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 3q58_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXSLLARLE QSVHENGGLI VSCQPVPGSP XDKPEIVAAX AQAAASAGAV DATA SEQUENCE AVRIEGIENL RTVRPHLSVP IIGIIKRDLT GSPVRITPYL QDVDALAQAG DATA SEQUENCE ADIIAFDASF RSRPVDIDSL LTRIRLHGLL AXADCSTVNE GISCHQKGIE DATA SEQUENCE FIGTTLSGYT GPITPVEPDL AXVTQLSHAG CRVIAEGRYN TPALAANAIE DATA SEQUENCE HGAWAVTVGS AITRIEHICQ WFSHAVKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.534 175.510 0.041 0.000 1.280 -1 N CA 0.000 53.069 53.050 0.032 0.000 0.885 -1 N CB 0.000 38.502 38.487 0.024 0.000 1.341 3 L N 2.370 123.636 121.223 0.073 0.000 2.056 3 L HA 0.283 4.623 4.340 0.000 0.000 0.207 3 L C 2.065 179.018 176.870 0.139 0.000 1.078 3 L CA 1.931 56.832 54.840 0.101 0.000 0.749 3 L CB -0.430 41.694 42.059 0.110 0.000 0.901 3 L HN 0.536 nan 8.230 nan 0.000 0.433 4 L N -0.314 120.985 121.223 0.126 0.000 2.046 4 L HA -0.090 4.251 4.340 0.000 0.000 0.208 4 L C 2.492 179.445 176.870 0.138 0.000 1.077 4 L CA 2.038 56.961 54.840 0.139 0.000 0.747 4 L CB -1.026 41.041 42.059 0.014 0.000 0.896 4 L HN 0.291 nan 8.230 nan 0.000 0.432 5 A N -0.517 122.358 122.820 0.092 0.000 1.898 5 A HA -0.227 4.093 4.320 0.000 0.000 0.216 5 A C 2.545 180.195 177.584 0.111 0.000 1.181 5 A CA 1.670 53.759 52.037 0.086 0.000 0.620 5 A CB -0.649 18.383 19.000 0.053 0.000 0.819 5 A HN 0.484 nan 8.150 nan 0.000 0.442 6 R N -0.843 119.721 120.500 0.106 0.000 2.073 6 R HA -0.140 4.200 4.340 0.000 0.000 0.234 6 R C 2.002 178.386 176.300 0.140 0.000 1.134 6 R CA 1.793 57.955 56.100 0.104 0.000 0.952 6 R CB -0.442 29.910 30.300 0.086 0.000 0.850 6 R HN 0.404 nan 8.270 nan 0.000 0.433 7 L N 1.663 123.002 121.223 0.193 0.000 2.083 7 L HA -0.119 4.221 4.340 0.000 0.000 0.209 7 L C 2.135 179.218 176.870 0.356 0.000 1.083 7 L CA 1.768 56.768 54.840 0.267 0.000 0.752 7 L CB -0.455 41.829 42.059 0.375 0.000 0.899 7 L HN 0.177 nan 8.230 nan 0.000 0.433 8 E N -0.523 119.910 120.200 0.388 0.000 2.051 8 E HA -0.258 4.092 4.350 0.000 0.000 0.192 8 E C 2.109 178.863 176.600 0.256 0.000 0.991 8 E CA 1.388 58.041 56.400 0.422 0.000 0.799 8 E CB -0.159 29.716 29.700 0.290 0.000 0.748 8 E HN 0.661 nan 8.360 nan 0.000 0.449 9 Q N 0.250 120.155 119.800 0.174 0.000 2.050 9 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 9 Q C 2.339 178.420 176.000 0.135 0.000 0.980 9 Q CA 1.618 57.502 55.803 0.136 0.000 0.840 9 Q CB -0.256 28.538 28.738 0.094 0.000 0.898 9 Q HN 0.092 nan 8.270 nan 0.000 0.424 10 S N -0.061 115.699 115.700 0.100 0.000 2.383 10 S HA -0.133 4.337 4.470 0.000 0.000 0.229 10 S C 2.010 176.606 174.600 -0.006 0.000 1.030 10 S CA 1.065 59.293 58.200 0.047 0.000 1.002 10 S CB -0.160 63.062 63.200 0.037 0.000 0.829 10 S HN 0.208 nan 8.310 nan 0.000 0.467 11 V N 2.126 122.019 119.914 -0.034 0.000 2.343 11 V HA -0.154 3.966 4.120 0.000 0.000 0.247 11 V C 2.504 178.539 176.094 -0.098 0.000 1.051 11 V CA 2.143 64.329 62.300 -0.190 0.000 1.036 11 V CB -0.902 30.625 31.823 -0.494 0.000 0.654 11 V HN 0.705 nan 8.190 nan 0.000 0.451 12 H N 0.550 119.585 119.070 -0.059 0.000 2.353 12 H HA -0.157 4.399 4.556 0.001 0.000 0.300 12 H C 2.212 177.522 175.328 -0.030 0.000 1.090 12 H CA 2.143 58.175 56.048 -0.027 0.000 1.327 12 H CB 0.271 30.047 29.762 0.024 0.000 1.383 12 H HN 0.583 nan 8.280 nan 0.000 0.508 13 E N -0.349 119.825 120.200 -0.042 0.000 2.170 13 E HA -0.043 4.307 4.350 0.000 0.000 0.191 13 E C 1.609 178.145 176.600 -0.106 0.000 0.981 13 E CA 0.505 56.854 56.400 -0.084 0.000 0.830 13 E CB 0.277 29.997 29.700 0.034 0.000 0.775 13 E HN 0.505 nan 8.360 nan 0.000 0.470 14 N N -0.226 118.419 118.700 -0.091 0.000 2.294 14 N HA 0.102 4.842 4.740 0.000 0.000 0.186 14 N C 0.384 175.828 175.510 -0.111 0.000 1.107 14 N CA 0.856 53.855 53.050 -0.086 0.000 0.884 14 N CB 1.707 40.156 38.487 -0.065 0.000 1.030 14 N HN 0.120 nan 8.380 nan 0.000 0.482 15 G N 0.075 108.789 108.800 -0.144 0.000 2.719 15 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 15 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 15 G C 0.028 174.803 174.900 -0.207 0.000 1.201 15 G CA -0.543 44.459 45.100 -0.163 0.000 0.768 15 G HN 0.269 nan 8.290 nan 0.000 0.629 16 G N -0.127 108.512 108.800 -0.269 0.000 2.985 16 G HA2 0.601 4.561 3.960 0.000 0.000 0.282 16 G HA3 0.601 4.561 3.960 0.000 0.000 0.282 16 G C 0.000 174.748 174.900 -0.254 0.000 0.791 16 G CA 0.239 45.117 45.100 -0.370 0.000 1.934 16 G HN 1.474 nan 8.290 nan 0.000 0.563 17 L N 3.005 124.113 121.223 -0.192 0.000 2.305 17 L HA 0.678 5.018 4.340 0.000 0.000 0.284 17 L C -0.622 176.179 176.870 -0.116 0.000 1.013 17 L CA -0.900 53.861 54.840 -0.131 0.000 0.819 17 L CB 1.210 43.215 42.059 -0.090 0.000 1.227 17 L HN 0.246 nan 8.230 nan 0.000 0.417 18 I N 5.570 126.081 120.570 -0.098 0.000 2.433 18 I HA 0.462 4.632 4.170 0.000 0.000 0.292 18 I C -0.812 175.277 176.117 -0.046 0.000 1.001 18 I CA -0.975 60.280 61.300 -0.075 0.000 1.119 18 I CB 2.060 40.012 38.000 -0.079 0.000 1.289 18 I HN 0.250 nan 8.210 nan 0.000 0.438 19 V N 4.569 124.462 119.914 -0.035 0.000 2.417 19 V HA 0.247 4.367 4.120 0.000 0.000 0.291 19 V C 0.186 176.268 176.094 -0.020 0.000 1.024 19 V CA -0.514 61.775 62.300 -0.019 0.000 0.861 19 V CB 1.700 33.514 31.823 -0.015 0.000 0.985 19 V HN 0.784 nan 8.190 nan 0.000 0.436 20 S N 4.167 119.858 115.700 -0.014 0.000 2.439 20 S HA 0.183 4.654 4.470 0.000 0.000 0.282 20 S C 0.079 174.664 174.600 -0.025 0.000 1.170 20 S CA -0.568 57.619 58.200 -0.021 0.000 1.054 20 S CB -0.037 63.151 63.200 -0.020 0.000 0.956 20 S HN 0.838 nan 8.310 nan 0.000 0.490 21 C N 6.372 125.656 119.300 -0.026 0.000 2.484 21 C HA 0.405 4.865 4.460 0.000 0.000 0.494 21 C C 0.337 175.305 174.990 -0.037 0.000 1.052 21 C CA -0.710 58.290 59.018 -0.029 0.000 1.307 21 C CB -1.943 25.784 27.740 -0.021 0.000 1.464 21 C HN 0.774 nan 8.230 nan 0.000 0.564 22 Q N 2.837 122.606 119.800 -0.050 0.000 2.454 22 Q HA 0.281 4.621 4.340 0.000 0.000 0.255 22 Q C -2.376 173.572 176.000 -0.086 0.000 1.034 22 Q CA -1.326 54.442 55.803 -0.059 0.000 0.736 22 Q CB 2.195 30.897 28.738 -0.060 0.000 1.210 22 Q HN 0.439 nan 8.270 nan 0.000 0.500 23 P HA 0.049 nan 4.420 nan 0.000 0.274 23 P C -0.024 177.218 177.300 -0.097 0.000 1.256 23 P CA -0.410 62.633 63.100 -0.095 0.000 0.795 23 P CB 0.851 32.512 31.700 -0.065 0.000 1.038 24 V N 3.010 122.860 119.914 -0.107 0.000 2.540 24 V HA 0.021 4.141 4.120 0.000 0.000 0.297 24 V C -1.651 174.424 176.094 -0.031 0.000 1.024 24 V CA -0.728 61.534 62.300 -0.064 0.000 1.105 24 V CB -0.520 31.288 31.823 -0.025 0.000 0.938 24 V HN 0.601 nan 8.190 nan 0.000 0.482 25 P HA 0.169 nan 4.420 nan 0.000 0.268 25 P C 0.940 178.237 177.300 -0.004 0.000 1.204 25 P CA 1.133 64.227 63.100 -0.010 0.000 0.768 25 P CB 0.817 32.515 31.700 -0.003 0.000 0.842 26 G N 1.631 110.427 108.800 -0.006 0.000 2.225 26 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 26 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 26 G C 0.528 175.423 174.900 -0.007 0.000 0.988 26 G CA 0.344 45.442 45.100 -0.004 0.000 0.625 26 G HN 0.824 nan 8.290 nan 0.000 0.527 27 S N 1.605 117.298 115.700 -0.012 0.000 2.573 27 S HA 0.484 4.955 4.470 0.000 0.000 0.277 27 S C -0.857 173.731 174.600 -0.019 0.000 1.346 27 S CA 0.052 58.242 58.200 -0.017 0.000 1.034 27 S CB 0.671 63.855 63.200 -0.027 0.000 0.879 27 S HN 0.253 nan 8.310 nan 0.000 0.528 31 K N 1.664 122.055 120.400 -0.014 0.000 2.422 31 K HA 0.462 4.782 4.320 0.000 0.000 0.251 31 K C -2.043 174.553 176.600 -0.006 0.000 0.933 31 K CA -2.048 54.233 56.287 -0.009 0.000 0.798 31 K CB 2.469 34.964 32.500 -0.009 0.000 1.238 31 K HN -0.182 nan 8.250 nan 0.000 0.428 32 P HA -0.175 nan 4.420 nan 0.000 0.216 32 P C 0.265 177.571 177.300 0.011 0.000 1.150 32 P CA 1.312 64.415 63.100 0.005 0.000 0.837 32 P CB 0.354 32.059 31.700 0.009 0.000 0.786 33 E N -0.811 119.395 120.200 0.009 0.000 2.150 33 E HA -0.101 4.250 4.350 0.000 0.000 0.193 33 E C 1.974 178.573 176.600 -0.003 0.000 0.985 33 E CA 0.872 57.277 56.400 0.008 0.000 0.814 33 E CB -0.897 28.803 29.700 -0.000 0.000 0.752 33 E HN 0.304 nan 8.360 nan 0.000 0.466 34 I N -0.234 120.332 120.570 -0.008 0.000 2.333 34 I HA -0.176 3.995 4.170 0.000 0.000 0.246 34 I C 1.968 178.077 176.117 -0.013 0.000 1.106 34 I CA 0.442 61.734 61.300 -0.015 0.000 1.411 34 I CB -0.162 37.826 38.000 -0.019 0.000 1.082 34 I HN -0.018 nan 8.210 nan 0.000 0.420 35 V N 1.464 121.372 119.914 -0.010 0.000 2.324 35 V HA -0.341 3.779 4.120 0.000 0.000 0.250 35 V C 2.780 178.875 176.094 0.001 0.000 1.060 35 V CA 2.176 64.471 62.300 -0.009 0.000 1.042 35 V CB -1.046 30.772 31.823 -0.008 0.000 0.650 35 V HN 0.506 nan 8.190 nan 0.000 0.450 36 A N -0.244 122.584 122.820 0.013 0.000 1.933 36 A HA 0.122 4.442 4.320 0.000 0.000 0.218 36 A C 1.687 179.282 177.584 0.018 0.000 1.175 36 A CA 1.314 53.371 52.037 0.033 0.000 0.628 36 A CB -0.587 18.456 19.000 0.071 0.000 0.814 36 A HN 0.623 nan 8.150 nan 0.000 0.444 40 Q N 0.471 120.277 119.800 0.009 0.000 2.084 40 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 40 Q C 2.344 178.344 176.000 -0.001 0.000 0.978 40 Q CA 1.779 57.588 55.803 0.010 0.000 0.844 40 Q CB -0.260 28.484 28.738 0.009 0.000 0.898 40 Q HN 0.757 nan 8.270 nan 0.000 0.426 41 A N 1.355 124.171 122.820 -0.006 0.000 1.883 41 A HA -0.180 4.140 4.320 0.000 0.000 0.217 41 A C 2.345 179.924 177.584 -0.008 0.000 1.186 41 A CA 1.788 53.819 52.037 -0.009 0.000 0.624 41 A CB -0.950 18.043 19.000 -0.012 0.000 0.822 41 A HN 0.410 nan 8.150 nan 0.000 0.444 42 A N -0.222 122.594 122.820 -0.008 0.000 1.902 42 A HA 0.139 4.459 4.320 0.000 0.000 0.217 42 A C 2.514 180.091 177.584 -0.011 0.000 1.181 42 A CA 2.224 54.255 52.037 -0.009 0.000 0.623 42 A CB -1.078 17.916 19.000 -0.011 0.000 0.818 42 A HN 1.152 nan 8.150 nan 0.000 0.443 43 A N 0.240 123.055 122.820 -0.008 0.000 1.972 43 A HA -0.085 4.235 4.320 0.000 0.000 0.219 43 A C 2.408 179.988 177.584 -0.007 0.000 1.169 43 A CA 2.218 54.251 52.037 -0.007 0.000 0.635 43 A CB -0.869 18.131 19.000 0.000 0.000 0.810 43 A HN 1.071 nan 8.150 nan 0.000 0.446 44 S N -1.236 114.460 115.700 -0.005 0.000 2.522 44 S HA 0.380 4.850 4.470 0.000 0.000 0.227 44 S C 1.150 175.745 174.600 -0.008 0.000 0.986 44 S CA 0.813 59.010 58.200 -0.005 0.000 0.929 44 S CB -0.063 63.134 63.200 -0.005 0.000 0.769 44 S HN 1.025 nan 8.310 nan 0.000 0.529 45 A N -0.480 122.333 122.820 -0.011 0.000 2.610 45 A HA 0.730 5.050 4.320 0.000 0.000 0.291 45 A C 1.193 178.766 177.584 -0.017 0.000 1.116 45 A CA 0.078 52.107 52.037 -0.012 0.000 0.963 45 A CB -0.193 18.802 19.000 -0.009 0.000 1.220 45 A HN 1.251 nan 8.150 nan 0.000 0.530 46 G N -1.382 107.404 108.800 -0.022 0.000 2.421 46 G HA2 0.229 4.189 3.960 0.000 0.000 0.188 46 G HA3 0.229 4.189 3.960 0.000 0.000 0.188 46 G C 0.500 175.374 174.900 -0.043 0.000 1.001 46 G CA -0.083 44.997 45.100 -0.033 0.000 0.693 46 G HN 1.542 nan 8.290 nan 0.000 0.479 47 A N 1.210 124.008 122.820 -0.036 0.000 2.491 47 A HA 0.600 4.920 4.320 0.000 0.000 0.261 47 A C 1.752 179.309 177.584 -0.045 0.000 1.101 47 A CA 0.699 52.710 52.037 -0.043 0.000 0.772 47 A CB 0.622 19.603 19.000 -0.031 0.000 1.043 47 A HN 1.582 nan 8.150 nan 0.000 0.501 48 V N 0.046 119.921 119.914 -0.065 0.000 3.129 48 V HA 0.507 4.627 4.120 0.000 0.000 0.259 48 V C 0.741 176.814 176.094 -0.035 0.000 1.116 48 V CA 1.104 63.371 62.300 -0.056 0.000 1.127 48 V CB -1.432 30.334 31.823 -0.094 0.000 0.742 48 V HN 1.727 nan 8.190 nan 0.000 0.474 49 A N -0.212 122.580 122.820 -0.045 0.000 2.586 49 A HA 0.772 5.092 4.320 0.000 0.000 0.291 49 A C -0.899 176.660 177.584 -0.042 0.000 1.062 49 A CA 0.029 52.043 52.037 -0.039 0.000 0.666 49 A CB 1.613 20.582 19.000 -0.053 0.000 1.281 49 A HN 1.407 nan 8.150 nan 0.000 0.421 50 V N -1.415 118.478 119.914 -0.035 0.000 2.914 50 V HA 0.904 5.024 4.120 0.000 0.000 0.314 50 V C -0.284 175.789 176.094 -0.036 0.000 1.084 50 V CA -0.940 61.341 62.300 -0.032 0.000 0.963 50 V CB 1.749 33.560 31.823 -0.020 0.000 1.025 50 V HN 1.195 nan 8.190 nan 0.000 0.432 51 R N 3.192 123.671 120.500 -0.034 0.000 2.338 51 R HA 0.702 5.042 4.340 0.000 0.000 0.317 51 R C -1.424 174.861 176.300 -0.024 0.000 0.968 51 R CA -0.644 55.436 56.100 -0.032 0.000 0.849 51 R CB 1.198 31.477 30.300 -0.035 0.000 1.128 51 R HN 0.795 nan 8.270 nan 0.000 0.448 52 I N 3.132 123.690 120.570 -0.019 0.000 2.509 52 I HA 0.327 4.497 4.170 0.000 0.000 0.293 52 I C -0.176 175.934 176.117 -0.012 0.000 1.020 52 I CA -0.700 60.591 61.300 -0.015 0.000 1.088 52 I CB 1.767 39.761 38.000 -0.010 0.000 1.267 52 I HN 0.689 nan 8.210 nan 0.000 0.430 53 E N 3.843 124.036 120.200 -0.013 0.000 2.179 53 E HA 0.608 4.958 4.350 0.000 0.000 0.275 53 E C -0.251 176.346 176.600 -0.004 0.000 0.945 53 E CA -0.195 56.200 56.400 -0.008 0.000 0.792 53 E CB 2.097 31.789 29.700 -0.014 0.000 1.125 53 E HN 0.834 nan 8.360 nan 0.000 0.397 54 G N 4.699 113.500 108.800 0.002 0.000 2.785 54 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 54 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 54 G C 0.546 175.448 174.900 0.002 0.000 1.155 54 G CA -0.314 44.789 45.100 0.005 0.000 0.760 54 G HN 0.414 nan 8.290 nan 0.000 0.624 55 I N 1.135 121.708 120.570 0.004 0.000 2.286 55 I HA -0.046 4.124 4.170 0.000 0.000 0.245 55 I C 2.562 178.678 176.117 -0.002 0.000 1.104 55 I CA 2.159 63.459 61.300 -0.001 0.000 1.397 55 I CB -0.868 37.132 38.000 0.001 0.000 1.072 55 I HN 0.824 nan 8.210 nan 0.000 0.417 56 E N 1.833 122.033 120.200 0.001 0.000 2.058 56 E HA -0.211 4.140 4.350 0.000 0.000 0.194 56 E C 1.916 178.518 176.600 0.002 0.000 0.997 56 E CA 1.593 57.994 56.400 0.001 0.000 0.801 56 E CB -0.131 29.570 29.700 0.003 0.000 0.746 56 E HN 0.338 nan 8.360 nan 0.000 0.450 57 N N 0.137 118.838 118.700 0.001 0.000 2.084 57 N HA -0.159 4.581 4.740 0.000 0.000 0.190 57 N C 1.787 177.298 175.510 0.001 0.000 1.030 57 N CA 1.263 54.314 53.050 0.002 0.000 0.849 57 N CB -0.615 37.871 38.487 -0.002 0.000 1.012 57 N HN 0.214 nan 8.380 nan 0.000 0.423 58 L N 1.896 123.116 121.223 -0.003 0.000 2.012 58 L HA -0.108 4.232 4.340 0.000 0.000 0.210 58 L C 2.187 179.049 176.870 -0.014 0.000 1.073 58 L CA 1.605 56.440 54.840 -0.008 0.000 0.748 58 L CB -0.432 41.621 42.059 -0.010 0.000 0.891 58 L HN 0.052 nan 8.230 nan 0.000 0.431 59 R N -1.367 119.124 120.500 -0.014 0.000 2.091 59 R HA -0.144 4.196 4.340 0.000 0.000 0.238 59 R C 2.028 178.312 176.300 -0.026 0.000 1.136 59 R CA 1.900 57.986 56.100 -0.023 0.000 0.959 59 R CB -0.885 29.405 30.300 -0.016 0.000 0.856 59 R HN 0.429 nan 8.270 nan 0.000 0.437 60 T N 0.454 115.006 114.554 -0.003 0.000 2.821 60 T HA -0.058 4.292 4.350 0.000 0.000 0.267 60 T C 1.977 176.704 174.700 0.045 0.000 1.046 60 T CA 1.064 63.179 62.100 0.025 0.000 1.139 60 T CB -0.031 68.859 68.868 0.037 0.000 0.871 60 T HN 0.001 nan 8.240 nan 0.000 0.454 61 V N 1.391 121.320 119.914 0.025 0.000 2.407 61 V HA -0.071 4.049 4.120 0.000 0.000 0.245 61 V C 2.613 178.701 176.094 -0.009 0.000 1.041 61 V CA 1.397 63.720 62.300 0.038 0.000 1.040 61 V CB -0.515 31.319 31.823 0.019 0.000 0.671 61 V HN 0.242 nan 8.190 nan 0.000 0.455 62 R N 1.447 121.918 120.500 -0.048 0.000 2.112 62 R HA -0.173 4.167 4.340 0.000 0.000 0.242 62 R C -0.245 175.983 176.300 -0.121 0.000 1.137 62 R CA 2.460 58.520 56.100 -0.066 0.000 0.944 62 R CB -1.846 28.419 30.300 -0.059 0.000 0.857 62 R HN 0.420 nan 8.270 nan 0.000 0.435 63 P HA -0.076 nan 4.420 nan 0.000 0.223 63 P C 0.015 177.115 177.300 -0.334 0.000 1.151 63 P CA 1.266 64.159 63.100 -0.344 0.000 0.787 63 P CB 0.049 31.428 31.700 -0.534 0.000 0.788 64 H N -2.009 117.060 119.070 -0.001 0.000 2.542 64 H HA 0.351 4.907 4.556 0.000 0.000 0.283 64 H C 0.074 175.401 175.328 -0.002 0.000 1.059 64 H CA -0.382 55.665 56.048 -0.002 0.000 1.162 64 H CB 0.294 30.054 29.762 -0.004 0.000 1.539 64 H HN 0.125 nan 8.280 nan 0.000 0.543 65 L N 1.364 122.622 121.223 0.060 0.000 2.385 65 L HA 0.238 4.578 4.340 0.000 0.000 0.273 65 L C 1.061 177.944 176.870 0.022 0.000 0.990 65 L CA -0.251 54.614 54.840 0.041 0.000 0.821 65 L CB 1.984 44.060 42.059 0.028 0.000 1.279 65 L HN -0.022 nan 8.230 nan 0.000 0.412 66 S N 2.210 117.924 115.700 0.023 0.000 2.511 66 S HA 0.160 4.630 4.470 0.000 0.000 0.214 66 S C 0.454 175.066 174.600 0.019 0.000 0.997 66 S CA 0.316 58.528 58.200 0.020 0.000 0.908 66 S CB -0.166 63.047 63.200 0.021 0.000 0.803 66 S HN 0.449 nan 8.310 nan 0.000 0.504 67 V N -0.710 119.214 119.914 0.016 0.000 3.036 67 V HA 0.647 4.767 4.120 0.000 0.000 0.308 67 V C -3.001 173.101 176.094 0.014 0.000 1.070 67 V CA -2.650 59.659 62.300 0.015 0.000 1.056 67 V CB 0.040 31.866 31.823 0.006 0.000 1.084 67 V HN -0.025 nan 8.190 nan 0.000 0.471 68 P HA 0.388 nan 4.420 nan 0.000 0.269 68 P C -0.679 176.620 177.300 -0.003 0.000 1.209 68 P CA 0.156 63.266 63.100 0.017 0.000 0.776 68 P CB 0.321 32.039 31.700 0.031 0.000 0.876 69 I N 3.182 123.750 120.570 -0.003 0.000 2.378 69 I HA 0.323 4.494 4.170 0.000 0.000 0.291 69 I C 0.169 176.275 176.117 -0.018 0.000 0.992 69 I CA -0.719 60.573 61.300 -0.012 0.000 1.154 69 I CB 1.181 39.177 38.000 -0.007 0.000 1.315 69 I HN 0.130 nan 8.210 nan 0.000 0.448 70 I N 5.700 126.249 120.570 -0.035 0.000 2.301 70 I HA 0.290 4.460 4.170 0.000 0.000 0.292 70 I C 0.810 176.919 176.117 -0.014 0.000 1.046 70 I CA -0.001 61.278 61.300 -0.036 0.000 1.282 70 I CB 0.918 38.875 38.000 -0.072 0.000 1.409 70 I HN 0.604 nan 8.210 nan 0.000 0.484 71 G N 7.521 116.324 108.800 0.005 0.000 2.371 71 G HA2 0.768 4.728 3.960 0.000 0.000 0.326 71 G HA3 0.768 4.728 3.960 0.000 0.000 0.326 71 G C -0.647 174.267 174.900 0.023 0.000 1.127 71 G CA -0.473 44.632 45.100 0.009 0.000 0.885 71 G HN 0.682 nan 8.290 nan 0.000 0.477 72 I N -1.421 119.159 120.570 0.017 0.000 3.095 72 I HA 0.712 4.882 4.170 0.000 0.000 0.310 72 I C -1.281 174.849 176.117 0.021 0.000 1.196 72 I CA -1.526 59.791 61.300 0.028 0.000 0.985 72 I CB 2.628 40.639 38.000 0.018 0.000 1.250 72 I HN 0.288 nan 8.210 nan 0.000 0.446 73 I N 2.694 123.282 120.570 0.030 0.000 2.418 73 I HA 0.403 4.573 4.170 0.000 0.000 0.287 73 I C -0.561 175.569 176.117 0.021 0.000 1.008 73 I CA -0.552 60.765 61.300 0.028 0.000 1.104 73 I CB 1.987 40.013 38.000 0.044 0.000 1.264 73 I HN 0.568 nan 8.210 nan 0.000 0.438 74 K N 6.834 127.241 120.400 0.012 0.000 2.240 74 K HA 0.544 4.864 4.320 0.000 0.000 0.271 74 K C -0.695 175.911 176.600 0.010 0.000 1.018 74 K CA -0.551 55.738 56.287 0.003 0.000 0.874 74 K CB 0.998 33.494 32.500 -0.008 0.000 1.098 74 K HN 0.545 nan 8.250 nan 0.000 0.458 75 R N 2.384 122.887 120.500 0.003 0.000 2.873 75 R HA 0.275 4.615 4.340 0.000 0.000 0.264 75 R C -0.435 175.872 176.300 0.011 0.000 1.026 75 R CA -0.886 55.223 56.100 0.015 0.000 1.002 75 R CB 1.299 31.605 30.300 0.010 0.000 1.174 75 R HN 0.622 nan 8.270 nan 0.000 0.488 76 D N 0.329 120.745 120.400 0.026 0.000 2.473 76 D HA 0.144 4.785 4.640 0.000 0.000 0.242 76 D C 0.706 177.026 176.300 0.033 0.000 1.106 76 D CA 0.508 54.523 54.000 0.025 0.000 0.854 76 D CB 0.813 41.629 40.800 0.026 0.000 1.192 76 D HN 0.287 nan 8.370 nan 0.000 0.503 77 L N 1.312 122.565 121.223 0.050 0.000 3.110 77 L HA 0.181 4.521 4.340 0.000 0.000 0.266 77 L C 1.630 178.554 176.870 0.090 0.000 1.257 77 L CA 0.099 54.976 54.840 0.063 0.000 1.038 77 L CB 0.463 42.561 42.059 0.064 0.000 1.395 77 L HN -0.089 nan 8.230 nan 0.000 0.566 78 T N -3.836 110.762 114.554 0.073 0.000 3.055 78 T HA 0.035 4.385 4.350 0.000 0.000 0.265 78 T C 1.598 176.347 174.700 0.082 0.000 1.111 78 T CA 0.833 62.990 62.100 0.095 0.000 1.118 78 T CB 0.196 69.029 68.868 -0.057 0.000 0.909 78 T HN 0.482 nan 8.240 nan 0.000 0.501 79 G N 0.964 109.797 108.800 0.055 0.000 2.143 79 G HA2 -0.202 3.758 3.960 0.000 0.000 0.249 79 G HA3 -0.202 3.758 3.960 0.000 0.000 0.249 79 G C 0.190 175.111 174.900 0.035 0.000 0.981 79 G CA 0.499 45.627 45.100 0.046 0.000 0.665 79 G HN 1.469 nan 8.290 nan 0.000 0.528 80 S N -1.413 114.300 115.700 0.023 0.000 2.697 80 S HA 0.854 5.324 4.470 0.000 0.000 0.289 80 S C -1.640 172.968 174.600 0.012 0.000 1.149 80 S CA -0.398 57.813 58.200 0.017 0.000 0.850 80 S CB 2.521 65.728 63.200 0.011 0.000 1.151 80 S HN 0.011 nan 8.310 nan 0.000 0.491 81 P HA 0.169 nan 4.420 nan 0.000 0.241 81 P C -0.052 177.256 177.300 0.013 0.000 1.191 81 P CA 0.166 63.278 63.100 0.020 0.000 0.771 81 P CB -0.202 31.515 31.700 0.029 0.000 0.929 82 V N 1.730 121.644 119.914 0.001 0.000 2.508 82 V HA 0.108 4.228 4.120 0.000 0.000 0.281 82 V C 1.698 177.772 176.094 -0.032 0.000 1.041 82 V CA 0.323 62.618 62.300 -0.008 0.000 1.016 82 V CB 0.769 32.586 31.823 -0.011 0.000 0.984 82 V HN 0.058 nan 8.190 nan 0.000 0.478 83 R N 3.421 123.909 120.500 -0.019 0.000 2.225 83 R HA 0.382 4.722 4.340 0.000 0.000 0.194 83 R C 0.211 176.497 176.300 -0.022 0.000 0.949 83 R CA 0.005 56.090 56.100 -0.024 0.000 1.088 83 R CB 0.442 30.736 30.300 -0.011 0.000 1.106 83 R HN 0.523 nan 8.270 nan 0.000 0.566 84 I N 3.125 123.692 120.570 -0.005 0.000 2.308 84 I HA 0.041 4.211 4.170 0.000 0.000 0.293 84 I C -0.299 175.850 176.117 0.053 0.000 1.078 84 I CA 0.181 61.490 61.300 0.016 0.000 1.292 84 I CB 0.870 38.876 38.000 0.010 0.000 1.423 84 I HN 0.241 nan 8.210 nan 0.000 0.493 85 T N 6.177 120.754 114.554 0.039 0.000 3.580 85 T HA -0.085 4.265 4.350 0.000 0.000 0.402 85 T C -1.720 172.989 174.700 0.015 0.000 0.765 85 T CA -0.028 62.105 62.100 0.056 0.000 2.064 85 T CB -1.016 67.925 68.868 0.123 0.000 1.724 85 T HN 0.546 nan 8.240 nan 0.000 0.719 86 P HA 0.083 nan 4.420 nan 0.000 0.230 86 P C 0.123 177.255 177.300 -0.279 0.000 1.168 86 P CA 0.764 63.713 63.100 -0.252 0.000 0.793 86 P CB 0.257 31.674 31.700 -0.471 0.000 0.851 87 Y N -0.967 119.345 120.300 0.021 0.000 2.457 87 Y HA 0.284 4.834 4.550 0.000 0.000 0.333 87 Y C 1.968 177.867 175.900 -0.002 0.000 1.119 87 Y CA -0.910 57.195 58.100 0.009 0.000 1.143 87 Y CB 0.635 39.102 38.460 0.012 0.000 1.230 87 Y HN -0.352 nan 8.280 nan 0.000 0.469 88 L N 0.218 121.553 121.223 0.187 0.000 2.083 88 L HA -0.241 4.099 4.340 0.000 0.000 0.209 88 L C 1.660 178.590 176.870 0.100 0.000 1.083 88 L CA 1.462 56.362 54.840 0.099 0.000 0.752 88 L CB -0.316 41.785 42.059 0.070 0.000 0.899 88 L HN 0.711 nan 8.230 nan 0.000 0.433 89 Q N -0.344 119.517 119.800 0.102 0.000 2.291 89 Q HA -0.162 4.178 4.340 0.000 0.000 0.205 89 Q C 1.734 177.777 176.000 0.072 0.000 0.970 89 Q CA 1.113 56.953 55.803 0.063 0.000 0.876 89 Q CB -0.157 28.587 28.738 0.009 0.000 0.935 89 Q HN 0.413 nan 8.270 nan 0.000 0.455 90 D N -0.506 119.967 120.400 0.121 0.000 2.117 90 D HA -0.101 4.539 4.640 0.000 0.000 0.198 90 D C 1.863 178.189 176.300 0.043 0.000 0.982 90 D CA 0.890 54.946 54.000 0.093 0.000 0.828 90 D CB -0.132 40.743 40.800 0.125 0.000 0.967 90 D HN 0.071 nan 8.370 nan 0.000 0.464 91 V N 1.960 121.900 119.914 0.044 0.000 2.287 91 V HA -0.241 3.879 4.120 0.000 0.000 0.248 91 V C 1.934 177.981 176.094 -0.078 0.000 1.053 91 V CA 1.835 64.141 62.300 0.009 0.000 1.027 91 V CB -0.457 31.391 31.823 0.041 0.000 0.646 91 V HN 0.094 nan 8.190 nan 0.000 0.447 92 D N 0.479 120.865 120.400 -0.023 0.000 2.104 92 D HA -0.172 4.468 4.640 0.000 0.000 0.194 92 D C 2.201 178.416 176.300 -0.142 0.000 0.994 92 D CA 1.853 55.800 54.000 -0.089 0.000 0.830 92 D CB -0.341 40.503 40.800 0.072 0.000 0.959 92 D HN 0.479 nan 8.370 nan 0.000 0.452 93 A N 0.490 123.275 122.820 -0.058 0.000 1.929 93 A HA -0.060 4.260 4.320 0.000 0.000 0.216 93 A C 2.433 179.981 177.584 -0.059 0.000 1.176 93 A CA 0.667 52.678 52.037 -0.043 0.000 0.628 93 A CB -0.668 18.327 19.000 -0.008 0.000 0.816 93 A HN 0.175 nan 8.150 nan 0.000 0.444 94 L N -0.742 120.445 121.223 -0.061 0.000 2.046 94 L HA -0.183 4.158 4.340 0.000 0.000 0.208 94 L C 3.095 179.912 176.870 -0.090 0.000 1.077 94 L CA 1.035 55.843 54.840 -0.053 0.000 0.747 94 L CB -0.508 41.536 42.059 -0.025 0.000 0.896 94 L HN 0.435 nan 8.230 nan 0.000 0.432 95 A N -0.671 122.039 122.820 -0.184 0.000 1.877 95 A HA -0.275 4.045 4.320 0.000 0.000 0.216 95 A C 2.268 179.760 177.584 -0.153 0.000 1.186 95 A CA 1.710 53.604 52.037 -0.239 0.000 0.620 95 A CB -0.639 17.977 19.000 -0.640 0.000 0.822 95 A HN 0.460 nan 8.150 nan 0.000 0.443 96 Q N -0.612 119.098 119.800 -0.149 0.000 2.226 96 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 96 Q C 1.858 177.831 176.000 -0.044 0.000 0.975 96 Q CA 1.349 57.111 55.803 -0.068 0.000 0.866 96 Q CB -0.230 28.480 28.738 -0.046 0.000 0.915 96 Q HN 0.609 nan 8.270 nan 0.000 0.440 97 A N -0.870 121.922 122.820 -0.047 0.000 2.251 97 A HA 0.305 4.625 4.320 0.000 0.000 0.209 97 A C 1.329 178.895 177.584 -0.031 0.000 1.187 97 A CA 0.885 52.902 52.037 -0.033 0.000 0.823 97 A CB 0.089 19.073 19.000 -0.028 0.000 0.846 97 A HN 0.548 nan 8.150 nan 0.000 0.486 98 G N -2.100 106.681 108.800 -0.031 0.000 2.168 98 G HA2 0.184 4.144 3.960 0.000 0.000 0.197 98 G HA3 0.184 4.144 3.960 0.000 0.000 0.197 98 G C 0.387 175.279 174.900 -0.014 0.000 0.997 98 G CA 0.019 45.106 45.100 -0.022 0.000 0.658 98 G HN 1.466 nan 8.290 nan 0.000 0.513 99 A N 0.239 123.049 122.820 -0.016 0.000 2.531 99 A HA 0.505 4.825 4.320 0.000 0.000 0.236 99 A C 1.152 178.743 177.584 0.013 0.000 1.062 99 A CA 1.068 53.103 52.037 -0.003 0.000 0.760 99 A CB 0.286 19.284 19.000 -0.004 0.000 0.995 99 A HN 0.257 nan 8.150 nan 0.000 0.501 100 D N 0.882 121.297 120.400 0.025 0.000 2.324 100 D HA 0.155 4.796 4.640 0.000 0.000 0.212 100 D C 0.044 176.390 176.300 0.077 0.000 0.984 100 D CA 1.119 55.148 54.000 0.048 0.000 0.885 100 D CB 0.291 41.120 40.800 0.048 0.000 0.996 100 D HN 0.541 nan 8.370 nan 0.000 0.505 101 I N 1.873 122.482 120.570 0.064 0.000 2.498 101 I HA 0.205 4.375 4.170 0.000 0.000 0.290 101 I C -0.643 175.525 176.117 0.084 0.000 1.032 101 I CA -0.685 60.674 61.300 0.098 0.000 1.073 101 I CB 2.924 40.946 38.000 0.037 0.000 1.251 101 I HN -0.272 nan 8.210 nan 0.000 0.426 102 I N 5.031 125.680 120.570 0.132 0.000 2.339 102 I HA 0.539 4.709 4.170 0.000 0.000 0.290 102 I C 0.404 176.647 176.117 0.209 0.000 0.994 102 I CA -0.333 61.051 61.300 0.141 0.000 1.191 102 I CB 1.371 39.458 38.000 0.145 0.000 1.343 102 I HN 0.582 nan 8.210 nan 0.000 0.458 103 A N 7.462 130.372 122.820 0.151 0.000 2.312 103 A HA 0.919 5.239 4.320 0.000 0.000 0.328 103 A C -0.807 176.899 177.584 0.203 0.000 1.158 103 A CA -0.318 51.788 52.037 0.114 0.000 0.821 103 A CB 1.019 20.026 19.000 0.011 0.000 1.170 103 A HN 0.648 nan 8.150 nan 0.000 0.490 104 F N -0.301 119.664 119.950 0.026 0.000 2.678 104 F HA 0.492 5.019 4.527 0.000 0.000 0.308 104 F C -0.754 175.052 175.800 0.009 0.000 1.118 104 F CA -1.294 56.714 58.000 0.014 0.000 0.959 104 F CB 1.075 40.088 39.000 0.021 0.000 1.305 104 F HN 0.496 nan 8.300 nan 0.000 0.443 105 D N 1.921 122.386 120.400 0.107 0.000 2.434 105 D HA 0.273 4.913 4.640 0.000 0.000 0.252 105 D C 0.185 176.536 176.300 0.085 0.000 1.185 105 D CA 0.611 54.627 54.000 0.027 0.000 0.886 105 D CB 1.604 42.440 40.800 0.059 0.000 1.148 105 D HN 0.895 nan 8.370 nan 0.000 0.483 106 A N 3.329 126.093 122.820 -0.094 0.000 2.637 106 A HA 0.231 4.552 4.320 0.000 0.000 0.293 106 A C 0.599 178.124 177.584 -0.098 0.000 1.216 106 A CA -0.379 51.637 52.037 -0.035 0.000 0.956 106 A CB -0.166 18.704 19.000 -0.216 0.000 1.174 106 A HN 0.493 nan 8.150 nan 0.000 0.525 107 S N -0.838 114.820 115.700 -0.071 0.000 2.610 107 S HA 0.608 5.078 4.470 0.000 0.000 0.273 107 S C -0.340 174.273 174.600 0.022 0.000 1.274 107 S CA -0.323 57.788 58.200 -0.148 0.000 1.023 107 S CB 0.262 63.425 63.200 -0.061 0.000 0.962 107 S HN 0.182 nan 8.310 nan 0.000 0.523 108 F N 1.800 121.773 119.950 0.039 0.000 2.669 108 F HA 0.417 4.944 4.527 0.001 0.000 0.353 108 F C 1.180 176.998 175.800 0.031 0.000 1.192 108 F CA -0.709 57.312 58.000 0.036 0.000 1.317 108 F CB -1.081 37.937 39.000 0.031 0.000 1.652 108 F HN 0.416 nan 8.300 nan 0.000 0.608 109 R N -0.704 119.913 120.500 0.194 0.000 2.892 109 R HA 0.520 4.860 4.340 0.000 0.000 0.265 109 R C 0.184 176.541 176.300 0.095 0.000 1.025 109 R CA -1.056 55.114 56.100 0.117 0.000 0.982 109 R CB 1.622 31.969 30.300 0.078 0.000 1.185 109 R HN 0.074 nan 8.270 nan 0.000 0.484 110 S N 1.516 117.256 115.700 0.067 0.000 2.563 110 S HA 0.091 4.562 4.470 0.000 0.000 0.284 110 S C -0.080 174.547 174.600 0.045 0.000 1.331 110 S CA 0.171 58.402 58.200 0.052 0.000 1.047 110 S CB 0.187 63.411 63.200 0.041 0.000 0.859 110 S HN 0.572 nan 8.310 nan 0.000 0.514 111 R N 1.513 122.037 120.500 0.039 0.000 2.739 111 R HA 0.322 4.662 4.340 0.000 0.000 0.266 111 R C -2.980 173.336 176.300 0.027 0.000 1.044 111 R CA -1.393 54.721 56.100 0.023 0.000 0.885 111 R CB 0.140 30.462 30.300 0.036 0.000 1.260 111 R HN 0.330 nan 8.270 nan 0.000 0.477 112 P HA 0.047 nan 4.420 nan 0.000 0.224 112 P C -0.022 177.324 177.300 0.077 0.000 1.157 112 P CA 0.444 63.587 63.100 0.072 0.000 0.799 112 P CB 0.458 32.245 31.700 0.146 0.000 0.809 113 V N 2.676 122.615 119.914 0.042 0.000 2.638 113 V HA 0.171 4.292 4.120 0.000 0.000 0.306 113 V C 0.015 176.123 176.094 0.024 0.000 1.052 113 V CA -1.178 61.146 62.300 0.040 0.000 0.885 113 V CB 2.317 34.166 31.823 0.043 0.000 0.999 113 V HN 0.150 nan 8.190 nan 0.000 0.424 114 D N 3.989 124.404 120.400 0.024 0.000 2.357 114 D HA 0.174 4.814 4.640 0.000 0.000 0.242 114 D C 1.100 177.410 176.300 0.018 0.000 1.153 114 D CA -0.362 53.659 54.000 0.035 0.000 0.918 114 D CB 1.942 42.760 40.800 0.031 0.000 1.181 114 D HN 0.384 nan 8.370 nan 0.000 0.435 115 I N 0.443 121.054 120.570 0.068 0.000 2.286 115 I HA -0.257 3.913 4.170 0.000 0.000 0.248 115 I C 1.796 177.906 176.117 -0.012 0.000 1.115 115 I CA 1.046 62.392 61.300 0.076 0.000 1.392 115 I CB -0.219 37.930 38.000 0.250 0.000 1.065 115 I HN 0.359 nan 8.210 nan 0.000 0.418 116 D N 0.481 120.894 120.400 0.022 0.000 2.117 116 D HA -0.141 4.499 4.640 0.000 0.000 0.197 116 D C 2.378 178.655 176.300 -0.039 0.000 0.987 116 D CA 1.361 55.363 54.000 0.003 0.000 0.829 116 D CB -0.173 40.636 40.800 0.015 0.000 0.961 116 D HN 0.197 nan 8.370 nan 0.000 0.460 117 S N 0.399 116.073 115.700 -0.042 0.000 2.368 117 S HA -0.054 4.416 4.470 0.000 0.000 0.224 117 S C 2.230 176.773 174.600 -0.094 0.000 1.029 117 S CA 0.427 58.598 58.200 -0.048 0.000 0.988 117 S CB -0.162 63.023 63.200 -0.024 0.000 0.838 117 S HN 0.228 nan 8.310 nan 0.000 0.462 118 L N 0.705 121.823 121.223 -0.176 0.000 1.994 118 L HA -0.128 4.212 4.340 0.000 0.000 0.208 118 L C 2.430 179.107 176.870 -0.322 0.000 1.071 118 L CA 0.977 55.633 54.840 -0.306 0.000 0.745 118 L CB -0.569 41.139 42.059 -0.585 0.000 0.892 118 L HN 0.292 nan 8.230 nan 0.000 0.431 119 L N -0.514 120.511 121.223 -0.330 0.000 2.012 119 L HA -0.200 4.140 4.340 0.000 0.000 0.210 119 L C 2.459 179.293 176.870 -0.059 0.000 1.073 119 L CA 2.113 56.861 54.840 -0.155 0.000 0.748 119 L CB -0.800 41.243 42.059 -0.027 0.000 0.891 119 L HN 0.149 nan 8.230 nan 0.000 0.431 120 T N -0.619 113.902 114.554 -0.055 0.000 2.720 120 T HA -0.250 4.100 4.350 0.000 0.000 0.268 120 T C 2.008 176.689 174.700 -0.032 0.000 1.037 120 T CA 1.707 63.787 62.100 -0.034 0.000 1.144 120 T CB -0.300 68.549 68.868 -0.032 0.000 0.864 120 T HN 0.240 nan 8.240 nan 0.000 0.444 121 R N 1.150 121.630 120.500 -0.034 0.000 2.075 121 R HA 0.105 4.445 4.340 0.000 0.000 0.232 121 R C 2.194 178.548 176.300 0.091 0.000 1.126 121 R CA 1.258 57.362 56.100 0.007 0.000 0.963 121 R CB -0.930 29.384 30.300 0.023 0.000 0.858 121 R HN 0.459 nan 8.270 nan 0.000 0.435 122 I N 0.546 121.154 120.570 0.063 0.000 2.163 122 I HA -0.299 3.871 4.170 0.000 0.000 0.243 122 I C 2.107 178.290 176.117 0.110 0.000 1.085 122 I CA 1.280 62.648 61.300 0.114 0.000 1.347 122 I CB -0.313 37.735 38.000 0.080 0.000 1.044 122 I HN 0.115 nan 8.210 nan 0.000 0.408 123 R N 0.662 121.192 120.500 0.051 0.000 2.120 123 R HA -0.113 4.227 4.340 0.000 0.000 0.234 123 R C 2.241 178.542 176.300 0.003 0.000 1.123 123 R CA 1.083 57.201 56.100 0.031 0.000 0.975 123 R CB -1.113 29.194 30.300 0.010 0.000 0.866 123 R HN 0.406 nan 8.270 nan 0.000 0.446 124 L N 0.759 121.954 121.223 -0.047 0.000 2.191 124 L HA -0.133 4.207 4.340 0.000 0.000 0.212 124 L C 1.687 178.440 176.870 -0.194 0.000 1.103 124 L CA 1.606 56.359 54.840 -0.144 0.000 0.769 124 L CB -0.181 41.739 42.059 -0.232 0.000 0.908 124 L HN 0.203 nan 8.230 nan 0.000 0.438 125 H N -0.252 118.824 119.070 0.009 0.000 2.539 125 H HA 0.212 4.768 4.556 0.000 0.000 0.269 125 H C 1.479 176.818 175.328 0.019 0.000 0.980 125 H CA 0.627 56.684 56.048 0.014 0.000 1.152 125 H CB 0.184 29.957 29.762 0.017 0.000 1.407 125 H HN 0.516 nan 8.280 nan 0.000 0.564 126 G N 1.332 110.189 108.800 0.096 0.000 2.198 126 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 126 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 126 G C 0.123 175.073 174.900 0.085 0.000 1.025 126 G CA 0.301 45.443 45.100 0.070 0.000 0.769 126 G HN 0.273 nan 8.290 nan 0.000 0.507 127 L N -0.801 120.487 121.223 0.109 0.000 2.358 127 L HA 0.672 5.012 4.340 0.000 0.000 0.268 127 L C 1.173 178.112 176.870 0.115 0.000 1.032 127 L CA -1.315 53.590 54.840 0.108 0.000 0.805 127 L CB 1.174 43.300 42.059 0.110 0.000 1.253 127 L HN -0.001 nan 8.230 nan 0.000 0.452 128 L N 1.100 122.408 121.223 0.142 0.000 2.436 128 L HA 0.516 4.856 4.340 0.000 0.000 0.265 128 L C 0.365 177.371 176.870 0.227 0.000 1.168 128 L CA -0.044 54.904 54.840 0.180 0.000 0.815 128 L CB 1.053 43.287 42.059 0.292 0.000 1.109 128 L HN 0.744 nan 8.230 nan 0.000 0.462 132 D N 1.847 122.021 120.400 -0.377 0.000 2.352 132 D HA 0.458 5.099 4.640 0.000 0.000 0.245 132 D C -0.129 176.072 176.300 -0.166 0.000 1.224 132 D CA 0.473 54.358 54.000 -0.192 0.000 0.879 132 D CB 0.772 41.486 40.800 -0.143 0.000 1.057 132 D HN 0.532 nan 8.370 nan 0.000 0.491 133 C N 0.941 120.172 119.300 -0.116 0.000 2.562 133 C HA 0.471 4.931 4.460 0.000 0.000 0.332 133 C C 1.649 176.593 174.990 -0.077 0.000 1.201 133 C CA -0.560 58.383 59.018 -0.125 0.000 1.803 133 C CB 1.665 29.327 27.740 -0.131 0.000 2.328 133 C HN 0.692 nan 8.230 nan 0.000 0.500 134 S N -0.422 115.216 115.700 -0.103 0.000 2.524 134 S HA 0.167 4.638 4.470 0.000 0.000 0.222 134 S C 0.388 174.945 174.600 -0.071 0.000 1.040 134 S CA 0.371 58.535 58.200 -0.061 0.000 0.915 134 S CB -0.100 63.071 63.200 -0.049 0.000 0.831 134 S HN 0.968 nan 8.310 nan 0.000 0.492 135 T N -1.727 112.764 114.554 -0.105 0.000 2.901 135 T HA 0.627 4.977 4.350 0.000 0.000 0.293 135 T C 0.979 175.638 174.700 -0.067 0.000 1.084 135 T CA -0.367 61.688 62.100 -0.075 0.000 1.008 135 T CB 1.392 70.221 68.868 -0.065 0.000 1.170 135 T HN -0.136 nan 8.240 nan 0.000 0.509 136 V N 1.688 121.583 119.914 -0.032 0.000 2.282 136 V HA -0.213 3.907 4.120 0.000 0.000 0.249 136 V C 2.659 178.753 176.094 -0.000 0.000 1.057 136 V CA 2.185 64.476 62.300 -0.015 0.000 1.032 136 V CB -1.053 30.771 31.823 0.002 0.000 0.645 136 V HN 0.834 nan 8.190 nan 0.000 0.447 137 N N 0.048 118.760 118.700 0.021 0.000 2.149 137 N HA -0.179 4.561 4.740 0.000 0.000 0.188 137 N C 1.860 177.410 175.510 0.067 0.000 1.019 137 N CA 1.544 54.648 53.050 0.090 0.000 0.857 137 N CB -0.279 38.309 38.487 0.169 0.000 0.997 137 N HN 0.623 nan 8.380 nan 0.000 0.426 138 E N -0.307 119.794 120.200 -0.166 0.000 2.072 138 E HA -0.062 4.288 4.350 0.000 0.000 0.191 138 E C 2.035 178.556 176.600 -0.132 0.000 0.985 138 E CA 1.061 57.215 56.400 -0.409 0.000 0.801 138 E CB -0.280 29.039 29.700 -0.635 0.000 0.750 138 E HN 0.403 nan 8.360 nan 0.000 0.452 139 G N 1.466 110.218 108.800 -0.080 0.000 2.418 139 G HA2 -0.219 3.742 3.960 0.000 0.000 0.217 139 G HA3 -0.219 3.742 3.960 0.000 0.000 0.217 139 G C 1.523 176.449 174.900 0.043 0.000 1.158 139 G CA 0.497 45.581 45.100 -0.027 0.000 0.771 139 G HN 0.076 nan 8.290 nan 0.000 0.545 140 I N 1.230 121.839 120.570 0.065 0.000 2.179 140 I HA -0.132 4.038 4.170 0.000 0.000 0.242 140 I C 2.912 179.123 176.117 0.157 0.000 1.088 140 I CA 1.483 62.857 61.300 0.124 0.000 1.357 140 I CB -1.228 36.837 38.000 0.109 0.000 1.051 140 I HN 0.245 nan 8.210 nan 0.000 0.409 141 S N 0.212 116.011 115.700 0.164 0.000 2.359 141 S HA -0.220 4.250 4.470 0.000 0.000 0.224 141 S C 2.338 177.033 174.600 0.158 0.000 1.035 141 S CA 1.957 60.273 58.200 0.194 0.000 1.018 141 S CB -0.293 63.120 63.200 0.355 0.000 0.876 141 S HN 0.513 nan 8.310 nan 0.000 0.448 142 C N 0.554 119.939 119.300 0.142 0.000 2.435 142 C HA 0.034 4.494 4.460 0.000 0.000 0.279 142 C C 2.502 177.568 174.990 0.127 0.000 1.321 142 C CA 0.973 60.066 59.018 0.126 0.000 1.752 142 C CB -1.755 26.033 27.740 0.079 0.000 1.959 142 C HN 0.787 nan 8.230 nan 0.000 0.500 143 H N 1.167 120.249 119.070 0.020 0.000 2.387 143 H HA -0.131 4.425 4.556 0.000 0.000 0.299 143 H C 2.147 177.479 175.328 0.006 0.000 1.099 143 H CA 1.763 57.810 56.048 -0.001 0.000 1.315 143 H CB -0.270 29.491 29.762 -0.002 0.000 1.380 143 H HN 0.535 nan 8.280 nan 0.000 0.513 144 Q N -0.226 119.569 119.800 -0.009 0.000 2.369 144 Q HA -0.057 4.284 4.340 0.000 0.000 0.206 144 Q C 1.612 177.580 176.000 -0.053 0.000 0.963 144 Q CA 0.875 56.634 55.803 -0.074 0.000 0.894 144 Q CB 0.225 28.964 28.738 0.002 0.000 0.965 144 Q HN 0.476 nan 8.270 nan 0.000 0.475 145 K N -0.783 119.614 120.400 -0.006 0.000 2.400 145 K HA 0.072 4.392 4.320 0.000 0.000 0.194 145 K C 0.889 177.478 176.600 -0.019 0.000 1.033 145 K CA 0.561 56.853 56.287 0.009 0.000 1.021 145 K CB 0.562 33.100 32.500 0.064 0.000 0.808 145 K HN 0.286 nan 8.250 nan 0.000 0.505 146 G N 1.894 110.656 108.800 -0.063 0.000 2.132 146 G HA2 -0.245 3.716 3.960 0.000 0.000 0.234 146 G HA3 -0.245 3.716 3.960 0.000 0.000 0.234 146 G C 0.105 174.974 174.900 -0.051 0.000 0.989 146 G CA -0.415 44.634 45.100 -0.086 0.000 0.676 146 G HN 0.208 nan 8.290 nan 0.000 0.522 147 I N 0.759 121.329 120.570 0.000 0.000 2.668 147 I HA 0.126 4.297 4.170 0.000 0.000 0.285 147 I C 1.649 177.719 176.117 -0.077 0.000 1.168 147 I CA -0.050 61.258 61.300 0.013 0.000 1.424 147 I CB 0.832 38.885 38.000 0.088 0.000 1.377 147 I HN 0.146 nan 8.210 nan 0.000 0.560 148 E N 4.706 124.772 120.200 -0.222 0.000 2.107 148 E HA -0.024 4.327 4.350 0.000 0.000 0.191 148 E C -0.678 175.465 176.600 -0.762 0.000 0.982 148 E CA 1.304 57.353 56.400 -0.585 0.000 0.809 148 E CB 0.062 29.215 29.700 -0.912 0.000 0.756 148 E HN 0.391 nan 8.360 nan 0.000 0.459 149 F N 0.247 120.154 119.950 -0.071 0.000 2.493 149 F HA 0.375 4.903 4.527 0.000 0.000 0.329 149 F C -0.342 175.423 175.800 -0.057 0.000 1.126 149 F CA -1.103 56.848 58.000 -0.082 0.000 0.937 149 F CB 1.268 40.243 39.000 -0.041 0.000 1.146 149 F HN -0.230 nan 8.300 nan 0.000 0.442 150 I N 3.023 123.653 120.570 0.100 0.000 2.354 150 I HA 0.405 4.575 4.170 0.000 0.000 0.286 150 I C 0.478 176.618 176.117 0.039 0.000 1.007 150 I CA -0.536 60.782 61.300 0.030 0.000 1.167 150 I CB 0.867 38.858 38.000 -0.016 0.000 1.320 150 I HN 0.670 nan 8.210 nan 0.000 0.458 151 G N 3.326 112.133 108.800 0.011 0.000 2.389 151 G HA2 0.444 4.404 3.960 0.000 0.000 0.317 151 G HA3 0.444 4.404 3.960 0.000 0.000 0.317 151 G C 0.611 175.516 174.900 0.008 0.000 1.137 151 G CA -0.299 44.812 45.100 0.018 0.000 0.870 151 G HN 0.639 nan 8.290 nan 0.000 0.496 152 T N -1.541 113.039 114.554 0.043 0.000 3.235 152 T HA 0.067 4.417 4.350 0.000 0.000 0.251 152 T C 1.884 176.635 174.700 0.085 0.000 1.060 152 T CA 0.506 62.640 62.100 0.056 0.000 0.949 152 T CB -0.096 68.826 68.868 0.089 0.000 1.020 152 T HN 0.312 nan 8.240 nan 0.000 0.564 153 T N 2.704 117.296 114.554 0.062 0.000 2.680 153 T HA -0.082 4.268 4.350 0.000 0.000 0.268 153 T C 1.450 176.228 174.700 0.129 0.000 1.033 153 T CA 1.370 63.511 62.100 0.067 0.000 1.152 153 T CB -0.337 68.530 68.868 -0.001 0.000 0.859 153 T HN 0.431 nan 8.240 nan 0.000 0.452 154 L N 0.617 121.909 121.223 0.114 0.000 2.607 154 L HA 0.234 4.574 4.340 0.000 0.000 0.228 154 L C 1.213 178.209 176.870 0.211 0.000 1.123 154 L CA -0.260 54.692 54.840 0.187 0.000 0.890 154 L CB 0.053 42.149 42.059 0.062 0.000 1.103 154 L HN 0.097 nan 8.230 nan 0.000 0.468 155 S N 0.461 116.235 115.700 0.123 0.000 2.498 155 S HA 0.308 4.778 4.470 0.000 0.000 0.281 155 S C 1.210 175.703 174.600 -0.177 0.000 1.265 155 S CA 0.733 58.928 58.200 -0.007 0.000 1.071 155 S CB 0.245 63.435 63.200 -0.016 0.000 0.894 155 S HN 0.627 nan 8.310 nan 0.000 0.491 156 G N 4.298 112.933 108.800 -0.276 0.000 2.175 156 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 156 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 156 G C 0.082 174.546 174.900 -0.726 0.000 0.982 156 G CA 0.394 45.179 45.100 -0.525 0.000 0.641 156 G HN 0.761 nan 8.290 nan 0.000 0.527 157 Y N 0.562 120.850 120.300 -0.020 0.000 2.682 157 Y HA 0.360 4.910 4.550 0.000 0.000 0.251 157 Y C 2.119 178.013 175.900 -0.010 0.000 1.172 157 Y CA 0.583 58.676 58.100 -0.011 0.000 1.186 157 Y CB 0.508 38.964 38.460 -0.007 0.000 1.216 157 Y HN 0.386 nan 8.280 nan 0.000 0.540 158 T N -3.798 110.788 114.554 0.053 0.000 3.010 158 T HA 0.490 4.840 4.350 0.000 0.000 0.257 158 T C 0.918 175.630 174.700 0.019 0.000 1.020 158 T CA 0.317 62.441 62.100 0.041 0.000 0.938 158 T CB 0.400 69.281 68.868 0.022 0.000 1.049 158 T HN 0.176 nan 8.240 nan 0.000 0.522 159 G N 1.632 110.429 108.800 -0.004 0.000 3.042 159 G HA2 0.600 4.560 3.960 0.000 0.000 0.278 159 G HA3 0.600 4.560 3.960 0.000 0.000 0.278 159 G C -1.807 173.087 174.900 -0.011 0.000 1.371 159 G CA -1.371 43.723 45.100 -0.010 0.000 1.009 159 G HN -0.020 nan 8.290 nan 0.000 0.523 160 P HA 0.139 nan 4.420 nan 0.000 0.225 160 P C 0.225 177.512 177.300 -0.022 0.000 1.156 160 P CA 0.597 63.692 63.100 -0.007 0.000 0.787 160 P CB 0.477 32.173 31.700 -0.006 0.000 0.802 161 I N 0.698 121.241 120.570 -0.045 0.000 2.339 161 I HA 0.194 4.364 4.170 0.000 0.000 0.290 161 I C -0.021 176.028 176.117 -0.114 0.000 0.994 161 I CA -0.310 60.951 61.300 -0.065 0.000 1.191 161 I CB 1.164 39.127 38.000 -0.061 0.000 1.343 161 I HN -0.249 nan 8.210 nan 0.000 0.458 162 T N 7.757 122.235 114.554 -0.126 0.000 2.749 162 T HA 0.430 4.780 4.350 0.000 0.000 0.287 162 T C -2.113 172.480 174.700 -0.177 0.000 0.970 162 T CA -1.085 60.883 62.100 -0.220 0.000 0.980 162 T CB 1.118 69.865 68.868 -0.201 0.000 0.924 162 T HN 0.329 nan 8.240 nan 0.000 0.456 163 P HA 0.172 nan 4.420 nan 0.000 0.269 163 P C 0.903 178.110 177.300 -0.155 0.000 1.215 163 P CA -0.452 62.552 63.100 -0.160 0.000 0.780 163 P CB 0.605 32.206 31.700 -0.166 0.000 0.898 164 V N 0.027 119.859 119.914 -0.137 0.000 2.323 164 V HA -0.094 4.026 4.120 0.000 0.000 0.244 164 V C 1.078 177.068 176.094 -0.172 0.000 1.041 164 V CA 1.635 63.849 62.300 -0.144 0.000 1.025 164 V CB -0.603 31.139 31.823 -0.136 0.000 0.656 164 V HN 0.555 nan 8.190 nan 0.000 0.451 165 E N 1.197 121.294 120.200 -0.171 0.000 2.366 165 E HA 0.242 4.593 4.350 0.000 0.000 0.266 165 E C -2.272 174.182 176.600 -0.244 0.000 1.051 165 E CA -2.151 54.130 56.400 -0.199 0.000 0.884 165 E CB 0.292 29.895 29.700 -0.161 0.000 1.006 165 E HN 0.272 nan 8.360 nan 0.000 0.417 166 P HA -0.016 nan 4.420 nan 0.000 0.272 166 P C -0.118 177.027 177.300 -0.259 0.000 1.230 166 P CA -0.201 62.628 63.100 -0.452 0.000 0.788 166 P CB 0.557 31.615 31.700 -1.071 0.000 0.949 167 D N 1.571 121.873 120.400 -0.164 0.000 2.508 167 D HA 0.079 4.719 4.640 0.000 0.000 0.224 167 D C 1.099 177.375 176.300 -0.040 0.000 1.171 167 D CA 0.058 54.007 54.000 -0.085 0.000 1.006 167 D CB -0.649 40.120 40.800 -0.053 0.000 1.073 167 D HN 0.211 nan 8.370 nan 0.000 0.513 168 L N 1.465 122.624 121.223 -0.106 0.000 2.179 168 L HA 0.095 4.435 4.340 0.000 0.000 0.208 168 L C 1.647 178.460 176.870 -0.095 0.000 1.096 168 L CA 0.171 54.900 54.840 -0.185 0.000 0.779 168 L CB -0.354 41.378 42.059 -0.546 0.000 0.922 168 L HN 0.267 nan 8.230 nan 0.000 0.443 172 T N 0.526 115.066 114.554 -0.023 0.000 2.652 172 T HA -0.274 4.076 4.350 0.000 0.000 0.267 172 T C 1.714 176.199 174.700 -0.358 0.000 1.039 172 T CA 2.578 64.553 62.100 -0.208 0.000 1.153 172 T CB -0.220 68.550 68.868 -0.163 0.000 0.863 172 T HN 0.538 nan 8.240 nan 0.000 0.428 173 Q N 0.295 119.988 119.800 -0.179 0.000 2.096 173 Q HA -0.016 4.324 4.340 0.000 0.000 0.204 173 Q C 2.442 178.412 176.000 -0.050 0.000 0.982 173 Q CA 1.206 56.949 55.803 -0.099 0.000 0.850 173 Q CB -0.379 28.340 28.738 -0.032 0.000 0.901 173 Q HN 0.469 nan 8.270 nan 0.000 0.422 174 L N -0.200 120.991 121.223 -0.054 0.000 2.093 174 L HA -0.150 4.190 4.340 0.000 0.000 0.208 174 L C 2.609 179.440 176.870 -0.066 0.000 1.085 174 L CA 0.817 55.622 54.840 -0.058 0.000 0.755 174 L CB -0.422 41.602 42.059 -0.058 0.000 0.904 174 L HN 0.195 nan 8.230 nan 0.000 0.435 175 S N -0.845 114.829 115.700 -0.044 0.000 2.368 175 S HA -0.221 4.249 4.470 0.000 0.000 0.225 175 S C 1.884 176.546 174.600 0.104 0.000 1.030 175 S CA 1.216 59.421 58.200 0.009 0.000 0.999 175 S CB -0.347 62.870 63.200 0.029 0.000 0.844 175 S HN 0.518 nan 8.310 nan 0.000 0.459 176 H N -0.164 118.900 119.070 -0.011 0.000 2.491 176 H HA 0.107 4.663 4.556 0.000 0.000 0.290 176 H C 1.988 177.310 175.328 -0.011 0.000 1.050 176 H CA 0.633 56.678 56.048 -0.005 0.000 1.309 176 H CB -0.018 29.747 29.762 0.004 0.000 1.392 176 H HN 0.511 nan 8.280 nan 0.000 0.554 177 A N 0.230 123.103 122.820 0.088 0.000 2.251 177 A HA 0.270 4.590 4.320 0.000 0.000 0.209 177 A C 1.871 179.443 177.584 -0.020 0.000 1.187 177 A CA 0.785 52.844 52.037 0.037 0.000 0.823 177 A CB -0.221 18.790 19.000 0.018 0.000 0.846 177 A HN 0.525 nan 8.150 nan 0.000 0.486 178 G N -1.875 106.896 108.800 -0.048 0.000 2.157 178 G HA2 -0.254 3.706 3.960 0.000 0.000 0.239 178 G HA3 -0.254 3.706 3.960 0.000 0.000 0.239 178 G C 0.240 174.961 174.900 -0.297 0.000 0.982 178 G CA -0.030 45.038 45.100 -0.053 0.000 0.650 178 G HN 0.593 nan 8.290 nan 0.000 0.527 179 C N 0.554 119.560 119.300 -0.490 0.000 2.652 179 C HA 0.526 4.986 4.460 0.000 0.000 0.412 179 C C 1.393 176.257 174.990 -0.210 0.000 1.294 179 C CA -0.466 58.239 59.018 -0.521 0.000 2.127 179 C CB 0.683 28.185 27.740 -0.397 0.000 2.691 179 C HN 0.557 nan 8.230 nan 0.000 0.615 180 R N 2.145 122.528 120.500 -0.195 0.000 2.325 180 R HA 0.370 4.710 4.340 0.000 0.000 0.323 180 R C -1.020 175.263 176.300 -0.029 0.000 1.177 180 R CA -0.111 55.871 56.100 -0.197 0.000 1.018 180 R CB 0.018 30.034 30.300 -0.473 0.000 1.070 180 R HN 0.675 nan 8.270 nan 0.000 0.495 181 V N 7.015 126.978 119.914 0.081 0.000 2.432 181 V HA 0.241 4.361 4.120 0.000 0.000 0.275 181 V C 0.559 176.774 176.094 0.202 0.000 1.043 181 V CA -0.428 61.935 62.300 0.104 0.000 0.925 181 V CB 1.454 33.312 31.823 0.058 0.000 0.985 181 V HN 0.663 nan 8.190 nan 0.000 0.466 182 I N 4.689 125.361 120.570 0.170 0.000 2.306 182 I HA 0.445 4.615 4.170 0.000 0.000 0.288 182 I C 0.726 176.870 176.117 0.046 0.000 1.036 182 I CA -0.341 61.045 61.300 0.143 0.000 1.221 182 I CB 1.303 39.395 38.000 0.153 0.000 1.385 182 I HN 0.685 nan 8.210 nan 0.000 0.472 183 A N 6.321 129.114 122.820 -0.044 0.000 2.451 183 A HA 0.366 4.686 4.320 0.000 0.000 0.266 183 A C -0.023 177.531 177.584 -0.051 0.000 1.119 183 A CA 0.106 52.075 52.037 -0.114 0.000 0.786 183 A CB 0.243 18.950 19.000 -0.489 0.000 1.061 183 A HN 0.797 nan 8.150 nan 0.000 0.503 184 E N 1.781 122.104 120.200 0.206 0.000 2.304 184 E HA 0.527 4.877 4.350 0.000 0.000 0.277 184 E C -0.513 176.265 176.600 0.296 0.000 0.898 184 E CA -0.045 56.493 56.400 0.230 0.000 0.764 184 E CB 1.621 31.379 29.700 0.096 0.000 1.216 184 E HN 1.771 nan 8.360 nan 0.000 0.419 185 G N 4.013 112.984 108.800 0.285 0.000 3.152 185 G HA2 -0.051 3.909 3.960 0.000 0.000 0.666 185 G HA3 -0.051 3.909 3.960 0.000 0.000 0.666 185 G C -0.044 174.851 174.900 -0.008 0.000 1.205 185 G CA -0.216 45.005 45.100 0.202 0.000 1.178 185 G HN 0.748 nan 8.290 nan 0.000 0.510 186 R N -0.780 119.726 120.500 0.011 0.000 3.872 186 R HA -0.216 4.124 4.340 0.000 0.000 0.341 186 R C -0.218 175.903 176.300 -0.299 0.000 1.172 186 R CA 1.400 57.422 56.100 -0.131 0.000 0.901 186 R CB -2.005 28.187 30.300 -0.180 0.000 1.422 186 R HN 0.670 nan 8.270 nan 0.000 0.523 187 Y N 0.987 121.293 120.300 0.010 0.000 2.667 187 Y HA 0.197 4.747 4.550 0.000 0.000 0.340 187 Y C 1.147 177.046 175.900 -0.002 0.000 1.303 187 Y CA -0.463 57.630 58.100 -0.013 0.000 1.769 187 Y CB 0.059 38.515 38.460 -0.007 0.000 1.804 187 Y HN 0.078 nan 8.280 nan 0.000 0.451 188 N N 0.599 119.310 118.700 0.019 0.000 2.214 188 N HA 0.026 4.766 4.740 0.000 0.000 0.214 188 N C 0.103 175.595 175.510 -0.031 0.000 1.132 188 N CA 0.186 53.244 53.050 0.012 0.000 0.856 188 N CB 0.703 39.116 38.487 -0.124 0.000 1.020 188 N HN 0.442 nan 8.380 nan 0.000 0.509 189 T N -3.381 111.162 114.554 -0.018 0.000 2.907 189 T HA 0.442 4.792 4.350 0.000 0.000 0.292 189 T C -2.262 172.461 174.700 0.037 0.000 1.043 189 T CA -1.791 60.307 62.100 -0.003 0.000 1.003 189 T CB 2.863 71.700 68.868 -0.052 0.000 1.084 189 T HN -0.334 nan 8.240 nan 0.000 0.483 190 P HA -0.016 nan 4.420 nan 0.000 0.216 190 P C 1.671 178.988 177.300 0.029 0.000 1.150 190 P CA 1.430 64.549 63.100 0.033 0.000 0.837 190 P CB -0.203 31.513 31.700 0.027 0.000 0.786 191 A N -0.653 122.180 122.820 0.020 0.000 1.902 191 A HA -0.165 4.155 4.320 0.000 0.000 0.217 191 A C 2.202 179.809 177.584 0.040 0.000 1.181 191 A CA 1.401 53.450 52.037 0.019 0.000 0.623 191 A CB -1.580 17.421 19.000 0.002 0.000 0.818 191 A HN 0.125 nan 8.150 nan 0.000 0.443 192 L N -0.920 120.334 121.223 0.053 0.000 2.093 192 L HA -0.168 4.172 4.340 0.000 0.000 0.208 192 L C 3.095 180.103 176.870 0.230 0.000 1.085 192 L CA 0.948 55.861 54.840 0.121 0.000 0.755 192 L CB -0.530 41.575 42.059 0.078 0.000 0.904 192 L HN 0.443 nan 8.230 nan 0.000 0.435 193 A N 0.118 123.030 122.820 0.153 0.000 1.902 193 A HA -0.181 4.139 4.320 0.000 0.000 0.217 193 A C 2.542 180.112 177.584 -0.024 0.000 1.181 193 A CA 1.715 53.766 52.037 0.023 0.000 0.623 193 A CB -0.677 18.323 19.000 -0.000 0.000 0.818 193 A HN 0.399 nan 8.150 nan 0.000 0.443 194 A N 0.363 123.190 122.820 0.012 0.000 1.908 194 A HA -0.217 4.103 4.320 0.000 0.000 0.218 194 A C 1.919 179.526 177.584 0.039 0.000 1.181 194 A CA 1.831 53.873 52.037 0.010 0.000 0.627 194 A CB -0.653 18.357 19.000 0.016 0.000 0.818 194 A HN 0.551 nan 8.150 nan 0.000 0.445 195 N N 0.483 119.226 118.700 0.073 0.000 2.166 195 N HA -0.114 4.626 4.740 0.000 0.000 0.186 195 N C 1.871 177.474 175.510 0.156 0.000 1.019 195 N CA 1.528 54.657 53.050 0.132 0.000 0.856 195 N CB -0.589 37.961 38.487 0.104 0.000 0.993 195 N HN 0.486 nan 8.380 nan 0.000 0.426 196 A N 1.566 124.417 122.820 0.053 0.000 1.902 196 A HA -0.093 4.228 4.320 0.000 0.000 0.217 196 A C 2.137 179.724 177.584 0.005 0.000 1.181 196 A CA 0.899 52.913 52.037 -0.039 0.000 0.623 196 A CB -0.419 18.330 19.000 -0.420 0.000 0.818 196 A HN 0.109 nan 8.150 nan 0.000 0.443 197 I N 0.232 120.790 120.570 -0.019 0.000 2.226 197 I HA -0.229 3.941 4.170 0.000 0.000 0.245 197 I C 2.240 178.384 176.117 0.045 0.000 1.100 197 I CA 1.711 63.009 61.300 -0.004 0.000 1.374 197 I CB -1.705 36.276 38.000 -0.032 0.000 1.057 197 I HN 0.472 nan 8.210 nan 0.000 0.413 198 E N -0.301 119.941 120.200 0.071 0.000 2.204 198 E HA -0.227 4.124 4.350 0.000 0.000 0.195 198 E C 1.633 178.254 176.600 0.035 0.000 0.990 198 E CA 0.943 57.378 56.400 0.058 0.000 0.821 198 E CB -0.214 29.525 29.700 0.065 0.000 0.750 198 E HN 0.577 nan 8.360 nan 0.000 0.477 199 H N -1.331 117.742 119.070 0.005 0.000 2.539 199 H HA 0.167 4.723 4.556 0.000 0.000 0.267 199 H C 1.059 176.377 175.328 -0.016 0.000 0.982 199 H CA 0.766 56.810 56.048 -0.006 0.000 1.146 199 H CB 0.811 30.570 29.762 -0.005 0.000 1.382 199 H HN 0.289 nan 8.280 nan 0.000 0.577 200 G N -0.748 108.107 108.800 0.092 0.000 2.184 200 G HA2 -0.191 3.769 3.960 0.000 0.000 0.206 200 G HA3 -0.191 3.769 3.960 0.000 0.000 0.206 200 G C 0.452 175.405 174.900 0.090 0.000 0.995 200 G CA -0.131 45.018 45.100 0.081 0.000 0.651 200 G HN 0.617 nan 8.290 nan 0.000 0.511 201 A N -0.512 122.351 122.820 0.072 0.000 2.511 201 A HA 0.445 4.765 4.320 0.000 0.000 0.242 201 A C 0.864 178.527 177.584 0.131 0.000 1.069 201 A CA 1.163 53.242 52.037 0.070 0.000 0.763 201 A CB 0.194 19.174 19.000 -0.033 0.000 1.001 201 A HN 1.201 nan 8.150 nan 0.000 0.498 202 W N 2.830 124.129 121.300 -0.002 0.000 2.443 202 W HA 0.350 5.011 4.660 0.001 0.000 0.296 202 W C 0.638 177.160 176.519 0.005 0.000 1.202 202 W CA 1.608 58.965 57.345 0.021 0.000 1.312 202 W CB 0.073 29.566 29.460 0.056 0.000 1.120 202 W HN 0.914 nan 8.180 nan 0.000 0.536 203 A N -0.381 122.460 122.820 0.035 0.000 2.594 203 A HA 0.623 4.943 4.320 0.000 0.000 0.291 203 A C -1.883 175.630 177.584 -0.119 0.000 1.105 203 A CA -0.657 51.266 52.037 -0.190 0.000 0.694 203 A CB 1.336 20.143 19.000 -0.321 0.000 1.291 203 A HN -0.051 nan 8.150 nan 0.000 0.410 204 V N 0.969 120.775 119.914 -0.179 0.000 2.487 204 V HA 0.549 4.670 4.120 0.000 0.000 0.298 204 V C -0.098 175.919 176.094 -0.128 0.000 1.028 204 V CA -0.416 61.751 62.300 -0.222 0.000 0.860 204 V CB 1.767 33.410 31.823 -0.301 0.000 0.991 204 V HN 0.890 nan 8.190 nan 0.000 0.427 205 T N 4.620 119.128 114.554 -0.077 0.000 2.744 205 T HA 0.513 4.863 4.350 0.000 0.000 0.291 205 T C -0.195 174.526 174.700 0.035 0.000 0.957 205 T CA -0.208 61.880 62.100 -0.021 0.000 1.002 205 T CB 1.131 69.995 68.868 -0.006 0.000 0.919 205 T HN 0.380 nan 8.240 nan 0.000 0.468 206 V N 3.233 123.167 119.914 0.033 0.000 2.459 206 V HA 0.700 4.820 4.120 0.000 0.000 0.295 206 V C 0.895 177.023 176.094 0.058 0.000 1.029 206 V CA -0.323 62.023 62.300 0.076 0.000 0.874 206 V CB 1.575 33.442 31.823 0.074 0.000 0.985 206 V HN 1.031 nan 8.190 nan 0.000 0.438 207 G N 1.979 110.824 108.800 0.075 0.000 2.478 207 G HA2 0.044 4.005 3.960 0.000 0.000 0.211 207 G HA3 0.044 4.005 3.960 0.000 0.000 0.211 207 G C 1.390 176.318 174.900 0.047 0.000 1.726 207 G CA 0.875 45.998 45.100 0.038 0.000 0.725 207 G HN 0.561 nan 8.290 nan 0.000 0.654 208 S N 1.604 117.352 115.700 0.080 0.000 2.374 208 S HA -0.148 4.322 4.470 0.000 0.000 0.227 208 S C 2.582 177.252 174.600 0.116 0.000 1.037 208 S CA 1.653 59.888 58.200 0.058 0.000 1.024 208 S CB -0.473 62.863 63.200 0.226 0.000 0.861 208 S HN 0.653 nan 8.310 nan 0.000 0.456 209 A N 0.173 123.186 122.820 0.322 0.000 2.172 209 A HA 0.103 4.423 4.320 0.000 0.000 0.216 209 A C 1.852 179.543 177.584 0.179 0.000 1.154 209 A CA 0.887 53.155 52.037 0.385 0.000 0.701 209 A CB -0.464 18.794 19.000 0.431 0.000 0.789 209 A HN 0.555 nan 8.150 nan 0.000 0.465 210 I N -1.976 118.651 120.570 0.095 0.000 3.565 210 I HA -0.011 4.159 4.170 0.000 0.000 0.287 210 I C 1.865 177.983 176.117 0.000 0.000 1.193 210 I CA 1.355 62.684 61.300 0.048 0.000 1.402 210 I CB 0.417 38.441 38.000 0.040 0.000 1.284 210 I HN 0.357 nan 8.210 nan 0.000 0.454 211 T N -2.280 112.259 114.554 -0.025 0.000 3.091 211 T HA 0.324 4.674 4.350 0.000 0.000 0.277 211 T C 0.685 175.323 174.700 -0.103 0.000 0.996 211 T CA -0.350 61.717 62.100 -0.055 0.000 0.897 211 T CB 0.083 68.923 68.868 -0.047 0.000 1.109 211 T HN 0.015 nan 8.240 nan 0.000 0.534 212 R N 1.029 121.441 120.500 -0.148 0.000 2.396 212 R HA 0.505 4.845 4.340 0.000 0.000 0.292 212 R C 0.694 176.873 176.300 -0.201 0.000 1.240 212 R CA -0.352 55.607 56.100 -0.234 0.000 1.270 212 R CB 0.445 30.459 30.300 -0.478 0.000 1.108 212 R HN 0.273 nan 8.270 nan 0.000 0.573 213 I N 1.160 121.649 120.570 -0.136 0.000 2.194 213 I HA -0.336 3.834 4.170 0.000 0.000 0.246 213 I C 1.412 177.456 176.117 -0.121 0.000 1.093 213 I CA 1.606 62.835 61.300 -0.118 0.000 1.355 213 I CB 0.148 38.097 38.000 -0.085 0.000 1.046 213 I HN 0.490 nan 8.210 nan 0.000 0.413 214 E N -0.115 120.037 120.200 -0.081 0.000 2.110 214 E HA -0.212 4.139 4.350 0.000 0.000 0.193 214 E C 2.071 178.638 176.600 -0.055 0.000 0.988 214 E CA 1.177 57.556 56.400 -0.035 0.000 0.804 214 E CB -0.279 29.439 29.700 0.031 0.000 0.745 214 E HN 0.590 nan 8.360 nan 0.000 0.458 215 H N -0.277 118.596 119.070 -0.327 0.000 2.326 215 H HA -0.037 4.519 4.556 0.000 0.000 0.301 215 H C 2.164 176.811 175.328 -1.135 0.000 1.081 215 H CA 1.126 56.825 56.048 -0.581 0.000 1.334 215 H CB -0.011 29.450 29.762 -0.501 0.000 1.385 215 H HN 0.139 nan 8.280 nan 0.000 0.504 216 I N 0.307 120.395 120.570 -0.803 0.000 2.226 216 I HA -0.295 3.875 4.170 0.000 0.000 0.245 216 I C 2.620 178.668 176.117 -0.114 0.000 1.100 216 I CA 0.732 61.638 61.300 -0.655 0.000 1.374 216 I CB -0.367 37.507 38.000 -0.209 0.000 1.057 216 I HN 0.320 nan 8.210 nan 0.000 0.413 217 C N 0.528 119.765 119.300 -0.106 0.000 2.413 217 C HA -0.186 4.274 4.460 0.000 0.000 0.276 217 C C 2.897 177.910 174.990 0.039 0.000 1.248 217 C CA 0.949 59.967 59.018 0.001 0.000 1.742 217 C CB -1.154 26.554 27.740 -0.054 0.000 2.017 217 C HN 0.531 nan 8.230 nan 0.000 0.481 218 Q N -0.735 119.026 119.800 -0.065 0.000 2.061 218 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 218 Q C 2.216 178.371 176.000 0.259 0.000 0.984 218 Q CA 1.729 57.538 55.803 0.010 0.000 0.846 218 Q CB -0.233 28.508 28.738 0.005 0.000 0.902 218 Q HN 0.751 nan 8.270 nan 0.000 0.421 219 W N -0.185 121.221 121.300 0.176 0.000 2.358 219 W HA -0.122 4.538 4.660 -0.000 0.000 0.303 219 W C 1.901 178.437 176.519 0.029 0.000 1.208 219 W CA 0.580 57.982 57.345 0.094 0.000 1.274 219 W CB -1.146 28.308 29.460 -0.010 0.000 1.138 219 W HN 0.133 nan 8.180 nan 0.000 0.515 220 F N 0.500 120.603 119.950 0.256 0.000 2.206 220 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 220 F C 2.821 178.673 175.800 0.087 0.000 1.090 220 F CA 1.899 59.987 58.000 0.146 0.000 1.323 220 F CB -1.067 37.987 39.000 0.090 0.000 1.028 220 F HN -0.229 nan 8.300 nan 0.000 0.492 221 S N -0.750 115.078 115.700 0.214 0.000 2.368 221 S HA -0.253 4.217 4.470 0.000 0.000 0.225 221 S C 1.870 176.482 174.600 0.020 0.000 1.030 221 S CA 1.693 59.925 58.200 0.054 0.000 0.999 221 S CB -0.532 62.627 63.200 -0.067 0.000 0.844 221 S HN 0.491 nan 8.310 nan 0.000 0.459 222 H N 0.511 119.640 119.070 0.099 0.000 2.387 222 H HA 0.072 4.628 4.556 0.000 0.000 0.299 222 H C 2.385 177.741 175.328 0.046 0.000 1.099 222 H CA 1.419 57.507 56.048 0.066 0.000 1.315 222 H CB -0.231 29.573 29.762 0.070 0.000 1.380 222 H HN 0.524 nan 8.280 nan 0.000 0.513 223 A N 0.438 123.355 122.820 0.162 0.000 1.898 223 A HA -0.129 4.191 4.320 0.000 0.000 0.216 223 A C 2.473 180.105 177.584 0.079 0.000 1.181 223 A CA 1.710 53.798 52.037 0.084 0.000 0.620 223 A CB -0.775 18.241 19.000 0.027 0.000 0.819 223 A HN 0.354 nan 8.150 nan 0.000 0.442 224 V N -2.610 117.362 119.914 0.095 0.000 2.951 224 V HA 0.097 4.217 4.120 0.000 0.000 0.255 224 V C 0.803 176.929 176.094 0.054 0.000 1.088 224 V CA 0.509 62.855 62.300 0.076 0.000 1.109 224 V CB -0.828 31.046 31.823 0.086 0.000 0.724 224 V HN 0.321 nan 8.190 nan 0.000 0.471 225 K N 2.501 122.933 120.400 0.053 0.000 2.448 225 K HA 0.374 4.694 4.320 0.000 0.000 0.278 225 K C 0.243 176.866 176.600 0.040 0.000 1.009 225 K CA 0.425 56.735 56.287 0.039 0.000 0.995 225 K CB 0.313 32.836 32.500 0.037 0.000 0.917 225 K HN 0.821 nan 8.250 nan 0.000 0.481 226 R N 0.000 120.517 120.500 0.029 0.000 2.786 226 R HA 0.000 4.340 4.340 0.000 0.000 0.208 226 R CA 0.000 56.115 56.100 0.025 0.000 0.921 226 R CB 0.000 30.315 30.300 0.024 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535