 178.210 176.300 -0.006 0.000 1.136 104 D CA -0.639 53.359 54.000 -0.003 0.000 1.010 104 D CB -0.308 40.491 40.800 -0.001 0.000 1.084 104 D HN 0.104 nan 8.370 nan 0.000 0.495 105 L N 0.953 122.170 121.223 -0.010 0.000 2.141 105 L HA -0.084 4.256 4.340 0.000 0.000 0.209 105 L C 1.415 178.282 176.870 -0.006 0.000 1.094 105 L CA 1.087 55.919 54.840 -0.013 0.000 0.763 105 L CB -0.554 41.491 42.059 -0.024 0.000 0.908 105 L HN 0.268 nan 8.230 nan 0.000 0.437 106 D N 0.114 120.512 120.400 -0.002 0.000 2.123 106 D HA -0.156 4.484 4.640 0.000 0.000 0.196 106 D C 2.133 178.436 176.300 0.004 0.000 0.992 106 D CA 1.534 55.535 54.000 0.002 0.000 0.833 106 D CB -0.231 40.571 40.800 0.003 0.000 0.954 106 D HN 0.333 nan 8.370 nan 0.000 0.455 107 G N 0.515 109.317 108.800 0.004 0.000 2.402 107 G HA2 -0.185 3.776 3.960 0.000 0.000 0.216 107 G HA3 -0.185 3.776 3.960 0.000 0.000 0.216 107 G C 1.881 176.786 174.900 0.009 0.000 1.162 107 G CA 0.750 45.854 45.100 0.007 0.000 0.777 107 G HN 0.243 nan 8.290 nan 0.000 0.539 108 V N 0.702 120.619 119.914 0.005 0.000 2.295 108 V HA -0.151 3.969 4.120 0.000 0.000 0.246 108 V C 2.765 178.865 176.094 0.010 0.000 1.049 108 V CA 2.113 64.417 62.300 0.007 0.000 1.024 108 V CB -0.502 31.321 31.823 -0.001 0.000 0.648 108 V HN 0.404 nan 8.190 nan 0.000 0.447 109 R N 0.329 120.833 120.500 0.006 0.000 2.091 109 R HA -0.197 4.143 4.340 0.000 0.000 0.238 109 R C 2.265 178.573 176.300 0.013 0.000 1.136 109 R CA 1.848 57.954 56.100 0.009 0.000 0.959 109 R CB -0.461 29.842 30.300 0.005 0.000 0.856 109 R HN 0.486 nan 8.270 nan 0.000 0.437 110 A N 0.610 123.438 122.820 0.013 0.000 1.930 110 A HA -0.205 4.115 4.320 0.000 0.000 0.217 110 A C 1.798 179.394 177.584 0.020 0.000 1.175 110 A CA 1.845 53.891 52.037 0.015 0.000 0.627 110 A CB -0.658 18.350 19.000 0.013 0.000 0.815 110 A HN 0.553 nan 8.150 nan 0.000 0.443 111 D N -0.124 120.290 120.400 0.022 0.000 2.117 111 D HA -0.129 4.511 4.640 0.000 0.000 0.197 111 D C 1.675 177.994 176.300 0.032 0.000 0.987 111 D CA 1.500 55.518 54.000 0.029 0.000 0.829 111 D CB -0.192 40.626 40.800 0.031 0.000 0.961 111 D HN 0.502 nan 8.370 nan 0.000 0.460 112 I N 0.147 120.735 120.570 0.029 0.000 2.286 112 I HA -0.117 4.053 4.170 0.000 0.000 0.245 112 I C 2.457 178.592 176.117 0.030 0.000 1.104 112 I CA 0.836 62.156 61.300 0.033 0.000 1.397 112 I CB -0.295 37.723 38.000 0.031 0.000 1.072 112 I HN 0.028 nan 8.210 nan 0.000 0.417 113 A N 0.931 123.766 122.820 0.025 0.000 1.972 113 A HA -0.153 4.167 4.320 0.000 0.000 0.219 113 A C 2.546 180.144 177.584 0.023 0.000 1.169 113 A CA 1.765 53.816 52.037 0.022 0.000 0.635 113 A CB -0.726 18.284 19.000 0.018 0.000 0.810 113 A HN 0.423 nan 8.150 nan 0.000 0.446 114 A N -0.405 122.430 122.820 0.024 0.000 1.883 114 A HA -0.056 4.264 4.320 0.000 0.000 0.217 114 A C 2.230 179.831 177.584 0.028 0.000 1.186 114 A CA 1.953 54.005 52.037 0.025 0.000 0.624 114 A CB -1.034 17.983 19.000 0.028 0.000 0.822 114 A HN 0.435 nan 8.150 nan 0.000 0.444 115 V N 0.126 120.060 119.914 0.032 0.000 2.343 115 V HA -0.256 3.864 4.120 0.000 0.000 0.247 115 V C 2.642 178.755 176.094 0.032 0.000 1.051 115 V CA 2.376 64.696 62.300 0.034 0.000 1.036 115 V CB -0.925 30.921 31.823 0.038 0.000 0.654 115 V HN 0.672 nan 8.190 nan 0.000 0.451 116 R N 1.531 122.050 120.500 0.032 0.000 2.096 116 R HA -0.154 4.186 4.340 0.000 0.000 0.240 116 R C 2.177 178.492 176.300 0.026 0.000 1.139 116 R CA 2.186 58.304 56.100 0.031 0.000 0.952 116 R CB -1.301 29.017 30.300 0.029 0.000 0.854 116 R HN 0.459 nan 8.270 nan 0.000 0.436 117 G N -1.303 107.510 108.800 0.022 0.000 2.509 117 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 117 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 117 G C 1.252 176.162 174.900 0.017 0.000 1.124 117 G CA 0.567 45.678 45.100 0.018 0.000 0.776 117 G HN 0.493 nan 8.290 nan 0.000 0.547 118 A N 0.095 122.928 122.820 0.020 0.000 2.220 118 A HA 0.371 4.691 4.320 0.000 0.000 0.211 118 A C 2.145 179.742 177.584 0.022 0.000 1.176 118 A CA 1.182 53.232 52.037 0.020 0.000 0.834 118 A CB 0.086 19.102 19.000 0.027 0.000 0.868 118 A HN 0.735 nan 8.150 nan 0.000 0.488 119 V N -4.246 115.682 119.914 0.023 0.000 3.578 119 V HA 0.528 4.648 4.120 0.000 0.000 0.290 119 V C 1.401 177.508 176.094 0.022 0.000 1.376 119 V CA 0.478 62.791 62.300 0.023 0.000 1.083 119 V CB -0.980 30.858 31.823 0.025 0.000 0.911 119 V HN 1.209 nan 8.190 nan 0.000 0.433 120 G N 1.581 110.393 108.800 0.021 0.000 2.574 120 G HA2 -0.292 3.668 3.960 0.000 0.000 0.301 120 G HA3 -0.292 3.668 3.960 0.000 0.000 0.301 120 G C 1.042 175.956 174.900 0.023 0.000 1.166 120 G CA 0.429 45.540 45.100 0.019 0.000 0.971 120 G HN 1.462 nan 8.290 nan 0.000 0.542 121 G N 1.286 110.099 108.800 0.023 0.000 2.985 121 G HA2 0.590 4.550 3.960 0.000 0.000 0.209 121 G HA3 0.590 4.550 3.960 0.000 0.000 0.209 121 G C 0.872 175.792 174.900 0.034 0.000 1.165 121 G CA 1.375 46.491 45.100 0.027 0.000 0.776 121 G HN 1.815 nan 8.290 nan 0.000 0.541 122 A N -0.003 122.836 122.820 0.033 0.000 2.466 122 A HA 0.452 4.772 4.320 0.000 0.000 0.238 122 A C 0.449 178.065 177.584 0.054 0.000 1.074 122 A CA -0.200 51.859 52.037 0.037 0.000 0.774 122 A CB 0.552 19.568 19.000 0.027 0.000 1.015 122 A HN 0.265 nan 8.150 nan 0.000 0.498 123 V N 2.600 122.554 119.914 0.066 0.000 2.479 123 V HA 0.132 4.252 4.120 0.000 0.000 0.281 123 V C 0.118 176.260 176.094 0.079 0.000 1.031 123 V CA 0.161 62.519 62.300 0.098 0.000 1.038 123 V CB 0.415 32.308 31.823 0.117 0.000 0.981 123 V HN 0.670 nan 8.190 nan 0.000 0.478 124 L N 7.714 129.000 121.223 0.105 0.000 2.280 124 L HA 0.509 4.849 4.340 0.000 0.000 0.287 124 L C -0.088 176.860 176.870 0.130 0.000 1.023 124 L CA 0.018 54.911 54.840 0.088 0.000 0.819 124 L CB 0.964 43.067 42.059 0.074 0.000 1.212 124 L HN 0.545 nan 8.230 nan 0.000 0.420 125 K N 4.576 125.031 120.400 0.092 0.000 2.182 125 K HA 0.624 4.944 4.320 0.000 0.000 0.262 125 K C -1.282 175.380 176.600 0.104 0.000 0.957 125 K CA -0.920 55.442 56.287 0.125 0.000 0.842 125 K CB 2.471 34.980 32.500 0.014 0.000 1.099 125 K HN 0.350 nan 8.250 nan 0.000 0.438 126 V N 4.673 124.658 119.914 0.120 0.000 2.334 126 V HA 0.277 4.397 4.120 0.000 0.000 0.281 126 V C 0.057 176.206 176.094 0.093 0.000 1.016 126 V CA -0.793 61.563 62.300 0.093 0.000 0.832 126 V CB 0.937 32.805 31.823 0.075 0.000 0.999 126 V HN 0.658 nan 8.190 nan 0.000 0.439 127 I N 5.659 126.287 120.570 0.096 0.000 2.436 127 I HA 0.062 4.232 4.170 0.000 0.000 0.289 127 I C 1.238 177.389 176.117 0.057 0.000 1.083 127 I CA 0.128 61.484 61.300 0.093 0.000 1.372 127 I CB 1.326 39.405 38.000 0.131 0.000 1.408 127 I HN 0.623 nan 8.210 nan 0.000 0.516 128 V N 2.042 121.979 119.914 0.039 0.000 3.650 128 V HA 0.157 4.277 4.120 0.000 0.000 0.271 128 V C 0.848 176.929 176.094 -0.021 0.000 1.281 128 V CA 0.029 62.334 62.300 0.009 0.000 1.120 128 V CB -0.677 31.150 31.823 0.007 0.000 0.856 128 V HN 0.921 nan 8.190 nan 0.000 0.443 129 E N 1.800 121.988 120.200 -0.020 0.000 2.230 129 E HA -0.244 4.106 4.350 0.000 0.000 0.206 129 E C 1.312 177.863 176.600 -0.082 0.000 1.309 129 E CA 0.694 57.053 56.400 -0.069 0.000 0.697 129 E CB -1.480 28.132 29.700 -0.148 0.000 1.146 129 E HN 1.043 nan 8.360 nan 0.000 0.363 130 S N -1.385 114.293 115.700 -0.036 0.000 2.402 130 S HA -0.302 4.168 4.470 0.000 0.000 0.233 130 S C 1.951 176.529 174.600 -0.037 0.000 1.030 130 S CA 1.396 59.579 58.200 -0.029 0.000 1.003 130 S CB -0.469 62.728 63.200 -0.006 0.000 0.813 130 S HN 0.677 nan 8.310 nan 0.000 0.477 131 S N 2.360 118.037 115.700 -0.039 0.000 2.406 131 S HA 0.216 4.686 4.470 0.000 0.000 0.228 131 S C 2.024 176.594 174.600 -0.051 0.000 1.020 131 S CA 0.596 58.782 58.200 -0.025 0.000 0.965 131 S CB -0.758 62.446 63.200 0.007 0.000 0.798 131 S HN 0.777 nan 8.310 nan 0.000 0.488 132 A N 1.877 124.611 122.820 -0.143 0.000 1.930 132 A HA 0.307 4.627 4.320 0.000 0.000 0.215 132 A C 2.274 179.797 177.584 -0.100 0.000 1.176 132 A CA 0.890 52.814 52.037 -0.189 0.000 0.632 132 A CB -0.695 18.005 19.000 -0.500 0.000 0.819 132 A HN 0.506 nan 8.150 nan 0.000 0.445 133 L N -0.511 120.659 121.223 -0.088 0.000 2.056 133 L HA -0.151 4.189 4.340 0.000 0.000 0.207 133 L C 2.521 179.374 176.870 -0.028 0.000 1.078 133 L CA 1.031 55.839 54.840 -0.053 0.000 0.749 133 L CB -0.552 41.478 42.059 -0.048 0.000 0.901 133 L HN 0.365 nan 8.230 nan 0.000 0.433 134 L N -0.481 120.729 121.223 -0.022 0.000 2.093 134 L HA -0.154 4.186 4.340 0.000 0.000 0.208 134 L C 2.836 179.706 176.870 -0.001 0.000 1.085 134 L CA 1.085 55.921 54.840 -0.007 0.000 0.755 134 L CB -0.701 41.356 42.059 -0.003 0.000 0.904 134 L HN 0.228 nan 8.230 nan 0.000 0.435 135 A N -0.216 122.603 122.820 -0.002 0.000 1.929 135 A HA -0.050 4.270 4.320 0.000 0.000 0.216 135 A C 2.108 179.698 177.584 0.010 0.000 1.176 135 A CA 1.238 53.280 52.037 0.009 0.000 0.628 135 A CB -0.306 18.707 19.000 0.021 0.000 0.816 135 A HN 0.397 nan 8.150 nan 0.000 0.444 136 L N -2.515 118.710 121.223 0.003 0.000 2.638 136 L HA 0.346 4.686 4.340 0.000 0.000 0.232 136 L C 1.670 178.542 176.870 0.004 0.000 1.099 136 L CA 0.445 55.289 54.840 0.007 0.000 0.883 136 L CB 0.151 42.215 42.059 0.008 0.000 1.136 136 L HN 0.456 nan 8.230 nan 0.000 0.492 137 A N 0.028 122.848 122.820 0.001 0.000 2.677 137 A HA 0.593 4.913 4.320 0.000 0.000 0.197 137 A C -1.269 176.323 177.584 0.013 0.000 1.471 137 A CA 0.341 52.381 52.037 0.005 0.000 1.527 137 A CB 0.450 19.448 19.000 -0.003 0.000 1.695 137 A HN 0.221 nan 8.150 nan 0.000 0.557 138 D N -2.603 117.807 120.400 0.016 0.000 2.725 138 D HA 0.243 4.883 4.640 0.000 0.000 0.292 138 D C -0.171 176.150 176.300 0.034 0.000 1.288 138 D CA -0.191 53.827 54.000 0.030 0.000 0.784 138 D CB -0.031 40.798 40.800 0.048 0.000 1.308 138 D HN 0.302 nan 8.370 nan 0.000 0.429 139 E N -1.103 119.124 120.200 0.045 0.000 2.118 139 E HA -0.274 4.076 4.350 0.000 0.000 0.195 139 E C 1.149 177.793 176.600 0.073 0.000 0.992 139 E CA 1.367 57.794 56.400 0.047 0.000 0.804 139 E CB -0.258 29.469 29.700 0.045 0.000 0.741 139 E HN 0.519 nan 8.360 nan 0.000 0.458 140 H N 0.698 119.766 119.070 -0.003 0.000 2.357 140 H HA -0.043 4.513 4.556 0.000 0.000 0.301 140 H C 1.954 177.280 175.328 -0.003 0.000 1.082 140 H CA 1.942 57.988 56.048 -0.003 0.000 1.342 140 H CB -0.212 29.549 29.762 -0.002 0.000 1.389 140 H HN -0.028 nan 8.280 nan 0.000 0.511 141 T N 1.158 115.658 114.554 -0.090 0.000 2.746 141 T HA -0.149 4.201 4.350 0.000 0.000 0.267 141 T C 2.054 176.689 174.700 -0.108 0.000 1.039 141 T CA 1.252 63.275 62.100 -0.128 0.000 1.142 141 T CB -0.464 68.374 68.868 -0.050 0.000 0.866 141 T HN 0.228 nan 8.240 nan 0.000 0.444 142 L N 1.370 122.556 121.223 -0.061 0.000 2.042 142 L HA -0.040 4.300 4.340 0.000 0.000 0.210 142 L C 2.400 179.238 176.870 -0.054 0.000 1.076 142 L CA 1.535 56.349 54.840 -0.044 0.000 0.749 142 L CB -0.790 41.257 42.059 -0.020 0.000 0.893 142 L HN 0.074 nan 8.230 nan 0.000 0.432 143 V N -0.063 119.811 119.914 -0.066 0.000 2.343 143 V HA -0.261 3.859 4.120 0.000 0.000 0.247 143 V C 2.746 178.780 176.094 -0.101 0.000 1.051 143 V CA 2.029 64.293 62.300 -0.059 0.000 1.036 143 V CB -0.639 31.175 31.823 -0.013 0.000 0.654 143 V HN 0.464 nan 8.190 nan 0.000 0.451 144 R N -0.551 119.830 120.500 -0.198 0.000 2.096 144 R HA -0.120 4.220 4.340 0.000 0.000 0.235 144 R C 2.224 178.467 176.300 -0.095 0.000 1.127 144 R CA 1.371 57.363 56.100 -0.181 0.000 0.968 144 R CB -0.522 29.620 30.300 -0.262 0.000 0.861 144 R HN 0.397 nan 8.270 nan 0.000 0.440 145 V N 0.336 120.201 119.914 -0.080 0.000 2.358 145 V HA -0.308 3.812 4.120 0.000 0.000 0.246 145 V C 2.454 178.533 176.094 -0.026 0.000 1.047 145 V CA 1.605 63.878 62.300 -0.044 0.000 1.035 145 V CB -0.390 31.411 31.823 -0.037 0.000 0.658 145 V HN 0.480 nan 8.190 nan 0.000 0.452 146 C N -0.121 119.164 119.300 -0.026 0.000 2.413 146 C HA -0.159 4.301 4.460 0.000 0.000 0.276 146 C C 2.865 177.848 174.990 -0.012 0.000 1.248 146 C CA 0.950 59.961 59.018 -0.011 0.000 1.742 146 C CB -1.230 26.503 27.740 -0.011 0.000 2.017 146 C HN 0.505 nan 8.230 nan 0.000 0.481 147 R N 1.052 121.539 120.500 -0.022 0.000 2.092 147 R HA -0.063 4.277 4.340 0.000 0.000 0.231 147 R C 2.411 178.705 176.300 -0.011 0.000 1.119 147 R CA 1.430 57.521 56.100 -0.016 0.000 0.970 147 R CB -0.522 29.766 30.300 -0.019 0.000 0.864 147 R HN 0.556 nan 8.270 nan 0.000 0.440 148 A N 1.539 124.350 122.820 -0.015 0.000 1.940 148 A HA -0.137 4.183 4.320 0.000 0.000 0.219 148 A C 2.393 179.979 177.584 0.003 0.000 1.176 148 A CA 1.749 53.782 52.037 -0.007 0.000 0.631 148 A CB -0.554 18.440 19.000 -0.010 0.000 0.814 148 A HN 0.390 nan 8.150 nan 0.000 0.446 149 A N -0.483 122.341 122.820 0.006 0.000 1.930 149 A HA -0.158 4.162 4.320 0.000 0.000 0.217 149 A C 2.029 179.623 177.584 0.017 0.000 1.175 149 A CA 1.779 53.827 52.037 0.019 0.000 0.627 149 A CB -0.480 18.536 19.000 0.028 0.000 0.815 149 A HN 0.687 nan 8.150 nan 0.000 0.443 150 E N -0.182 120.022 120.200 0.007 0.000 2.047 150 E HA -0.223 4.127 4.350 0.000 0.000 0.191 150 E C 1.255 177.858 176.600 0.005 0.000 0.987 150 E CA 1.243 57.644 56.400 0.003 0.000 0.799 150 E CB -0.140 29.556 29.700 -0.006 0.000 0.752 150 E HN 0.484 nan 8.360 nan 0.000 0.449 151 D N 0.131 120.533 120.400 0.004 0.000 2.190 151 D HA -0.162 4.478 4.640 0.000 0.000 0.200 151 D C 1.530 177.836 176.300 0.009 0.000 0.992 151 D CA 1.385 55.388 54.000 0.005 0.000 0.854 151 D CB -0.166 40.636 40.800 0.003 0.000 0.936 151 D HN 0.301 nan 8.370 nan 0.000 0.462 152 A N -0.822 122.006 122.820 0.012 0.000 2.218 152 A HA 0.428 4.748 4.320 0.000 0.000 0.209 152 A C 1.731 179.327 177.584 0.020 0.000 1.168 152 A CA 1.121 53.168 52.037 0.017 0.000 0.804 152 A CB 0.092 19.104 19.000 0.020 0.000 0.834 152 A HN 0.263 nan 8.150 nan 0.000 0.482 153 G N -2.062 106.750 108.800 0.020 0.000 2.163 153 G HA2 0.153 4.113 3.960 0.000 0.000 0.213 153 G HA3 0.153 4.113 3.960 0.000 0.000 0.213 153 G C 0.437 175.357 174.900 0.033 0.000 0.991 153 G CA 0.138 45.252 45.100 0.023 0.000 0.653 153 G HN 1.491 nan 8.290 nan 0.000 0.518 154 A N 0.067 122.911 122.820 0.039 0.000 2.466 154 A HA 0.519 4.839 4.320 0.000 0.000 0.238 154 A C 1.149 178.771 177.584 0.064 0.000 1.074 154 A CA 0.959 53.033 52.037 0.061 0.000 0.774 154 A CB 0.303 19.343 19.000 0.067 0.000 1.015 154 A HN 0.232 nan 8.150 nan 0.000 0.498 155 D N -0.357 120.110 120.400 0.112 0.000 2.355 155 D HA 0.193 4.833 4.640 0.000 0.000 0.206 155 D C -0.581 175.763 176.300 0.074 0.000 1.010 155 D CA 1.107 55.175 54.000 0.113 0.000 0.875 155 D CB 0.255 41.180 40.800 0.208 0.000 0.966 155 D HN 0.454 nan 8.370 nan 0.000 0.512 156 F N 0.346 120.307 119.950 0.018 0.000 2.613 156 F HA 0.254 4.781 4.527 0.000 0.000 0.310 156 F C -0.363 175.449 175.800 0.019 0.000 1.085 156 F CA -1.248 56.763 58.000 0.018 0.000 0.945 156 F CB 2.138 41.151 39.000 0.022 0.000 1.298 156 F HN -0.360 nan 8.300 nan 0.000 0.455 157 V N 0.554 120.585 119.914 0.195 0.000 2.667 157 V HA 0.737 4.858 4.120 0.000 0.000 0.308 157 V C -1.024 175.185 176.094 0.191 0.000 1.048 157 V CA -0.851 61.540 62.300 0.151 0.000 0.928 157 V CB 1.662 33.528 31.823 0.071 0.000 1.004 157 V HN 0.806 nan 8.190 nan 0.000 0.444 158 K N 1.459 121.941 120.400 0.138 0.000 2.464 158 K HA 0.503 4.823 4.320 0.000 0.000 0.253 158 K C 0.881 177.533 176.600 0.087 0.000 0.933 158 K CA 0.089 56.450 56.287 0.124 0.000 0.801 158 K CB 2.483 35.050 32.500 0.112 0.000 1.271 158 K HN 0.953 nan 8.250 nan 0.000 0.430 159 T N -0.822 113.777 114.554 0.074 0.000 2.732 159 T HA 0.052 4.402 4.350 0.000 0.000 0.261 159 T C 0.410 175.141 174.700 0.051 0.000 1.040 159 T CA 0.659 62.790 62.100 0.052 0.000 1.145 159 T CB -0.131 68.762 68.868 0.041 0.000 0.866 159 T HN 0.397 nan 8.240 nan 0.000 0.427 160 S N 0.110 115.855 115.700 0.076 0.000 2.550 160 S HA 0.465 4.935 4.470 0.000 0.000 0.270 160 S C 0.857 175.549 174.600 0.153 0.000 1.145 160 S CA -0.320 57.930 58.200 0.083 0.000 0.852 160 S CB 1.905 65.142 63.200 0.062 0.000 1.119 160 S HN 0.540 nan 8.310 nan 0.000 0.465 161 T N -1.273 113.379 114.554 0.163 0.000 2.985 161 T HA 0.296 4.646 4.350 0.000 0.000 0.266 161 T C 1.537 176.451 174.700 0.357 0.000 1.076 161 T CA 0.918 63.189 62.100 0.286 0.000 1.135 161 T CB -0.522 68.328 68.868 -0.031 0.000 0.890 161 T HN 1.856 nan 8.240 nan 0.000 0.480 162 G N 0.563 109.448 108.800 0.141 0.000 2.143 162 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 162 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 162 G C 0.340 175.068 174.900 -0.286 0.000 0.981 162 G CA 0.252 45.314 45.100 -0.063 0.000 0.665 162 G HN 0.563 nan 8.290 nan 0.000 0.528 163 F N -0.430 119.537 119.950 0.029 0.000 2.798 163 F HA 0.365 4.892 4.527 -0.000 0.000 0.328 163 F C 1.164 176.957 175.800 -0.011 0.000 1.098 163 F CA -0.537 57.458 58.000 -0.009 0.000 1.172 163 F CB 0.424 39.378 39.000 -0.076 0.000 1.072 163 F HN 0.274 nan 8.300 nan 0.000 0.555 164 H N 2.433 121.549 119.070 0.076 0.000 2.548 164 H HA 0.161 4.717 4.556 0.000 0.000 0.331 164 H C -1.767 173.572 175.328 0.018 0.000 1.093 164 H CA -1.530 54.539 56.048 0.035 0.000 1.367 164 H CB 1.923 31.692 29.762 0.012 0.000 1.455 164 H HN -0.107 nan 8.280 nan 0.000 0.519 165 P HA -0.175 nan 4.420 nan 0.000 0.218 165 P C 1.460 178.791 177.300 0.051 0.000 1.148 165 P CA 1.601 64.637 63.100 -0.106 0.000 0.822 165 P CB 0.110 31.701 31.700 -0.181 0.000 0.784 166 S N -1.910 113.944 115.700 0.257 0.000 2.500 166 S HA 0.166 4.636 4.470 0.000 0.000 0.239 166 S C 1.254 175.924 174.600 0.116 0.000 0.989 166 S CA 0.725 59.046 58.200 0.201 0.000 0.951 166 S CB -1.204 62.134 63.200 0.231 0.000 0.759 166 S HN 0.411 nan 8.310 nan 0.000 0.523 167 G N -0.273 108.595 108.800 0.114 0.000 2.416 167 G HA2 0.317 4.277 3.960 0.000 0.000 0.203 167 G HA3 0.317 4.277 3.960 0.000 0.000 0.203 167 G C 0.011 174.940 174.900 0.049 0.000 1.227 167 G CA -0.343 44.790 45.100 0.055 0.000 1.041 167 G HN 1.188 nan 8.290 nan 0.000 0.546 168 G N -0.839 107.977 108.800 0.025 0.000 3.211 168 G HA2 0.849 4.809 3.960 0.000 0.000 0.167 168 G HA3 0.849 4.809 3.960 0.000 0.000 0.167 168 G C 0.374 175.285 174.900 0.018 0.000 1.212 168 G CA 0.714 45.827 45.100 0.021 0.000 0.928 168 G HN 2.147 nan 8.290 nan 0.000 0.607 169 A N -0.105 122.725 122.820 0.017 0.000 2.440 169 A HA 0.572 4.892 4.320 0.000 0.000 0.251 169 A C 0.655 178.244 177.584 0.008 0.000 1.089 169 A CA 0.604 52.650 52.037 0.015 0.000 0.779 169 A CB -0.072 18.939 19.000 0.017 0.000 1.022 169 A HN 1.674 nan 8.150 nan 0.000 0.492 170 S N 1.328 117.032 115.700 0.006 0.000 2.600 170 S HA 0.493 4.963 4.470 0.000 0.000 0.300 170 S C 0.676 175.276 174.600 0.000 0.000 1.087 170 S CA -0.259 57.943 58.200 0.003 0.000 0.965 170 S CB 1.319 64.521 63.200 0.003 0.000 1.089 170 S HN 0.607 nan 8.310 nan 0.000 0.496 171 V N 1.284 121.196 119.914 -0.003 0.000 2.407 171 V HA -0.103 4.017 4.120 0.000 0.000 0.248 171 V C 2.852 178.943 176.094 -0.005 0.000 1.055 171 V CA 2.214 64.510 62.300 -0.007 0.000 1.049 171 V CB -0.983 30.835 31.823 -0.009 0.000 0.662 171 V HN 0.936 nan 8.190 nan 0.000 0.455 172 R N 1.141 121.640 120.500 -0.002 0.000 2.075 172 R HA -0.026 4.314 4.340 0.000 0.000 0.232 172 R C 2.144 178.445 176.300 0.002 0.000 1.126 172 R CA 1.859 57.959 56.100 -0.000 0.000 0.963 172 R CB -1.016 29.284 30.300 0.002 0.000 0.858 172 R HN 0.419 nan 8.270 nan 0.000 0.435 173 A N -0.175 122.647 122.820 0.003 0.000 1.877 173 A HA -0.098 4.222 4.320 0.000 0.000 0.216 173 A C 2.329 179.916 177.584 0.005 0.000 1.186 173 A CA 1.846 53.885 52.037 0.004 0.000 0.620 173 A CB -0.830 18.173 19.000 0.005 0.000 0.822 173 A HN 0.171 nan 8.150 nan 0.000 0.443 174 V N -0.154 119.763 119.914 0.005 0.000 2.407 174 V HA -0.239 3.881 4.120 0.000 0.000 0.248 174 V C 3.011 179.104 176.094 -0.002 0.000 1.055 174 V CA 1.929 64.232 62.300 0.005 0.000 1.049 174 V CB -1.215 30.608 31.823 0.000 0.000 0.662 174 V HN 0.626 nan 8.190 nan 0.000 0.455 175 A N -0.408 122.410 122.820 -0.004 0.000 1.898 175 A HA -0.111 4.209 4.320 0.000 0.000 0.216 175 A C 2.226 179.808 177.584 -0.003 0.000 1.181 175 A CA 1.550 53.583 52.037 -0.006 0.000 0.620 175 A CB -0.495 18.501 19.000 -0.006 0.000 0.819 175 A HN 0.470 nan 8.150 nan 0.000 0.442 176 L N -1.153 120.070 121.223 0.001 0.000 2.012 176 L HA -0.246 4.094 4.340 0.000 0.000 0.210 176 L C 2.886 179.757 176.870 0.002 0.000 1.073 176 L CA 1.865 56.708 54.840 0.004 0.000 0.748 176 L CB -0.385 41.679 42.059 0.008 0.000 0.891 176 L HN 0.429 nan 8.230 nan 0.000 0.431 177 M N -1.338 118.262 119.600 0.001 0.000 2.175 177 M HA -0.149 4.331 4.480 0.000 0.000 0.264 177 M C 2.403 178.699 176.300 -0.008 0.000 1.063 177 M CA 1.688 56.988 55.300 -0.000 0.000 1.119 177 M CB -0.410 32.195 32.600 0.009 0.000 1.377 177 M HN 0.300 nan 8.290 nan 0.000 0.415 178 A N -0.052 122.761 122.820 -0.010 0.000 1.898 178 A HA -0.184 4.136 4.320 0.000 0.000 0.216 178 A C 1.981 179.554 177.584 -0.018 0.000 1.181 178 A CA 1.773 53.798 52.037 -0.020 0.000 0.620 178 A CB -0.688 18.301 19.000 -0.020 0.000 0.819 178 A HN 0.534 nan 8.150 nan 0.000 0.442 179 E N -0.084 120.110 120.200 -0.011 0.000 2.077 179 E HA -0.141 4.209 4.350 0.000 0.000 0.193 179 E C 2.124 178.720 176.600 -0.007 0.000 0.989 179 E CA 1.140 57.536 56.400 -0.008 0.000 0.800 179 E CB -0.243 29.456 29.700 -0.002 0.000 0.746 179 E HN 0.540 nan 8.360 nan 0.000 0.452 180 A N 0.348 123.165 122.820 -0.005 0.000 1.855 180 A HA -0.111 4.209 4.320 0.000 0.000 0.215 180 A C 2.105 179.682 177.584 -0.012 0.000 1.191 180 A CA 1.892 53.927 52.037 -0.003 0.000 0.613 180 A CB -0.203 18.796 19.000 -0.001 0.000 0.829 180 A HN 0.371 nan 8.150 nan 0.000 0.442 181 V N -3.589 116.312 119.914 -0.021 0.000 3.330 181 V HA 0.509 4.629 4.120 0.000 0.000 0.309 181 V C 0.891 176.954 176.094 -0.051 0.000 1.481 181 V CA -0.001 62.279 62.300 -0.033 0.000 1.068 181 V CB -0.550 31.253 31.823 -0.033 0.000 0.935 181 V HN 0.491 nan 8.190 nan 0.000 0.453 182 G N 0.347 109.120 108.800 -0.046 0.000 2.432 182 G HA2 0.449 4.409 3.960 0.000 0.000 0.239 182 G HA3 0.449 4.409 3.960 0.000 0.000 0.239 182 G C 1.227 176.094 174.900 -0.054 0.000 1.291 182 G CA 0.557 45.623 45.100 -0.057 0.000 0.863 182 G HN 1.616 nan 8.290 nan 0.000 0.560 183 G N 1.536 110.296 108.800 -0.068 0.000 2.234 183 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 183 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 183 G C 1.324 176.186 174.900 -0.063 0.000 0.987 183 G CA 0.940 46.006 45.100 -0.057 0.000 0.625 183 G HN 0.780 nan 8.290 nan 0.000 0.532 184 R N -1.348 119.108 120.500 -0.073 0.000 2.194 184 R HA 0.465 4.805 4.340 0.000 0.000 0.194 184 R C 0.188 176.425 176.300 -0.104 0.000 0.985 184 R CA 0.347 56.405 56.100 -0.069 0.000 1.104 184 R CB 0.274 30.545 30.300 -0.047 0.000 1.092 184 R HN 0.308 nan 8.270 nan 0.000 0.555 185 L N 0.130 121.272 121.223 -0.136 0.000 2.342 185 L HA 0.450 4.790 4.340 0.000 0.000 0.271 185 L C 0.507 177.146 176.870 -0.383 0.000 1.008 185 L CA -0.535 54.174 54.840 -0.219 0.000 0.818 185 L CB 1.550 43.528 42.059 -0.135 0.000 1.296 185 L HN 0.084 nan 8.230 nan 0.000 0.427 186 G N 0.855 109.159 108.800 -0.827 0.000 2.636 186 G HA2 0.472 4.432 3.960 0.000 0.000 0.246 186 G HA3 0.472 4.432 3.960 0.000 0.000 0.246 186 G C -0.963 173.553 174.900 -0.640 0.000 1.216 186 G CA -0.235 44.103 45.100 -1.271 0.000 0.854 186 G HN 0.374 nan 8.290 nan 0.000 0.572 187 V N 0.938 120.755 119.914 -0.162 0.000 2.443 187 V HA 0.383 4.503 4.120 0.000 0.000 0.293 187 V C -0.013 176.258 176.094 0.295 0.000 1.021 187 V CA -0.871 61.499 62.300 0.116 0.000 0.848 187 V CB 1.566 33.407 31.823 0.030 0.000 0.998 187 V HN 0.804 nan 8.190 nan 0.000 0.424 188 K N 3.866 124.476 120.400 0.349 0.000 2.293 188 K HA 0.776 5.096 4.320 0.000 0.000 0.267 188 K C -0.129 176.541 176.600 0.117 0.000 1.010 188 K CA -0.373 56.044 56.287 0.216 0.000 0.875 188 K CB 1.420 33.982 32.500 0.104 0.000 1.106 188 K HN 0.828 nan 8.250 nan 0.000 0.450 189 A N 3.075 125.942 122.820 0.079 0.000 2.328 189 A HA 0.491 4.811 4.320 0.000 0.000 0.284 189 A C -0.617 176.994 177.584 0.045 0.000 1.160 189 A CA -0.348 51.718 52.037 0.049 0.000 0.818 189 A CB 0.441 19.454 19.000 0.023 0.000 1.087 189 A HN 0.820 nan 8.150 nan 0.000 0.504 190 S N 0.825 116.553 115.700 0.047 0.000 2.579 190 S HA 0.842 5.312 4.470 0.000 0.000 0.272 190 S C -0.218 174.406 174.600 0.041 0.000 1.141 190 S CA -0.189 58.040 58.200 0.048 0.000 0.843 190 S CB 1.165 64.407 63.200 0.070 0.000 1.122 190 S HN 2.608 nan 8.310 nan 0.000 0.468 191 G N -0.290 108.527 108.800 0.029 0.000 3.405 191 G HA2 0.428 4.388 3.960 0.000 0.000 0.676 191 G HA3 0.428 4.388 3.960 0.000 0.000 0.676 191 G C 0.978 175.875 174.900 -0.005 0.000 1.039 191 G CA 0.265 45.369 45.100 0.007 0.000 0.855 191 G HN 2.585 nan 8.290 nan 0.000 0.443 192 G N 0.499 109.286 108.800 -0.021 0.000 2.148 192 G HA2 -0.187 3.773 3.960 0.000 0.000 0.254 192 G HA3 -0.187 3.773 3.960 0.000 0.000 0.254 192 G C 0.507 175.402 174.900 -0.008 0.000 0.981 192 G CA 0.481 45.570 45.100 -0.018 0.000 0.670 192 G HN 1.712 nan 8.290 nan 0.000 0.528 193 I N 0.716 121.285 120.570 -0.002 0.000 2.278 193 I HA 0.485 4.655 4.170 0.000 0.000 0.296 193 I C 1.547 177.667 176.117 0.006 0.000 1.121 193 I CA 0.413 61.715 61.300 0.004 0.000 1.267 193 I CB 0.487 38.493 38.000 0.010 0.000 1.447 193 I HN 0.255 nan 8.210 nan 0.000 0.509 194 R N 4.025 124.527 120.500 0.003 0.000 2.316 194 R HA 0.213 4.553 4.340 0.000 0.000 0.201 194 R C 0.873 177.177 176.300 0.008 0.000 0.888 194 R CA 1.021 57.124 56.100 0.005 0.000 1.041 194 R CB -0.060 30.239 30.300 -0.001 0.000 1.115 194 R HN 0.638 nan 8.270 nan 0.000 0.559 195 T N -5.401 109.157 114.554 0.006 0.000 2.907 195 T HA 0.653 5.003 4.350 0.000 0.000 0.290 195 T C 1.416 176.119 174.700 0.005 0.000 1.066 195 T CA -0.007 62.097 62.100 0.006 0.000 1.012 195 T CB 1.744 70.614 68.868 0.002 0.000 1.184 195 T HN 0.286 nan 8.240 nan 0.000 0.522 196 A N 0.905 123.729 122.820 0.006 0.000 1.917 196 A HA 0.136 4.456 4.320 0.000 0.000 0.219 196 A C 2.560 180.142 177.584 -0.003 0.000 1.182 196 A CA 2.288 54.328 52.037 0.005 0.000 0.633 196 A CB -1.570 17.434 19.000 0.006 0.000 0.819 196 A HN 1.361 nan 8.150 nan 0.000 0.448 197 A N -0.218 122.600 122.820 -0.004 0.000 1.933 197 A HA -0.159 4.161 4.320 0.000 0.000 0.218 197 A C 1.766 179.342 177.584 -0.013 0.000 1.175 197 A CA 1.868 53.900 52.037 -0.008 0.000 0.628 197 A CB -0.572 18.424 19.000 -0.006 0.000 0.814 197 A HN 0.473 nan 8.150 nan 0.000 0.444 198 D N 0.299 120.693 120.400 -0.009 0.000 2.104 198 D HA -0.085 4.555 4.640 0.000 0.000 0.194 198 D C 2.294 178.583 176.300 -0.018 0.000 0.994 198 D CA 1.636 55.629 54.000 -0.011 0.000 0.830 198 D CB -0.591 40.206 40.800 -0.005 0.000 0.959 198 D HN 0.402 nan 8.370 nan 0.000 0.452 199 A N 0.986 123.796 122.820 -0.017 0.000 1.859 199 A HA -0.185 4.135 4.320 0.000 0.000 0.217 199 A C 2.431 179.979 177.584 -0.059 0.000 1.198 199 A CA 1.344 53.364 52.037 -0.029 0.000 0.629 199 A CB -1.008 17.985 19.000 -0.013 0.000 0.830 199 A HN 0.241 nan 8.150 nan 0.000 0.446 200 L N -1.029 120.163 121.223 -0.050 0.000 2.131 200 L HA -0.188 4.152 4.340 0.000 0.000 0.210 200 L C 3.055 179.886 176.870 -0.065 0.000 1.092 200 L CA 0.972 55.773 54.840 -0.065 0.000 0.759 200 L CB -0.609 41.426 42.059 -0.040 0.000 0.903 200 L HN 0.486 nan 8.230 nan 0.000 0.435 201 A N -0.352 122.441 122.820 -0.045 0.000 1.930 201 A HA -0.177 4.143 4.320 0.000 0.000 0.217 201 A C 2.289 179.845 177.584 -0.046 0.000 1.175 201 A CA 1.292 53.306 52.037 -0.039 0.000 0.627 201 A CB -0.253 18.732 19.000 -0.025 0.000 0.815 201 A HN 0.248 nan 8.150 nan 0.000 0.443 202 M N -0.407 119.162 119.600 -0.052 0.000 2.200 202 M HA 0.032 4.512 4.480 0.000 0.000 0.265 202 M C 2.093 178.341 176.300 -0.087 0.000 1.066 202 M CA 1.088 56.356 55.300 -0.054 0.000 1.127 202 M CB -1.410 31.166 32.600 -0.041 0.000 1.379 202 M HN 0.372 nan 8.290 nan 0.000 0.420 203 L N -0.141 120.998 121.223 -0.141 0.000 2.093 203 L HA -0.226 4.114 4.340 0.000 0.000 0.208 203 L C 2.115 178.899 176.870 -0.144 0.000 1.085 203 L CA 1.506 56.215 54.840 -0.219 0.000 0.755 203 L CB -0.704 41.142 42.059 -0.356 0.000 0.904 203 L HN 0.299 nan 8.230 nan 0.000 0.435 204 D N 0.102 120.442 120.400 -0.101 0.000 2.144 204 D HA -0.172 4.468 4.640 0.000 0.000 0.200 204 D C 2.085 178.355 176.300 -0.049 0.000 0.978 204 D CA 1.136 55.097 54.000 -0.065 0.000 0.833 204 D CB 0.170 40.941 40.800 -0.049 0.000 0.961 204 D HN 0.248 nan 8.370 nan 0.000 0.470 205 A N -0.919 121.873 122.820 -0.047 0.000 2.168 205 A HA 0.357 4.677 4.320 0.000 0.000 0.215 205 A C 1.861 179.426 177.584 -0.032 0.000 1.152 205 A CA 1.245 53.263 52.037 -0.032 0.000 0.716 205 A CB -0.334 18.651 19.000 -0.026 0.000 0.794 205 A HN 0.530 nan 8.150 nan 0.000 0.465 206 G N -2.864 105.909 108.800 -0.044 0.000 2.198 206 G HA2 0.257 4.217 3.960 0.000 0.000 0.156 206 G HA3 0.257 4.217 3.960 0.000 0.000 0.156 206 G C 0.259 175.138 174.900 -0.035 0.000 1.012 206 G CA 0.004 45.081 45.100 -0.038 0.000 0.692 206 G HN 1.341 nan 8.290 nan 0.000 0.492 207 A N 0.544 123.336 122.820 -0.046 0.000 2.425 207 A HA 0.693 5.013 4.320 0.000 0.000 0.249 207 A C 1.395 178.964 177.584 -0.026 0.000 1.084 207 A CA 1.302 53.329 52.037 -0.016 0.000 0.781 207 A CB 0.415 19.403 19.000 -0.021 0.000 1.019 207 A HN 1.392 nan 8.150 nan 0.000 0.490 208 T N -1.369 113.243 114.554 0.097 0.000 3.084 208 T HA 0.476 4.826 4.350 0.000 0.000 0.270 208 T C 0.285 175.226 174.700 0.402 0.000 1.008 208 T CA -0.149 62.081 62.100 0.217 0.000 0.900 208 T CB -0.135 68.827 68.868 0.156 0.000 1.084 208 T HN 0.756 nan 8.240 nan 0.000 0.538 209 R N 0.068 120.749 120.500 0.301 0.000 2.664 209 R HA 0.711 5.051 4.340 0.000 0.000 0.266 209 R C -2.398 173.981 176.300 0.132 0.000 1.046 209 R CA -0.725 55.517 56.100 0.237 0.000 0.885 209 R CB 1.056 31.424 30.300 0.112 0.000 1.254 209 R HN 0.239 nan 8.270 nan 0.000 0.465 210 L N 1.653 122.941 121.223 0.109 0.000 2.408 210 L HA 0.721 5.061 4.340 0.000 0.000 0.268 210 L C -0.037 176.872 176.870 0.064 0.000 0.986 210 L CA -1.150 53.733 54.840 0.072 0.000 0.820 210 L CB 2.561 44.661 42.059 0.069 0.000 1.303 210 L HN 0.844 nan 8.230 nan 0.000 0.411 211 G N 3.673 112.502 108.800 0.049 0.000 2.384 211 G HA2 0.712 4.672 3.960 0.000 0.000 0.316 211 G HA3 0.712 4.672 3.960 0.000 0.000 0.316 211 G C -0.942 173.986 174.900 0.046 0.000 1.160 211 G CA -0.274 44.852 45.100 0.043 0.000 0.936 211 G HN 0.355 nan 8.290 nan 0.000 0.455 212 L N 1.835 123.094 121.223 0.059 0.000 2.388 212 L HA 0.443 4.783 4.340 0.000 0.000 0.264 212 L C 1.107 178.004 176.870 0.045 0.000 0.998 212 L CA -0.986 53.891 54.840 0.061 0.000 0.817 212 L CB 2.406 44.521 42.059 0.093 0.000 1.338 212 L HN 0.610 nan 8.230 nan 0.000 0.414 213 S N -0.228 115.482 115.700 0.017 0.000 2.460 213 S HA 0.062 4.532 4.470 0.000 0.000 0.226 213 S C 1.125 175.753 174.600 0.047 0.000 1.057 213 S CA 0.448 58.634 58.200 -0.023 0.000 0.948 213 S CB 0.025 63.203 63.200 -0.038 0.000 0.822 213 S HN 0.785 nan 8.310 nan 0.000 0.512 214 G N 1.581 110.418 108.800 0.062 0.000 3.939 214 G HA2 0.405 4.365 3.960 0.000 0.000 0.268 214 G HA3 0.405 4.365 3.960 0.000 0.000 0.268 214 G C 0.470 175.427 174.900 0.095 0.000 1.172 214 G CA -0.177 44.970 45.100 0.079 0.000 1.614 214 G HN 0.362 nan 8.290 nan 0.000 0.639 215 T N 0.177 114.827 114.554 0.159 0.000 2.746 215 T HA -0.181 4.169 4.350 0.000 0.000 0.267 215 T C 2.393 177.113 174.700 0.033 0.000 1.039 215 T CA 1.149 63.309 62.100 0.099 0.000 1.142 215 T CB -0.016 68.901 68.868 0.083 0.000 0.866 215 T HN 0.490 nan 8.240 nan 0.000 0.444 216 R N 1.100 121.614 120.500 0.024 0.000 2.083 216 R HA -0.097 4.243 4.340 0.000 0.000 0.237 216 R C 2.628 178.937 176.300 0.015 0.000 1.137 216 R CA 1.609 57.711 56.100 0.004 0.000 0.951 216 R CB -0.552 29.752 30.300 0.007 0.000 0.851 216 R HN 0.375 nan 8.270 nan 0.000 0.434 217 A N 0.132 122.967 122.820 0.025 0.000 1.940 217 A HA -0.118 4.202 4.320 0.000 0.000 0.219 217 A C 2.288 179.883 177.584 0.019 0.000 1.176 217 A CA 1.693 53.742 52.037 0.021 0.000 0.631 217 A CB -0.551 18.462 19.000 0.022 0.000 0.814 217 A HN 0.258 nan 8.150 nan 0.000 0.446 218 V N 0.114 120.044 119.914 0.025 0.000 2.307 218 V HA -0.244 3.876 4.120 0.000 0.000 0.245 218 V C 2.571 178.678 176.094 0.021 0.000 1.045 218 V CA 1.943 64.257 62.300 0.024 0.000 1.024 218 V CB -0.703 31.139 31.823 0.032 0.000 0.651 218 V HN 0.582 nan 8.190 nan 0.000 0.449 219 L N -0.290 120.945 121.223 0.020 0.000 2.046 219 L HA -0.192 4.148 4.340 0.000 0.000 0.208 219 L C 2.372 179.250 176.870 0.013 0.000 1.077 219 L CA 1.566 56.416 54.840 0.017 0.000 0.747 219 L CB -0.875 41.190 42.059 0.010 0.000 0.896 219 L HN 0.328 nan 8.230 nan 0.000 0.432 220 D N 0.499 120.905 120.400 0.010 0.000 2.158 220 D HA -0.158 4.482 4.640 0.000 0.000 0.197 220 D C 2.093 178.398 176.300 0.009 0.000 0.995 220 D CA 1.510 55.515 54.000 0.008 0.000 0.846 220 D CB -0.371 40.433 40.800 0.008 0.000 0.941 220 D HN 0.364 nan 8.370 nan 0.000 0.456 221 G N -0.170 108.636 108.800 0.010 0.000 2.625 221 G HA2 -0.010 3.950 3.960 0.000 0.000 0.214 221 G HA3 -0.010 3.950 3.960 0.000 0.000 0.214 221 G C 0.850 175.755 174.900 0.008 0.000 1.132 221 G CA 0.104 45.209 45.100 0.008 0.000 0.782 221 G HN 0.189 nan 8.290 nan 0.000 0.538 222 L N 0.000 121.229 121.223 0.011 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.847 54.840 0.011 0.000 0.813 222 L CB 0.000 42.069 42.059 0.016 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502