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 3e9m_1_D DATA FIRST_RESID 2 DATA SEQUENCE DKIRYGIXST AQIVPRFVAG LRESAQAEVR GIASRRLENA QKXAKELAIP DATA SEQUENCE VAYGSYEELC KDETIDIIYI PTYNQGHYSA AKLALSQGKP VLLEKPFTLN DATA SEQUENCE AAEAEELFAI AQEQGVFLXE AQKSVFLPIT QKVKATIQEG GLGEILWVQS DATA SEQUENCE VTAYPNVDHI PWFYSREAGG GALHGSGSYP LQYLQYVLGK EIQEVTGTAT DATA SEQUENCE YQQGATDSQC NLALKFAEGT LGNIFINVGL KIPSEXTICG TKGQIVIPNF DATA SEQUENCE WKTDCAYYTD AQGNTVKWSE QFTSEFTYEI NHVNQCLQDK KLTSPVXTKE DATA SEQUENCE LTIATVKIVE SFYQEWFDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.279 176.300 -0.036 0.000 2.045 2 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 2 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 3 K N -0.771 119.610 120.400 -0.033 0.000 6.926 3 K HA -0.214 4.106 4.320 -0.000 0.000 0.256 3 K C -0.478 176.099 176.600 -0.038 0.000 1.625 3 K CA 0.181 56.445 56.287 -0.039 0.000 0.860 3 K CB -1.934 30.535 32.500 -0.052 0.000 0.721 3 K HN 0.837 nan 8.250 nan 0.000 0.467 4 I N 2.028 122.556 120.570 -0.071 0.000 7.706 4 I HA -0.229 3.941 4.170 -0.000 0.000 0.126 4 I C -0.104 175.945 176.117 -0.115 0.000 1.832 4 I CA 1.028 62.250 61.300 -0.129 0.000 2.069 4 I CB -0.730 37.201 38.000 -0.116 0.000 3.675 4 I HN 0.489 nan 8.210 nan 0.000 0.179 5 R N 5.846 126.258 120.500 -0.147 0.000 2.297 5 R HA 0.537 4.877 4.340 -0.000 0.000 0.308 5 R C -1.059 175.140 176.300 -0.168 0.000 1.029 5 R CA -0.566 55.493 56.100 -0.068 0.000 0.929 5 R CB 0.515 30.790 30.300 -0.042 0.000 1.046 5 R HN 0.275 nan 8.270 nan 0.000 0.461 6 Y N 0.096 120.406 120.300 0.017 0.000 2.342 6 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 6 Y C 1.063 177.006 175.900 0.072 0.000 1.067 6 Y CA -0.467 57.675 58.100 0.070 0.000 1.128 6 Y CB 2.293 40.830 38.460 0.129 0.000 1.200 6 Y HN 0.796 nan 8.280 nan 0.000 0.464 7 G N 3.346 112.267 108.800 0.200 0.000 2.388 7 G HA2 0.685 4.645 3.960 -0.000 0.000 0.330 7 G HA3 0.685 4.645 3.960 -0.000 0.000 0.330 7 G C -0.825 174.167 174.900 0.153 0.000 1.142 7 G CA -0.509 44.666 45.100 0.124 0.000 0.908 7 G HN 0.595 nan 8.290 nan 0.000 0.473 11 T N 0.740 115.305 114.554 0.018 0.000 3.252 11 T HA 0.604 4.954 4.350 -0.000 0.000 0.286 11 T C 0.384 175.090 174.700 0.009 0.000 1.013 11 T CA 0.682 62.792 62.100 0.017 0.000 0.914 11 T CB -0.805 68.077 68.868 0.023 0.000 1.131 11 T HN 1.214 nan 8.240 nan 0.000 0.529 12 A N 1.413 124.226 122.820 -0.011 0.000 2.598 12 A HA 0.085 4.405 4.320 -0.000 0.000 0.239 12 A C 1.451 179.051 177.584 0.027 0.000 1.032 12 A CA 0.270 52.306 52.037 -0.001 0.000 0.760 12 A CB 0.051 19.027 19.000 -0.039 0.000 0.946 12 A HN 0.742 nan 8.150 nan 0.000 0.512 13 Q N 1.804 121.633 119.800 0.049 0.000 2.389 13 Q HA -0.216 4.124 4.340 -0.000 0.000 0.213 13 Q C 1.539 177.589 176.000 0.082 0.000 0.989 13 Q CA 1.637 57.479 55.803 0.064 0.000 0.891 13 Q CB -0.400 28.383 28.738 0.075 0.000 0.923 13 Q HN 0.896 nan 8.270 nan 0.000 0.455 14 I N -0.143 120.480 120.570 0.089 0.000 2.761 14 I HA -0.191 3.979 4.170 -0.000 0.000 0.261 14 I C 1.804 177.980 176.117 0.099 0.000 1.198 14 I CA 0.251 61.628 61.300 0.128 0.000 1.482 14 I CB 0.179 38.280 38.000 0.168 0.000 1.100 14 I HN -0.009 nan 8.210 nan 0.000 0.445 15 V N 3.178 123.134 119.914 0.070 0.000 2.250 15 V HA -0.276 3.843 4.120 -0.000 0.000 0.253 15 V C -0.180 175.987 176.094 0.121 0.000 1.065 15 V CA 2.708 65.067 62.300 0.100 0.000 1.039 15 V CB -2.511 29.349 31.823 0.061 0.000 0.647 15 V HN 0.420 nan 8.190 nan 0.000 0.446 16 P HA -0.231 nan 4.420 nan 0.000 0.211 16 P C 1.678 178.992 177.300 0.024 0.000 1.179 16 P CA 1.760 64.890 63.100 0.050 0.000 0.910 16 P CB -0.247 31.481 31.700 0.047 0.000 0.785 17 R N -1.369 119.161 120.500 0.049 0.000 2.133 17 R HA -0.196 4.144 4.340 -0.000 0.000 0.247 17 R C 2.430 178.657 176.300 -0.122 0.000 1.151 17 R CA 1.592 57.732 56.100 0.066 0.000 0.971 17 R CB -0.831 29.610 30.300 0.235 0.000 0.866 17 R HN 0.185 nan 8.270 nan 0.000 0.447 18 F N 0.062 119.707 119.950 -0.509 0.000 2.163 18 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 18 F C 1.924 177.474 175.800 -0.418 0.000 1.094 18 F CA 0.999 58.500 58.000 -0.832 0.000 1.290 18 F CB -0.254 38.307 39.000 -0.732 0.000 1.017 18 F HN -0.256 nan 8.300 nan 0.000 0.483 19 V N 0.683 120.464 119.914 -0.222 0.000 2.407 19 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 19 V C 2.760 178.700 176.094 -0.256 0.000 1.055 19 V CA 1.739 63.896 62.300 -0.239 0.000 1.049 19 V CB -1.369 30.427 31.823 -0.045 0.000 0.662 19 V HN 0.491 nan 8.190 nan 0.000 0.455 20 A N 0.332 123.050 122.820 -0.169 0.000 1.933 20 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 20 A C 2.406 179.886 177.584 -0.174 0.000 1.175 20 A CA 1.943 53.909 52.037 -0.118 0.000 0.628 20 A CB -1.156 17.820 19.000 -0.041 0.000 0.814 20 A HN 0.535 nan 8.150 nan 0.000 0.444 21 G N -0.312 108.332 108.800 -0.260 0.000 2.421 21 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.216 21 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.216 21 G C 1.363 176.029 174.900 -0.389 0.000 1.171 21 G CA 1.045 45.979 45.100 -0.278 0.000 0.775 21 G HN 0.332 nan 8.290 nan 0.000 0.543 22 L N 0.643 121.514 121.223 -0.587 0.000 2.083 22 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 22 L C 2.951 179.659 176.870 -0.271 0.000 1.083 22 L CA 1.224 55.759 54.840 -0.508 0.000 0.752 22 L CB -0.859 40.855 42.059 -0.575 0.000 0.899 22 L HN 0.169 nan 8.230 nan 0.000 0.433 23 R N 0.235 120.604 120.500 -0.219 0.000 2.081 23 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 23 R C 1.767 177.994 176.300 -0.120 0.000 1.131 23 R CA 0.855 56.873 56.100 -0.136 0.000 0.960 23 R CB -0.605 29.631 30.300 -0.107 0.000 0.856 23 R HN 0.473 nan 8.270 nan 0.000 0.436 24 E N 0.980 121.098 120.200 -0.136 0.000 2.482 24 E HA 0.007 4.356 4.350 -0.000 0.000 0.196 24 E C 0.941 177.457 176.600 -0.140 0.000 1.047 24 E CA 0.019 56.346 56.400 -0.122 0.000 0.869 24 E CB -0.150 29.478 29.700 -0.121 0.000 0.836 24 E HN 0.058 nan 8.360 nan 0.000 0.520 25 S N 0.102 115.706 115.700 -0.159 0.000 2.617 25 S HA 0.280 4.750 4.470 -0.000 0.000 0.255 25 S C 1.226 175.766 174.600 -0.100 0.000 1.318 25 S CA 0.239 58.350 58.200 -0.149 0.000 0.978 25 S CB 1.155 64.250 63.200 -0.175 0.000 0.961 25 S HN 0.186 nan 8.310 nan 0.000 0.582 26 A N 0.998 123.771 122.820 -0.078 0.000 1.831 26 A HA 0.129 4.449 4.320 -0.000 0.000 0.213 26 A C 0.993 178.553 177.584 -0.041 0.000 1.223 26 A CA 1.114 53.119 52.037 -0.053 0.000 0.604 26 A CB -0.582 18.393 19.000 -0.042 0.000 0.878 26 A HN 0.909 nan 8.150 nan 0.000 0.450 27 Q N -1.546 118.236 119.800 -0.031 0.000 3.064 27 Q HA 0.699 5.038 4.340 -0.000 0.000 0.258 27 Q C -0.896 175.108 176.000 0.007 0.000 0.972 27 Q CA -0.210 55.581 55.803 -0.020 0.000 0.761 27 Q CB 0.758 29.480 28.738 -0.026 0.000 1.281 27 Q HN 0.654 nan 8.270 nan 0.000 0.455 28 A N 2.022 124.853 122.820 0.018 0.000 2.594 28 A HA 0.669 4.989 4.320 -0.000 0.000 0.296 28 A C -1.605 176.011 177.584 0.054 0.000 1.061 28 A CA -0.765 51.332 52.037 0.101 0.000 0.689 28 A CB 1.568 20.704 19.000 0.227 0.000 1.280 28 A HN 0.686 nan 8.150 nan 0.000 0.406 29 E N 0.392 120.657 120.200 0.107 0.000 2.383 29 E HA 0.644 4.994 4.350 -0.000 0.000 0.275 29 E C -1.279 175.392 176.600 0.117 0.000 0.918 29 E CA -1.142 55.288 56.400 0.050 0.000 0.764 29 E CB 1.965 31.674 29.700 0.016 0.000 1.252 29 E HN 0.378 nan 8.360 nan 0.000 0.449 30 V N 1.554 121.502 119.914 0.058 0.000 2.385 30 V HA 0.405 4.525 4.120 -0.000 0.000 0.269 30 V C 0.033 176.164 176.094 0.061 0.000 1.043 30 V CA -0.504 61.855 62.300 0.100 0.000 0.906 30 V CB 0.311 32.168 31.823 0.056 0.000 0.995 30 V HN 0.665 nan 8.190 nan 0.000 0.467 31 R N 3.973 124.513 120.500 0.066 0.000 2.451 31 R HA 0.632 4.972 4.340 -0.000 0.000 0.307 31 R C -0.017 176.272 176.300 -0.018 0.000 0.965 31 R CA 0.340 56.445 56.100 0.008 0.000 0.865 31 R CB 1.417 31.711 30.300 -0.010 0.000 1.174 31 R HN 1.194 nan 8.270 nan 0.000 0.455 32 G N 3.303 112.066 108.800 -0.061 0.000 2.895 32 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 32 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 32 G C -1.426 173.440 174.900 -0.057 0.000 1.108 32 G CA -0.321 44.700 45.100 -0.131 0.000 0.761 32 G HN 0.684 nan 8.290 nan 0.000 0.611 33 I N 1.688 122.213 120.570 -0.075 0.000 2.644 33 I HA 0.840 5.010 4.170 -0.000 0.000 0.291 33 I C 0.041 176.184 176.117 0.042 0.000 1.180 33 I CA 0.218 61.522 61.300 0.006 0.000 1.040 33 I CB 1.833 39.844 38.000 0.019 0.000 1.255 33 I HN 1.765 nan 8.210 nan 0.000 0.422 34 A N 4.082 126.977 122.820 0.125 0.000 2.387 34 A HA 0.984 5.304 4.320 -0.000 0.000 0.303 34 A C -0.625 177.111 177.584 0.253 0.000 1.145 34 A CA -0.230 51.948 52.037 0.236 0.000 0.801 34 A CB 1.831 21.058 19.000 0.378 0.000 1.342 34 A HN 0.705 nan 8.150 nan 0.000 0.440 35 S N -1.856 113.963 115.700 0.198 0.000 3.576 35 S HA 0.569 5.039 4.470 -0.000 0.000 0.321 35 S C 0.292 174.795 174.600 -0.162 0.000 1.174 35 S CA -0.346 57.905 58.200 0.084 0.000 1.102 35 S CB 0.779 64.005 63.200 0.043 0.000 1.467 35 S HN 0.641 nan 8.310 nan 0.000 0.701 36 R N -0.282 120.120 120.500 -0.163 0.000 2.635 36 R HA 0.270 4.610 4.340 -0.000 0.000 0.241 36 R C -0.160 176.075 176.300 -0.108 0.000 0.941 36 R CA -0.068 55.905 56.100 -0.210 0.000 1.014 36 R CB 0.734 30.886 30.300 -0.245 0.000 1.517 36 R HN 0.394 nan 8.270 nan 0.000 0.594 37 R N 1.201 121.660 120.500 -0.069 0.000 2.388 37 R HA 0.247 4.587 4.340 -0.000 0.000 0.314 37 R C 0.466 176.759 176.300 -0.011 0.000 0.959 37 R CA -0.213 55.865 56.100 -0.038 0.000 0.851 37 R CB 0.852 31.131 30.300 -0.035 0.000 1.168 37 R HN -0.044 nan 8.270 nan 0.000 0.472 38 L N 2.883 124.106 121.223 0.001 0.000 1.976 38 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 38 L C 1.279 178.161 176.870 0.020 0.000 1.071 38 L CA 1.777 56.631 54.840 0.024 0.000 0.746 38 L CB -0.042 42.035 42.059 0.030 0.000 0.890 38 L HN 0.741 nan 8.230 nan 0.000 0.432 39 E N -0.330 119.876 120.200 0.011 0.000 2.187 39 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 39 E C 1.895 178.501 176.600 0.009 0.000 1.004 39 E CA 1.284 57.690 56.400 0.009 0.000 0.813 39 E CB -0.567 29.135 29.700 0.003 0.000 0.736 39 E HN 0.387 nan 8.360 nan 0.000 0.468 40 N N 0.070 118.775 118.700 0.007 0.000 2.058 40 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 40 N C 1.651 177.171 175.510 0.018 0.000 1.037 40 N CA 1.569 54.624 53.050 0.009 0.000 0.848 40 N CB -0.227 38.262 38.487 0.002 0.000 1.021 40 N HN 0.230 nan 8.380 nan 0.000 0.422 41 A N 1.275 124.111 122.820 0.027 0.000 1.845 41 A HA -0.192 4.127 4.320 -0.000 0.000 0.215 41 A C 2.179 179.779 177.584 0.026 0.000 1.195 41 A CA 1.588 53.647 52.037 0.036 0.000 0.616 41 A CB -0.867 18.166 19.000 0.054 0.000 0.832 41 A HN 0.476 nan 8.150 nan 0.000 0.443 42 Q N 0.115 119.928 119.800 0.023 0.000 2.029 42 Q HA -0.201 4.139 4.340 -0.000 0.000 0.209 42 Q C 1.359 177.368 176.000 0.014 0.000 0.999 42 Q CA 1.597 57.409 55.803 0.016 0.000 0.857 42 Q CB -0.444 28.304 28.738 0.016 0.000 0.926 42 Q HN 0.679 nan 8.270 nan 0.000 0.415 46 K N 0.896 121.301 120.400 0.007 0.000 2.242 46 K HA 0.198 4.518 4.320 -0.000 0.000 0.200 46 K C 1.533 178.137 176.600 0.006 0.000 1.050 46 K CA 1.360 57.651 56.287 0.005 0.000 0.981 46 K CB -0.034 32.469 32.500 0.005 0.000 0.795 46 K HN 0.480 nan 8.250 nan 0.000 0.477 47 E N 0.224 120.430 120.200 0.010 0.000 2.085 47 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 47 E C 0.372 176.978 176.600 0.010 0.000 0.994 47 E CA 0.909 57.316 56.400 0.011 0.000 0.801 47 E CB 0.033 29.741 29.700 0.015 0.000 0.743 47 E HN 0.259 nan 8.360 nan 0.000 0.453 48 L N -1.213 120.016 121.223 0.010 0.000 2.635 48 L HA 0.359 4.699 4.340 -0.000 0.000 0.250 48 L C 0.643 177.514 176.870 0.002 0.000 1.117 48 L CA -0.439 54.405 54.840 0.007 0.000 0.834 48 L CB 0.555 42.622 42.059 0.012 0.000 1.544 48 L HN -0.110 nan 8.230 nan 0.000 0.511 49 A N 0.630 123.448 122.820 -0.003 0.000 2.708 49 A HA 0.428 4.747 4.320 -0.000 0.000 0.293 49 A C 0.195 177.775 177.584 -0.007 0.000 1.303 49 A CA -0.391 51.642 52.037 -0.006 0.000 0.949 49 A CB -0.861 18.133 19.000 -0.011 0.000 1.121 49 A HN 0.456 nan 8.150 nan 0.000 0.542 50 I N 0.345 120.914 120.570 -0.002 0.000 2.496 50 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 50 I C -1.214 174.894 176.117 -0.015 0.000 1.080 50 I CA -1.563 59.734 61.300 -0.004 0.000 1.404 50 I CB 1.058 39.061 38.000 0.005 0.000 1.403 50 I HN 0.132 nan 8.210 nan 0.000 0.539 51 P HA 0.131 nan 4.420 nan 0.000 0.252 51 P C 0.247 177.516 177.300 -0.050 0.000 1.218 51 P CA 0.472 63.554 63.100 -0.030 0.000 0.807 51 P CB 0.793 32.478 31.700 -0.026 0.000 1.072 52 V N 0.091 119.955 119.914 -0.085 0.000 3.166 52 V HA 0.845 4.965 4.120 -0.000 0.000 0.317 52 V C -0.249 175.747 176.094 -0.165 0.000 1.136 52 V CA -0.870 61.341 62.300 -0.149 0.000 1.035 52 V CB 1.655 33.335 31.823 -0.238 0.000 1.110 52 V HN 0.169 nan 8.190 nan 0.000 0.450 53 A N 0.880 123.570 122.820 -0.216 0.000 2.555 53 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 53 A C -2.228 175.394 177.584 0.064 0.000 1.060 53 A CA -0.375 51.606 52.037 -0.094 0.000 0.710 53 A CB 1.446 20.447 19.000 0.001 0.000 1.282 53 A HN 0.594 nan 8.150 nan 0.000 0.399 54 Y N 0.363 120.683 120.300 0.032 0.000 2.386 54 Y HA 0.517 5.066 4.550 -0.000 0.000 0.334 54 Y C 1.107 177.017 175.900 0.017 0.000 1.002 54 Y CA -0.872 57.244 58.100 0.027 0.000 1.068 54 Y CB 2.366 40.852 38.460 0.044 0.000 1.203 54 Y HN 0.879 nan 8.280 nan 0.000 0.443 55 G N 0.917 109.797 108.800 0.132 0.000 3.210 55 G HA2 0.287 4.247 3.960 -0.000 0.000 0.220 55 G HA3 0.287 4.247 3.960 -0.000 0.000 0.220 55 G C 0.156 175.028 174.900 -0.047 0.000 1.200 55 G CA 0.622 45.738 45.100 0.027 0.000 0.834 55 G HN 0.466 nan 8.290 nan 0.000 0.524 56 S N -1.861 113.827 115.700 -0.021 0.000 2.547 56 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 56 S C 0.177 174.810 174.600 0.054 0.000 1.150 56 S CA -0.687 57.447 58.200 -0.110 0.000 0.850 56 S CB 0.813 63.936 63.200 -0.128 0.000 1.118 56 S HN -0.011 nan 8.310 nan 0.000 0.461 57 Y N 1.633 121.931 120.300 -0.003 0.000 2.286 57 Y HA 0.161 4.711 4.550 -0.000 0.000 0.293 57 Y C 2.231 178.126 175.900 -0.009 0.000 1.124 57 Y CA 0.998 59.104 58.100 0.010 0.000 1.178 57 Y CB -1.007 37.445 38.460 -0.014 0.000 1.010 57 Y HN 0.706 nan 8.280 nan 0.000 0.536 58 E N 0.474 120.731 120.200 0.095 0.000 2.097 58 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 58 E C 2.017 178.594 176.600 -0.039 0.000 1.000 58 E CA 1.573 57.979 56.400 0.011 0.000 0.804 58 E CB -0.172 29.505 29.700 -0.039 0.000 0.740 58 E HN 0.373 nan 8.360 nan 0.000 0.454 59 E N 0.447 120.567 120.200 -0.133 0.000 2.017 59 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 59 E C 2.102 178.640 176.600 -0.103 0.000 0.997 59 E CA 0.533 56.675 56.400 -0.430 0.000 0.804 59 E CB -0.643 28.468 29.700 -0.981 0.000 0.757 59 E HN 0.208 nan 8.360 nan 0.000 0.448 60 L N 1.083 122.531 121.223 0.375 0.000 2.197 60 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 60 L C 2.068 179.097 176.870 0.265 0.000 1.095 60 L CA 1.491 56.668 54.840 0.562 0.000 0.764 60 L CB -0.549 41.727 42.059 0.363 0.000 0.897 60 L HN 0.224 nan 8.230 nan 0.000 0.436 61 C N -0.606 118.784 119.300 0.150 0.000 2.544 61 C HA -0.062 4.397 4.460 -0.000 0.000 0.280 61 C C 2.575 177.603 174.990 0.064 0.000 1.295 61 C CA 0.029 59.094 59.018 0.078 0.000 1.702 61 C CB -0.548 27.215 27.740 0.039 0.000 2.090 61 C HN 0.430 nan 8.230 nan 0.000 0.493 62 K N 0.974 121.396 120.400 0.038 0.000 2.160 62 K HA -0.146 4.173 4.320 -0.000 0.000 0.206 62 K C 0.721 177.355 176.600 0.057 0.000 1.047 62 K CA 0.885 57.184 56.287 0.019 0.000 0.930 62 K CB -0.403 32.081 32.500 -0.028 0.000 0.720 62 K HN 0.567 nan 8.250 nan 0.000 0.450 63 D N 1.603 122.083 120.400 0.135 0.000 2.423 63 D HA -0.092 4.547 4.640 -0.000 0.000 0.238 63 D C 0.825 177.176 176.300 0.087 0.000 1.142 63 D CA 0.491 54.592 54.000 0.168 0.000 0.884 63 D CB 0.871 41.863 40.800 0.319 0.000 1.199 63 D HN 0.251 nan 8.370 nan 0.000 0.438 64 E N 1.331 121.567 120.200 0.059 0.000 2.511 64 E HA -0.045 4.305 4.350 -0.000 0.000 0.209 64 E C 1.104 177.710 176.600 0.010 0.000 0.986 64 E CA -0.081 56.334 56.400 0.026 0.000 0.974 64 E CB -0.196 29.514 29.700 0.018 0.000 1.030 64 E HN 0.320 nan 8.360 nan 0.000 0.490 65 T N 1.057 115.618 114.554 0.013 0.000 3.194 65 T HA 0.235 4.584 4.350 -0.000 0.000 0.251 65 T C 0.327 175.013 174.700 -0.023 0.000 1.132 65 T CA 0.077 62.172 62.100 -0.008 0.000 1.028 65 T CB -0.401 68.461 68.868 -0.011 0.000 0.976 65 T HN 0.113 nan 8.240 nan 0.000 0.535 66 I N 1.145 121.706 120.570 -0.015 0.000 2.436 66 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 66 I C -0.066 176.025 176.117 -0.045 0.000 1.010 66 I CA -0.794 60.490 61.300 -0.027 0.000 1.098 66 I CB 2.315 40.316 38.000 0.002 0.000 1.266 66 I HN 0.015 nan 8.210 nan 0.000 0.434 67 D N 4.788 125.129 120.400 -0.098 0.000 2.369 67 D HA 0.248 4.888 4.640 -0.000 0.000 0.231 67 D C 0.189 176.420 176.300 -0.115 0.000 0.967 67 D CA 0.475 54.407 54.000 -0.115 0.000 0.905 67 D CB 0.880 41.580 40.800 -0.166 0.000 1.044 67 D HN 0.351 nan 8.370 nan 0.000 0.487 68 I N -0.084 120.377 120.570 -0.182 0.000 2.730 68 I HA 0.434 4.603 4.170 -0.000 0.000 0.298 68 I C -1.852 174.270 176.117 0.008 0.000 1.089 68 I CA -1.345 59.897 61.300 -0.095 0.000 1.041 68 I CB 2.350 40.263 38.000 -0.146 0.000 1.235 68 I HN -0.172 nan 8.210 nan 0.000 0.423 69 I N 6.570 127.192 120.570 0.086 0.000 2.530 69 I HA 0.438 4.608 4.170 -0.000 0.000 0.297 69 I C -1.858 174.366 176.117 0.179 0.000 1.011 69 I CA -0.358 61.012 61.300 0.116 0.000 1.107 69 I CB 1.613 39.625 38.000 0.019 0.000 1.285 69 I HN 0.503 nan 8.210 nan 0.000 0.436 70 Y N 7.996 128.292 120.300 -0.006 0.000 2.328 70 Y HA 0.667 5.217 4.550 -0.000 0.000 0.337 70 Y C -1.157 174.600 175.900 -0.238 0.000 0.966 70 Y CA -1.535 56.480 58.100 -0.141 0.000 1.136 70 Y CB 1.035 39.300 38.460 -0.325 0.000 1.170 70 Y HN 0.450 nan 8.280 nan 0.000 0.470 71 I N 9.871 130.162 120.570 -0.465 0.000 2.395 71 I HA 0.303 4.473 4.170 -0.000 0.000 0.282 71 I C -2.193 173.468 176.117 -0.761 0.000 1.107 71 I CA -2.144 58.801 61.300 -0.591 0.000 1.210 71 I CB 1.052 38.770 38.000 -0.471 0.000 1.456 71 I HN 0.429 nan 8.210 nan 0.000 0.504 72 P HA 0.147 nan 4.420 nan 0.000 0.231 72 P C 0.086 177.229 177.300 -0.262 0.000 1.833 72 P CA -0.157 62.562 63.100 -0.635 0.000 1.023 72 P CB -0.182 31.009 31.700 -0.849 0.000 1.643 73 T N -1.920 112.533 114.554 -0.169 0.000 2.810 73 T HA 0.303 4.652 4.350 -0.000 0.000 0.277 73 T C 0.404 175.240 174.700 0.227 0.000 0.973 73 T CA -0.579 61.560 62.100 0.065 0.000 0.949 73 T CB 0.152 69.085 68.868 0.107 0.000 1.075 73 T HN 0.110 nan 8.240 nan 0.000 0.537 74 Y N 0.878 121.118 120.300 -0.100 0.000 2.497 74 Y HA 0.298 4.848 4.550 -0.000 0.000 0.334 74 Y C 1.287 176.939 175.900 -0.414 0.000 1.199 74 Y CA -1.882 56.045 58.100 -0.289 0.000 1.425 74 Y CB -0.760 37.479 38.460 -0.368 0.000 1.291 74 Y HN 0.561 nan 8.280 nan 0.000 0.562 75 N N 2.826 121.073 118.700 -0.754 0.000 2.106 75 N HA -0.331 4.408 4.740 -0.000 0.000 0.200 75 N C 1.253 176.222 175.510 -0.902 0.000 1.014 75 N CA 2.528 54.957 53.050 -1.035 0.000 0.891 75 N CB -0.587 37.464 38.487 -0.726 0.000 1.069 75 N HN 0.910 nan 8.380 nan 0.000 0.490 76 Q N -0.395 118.945 119.800 -0.767 0.000 2.515 76 Q HA 0.153 4.492 4.340 -0.000 0.000 0.212 76 Q C 1.289 176.951 176.000 -0.564 0.000 0.970 76 Q CA 0.984 56.452 55.803 -0.559 0.000 0.941 76 Q CB -0.087 28.405 28.738 -0.411 0.000 0.998 76 Q HN 0.396 nan 8.270 nan 0.000 0.518 77 G N -0.692 107.623 108.800 -0.809 0.000 3.192 77 G HA2 0.012 3.971 3.960 -0.000 0.000 0.239 77 G HA3 0.012 3.971 3.960 -0.000 0.000 0.239 77 G C 0.445 175.232 174.900 -0.189 0.000 1.084 77 G CA -0.247 44.536 45.100 -0.528 0.000 0.784 77 G HN 0.156 nan 8.290 nan 0.000 0.540 78 H N 0.210 119.089 119.070 -0.319 0.000 2.253 78 H HA -0.116 4.439 4.556 -0.000 0.000 0.299 78 H C 2.042 177.245 175.328 -0.209 0.000 1.064 78 H CA 1.269 57.156 56.048 -0.269 0.000 1.264 78 H CB -0.902 28.688 29.762 -0.287 0.000 1.371 78 H HN 0.294 nan 8.280 nan 0.000 0.493 79 Y N 1.872 122.091 120.300 -0.134 0.000 2.038 79 Y HA -0.369 4.180 4.550 -0.000 0.000 0.266 79 Y C 2.883 178.710 175.900 -0.122 0.000 1.220 79 Y CA 2.810 60.821 58.100 -0.149 0.000 1.107 79 Y CB -0.836 37.549 38.460 -0.124 0.000 0.932 79 Y HN 0.331 nan 8.280 nan 0.000 0.500 80 S N 0.277 115.824 115.700 -0.256 0.000 2.345 80 S HA -0.187 4.282 4.470 -0.000 0.000 0.220 80 S C 2.322 176.783 174.600 -0.232 0.000 1.031 80 S CA 1.510 59.517 58.200 -0.321 0.000 0.996 80 S CB -1.436 61.701 63.200 -0.106 0.000 0.882 80 S HN 0.654 nan 8.310 nan 0.000 0.445 81 A N 2.588 125.324 122.820 -0.141 0.000 1.884 81 A HA 0.058 4.377 4.320 -0.000 0.000 0.219 81 A C 2.593 180.046 177.584 -0.218 0.000 1.197 81 A CA 2.543 54.490 52.037 -0.150 0.000 0.637 81 A CB -1.683 17.200 19.000 -0.195 0.000 0.827 81 A HN 1.123 nan 8.150 nan 0.000 0.450 82 A N -1.202 121.465 122.820 -0.256 0.000 2.066 82 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 82 A C 2.073 179.510 177.584 -0.245 0.000 1.157 82 A CA 1.745 53.625 52.037 -0.262 0.000 0.670 82 A CB -0.345 18.466 19.000 -0.315 0.000 0.804 82 A HN 0.564 nan 8.150 nan 0.000 0.453 83 K N -0.551 119.662 120.400 -0.311 0.000 2.296 83 K HA 0.139 4.458 4.320 -0.000 0.000 0.200 83 K C 1.609 178.090 176.600 -0.200 0.000 1.048 83 K CA 0.519 56.620 56.287 -0.310 0.000 0.966 83 K CB -0.147 32.022 32.500 -0.552 0.000 0.754 83 K HN 0.484 nan 8.250 nan 0.000 0.466 84 L N -0.094 121.029 121.223 -0.167 0.000 2.478 84 L HA 0.022 4.362 4.340 -0.000 0.000 0.223 84 L C 1.694 178.523 176.870 -0.069 0.000 1.140 84 L CA 0.565 55.349 54.840 -0.093 0.000 0.842 84 L CB 0.042 42.076 42.059 -0.042 0.000 0.953 84 L HN 0.177 nan 8.230 nan 0.000 0.452 85 A N -0.637 122.127 122.820 -0.093 0.000 1.944 85 A HA 0.097 4.417 4.320 -0.000 0.000 0.209 85 A C 1.930 179.480 177.584 -0.058 0.000 1.328 85 A CA 0.139 52.136 52.037 -0.067 0.000 0.693 85 A CB -0.450 18.501 19.000 -0.082 0.000 0.994 85 A HN 0.270 nan 8.150 nan 0.000 0.485 86 L N 1.200 122.376 121.223 -0.079 0.000 2.043 86 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 86 L C 3.005 179.850 176.870 -0.042 0.000 1.075 86 L CA 1.902 56.706 54.840 -0.061 0.000 0.752 86 L CB -0.575 41.434 42.059 -0.084 0.000 0.891 86 L HN 0.623 nan 8.230 nan 0.000 0.432 87 S N -1.222 114.446 115.700 -0.053 0.000 2.383 87 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 87 S C 1.841 176.425 174.600 -0.026 0.000 1.026 87 S CA 0.680 58.857 58.200 -0.038 0.000 0.981 87 S CB -0.301 62.869 63.200 -0.050 0.000 0.818 87 S HN 0.405 nan 8.310 nan 0.000 0.472 88 Q N 0.873 120.656 119.800 -0.028 0.000 2.482 88 Q HA 0.199 4.538 4.340 -0.000 0.000 0.209 88 Q C 1.663 177.659 176.000 -0.008 0.000 0.961 88 Q CA 0.808 56.601 55.803 -0.016 0.000 0.945 88 Q CB 0.098 28.828 28.738 -0.014 0.000 1.012 88 Q HN 0.842 nan 8.270 nan 0.000 0.515 89 G N 0.480 109.275 108.800 -0.008 0.000 2.399 89 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 89 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 89 G C 0.198 175.102 174.900 0.006 0.000 1.096 89 G CA -0.354 44.747 45.100 0.001 0.000 0.650 89 G HN 0.194 nan 8.290 nan 0.000 0.512 90 K N 2.819 123.220 120.400 0.003 0.000 2.448 90 K HA 0.289 4.609 4.320 -0.000 0.000 0.278 90 K C -2.175 174.435 176.600 0.017 0.000 1.009 90 K CA -0.872 55.420 56.287 0.008 0.000 0.995 90 K CB 1.017 33.520 32.500 0.005 0.000 0.917 90 K HN 0.341 nan 8.250 nan 0.000 0.481 91 P HA 0.084 nan 4.420 nan 0.000 0.271 91 P C -0.465 176.892 177.300 0.096 0.000 1.218 91 P CA -0.253 62.910 63.100 0.104 0.000 0.780 91 P CB 0.795 32.603 31.700 0.179 0.000 0.901 92 V N 3.691 123.652 119.914 0.078 0.000 2.680 92 V HA 0.291 4.411 4.120 -0.000 0.000 0.309 92 V C 0.081 176.227 176.094 0.088 0.000 1.052 92 V CA -0.643 61.679 62.300 0.037 0.000 0.908 92 V CB 1.885 33.655 31.823 -0.087 0.000 1.001 92 V HN 0.394 nan 8.190 nan 0.000 0.431 93 L N 5.582 126.895 121.223 0.150 0.000 2.445 93 L HA 0.580 4.919 4.340 -0.000 0.000 0.252 93 L C -0.784 176.184 176.870 0.163 0.000 1.105 93 L CA -0.098 54.882 54.840 0.234 0.000 0.943 93 L CB 0.842 43.109 42.059 0.346 0.000 1.277 93 L HN 0.591 nan 8.230 nan 0.000 0.465 94 L N 2.217 123.458 121.223 0.029 0.000 2.395 94 L HA 0.433 4.773 4.340 -0.000 0.000 0.269 94 L C 0.517 177.375 176.870 -0.020 0.000 1.133 94 L CA 0.466 55.207 54.840 -0.165 0.000 0.812 94 L CB 1.041 42.835 42.059 -0.442 0.000 1.125 94 L HN 0.671 nan 8.230 nan 0.000 0.452 95 E N 2.364 122.441 120.200 -0.205 0.000 2.561 95 E HA 0.341 4.690 4.350 -0.000 0.000 0.254 95 E C -0.865 175.851 176.600 0.193 0.000 1.213 95 E CA -0.683 55.745 56.400 0.047 0.000 0.995 95 E CB 0.733 30.441 29.700 0.013 0.000 1.233 95 E HN 0.567 nan 8.360 nan 0.000 0.556 96 K N 1.214 121.799 120.400 0.308 0.000 2.183 96 K HA 0.450 4.770 4.320 -0.000 0.000 0.274 96 K C -2.618 174.155 176.600 0.287 0.000 1.009 96 K CA -1.855 54.636 56.287 0.340 0.000 0.888 96 K CB 1.237 33.962 32.500 0.375 0.000 1.078 96 K HN 0.127 nan 8.250 nan 0.000 0.459 97 P HA 0.019 nan 4.420 nan 0.000 0.271 97 P C 0.015 177.508 177.300 0.322 0.000 1.216 97 P CA -0.433 62.790 63.100 0.204 0.000 0.771 97 P CB 0.276 31.980 31.700 0.006 0.000 0.864 98 F N 2.171 122.240 119.950 0.198 0.000 2.069 98 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 98 F C 0.591 176.502 175.800 0.184 0.000 1.113 98 F CA 1.802 59.916 58.000 0.190 0.000 1.214 98 F CB 0.158 39.253 39.000 0.159 0.000 0.978 98 F HN 0.207 nan 8.300 nan 0.000 0.474 99 T N -0.354 114.386 114.554 0.310 0.000 2.853 99 T HA 0.394 4.743 4.350 -0.000 0.000 0.311 99 T C -0.259 174.457 174.700 0.027 0.000 1.307 99 T CA -0.632 61.535 62.100 0.112 0.000 1.019 99 T CB 1.905 70.889 68.868 0.193 0.000 1.264 99 T HN -0.033 nan 8.240 nan 0.000 0.497 100 L N 2.170 123.337 121.223 -0.094 0.000 3.017 100 L HA 0.485 4.825 4.340 -0.000 0.000 0.255 100 L C 0.372 177.205 176.870 -0.062 0.000 1.247 100 L CA -0.170 54.594 54.840 -0.127 0.000 1.038 100 L CB 0.019 41.912 42.059 -0.276 0.000 1.380 100 L HN 0.439 nan 8.230 nan 0.000 0.548 101 N N -0.065 118.617 118.700 -0.029 0.000 2.777 101 N HA 0.179 4.919 4.740 -0.000 0.000 0.260 101 N C 0.355 175.863 175.510 -0.004 0.000 1.113 101 N CA 0.346 53.370 53.050 -0.043 0.000 0.996 101 N CB 1.773 40.185 38.487 -0.126 0.000 1.584 101 N HN 0.012 nan 8.380 nan 0.000 0.573 102 A N 3.452 126.281 122.820 0.015 0.000 1.892 102 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 102 A C 2.117 179.721 177.584 0.033 0.000 1.188 102 A CA 2.469 54.529 52.037 0.038 0.000 0.631 102 A CB -0.827 18.184 19.000 0.019 0.000 0.822 102 A HN 0.827 nan 8.150 nan 0.000 0.447 103 A N -0.270 122.544 122.820 -0.011 0.000 1.865 103 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 103 A C 1.897 179.467 177.584 -0.023 0.000 1.191 103 A CA 1.822 53.849 52.037 -0.017 0.000 0.623 103 A CB -0.771 18.200 19.000 -0.048 0.000 0.826 103 A HN 0.646 nan 8.150 nan 0.000 0.444 104 E N -0.365 119.755 120.200 -0.134 0.000 2.130 104 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 104 E C 2.279 178.917 176.600 0.063 0.000 0.998 104 E CA 1.035 57.277 56.400 -0.263 0.000 0.806 104 E CB -0.335 29.027 29.700 -0.563 0.000 0.738 104 E HN 0.651 nan 8.360 nan 0.000 0.459 105 A N 1.629 124.546 122.820 0.162 0.000 1.858 105 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 105 A C 2.189 180.028 177.584 0.425 0.000 1.190 105 A CA 1.530 53.810 52.037 0.406 0.000 0.617 105 A CB -0.419 18.803 19.000 0.370 0.000 0.827 105 A HN 0.162 nan 8.150 nan 0.000 0.443 106 E N 0.275 120.634 120.200 0.265 0.000 2.031 106 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 106 E C 1.964 178.715 176.600 0.252 0.000 0.994 106 E CA 1.760 58.307 56.400 0.245 0.000 0.800 106 E CB -0.477 29.297 29.700 0.123 0.000 0.752 106 E HN 0.708 nan 8.360 nan 0.000 0.447 107 E N -0.060 120.254 120.200 0.190 0.000 2.068 107 E HA -0.249 4.101 4.350 -0.000 0.000 0.207 107 E C 2.357 179.072 176.600 0.191 0.000 1.032 107 E CA 1.637 58.144 56.400 0.177 0.000 0.839 107 E CB -0.269 29.549 29.700 0.195 0.000 0.758 107 E HN 0.158 nan 8.360 nan 0.000 0.457 108 L N 0.112 121.467 121.223 0.220 0.000 2.030 108 L HA -0.260 4.080 4.340 -0.000 0.000 0.222 108 L C 2.337 179.231 176.870 0.040 0.000 1.082 108 L CA 2.005 56.910 54.840 0.109 0.000 0.785 108 L CB -0.919 41.205 42.059 0.108 0.000 0.895 108 L HN 0.262 nan 8.230 nan 0.000 0.439 109 F N -1.185 118.859 119.950 0.156 0.000 2.102 109 F HA -0.221 4.305 4.527 -0.000 0.000 0.298 109 F C 2.340 178.175 175.800 0.058 0.000 1.105 109 F CA 1.406 59.463 58.000 0.095 0.000 1.239 109 F CB -1.043 37.995 39.000 0.064 0.000 0.991 109 F HN 0.160 nan 8.300 nan 0.000 0.474 110 A N 1.057 124.024 122.820 0.245 0.000 1.841 110 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 110 A C 2.237 179.881 177.584 0.100 0.000 1.199 110 A CA 2.158 54.285 52.037 0.148 0.000 0.621 110 A CB -1.507 17.564 19.000 0.118 0.000 0.835 110 A HN 0.510 nan 8.150 nan 0.000 0.445 111 I N -2.529 118.088 120.570 0.078 0.000 2.423 111 I HA -0.123 4.047 4.170 -0.000 0.000 0.254 111 I C 2.289 178.424 176.117 0.031 0.000 1.151 111 I CA 1.561 62.887 61.300 0.044 0.000 1.421 111 I CB -0.553 37.462 38.000 0.024 0.000 1.079 111 I HN 0.220 nan 8.210 nan 0.000 0.431 112 A N 0.780 123.619 122.820 0.031 0.000 1.968 112 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 112 A C 2.463 180.078 177.584 0.051 0.000 1.169 112 A CA 1.661 53.705 52.037 0.011 0.000 0.638 112 A CB -0.598 18.374 19.000 -0.046 0.000 0.812 112 A HN 0.669 nan 8.150 nan 0.000 0.446 113 Q N -0.479 119.371 119.800 0.084 0.000 2.020 113 Q HA -0.173 4.167 4.340 -0.000 0.000 0.198 113 Q C 2.028 178.066 176.000 0.063 0.000 0.974 113 Q CA 1.445 57.301 55.803 0.088 0.000 0.829 113 Q CB -0.218 28.581 28.738 0.103 0.000 0.894 113 Q HN 0.747 nan 8.270 nan 0.000 0.433 114 E N -0.392 119.840 120.200 0.054 0.000 2.219 114 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 114 E C 1.456 178.077 176.600 0.034 0.000 0.998 114 E CA 0.928 57.353 56.400 0.040 0.000 0.818 114 E CB 0.255 29.976 29.700 0.035 0.000 0.741 114 E HN 0.360 nan 8.360 nan 0.000 0.477 115 Q N -0.876 118.944 119.800 0.033 0.000 2.360 115 Q HA 0.070 4.410 4.340 -0.000 0.000 0.202 115 Q C 0.826 176.847 176.000 0.036 0.000 0.915 115 Q CA 0.698 56.517 55.803 0.027 0.000 0.943 115 Q CB 0.888 29.637 28.738 0.018 0.000 1.064 115 Q HN 0.393 nan 8.270 nan 0.000 0.511 116 G N 1.381 110.209 108.800 0.047 0.000 2.395 116 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.300 116 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.300 116 G C -0.241 174.700 174.900 0.069 0.000 0.998 116 G CA 0.673 45.807 45.100 0.057 0.000 1.046 116 G HN 0.279 nan 8.290 nan 0.000 0.513 117 V N 0.592 120.553 119.914 0.078 0.000 2.577 117 V HA 0.683 4.803 4.120 -0.000 0.000 0.303 117 V C 0.416 176.596 176.094 0.142 0.000 1.042 117 V CA -1.585 60.775 62.300 0.100 0.000 0.872 117 V CB 1.143 33.003 31.823 0.061 0.000 0.998 117 V HN 0.716 nan 8.190 nan 0.000 0.423 118 F N 7.149 127.119 119.950 0.032 0.000 2.647 118 F HA 0.339 4.866 4.527 -0.000 0.000 0.363 118 F C -0.317 175.514 175.800 0.052 0.000 1.130 118 F CA 1.004 59.037 58.000 0.055 0.000 1.351 118 F CB 0.588 39.612 39.000 0.041 0.000 1.026 118 F HN 0.622 nan 8.300 nan 0.000 0.607 122 A N 3.586 126.618 122.820 0.354 0.000 2.316 122 A HA 0.412 4.732 4.320 -0.000 0.000 0.311 122 A C -0.518 177.296 177.584 0.384 0.000 1.339 122 A CA -0.171 52.090 52.037 0.374 0.000 0.960 122 A CB 0.630 19.877 19.000 0.410 0.000 1.152 122 A HN 0.444 nan 8.150 nan 0.000 0.547 123 Q N 2.837 122.824 119.800 0.312 0.000 2.337 123 Q HA 0.250 4.590 4.340 -0.000 0.000 0.264 123 Q C 0.243 176.349 176.000 0.177 0.000 1.007 123 Q CA -0.856 55.014 55.803 0.111 0.000 0.727 123 Q CB 0.959 29.517 28.738 -0.299 0.000 1.256 123 Q HN 0.670 nan 8.270 nan 0.000 0.467 124 K N 0.848 121.463 120.400 0.359 0.000 2.103 124 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 124 K C 1.690 178.453 176.600 0.273 0.000 1.048 124 K CA 1.760 58.234 56.287 0.311 0.000 0.930 124 K CB -0.520 32.081 32.500 0.169 0.000 0.716 124 K HN 0.631 nan 8.250 nan 0.000 0.444 125 S N 2.233 118.097 115.700 0.274 0.000 2.353 125 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 125 S C 2.299 176.932 174.600 0.055 0.000 1.035 125 S CA 1.790 60.187 58.200 0.327 0.000 1.025 125 S CB -1.392 62.199 63.200 0.651 0.000 0.902 125 S HN 0.186 nan 8.310 nan 0.000 0.440 126 V N -1.842 117.902 119.914 -0.284 0.000 3.140 126 V HA 0.086 4.206 4.120 -0.000 0.000 0.269 126 V C 1.441 177.003 176.094 -0.886 0.000 1.149 126 V CA 1.329 63.200 62.300 -0.716 0.000 1.162 126 V CB -1.609 29.552 31.823 -1.102 0.000 0.756 126 V HN 0.518 nan 8.190 nan 0.000 0.523 127 F N -0.649 119.224 119.950 -0.127 0.000 2.688 127 F HA 0.485 5.012 4.527 -0.000 0.000 0.310 127 F C 0.933 176.643 175.800 -0.149 0.000 1.098 127 F CA -0.686 57.245 58.000 -0.114 0.000 1.228 127 F CB 0.414 39.394 39.000 -0.034 0.000 1.042 127 F HN 0.010 nan 8.300 nan 0.000 0.557 128 L N 3.319 124.517 121.223 -0.042 0.000 2.461 128 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 128 L C -0.845 175.822 176.870 -0.338 0.000 1.197 128 L CA -1.362 53.321 54.840 -0.262 0.000 0.836 128 L CB 0.426 42.453 42.059 -0.052 0.000 1.105 128 L HN -0.145 nan 8.230 nan 0.000 0.477 129 P HA -0.189 nan 4.420 nan 0.000 0.217 129 P C 1.571 178.777 177.300 -0.156 0.000 1.150 129 P CA 1.271 64.178 63.100 -0.323 0.000 0.832 129 P CB 0.324 31.836 31.700 -0.313 0.000 0.787 130 I N 0.194 120.708 120.570 -0.094 0.000 2.353 130 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 130 I C 2.140 178.287 176.117 0.050 0.000 1.119 130 I CA 1.545 62.852 61.300 0.010 0.000 1.417 130 I CB -1.780 36.266 38.000 0.076 0.000 1.078 130 I HN 0.016 nan 8.210 nan 0.000 0.421 131 T N 0.542 115.115 114.554 0.033 0.000 2.788 131 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 131 T C 1.833 176.495 174.700 -0.062 0.000 1.044 131 T CA 0.956 63.059 62.100 0.006 0.000 1.139 131 T CB -0.105 68.703 68.868 -0.100 0.000 0.867 131 T HN 0.251 nan 8.240 nan 0.000 0.454 132 Q N 0.880 120.639 119.800 -0.068 0.000 2.226 132 Q HA -0.025 4.315 4.340 -0.000 0.000 0.204 132 Q C 2.196 178.125 176.000 -0.119 0.000 0.975 132 Q CA 1.251 57.010 55.803 -0.072 0.000 0.866 132 Q CB -0.244 28.461 28.738 -0.056 0.000 0.915 132 Q HN 0.524 nan 8.270 nan 0.000 0.440 133 K N 0.028 120.343 120.400 -0.142 0.000 2.116 133 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 133 K C 2.003 178.502 176.600 -0.169 0.000 1.052 133 K CA 0.519 56.649 56.287 -0.261 0.000 0.952 133 K CB 0.278 32.498 32.500 -0.467 0.000 0.729 133 K HN -0.047 nan 8.250 nan 0.000 0.446 134 V N 2.064 122.004 119.914 0.043 0.000 2.287 134 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 134 V C 2.432 178.534 176.094 0.013 0.000 1.053 134 V CA 2.084 64.494 62.300 0.183 0.000 1.027 134 V CB -0.492 31.450 31.823 0.198 0.000 0.646 134 V HN 0.407 nan 8.190 nan 0.000 0.447 135 K N 0.096 120.434 120.400 -0.105 0.000 2.057 135 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 135 K C 2.225 178.731 176.600 -0.156 0.000 1.049 135 K CA 1.557 57.722 56.287 -0.203 0.000 0.931 135 K CB -0.351 31.925 32.500 -0.373 0.000 0.714 135 K HN 0.422 nan 8.250 nan 0.000 0.440 136 A N 0.720 123.452 122.820 -0.146 0.000 1.865 136 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 136 A C 2.226 179.744 177.584 -0.110 0.000 1.191 136 A CA 2.446 54.400 52.037 -0.138 0.000 0.623 136 A CB -1.256 17.642 19.000 -0.171 0.000 0.826 136 A HN 0.465 nan 8.150 nan 0.000 0.444 137 T N 0.350 114.845 114.554 -0.098 0.000 2.720 137 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 137 T C 1.809 176.514 174.700 0.007 0.000 1.037 137 T CA 1.529 63.606 62.100 -0.040 0.000 1.144 137 T CB -0.454 68.447 68.868 0.056 0.000 0.864 137 T HN 0.409 nan 8.240 nan 0.000 0.444 138 I N 1.085 121.661 120.570 0.010 0.000 2.208 138 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 138 I C 2.850 178.952 176.117 -0.026 0.000 1.097 138 I CA 1.443 62.744 61.300 0.001 0.000 1.363 138 I CB -0.415 37.564 38.000 -0.035 0.000 1.051 138 I HN 0.354 nan 8.210 nan 0.000 0.413 139 Q N 0.775 120.543 119.800 -0.054 0.000 2.046 139 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 139 Q C 0.890 176.868 176.000 -0.036 0.000 0.975 139 Q CA 1.111 56.882 55.803 -0.054 0.000 0.836 139 Q CB -0.241 28.452 28.738 -0.075 0.000 0.896 139 Q HN 0.626 nan 8.270 nan 0.000 0.428 140 E N 0.553 120.730 120.200 -0.038 0.000 2.346 140 E HA 0.260 4.610 4.350 -0.000 0.000 0.317 140 E C 0.660 177.254 176.600 -0.010 0.000 1.404 140 E CA 0.187 56.569 56.400 -0.030 0.000 1.534 140 E CB -0.200 29.472 29.700 -0.047 0.000 1.309 140 E HN 0.357 nan 8.360 nan 0.000 0.499 141 G N 2.156 110.957 108.800 0.002 0.000 4.610 141 G HA2 -0.530 3.430 3.960 -0.000 0.000 0.323 141 G HA3 -0.530 3.430 3.960 -0.000 0.000 0.323 141 G C 1.176 176.104 174.900 0.046 0.000 1.377 141 G CA 1.032 46.145 45.100 0.021 0.000 1.023 141 G HN 1.311 nan 8.290 nan 0.000 0.755 142 G N -0.604 108.234 108.800 0.063 0.000 4.475 142 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.240 142 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.240 142 G C 1.093 176.123 174.900 0.217 0.000 1.662 142 G CA 2.050 47.227 45.100 0.127 0.000 1.658 142 G HN 1.693 nan 8.290 nan 0.000 0.824 143 L N 2.174 123.491 121.223 0.157 0.000 3.069 143 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 143 L C 1.594 178.507 176.870 0.073 0.000 1.201 143 L CA 1.157 56.076 54.840 0.132 0.000 1.015 143 L CB 0.238 42.371 42.059 0.123 0.000 1.371 143 L HN 1.692 nan 8.230 nan 0.000 0.574 144 G N 0.653 109.490 108.800 0.062 0.000 2.553 144 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 144 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 144 G C -0.205 174.714 174.900 0.032 0.000 1.277 144 G CA -0.073 45.052 45.100 0.040 0.000 0.910 144 G HN 0.348 nan 8.290 nan 0.000 0.576 145 E N -0.261 119.955 120.200 0.026 0.000 2.277 145 E HA 0.576 4.926 4.350 -0.000 0.000 0.274 145 E C -0.610 176.005 176.600 0.025 0.000 1.022 145 E CA -0.878 55.534 56.400 0.020 0.000 0.853 145 E CB 1.679 31.391 29.700 0.019 0.000 1.086 145 E HN 0.362 nan 8.360 nan 0.000 0.397 146 I N 2.160 122.736 120.570 0.011 0.000 2.395 146 I HA -0.009 4.161 4.170 -0.000 0.000 0.289 146 I C 0.973 177.116 176.117 0.044 0.000 1.023 146 I CA 0.146 61.456 61.300 0.015 0.000 1.350 146 I CB 0.715 38.691 38.000 -0.039 0.000 1.409 146 I HN 0.576 nan 8.210 nan 0.000 0.507 147 L N 4.159 125.439 121.223 0.095 0.000 2.500 147 L HA 0.282 4.622 4.340 -0.000 0.000 0.219 147 L C -0.274 176.759 176.870 0.271 0.000 1.057 147 L CA -0.067 54.859 54.840 0.143 0.000 0.854 147 L CB 0.200 42.330 42.059 0.117 0.000 1.078 147 L HN 0.584 nan 8.230 nan 0.000 0.480 148 W N 0.705 122.010 121.300 0.009 0.000 3.372 148 W HA 0.526 5.186 4.660 -0.000 0.000 0.315 148 W C -1.580 174.944 176.519 0.008 0.000 1.223 148 W CA -1.217 56.146 57.345 0.030 0.000 1.202 148 W CB 1.353 30.833 29.460 0.034 0.000 1.367 148 W HN -0.245 nan 8.180 nan 0.000 0.531 149 V N 2.525 122.104 119.914 -0.558 0.000 2.962 149 V HA 0.880 4.999 4.120 -0.000 0.000 0.313 149 V C -0.974 174.508 176.094 -1.020 0.000 1.099 149 V CA -0.928 60.987 62.300 -0.641 0.000 0.971 149 V CB 1.363 32.973 31.823 -0.356 0.000 1.028 149 V HN 0.773 nan 8.190 nan 0.000 0.430 150 Q N 1.556 120.885 119.800 -0.786 0.000 2.435 150 Q HA 0.788 5.128 4.340 -0.000 0.000 0.282 150 Q C -1.544 174.285 176.000 -0.285 0.000 1.020 150 Q CA -0.534 54.914 55.803 -0.592 0.000 0.820 150 Q CB 2.148 30.418 28.738 -0.779 0.000 1.436 150 Q HN 1.025 nan 8.270 nan 0.000 0.395 151 S N 0.966 116.590 115.700 -0.127 0.000 2.536 151 S HA 0.743 5.213 4.470 -0.000 0.000 0.287 151 S C -1.536 173.111 174.600 0.080 0.000 1.101 151 S CA -0.500 57.677 58.200 -0.038 0.000 0.950 151 S CB 1.869 65.035 63.200 -0.057 0.000 1.056 151 S HN 0.516 nan 8.310 nan 0.000 0.481 152 V N 3.811 123.794 119.914 0.114 0.000 2.483 152 V HA 0.594 4.714 4.120 -0.000 0.000 0.297 152 V C -0.494 175.646 176.094 0.077 0.000 1.027 152 V CA -0.490 61.894 62.300 0.140 0.000 0.855 152 V CB 1.769 33.698 31.823 0.176 0.000 0.995 152 V HN 0.927 nan 8.190 nan 0.000 0.424 153 T N 4.198 118.700 114.554 -0.086 0.000 2.890 153 T HA 0.757 5.107 4.350 -0.000 0.000 0.295 153 T C -0.434 174.022 174.700 -0.407 0.000 0.993 153 T CA -0.321 61.663 62.100 -0.194 0.000 0.979 153 T CB 1.509 70.241 68.868 -0.226 0.000 0.967 153 T HN 0.946 nan 8.240 nan 0.000 0.441 154 A N 3.671 126.262 122.820 -0.383 0.000 2.402 154 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 154 A C -1.523 175.873 177.584 -0.314 0.000 1.051 154 A CA -0.675 51.154 52.037 -0.345 0.000 0.716 154 A CB 0.936 19.846 19.000 -0.150 0.000 1.223 154 A HN 0.852 nan 8.150 nan 0.000 0.425 155 Y N 2.918 123.161 120.300 -0.095 0.000 2.330 155 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 155 Y C -1.595 174.248 175.900 -0.095 0.000 1.036 155 Y CA -1.998 56.045 58.100 -0.096 0.000 1.125 155 Y CB 1.937 40.317 38.460 -0.133 0.000 1.194 155 Y HN 0.553 nan 8.280 nan 0.000 0.469 156 P HA -0.128 nan 4.420 nan 0.000 0.215 156 P C -0.454 176.844 177.300 -0.003 0.000 1.157 156 P CA 1.572 64.689 63.100 0.028 0.000 0.863 156 P CB 0.385 32.096 31.700 0.018 0.000 0.787 157 N N -1.983 116.704 118.700 -0.023 0.000 2.381 157 N HA 0.261 5.001 4.740 -0.000 0.000 0.294 157 N C -0.616 174.835 175.510 -0.098 0.000 1.216 157 N CA -0.537 52.481 53.050 -0.054 0.000 0.803 157 N CB 2.460 40.922 38.487 -0.042 0.000 1.372 157 N HN -0.326 nan 8.380 nan 0.000 0.500 158 V N 0.721 120.528 119.914 -0.179 0.000 3.252 158 V HA -0.023 4.097 4.120 -0.000 0.000 0.320 158 V C 0.342 176.291 176.094 -0.241 0.000 1.459 158 V CA -0.016 62.062 62.300 -0.371 0.000 1.095 158 V CB -0.230 31.011 31.823 -0.970 0.000 0.997 158 V HN 0.681 nan 8.190 nan 0.000 0.469 159 D N -0.530 119.828 120.400 -0.070 0.000 2.358 159 D HA -0.153 4.487 4.640 -0.000 0.000 0.241 159 D C 1.212 177.508 176.300 -0.007 0.000 1.094 159 D CA 0.963 54.944 54.000 -0.032 0.000 0.907 159 D CB -0.407 40.396 40.800 0.005 0.000 0.893 159 D HN 0.816 nan 8.370 nan 0.000 0.528 160 H N -1.679 117.280 119.070 -0.185 0.000 2.672 160 H HA 0.392 4.948 4.556 -0.000 0.000 0.277 160 H C 0.037 175.233 175.328 -0.220 0.000 1.074 160 H CA -0.644 55.309 56.048 -0.158 0.000 1.173 160 H CB 0.119 29.789 29.762 -0.153 0.000 1.558 160 H HN 0.121 nan 8.280 nan 0.000 0.539 161 I N 3.195 123.365 120.570 -0.666 0.000 2.750 161 I HA 0.185 4.355 4.170 -0.000 0.000 0.279 161 I C -1.803 173.899 176.117 -0.692 0.000 1.206 161 I CA -2.013 58.737 61.300 -0.915 0.000 1.101 161 I CB 1.719 39.062 38.000 -1.094 0.000 1.431 161 I HN 0.088 nan 8.210 nan 0.000 0.551 162 P HA -0.152 nan 4.420 nan 0.000 0.227 162 P C 0.599 177.925 177.300 0.043 0.000 1.145 162 P CA 1.511 64.564 63.100 -0.079 0.000 0.769 162 P CB -0.009 31.733 31.700 0.069 0.000 0.769 163 W N -3.618 117.699 121.300 0.028 0.000 2.846 163 W HA 0.309 4.969 4.660 -0.000 0.000 0.391 163 W C 1.049 177.567 176.519 -0.002 0.000 1.011 163 W CA -0.907 56.454 57.345 0.027 0.000 1.832 163 W CB -1.495 27.966 29.460 0.001 0.000 1.151 163 W HN -0.237 nan 8.180 nan 0.000 0.582 164 F N 1.871 121.557 119.950 -0.440 0.000 2.184 164 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 164 F C 1.050 176.622 175.800 -0.379 0.000 1.076 164 F CA 1.667 59.340 58.000 -0.545 0.000 1.295 164 F CB -0.371 38.140 39.000 -0.815 0.000 1.026 164 F HN -0.161 nan 8.300 nan 0.000 0.494 165 Y N -0.346 119.965 120.300 0.019 0.000 2.583 165 Y HA 0.212 4.762 4.550 -0.000 0.000 0.294 165 Y C 0.648 176.553 175.900 0.009 0.000 1.170 165 Y CA -0.175 57.913 58.100 -0.020 0.000 1.265 165 Y CB -0.389 38.132 38.460 0.102 0.000 1.119 165 Y HN -0.045 nan 8.280 nan 0.000 0.522 166 S N -0.455 115.312 115.700 0.112 0.000 2.456 166 S HA 0.344 4.814 4.470 -0.000 0.000 0.316 166 S C 0.991 175.618 174.600 0.046 0.000 1.089 166 S CA -0.975 57.289 58.200 0.107 0.000 1.101 166 S CB 2.078 65.358 63.200 0.134 0.000 0.995 166 S HN 0.278 nan 8.310 nan 0.000 0.468 167 R N 2.132 122.651 120.500 0.030 0.000 2.062 167 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 167 R C 1.082 177.351 176.300 -0.052 0.000 1.136 167 R CA 2.098 58.186 56.100 -0.020 0.000 0.948 167 R CB -0.847 29.465 30.300 0.020 0.000 0.845 167 R HN 0.825 nan 8.270 nan 0.000 0.430 168 E N 0.482 120.660 120.200 -0.037 0.000 2.153 168 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 168 E C 1.736 178.256 176.600 -0.133 0.000 0.988 168 E CA 1.428 57.783 56.400 -0.076 0.000 0.811 168 E CB -0.294 29.379 29.700 -0.045 0.000 0.746 168 E HN 0.438 nan 8.360 nan 0.000 0.466 169 A N 0.477 123.239 122.820 -0.096 0.000 1.858 169 A HA 0.312 4.632 4.320 -0.000 0.000 0.215 169 A C 2.087 179.510 177.584 -0.269 0.000 1.320 169 A CA 1.378 53.317 52.037 -0.163 0.000 0.601 169 A CB -1.128 17.843 19.000 -0.048 0.000 0.976 169 A HN 0.326 nan 8.150 nan 0.000 0.470 170 G N -2.449 106.333 108.800 -0.030 0.000 2.571 170 G HA2 0.488 4.448 3.960 -0.000 0.000 0.225 170 G HA3 0.488 4.448 3.960 -0.000 0.000 0.225 170 G C 0.599 175.496 174.900 -0.004 0.000 1.731 170 G CA 0.893 46.050 45.100 0.094 0.000 0.858 170 G HN 1.723 nan 8.290 nan 0.000 0.611 171 G N -1.939 106.941 108.800 0.132 0.000 2.398 171 G HA2 0.537 4.497 3.960 -0.000 0.000 0.251 171 G HA3 0.537 4.497 3.960 -0.000 0.000 0.251 171 G C -0.104 174.661 174.900 -0.225 0.000 1.277 171 G CA 0.278 45.435 45.100 0.095 0.000 0.927 171 G HN 1.128 nan 8.290 nan 0.000 0.477 172 G N -1.410 107.351 108.800 -0.065 0.000 2.990 172 G HA2 0.686 4.646 3.960 -0.000 0.000 0.208 172 G HA3 0.686 4.646 3.960 -0.000 0.000 0.208 172 G C 1.493 176.445 174.900 0.087 0.000 1.334 172 G CA 1.047 45.974 45.100 -0.289 0.000 1.024 172 G HN 1.713 nan 8.290 nan 0.000 0.574 173 A N -0.920 122.057 122.820 0.262 0.000 1.917 173 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 173 A C 2.354 180.067 177.584 0.215 0.000 1.182 173 A CA 2.179 54.395 52.037 0.298 0.000 0.633 173 A CB -0.629 18.474 19.000 0.171 0.000 0.819 173 A HN 0.667 nan 8.150 nan 0.000 0.448 174 L N -1.150 120.205 121.223 0.220 0.000 2.044 174 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 174 L C 2.286 179.363 176.870 0.344 0.000 1.075 174 L CA 2.425 57.386 54.840 0.201 0.000 0.747 174 L CB -0.764 41.329 42.059 0.057 0.000 0.903 174 L HN 0.577 nan 8.230 nan 0.000 0.435 175 H N -1.234 118.116 119.070 0.467 0.000 2.293 175 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 175 H C 2.068 177.516 175.328 0.199 0.000 1.082 175 H CA 0.837 57.043 56.048 0.264 0.000 1.308 175 H CB -0.370 29.417 29.762 0.041 0.000 1.375 175 H HN 0.513 nan 8.280 nan 0.000 0.495 176 G N -0.304 108.698 108.800 0.337 0.000 2.574 176 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 176 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 176 G C 1.099 176.101 174.900 0.171 0.000 1.173 176 G CA 1.714 46.963 45.100 0.249 0.000 0.772 176 G HN 0.531 nan 8.290 nan 0.000 0.585 177 S N -1.807 113.988 115.700 0.159 0.000 3.029 177 S HA 0.389 4.859 4.470 -0.000 0.000 0.244 177 S C 1.382 176.063 174.600 0.134 0.000 0.814 177 S CA 0.596 58.844 58.200 0.080 0.000 1.148 177 S CB 0.379 63.550 63.200 -0.048 0.000 1.253 177 S HN 0.571 nan 8.310 nan 0.000 0.555 178 G N 2.475 111.382 108.800 0.178 0.000 2.494 178 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.216 178 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.216 178 G C 1.499 176.532 174.900 0.221 0.000 1.140 178 G CA 0.845 46.046 45.100 0.168 0.000 0.801 178 G HN 0.724 nan 8.290 nan 0.000 0.536 179 S N 0.183 116.047 115.700 0.273 0.000 2.356 179 S HA -0.158 4.311 4.470 -0.000 0.000 0.223 179 S C 2.083 176.890 174.600 0.344 0.000 1.032 179 S CA 1.069 59.443 58.200 0.290 0.000 1.005 179 S CB -0.688 62.699 63.200 0.311 0.000 0.867 179 S HN 0.275 nan 8.310 nan 0.000 0.449 180 Y N 3.674 124.119 120.300 0.242 0.000 2.014 180 Y HA -0.039 4.511 4.550 -0.000 0.000 0.270 180 Y C -0.154 175.986 175.900 0.399 0.000 1.145 180 Y CA 1.584 59.897 58.100 0.355 0.000 1.106 180 Y CB -1.751 36.941 38.460 0.386 0.000 0.968 180 Y HN 0.271 nan 8.280 nan 0.000 0.484 181 P HA -0.206 nan 4.420 nan 0.000 0.216 181 P C 1.653 179.001 177.300 0.080 0.000 1.153 181 P CA 2.276 65.448 63.100 0.120 0.000 0.858 181 P CB -0.330 31.479 31.700 0.181 0.000 0.789 182 L N -2.417 118.904 121.223 0.163 0.000 2.240 182 L HA 0.066 4.405 4.340 -0.000 0.000 0.211 182 L C 2.513 179.487 176.870 0.174 0.000 1.106 182 L CA 1.322 56.255 54.840 0.156 0.000 0.793 182 L CB -1.604 40.533 42.059 0.130 0.000 0.927 182 L HN -0.174 nan 8.230 nan 0.000 0.446 183 Q N -0.732 119.172 119.800 0.172 0.000 1.994 183 Q HA -0.178 4.161 4.340 -0.000 0.000 0.198 183 Q C 2.172 178.268 176.000 0.159 0.000 0.976 183 Q CA 1.971 57.850 55.803 0.127 0.000 0.828 183 Q CB -0.583 28.193 28.738 0.064 0.000 0.894 183 Q HN 0.611 nan 8.270 nan 0.000 0.432 184 Y N 1.474 121.780 120.300 0.010 0.000 2.062 184 Y HA -0.376 4.174 4.550 -0.000 0.000 0.273 184 Y C 1.929 177.826 175.900 -0.004 0.000 1.206 184 Y CA 1.729 59.825 58.100 -0.006 0.000 1.125 184 Y CB -0.173 38.240 38.460 -0.079 0.000 0.951 184 Y HN 0.069 nan 8.280 nan 0.000 0.501 185 L N -0.121 121.284 121.223 0.302 0.000 2.012 185 L HA -0.311 4.029 4.340 -0.000 0.000 0.210 185 L C 2.593 179.506 176.870 0.072 0.000 1.073 185 L CA 1.812 56.738 54.840 0.144 0.000 0.748 185 L CB -0.813 41.314 42.059 0.113 0.000 0.891 185 L HN 0.360 nan 8.230 nan 0.000 0.431 186 Q N -1.168 118.752 119.800 0.199 0.000 2.152 186 Q HA -0.273 4.066 4.340 -0.000 0.000 0.206 186 Q C 2.116 178.167 176.000 0.087 0.000 0.985 186 Q CA 1.991 57.908 55.803 0.189 0.000 0.863 186 Q CB -0.290 28.575 28.738 0.211 0.000 0.904 186 Q HN 0.453 nan 8.270 nan 0.000 0.422 187 Y N 0.955 121.215 120.300 -0.066 0.000 2.133 187 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 187 Y C 2.207 178.005 175.900 -0.170 0.000 1.134 187 Y CA 1.438 59.449 58.100 -0.148 0.000 1.133 187 Y CB -0.457 37.849 38.460 -0.256 0.000 0.987 187 Y HN 0.014 nan 8.280 nan 0.000 0.502 188 V N -1.279 118.433 119.914 -0.337 0.000 2.759 188 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 188 V C 1.958 177.883 176.094 -0.282 0.000 1.080 188 V CA 1.941 64.015 62.300 -0.376 0.000 1.101 188 V CB -0.923 30.787 31.823 -0.189 0.000 0.698 188 V HN 0.438 nan 8.190 nan 0.000 0.477 189 L N 0.805 121.886 121.223 -0.237 0.000 2.354 189 L HA 0.418 4.758 4.340 -0.000 0.000 0.212 189 L C 2.000 178.768 176.870 -0.169 0.000 1.091 189 L CA 0.845 55.552 54.840 -0.220 0.000 0.828 189 L CB -0.652 41.211 42.059 -0.326 0.000 0.973 189 L HN 0.596 nan 8.230 nan 0.000 0.461 190 G N 1.336 110.041 108.800 -0.158 0.000 2.176 190 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 190 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 190 G C 0.015 174.899 174.900 -0.027 0.000 1.024 190 G CA 0.246 45.285 45.100 -0.102 0.000 0.755 190 G HN 0.387 nan 8.290 nan 0.000 0.507 191 K N -0.378 120.028 120.400 0.010 0.000 2.385 191 K HA 0.576 4.896 4.320 -0.000 0.000 0.248 191 K C -0.430 176.283 176.600 0.189 0.000 0.955 191 K CA -0.907 55.436 56.287 0.094 0.000 0.816 191 K CB 2.324 34.891 32.500 0.112 0.000 1.250 191 K HN 0.178 nan 8.250 nan 0.000 0.434 192 E N 2.504 122.804 120.200 0.167 0.000 2.231 192 E HA 0.207 4.557 4.350 -0.000 0.000 0.277 192 E C -0.583 176.091 176.600 0.123 0.000 0.999 192 E CA -0.641 55.842 56.400 0.138 0.000 0.827 192 E CB 0.899 30.638 29.700 0.066 0.000 1.101 192 E HN 0.443 nan 8.360 nan 0.000 0.393 193 I N 4.284 124.874 120.570 0.034 0.000 2.752 193 I HA -0.141 4.029 4.170 -0.000 0.000 0.286 193 I C 1.455 177.494 176.117 -0.130 0.000 1.180 193 I CA 0.743 61.926 61.300 -0.195 0.000 1.404 193 I CB 0.487 38.378 38.000 -0.181 0.000 1.389 193 I HN 0.704 nan 8.210 nan 0.000 0.549 194 Q N 5.057 124.762 119.800 -0.159 0.000 2.373 194 Q HA 0.150 4.489 4.340 -0.000 0.000 0.210 194 Q C -0.083 175.869 176.000 -0.080 0.000 0.913 194 Q CA 0.718 56.475 55.803 -0.077 0.000 0.911 194 Q CB 0.682 29.402 28.738 -0.030 0.000 1.040 194 Q HN 0.680 nan 8.270 nan 0.000 0.521 195 E N -0.958 119.171 120.200 -0.118 0.000 2.433 195 E HA 0.551 4.901 4.350 -0.000 0.000 0.278 195 E C -2.030 174.528 176.600 -0.071 0.000 0.976 195 E CA -0.727 55.629 56.400 -0.072 0.000 0.793 195 E CB 2.975 32.652 29.700 -0.039 0.000 1.311 195 E HN -0.076 nan 8.360 nan 0.000 0.460 196 V N 0.855 120.767 119.914 -0.003 0.000 2.915 196 V HA 0.548 4.668 4.120 -0.000 0.000 0.273 196 V C -1.962 174.234 176.094 0.170 0.000 1.538 196 V CA -0.018 62.332 62.300 0.083 0.000 0.946 196 V CB 1.788 33.680 31.823 0.116 0.000 1.183 196 V HN 0.882 nan 8.190 nan 0.000 0.446 197 T N 2.712 117.421 114.554 0.258 0.000 2.889 197 T HA 0.990 5.340 4.350 -0.000 0.000 0.315 197 T C -0.197 174.723 174.700 0.367 0.000 1.291 197 T CA -0.151 62.142 62.100 0.322 0.000 1.028 197 T CB 1.582 70.545 68.868 0.158 0.000 1.235 197 T HN 1.981 nan 8.240 nan 0.000 0.491 198 G N 0.241 109.316 108.800 0.459 0.000 2.554 198 G HA2 0.745 4.705 3.960 -0.000 0.000 0.306 198 G HA3 0.745 4.705 3.960 -0.000 0.000 0.306 198 G C -0.695 174.398 174.900 0.322 0.000 1.320 198 G CA -0.083 45.192 45.100 0.290 0.000 0.800 198 G HN 1.326 nan 8.290 nan 0.000 0.481 199 T N -3.056 111.616 114.554 0.196 0.000 2.807 199 T HA 0.987 5.337 4.350 -0.000 0.000 0.277 199 T C -0.102 174.611 174.700 0.021 0.000 1.006 199 T CA 0.074 62.260 62.100 0.144 0.000 1.006 199 T CB 1.775 70.689 68.868 0.078 0.000 1.274 199 T HN 2.495 nan 8.240 nan 0.000 0.569 200 A N 0.111 122.875 122.820 -0.093 0.000 2.549 200 A HA 0.625 4.944 4.320 -0.000 0.000 0.291 200 A C -0.738 176.743 177.584 -0.172 0.000 1.034 200 A CA -0.996 50.901 52.037 -0.234 0.000 0.655 200 A CB 0.557 19.089 19.000 -0.781 0.000 1.299 200 A HN 1.024 nan 8.150 nan 0.000 0.427 201 T N 1.524 116.013 114.554 -0.109 0.000 2.797 201 T HA 0.734 5.084 4.350 -0.000 0.000 0.279 201 T C -1.023 173.680 174.700 0.006 0.000 0.991 201 T CA -0.019 62.014 62.100 -0.111 0.000 0.979 201 T CB 0.488 69.340 68.868 -0.026 0.000 0.943 201 T HN 1.565 nan 8.240 nan 0.000 0.444 202 Y N 0.033 120.262 120.300 -0.117 0.000 2.393 202 Y HA 0.503 5.053 4.550 -0.000 0.000 0.320 202 Y C -0.797 175.091 175.900 -0.019 0.000 1.241 202 Y CA -1.360 56.706 58.100 -0.058 0.000 1.122 202 Y CB 0.834 39.227 38.460 -0.112 0.000 1.322 202 Y HN 0.628 nan 8.280 nan 0.000 0.441 203 Q N 2.064 121.939 119.800 0.125 0.000 2.318 203 Q HA 0.347 4.687 4.340 -0.000 0.000 0.222 203 Q C -0.556 175.556 176.000 0.187 0.000 1.003 203 Q CA -0.773 55.071 55.803 0.070 0.000 0.936 203 Q CB 1.299 30.054 28.738 0.028 0.000 1.204 203 Q HN 0.830 nan 8.270 nan 0.000 0.524 204 Q N -0.360 119.522 119.800 0.137 0.000 2.368 204 Q HA 0.347 4.687 4.340 -0.000 0.000 0.237 204 Q C 0.145 176.223 176.000 0.129 0.000 0.987 204 Q CA 1.396 57.297 55.803 0.164 0.000 0.896 204 Q CB 0.862 29.671 28.738 0.118 0.000 1.241 204 Q HN 0.877 nan 8.270 nan 0.000 0.485 205 G N 0.764 109.642 108.800 0.130 0.000 2.225 205 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.267 205 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.267 205 G C 0.014 174.984 174.900 0.116 0.000 1.024 205 G CA 0.652 45.814 45.100 0.105 0.000 0.784 205 G HN 0.903 nan 8.290 nan 0.000 0.507 206 A N -1.865 121.046 122.820 0.152 0.000 3.502 206 A HA 1.034 5.354 4.320 -0.000 0.000 0.264 206 A C 0.444 178.149 177.584 0.201 0.000 1.099 206 A CA 0.797 52.944 52.037 0.184 0.000 0.690 206 A CB 0.513 19.624 19.000 0.184 0.000 1.449 206 A HN 1.730 nan 8.150 nan 0.000 0.700 207 T N -1.237 113.461 114.554 0.240 0.000 2.804 207 T HA 0.606 4.955 4.350 -0.000 0.000 0.272 207 T C -1.172 173.662 174.700 0.224 0.000 0.986 207 T CA -0.062 62.148 62.100 0.183 0.000 0.999 207 T CB 1.146 69.962 68.868 -0.086 0.000 1.307 207 T HN 0.757 nan 8.240 nan 0.000 0.586 208 D N 0.336 120.825 120.400 0.148 0.000 2.274 208 D HA 0.214 4.854 4.640 -0.000 0.000 0.239 208 D C 1.018 177.441 176.300 0.205 0.000 1.104 208 D CA -0.543 53.512 54.000 0.092 0.000 0.840 208 D CB 1.768 42.411 40.800 -0.261 0.000 1.100 208 D HN 0.609 nan 8.370 nan 0.000 0.477 209 S N 1.954 117.821 115.700 0.278 0.000 2.481 209 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 209 S C 0.777 175.493 174.600 0.193 0.000 0.996 209 S CA 0.451 58.860 58.200 0.349 0.000 0.942 209 S CB -0.419 62.956 63.200 0.291 0.000 0.768 209 S HN 0.805 nan 8.310 nan 0.000 0.520 210 Q N -0.982 118.877 119.800 0.098 0.000 2.756 210 Q HA 0.570 4.910 4.340 -0.000 0.000 0.295 210 Q C -1.593 174.399 176.000 -0.014 0.000 0.903 210 Q CA -1.060 54.762 55.803 0.031 0.000 0.768 210 Q CB 1.115 29.911 28.738 0.096 0.000 1.472 210 Q HN 0.639 nan 8.270 nan 0.000 0.416 211 C N -0.141 119.167 119.300 0.013 0.000 3.307 211 C HA 0.783 5.243 4.460 -0.000 0.000 0.333 211 C C -1.684 173.416 174.990 0.182 0.000 1.291 211 C CA -0.636 58.387 59.018 0.008 0.000 1.273 211 C CB 1.697 29.366 27.740 -0.118 0.000 1.580 211 C HN 0.945 nan 8.230 nan 0.000 0.481 212 N N 1.852 120.650 118.700 0.165 0.000 2.519 212 N HA 0.534 5.274 4.740 -0.000 0.000 0.286 212 N C -1.867 173.709 175.510 0.110 0.000 1.079 212 N CA -0.208 52.973 53.050 0.218 0.000 0.878 212 N CB 1.318 39.906 38.487 0.167 0.000 1.375 212 N HN 0.711 nan 8.380 nan 0.000 0.514 213 L N 2.235 123.509 121.223 0.084 0.000 2.307 213 L HA 0.624 4.963 4.340 -0.000 0.000 0.282 213 L C 0.640 177.572 176.870 0.103 0.000 1.051 213 L CA -0.759 54.112 54.840 0.052 0.000 0.804 213 L CB 1.046 43.090 42.059 -0.024 0.000 1.197 213 L HN 0.578 nan 8.230 nan 0.000 0.431 214 A N 4.827 127.720 122.820 0.122 0.000 2.303 214 A HA 0.898 5.218 4.320 -0.000 0.000 0.317 214 A C -0.692 176.949 177.584 0.094 0.000 1.149 214 A CA -0.366 51.749 52.037 0.131 0.000 0.822 214 A CB 0.670 19.747 19.000 0.128 0.000 1.131 214 A HN 0.636 nan 8.150 nan 0.000 0.493 215 L N 0.615 121.887 121.223 0.081 0.000 2.415 215 L HA 0.647 4.987 4.340 -0.000 0.000 0.256 215 L C -0.285 176.553 176.870 -0.053 0.000 1.010 215 L CA -0.641 54.171 54.840 -0.047 0.000 0.826 215 L CB 2.428 44.404 42.059 -0.138 0.000 1.405 215 L HN 0.770 nan 8.230 nan 0.000 0.410 216 K N 0.946 121.212 120.400 -0.224 0.000 2.468 216 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 216 K C -1.757 174.637 176.600 -0.344 0.000 0.932 216 K CA -0.465 55.752 56.287 -0.116 0.000 0.794 216 K CB 1.869 34.352 32.500 -0.029 0.000 1.241 216 K HN 0.318 nan 8.250 nan 0.000 0.428 217 F N 0.511 120.491 119.950 0.049 0.000 2.585 217 F HA 0.431 4.957 4.527 -0.000 0.000 0.350 217 F C 1.324 177.142 175.800 0.029 0.000 1.074 217 F CA -0.501 57.520 58.000 0.035 0.000 1.032 217 F CB 1.245 40.262 39.000 0.029 0.000 1.330 217 F HN 0.693 nan 8.300 nan 0.000 0.495 218 A N -0.293 122.673 122.820 0.244 0.000 2.121 218 A HA -0.042 4.277 4.320 -0.000 0.000 0.218 218 A C 1.102 178.753 177.584 0.111 0.000 1.154 218 A CA 1.421 53.537 52.037 0.132 0.000 0.679 218 A CB -0.550 18.513 19.000 0.104 0.000 0.795 218 A HN 0.641 nan 8.150 nan 0.000 0.458 219 E N -1.417 118.866 120.200 0.137 0.000 2.989 219 E HA 0.404 4.754 4.350 -0.000 0.000 0.207 219 E C 0.631 177.284 176.600 0.090 0.000 0.989 219 E CA 0.415 56.868 56.400 0.089 0.000 1.186 219 E CB -0.239 29.494 29.700 0.055 0.000 1.141 219 E HN 0.576 nan 8.360 nan 0.000 0.454 220 G N 0.866 109.731 108.800 0.109 0.000 2.160 220 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 220 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 220 G C 0.333 175.312 174.900 0.131 0.000 1.008 220 G CA 0.672 45.834 45.100 0.102 0.000 0.724 220 G HN 0.485 nan 8.290 nan 0.000 0.514 221 T N -0.408 114.259 114.554 0.187 0.000 2.792 221 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 221 T C 0.514 175.448 174.700 0.390 0.000 0.990 221 T CA -0.868 61.363 62.100 0.218 0.000 0.960 221 T CB 1.379 70.291 68.868 0.073 0.000 0.939 221 T HN 0.443 nan 8.240 nan 0.000 0.439 222 L N 3.147 124.603 121.223 0.389 0.000 2.472 222 L HA 0.917 5.257 4.340 -0.000 0.000 0.256 222 L C 1.024 178.202 176.870 0.514 0.000 1.111 222 L CA -1.050 54.060 54.840 0.450 0.000 0.800 222 L CB 1.174 43.482 42.059 0.415 0.000 1.286 222 L HN 0.943 nan 8.230 nan 0.000 0.479 223 G N -0.166 108.883 108.800 0.416 0.000 2.601 223 G HA2 0.252 4.212 3.960 -0.000 0.000 0.291 223 G HA3 0.252 4.212 3.960 -0.000 0.000 0.291 223 G C -2.197 172.794 174.900 0.152 0.000 1.456 223 G CA -0.455 44.717 45.100 0.121 0.000 0.804 223 G HN 0.509 nan 8.290 nan 0.000 0.499 224 N N 0.234 118.923 118.700 -0.019 0.000 2.371 224 N HA 0.491 5.231 4.740 -0.000 0.000 0.291 224 N C -1.419 174.116 175.510 0.043 0.000 1.053 224 N CA -0.476 52.639 53.050 0.107 0.000 0.870 224 N CB 2.110 40.758 38.487 0.267 0.000 1.503 224 N HN 0.393 nan 8.380 nan 0.000 0.485 225 I N 3.385 124.010 120.570 0.092 0.000 2.436 225 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 225 I C -1.107 175.121 176.117 0.184 0.000 1.010 225 I CA -0.847 60.508 61.300 0.093 0.000 1.098 225 I CB 1.777 39.810 38.000 0.056 0.000 1.266 225 I HN 0.455 nan 8.210 nan 0.000 0.434 226 F N 8.073 128.028 119.950 0.009 0.000 2.496 226 F HA 0.590 5.117 4.527 -0.000 0.000 0.341 226 F C -1.244 174.558 175.800 0.004 0.000 1.134 226 F CA -0.711 57.294 58.000 0.008 0.000 0.968 226 F CB 0.914 39.924 39.000 0.018 0.000 1.205 226 F HN 0.180 nan 8.300 nan 0.000 0.436 227 I N 5.307 125.552 120.570 -0.541 0.000 2.441 227 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 227 I C -0.629 175.031 176.117 -0.761 0.000 0.994 227 I CA -0.512 60.465 61.300 -0.539 0.000 1.144 227 I CB 1.882 39.758 38.000 -0.207 0.000 1.314 227 I HN 0.664 nan 8.210 nan 0.000 0.445 228 N N 3.696 122.001 118.700 -0.657 0.000 2.494 228 N HA 0.820 5.560 4.740 -0.000 0.000 0.270 228 N C -1.706 173.683 175.510 -0.202 0.000 1.285 228 N CA -0.693 52.097 53.050 -0.432 0.000 0.812 228 N CB 2.101 40.272 38.487 -0.527 0.000 1.557 228 N HN 0.394 nan 8.380 nan 0.000 0.487 229 V N -0.410 119.455 119.914 -0.082 0.000 2.735 229 V HA 0.966 5.086 4.120 -0.000 0.000 0.310 229 V C 0.897 176.984 176.094 -0.012 0.000 1.061 229 V CA 0.286 62.546 62.300 -0.067 0.000 0.913 229 V CB 0.791 32.525 31.823 -0.148 0.000 1.005 229 V HN 1.120 nan 8.190 nan 0.000 0.428 230 G N 3.035 111.832 108.800 -0.006 0.000 2.349 230 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.213 230 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.213 230 G C 0.016 174.933 174.900 0.028 0.000 1.044 230 G CA 0.003 45.114 45.100 0.019 0.000 0.633 230 G HN 0.909 nan 8.290 nan 0.000 0.506 231 L N 0.411 121.655 121.223 0.035 0.000 2.456 231 L HA 0.517 4.857 4.340 -0.000 0.000 0.257 231 L C 1.244 178.132 176.870 0.031 0.000 1.162 231 L CA -0.155 54.714 54.840 0.048 0.000 0.808 231 L CB 0.912 43.024 42.059 0.088 0.000 1.136 231 L HN 0.112 nan 8.230 nan 0.000 0.466 232 K N 1.779 122.199 120.400 0.034 0.000 2.537 232 K HA 0.292 4.612 4.320 -0.000 0.000 0.206 232 K C 0.055 176.673 176.600 0.030 0.000 1.041 232 K CA -0.214 56.090 56.287 0.028 0.000 1.090 232 K CB 0.306 32.819 32.500 0.022 0.000 0.833 232 K HN 0.480 nan 8.250 nan 0.000 0.493 233 I N -0.983 119.610 120.570 0.039 0.000 2.823 233 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 233 I C -2.336 173.802 176.117 0.034 0.000 1.091 233 I CA -2.112 59.213 61.300 0.042 0.000 1.365 233 I CB 0.096 38.137 38.000 0.069 0.000 1.427 233 I HN -0.191 nan 8.210 nan 0.000 0.583 234 P HA 0.182 nan 4.420 nan 0.000 0.272 234 P C -1.107 176.215 177.300 0.037 0.000 1.230 234 P CA -0.292 62.823 63.100 0.025 0.000 0.788 234 P CB 0.698 32.404 31.700 0.010 0.000 0.949 235 S N 1.319 117.042 115.700 0.038 0.000 2.420 235 S HA 0.373 4.843 4.470 -0.000 0.000 0.313 235 S C -0.089 174.540 174.600 0.048 0.000 1.079 235 S CA -0.565 57.681 58.200 0.077 0.000 1.104 235 S CB 0.065 63.377 63.200 0.186 0.000 0.969 235 S HN 0.519 nan 8.310 nan 0.000 0.471 239 I N 1.942 122.465 120.570 -0.078 0.000 2.377 239 I HA 0.526 4.696 4.170 -0.000 0.000 0.293 239 I C -0.015 176.102 176.117 -0.000 0.000 0.987 239 I CA -0.809 60.453 61.300 -0.064 0.000 1.185 239 I CB 1.148 39.131 38.000 -0.028 0.000 1.341 239 I HN 0.741 nan 8.210 nan 0.000 0.455 240 C N 5.074 124.402 119.300 0.047 0.000 2.322 240 C HA 0.781 5.240 4.460 -0.000 0.000 0.324 240 C C 0.770 175.808 174.990 0.079 0.000 1.249 240 C CA -0.581 58.493 59.018 0.094 0.000 1.453 240 C CB 0.630 28.499 27.740 0.214 0.000 2.145 240 C HN 0.990 nan 8.230 nan 0.000 0.466 241 G N 1.354 110.183 108.800 0.049 0.000 2.597 241 G HA2 0.539 4.499 3.960 -0.000 0.000 0.317 241 G HA3 0.539 4.499 3.960 -0.000 0.000 0.317 241 G C 0.852 175.773 174.900 0.035 0.000 1.230 241 G CA 0.192 45.319 45.100 0.045 0.000 0.996 241 G HN 0.703 nan 8.290 nan 0.000 0.490 242 T N -2.631 111.943 114.554 0.033 0.000 3.051 242 T HA 0.049 4.399 4.350 -0.000 0.000 0.269 242 T C 1.285 175.995 174.700 0.017 0.000 1.127 242 T CA 1.130 63.244 62.100 0.023 0.000 1.107 242 T CB -0.043 68.838 68.868 0.023 0.000 0.898 242 T HN 0.475 nan 8.240 nan 0.000 0.517 243 K N -0.197 120.216 120.400 0.023 0.000 2.517 243 K HA 0.460 4.780 4.320 -0.000 0.000 0.210 243 K C 0.647 177.245 176.600 -0.002 0.000 1.166 243 K CA -0.104 56.195 56.287 0.020 0.000 1.030 243 K CB 1.733 34.260 32.500 0.045 0.000 0.974 243 K HN 0.392 nan 8.250 nan 0.000 0.585 244 G N 0.749 109.539 108.800 -0.016 0.000 2.495 244 G HA2 0.294 4.254 3.960 -0.000 0.000 0.294 244 G HA3 0.294 4.254 3.960 -0.000 0.000 0.294 244 G C -2.164 172.677 174.900 -0.098 0.000 1.397 244 G CA -0.417 44.614 45.100 -0.114 0.000 0.790 244 G HN -0.031 nan 8.290 nan 0.000 0.486 245 Q N -0.997 118.674 119.800 -0.215 0.000 2.462 245 Q HA 0.733 5.073 4.340 -0.000 0.000 0.285 245 Q C -1.842 174.076 176.000 -0.138 0.000 1.035 245 Q CA -0.846 54.887 55.803 -0.117 0.000 0.799 245 Q CB 2.557 31.237 28.738 -0.096 0.000 1.452 245 Q HN 0.579 nan 8.270 nan 0.000 0.404 246 I N 1.821 122.359 120.570 -0.054 0.000 2.619 246 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 246 I C -1.081 175.012 176.117 -0.040 0.000 1.100 246 I CA -1.051 60.208 61.300 -0.069 0.000 1.043 246 I CB 2.429 40.418 38.000 -0.018 0.000 1.239 246 I HN 0.349 nan 8.210 nan 0.000 0.420 247 V N 6.437 126.342 119.914 -0.015 0.000 2.540 247 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 247 V C -0.644 175.495 176.094 0.074 0.000 1.035 247 V CA -0.479 61.839 62.300 0.031 0.000 0.873 247 V CB 2.067 33.919 31.823 0.048 0.000 0.992 247 V HN 0.399 nan 8.190 nan 0.000 0.428 248 I N 7.395 127.993 120.570 0.047 0.000 2.382 248 I HA 0.432 4.601 4.170 -0.000 0.000 0.285 248 I C -2.306 173.839 176.117 0.046 0.000 1.007 248 I CA -2.063 59.273 61.300 0.060 0.000 1.142 248 I CB 1.855 39.898 38.000 0.072 0.000 1.289 248 I HN 0.418 nan 8.210 nan 0.000 0.453 249 P HA 0.142 nan 4.420 nan 0.000 0.280 249 P C -0.605 176.564 177.300 -0.220 0.000 1.244 249 P CA -0.190 62.889 63.100 -0.035 0.000 0.784 249 P CB 0.604 32.329 31.700 0.043 0.000 0.913 250 N N 2.070 120.505 118.700 -0.441 0.000 2.689 250 N HA -0.232 4.508 4.740 -0.000 0.000 0.263 250 N C 0.829 175.626 175.510 -1.188 0.000 0.987 250 N CA 0.678 53.008 53.050 -1.200 0.000 0.782 250 N CB -1.689 36.250 38.487 -0.914 0.000 0.903 250 N HN 0.582 nan 8.380 nan 0.000 0.547 251 F N -0.862 118.688 119.950 -0.667 0.000 2.323 251 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 251 F C 1.763 177.542 175.800 -0.035 0.000 1.060 251 F CA 1.024 58.855 58.000 -0.283 0.000 1.398 251 F CB -0.912 37.882 39.000 -0.344 0.000 1.075 251 F HN 0.423 nan 8.300 nan 0.000 0.540 252 W N 2.376 123.441 121.300 -0.391 0.000 3.003 252 W HA 0.272 4.932 4.660 -0.000 0.000 0.257 252 W C 1.209 177.748 176.519 0.033 0.000 1.308 252 W CA 0.410 57.709 57.345 -0.077 0.000 1.529 252 W CB -0.621 28.698 29.460 -0.234 0.000 1.115 252 W HN 0.206 nan 8.180 nan 0.000 0.659 253 K N -0.071 120.111 120.400 -0.364 0.000 2.609 253 K HA 0.194 4.513 4.320 -0.000 0.000 0.195 253 K C 0.197 176.711 176.600 -0.143 0.000 1.144 253 K CA -0.223 55.981 56.287 -0.139 0.000 1.084 253 K CB -0.043 32.402 32.500 -0.091 0.000 0.877 253 K HN -0.126 nan 8.250 nan 0.000 0.540 254 T N 1.665 116.118 114.554 -0.168 0.000 2.900 254 T HA 0.031 4.381 4.350 -0.000 0.000 0.307 254 T C 0.423 175.113 174.700 -0.016 0.000 1.065 254 T CA 0.435 62.476 62.100 -0.097 0.000 1.105 254 T CB 0.759 69.584 68.868 -0.072 0.000 0.979 254 T HN 0.470 nan 8.240 nan 0.000 0.544 255 D N 0.784 121.178 120.400 -0.010 0.000 2.498 255 D HA 0.124 4.764 4.640 -0.000 0.000 0.223 255 D C 0.730 177.032 176.300 0.004 0.000 1.125 255 D CA -0.144 53.864 54.000 0.013 0.000 0.835 255 D CB -0.738 40.078 40.800 0.026 0.000 1.086 255 D HN 0.581 nan 8.370 nan 0.000 0.510 256 C N -0.541 118.744 119.300 -0.026 0.000 3.154 256 C HA 1.007 5.467 4.460 -0.000 0.000 0.312 256 C C -0.683 174.214 174.990 -0.154 0.000 1.349 256 C CA -0.541 58.423 59.018 -0.090 0.000 1.518 256 C CB 1.458 29.104 27.740 -0.157 0.000 1.934 256 C HN 0.433 nan 8.230 nan 0.000 0.462 257 A N 0.151 122.773 122.820 -0.330 0.000 2.610 257 A HA 0.818 5.138 4.320 -0.000 0.000 0.291 257 A C -2.178 174.911 177.584 -0.826 0.000 1.086 257 A CA -0.519 51.284 52.037 -0.390 0.000 0.677 257 A CB 0.838 19.802 19.000 -0.061 0.000 1.278 257 A HN 1.003 nan 8.150 nan 0.000 0.414 258 Y N -0.088 120.059 120.300 -0.254 0.000 2.328 258 Y HA 0.542 5.091 4.550 -0.000 0.000 0.336 258 Y C -0.633 175.029 175.900 -0.397 0.000 0.960 258 Y CA -0.307 57.611 58.100 -0.302 0.000 1.134 258 Y CB 1.705 40.064 38.460 -0.169 0.000 1.166 258 Y HN 0.683 nan 8.280 nan 0.000 0.464 259 Y N 2.555 122.511 120.300 -0.573 0.000 2.335 259 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 259 Y C -0.614 175.160 175.900 -0.210 0.000 0.977 259 Y CA -0.544 57.250 58.100 -0.510 0.000 1.114 259 Y CB 1.287 39.273 38.460 -0.791 0.000 1.182 259 Y HN 0.591 nan 8.280 nan 0.000 0.463 260 T N 6.675 120.795 114.554 -0.724 0.000 2.807 260 T HA 0.246 4.596 4.350 -0.000 0.000 0.279 260 T C -0.832 173.383 174.700 -0.808 0.000 0.993 260 T CA -0.827 60.943 62.100 -0.550 0.000 0.970 260 T CB 0.835 69.532 68.868 -0.286 0.000 0.950 260 T HN 0.729 nan 8.240 nan 0.000 0.441 261 D N 1.750 121.850 120.400 -0.501 0.000 2.506 261 D HA 0.440 5.080 4.640 -0.000 0.000 0.272 261 D C 1.299 177.505 176.300 -0.157 0.000 1.214 261 D CA -0.852 52.961 54.000 -0.312 0.000 1.067 261 D CB 0.295 41.068 40.800 -0.044 0.000 1.117 261 D HN 0.427 nan 8.370 nan 0.000 0.578 262 A N -1.080 121.701 122.820 -0.065 0.000 2.168 262 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 262 A C 1.876 179.442 177.584 -0.030 0.000 1.152 262 A CA 1.098 53.112 52.037 -0.037 0.000 0.716 262 A CB -0.559 18.438 19.000 -0.004 0.000 0.794 262 A HN 0.382 nan 8.150 nan 0.000 0.465 263 Q N -2.091 117.692 119.800 -0.027 0.000 2.391 263 Q HA 0.291 4.630 4.340 -0.000 0.000 0.211 263 Q C 1.313 177.298 176.000 -0.025 0.000 0.908 263 Q CA 1.206 56.999 55.803 -0.017 0.000 0.920 263 Q CB 0.540 29.278 28.738 0.001 0.000 1.056 263 Q HN 0.791 nan 8.270 nan 0.000 0.523 264 G N -0.542 108.232 108.800 -0.043 0.000 2.480 264 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.193 264 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.193 264 G C -0.251 174.622 174.900 -0.045 0.000 1.004 264 G CA -0.372 44.702 45.100 -0.044 0.000 0.696 264 G HN 0.231 nan 8.290 nan 0.000 0.478 265 N N 1.906 120.587 118.700 -0.032 0.000 2.438 265 N HA 0.397 5.136 4.740 -0.000 0.000 0.267 265 N C -0.208 175.280 175.510 -0.036 0.000 1.222 265 N CA 1.049 54.091 53.050 -0.014 0.000 0.930 265 N CB 1.438 39.938 38.487 0.022 0.000 1.083 265 N HN 0.387 nan 8.380 nan 0.000 0.476 266 T N 0.612 115.152 114.554 -0.024 0.000 2.797 266 T HA 0.545 4.895 4.350 -0.000 0.000 0.279 266 T C -0.115 174.609 174.700 0.041 0.000 0.991 266 T CA -0.734 61.348 62.100 -0.029 0.000 0.979 266 T CB 0.503 69.342 68.868 -0.047 0.000 0.943 266 T HN 0.257 nan 8.240 nan 0.000 0.444 267 V N 2.324 122.277 119.914 0.066 0.000 3.046 267 V HA 0.760 4.880 4.120 -0.000 0.000 0.316 267 V C -0.469 175.636 176.094 0.019 0.000 1.104 267 V CA -1.312 61.041 62.300 0.089 0.000 1.006 267 V CB 1.757 33.670 31.823 0.150 0.000 1.058 267 V HN 1.022 nan 8.190 nan 0.000 0.440 268 K N 1.908 122.328 120.400 0.034 0.000 2.235 268 K HA 0.417 4.737 4.320 -0.000 0.000 0.266 268 K C -1.618 174.988 176.600 0.010 0.000 0.980 268 K CA -0.550 55.663 56.287 -0.124 0.000 0.849 268 K CB 1.153 33.633 32.500 -0.033 0.000 1.098 268 K HN 0.762 nan 8.250 nan 0.000 0.445 269 W N 2.281 123.465 121.300 -0.193 0.000 2.361 269 W HA 0.304 4.964 4.660 -0.000 0.000 0.309 269 W C -0.144 176.284 176.519 -0.152 0.000 1.122 269 W CA -0.996 56.268 57.345 -0.134 0.000 1.208 269 W CB 1.431 30.820 29.460 -0.119 0.000 1.246 269 W HN 0.486 nan 8.180 nan 0.000 0.490 270 S N 2.847 118.614 115.700 0.112 0.000 2.539 270 S HA 0.230 4.700 4.470 -0.000 0.000 0.235 270 S C -0.926 173.692 174.600 0.029 0.000 1.326 270 S CA -0.366 57.859 58.200 0.041 0.000 1.183 270 S CB 0.065 63.280 63.200 0.025 0.000 1.073 270 S HN 0.324 nan 8.310 nan 0.000 0.480 271 E N 2.985 123.199 120.200 0.023 0.000 2.134 271 E HA 0.409 4.758 4.350 -0.000 0.000 0.278 271 E C -0.222 176.400 176.600 0.037 0.000 0.959 271 E CA -0.398 56.010 56.400 0.014 0.000 0.783 271 E CB 0.970 30.660 29.700 -0.016 0.000 1.095 271 E HN 0.556 nan 8.360 nan 0.000 0.399 272 Q N 2.235 122.065 119.800 0.050 0.000 2.394 272 Q HA 0.362 4.702 4.340 -0.000 0.000 0.248 272 Q C -0.749 175.313 176.000 0.103 0.000 0.992 272 Q CA 0.275 56.117 55.803 0.065 0.000 0.888 272 Q CB 0.440 29.209 28.738 0.051 0.000 1.257 272 Q HN 0.562 nan 8.270 nan 0.000 0.462 273 F N 2.217 122.219 119.950 0.087 0.000 2.506 273 F HA 0.214 4.741 4.527 -0.000 0.000 0.369 273 F C 1.103 176.952 175.800 0.083 0.000 1.114 273 F CA 0.494 58.554 58.000 0.099 0.000 1.121 273 F CB -0.300 38.741 39.000 0.068 0.000 1.104 273 F HN 0.805 nan 8.300 nan 0.000 0.564 274 T N 0.857 115.467 114.554 0.095 0.000 2.967 274 T HA 0.360 4.710 4.350 -0.000 0.000 0.238 274 T C 0.892 175.580 174.700 -0.019 0.000 1.024 274 T CA 1.282 63.387 62.100 0.008 0.000 1.234 274 T CB -0.140 68.678 68.868 -0.084 0.000 0.931 274 T HN 1.285 nan 8.240 nan 0.000 0.417 275 S N -0.808 114.861 115.700 -0.051 0.000 2.547 275 S HA 0.359 4.829 4.470 -0.000 0.000 0.270 275 S C 0.156 174.770 174.600 0.022 0.000 1.150 275 S CA -0.095 58.096 58.200 -0.015 0.000 0.850 275 S CB 1.663 64.821 63.200 -0.070 0.000 1.118 275 S HN 0.572 nan 8.310 nan 0.000 0.461 276 E N 1.961 122.221 120.200 0.101 0.000 2.216 276 E HA 0.036 4.386 4.350 -0.000 0.000 0.192 276 E C 0.503 177.150 176.600 0.077 0.000 0.973 276 E CA 0.599 57.066 56.400 0.111 0.000 0.851 276 E CB -0.158 29.564 29.700 0.037 0.000 0.804 276 E HN 0.685 nan 8.360 nan 0.000 0.477 277 F N 1.163 121.168 119.950 0.091 0.000 2.416 277 F HA -0.005 4.522 4.527 -0.000 0.000 0.296 277 F C 2.623 178.394 175.800 -0.050 0.000 1.099 277 F CA 1.293 59.333 58.000 0.066 0.000 1.427 277 F CB -0.377 38.635 39.000 0.019 0.000 1.079 277 F HN 0.059 nan 8.300 nan 0.000 0.536 278 T N -0.791 113.763 114.554 0.001 0.000 2.760 278 T HA -0.289 4.061 4.350 -0.000 0.000 0.269 278 T C 1.853 176.436 174.700 -0.194 0.000 1.047 278 T CA 2.016 63.996 62.100 -0.200 0.000 1.139 278 T CB -0.371 68.273 68.868 -0.373 0.000 0.855 278 T HN 0.268 nan 8.240 nan 0.000 0.471 279 Y N 1.508 121.845 120.300 0.060 0.000 2.184 279 Y HA 0.046 4.596 4.550 -0.000 0.000 0.290 279 Y C 2.585 178.478 175.900 -0.011 0.000 1.129 279 Y CA 1.429 59.563 58.100 0.058 0.000 1.144 279 Y CB -0.603 37.932 38.460 0.125 0.000 0.995 279 Y HN 0.536 nan 8.280 nan 0.000 0.513 280 E N 0.408 120.717 120.200 0.182 0.000 2.107 280 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 280 E C 1.963 178.512 176.600 -0.085 0.000 0.982 280 E CA 1.432 57.783 56.400 -0.082 0.000 0.809 280 E CB -0.640 29.205 29.700 0.241 0.000 0.756 280 E HN 0.479 nan 8.360 nan 0.000 0.459 281 I N 1.805 122.376 120.570 0.001 0.000 2.163 281 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 281 I C 2.216 178.300 176.117 -0.056 0.000 1.085 281 I CA 1.828 63.093 61.300 -0.058 0.000 1.347 281 I CB -0.483 37.392 38.000 -0.209 0.000 1.044 281 I HN 0.246 nan 8.210 nan 0.000 0.408 282 N N -0.619 118.044 118.700 -0.062 0.000 2.069 282 N HA -0.291 4.449 4.740 -0.000 0.000 0.191 282 N C 1.933 177.398 175.510 -0.075 0.000 1.031 282 N CA 1.422 54.441 53.050 -0.051 0.000 0.852 282 N CB -0.274 38.203 38.487 -0.016 0.000 1.018 282 N HN 0.372 nan 8.380 nan 0.000 0.423 283 H N 0.884 119.813 119.070 -0.234 0.000 2.289 283 H HA -0.094 4.462 4.556 -0.000 0.000 0.296 283 H C 1.900 177.088 175.328 -0.235 0.000 1.091 283 H CA 1.746 57.602 56.048 -0.318 0.000 1.274 283 H CB -0.406 28.853 29.762 -0.838 0.000 1.364 283 H HN -0.039 nan 8.280 nan 0.000 0.490 284 V N 1.124 120.922 119.914 -0.192 0.000 2.255 284 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 284 V C 2.276 178.198 176.094 -0.287 0.000 1.051 284 V CA 2.084 64.268 62.300 -0.194 0.000 1.018 284 V CB -0.623 31.233 31.823 0.055 0.000 0.641 284 V HN 0.575 nan 8.190 nan 0.000 0.445 285 N N 0.052 118.671 118.700 -0.135 0.000 2.021 285 N HA -0.249 4.491 4.740 -0.000 0.000 0.198 285 N C 1.918 177.306 175.510 -0.204 0.000 1.041 285 N CA 1.801 54.776 53.050 -0.125 0.000 0.862 285 N CB -0.522 37.938 38.487 -0.046 0.000 1.048 285 N HN 0.556 nan 8.380 nan 0.000 0.427 286 Q N 0.086 119.761 119.800 -0.209 0.000 2.112 286 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 286 Q C 2.338 178.177 176.000 -0.269 0.000 0.987 286 Q CA 1.171 56.849 55.803 -0.209 0.000 0.858 286 Q CB -0.268 28.357 28.738 -0.188 0.000 0.905 286 Q HN 0.475 nan 8.270 nan 0.000 0.420 287 C N 0.230 119.284 119.300 -0.410 0.000 2.429 287 C HA -0.133 4.326 4.460 -0.000 0.000 0.277 287 C C 2.702 177.468 174.990 -0.373 0.000 1.262 287 C CA 0.502 59.275 59.018 -0.408 0.000 1.733 287 C CB -1.089 26.320 27.740 -0.552 0.000 2.010 287 C HN 0.463 nan 8.230 nan 0.000 0.483 288 L N 0.270 121.225 121.223 -0.446 0.000 2.017 288 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 288 L C 2.907 179.666 176.870 -0.185 0.000 1.073 288 L CA 1.387 56.029 54.840 -0.330 0.000 0.745 288 L CB -0.913 40.958 42.059 -0.315 0.000 0.894 288 L HN 0.397 nan 8.230 nan 0.000 0.432 289 Q N 0.159 119.862 119.800 -0.162 0.000 2.152 289 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 289 Q C 1.059 177.009 176.000 -0.084 0.000 0.985 289 Q CA 1.414 57.153 55.803 -0.107 0.000 0.863 289 Q CB -0.482 28.199 28.738 -0.094 0.000 0.904 289 Q HN 0.572 nan 8.270 nan 0.000 0.422 290 D N 1.481 121.825 120.400 -0.093 0.000 2.323 290 D HA -0.022 4.618 4.640 -0.000 0.000 0.239 290 D C -0.005 176.271 176.300 -0.041 0.000 1.129 290 D CA 0.097 54.062 54.000 -0.059 0.000 0.865 290 D CB -0.298 40.468 40.800 -0.056 0.000 0.913 290 D HN 0.243 nan 8.370 nan 0.000 0.517 291 K N -0.042 120.328 120.400 -0.050 0.000 3.777 291 K HA -0.297 4.023 4.320 -0.000 0.000 0.276 291 K C -0.480 176.129 176.600 0.014 0.000 0.877 291 K CA 0.746 57.020 56.287 -0.021 0.000 0.724 291 K CB -1.676 30.820 32.500 -0.008 0.000 1.589 291 K HN 0.019 nan 8.250 nan 0.000 0.444 292 K N 1.362 121.774 120.400 0.021 0.000 2.270 292 K HA 0.404 4.724 4.320 -0.000 0.000 0.255 292 K C 1.108 177.855 176.600 0.245 0.000 0.936 292 K CA -0.816 55.532 56.287 0.102 0.000 0.809 292 K CB 1.274 33.826 32.500 0.086 0.000 1.131 292 K HN 0.297 nan 8.250 nan 0.000 0.427 293 L N 1.248 122.618 121.223 0.245 0.000 2.240 293 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 293 L C 0.498 177.563 176.870 0.324 0.000 1.106 293 L CA 0.930 55.941 54.840 0.286 0.000 0.793 293 L CB 0.090 42.251 42.059 0.171 0.000 0.927 293 L HN 0.841 nan 8.230 nan 0.000 0.446 294 T N -5.346 109.400 114.554 0.320 0.000 2.883 294 T HA 0.325 4.675 4.350 -0.000 0.000 0.296 294 T C -0.440 174.494 174.700 0.390 0.000 1.117 294 T CA -0.663 61.584 62.100 0.245 0.000 1.006 294 T CB 2.062 71.023 68.868 0.155 0.000 1.191 294 T HN -0.138 nan 8.240 nan 0.000 0.508 295 S N 1.584 117.514 115.700 0.383 0.000 2.537 295 S HA 0.425 4.895 4.470 -0.000 0.000 0.275 295 S C -1.322 173.459 174.600 0.302 0.000 1.272 295 S CA -1.817 56.655 58.200 0.454 0.000 1.050 295 S CB 0.654 64.203 63.200 0.580 0.000 0.961 295 S HN 0.656 nan 8.310 nan 0.000 0.496 296 P HA 0.046 nan 4.420 nan 0.000 0.229 296 P C 0.343 177.745 177.300 0.170 0.000 1.160 296 P CA 0.332 63.556 63.100 0.205 0.000 0.777 296 P CB 0.076 31.899 31.700 0.204 0.000 0.814 300 K N 0.392 120.600 120.400 -0.320 0.000 2.001 300 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 300 K C 1.718 177.960 176.600 -0.596 0.000 1.048 300 K CA 2.077 57.856 56.287 -0.846 0.000 0.932 300 K CB -0.338 31.612 32.500 -0.917 0.000 0.715 300 K HN 0.638 nan 8.250 nan 0.000 0.437 301 E N 0.952 120.950 120.200 -0.337 0.000 2.110 301 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 301 E C 1.780 178.287 176.600 -0.155 0.000 0.988 301 E CA 1.009 57.281 56.400 -0.213 0.000 0.804 301 E CB -0.196 29.427 29.700 -0.129 0.000 0.745 301 E HN 0.220 nan 8.360 nan 0.000 0.458 302 L N 0.445 121.590 121.223 -0.129 0.000 2.093 302 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 302 L C 1.897 178.713 176.870 -0.091 0.000 1.085 302 L CA 1.928 56.724 54.840 -0.074 0.000 0.755 302 L CB -0.859 41.173 42.059 -0.045 0.000 0.904 302 L HN 0.093 nan 8.230 nan 0.000 0.435 303 T N 0.051 114.507 114.554 -0.163 0.000 2.737 303 T HA -0.073 4.276 4.350 -0.000 0.000 0.265 303 T C 1.967 176.553 174.700 -0.191 0.000 1.038 303 T CA 1.451 63.426 62.100 -0.208 0.000 1.144 303 T CB -0.106 68.550 68.868 -0.354 0.000 0.866 303 T HN 0.139 nan 8.240 nan 0.000 0.434 304 I N 2.004 122.450 120.570 -0.207 0.000 2.090 304 I HA -0.130 4.039 4.170 -0.000 0.000 0.236 304 I C 3.042 179.131 176.117 -0.046 0.000 1.064 304 I CA 1.380 62.618 61.300 -0.104 0.000 1.324 304 I CB -1.819 36.106 38.000 -0.125 0.000 1.044 304 I HN 0.184 nan 8.210 nan 0.000 0.399 305 A N 1.169 123.953 122.820 -0.060 0.000 1.954 305 A HA -0.336 3.984 4.320 -0.000 0.000 0.222 305 A C 2.454 180.043 177.584 0.009 0.000 1.199 305 A CA 3.598 55.619 52.037 -0.027 0.000 0.657 305 A CB -1.452 17.530 19.000 -0.030 0.000 0.823 305 A HN 0.640 nan 8.150 nan 0.000 0.463 306 T N -2.730 111.836 114.554 0.020 0.000 2.643 306 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 306 T C 1.690 176.452 174.700 0.102 0.000 1.045 306 T CA 1.570 63.712 62.100 0.070 0.000 1.155 306 T CB -1.067 67.852 68.868 0.085 0.000 0.863 306 T HN 0.121 nan 8.240 nan 0.000 0.420 307 V N 2.055 122.031 119.914 0.105 0.000 2.392 307 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 307 V C 2.828 178.986 176.094 0.106 0.000 1.059 307 V CA 2.196 64.581 62.300 0.141 0.000 1.051 307 V CB -0.819 31.102 31.823 0.163 0.000 0.658 307 V HN 0.510 nan 8.190 nan 0.000 0.455 308 K N 0.360 120.797 120.400 0.061 0.000 1.991 308 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 308 K C 1.890 178.501 176.600 0.019 0.000 1.049 308 K CA 2.035 58.337 56.287 0.025 0.000 0.932 308 K CB -0.411 32.089 32.500 -0.001 0.000 0.717 308 K HN 0.427 nan 8.250 nan 0.000 0.441 309 I N 0.214 120.808 120.570 0.039 0.000 2.127 309 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 309 I C 2.122 178.332 176.117 0.155 0.000 1.075 309 I CA 1.262 62.598 61.300 0.061 0.000 1.334 309 I CB -0.423 37.650 38.000 0.121 0.000 1.040 309 I HN 0.012 nan 8.210 nan 0.000 0.405 310 V N 0.627 120.656 119.914 0.192 0.000 2.380 310 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 310 V C 2.464 178.676 176.094 0.197 0.000 1.063 310 V CA 1.810 64.248 62.300 0.230 0.000 1.055 310 V CB -0.680 31.314 31.823 0.284 0.000 0.657 310 V HN 0.422 nan 8.190 nan 0.000 0.455 311 E N 0.465 120.751 120.200 0.144 0.000 2.158 311 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 311 E C 2.512 179.088 176.600 -0.041 0.000 0.982 311 E CA 1.361 57.822 56.400 0.100 0.000 0.823 311 E CB -0.403 29.348 29.700 0.083 0.000 0.766 311 E HN 0.771 nan 8.360 nan 0.000 0.468 312 S N -0.101 115.525 115.700 -0.124 0.000 2.447 312 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 312 S C 1.908 176.223 174.600 -0.474 0.000 1.006 312 S CA 0.486 58.524 58.200 -0.269 0.000 0.957 312 S CB -0.386 62.623 63.200 -0.318 0.000 0.773 312 S HN 0.048 nan 8.310 nan 0.000 0.507 313 F N 0.824 120.461 119.950 -0.521 0.000 2.118 313 F HA 0.203 4.730 4.527 -0.000 0.000 0.293 313 F C 2.232 177.079 175.800 -1.587 0.000 1.102 313 F CA 0.718 58.043 58.000 -1.125 0.000 1.247 313 F CB -0.874 37.411 39.000 -1.193 0.000 1.017 313 F HN 0.122 nan 8.300 nan 0.000 0.475 314 Y N -0.086 119.756 120.300 -0.763 0.000 2.333 314 Y HA -0.237 4.313 4.550 -0.000 0.000 0.290 314 Y C 2.458 178.187 175.900 -0.286 0.000 1.144 314 Y CA 1.283 59.113 58.100 -0.451 0.000 1.228 314 Y CB -0.666 37.646 38.460 -0.246 0.000 0.985 314 Y HN 0.075 nan 8.280 nan 0.000 0.542 315 Q N 0.253 119.961 119.800 -0.153 0.000 1.990 315 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 315 Q C 2.287 178.199 176.000 -0.146 0.000 0.980 315 Q CA 1.897 57.636 55.803 -0.106 0.000 0.832 315 Q CB -0.327 28.340 28.738 -0.120 0.000 0.897 315 Q HN 0.526 nan 8.270 nan 0.000 0.427 316 E N -1.139 118.882 120.200 -0.299 0.000 2.147 316 E HA -0.229 4.120 4.350 -0.000 0.000 0.199 316 E C 1.112 177.692 176.600 -0.033 0.000 1.005 316 E CA 1.532 57.789 56.400 -0.238 0.000 0.810 316 E CB -0.026 29.432 29.700 -0.404 0.000 0.736 316 E HN 0.419 nan 8.360 nan 0.000 0.460 317 W N -1.214 120.032 121.300 -0.091 0.000 2.587 317 W HA 0.062 4.722 4.660 -0.000 0.000 0.307 317 W C 2.654 179.080 176.519 -0.155 0.000 1.138 317 W CA 0.635 57.835 57.345 -0.242 0.000 1.450 317 W CB -1.425 27.607 29.460 -0.714 0.000 1.149 317 W HN 0.096 nan 8.180 nan 0.000 0.512 318 F N 1.242 121.276 119.950 0.139 0.000 2.546 318 F HA 0.022 4.548 4.527 -0.000 0.000 0.298 318 F C 0.481 176.342 175.800 0.102 0.000 1.120 318 F CA 1.144 59.217 58.000 0.122 0.000 1.456 318 F CB -0.813 38.266 39.000 0.132 0.000 1.088 318 F HN -0.205 nan 8.300 nan 0.000 0.572 319 D N -1.467 118.981 120.400 0.080 0.000 2.414 319 D HA 0.550 5.189 4.640 -0.000 0.000 0.241 319 D C -0.700 175.638 176.300 0.064 0.000 1.008 319 D CA -0.146 53.888 54.000 0.058 0.000 1.001 319 D CB 1.336 42.151 40.800 0.025 0.000 1.277 319 D HN 0.250 nan 8.370 nan 0.000 0.538 320 N N 0.000 118.730 118.700 0.050 0.000 1.763 320 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 320 N CA 0.000 53.079 53.050 0.048 0.000 0.885 320 N CB 0.000 38.520 38.487 0.056 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667