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 2cgo_1_A DATA FIRST_RESID 8 DATA SEQUENCE AVASGSGEPR EEAGALGPAW DESQLRSYSF PTRPIPRLSQ SDPRAEELIE DATA SEQUENCE NEEPVVLTDT NLVYPALKWD LEYLQENIGN GDFSVYSAST HKFLYYDEKK DATA SEQUENCE MANFQNFKXX XNREEMKFHE FVEKLQDIQQ RGGEERLYLQ QTLNDTVGRK DATA SEQUENCE IVMDFLGFNW NWINKQQGKR GWGQLTSNLL LIGMEGNVTP AHYDEQQNFF DATA SEQUENCE AQIKGYKRCI LFPPDQFECL YPYPVHHPCD RQSQVDFDNP DYERFPNFQN DATA SEQUENCE VVGYETVVGP GDVLYIPMYW WHHIESLLNG GITITVNFWY KGAPTPKRIE DATA SEQUENCE YPLKAHQKVA IMRNIEKMLG EALGNPQEVG PLLNTMIKGR YN 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.589 177.584 0.008 0.000 1.274 8 A CA 0.000 52.040 52.037 0.005 0.000 0.836 8 A CB 0.000 19.003 19.000 0.005 0.000 0.831 9 V N 1.643 121.560 119.914 0.004 0.000 2.667 9 V HA 0.104 4.225 4.120 0.002 0.000 0.252 9 V C 1.932 178.022 176.094 -0.006 0.000 1.065 9 V CA 1.453 63.754 62.300 0.003 0.000 1.083 9 V CB -0.979 30.844 31.823 0.000 0.000 0.692 9 V HN 0.874 nan 8.190 nan 0.000 0.468 10 A N 0.605 123.420 122.820 -0.008 0.000 3.076 10 A HA 0.161 4.483 4.320 0.002 0.000 0.269 10 A C 1.523 179.112 177.584 0.009 0.000 1.916 10 A CA 0.502 52.535 52.037 -0.007 0.000 1.492 10 A CB -0.716 18.280 19.000 -0.006 0.000 1.000 10 A HN 0.444 nan 8.150 nan 0.000 0.615 11 S N 0.478 116.188 115.700 0.017 0.000 2.593 11 S HA 0.339 4.810 4.470 0.002 0.000 0.217 11 S C 1.593 176.225 174.600 0.053 0.000 0.966 11 S CA 0.301 58.521 58.200 0.034 0.000 0.914 11 S CB -0.355 62.869 63.200 0.039 0.000 0.776 11 S HN 1.533 nan 8.310 nan 0.000 0.523 12 G N 2.475 111.304 108.800 0.049 0.000 2.632 12 G HA2 -0.366 3.596 3.960 0.002 0.000 0.322 12 G HA3 -0.366 3.596 3.960 0.002 0.000 0.322 12 G C 0.908 175.864 174.900 0.093 0.000 1.326 12 G CA 0.555 45.696 45.100 0.069 0.000 0.986 12 G HN 0.456 nan 8.290 nan 0.000 0.541 13 S N 1.730 117.503 115.700 0.121 0.000 2.561 13 S HA 0.384 4.856 4.470 0.002 0.000 0.225 13 S C 1.470 176.199 174.600 0.215 0.000 0.977 13 S CA 1.506 59.801 58.200 0.159 0.000 0.926 13 S CB -0.718 62.566 63.200 0.140 0.000 0.769 13 S HN 2.398 nan 8.310 nan 0.000 0.533 14 G N 2.433 111.337 108.800 0.173 0.000 2.782 14 G HA2 -0.228 3.733 3.960 0.002 0.000 0.228 14 G HA3 -0.228 3.733 3.960 0.002 0.000 0.228 14 G C -0.637 174.344 174.900 0.134 0.000 1.372 14 G CA -0.448 44.733 45.100 0.134 0.000 0.862 14 G HN 0.554 nan 8.290 nan 0.000 0.547 15 E N 0.575 120.802 120.200 0.045 0.000 2.324 15 E HA 0.484 4.835 4.350 0.002 0.000 0.271 15 E C -2.282 174.236 176.600 -0.137 0.000 1.028 15 E CA -1.209 55.163 56.400 -0.046 0.000 0.890 15 E CB 0.282 29.950 29.700 -0.054 0.000 1.004 15 E HN 0.423 nan 8.360 nan 0.000 0.431 16 P HA 0.005 nan 4.420 nan 0.000 0.268 16 P C -0.515 176.522 177.300 -0.439 0.000 1.205 16 P CA -0.143 62.462 63.100 -0.823 0.000 0.771 16 P CB 0.559 31.234 31.700 -1.707 0.000 0.858 17 R N 1.695 122.038 120.500 -0.262 0.000 2.679 17 R HA 0.101 4.443 4.340 0.002 0.000 0.268 17 R C 0.520 176.727 176.300 -0.155 0.000 1.044 17 R CA -0.009 56.028 56.100 -0.106 0.000 1.105 17 R CB 0.260 30.589 30.300 0.050 0.000 0.989 17 R HN 0.474 nan 8.270 nan 0.000 0.447 18 E N 2.768 122.914 120.200 -0.089 0.000 2.259 18 E HA 0.051 4.402 4.350 0.002 0.000 0.281 18 E C -0.348 176.236 176.600 -0.027 0.000 1.027 18 E CA -0.159 56.196 56.400 -0.075 0.000 0.838 18 E CB 1.146 30.810 29.700 -0.060 0.000 1.066 18 E HN 0.414 nan 8.360 nan 0.000 0.401 19 E N 1.023 121.213 120.200 -0.018 0.000 2.354 19 E HA 0.301 4.652 4.350 0.002 0.000 0.269 19 E C -0.100 176.505 176.600 0.009 0.000 1.036 19 E CA -0.460 55.952 56.400 0.019 0.000 0.876 19 E CB 1.026 30.749 29.700 0.038 0.000 1.009 19 E HN 0.496 nan 8.360 nan 0.000 0.416 20 A N 1.857 124.686 122.820 0.016 0.000 2.613 20 A HA 0.236 4.558 4.320 0.002 0.000 0.230 20 A C 1.300 178.888 177.584 0.006 0.000 1.051 20 A CA 0.897 52.939 52.037 0.008 0.000 0.754 20 A CB -0.480 18.527 19.000 0.012 0.000 0.979 20 A HN 0.909 nan 8.150 nan 0.000 0.510 21 G N 0.371 109.172 108.800 0.001 0.000 2.160 21 G HA2 0.157 4.119 3.960 0.002 0.000 0.251 21 G HA3 0.157 4.119 3.960 0.002 0.000 0.251 21 G C 0.990 175.888 174.900 -0.002 0.000 1.008 21 G CA 1.111 46.211 45.100 0.001 0.000 0.724 21 G HN 2.783 nan 8.290 nan 0.000 0.514 22 A N -2.381 120.435 122.820 -0.007 0.000 2.996 22 A HA -0.183 4.138 4.320 0.002 0.000 0.257 22 A C 1.295 178.871 177.584 -0.013 0.000 1.394 22 A CA 1.596 53.625 52.037 -0.013 0.000 0.820 22 A CB -1.780 17.213 19.000 -0.012 0.000 1.054 22 A HN 1.354 nan 8.150 nan 0.000 0.619 23 L N -0.661 120.557 121.223 -0.009 0.000 2.612 23 L HA 0.437 4.779 4.340 0.002 0.000 0.230 23 L C 1.457 178.316 176.870 -0.017 0.000 1.140 23 L CA 0.736 55.573 54.840 -0.004 0.000 0.896 23 L CB -0.373 41.693 42.059 0.011 0.000 1.065 23 L HN 1.605 nan 8.230 nan 0.000 0.447 24 G N 0.687 109.466 108.800 -0.035 0.000 2.710 24 G HA2 -0.160 3.801 3.960 0.002 0.000 0.668 24 G HA3 -0.160 3.801 3.960 0.002 0.000 0.668 24 G C -2.918 171.926 174.900 -0.093 0.000 1.320 24 G CA -1.093 43.972 45.100 -0.059 0.000 0.860 24 G HN -0.032 nan 8.290 nan 0.000 0.538 25 P HA 0.435 nan 4.420 nan 0.000 0.271 25 P C 1.051 178.192 177.300 -0.266 0.000 1.216 25 P CA 0.729 63.678 63.100 -0.252 0.000 0.771 25 P CB 1.067 32.575 31.700 -0.319 0.000 0.864 26 A N 4.816 127.443 122.820 -0.322 0.000 1.903 26 A HA -0.101 4.220 4.320 0.002 0.000 0.219 26 A C 0.795 178.152 177.584 -0.380 0.000 1.191 26 A CA 1.393 53.237 52.037 -0.322 0.000 0.638 26 A CB -0.879 17.968 19.000 -0.256 0.000 0.823 26 A HN 0.777 nan 8.150 nan 0.000 0.451 27 W N -2.117 118.983 121.300 -0.333 0.000 2.988 27 W HA 0.565 5.226 4.660 0.002 0.000 0.355 27 W C -1.670 174.768 176.519 -0.134 0.000 1.233 27 W CA -0.549 56.643 57.345 -0.254 0.000 1.176 27 W CB -0.071 29.190 29.460 -0.331 0.000 1.477 27 W HN 0.335 nan 8.180 nan 0.000 0.582 28 D N -1.680 118.821 120.400 0.169 0.000 2.523 28 D HA 0.269 4.911 4.640 0.002 0.000 0.236 28 D C 0.817 177.290 176.300 0.288 0.000 1.094 28 D CA -0.536 53.510 54.000 0.076 0.000 0.942 28 D CB 1.954 42.743 40.800 -0.018 0.000 1.447 28 D HN 0.224 nan 8.370 nan 0.000 0.479 29 E N 0.451 120.768 120.200 0.196 0.000 2.265 29 E HA -0.221 4.130 4.350 0.002 0.000 0.196 29 E C 1.848 178.521 176.600 0.122 0.000 0.996 29 E CA 1.293 57.817 56.400 0.208 0.000 0.832 29 E CB -0.631 29.151 29.700 0.137 0.000 0.756 29 E HN 0.579 nan 8.360 nan 0.000 0.491 30 S N 1.088 116.838 115.700 0.084 0.000 2.440 30 S HA -0.227 4.245 4.470 0.002 0.000 0.240 30 S C 1.785 176.418 174.600 0.055 0.000 1.014 30 S CA 1.109 59.339 58.200 0.050 0.000 0.980 30 S CB -0.317 62.904 63.200 0.035 0.000 0.775 30 S HN 0.338 nan 8.310 nan 0.000 0.499 31 Q N 0.232 120.090 119.800 0.096 0.000 2.425 31 Q HA 0.343 4.684 4.340 0.002 0.000 0.204 31 Q C -0.114 175.916 176.000 0.049 0.000 0.933 31 Q CA 0.106 55.957 55.803 0.079 0.000 0.939 31 Q CB 0.041 28.849 28.738 0.117 0.000 1.044 31 Q HN 0.551 nan 8.270 nan 0.000 0.513 32 L N 1.747 122.998 121.223 0.047 0.000 2.289 32 L HA 0.340 4.681 4.340 0.002 0.000 0.285 32 L C 0.293 177.143 176.870 -0.033 0.000 1.049 32 L CA -0.503 54.349 54.840 0.020 0.000 0.804 32 L CB 1.035 43.115 42.059 0.034 0.000 1.195 32 L HN 0.057 nan 8.230 nan 0.000 0.428 33 R N 1.211 121.674 120.500 -0.062 0.000 2.774 33 R HA 0.211 4.552 4.340 0.002 0.000 0.269 33 R C -0.083 175.926 176.300 -0.486 0.000 1.068 33 R CA -0.204 55.746 56.100 -0.250 0.000 1.180 33 R CB 0.770 30.920 30.300 -0.250 0.000 1.077 33 R HN 0.484 nan 8.270 nan 0.000 0.513 34 S N 0.775 116.129 115.700 -0.577 0.000 2.449 34 S HA 0.506 4.978 4.470 0.002 0.000 0.310 34 S C -1.514 172.704 174.600 -0.637 0.000 1.096 34 S CA -0.574 57.342 58.200 -0.473 0.000 1.095 34 S CB 0.376 63.444 63.200 -0.221 0.000 1.007 34 S HN 0.360 nan 8.310 nan 0.000 0.474 35 Y N 1.000 121.222 120.300 -0.131 0.000 2.602 35 Y HA 0.347 4.898 4.550 0.002 0.000 0.342 35 Y C 1.479 177.198 175.900 -0.301 0.000 1.029 35 Y CA -1.066 56.901 58.100 -0.222 0.000 1.080 35 Y CB 1.417 39.558 38.460 -0.532 0.000 1.284 35 Y HN 0.642 nan 8.280 nan 0.000 0.485 36 S N -0.059 115.663 115.700 0.037 0.000 2.561 36 S HA 0.066 4.537 4.470 0.002 0.000 0.225 36 S C -0.110 174.489 174.600 -0.002 0.000 0.977 36 S CA 0.171 58.425 58.200 0.090 0.000 0.926 36 S CB -0.906 62.501 63.200 0.343 0.000 0.769 36 S HN 0.407 nan 8.310 nan 0.000 0.533 37 F N 0.713 120.679 119.950 0.027 0.000 2.546 37 F HA 0.883 5.411 4.527 0.002 0.000 0.320 37 F C -2.907 172.881 175.800 -0.020 0.000 1.076 37 F CA -3.564 54.390 58.000 -0.078 0.000 0.928 37 F CB -0.186 38.664 39.000 -0.250 0.000 1.189 37 F HN -0.240 nan 8.300 nan 0.000 0.465 38 P HA 0.361 nan 4.420 nan 0.000 0.272 38 P C -0.724 176.681 177.300 0.175 0.000 1.230 38 P CA -0.185 62.969 63.100 0.090 0.000 0.788 38 P CB 1.286 33.007 31.700 0.036 0.000 0.949 39 T N -1.608 112.990 114.554 0.073 0.000 2.868 39 T HA 0.694 5.045 4.350 0.002 0.000 0.306 39 T C -0.828 173.853 174.700 -0.031 0.000 1.224 39 T CA -1.030 61.089 62.100 0.032 0.000 1.012 39 T CB 2.281 71.203 68.868 0.090 0.000 1.221 39 T HN 0.600 nan 8.240 nan 0.000 0.499 40 R N 1.242 121.682 120.500 -0.100 0.000 2.744 40 R HA 0.695 5.036 4.340 0.002 0.000 0.279 40 R C -2.968 173.331 176.300 -0.002 0.000 0.977 40 R CA -2.020 54.024 56.100 -0.094 0.000 0.906 40 R CB 1.811 31.963 30.300 -0.248 0.000 1.197 40 R HN 0.465 nan 8.270 nan 0.000 0.463 41 P HA 0.072 nan 4.420 nan 0.000 0.268 41 P C -0.473 176.932 177.300 0.175 0.000 1.204 41 P CA 0.198 63.363 63.100 0.109 0.000 0.768 41 P CB 0.503 32.258 31.700 0.092 0.000 0.842 42 I N 5.239 125.909 120.570 0.166 0.000 2.496 42 I HA 0.134 4.305 4.170 0.002 0.000 0.285 42 I C -1.713 174.462 176.117 0.096 0.000 1.080 42 I CA -2.040 59.342 61.300 0.137 0.000 1.404 42 I CB -0.057 37.985 38.000 0.070 0.000 1.403 42 I HN 0.184 nan 8.210 nan 0.000 0.539 43 P HA 0.197 nan 4.420 nan 0.000 0.268 43 P C -0.978 176.352 177.300 0.051 0.000 1.205 43 P CA -0.252 62.887 63.100 0.065 0.000 0.771 43 P CB 0.457 32.192 31.700 0.058 0.000 0.858 44 R N 2.641 123.169 120.500 0.047 0.000 2.288 44 R HA 0.598 4.939 4.340 0.002 0.000 0.326 44 R C -0.501 175.812 176.300 0.020 0.000 0.959 44 R CA -0.535 55.586 56.100 0.036 0.000 0.834 44 R CB 0.741 31.069 30.300 0.046 0.000 1.157 44 R HN 0.473 nan 8.270 nan 0.000 0.470 45 L N 0.385 121.611 121.223 0.006 0.000 2.359 45 L HA 0.455 4.796 4.340 0.002 0.000 0.256 45 L C 0.103 176.951 176.870 -0.036 0.000 1.026 45 L CA -0.986 53.851 54.840 -0.006 0.000 0.828 45 L CB 2.221 44.283 42.059 0.005 0.000 1.406 45 L HN 0.450 nan 8.230 nan 0.000 0.413 46 S N -0.091 115.583 115.700 -0.043 0.000 2.592 46 S HA 0.083 4.555 4.470 0.002 0.000 0.271 46 S C 0.691 175.248 174.600 -0.072 0.000 1.326 46 S CA -0.303 57.854 58.200 -0.072 0.000 1.024 46 S CB 1.327 64.490 63.200 -0.062 0.000 0.921 46 S HN 0.655 nan 8.310 nan 0.000 0.527 47 Q N 2.976 122.701 119.800 -0.125 0.000 2.291 47 Q HA -0.042 4.299 4.340 0.002 0.000 0.205 47 Q C 1.602 177.592 176.000 -0.017 0.000 0.970 47 Q CA 1.922 57.669 55.803 -0.093 0.000 0.876 47 Q CB -0.719 27.851 28.738 -0.280 0.000 0.935 47 Q HN 0.664 nan 8.270 nan 0.000 0.455 48 S N -0.987 114.688 115.700 -0.042 0.000 2.593 48 S HA 0.009 4.480 4.470 0.002 0.000 0.217 48 S C 0.380 174.970 174.600 -0.017 0.000 0.966 48 S CA -0.031 58.156 58.200 -0.022 0.000 0.914 48 S CB -0.170 63.008 63.200 -0.036 0.000 0.776 48 S HN 0.337 nan 8.310 nan 0.000 0.523 49 D N 3.260 123.650 120.400 -0.017 0.000 2.339 49 D HA 0.247 4.888 4.640 0.002 0.000 0.256 49 D C -1.477 174.820 176.300 -0.004 0.000 1.214 49 D CA -2.148 51.846 54.000 -0.010 0.000 0.877 49 D CB 1.455 42.249 40.800 -0.009 0.000 1.111 49 D HN 0.003 nan 8.370 nan 0.000 0.478 50 P HA -0.197 nan 4.420 nan 0.000 0.218 50 P C 1.113 178.412 177.300 -0.002 0.000 1.152 50 P CA 1.321 64.417 63.100 -0.007 0.000 0.857 50 P CB 0.202 31.898 31.700 -0.007 0.000 0.787 51 R N -0.894 119.608 120.500 0.005 0.000 2.152 51 R HA -0.014 4.328 4.340 0.002 0.000 0.232 51 R C 2.280 178.590 176.300 0.016 0.000 1.117 51 R CA 1.290 57.397 56.100 0.012 0.000 0.981 51 R CB -0.723 29.587 30.300 0.018 0.000 0.870 51 R HN 0.190 nan 8.270 nan 0.000 0.451 52 A N 0.840 123.669 122.820 0.015 0.000 1.874 52 A HA -0.144 4.177 4.320 0.002 0.000 0.214 52 A C 1.962 179.556 177.584 0.017 0.000 1.189 52 A CA 1.101 53.154 52.037 0.027 0.000 0.615 52 A CB -0.268 18.750 19.000 0.030 0.000 0.830 52 A HN 0.167 nan 8.150 nan 0.000 0.443 53 E N 0.080 120.279 120.200 -0.002 0.000 2.130 53 E HA -0.226 4.126 4.350 0.002 0.000 0.196 53 E C 1.955 178.532 176.600 -0.037 0.000 0.998 53 E CA 1.633 58.010 56.400 -0.038 0.000 0.806 53 E CB -0.168 29.505 29.700 -0.046 0.000 0.738 53 E HN 0.699 nan 8.360 nan 0.000 0.459 54 E N -0.292 119.900 120.200 -0.013 0.000 2.077 54 E HA -0.198 4.153 4.350 0.002 0.000 0.193 54 E C 2.097 178.706 176.600 0.015 0.000 0.989 54 E CA 1.065 57.465 56.400 -0.000 0.000 0.800 54 E CB -0.094 29.612 29.700 0.010 0.000 0.746 54 E HN 0.296 nan 8.360 nan 0.000 0.452 55 L N 0.558 121.795 121.223 0.025 0.000 1.994 55 L HA -0.225 4.116 4.340 0.002 0.000 0.208 55 L C 2.587 179.498 176.870 0.068 0.000 1.071 55 L CA 1.122 55.989 54.840 0.045 0.000 0.745 55 L CB -0.418 41.669 42.059 0.047 0.000 0.892 55 L HN 0.213 nan 8.230 nan 0.000 0.431 56 I N -0.291 120.288 120.570 0.015 0.000 2.208 56 I HA -0.292 3.879 4.170 0.002 0.000 0.245 56 I C 2.618 178.707 176.117 -0.047 0.000 1.097 56 I CA 1.261 62.485 61.300 -0.127 0.000 1.363 56 I CB -0.342 37.459 38.000 -0.331 0.000 1.051 56 I HN 0.294 nan 8.210 nan 0.000 0.413 57 E N 1.410 121.582 120.200 -0.047 0.000 2.160 57 E HA -0.224 4.127 4.350 0.002 0.000 0.195 57 E C 1.676 178.308 176.600 0.054 0.000 0.991 57 E CA 1.474 57.858 56.400 -0.026 0.000 0.810 57 E CB -0.267 29.409 29.700 -0.040 0.000 0.742 57 E HN 0.367 nan 8.360 nan 0.000 0.466 58 N N 0.643 119.390 118.700 0.077 0.000 2.336 58 N HA -0.026 4.716 4.740 0.002 0.000 0.189 58 N C -0.736 174.873 175.510 0.165 0.000 1.113 58 N CA 0.493 53.609 53.050 0.111 0.000 0.858 58 N CB 0.243 38.785 38.487 0.092 0.000 0.970 58 N HN 0.243 nan 8.380 nan 0.000 0.471 59 E N 0.681 121.010 120.200 0.215 0.000 2.252 59 E HA -0.204 4.148 4.350 0.002 0.000 0.218 59 E C -0.875 175.761 176.600 0.060 0.000 1.253 59 E CA 0.650 57.198 56.400 0.247 0.000 0.705 59 E CB -1.420 28.435 29.700 0.259 0.000 1.172 59 E HN 0.491 nan 8.360 nan 0.000 0.369 60 E N 0.536 120.726 120.200 -0.016 0.000 2.212 60 E HA 0.328 4.680 4.350 0.002 0.000 0.268 60 E C -2.387 173.983 176.600 -0.382 0.000 0.902 60 E CA -2.387 53.819 56.400 -0.324 0.000 0.779 60 E CB 1.793 31.434 29.700 -0.099 0.000 1.172 60 E HN -0.056 nan 8.360 nan 0.000 0.409 61 P HA 0.037 nan 4.420 nan 0.000 0.271 61 P C -0.916 176.286 177.300 -0.163 0.000 1.218 61 P CA -0.067 62.712 63.100 -0.535 0.000 0.780 61 P CB 1.007 32.281 31.700 -0.709 0.000 0.901 62 V N 3.461 123.379 119.914 0.006 0.000 2.932 62 V HA 0.276 4.398 4.120 0.002 0.000 0.307 62 V C -0.988 175.155 176.094 0.082 0.000 1.147 62 V CA -0.923 61.411 62.300 0.056 0.000 0.951 62 V CB 2.744 34.627 31.823 0.099 0.000 1.031 62 V HN 0.193 nan 8.190 nan 0.000 0.426 63 V N 7.181 127.126 119.914 0.051 0.000 2.383 63 V HA 0.464 4.585 4.120 0.002 0.000 0.275 63 V C -0.043 176.063 176.094 0.020 0.000 1.036 63 V CA -0.364 61.964 62.300 0.048 0.000 0.889 63 V CB 1.316 33.163 31.823 0.039 0.000 0.985 63 V HN 0.678 nan 8.190 nan 0.000 0.459 64 L N 4.884 126.097 121.223 -0.015 0.000 2.275 64 L HA 0.388 4.730 4.340 0.002 0.000 0.288 64 L C 1.443 178.223 176.870 -0.149 0.000 1.046 64 L CA -0.199 54.573 54.840 -0.113 0.000 0.805 64 L CB 1.621 43.536 42.059 -0.240 0.000 1.193 64 L HN 0.835 nan 8.230 nan 0.000 0.426 65 T N -3.310 111.163 114.554 -0.135 0.000 3.051 65 T HA 0.001 4.353 4.350 0.002 0.000 0.255 65 T C 0.569 175.169 174.700 -0.167 0.000 1.085 65 T CA 0.454 62.484 62.100 -0.116 0.000 1.109 65 T CB -0.049 68.778 68.868 -0.067 0.000 0.921 65 T HN 0.669 nan 8.240 nan 0.000 0.488 66 D N 1.435 121.697 120.400 -0.231 0.000 2.895 66 D HA 0.112 4.753 4.640 0.002 0.000 0.350 66 D C 1.265 177.333 176.300 -0.386 0.000 1.389 66 D CA 0.017 53.865 54.000 -0.252 0.000 0.812 66 D CB -0.197 40.490 40.800 -0.187 0.000 1.164 66 D HN 0.388 nan 8.370 nan 0.000 0.455 67 T N -3.269 110.957 114.554 -0.547 0.000 2.985 67 T HA -0.079 4.272 4.350 0.002 0.000 0.266 67 T C 1.007 175.348 174.700 -0.599 0.000 1.076 67 T CA 0.336 61.930 62.100 -0.843 0.000 1.135 67 T CB -0.399 67.650 68.868 -1.366 0.000 0.890 67 T HN 0.141 nan 8.240 nan 0.000 0.480 68 N N 0.175 118.616 118.700 -0.432 0.000 2.741 68 N HA -0.146 4.596 4.740 0.002 0.000 0.251 68 N C 0.687 175.991 175.510 -0.343 0.000 1.112 68 N CA 0.810 53.673 53.050 -0.311 0.000 0.750 68 N CB -1.543 36.774 38.487 -0.283 0.000 1.119 68 N HN 0.397 nan 8.380 nan 0.000 0.561 69 L N 1.176 122.100 121.223 -0.498 0.000 1.990 69 L HA -0.115 4.226 4.340 0.002 0.000 0.213 69 L C 1.699 178.159 176.870 -0.683 0.000 1.072 69 L CA 2.450 56.934 54.840 -0.595 0.000 0.755 69 L CB -0.277 41.356 42.059 -0.710 0.000 0.889 69 L HN 0.266 nan 8.230 nan 0.000 0.432 70 V N -3.441 116.069 119.914 -0.674 0.000 2.887 70 V HA 0.145 4.266 4.120 0.002 0.000 0.370 70 V C 1.485 177.310 176.094 -0.448 0.000 1.322 70 V CA -0.262 61.478 62.300 -0.933 0.000 1.267 70 V CB -1.391 29.789 31.823 -1.071 0.000 1.344 70 V HN 0.489 nan 8.190 nan 0.000 0.573 71 Y N 2.902 123.003 120.300 -0.331 0.000 2.102 71 Y HA -0.086 4.463 4.550 -0.001 0.000 0.280 71 Y C -0.643 175.153 175.900 -0.174 0.000 1.178 71 Y CA 2.517 60.484 58.100 -0.221 0.000 1.146 71 Y CB -1.485 36.881 38.460 -0.157 0.000 0.968 71 Y HN 0.412 nan 8.280 nan 0.000 0.504 72 P HA -0.099 nan 4.420 nan 0.000 0.222 72 P C 1.036 178.116 177.300 -0.367 0.000 1.147 72 P CA 2.152 65.079 63.100 -0.287 0.000 0.790 72 P CB -0.258 31.471 31.700 0.049 0.000 0.780 73 A N -1.100 121.370 122.820 -0.583 0.000 2.208 73 A HA 0.031 4.352 4.320 0.002 0.000 0.209 73 A C 1.891 178.971 177.584 -0.841 0.000 1.161 73 A CA 0.368 51.537 52.037 -1.446 0.000 0.782 73 A CB -1.251 16.620 19.000 -1.881 0.000 0.816 73 A HN 0.118 nan 8.150 nan 0.000 0.477 74 L N -0.032 120.884 121.223 -0.512 0.000 2.191 74 L HA -0.220 4.122 4.340 0.002 0.000 0.212 74 L C 2.459 179.196 176.870 -0.221 0.000 1.103 74 L CA 1.792 56.441 54.840 -0.318 0.000 0.769 74 L CB -0.442 41.460 42.059 -0.261 0.000 0.908 74 L HN 0.578 nan 8.230 nan 0.000 0.438 75 K N -1.246 119.005 120.400 -0.249 0.000 2.288 75 K HA -0.123 4.198 4.320 0.002 0.000 0.201 75 K C 0.050 176.618 176.600 -0.054 0.000 1.048 75 K CA 0.034 56.213 56.287 -0.180 0.000 0.956 75 K CB -0.325 32.001 32.500 -0.289 0.000 0.746 75 K HN 0.002 nan 8.250 nan 0.000 0.461 76 W N 3.828 124.986 121.300 -0.237 0.000 2.314 76 W HA 0.006 4.667 4.660 0.002 0.000 0.339 76 W C 0.256 176.777 176.519 0.003 0.000 1.293 76 W CA -0.196 57.102 57.345 -0.077 0.000 1.288 76 W CB -0.184 29.299 29.460 0.040 0.000 1.186 76 W HN 0.417 nan 8.180 nan 0.000 0.566 77 D N -0.428 120.134 120.400 0.270 0.000 2.692 77 D HA 0.176 4.817 4.640 0.002 0.000 0.290 77 D C 0.366 176.796 176.300 0.217 0.000 1.281 77 D CA -0.801 53.324 54.000 0.208 0.000 0.804 77 D CB 0.450 41.335 40.800 0.142 0.000 1.331 77 D HN 0.169 nan 8.370 nan 0.000 0.432 78 L N -0.184 121.164 121.223 0.209 0.000 2.012 78 L HA -0.143 4.198 4.340 0.002 0.000 0.210 78 L C 2.455 179.451 176.870 0.209 0.000 1.073 78 L CA 2.037 57.032 54.840 0.258 0.000 0.748 78 L CB -0.439 41.720 42.059 0.167 0.000 0.891 78 L HN 0.679 nan 8.230 nan 0.000 0.431 79 E N -0.247 120.041 120.200 0.148 0.000 2.049 79 E HA -0.322 4.029 4.350 0.002 0.000 0.198 79 E C 2.245 178.908 176.600 0.103 0.000 1.007 79 E CA 1.919 58.388 56.400 0.115 0.000 0.809 79 E CB -0.328 29.429 29.700 0.095 0.000 0.749 79 E HN 0.452 nan 8.360 nan 0.000 0.450 80 Y N 1.055 121.351 120.300 -0.007 0.000 2.145 80 Y HA -0.202 4.350 4.550 0.003 0.000 0.286 80 Y C 2.069 177.858 175.900 -0.185 0.000 1.145 80 Y CA 1.771 59.833 58.100 -0.063 0.000 1.148 80 Y CB -0.200 38.247 38.460 -0.022 0.000 0.981 80 Y HN 0.050 nan 8.280 nan 0.000 0.507 81 L N 0.169 121.323 121.223 -0.114 0.000 2.012 81 L HA -0.293 4.049 4.340 0.002 0.000 0.210 81 L C 2.677 179.162 176.870 -0.641 0.000 1.073 81 L CA 2.103 56.623 54.840 -0.533 0.000 0.748 81 L CB -0.777 40.891 42.059 -0.651 0.000 0.891 81 L HN 0.351 nan 8.230 nan 0.000 0.431 82 Q N 0.234 119.859 119.800 -0.291 0.000 2.124 82 Q HA -0.282 4.059 4.340 0.002 0.000 0.202 82 Q C 2.033 177.963 176.000 -0.116 0.000 0.977 82 Q CA 1.819 57.593 55.803 -0.047 0.000 0.850 82 Q CB 0.027 28.915 28.738 0.249 0.000 0.901 82 Q HN 0.297 nan 8.270 nan 0.000 0.429 83 E N 0.325 120.432 120.200 -0.156 0.000 2.153 83 E HA -0.149 4.202 4.350 0.002 0.000 0.194 83 E C 0.828 177.273 176.600 -0.258 0.000 0.988 83 E CA 1.569 57.861 56.400 -0.179 0.000 0.811 83 E CB 0.147 29.741 29.700 -0.176 0.000 0.746 83 E HN 0.456 nan 8.360 nan 0.000 0.466 84 N N -0.852 117.613 118.700 -0.391 0.000 2.193 84 N HA 0.018 4.759 4.740 0.002 0.000 0.210 84 N C 0.720 176.030 175.510 -0.334 0.000 1.215 84 N CA -0.110 52.698 53.050 -0.402 0.000 0.901 84 N CB 0.525 38.633 38.487 -0.632 0.000 1.060 84 N HN 0.141 nan 8.380 nan 0.000 0.508 85 I N 1.670 122.018 120.570 -0.371 0.000 3.564 85 I HA 0.092 4.263 4.170 0.002 0.000 0.294 85 I C 0.917 176.994 176.117 -0.066 0.000 1.289 85 I CA 0.632 61.761 61.300 -0.285 0.000 1.325 85 I CB -1.277 36.429 38.000 -0.491 0.000 1.039 85 I HN 0.146 nan 8.210 nan 0.000 0.474 86 G N 1.850 110.614 108.800 -0.061 0.000 2.760 86 G HA2 -0.268 3.694 3.960 0.002 0.000 0.246 86 G HA3 -0.268 3.694 3.960 0.002 0.000 0.246 86 G C 0.140 175.103 174.900 0.105 0.000 1.359 86 G CA 0.014 45.120 45.100 0.010 0.000 0.861 86 G HN 0.332 nan 8.290 nan 0.000 0.541 87 N N 0.735 119.490 118.700 0.092 0.000 2.251 87 N HA 0.319 5.061 4.740 0.002 0.000 0.217 87 N C 1.129 176.721 175.510 0.137 0.000 1.124 87 N CA 0.710 53.835 53.050 0.124 0.000 0.843 87 N CB 0.483 39.011 38.487 0.069 0.000 1.024 87 N HN 1.025 nan 8.380 nan 0.000 0.501 88 G N -0.026 108.855 108.800 0.136 0.000 2.636 88 G HA2 0.073 4.034 3.960 0.002 0.000 0.246 88 G HA3 0.073 4.034 3.960 0.002 0.000 0.246 88 G C -0.230 174.726 174.900 0.093 0.000 1.216 88 G CA -0.279 44.833 45.100 0.020 0.000 0.854 88 G HN 0.044 nan 8.290 nan 0.000 0.572 89 D N -0.304 120.078 120.400 -0.030 0.000 2.345 89 D HA 0.311 4.952 4.640 0.002 0.000 0.247 89 D C -0.574 175.608 176.300 -0.195 0.000 1.108 89 D CA 0.620 54.626 54.000 0.009 0.000 0.894 89 D CB 1.132 41.915 40.800 -0.029 0.000 1.203 89 D HN 0.061 nan 8.370 nan 0.000 0.430 90 F N 0.535 120.477 119.950 -0.013 0.000 2.449 90 F HA 0.173 4.701 4.527 0.002 0.000 0.342 90 F C 0.669 176.411 175.800 -0.096 0.000 1.127 90 F CA -0.823 57.154 58.000 -0.039 0.000 0.975 90 F CB 1.307 40.286 39.000 -0.035 0.000 1.146 90 F HN -0.019 nan 8.300 nan 0.000 0.444 91 S N 2.674 118.380 115.700 0.010 0.000 2.498 91 S HA 0.364 4.835 4.470 0.002 0.000 0.281 91 S C -0.238 174.279 174.600 -0.137 0.000 1.265 91 S CA -0.484 57.649 58.200 -0.111 0.000 1.071 91 S CB 0.428 63.587 63.200 -0.069 0.000 0.894 91 S HN 0.344 nan 8.310 nan 0.000 0.491 92 V N 4.965 124.732 119.914 -0.245 0.000 2.409 92 V HA 0.294 4.415 4.120 0.002 0.000 0.290 92 V C -0.932 175.063 176.094 -0.164 0.000 1.017 92 V CA -0.826 61.403 62.300 -0.118 0.000 0.841 92 V CB 0.347 32.158 31.823 -0.020 0.000 1.003 92 V HN 0.775 nan 8.190 nan 0.000 0.426 93 Y N 2.018 122.446 120.300 0.213 0.000 2.304 93 Y HA 0.526 5.077 4.550 0.002 0.000 0.327 93 Y C 0.978 177.111 175.900 0.389 0.000 1.209 93 Y CA 0.416 58.688 58.100 0.288 0.000 1.299 93 Y CB 1.417 40.083 38.460 0.343 0.000 1.249 93 Y HN 0.585 nan 8.280 nan 0.000 0.519 94 S N 0.958 116.840 115.700 0.304 0.000 2.600 94 S HA 0.928 5.399 4.470 0.002 0.000 0.300 94 S C -1.164 173.295 174.600 -0.235 0.000 1.087 94 S CA -0.307 57.956 58.200 0.105 0.000 0.965 94 S CB 1.092 64.316 63.200 0.039 0.000 1.089 94 S HN 0.868 nan 8.310 nan 0.000 0.496 95 A N 0.962 123.560 122.820 -0.369 0.000 2.604 95 A HA 0.776 5.097 4.320 0.002 0.000 0.295 95 A C 0.522 177.940 177.584 -0.276 0.000 1.067 95 A CA 0.151 51.877 52.037 -0.518 0.000 0.683 95 A CB 0.504 18.804 19.000 -1.167 0.000 1.281 95 A HN 1.039 nan 8.150 nan 0.000 0.407 96 S N -0.235 115.334 115.700 -0.217 0.000 2.414 96 S HA 0.363 4.834 4.470 0.002 0.000 0.227 96 S C 1.148 175.687 174.600 -0.102 0.000 1.022 96 S CA 2.073 60.199 58.200 -0.124 0.000 0.958 96 S CB -0.256 62.883 63.200 -0.102 0.000 0.797 96 S HN 1.975 nan 8.310 nan 0.000 0.493 97 T N -2.636 111.825 114.554 -0.155 0.000 2.831 97 T HA 0.454 4.806 4.350 0.002 0.000 0.287 97 T C 0.849 175.491 174.700 -0.096 0.000 1.070 97 T CA 0.114 62.154 62.100 -0.099 0.000 1.010 97 T CB 0.385 69.156 68.868 -0.162 0.000 1.264 97 T HN 0.376 nan 8.240 nan 0.000 0.532 98 H N -0.183 118.921 119.070 0.057 0.000 2.489 98 H HA 0.086 4.643 4.556 0.002 0.000 0.295 98 H C 0.431 175.892 175.328 0.222 0.000 1.082 98 H CA 0.635 56.774 56.048 0.152 0.000 1.295 98 H CB -0.074 29.778 29.762 0.149 0.000 1.380 98 H HN 0.451 nan 8.280 nan 0.000 0.548 99 K N 0.956 121.164 120.400 -0.320 0.000 2.250 99 K HA 0.149 4.470 4.320 0.002 0.000 0.280 99 K C -1.171 175.380 176.600 -0.080 0.000 1.098 99 K CA -0.596 55.608 56.287 -0.138 0.000 0.916 99 K CB 0.139 32.476 32.500 -0.272 0.000 1.209 99 K HN -0.074 nan 8.250 nan 0.000 0.461 100 F N 4.428 124.311 119.950 -0.113 0.000 2.471 100 F HA 0.154 4.683 4.527 0.003 0.000 0.365 100 F C 0.212 175.736 175.800 -0.460 0.000 1.095 100 F CA -0.454 57.360 58.000 -0.310 0.000 1.174 100 F CB 0.343 39.114 39.000 -0.382 0.000 1.105 100 F HN 0.300 nan 8.300 nan 0.000 0.535 101 L N 5.409 126.429 121.223 -0.339 0.000 2.309 101 L HA 0.465 4.806 4.340 0.002 0.000 0.282 101 L C -1.138 175.328 176.870 -0.673 0.000 1.036 101 L CA -0.568 54.049 54.840 -0.372 0.000 0.806 101 L CB 0.577 42.479 42.059 -0.261 0.000 1.220 101 L HN 0.378 nan 8.230 nan 0.000 0.429 102 Y N 3.517 123.503 120.300 -0.522 0.000 2.457 102 Y HA 0.546 5.097 4.550 0.002 0.000 0.333 102 Y C -1.017 174.415 175.900 -0.780 0.000 1.119 102 Y CA -0.274 57.514 58.100 -0.521 0.000 1.143 102 Y CB 1.373 39.577 38.460 -0.426 0.000 1.230 102 Y HN 0.384 nan 8.280 nan 0.000 0.469 103 Y N 0.592 120.955 120.300 0.104 0.000 2.338 103 Y HA 0.212 4.764 4.550 0.002 0.000 0.333 103 Y C -0.488 175.430 175.900 0.030 0.000 0.968 103 Y CA -1.465 56.681 58.100 0.078 0.000 1.123 103 Y CB 1.340 39.904 38.460 0.173 0.000 1.165 103 Y HN 0.508 nan 8.280 nan 0.000 0.452 104 D N 3.173 123.612 120.400 0.065 0.000 2.339 104 D HA 0.042 4.683 4.640 0.002 0.000 0.256 104 D C 0.602 176.926 176.300 0.041 0.000 1.214 104 D CA 0.380 54.388 54.000 0.014 0.000 0.877 104 D CB 0.923 41.681 40.800 -0.070 0.000 1.111 104 D HN 0.757 nan 8.370 nan 0.000 0.478 105 E N 2.742 122.981 120.200 0.066 0.000 2.107 105 E HA -0.150 4.202 4.350 0.002 0.000 0.191 105 E C 1.486 178.097 176.600 0.018 0.000 0.982 105 E CA 0.772 57.210 56.400 0.063 0.000 0.809 105 E CB 0.250 29.993 29.700 0.071 0.000 0.756 105 E HN 0.470 nan 8.360 nan 0.000 0.459 106 K N 1.272 121.674 120.400 0.003 0.000 2.113 106 K HA -0.158 4.163 4.320 0.002 0.000 0.208 106 K C 1.926 178.516 176.600 -0.016 0.000 1.047 106 K CA 1.264 57.548 56.287 -0.006 0.000 0.928 106 K CB -0.025 32.468 32.500 -0.011 0.000 0.716 106 K HN -0.034 nan 8.250 nan 0.000 0.446 107 K N 0.185 120.559 120.400 -0.043 0.000 2.439 107 K HA 0.042 4.363 4.320 0.002 0.000 0.197 107 K C 1.681 178.196 176.600 -0.142 0.000 1.041 107 K CA 0.702 56.942 56.287 -0.077 0.000 0.970 107 K CB 0.050 32.473 32.500 -0.128 0.000 0.773 107 K HN 0.151 nan 8.250 nan 0.000 0.479 108 M N 0.121 119.642 119.600 -0.131 0.000 2.632 108 M HA -0.072 4.409 4.480 0.002 0.000 0.256 108 M C 2.034 178.315 176.300 -0.032 0.000 1.080 108 M CA 0.740 55.950 55.300 -0.150 0.000 1.084 108 M CB -0.082 32.539 32.600 0.035 0.000 1.439 108 M HN 0.188 nan 8.290 nan 0.000 0.509 109 A N 0.714 123.530 122.820 -0.007 0.000 1.874 109 A HA -0.101 4.220 4.320 0.002 0.000 0.214 109 A C 1.820 179.418 177.584 0.023 0.000 1.189 109 A CA 1.189 53.234 52.037 0.014 0.000 0.615 109 A CB -0.539 18.467 19.000 0.010 0.000 0.830 109 A HN 0.382 nan 8.150 nan 0.000 0.443 110 N N -0.373 118.352 118.700 0.042 0.000 2.161 110 N HA -0.184 4.557 4.740 0.002 0.000 0.199 110 N C -0.228 175.321 175.510 0.066 0.000 0.990 110 N CA 1.354 54.458 53.050 0.089 0.000 0.902 110 N CB -0.598 38.038 38.487 0.249 0.000 1.074 110 N HN 0.399 nan 8.380 nan 0.000 0.556 111 F N 1.388 121.234 119.950 -0.173 0.000 2.410 111 F HA 0.250 4.778 4.527 0.002 0.000 0.349 111 F C 1.508 177.262 175.800 -0.078 0.000 1.117 111 F CA -0.527 57.370 58.000 -0.171 0.000 1.104 111 F CB 1.332 40.090 39.000 -0.402 0.000 1.122 111 F HN -0.081 nan 8.300 nan 0.000 0.483 112 Q N 1.591 121.425 119.800 0.056 0.000 1.911 112 Q HA -0.026 4.315 4.340 0.002 0.000 0.202 112 Q C 0.344 176.447 176.000 0.171 0.000 0.976 112 Q CA 0.821 56.673 55.803 0.082 0.000 0.845 112 Q CB -0.272 28.478 28.738 0.021 0.000 0.903 112 Q HN 0.451 nan 8.270 nan 0.000 0.437 113 N N 1.050 119.843 118.700 0.155 0.000 2.377 113 N HA -0.054 4.687 4.740 0.002 0.000 0.299 113 N C -1.059 174.642 175.510 0.319 0.000 1.251 113 N CA 0.624 53.784 53.050 0.183 0.000 1.130 113 N CB -0.905 37.672 38.487 0.150 0.000 1.487 113 N HN 0.071 nan 8.380 nan 0.000 0.490 114 F N 0.673 120.645 119.950 0.036 0.000 2.619 114 F HA 0.437 4.966 4.527 0.002 0.000 0.308 114 F C -0.552 175.205 175.800 -0.071 0.000 1.097 114 F CA -0.893 57.106 58.000 -0.001 0.000 0.953 114 F CB 1.388 40.384 39.000 -0.005 0.000 1.287 114 F HN -0.150 nan 8.300 nan 0.000 0.446 120 R N 1.093 121.590 120.500 -0.005 0.000 2.441 120 R HA 0.361 4.702 4.340 0.002 0.000 0.284 120 R C -0.477 175.714 176.300 -0.181 0.000 1.070 120 R CA -0.104 55.830 56.100 -0.277 0.000 1.047 120 R CB 0.962 31.109 30.300 -0.254 0.000 1.016 120 R HN 0.655 nan 8.270 nan 0.000 0.477 121 E N 2.563 122.632 120.200 -0.219 0.000 2.290 121 E HA 0.151 4.503 4.350 0.002 0.000 0.274 121 E C -1.306 175.225 176.600 -0.115 0.000 0.889 121 E CA -0.780 55.549 56.400 -0.118 0.000 0.760 121 E CB 1.320 30.983 29.700 -0.063 0.000 1.206 121 E HN 0.456 nan 8.360 nan 0.000 0.419 122 E N 4.691 124.847 120.200 -0.073 0.000 2.283 122 E HA 0.396 4.747 4.350 0.002 0.000 0.278 122 E C 0.031 176.627 176.600 -0.007 0.000 1.027 122 E CA -0.090 56.285 56.400 -0.040 0.000 0.843 122 E CB 1.309 30.988 29.700 -0.036 0.000 1.062 122 E HN 0.640 nan 8.360 nan 0.000 0.401 123 M N -0.565 119.057 119.600 0.037 0.000 2.949 123 M HA 0.485 4.966 4.480 0.002 0.000 0.270 123 M C -1.105 175.272 176.300 0.128 0.000 1.221 123 M CA -1.214 54.110 55.300 0.040 0.000 0.818 123 M CB 1.575 34.173 32.600 -0.004 0.000 1.635 123 M HN -0.142 nan 8.290 nan 0.000 0.492 124 K N 0.524 120.959 120.400 0.058 0.000 2.126 124 K HA 0.323 4.644 4.320 0.002 0.000 0.257 124 K C 0.231 176.855 176.600 0.040 0.000 1.007 124 K CA -0.352 56.022 56.287 0.146 0.000 0.928 124 K CB 0.737 33.314 32.500 0.129 0.000 1.013 124 K HN 0.759 nan 8.250 nan 0.000 0.473 125 F N 1.888 121.798 119.950 -0.066 0.000 2.171 125 F HA -0.239 4.289 4.527 0.002 0.000 0.300 125 F C 2.397 178.182 175.800 -0.026 0.000 1.090 125 F CA 2.140 59.980 58.000 -0.267 0.000 1.293 125 F CB -0.165 38.563 39.000 -0.452 0.000 1.013 125 F HN 0.824 nan 8.300 nan 0.000 0.486 126 H N -1.765 117.360 119.070 0.092 0.000 2.423 126 H HA -0.028 4.530 4.556 0.002 0.000 0.297 126 H C 1.863 177.178 175.328 -0.021 0.000 1.075 126 H CA 1.638 57.711 56.048 0.041 0.000 1.342 126 H CB -0.848 28.948 29.762 0.056 0.000 1.395 126 H HN 0.370 nan 8.280 nan 0.000 0.530 127 E N -0.070 119.780 120.200 -0.585 0.000 2.106 127 E HA -0.133 4.218 4.350 0.002 0.000 0.192 127 E C 1.609 178.109 176.600 -0.167 0.000 0.984 127 E CA 1.022 57.187 56.400 -0.391 0.000 0.806 127 E CB -0.191 29.288 29.700 -0.368 0.000 0.750 127 E HN 0.488 nan 8.360 nan 0.000 0.458 128 F N 1.409 121.155 119.950 -0.340 0.000 2.075 128 F HA -0.205 4.323 4.527 0.002 0.000 0.297 128 F C 2.064 177.687 175.800 -0.294 0.000 1.113 128 F CA 1.116 58.911 58.000 -0.342 0.000 1.218 128 F CB -0.530 38.141 39.000 -0.549 0.000 0.984 128 F HN -0.224 nan 8.300 nan 0.000 0.472 129 V N 0.714 120.300 119.914 -0.546 0.000 2.392 129 V HA -0.298 3.823 4.120 0.002 0.000 0.249 129 V C 2.286 178.196 176.094 -0.307 0.000 1.059 129 V CA 2.308 64.306 62.300 -0.503 0.000 1.051 129 V CB -0.852 30.843 31.823 -0.213 0.000 0.658 129 V HN 0.379 nan 8.190 nan 0.000 0.455 130 E N -0.235 119.850 120.200 -0.191 0.000 2.106 130 E HA -0.188 4.163 4.350 0.002 0.000 0.192 130 E C 2.327 178.851 176.600 -0.128 0.000 0.984 130 E CA 0.963 57.296 56.400 -0.112 0.000 0.806 130 E CB -0.104 29.566 29.700 -0.050 0.000 0.750 130 E HN 0.552 nan 8.360 nan 0.000 0.458 131 K N 0.420 120.722 120.400 -0.164 0.000 2.062 131 K HA -0.068 4.253 4.320 0.002 0.000 0.205 131 K C 2.203 178.710 176.600 -0.155 0.000 1.051 131 K CA 0.749 56.961 56.287 -0.125 0.000 0.941 131 K CB -0.027 32.422 32.500 -0.084 0.000 0.719 131 K HN 0.126 nan 8.250 nan 0.000 0.440 132 L N 0.834 121.889 121.223 -0.279 0.000 2.027 132 L HA -0.200 4.141 4.340 0.002 0.000 0.206 132 L C 2.756 179.528 176.870 -0.163 0.000 1.074 132 L CA 1.042 55.727 54.840 -0.259 0.000 0.745 132 L CB -0.615 41.191 42.059 -0.421 0.000 0.898 132 L HN 0.200 nan 8.230 nan 0.000 0.433 133 Q N 0.468 120.171 119.800 -0.162 0.000 2.045 133 Q HA -0.282 4.060 4.340 0.002 0.000 0.206 133 Q C 1.753 177.713 176.000 -0.067 0.000 0.991 133 Q CA 2.444 58.189 55.803 -0.097 0.000 0.851 133 Q CB -0.371 28.319 28.738 -0.080 0.000 0.911 133 Q HN 0.508 nan 8.270 nan 0.000 0.418 134 D N -0.291 120.070 120.400 -0.066 0.000 2.120 134 D HA -0.166 4.475 4.640 0.002 0.000 0.191 134 D C 2.060 178.337 176.300 -0.037 0.000 0.994 134 D CA 1.882 55.856 54.000 -0.044 0.000 0.838 134 D CB -0.425 40.351 40.800 -0.041 0.000 0.976 134 D HN 0.262 nan 8.370 nan 0.000 0.447 135 I N -0.026 120.519 120.570 -0.042 0.000 2.143 135 I HA -0.397 3.774 4.170 0.002 0.000 0.245 135 I C 2.609 178.711 176.117 -0.024 0.000 1.068 135 I CA 1.602 62.885 61.300 -0.028 0.000 1.326 135 I CB -0.491 37.493 38.000 -0.027 0.000 1.028 135 I HN 0.302 nan 8.210 nan 0.000 0.412 136 Q N 0.406 120.186 119.800 -0.034 0.000 1.956 136 Q HA -0.294 4.047 4.340 0.002 0.000 0.208 136 Q C 2.040 178.030 176.000 -0.016 0.000 0.998 136 Q CA 2.271 58.059 55.803 -0.025 0.000 0.855 136 Q CB -0.311 28.406 28.738 -0.034 0.000 0.928 136 Q HN 0.650 nan 8.270 nan 0.000 0.418 137 Q N 0.229 120.018 119.800 -0.019 0.000 2.515 137 Q HA -0.074 4.267 4.340 0.002 0.000 0.212 137 Q C 1.439 177.433 176.000 -0.010 0.000 0.970 137 Q CA 0.757 56.553 55.803 -0.012 0.000 0.941 137 Q CB -0.037 28.694 28.738 -0.012 0.000 0.998 137 Q HN 0.218 nan 8.270 nan 0.000 0.518 138 R N 0.292 120.785 120.500 -0.011 0.000 2.404 138 R HA 0.171 4.512 4.340 0.002 0.000 0.237 138 R C 0.649 176.946 176.300 -0.005 0.000 0.907 138 R CA 0.731 56.826 56.100 -0.008 0.000 1.063 138 R CB 0.356 30.650 30.300 -0.010 0.000 1.134 138 R HN 0.271 nan 8.270 nan 0.000 0.529 139 G N 0.923 109.721 108.800 -0.004 0.000 2.160 139 G HA2 -0.256 3.705 3.960 0.002 0.000 0.251 139 G HA3 -0.256 3.705 3.960 0.002 0.000 0.251 139 G C 0.295 175.197 174.900 0.003 0.000 1.008 139 G CA 0.203 45.303 45.100 0.001 0.000 0.724 139 G HN 0.660 nan 8.290 nan 0.000 0.514 140 G N -0.920 107.880 108.800 0.000 0.000 2.606 140 G HA2 0.510 4.471 3.960 0.002 0.000 0.252 140 G HA3 0.510 4.471 3.960 0.002 0.000 0.252 140 G C 0.718 175.624 174.900 0.009 0.000 1.206 140 G CA 0.141 45.242 45.100 0.002 0.000 0.861 140 G HN 0.221 nan 8.290 nan 0.000 0.561 141 E N -0.255 119.951 120.200 0.010 0.000 2.452 141 E HA 0.000 4.351 4.350 0.002 0.000 0.197 141 E C 0.863 177.473 176.600 0.018 0.000 1.022 141 E CA -0.086 56.324 56.400 0.018 0.000 0.890 141 E CB 0.325 30.035 29.700 0.016 0.000 0.918 141 E HN 0.725 nan 8.360 nan 0.000 0.496 142 E N 1.683 121.889 120.200 0.010 0.000 2.413 142 E HA 0.059 4.410 4.350 0.002 0.000 0.263 142 E C -0.414 176.211 176.600 0.041 0.000 1.015 142 E CA 0.176 56.581 56.400 0.009 0.000 0.916 142 E CB 0.595 30.298 29.700 0.005 0.000 0.947 142 E HN -0.078 nan 8.360 nan 0.000 0.440 143 R N 3.242 123.776 120.500 0.057 0.000 2.740 143 R HA 0.560 4.901 4.340 0.002 0.000 0.282 143 R C -0.934 175.553 176.300 0.311 0.000 0.969 143 R CA -0.724 55.477 56.100 0.169 0.000 0.918 143 R CB 1.337 31.765 30.300 0.214 0.000 1.175 143 R HN 0.425 nan 8.270 nan 0.000 0.464 144 L N 1.772 123.240 121.223 0.408 0.000 2.388 144 L HA 0.548 4.889 4.340 0.002 0.000 0.264 144 L C -1.447 175.718 176.870 0.491 0.000 0.998 144 L CA -1.031 54.105 54.840 0.495 0.000 0.817 144 L CB 1.782 44.074 42.059 0.388 0.000 1.338 144 L HN 0.476 nan 8.230 nan 0.000 0.414 145 Y N 2.762 123.264 120.300 0.337 0.000 2.315 145 Y HA 0.432 4.984 4.550 0.002 0.000 0.324 145 Y C -1.008 174.951 175.900 0.098 0.000 1.062 145 Y CA -1.026 57.113 58.100 0.066 0.000 1.159 145 Y CB 1.869 40.054 38.460 -0.457 0.000 1.145 145 Y HN 0.424 nan 8.280 nan 0.000 0.442 146 L N 5.915 127.240 121.223 0.170 0.000 2.305 146 L HA 0.476 4.817 4.340 0.002 0.000 0.281 146 L C -0.831 176.092 176.870 0.089 0.000 1.085 146 L CA 0.117 54.879 54.840 -0.131 0.000 0.813 146 L CB 0.491 42.101 42.059 -0.748 0.000 1.157 146 L HN 0.677 nan 8.230 nan 0.000 0.436 147 Q N 5.205 125.093 119.800 0.147 0.000 2.786 147 Q HA 0.268 4.610 4.340 0.002 0.000 0.240 147 Q C -1.533 174.573 176.000 0.175 0.000 0.928 147 Q CA -0.454 55.421 55.803 0.119 0.000 0.721 147 Q CB 1.892 30.651 28.738 0.035 0.000 1.318 147 Q HN 0.522 nan 8.270 nan 0.000 0.474 148 Q N 1.281 121.170 119.800 0.148 0.000 2.304 148 Q HA 0.322 4.664 4.340 0.002 0.000 0.270 148 Q C -0.865 175.175 176.000 0.067 0.000 1.035 148 Q CA -0.372 55.486 55.803 0.092 0.000 0.781 148 Q CB 2.091 30.875 28.738 0.076 0.000 1.261 148 Q HN 0.439 nan 8.270 nan 0.000 0.444 149 T N 3.234 117.804 114.554 0.027 0.000 2.870 149 T HA 0.377 4.728 4.350 0.002 0.000 0.300 149 T C -0.192 174.488 174.700 -0.035 0.000 0.989 149 T CA -0.389 61.728 62.100 0.029 0.000 1.139 149 T CB 0.058 68.947 68.868 0.035 0.000 0.920 149 T HN 0.588 nan 8.240 nan 0.000 0.537 150 L N 5.780 127.001 121.223 -0.005 0.000 2.313 150 L HA 0.340 4.682 4.340 0.002 0.000 0.282 150 L C 0.845 177.635 176.870 -0.134 0.000 1.092 150 L CA -0.660 54.144 54.840 -0.062 0.000 0.831 150 L CB 0.246 42.302 42.059 -0.005 0.000 1.159 150 L HN 0.873 nan 8.230 nan 0.000 0.442 151 N N 0.464 119.063 118.700 -0.167 0.000 3.223 151 N HA 0.297 5.038 4.740 0.002 0.000 0.350 151 N C -0.237 175.167 175.510 -0.177 0.000 1.425 151 N CA -0.659 52.297 53.050 -0.157 0.000 0.668 151 N CB 0.484 38.882 38.487 -0.149 0.000 1.435 151 N HN 0.255 nan 8.380 nan 0.000 0.569 152 D N -1.866 118.448 120.400 -0.142 0.000 2.398 152 D HA 0.053 4.694 4.640 0.002 0.000 0.210 152 D C 0.976 177.211 176.300 -0.108 0.000 1.094 152 D CA 0.532 54.454 54.000 -0.130 0.000 0.839 152 D CB -0.181 40.557 40.800 -0.102 0.000 0.963 152 D HN 0.720 nan 8.370 nan 0.000 0.506 153 T N -1.280 113.209 114.554 -0.108 0.000 3.051 153 T HA -0.046 4.305 4.350 0.002 0.000 0.269 153 T C 1.225 175.880 174.700 -0.075 0.000 1.127 153 T CA 0.134 62.184 62.100 -0.082 0.000 1.107 153 T CB -0.662 68.158 68.868 -0.081 0.000 0.898 153 T HN 0.025 nan 8.240 nan 0.000 0.517 154 V N 0.420 120.274 119.914 -0.100 0.000 2.843 154 V HA 0.681 4.802 4.120 0.002 0.000 0.305 154 V C 0.971 177.008 176.094 -0.094 0.000 1.065 154 V CA -0.762 61.481 62.300 -0.095 0.000 1.116 154 V CB 0.145 31.893 31.823 -0.125 0.000 0.968 154 V HN 0.397 nan 8.190 nan 0.000 0.487 155 G N 3.308 112.046 108.800 -0.104 0.000 2.621 155 G HA2 0.310 4.271 3.960 0.002 0.000 0.271 155 G HA3 0.310 4.271 3.960 0.002 0.000 0.271 155 G C 0.510 175.360 174.900 -0.083 0.000 1.236 155 G CA -0.360 44.681 45.100 -0.099 0.000 0.958 155 G HN 0.897 nan 8.290 nan 0.000 0.512 156 R N -0.610 119.849 120.500 -0.068 0.000 2.073 156 R HA -0.042 4.299 4.340 0.002 0.000 0.234 156 R C 2.596 178.892 176.300 -0.007 0.000 1.134 156 R CA 1.399 57.479 56.100 -0.034 0.000 0.952 156 R CB -0.053 30.230 30.300 -0.028 0.000 0.850 156 R HN 0.290 nan 8.270 nan 0.000 0.433 157 K N 0.147 120.528 120.400 -0.031 0.000 2.155 157 K HA -0.020 4.301 4.320 0.002 0.000 0.203 157 K C 1.899 178.561 176.600 0.104 0.000 1.052 157 K CA 0.803 57.109 56.287 0.032 0.000 0.948 157 K CB -0.005 32.477 32.500 -0.030 0.000 0.728 157 K HN 0.172 nan 8.250 nan 0.000 0.448 158 I N 0.742 121.317 120.570 0.008 0.000 2.439 158 I HA -0.154 4.017 4.170 0.002 0.000 0.251 158 I C 2.330 178.540 176.117 0.156 0.000 1.139 158 I CA 0.775 62.125 61.300 0.083 0.000 1.438 158 I CB -1.102 36.833 38.000 -0.108 0.000 1.085 158 I HN -0.194 nan 8.210 nan 0.000 0.427 159 V N 0.317 120.267 119.914 0.060 0.000 2.427 159 V HA -0.226 3.895 4.120 0.002 0.000 0.248 159 V C 2.614 178.793 176.094 0.143 0.000 1.051 159 V CA 1.258 63.590 62.300 0.053 0.000 1.048 159 V CB -0.312 31.507 31.823 -0.006 0.000 0.666 159 V HN 0.297 nan 8.190 nan 0.000 0.456 160 M N -0.681 119.002 119.600 0.138 0.000 2.123 160 M HA -0.102 4.379 4.480 0.002 0.000 0.263 160 M C 2.041 178.446 176.300 0.176 0.000 1.069 160 M CA 1.561 56.949 55.300 0.147 0.000 1.133 160 M CB -1.148 31.533 32.600 0.135 0.000 1.356 160 M HN 0.361 nan 8.290 nan 0.000 0.415 161 D N -0.011 120.536 120.400 0.244 0.000 2.116 161 D HA -0.199 4.443 4.640 0.002 0.000 0.193 161 D C 1.820 178.084 176.300 -0.059 0.000 0.998 161 D CA 1.253 55.403 54.000 0.250 0.000 0.836 161 D CB -0.624 40.529 40.800 0.589 0.000 0.951 161 D HN 0.271 nan 8.370 nan 0.000 0.449 162 F N 1.152 120.906 119.950 -0.326 0.000 2.161 162 F HA -0.122 4.406 4.527 0.002 0.000 0.300 162 F C 2.286 177.877 175.800 -0.349 0.000 1.089 162 F CA 0.971 58.447 58.000 -0.874 0.000 1.282 162 F CB -0.117 38.707 39.000 -0.293 0.000 1.010 162 F HN -0.106 nan 8.300 nan 0.000 0.485 163 L N -0.676 120.654 121.223 0.179 0.000 2.083 163 L HA -0.151 4.191 4.340 0.002 0.000 0.209 163 L C 2.385 179.433 176.870 0.296 0.000 1.083 163 L CA 1.270 56.285 54.840 0.291 0.000 0.752 163 L CB -1.307 40.872 42.059 0.200 0.000 0.899 163 L HN 0.266 nan 8.230 nan 0.000 0.433 164 G N -0.946 107.961 108.800 0.177 0.000 3.061 164 G HA2 -0.048 3.914 3.960 0.002 0.000 0.208 164 G HA3 -0.048 3.914 3.960 0.002 0.000 0.208 164 G C 0.406 175.454 174.900 0.246 0.000 1.175 164 G CA -0.370 44.854 45.100 0.207 0.000 0.812 164 G HN -0.024 nan 8.290 nan 0.000 0.523 165 F N 0.291 120.168 119.950 -0.122 0.000 2.440 165 F HA 0.244 4.772 4.527 0.001 0.000 0.323 165 F C 0.853 176.325 175.800 -0.547 0.000 1.192 165 F CA -1.838 55.871 58.000 -0.486 0.000 1.252 165 F CB 0.484 38.922 39.000 -0.937 0.000 1.214 165 F HN -0.010 nan 8.300 nan 0.000 0.578 166 N N 1.575 120.075 118.700 -0.334 0.000 2.968 166 N HA -0.008 4.734 4.740 0.002 0.000 0.271 166 N C 0.589 175.996 175.510 -0.172 0.000 1.174 166 N CA -0.069 52.866 53.050 -0.192 0.000 1.096 166 N CB -0.347 38.036 38.487 -0.174 0.000 1.403 166 N HN 0.483 nan 8.380 nan 0.000 0.522 167 W N 1.286 122.654 121.300 0.114 0.000 2.402 167 W HA -0.080 4.582 4.660 0.003 0.000 0.286 167 W C 2.118 178.669 176.519 0.053 0.000 1.221 167 W CA 0.218 57.624 57.345 0.102 0.000 1.257 167 W CB -0.197 29.331 29.460 0.113 0.000 1.120 167 W HN 0.437 nan 8.180 nan 0.000 0.551 168 N N -0.189 118.651 118.700 0.232 0.000 2.104 168 N HA -0.273 4.469 4.740 0.002 0.000 0.190 168 N C 1.419 176.958 175.510 0.048 0.000 1.024 168 N CA 2.073 55.197 53.050 0.124 0.000 0.853 168 N CB -0.713 37.832 38.487 0.097 0.000 1.008 168 N HN 0.270 nan 8.380 nan 0.000 0.424 169 W N 0.573 121.812 121.300 -0.101 0.000 2.408 169 W HA 0.143 4.806 4.660 0.004 0.000 0.311 169 W C 2.153 178.537 176.519 -0.226 0.000 1.190 169 W CA 0.942 58.175 57.345 -0.188 0.000 1.321 169 W CB -0.652 28.649 29.460 -0.266 0.000 1.143 169 W HN 0.088 nan 8.180 nan 0.000 0.501 170 I N 1.243 121.628 120.570 -0.309 0.000 2.315 170 I HA -0.325 3.846 4.170 0.002 0.000 0.248 170 I C 1.771 177.682 176.117 -0.343 0.000 1.117 170 I CA 1.494 62.465 61.300 -0.550 0.000 1.404 170 I CB -0.443 37.442 38.000 -0.190 0.000 1.071 170 I HN 0.017 nan 8.210 nan 0.000 0.419 171 N N 1.144 119.806 118.700 -0.064 0.000 2.149 171 N HA -0.244 4.497 4.740 0.002 0.000 0.188 171 N C 1.732 177.129 175.510 -0.188 0.000 1.019 171 N CA 1.253 54.293 53.050 -0.017 0.000 0.857 171 N CB -0.297 38.250 38.487 0.101 0.000 0.997 171 N HN 0.321 nan 8.380 nan 0.000 0.426 172 K N 0.486 120.714 120.400 -0.286 0.000 2.057 172 K HA -0.050 4.271 4.320 0.002 0.000 0.207 172 K C 1.943 178.249 176.600 -0.490 0.000 1.049 172 K CA 0.931 57.016 56.287 -0.335 0.000 0.931 172 K CB 0.149 32.452 32.500 -0.328 0.000 0.714 172 K HN 0.117 nan 8.250 nan 0.000 0.440 173 Q N 0.376 119.734 119.800 -0.736 0.000 2.050 173 Q HA -0.239 4.102 4.340 0.002 0.000 0.202 173 Q C 2.090 177.563 176.000 -0.878 0.000 0.980 173 Q CA 1.532 56.816 55.803 -0.866 0.000 0.840 173 Q CB -0.294 27.790 28.738 -1.090 0.000 0.898 173 Q HN 0.477 nan 8.270 nan 0.000 0.424 174 Q N -0.138 119.234 119.800 -0.713 0.000 2.096 174 Q HA -0.184 4.157 4.340 0.002 0.000 0.208 174 Q C 1.924 177.686 176.000 -0.397 0.000 0.993 174 Q CA 1.977 57.456 55.803 -0.540 0.000 0.862 174 Q CB -0.421 28.188 28.738 -0.215 0.000 0.915 174 Q HN 0.411 nan 8.270 nan 0.000 0.416 175 G N 0.620 109.241 108.800 -0.298 0.000 2.433 175 G HA2 -0.256 3.705 3.960 0.002 0.000 0.216 175 G HA3 -0.256 3.705 3.960 0.002 0.000 0.216 175 G C 1.321 176.064 174.900 -0.261 0.000 1.186 175 G CA 0.946 45.918 45.100 -0.212 0.000 0.779 175 G HN 0.333 nan 8.290 nan 0.000 0.543 176 K N -0.194 120.002 120.400 -0.339 0.000 2.152 176 K HA -0.025 4.296 4.320 0.002 0.000 0.206 176 K C 2.382 178.776 176.600 -0.342 0.000 1.048 176 K CA 0.847 56.947 56.287 -0.311 0.000 0.933 176 K CB 0.015 32.309 32.500 -0.343 0.000 0.721 176 K HN 0.026 nan 8.250 nan 0.000 0.447 177 R N -0.685 119.496 120.500 -0.532 0.000 2.317 177 R HA 0.102 4.444 4.340 0.002 0.000 0.208 177 R C 0.991 177.114 176.300 -0.296 0.000 0.914 177 R CA 0.695 56.448 56.100 -0.579 0.000 1.060 177 R CB 0.112 29.584 30.300 -1.380 0.000 1.015 177 R HN 0.398 nan 8.270 nan 0.000 0.498 178 G N 0.921 109.604 108.800 -0.194 0.000 2.187 178 G HA2 -0.235 3.726 3.960 0.002 0.000 0.261 178 G HA3 -0.235 3.726 3.960 0.002 0.000 0.261 178 G C -0.136 174.857 174.900 0.155 0.000 1.000 178 G CA 0.298 45.391 45.100 -0.012 0.000 0.718 178 G HN 0.167 nan 8.290 nan 0.000 0.519 179 W N 0.179 121.468 121.300 -0.020 0.000 2.089 179 W HA 0.535 5.196 4.660 0.002 0.000 0.355 179 W C 1.303 177.872 176.519 0.084 0.000 1.305 179 W CA -0.256 57.107 57.345 0.031 0.000 1.281 179 W CB -0.256 29.206 29.460 0.003 0.000 1.183 179 W HN 0.307 nan 8.180 nan 0.000 0.604 180 G N 0.232 109.257 108.800 0.375 0.000 2.580 180 G HA2 0.141 4.102 3.960 0.002 0.000 0.225 180 G HA3 0.141 4.102 3.960 0.002 0.000 0.225 180 G C -0.305 174.804 174.900 0.349 0.000 1.521 180 G CA -0.511 44.751 45.100 0.271 0.000 1.068 180 G HN 0.476 nan 8.290 nan 0.000 0.564 181 Q N -0.733 119.217 119.800 0.250 0.000 2.354 181 Q HA 0.272 4.613 4.340 0.002 0.000 0.244 181 Q C -0.437 175.692 176.000 0.214 0.000 0.969 181 Q CA -0.755 55.189 55.803 0.234 0.000 0.885 181 Q CB 1.193 30.006 28.738 0.124 0.000 1.241 181 Q HN 0.357 nan 8.270 nan 0.000 0.461 182 L N 4.233 125.528 121.223 0.122 0.000 2.530 182 L HA 0.039 4.380 4.340 0.002 0.000 0.273 182 L C 1.015 177.838 176.870 -0.078 0.000 1.141 182 L CA 0.822 55.492 54.840 -0.283 0.000 0.905 182 L CB 0.558 42.534 42.059 -0.139 0.000 1.202 182 L HN 0.927 nan 8.230 nan 0.000 0.473 183 T N 0.163 114.679 114.554 -0.063 0.000 2.937 183 T HA 0.168 4.519 4.350 0.002 0.000 0.260 183 T C 0.681 175.405 174.700 0.040 0.000 1.051 183 T CA 0.567 62.666 62.100 -0.001 0.000 1.141 183 T CB -0.226 68.625 68.868 -0.028 0.000 0.879 183 T HN 0.757 nan 8.240 nan 0.000 0.459 184 S N -0.281 115.484 115.700 0.108 0.000 2.587 184 S HA 0.549 5.021 4.470 0.002 0.000 0.269 184 S C -2.108 172.594 174.600 0.171 0.000 1.154 184 S CA -1.279 57.010 58.200 0.148 0.000 0.824 184 S CB 1.086 64.380 63.200 0.157 0.000 1.118 184 S HN 0.377 nan 8.310 nan 0.000 0.462 185 N N 0.047 118.818 118.700 0.119 0.000 2.354 185 N HA 0.660 5.401 4.740 0.002 0.000 0.287 185 N C -1.624 173.925 175.510 0.064 0.000 1.016 185 N CA -0.566 52.479 53.050 -0.009 0.000 0.871 185 N CB 1.703 40.212 38.487 0.037 0.000 1.299 185 N HN 0.586 nan 8.380 nan 0.000 0.482 186 L N 2.698 123.930 121.223 0.014 0.000 2.317 186 L HA 0.594 4.935 4.340 0.002 0.000 0.281 186 L C -1.420 175.464 176.870 0.024 0.000 1.024 186 L CA -0.848 54.041 54.840 0.082 0.000 0.810 186 L CB 1.260 43.424 42.059 0.176 0.000 1.240 186 L HN 0.451 nan 8.230 nan 0.000 0.427 187 L N 5.588 126.872 121.223 0.101 0.000 2.275 187 L HA 0.624 4.965 4.340 0.002 0.000 0.288 187 L C -1.407 175.537 176.870 0.123 0.000 1.046 187 L CA 0.024 54.954 54.840 0.150 0.000 0.805 187 L CB 1.071 43.280 42.059 0.250 0.000 1.193 187 L HN 0.568 nan 8.230 nan 0.000 0.426 188 L N 6.655 127.940 121.223 0.103 0.000 2.356 188 L HA 0.589 4.930 4.340 0.002 0.000 0.277 188 L C -0.756 176.267 176.870 0.254 0.000 0.996 188 L CA -0.068 54.854 54.840 0.136 0.000 0.822 188 L CB 1.801 43.894 42.059 0.056 0.000 1.256 188 L HN 0.469 nan 8.230 nan 0.000 0.413 189 I N 2.370 123.140 120.570 0.333 0.000 2.468 189 I HA 0.591 4.762 4.170 0.002 0.000 0.284 189 I C 0.128 176.445 176.117 0.333 0.000 1.038 189 I CA -0.352 61.142 61.300 0.323 0.000 1.083 189 I CB 1.893 40.101 38.000 0.347 0.000 1.223 189 I HN 0.683 nan 8.210 nan 0.000 0.443 190 G N 6.027 114.885 108.800 0.097 0.000 2.473 190 G HA2 0.725 4.687 3.960 0.002 0.000 0.321 190 G HA3 0.725 4.687 3.960 0.002 0.000 0.321 190 G C -0.580 174.249 174.900 -0.118 0.000 1.200 190 G CA -0.835 44.068 45.100 -0.328 0.000 0.963 190 G HN 0.390 nan 8.290 nan 0.000 0.483 191 M N 1.518 121.038 119.600 -0.133 0.000 2.233 191 M HA 0.180 4.662 4.480 0.002 0.000 0.350 191 M C 0.749 177.026 176.300 -0.039 0.000 1.176 191 M CA -0.277 55.001 55.300 -0.038 0.000 1.150 191 M CB 0.936 33.546 32.600 0.017 0.000 1.530 191 M HN 0.730 nan 8.290 nan 0.000 0.459 192 E N 1.192 121.398 120.200 0.010 0.000 2.568 192 E HA 0.078 4.429 4.350 0.002 0.000 0.262 192 E C 0.860 177.488 176.600 0.047 0.000 0.961 192 E CA 0.498 56.919 56.400 0.035 0.000 0.945 192 E CB -0.033 29.697 29.700 0.050 0.000 0.924 192 E HN 0.939 nan 8.360 nan 0.000 0.467 193 G N 3.080 111.916 108.800 0.060 0.000 2.268 193 G HA2 -0.289 3.673 3.960 0.002 0.000 0.240 193 G HA3 -0.289 3.673 3.960 0.002 0.000 0.240 193 G C 0.054 175.046 174.900 0.153 0.000 1.010 193 G CA 0.033 45.185 45.100 0.088 0.000 0.618 193 G HN 0.607 nan 8.290 nan 0.000 0.516 194 N N 0.412 119.174 118.700 0.102 0.000 2.356 194 N HA 0.387 5.128 4.740 0.002 0.000 0.252 194 N C -0.054 175.561 175.510 0.176 0.000 1.241 194 N CA 0.628 53.747 53.050 0.114 0.000 0.861 194 N CB 1.304 39.599 38.487 -0.320 0.000 1.075 194 N HN 0.349 nan 8.380 nan 0.000 0.461 195 V N 1.847 121.945 119.914 0.308 0.000 2.531 195 V HA 0.294 4.416 4.120 0.002 0.000 0.301 195 V C -0.065 176.177 176.094 0.246 0.000 1.034 195 V CA -0.767 61.674 62.300 0.234 0.000 0.865 195 V CB 1.992 33.993 31.823 0.298 0.000 0.995 195 V HN 0.574 nan 8.190 nan 0.000 0.424 196 T N 7.911 122.570 114.554 0.176 0.000 2.738 196 T HA 0.395 4.747 4.350 0.002 0.000 0.298 196 T C -2.486 172.215 174.700 0.001 0.000 0.962 196 T CA -1.039 61.190 62.100 0.215 0.000 0.972 196 T CB 1.382 70.371 68.868 0.201 0.000 0.928 196 T HN 0.424 nan 8.240 nan 0.000 0.474 197 P HA 0.294 nan 4.420 nan 0.000 0.274 197 P C -0.513 176.836 177.300 0.081 0.000 1.246 197 P CA -0.706 62.354 63.100 -0.068 0.000 0.795 197 P CB 0.372 32.048 31.700 -0.040 0.000 1.006 198 A N 2.271 125.090 122.820 -0.002 0.000 2.561 198 A HA 0.242 4.563 4.320 0.002 0.000 0.251 198 A C 0.589 178.408 177.584 0.392 0.000 1.062 198 A CA 0.728 52.895 52.037 0.216 0.000 0.761 198 A CB -1.068 18.037 19.000 0.175 0.000 0.986 198 A HN 0.808 nan 8.150 nan 0.000 0.510 199 H N 0.228 119.377 119.070 0.131 0.000 2.960 199 H HA 0.642 5.199 4.556 0.002 0.000 0.323 199 H C -1.401 173.727 175.328 -0.334 0.000 1.326 199 H CA -0.634 55.364 56.048 -0.083 0.000 1.124 199 H CB 0.830 30.428 29.762 -0.274 0.000 1.853 199 H HN 0.773 nan 8.280 nan 0.000 0.536 200 Y N -0.273 119.635 120.300 -0.653 0.000 2.536 200 Y HA 0.657 5.208 4.550 0.002 0.000 0.347 200 Y C -1.299 174.442 175.900 -0.266 0.000 1.000 200 Y CA -1.028 56.725 58.100 -0.578 0.000 1.051 200 Y CB 1.767 39.734 38.460 -0.820 0.000 1.259 200 Y HN 0.456 nan 8.280 nan 0.000 0.468 201 D N 1.437 121.829 120.400 -0.014 0.000 2.340 201 D HA 0.202 4.843 4.640 0.002 0.000 0.240 201 D C -0.319 175.810 176.300 -0.285 0.000 1.001 201 D CA -0.540 53.377 54.000 -0.137 0.000 0.888 201 D CB 2.157 43.003 40.800 0.077 0.000 1.310 201 D HN 0.851 nan 8.370 nan 0.000 0.474 202 E N -0.127 119.820 120.200 -0.422 0.000 2.479 202 E HA 0.025 4.376 4.350 0.002 0.000 0.193 202 E C 0.041 176.419 176.600 -0.370 0.000 1.049 202 E CA 0.206 56.237 56.400 -0.616 0.000 0.870 202 E CB 0.671 30.092 29.700 -0.464 0.000 0.944 202 E HN 0.302 nan 8.360 nan 0.000 0.492 203 Q N 0.732 120.373 119.800 -0.265 0.000 2.297 203 Q HA 0.257 4.598 4.340 0.002 0.000 0.268 203 Q C -0.210 175.741 176.000 -0.082 0.000 1.045 203 Q CA -0.788 54.920 55.803 -0.159 0.000 0.861 203 Q CB 1.494 30.142 28.738 -0.149 0.000 1.344 203 Q HN 0.005 nan 8.270 nan 0.000 0.452 204 Q N 1.529 121.192 119.800 -0.229 0.000 2.352 204 Q HA 0.174 4.515 4.340 0.002 0.000 0.260 204 Q C -0.729 175.177 176.000 -0.157 0.000 0.976 204 Q CA 0.271 55.827 55.803 -0.412 0.000 0.881 204 Q CB 0.640 28.604 28.738 -1.291 0.000 1.235 204 Q HN 0.565 nan 8.270 nan 0.000 0.419 205 N N 1.878 120.453 118.700 -0.209 0.000 2.410 205 N HA 0.336 5.077 4.740 0.002 0.000 0.287 205 N C -1.544 173.849 175.510 -0.195 0.000 1.044 205 N CA -0.335 52.612 53.050 -0.173 0.000 0.881 205 N CB 0.863 39.214 38.487 -0.226 0.000 1.405 205 N HN 0.183 nan 8.380 nan 0.000 0.490 206 F N 3.581 123.690 119.950 0.265 0.000 2.391 206 F HA 0.343 4.872 4.527 0.003 0.000 0.359 206 F C -0.234 175.688 175.800 0.202 0.000 1.122 206 F CA -0.625 57.530 58.000 0.258 0.000 1.120 206 F CB 0.436 39.575 39.000 0.232 0.000 1.142 206 F HN 0.389 nan 8.300 nan 0.000 0.483 207 F N 4.074 124.122 119.950 0.163 0.000 2.313 207 F HA 0.666 5.194 4.527 0.002 0.000 0.369 207 F C -0.133 175.693 175.800 0.044 0.000 1.109 207 F CA -0.854 57.157 58.000 0.018 0.000 1.132 207 F CB 0.350 39.313 39.000 -0.062 0.000 1.291 207 F HN 0.484 nan 8.300 nan 0.000 0.496 208 A N 5.905 128.692 122.820 -0.054 0.000 2.341 208 A HA 0.425 4.747 4.320 0.002 0.000 0.326 208 A C -0.357 177.091 177.584 -0.227 0.000 1.402 208 A CA -0.609 51.368 52.037 -0.100 0.000 0.957 208 A CB 0.240 19.203 19.000 -0.062 0.000 1.151 208 A HN 0.714 nan 8.150 nan 0.000 0.533 209 Q N 1.892 121.606 119.800 -0.142 0.000 2.327 209 Q HA 0.552 4.893 4.340 0.002 0.000 0.254 209 Q C 0.040 175.929 176.000 -0.185 0.000 0.952 209 Q CA 0.440 56.153 55.803 -0.150 0.000 0.884 209 Q CB 0.694 29.411 28.738 -0.035 0.000 1.224 209 Q HN 0.693 nan 8.270 nan 0.000 0.422 210 I N 1.304 121.770 120.570 -0.173 0.000 4.046 210 I HA 0.257 4.428 4.170 0.002 0.000 0.285 210 I C 0.083 176.125 176.117 -0.125 0.000 1.183 210 I CA -0.094 61.100 61.300 -0.178 0.000 1.337 210 I CB 0.578 38.480 38.000 -0.164 0.000 1.478 210 I HN 0.437 nan 8.210 nan 0.000 0.452 211 K N 0.942 121.294 120.400 -0.080 0.000 2.501 211 K HA 0.527 4.848 4.320 0.002 0.000 0.252 211 K C -0.378 176.172 176.600 -0.083 0.000 0.934 211 K CA 0.171 56.423 56.287 -0.058 0.000 0.797 211 K CB 2.044 34.566 32.500 0.037 0.000 1.270 211 K HN 0.208 nan 8.250 nan 0.000 0.431 212 G N 1.804 110.523 108.800 -0.134 0.000 2.741 212 G HA2 -0.268 3.694 3.960 0.002 0.000 0.222 212 G HA3 -0.268 3.694 3.960 0.002 0.000 0.222 212 G C -1.641 173.067 174.900 -0.320 0.000 1.364 212 G CA -0.432 44.620 45.100 -0.080 0.000 0.866 212 G HN 0.485 nan 8.290 nan 0.000 0.555 213 Y N 0.218 120.554 120.300 0.060 0.000 2.462 213 Y HA 0.704 5.254 4.550 0.001 0.000 0.346 213 Y C 0.682 176.588 175.900 0.009 0.000 0.976 213 Y CA -0.662 57.450 58.100 0.019 0.000 1.044 213 Y CB 2.466 40.907 38.460 -0.032 0.000 1.230 213 Y HN 0.548 nan 8.280 nan 0.000 0.455 214 K N 2.453 122.940 120.400 0.145 0.000 2.427 214 K HA 0.438 4.759 4.320 0.002 0.000 0.252 214 K C -1.009 175.624 176.600 0.055 0.000 0.931 214 K CA -1.081 55.287 56.287 0.134 0.000 0.793 214 K CB 2.655 35.304 32.500 0.248 0.000 1.211 214 K HN 0.541 nan 8.250 nan 0.000 0.426 215 R N 2.702 123.226 120.500 0.039 0.000 2.265 215 R HA 0.329 4.671 4.340 0.002 0.000 0.319 215 R C -1.270 175.089 176.300 0.099 0.000 1.006 215 R CA -0.351 55.760 56.100 0.017 0.000 0.880 215 R CB 0.520 30.838 30.300 0.029 0.000 1.077 215 R HN 0.670 nan 8.270 nan 0.000 0.454 216 C N 6.923 126.248 119.300 0.042 0.000 2.301 216 C HA 0.495 4.957 4.460 0.002 0.000 0.323 216 C C 0.040 175.074 174.990 0.074 0.000 1.265 216 C CA -0.792 58.233 59.018 0.013 0.000 1.503 216 C CB -0.016 27.617 27.740 -0.178 0.000 2.195 216 C HN 0.719 nan 8.230 nan 0.000 0.477 217 I N 4.558 125.227 120.570 0.165 0.000 2.355 217 I HA 0.387 4.558 4.170 0.002 0.000 0.288 217 I C -0.688 175.422 176.117 -0.012 0.000 0.999 217 I CA -0.283 61.064 61.300 0.078 0.000 1.163 217 I CB 0.901 38.980 38.000 0.131 0.000 1.316 217 I HN 0.314 nan 8.210 nan 0.000 0.454 218 L N 7.039 128.212 121.223 -0.083 0.000 2.334 218 L HA 0.580 4.922 4.340 0.002 0.000 0.276 218 L C -0.772 176.031 176.870 -0.111 0.000 1.014 218 L CA -0.148 54.746 54.840 0.090 0.000 0.815 218 L CB 1.247 43.461 42.059 0.259 0.000 1.268 218 L HN 0.268 nan 8.230 nan 0.000 0.428 219 F N 2.691 122.887 119.950 0.410 0.000 2.540 219 F HA 0.601 5.130 4.527 0.003 0.000 0.317 219 F C -2.085 173.646 175.800 -0.114 0.000 1.104 219 F CA -2.335 55.783 58.000 0.197 0.000 0.913 219 F CB 1.366 40.370 39.000 0.007 0.000 1.170 219 F HN 0.306 nan 8.300 nan 0.000 0.450 220 P HA 0.134 nan 4.420 nan 0.000 0.272 220 P C -2.241 174.771 177.300 -0.481 0.000 1.230 220 P CA -1.376 60.955 63.100 -1.281 0.000 0.788 220 P CB 0.428 31.587 31.700 -0.901 0.000 0.949 221 P HA -0.174 nan 4.420 nan 0.000 0.219 221 P C 0.814 178.106 177.300 -0.013 0.000 1.146 221 P CA 1.500 64.518 63.100 -0.137 0.000 0.808 221 P CB -0.320 31.286 31.700 -0.157 0.000 0.779 222 D N -0.899 119.444 120.400 -0.094 0.000 2.378 222 D HA -0.147 4.494 4.640 0.002 0.000 0.227 222 D C 1.267 177.551 176.300 -0.026 0.000 1.012 222 D CA 0.727 54.698 54.000 -0.049 0.000 0.905 222 D CB -0.960 39.802 40.800 -0.063 0.000 0.895 222 D HN 0.222 nan 8.370 nan 0.000 0.532 223 Q N -1.064 118.718 119.800 -0.029 0.000 2.246 223 Q HA 0.117 4.458 4.340 0.002 0.000 0.202 223 Q C 0.680 176.590 176.000 -0.149 0.000 0.883 223 Q CA -0.492 55.241 55.803 -0.116 0.000 0.952 223 Q CB -0.159 28.473 28.738 -0.176 0.000 1.078 223 Q HN 0.263 nan 8.270 nan 0.000 0.493 224 F N 2.194 122.095 119.950 -0.081 0.000 2.085 224 F HA -0.305 4.223 4.527 0.002 0.000 0.299 224 F C 1.488 177.139 175.800 -0.248 0.000 1.096 224 F CA 2.052 60.039 58.000 -0.022 0.000 1.227 224 F CB 0.287 39.306 39.000 0.031 0.000 0.983 224 F HN 0.105 nan 8.300 nan 0.000 0.482 225 E N -0.883 119.354 120.200 0.062 0.000 2.267 225 E HA -0.190 4.161 4.350 0.002 0.000 0.197 225 E C 2.084 178.345 176.600 -0.565 0.000 0.998 225 E CA 1.414 57.698 56.400 -0.194 0.000 0.830 225 E CB -0.589 29.061 29.700 -0.083 0.000 0.751 225 E HN 0.443 nan 8.360 nan 0.000 0.491 226 C N -0.550 118.475 119.300 -0.459 0.000 2.673 226 C HA 0.235 4.696 4.460 0.002 0.000 0.264 226 C C 1.854 176.627 174.990 -0.361 0.000 1.304 226 C CA -0.071 58.720 59.018 -0.378 0.000 1.727 226 C CB -0.441 27.102 27.740 -0.329 0.000 1.932 226 C HN 0.363 nan 8.230 nan 0.000 0.563 227 L N -1.923 118.894 121.223 -0.676 0.000 2.701 227 L HA 0.242 4.584 4.340 0.002 0.000 0.238 227 L C -0.138 176.418 176.870 -0.525 0.000 1.106 227 L CA -0.008 54.397 54.840 -0.726 0.000 0.898 227 L CB 0.022 41.136 42.059 -1.575 0.000 1.188 227 L HN 0.236 nan 8.230 nan 0.000 0.508 228 Y N -0.145 119.840 120.300 -0.524 0.000 2.988 228 Y HA -0.171 4.380 4.550 0.002 0.000 0.193 228 Y C -1.988 173.694 175.900 -0.364 0.000 1.388 228 Y CA -1.072 56.789 58.100 -0.398 0.000 0.904 228 Y CB -1.920 36.312 38.460 -0.381 0.000 1.297 228 Y HN 0.178 nan 8.280 nan 0.000 0.432 229 P HA -0.056 nan 4.420 nan 0.000 0.265 229 P C 0.160 177.487 177.300 0.044 0.000 1.193 229 P CA 0.210 63.368 63.100 0.096 0.000 0.765 229 P CB 0.566 32.414 31.700 0.246 0.000 0.823 230 Y N 2.854 123.147 120.300 -0.011 0.000 2.812 230 Y HA -0.050 4.501 4.550 0.002 0.000 0.348 230 Y C -1.043 174.877 175.900 0.033 0.000 1.274 230 Y CA -0.576 57.481 58.100 -0.072 0.000 1.489 230 Y CB -1.572 36.742 38.460 -0.245 0.000 1.348 230 Y HN 0.387 nan 8.280 nan 0.000 0.646 231 P HA -0.102 nan 4.420 nan 0.000 0.264 231 P C 0.688 178.109 177.300 0.203 0.000 1.179 231 P CA 0.279 63.537 63.100 0.263 0.000 0.763 231 P CB 0.536 32.456 31.700 0.366 0.000 0.806 232 V N 2.567 122.563 119.914 0.136 0.000 2.324 232 V HA -0.275 3.846 4.120 0.002 0.000 0.250 232 V C 1.530 177.564 176.094 -0.100 0.000 1.060 232 V CA 2.080 64.364 62.300 -0.027 0.000 1.042 232 V CB -1.465 30.279 31.823 -0.131 0.000 0.650 232 V HN 0.673 nan 8.190 nan 0.000 0.450 233 H N -2.535 116.613 119.070 0.130 0.000 2.547 233 H HA 0.094 4.651 4.556 0.002 0.000 0.266 233 H C 1.132 176.442 175.328 -0.030 0.000 0.988 233 H CA 0.059 56.176 56.048 0.115 0.000 1.147 233 H CB -0.218 29.677 29.762 0.221 0.000 1.365 233 H HN 0.428 nan 8.280 nan 0.000 0.589 234 H N 1.062 120.011 119.070 -0.202 0.000 2.707 234 H HA -0.005 4.553 4.556 0.002 0.000 0.359 234 H C -1.651 173.345 175.328 -0.553 0.000 1.113 234 H CA -1.906 53.668 56.048 -0.790 0.000 1.422 234 H CB 1.483 30.909 29.762 -0.559 0.000 1.443 234 H HN 0.050 nan 8.280 nan 0.000 0.591 235 P HA -0.107 nan 4.420 nan 0.000 0.220 235 P C 0.544 177.744 177.300 -0.166 0.000 1.144 235 P CA 1.203 64.055 63.100 -0.413 0.000 0.800 235 P CB 0.221 31.577 31.700 -0.573 0.000 0.772 236 C N -1.462 117.778 119.300 -0.100 0.000 2.589 236 C HA 0.215 4.676 4.460 0.002 0.000 0.307 236 C C 0.782 175.627 174.990 -0.240 0.000 1.328 236 C CA -1.042 57.749 59.018 -0.377 0.000 1.742 236 C CB -2.160 24.970 27.740 -1.017 0.000 2.037 236 C HN 0.221 nan 8.230 nan 0.000 0.592 237 D N 1.373 121.695 120.400 -0.129 0.000 2.730 237 D HA -0.096 4.545 4.640 0.002 0.000 0.225 237 D C 1.137 177.327 176.300 -0.184 0.000 1.107 237 D CA 1.302 55.246 54.000 -0.092 0.000 0.837 237 D CB 0.403 41.131 40.800 -0.120 0.000 1.171 237 D HN 0.508 nan 8.370 nan 0.000 0.498 238 R N 0.451 120.833 120.500 -0.196 0.000 3.584 238 R HA -0.204 4.137 4.340 0.002 0.000 0.488 238 R C -0.126 176.010 176.300 -0.274 0.000 0.869 238 R CA 0.758 56.532 56.100 -0.543 0.000 1.325 238 R CB -1.668 28.140 30.300 -0.820 0.000 2.015 238 R HN 0.623 nan 8.270 nan 0.000 0.489 239 Q N 0.688 120.500 119.800 0.021 0.000 2.226 239 Q HA 0.472 4.813 4.340 0.002 0.000 0.256 239 Q C -0.175 176.048 176.000 0.373 0.000 0.962 239 Q CA -0.356 55.566 55.803 0.198 0.000 0.887 239 Q CB 2.066 30.861 28.738 0.095 0.000 1.282 239 Q HN 0.015 nan 8.270 nan 0.000 0.449 240 S N 0.649 116.565 115.700 0.360 0.000 2.562 240 S HA -0.032 4.440 4.470 0.002 0.000 0.281 240 S C 0.677 175.194 174.600 -0.139 0.000 1.333 240 S CA 0.035 58.269 58.200 0.057 0.000 1.052 240 S CB 0.568 63.729 63.200 -0.063 0.000 0.884 240 S HN 0.611 nan 8.310 nan 0.000 0.506 241 Q N 1.972 121.457 119.800 -0.524 0.000 2.435 241 Q HA 0.078 4.420 4.340 0.002 0.000 0.207 241 Q C -0.024 175.552 176.000 -0.706 0.000 0.956 241 Q CA 0.331 55.671 55.803 -0.771 0.000 0.917 241 Q CB 0.177 28.376 28.738 -0.898 0.000 0.997 241 Q HN 0.510 nan 8.270 nan 0.000 0.497 242 V N 2.326 121.766 119.914 -0.790 0.000 2.488 242 V HA 0.014 4.135 4.120 0.002 0.000 0.277 242 V C -0.018 175.904 176.094 -0.287 0.000 1.046 242 V CA -0.543 61.289 62.300 -0.780 0.000 0.986 242 V CB 1.058 32.254 31.823 -1.045 0.000 0.989 242 V HN 0.090 nan 8.190 nan 0.000 0.475 243 D N 3.974 124.277 120.400 -0.161 0.000 2.344 243 D HA 0.126 4.767 4.640 0.002 0.000 0.253 243 D C 0.666 177.041 176.300 0.125 0.000 1.255 243 D CA -0.209 53.803 54.000 0.021 0.000 0.894 243 D CB 0.628 41.443 40.800 0.025 0.000 1.067 243 D HN 0.340 nan 8.370 nan 0.000 0.492 244 F N 1.851 121.786 119.950 -0.024 0.000 2.333 244 F HA -0.107 4.421 4.527 0.002 0.000 0.300 244 F C 1.931 177.934 175.800 0.339 0.000 1.083 244 F CA 0.680 58.758 58.000 0.129 0.000 1.395 244 F CB -0.106 38.965 39.000 0.118 0.000 1.056 244 F HN 0.419 nan 8.300 nan 0.000 0.529 245 D N -1.146 119.541 120.400 0.477 0.000 2.249 245 D HA -0.061 4.580 4.640 0.002 0.000 0.205 245 D C 0.529 176.952 176.300 0.205 0.000 0.962 245 D CA 0.878 55.100 54.000 0.370 0.000 0.860 245 D CB -0.095 40.917 40.800 0.355 0.000 0.955 245 D HN 0.121 nan 8.370 nan 0.000 0.505 246 N N 0.471 119.247 118.700 0.126 0.000 2.725 246 N HA 0.169 4.910 4.740 0.002 0.000 0.248 246 N C -2.877 172.585 175.510 -0.080 0.000 1.402 246 N CA -1.407 51.662 53.050 0.031 0.000 0.766 246 N CB 1.194 39.703 38.487 0.035 0.000 1.223 246 N HN -0.216 nan 8.380 nan 0.000 0.515 247 P HA 0.144 nan 4.420 nan 0.000 0.276 247 P C -0.602 176.376 177.300 -0.536 0.000 1.235 247 P CA -0.041 62.798 63.100 -0.436 0.000 0.772 247 P CB 0.734 32.099 31.700 -0.558 0.000 0.871 248 D N 2.645 122.881 120.400 -0.273 0.000 2.468 248 D HA 0.048 4.690 4.640 0.002 0.000 0.218 248 D C 0.239 176.424 176.300 -0.191 0.000 1.155 248 D CA -0.364 53.507 54.000 -0.216 0.000 0.924 248 D CB 0.043 40.752 40.800 -0.152 0.000 1.029 248 D HN 0.213 nan 8.370 nan 0.000 0.515 249 Y N 1.613 121.923 120.300 0.018 0.000 2.509 249 Y HA -0.019 4.532 4.550 0.002 0.000 0.293 249 Y C 2.067 177.934 175.900 -0.054 0.000 1.133 249 Y CA 0.478 58.596 58.100 0.029 0.000 1.283 249 Y CB 0.007 38.506 38.460 0.064 0.000 1.001 249 Y HN 0.450 nan 8.280 nan 0.000 0.555 250 E N -0.083 120.124 120.200 0.011 0.000 2.072 250 E HA -0.128 4.224 4.350 0.002 0.000 0.190 250 E C 2.112 178.572 176.600 -0.233 0.000 0.982 250 E CA 0.733 57.088 56.400 -0.076 0.000 0.803 250 E CB -0.058 29.592 29.700 -0.083 0.000 0.755 250 E HN 0.437 nan 8.360 nan 0.000 0.453 251 R N -0.234 119.965 120.500 -0.502 0.000 2.119 251 R HA 0.009 4.350 4.340 0.002 0.000 0.222 251 R C 0.240 175.924 176.300 -1.027 0.000 1.088 251 R CA 0.665 56.217 56.100 -0.913 0.000 0.984 251 R CB 0.237 29.616 30.300 -1.535 0.000 0.884 251 R HN 0.053 nan 8.270 nan 0.000 0.447 252 F N 0.417 120.122 119.950 -0.409 0.000 2.542 252 F HA 0.331 4.859 4.527 0.002 0.000 0.323 252 F C -1.811 173.973 175.800 -0.025 0.000 1.411 252 F CA -2.912 54.654 58.000 -0.724 0.000 1.124 252 F CB 1.174 39.691 39.000 -0.805 0.000 1.331 252 F HN -0.164 nan 8.300 nan 0.000 0.560 253 P HA -0.145 nan 4.420 nan 0.000 0.217 253 P C 0.636 178.121 177.300 0.309 0.000 1.150 253 P CA 1.499 64.754 63.100 0.260 0.000 0.832 253 P CB 0.253 32.048 31.700 0.158 0.000 0.787 254 N N -1.367 117.579 118.700 0.410 0.000 2.571 254 N HA -0.044 4.697 4.740 0.002 0.000 0.189 254 N C 1.186 176.837 175.510 0.235 0.000 1.154 254 N CA -0.066 53.131 53.050 0.244 0.000 0.907 254 N CB -0.722 37.837 38.487 0.120 0.000 0.977 254 N HN 0.013 nan 8.380 nan 0.000 0.449 255 F N 1.744 121.852 119.950 0.263 0.000 2.365 255 F HA -0.074 4.454 4.527 0.002 0.000 0.300 255 F C 1.880 177.735 175.800 0.092 0.000 1.090 255 F CA 1.131 59.194 58.000 0.106 0.000 1.408 255 F CB 0.006 39.092 39.000 0.142 0.000 1.060 255 F HN 0.086 nan 8.300 nan 0.000 0.534 256 Q N -0.416 119.437 119.800 0.088 0.000 2.364 256 Q HA -0.169 4.173 4.340 0.002 0.000 0.209 256 Q C 0.959 176.870 176.000 -0.148 0.000 0.977 256 Q CA 1.530 57.261 55.803 -0.121 0.000 0.885 256 Q CB -0.318 28.296 28.738 -0.207 0.000 0.941 256 Q HN 0.550 nan 8.270 nan 0.000 0.464 257 N N -0.930 117.685 118.700 -0.142 0.000 2.205 257 N HA 0.080 4.821 4.740 0.002 0.000 0.201 257 N C -0.566 174.828 175.510 -0.193 0.000 1.128 257 N CA -0.190 52.779 53.050 -0.134 0.000 0.867 257 N CB 1.108 39.543 38.487 -0.086 0.000 0.996 257 N HN -0.089 nan 8.380 nan 0.000 0.503 258 V N 1.854 121.559 119.914 -0.348 0.000 2.529 258 V HA 0.108 4.229 4.120 0.002 0.000 0.292 258 V C -0.400 175.563 176.094 -0.218 0.000 1.028 258 V CA 0.130 62.166 62.300 -0.440 0.000 1.074 258 V CB 0.692 31.939 31.823 -0.959 0.000 0.958 258 V HN -0.118 nan 8.190 nan 0.000 0.481 259 V N 6.809 126.686 119.914 -0.061 0.000 2.444 259 V HA 0.679 4.800 4.120 0.002 0.000 0.294 259 V C 0.601 176.751 176.094 0.094 0.000 1.022 259 V CA -0.084 62.231 62.300 0.024 0.000 0.850 259 V CB 1.358 33.157 31.823 -0.041 0.000 0.992 259 V HN 0.953 nan 8.190 nan 0.000 0.426 260 G N 2.822 111.647 108.800 0.041 0.000 2.511 260 G HA2 0.633 4.594 3.960 0.002 0.000 0.316 260 G HA3 0.633 4.594 3.960 0.002 0.000 0.316 260 G C -1.616 173.161 174.900 -0.206 0.000 1.210 260 G CA -0.453 44.493 45.100 -0.257 0.000 0.969 260 G HN 0.510 nan 8.290 nan 0.000 0.492 261 Y N -0.345 119.883 120.300 -0.119 0.000 2.376 261 Y HA 0.465 5.016 4.550 0.002 0.000 0.340 261 Y C 0.380 176.265 175.900 -0.025 0.000 0.965 261 Y CA -0.709 57.393 58.100 0.003 0.000 1.078 261 Y CB 2.233 40.749 38.460 0.092 0.000 1.193 261 Y HN 0.748 nan 8.280 nan 0.000 0.452 262 E N 1.035 121.319 120.200 0.141 0.000 2.393 262 E HA 0.818 5.169 4.350 0.002 0.000 0.273 262 E C -1.574 175.077 176.600 0.086 0.000 0.918 262 E CA -0.918 55.539 56.400 0.096 0.000 0.773 262 E CB 2.859 32.616 29.700 0.095 0.000 1.275 262 E HN 0.492 nan 8.360 nan 0.000 0.451 263 T N 0.355 114.941 114.554 0.054 0.000 2.830 263 T HA 0.361 4.712 4.350 0.002 0.000 0.322 263 T C -1.890 172.805 174.700 -0.008 0.000 1.501 263 T CA -0.552 61.575 62.100 0.045 0.000 1.036 263 T CB 1.672 70.567 68.868 0.046 0.000 1.379 263 T HN 0.348 nan 8.240 nan 0.000 0.493 264 V N 3.634 123.534 119.914 -0.023 0.000 2.417 264 V HA 0.636 4.758 4.120 0.002 0.000 0.291 264 V C 0.175 176.306 176.094 0.061 0.000 1.024 264 V CA -0.672 61.559 62.300 -0.114 0.000 0.861 264 V CB 1.338 32.807 31.823 -0.589 0.000 0.985 264 V HN 0.775 nan 8.190 nan 0.000 0.436 265 V N 2.549 122.513 119.914 0.083 0.000 2.435 265 V HA 1.049 5.171 4.120 0.002 0.000 0.290 265 V C 0.369 176.518 176.094 0.092 0.000 1.030 265 V CA 0.025 62.399 62.300 0.123 0.000 0.881 265 V CB 1.045 32.955 31.823 0.144 0.000 0.983 265 V HN 0.865 nan 8.190 nan 0.000 0.445 266 G N 3.198 112.009 108.800 0.018 0.000 3.108 266 G HA2 0.729 4.690 3.960 0.002 0.000 0.268 266 G HA3 0.729 4.690 3.960 0.002 0.000 0.268 266 G C -3.161 171.591 174.900 -0.248 0.000 1.361 266 G CA -2.157 42.708 45.100 -0.392 0.000 1.047 266 G HN 0.626 nan 8.290 nan 0.000 0.540 267 P HA 0.162 nan 4.420 nan 0.000 0.256 267 P C 0.853 178.074 177.300 -0.132 0.000 1.173 267 P CA 2.096 65.079 63.100 -0.194 0.000 0.768 267 P CB 0.563 32.164 31.700 -0.165 0.000 0.758 268 G N 2.325 111.035 108.800 -0.150 0.000 2.213 268 G HA2 -0.167 3.794 3.960 0.002 0.000 0.226 268 G HA3 -0.167 3.794 3.960 0.002 0.000 0.226 268 G C -0.108 174.702 174.900 -0.151 0.000 0.992 268 G CA -0.418 44.592 45.100 -0.150 0.000 0.632 268 G HN 0.475 nan 8.290 nan 0.000 0.511 269 D N 0.371 120.710 120.400 -0.102 0.000 2.264 269 D HA 0.548 5.189 4.640 0.002 0.000 0.249 269 D C 0.169 176.430 176.300 -0.065 0.000 1.070 269 D CA -0.031 53.926 54.000 -0.072 0.000 0.912 269 D CB 2.122 42.923 40.800 0.001 0.000 1.193 269 D HN 0.157 nan 8.370 nan 0.000 0.427 270 V N 2.650 122.518 119.914 -0.077 0.000 2.409 270 V HA 0.218 4.340 4.120 0.002 0.000 0.291 270 V C -0.318 175.851 176.094 0.124 0.000 1.020 270 V CA -0.895 61.402 62.300 -0.005 0.000 0.848 270 V CB 1.621 33.336 31.823 -0.181 0.000 0.990 270 V HN 0.296 nan 8.190 nan 0.000 0.430 271 L N 6.129 127.488 121.223 0.228 0.000 2.272 271 L HA 0.503 4.844 4.340 0.002 0.000 0.289 271 L C -0.760 176.258 176.870 0.247 0.000 1.032 271 L CA -0.375 54.559 54.840 0.157 0.000 0.810 271 L CB 0.895 42.948 42.059 -0.011 0.000 1.205 271 L HN 0.655 nan 8.230 nan 0.000 0.422 272 Y N 6.634 127.007 120.300 0.123 0.000 2.486 272 Y HA 0.425 4.976 4.550 0.002 0.000 0.348 272 Y C -0.377 175.384 175.900 -0.232 0.000 1.000 272 Y CA -1.014 57.077 58.100 -0.015 0.000 1.253 272 Y CB 0.107 38.614 38.460 0.079 0.000 1.140 272 Y HN 0.529 nan 8.280 nan 0.000 0.526 273 I N 10.374 130.566 120.570 -0.630 0.000 2.287 273 I HA 0.261 4.432 4.170 0.002 0.000 0.290 273 I C -2.223 173.302 176.117 -0.987 0.000 1.069 273 I CA -2.105 58.726 61.300 -0.783 0.000 1.237 273 I CB 0.602 38.231 38.000 -0.618 0.000 1.418 273 I HN 0.471 nan 8.210 nan 0.000 0.481 274 P HA 0.048 nan 4.420 nan 0.000 0.272 274 P C 0.000 177.155 177.300 -0.243 0.000 1.223 274 P CA -0.466 62.111 63.100 -0.872 0.000 0.784 274 P CB 0.623 31.814 31.700 -0.849 0.000 0.923 275 M N 3.181 122.717 119.600 -0.108 0.000 2.255 275 M HA -0.117 4.365 4.480 0.002 0.000 0.356 275 M C 0.081 176.520 176.300 0.232 0.000 1.338 275 M CA 0.934 56.224 55.300 -0.017 0.000 0.962 275 M CB -0.702 31.872 32.600 -0.042 0.000 1.877 275 M HN 0.472 nan 8.290 nan 0.000 0.463 276 Y N 0.209 120.533 120.300 0.039 0.000 4.916 276 Y HA -0.289 4.263 4.550 0.002 0.000 0.247 276 Y C -0.499 175.375 175.900 -0.043 0.000 0.962 276 Y CA 0.936 59.010 58.100 -0.045 0.000 1.933 276 Y CB -2.016 36.360 38.460 -0.139 0.000 1.451 276 Y HN 0.688 nan 8.280 nan 0.000 0.539 277 W N 1.255 122.566 121.300 0.018 0.000 2.253 277 W HA 0.305 4.967 4.660 0.003 0.000 0.322 277 W C 0.281 176.900 176.519 0.168 0.000 1.342 277 W CA -0.498 56.894 57.345 0.079 0.000 1.218 277 W CB 0.051 29.508 29.460 -0.006 0.000 1.205 277 W HN -0.008 nan 8.180 nan 0.000 0.551 278 W N 5.060 126.574 121.300 0.357 0.000 2.181 278 W HA 0.144 4.805 4.660 0.002 0.000 0.335 278 W C 0.724 177.483 176.519 0.401 0.000 1.310 278 W CA 0.396 57.939 57.345 0.329 0.000 1.226 278 W CB 0.110 29.785 29.460 0.359 0.000 1.155 278 W HN 0.249 nan 8.180 nan 0.000 0.565 279 H N 0.564 119.771 119.070 0.228 0.000 2.894 279 H HA 0.375 4.932 4.556 0.002 0.000 0.367 279 H C -1.826 173.608 175.328 0.177 0.000 1.144 279 H CA -1.102 55.032 56.048 0.143 0.000 1.180 279 H CB 1.424 31.160 29.762 -0.043 0.000 1.758 279 H HN 0.678 nan 8.280 nan 0.000 0.541 280 H N 3.116 122.310 119.070 0.208 0.000 2.658 280 H HA 0.506 5.063 4.556 0.002 0.000 0.337 280 H C -1.334 174.097 175.328 0.172 0.000 1.009 280 H CA -0.750 55.394 56.048 0.159 0.000 1.231 280 H CB 0.762 30.620 29.762 0.160 0.000 1.508 280 H HN 0.446 nan 8.280 nan 0.000 0.517 281 I N 5.509 126.050 120.570 -0.048 0.000 2.447 281 I HA 0.211 4.382 4.170 0.002 0.000 0.287 281 I C -0.550 175.618 176.117 0.085 0.000 1.023 281 I CA -0.672 60.693 61.300 0.108 0.000 1.083 281 I CB 1.308 39.442 38.000 0.223 0.000 1.245 281 I HN 0.816 nan 8.210 nan 0.000 0.434 282 E N 3.975 124.275 120.200 0.167 0.000 2.246 282 E HA 0.501 4.853 4.350 0.002 0.000 0.266 282 E C -1.323 175.369 176.600 0.154 0.000 0.880 282 E CA -0.651 55.856 56.400 0.177 0.000 0.762 282 E CB 1.879 31.744 29.700 0.274 0.000 1.180 282 E HN 0.324 nan 8.360 nan 0.000 0.416 283 S N 4.170 119.943 115.700 0.121 0.000 2.481 283 S HA 0.177 4.648 4.470 0.002 0.000 0.276 283 S C 0.597 175.251 174.600 0.089 0.000 1.247 283 S CA -0.633 57.623 58.200 0.093 0.000 1.053 283 S CB 0.138 63.355 63.200 0.028 0.000 0.925 283 S HN 0.411 nan 8.310 nan 0.000 0.491 284 L N 4.188 125.465 121.223 0.091 0.000 2.543 284 L HA 0.028 4.370 4.340 0.002 0.000 0.285 284 L C 0.179 177.094 176.870 0.075 0.000 1.236 284 L CA -0.069 54.814 54.840 0.072 0.000 0.871 284 L CB -0.191 41.907 42.059 0.066 0.000 1.121 284 L HN 0.511 nan 8.230 nan 0.000 0.501 285 L N 4.264 125.522 121.223 0.060 0.000 2.485 285 L HA 0.027 4.368 4.340 0.002 0.000 0.275 285 L C 1.120 178.026 176.870 0.059 0.000 1.207 285 L CA -0.071 54.798 54.840 0.048 0.000 0.855 285 L CB -0.194 41.881 42.059 0.027 0.000 1.114 285 L HN 0.669 nan 8.230 nan 0.000 0.485 286 N N 2.030 120.763 118.700 0.054 0.000 2.696 286 N HA -0.192 4.549 4.740 0.002 0.000 0.249 286 N C 0.831 176.387 175.510 0.076 0.000 1.090 286 N CA 0.996 54.080 53.050 0.056 0.000 0.716 286 N CB -0.931 37.583 38.487 0.046 0.000 1.020 286 N HN 1.036 nan 8.380 nan 0.000 0.548 287 G N -0.957 107.899 108.800 0.093 0.000 3.159 287 G HA2 0.472 4.433 3.960 0.002 0.000 0.232 287 G HA3 0.472 4.433 3.960 0.002 0.000 0.232 287 G C 0.959 175.937 174.900 0.131 0.000 1.116 287 G CA 0.939 46.119 45.100 0.133 0.000 0.767 287 G HN 0.772 nan 8.290 nan 0.000 0.547 288 G N 0.312 109.166 108.800 0.091 0.000 2.693 288 G HA2 -0.094 3.868 3.960 0.002 0.000 0.226 288 G HA3 -0.094 3.868 3.960 0.002 0.000 0.226 288 G C 0.199 175.142 174.900 0.071 0.000 1.354 288 G CA -0.223 44.922 45.100 0.076 0.000 0.873 288 G HN 1.206 nan 8.290 nan 0.000 0.562 289 I N -1.104 119.506 120.570 0.065 0.000 2.720 289 I HA 0.711 4.882 4.170 0.002 0.000 0.287 289 I C 0.773 176.937 176.117 0.079 0.000 1.090 289 I CA 0.109 61.448 61.300 0.065 0.000 1.384 289 I CB 1.502 39.546 38.000 0.073 0.000 1.420 289 I HN 0.967 nan 8.210 nan 0.000 0.575 290 T N 4.530 119.129 114.554 0.075 0.000 2.855 290 T HA 0.747 5.098 4.350 0.002 0.000 0.281 290 T C -0.345 174.425 174.700 0.116 0.000 1.007 290 T CA -0.666 61.482 62.100 0.079 0.000 1.009 290 T CB 1.472 70.383 68.868 0.072 0.000 0.983 290 T HN 0.548 nan 8.240 nan 0.000 0.455 291 I N 2.003 122.630 120.570 0.095 0.000 2.533 291 I HA 0.541 4.713 4.170 0.002 0.000 0.290 291 I C -0.492 175.634 176.117 0.015 0.000 1.056 291 I CA -0.781 60.592 61.300 0.122 0.000 1.057 291 I CB 2.498 40.618 38.000 0.199 0.000 1.240 291 I HN 0.712 nan 8.210 nan 0.000 0.423 292 T N 4.419 118.960 114.554 -0.022 0.000 2.916 292 T HA 0.558 4.909 4.350 0.002 0.000 0.305 292 T C -0.823 173.781 174.700 -0.159 0.000 1.119 292 T CA -0.582 61.385 62.100 -0.222 0.000 1.008 292 T CB 2.723 71.293 68.868 -0.497 0.000 1.129 292 T HN 0.195 nan 8.240 nan 0.000 0.480 293 V N 3.019 122.797 119.914 -0.227 0.000 2.531 293 V HA 0.503 4.624 4.120 0.002 0.000 0.301 293 V C -0.569 175.350 176.094 -0.290 0.000 1.034 293 V CA -1.003 61.183 62.300 -0.191 0.000 0.865 293 V CB 1.967 33.725 31.823 -0.108 0.000 0.995 293 V HN 0.759 nan 8.190 nan 0.000 0.424 294 N N 2.709 121.179 118.700 -0.384 0.000 2.508 294 N HA 0.615 5.357 4.740 0.002 0.000 0.285 294 N C -1.133 174.132 175.510 -0.408 0.000 1.144 294 N CA -0.285 52.499 53.050 -0.444 0.000 0.978 294 N CB 1.208 39.072 38.487 -1.038 0.000 1.180 294 N HN 0.445 nan 8.380 nan 0.000 0.484 295 F N 0.822 120.658 119.950 -0.190 0.000 2.434 295 F HA 0.343 4.871 4.527 0.002 0.000 0.355 295 F C -0.306 175.498 175.800 0.006 0.000 1.115 295 F CA -0.867 57.161 58.000 0.047 0.000 1.010 295 F CB 0.812 40.022 39.000 0.351 0.000 1.234 295 F HN 0.174 nan 8.300 nan 0.000 0.439 296 W N 3.707 125.044 121.300 0.061 0.000 2.390 296 W HA 0.426 5.088 4.660 0.003 0.000 0.312 296 W C -1.037 175.307 176.519 -0.292 0.000 1.123 296 W CA -1.091 56.224 57.345 -0.049 0.000 1.202 296 W CB 1.352 30.771 29.460 -0.069 0.000 1.251 296 W HN 0.394 nan 8.180 nan 0.000 0.511 297 Y N 1.743 122.168 120.300 0.208 0.000 2.425 297 Y HA 0.237 4.788 4.550 0.002 0.000 0.344 297 Y C 0.552 176.401 175.900 -0.086 0.000 0.969 297 Y CA -1.043 57.104 58.100 0.079 0.000 1.052 297 Y CB 1.824 40.302 38.460 0.030 0.000 1.215 297 Y HN 0.143 nan 8.280 nan 0.000 0.451 298 K N 1.633 122.096 120.400 0.105 0.000 2.436 298 K HA 0.223 4.544 4.320 0.002 0.000 0.275 298 K C 0.611 177.197 176.600 -0.024 0.000 0.999 298 K CA -0.057 56.241 56.287 0.019 0.000 0.980 298 K CB 0.480 33.013 32.500 0.054 0.000 0.919 298 K HN 0.910 nan 8.250 nan 0.000 0.484 299 G N 1.183 109.928 108.800 -0.090 0.000 2.667 299 G HA2 0.317 4.279 3.960 0.002 0.000 0.250 299 G HA3 0.317 4.279 3.960 0.002 0.000 0.250 299 G C -0.305 174.667 174.900 0.119 0.000 1.212 299 G CA -0.482 44.566 45.100 -0.086 0.000 0.874 299 G HN 0.750 nan 8.290 nan 0.000 0.561 300 A N 1.110 124.076 122.820 0.243 0.000 2.586 300 A HA 0.405 4.726 4.320 0.002 0.000 0.231 300 A C -1.228 176.439 177.584 0.139 0.000 1.055 300 A CA -0.391 51.775 52.037 0.214 0.000 0.756 300 A CB -0.443 18.689 19.000 0.220 0.000 0.988 300 A HN 0.609 nan 8.150 nan 0.000 0.509 301 P HA 0.214 nan 4.420 nan 0.000 0.272 301 P C -0.286 177.060 177.300 0.077 0.000 1.223 301 P CA -0.171 62.980 63.100 0.085 0.000 0.784 301 P CB 0.082 31.823 31.700 0.068 0.000 0.923 302 T N 3.614 118.206 114.554 0.063 0.000 2.817 302 T HA 0.184 4.535 4.350 0.002 0.000 0.295 302 T C -1.761 172.956 174.700 0.028 0.000 0.958 302 T CA -0.468 61.659 62.100 0.044 0.000 1.157 302 T CB -0.954 67.931 68.868 0.028 0.000 0.898 302 T HN 0.378 nan 8.240 nan 0.000 0.536 303 P HA 0.058 nan 4.420 nan 0.000 0.270 303 P C 1.019 178.321 177.300 0.004 0.000 1.216 303 P CA -0.352 62.755 63.100 0.011 0.000 0.788 303 P CB 0.523 32.224 31.700 0.002 0.000 0.883 304 K N -0.261 120.144 120.400 0.008 0.000 2.541 304 K HA -0.292 4.029 4.320 0.002 0.000 0.098 304 K C 1.165 177.771 176.600 0.010 0.000 0.778 304 K CA 1.515 57.808 56.287 0.010 0.000 0.801 304 K CB -0.736 31.770 32.500 0.010 0.000 0.309 304 K HN 0.365 nan 8.250 nan 0.000 1.063 305 R N 0.406 120.914 120.500 0.014 0.000 2.221 305 R HA 0.306 4.647 4.340 0.002 0.000 0.157 305 R C 0.458 176.754 176.300 -0.007 0.000 0.876 305 R CA -0.112 55.998 56.100 0.016 0.000 1.500 305 R CB -0.084 30.239 30.300 0.038 0.000 1.353 305 R HN 0.429 nan 8.270 nan 0.000 0.598 306 I N -0.264 120.304 120.570 -0.003 0.000 2.577 306 I HA 0.411 4.582 4.170 0.002 0.000 0.305 306 I C -0.371 175.667 176.117 -0.132 0.000 0.986 306 I CA -0.697 60.526 61.300 -0.128 0.000 1.189 306 I CB 1.264 39.113 38.000 -0.253 0.000 1.355 306 I HN 0.573 nan 8.210 nan 0.000 0.476 307 E N 3.990 124.038 120.200 -0.254 0.000 2.129 307 E HA 0.391 4.742 4.350 0.002 0.000 0.268 307 E C -1.819 174.580 176.600 -0.336 0.000 0.900 307 E CA -0.495 55.810 56.400 -0.158 0.000 0.755 307 E CB 1.037 30.684 29.700 -0.088 0.000 1.117 307 E HN 0.500 nan 8.360 nan 0.000 0.410 308 Y N 4.008 124.291 120.300 -0.029 0.000 2.307 308 Y HA 0.220 4.772 4.550 0.002 0.000 0.324 308 Y C -0.777 175.106 175.900 -0.029 0.000 1.238 308 Y CA -1.532 56.547 58.100 -0.035 0.000 1.280 308 Y CB 0.536 38.977 38.460 -0.031 0.000 1.248 308 Y HN 0.617 nan 8.280 nan 0.000 0.508 309 P HA -0.132 nan 4.420 nan 0.000 0.215 309 P C -0.834 176.477 177.300 0.019 0.000 1.157 309 P CA 1.054 64.203 63.100 0.081 0.000 0.874 309 P CB 0.476 32.187 31.700 0.020 0.000 0.790 310 L N -2.442 118.697 121.223 -0.140 0.000 1.161 310 L HA -0.054 4.287 4.340 0.002 0.000 0.421 310 L C -0.408 176.342 176.870 -0.200 0.000 1.003 310 L CA 0.033 54.732 54.840 -0.235 0.000 1.159 310 L CB -0.840 41.098 42.059 -0.202 0.000 1.272 310 L HN -0.019 nan 8.230 nan 0.000 0.727 311 K N 2.730 122.963 120.400 -0.279 0.000 2.258 311 K HA 0.602 4.923 4.320 0.002 0.000 0.264 311 K C 1.269 177.688 176.600 -0.302 0.000 1.007 311 K CA 0.247 56.370 56.287 -0.272 0.000 0.941 311 K CB 0.597 32.880 32.500 -0.362 0.000 0.966 311 K HN 0.657 nan 8.250 nan 0.000 0.480 312 A N 2.085 124.788 122.820 -0.195 0.000 1.917 312 A HA -0.254 4.067 4.320 0.002 0.000 0.219 312 A C 2.016 179.444 177.584 -0.261 0.000 1.182 312 A CA 2.048 53.973 52.037 -0.187 0.000 0.633 312 A CB -1.079 17.852 19.000 -0.117 0.000 0.819 312 A HN 1.010 nan 8.150 nan 0.000 0.448 313 H N -1.244 117.643 119.070 -0.304 0.000 2.495 313 H HA 0.003 4.561 4.556 0.002 0.000 0.287 313 H C 1.744 176.683 175.328 -0.648 0.000 1.033 313 H CA 1.217 56.918 56.048 -0.579 0.000 1.307 313 H CB -0.300 29.112 29.762 -0.584 0.000 1.401 313 H HN 0.634 nan 8.280 nan 0.000 0.555 314 Q N 1.141 120.473 119.800 -0.780 0.000 2.119 314 Q HA -0.064 4.277 4.340 0.002 0.000 0.201 314 Q C 2.170 177.973 176.000 -0.327 0.000 0.972 314 Q CA 1.248 56.756 55.803 -0.493 0.000 0.847 314 Q CB 0.159 28.611 28.738 -0.476 0.000 0.903 314 Q HN 0.536 nan 8.270 nan 0.000 0.433 315 K N -0.014 120.194 120.400 -0.319 0.000 2.097 315 K HA -0.075 4.246 4.320 0.002 0.000 0.205 315 K C 2.069 178.482 176.600 -0.311 0.000 1.050 315 K CA 1.063 57.189 56.287 -0.268 0.000 0.938 315 K CB 0.029 32.376 32.500 -0.255 0.000 0.718 315 K HN 0.022 nan 8.250 nan 0.000 0.442 316 V N 1.649 121.348 119.914 -0.358 0.000 2.343 316 V HA -0.263 3.859 4.120 0.002 0.000 0.247 316 V C 2.416 178.425 176.094 -0.142 0.000 1.051 316 V CA 2.041 64.145 62.300 -0.326 0.000 1.036 316 V CB -0.743 30.924 31.823 -0.260 0.000 0.654 316 V HN 0.338 nan 8.190 nan 0.000 0.451 317 A N 0.114 122.830 122.820 -0.173 0.000 1.883 317 A HA -0.215 4.106 4.320 0.002 0.000 0.217 317 A C 2.197 179.762 177.584 -0.031 0.000 1.186 317 A CA 2.130 54.147 52.037 -0.033 0.000 0.624 317 A CB -0.611 18.347 19.000 -0.069 0.000 0.822 317 A HN 0.501 nan 8.150 nan 0.000 0.444 318 I N -0.759 119.758 120.570 -0.089 0.000 2.163 318 I HA -0.353 3.819 4.170 0.002 0.000 0.243 318 I C 2.763 178.845 176.117 -0.058 0.000 1.085 318 I CA 1.900 63.157 61.300 -0.071 0.000 1.347 318 I CB -0.330 37.614 38.000 -0.094 0.000 1.044 318 I HN 0.375 nan 8.210 nan 0.000 0.408 319 M N -0.381 119.162 119.600 -0.097 0.000 2.175 319 M HA -0.160 4.321 4.480 0.002 0.000 0.264 319 M C 2.445 178.757 176.300 0.020 0.000 1.063 319 M CA 1.637 56.898 55.300 -0.065 0.000 1.119 319 M CB -0.422 32.082 32.600 -0.160 0.000 1.377 319 M HN 0.111 nan 8.290 nan 0.000 0.415 320 R N 0.443 120.975 120.500 0.053 0.000 2.081 320 R HA -0.109 4.232 4.340 0.002 0.000 0.235 320 R C 1.777 178.108 176.300 0.051 0.000 1.131 320 R CA 1.745 57.900 56.100 0.091 0.000 0.960 320 R CB -0.619 29.764 30.300 0.139 0.000 0.856 320 R HN 0.547 nan 8.270 nan 0.000 0.436 321 N N 0.226 118.950 118.700 0.040 0.000 2.142 321 N HA -0.106 4.636 4.740 0.002 0.000 0.186 321 N C 1.684 177.218 175.510 0.040 0.000 1.023 321 N CA 0.687 53.758 53.050 0.034 0.000 0.852 321 N CB 0.022 38.525 38.487 0.027 0.000 0.998 321 N HN 0.047 nan 8.380 nan 0.000 0.424 322 I N 2.004 122.594 120.570 0.033 0.000 2.163 322 I HA -0.237 3.935 4.170 0.002 0.000 0.243 322 I C 2.008 178.170 176.117 0.075 0.000 1.085 322 I CA 1.523 62.848 61.300 0.042 0.000 1.347 322 I CB -1.172 36.843 38.000 0.024 0.000 1.044 322 I HN 0.240 nan 8.210 nan 0.000 0.408 323 E N 0.726 120.979 120.200 0.087 0.000 2.077 323 E HA -0.228 4.123 4.350 0.002 0.000 0.193 323 E C 2.188 178.908 176.600 0.199 0.000 0.989 323 E CA 1.250 57.734 56.400 0.140 0.000 0.800 323 E CB -0.094 29.681 29.700 0.124 0.000 0.746 323 E HN 0.489 nan 8.360 nan 0.000 0.452 324 K N 0.341 120.799 120.400 0.097 0.000 2.026 324 K HA -0.085 4.236 4.320 0.002 0.000 0.208 324 K C 2.164 178.868 176.600 0.172 0.000 1.048 324 K CA 1.355 57.713 56.287 0.118 0.000 0.929 324 K CB -0.078 32.437 32.500 0.024 0.000 0.713 324 K HN 0.077 nan 8.250 nan 0.000 0.439 325 M N 0.235 119.900 119.600 0.109 0.000 2.117 325 M HA -0.152 4.329 4.480 0.002 0.000 0.262 325 M C 2.095 178.449 176.300 0.089 0.000 1.065 325 M CA 1.110 56.461 55.300 0.085 0.000 1.114 325 M CB -0.189 32.446 32.600 0.058 0.000 1.361 325 M HN 0.084 nan 8.290 nan 0.000 0.408 326 L N 0.394 121.678 121.223 0.101 0.000 2.141 326 L HA -0.021 4.320 4.340 0.002 0.000 0.209 326 L C 2.358 179.273 176.870 0.075 0.000 1.094 326 L CA 1.756 56.646 54.840 0.084 0.000 0.763 326 L CB -1.233 40.880 42.059 0.090 0.000 0.908 326 L HN 0.268 nan 8.230 nan 0.000 0.437 327 G N -1.274 107.601 108.800 0.126 0.000 2.442 327 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 327 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 327 G C 1.465 176.361 174.900 -0.007 0.000 1.141 327 G CA 0.803 45.893 45.100 -0.017 0.000 0.763 327 G HN 0.500 nan 8.290 nan 0.000 0.554 328 E N 0.481 120.715 120.200 0.058 0.000 2.046 328 E HA 0.026 4.378 4.350 0.002 0.000 0.190 328 E C 2.991 179.603 176.600 0.020 0.000 0.982 328 E CA 0.663 57.086 56.400 0.037 0.000 0.800 328 E CB -0.203 29.527 29.700 0.050 0.000 0.756 328 E HN 0.376 nan 8.360 nan 0.000 0.449 329 A N 1.380 124.216 122.820 0.027 0.000 1.908 329 A HA -0.172 4.149 4.320 0.002 0.000 0.218 329 A C 2.158 179.748 177.584 0.009 0.000 1.181 329 A CA 1.250 53.299 52.037 0.020 0.000 0.627 329 A CB -0.659 18.357 19.000 0.027 0.000 0.818 329 A HN 0.146 nan 8.150 nan 0.000 0.445 330 L N -1.492 119.733 121.223 0.003 0.000 2.478 330 L HA 0.153 4.494 4.340 0.002 0.000 0.223 330 L C 1.829 178.688 176.870 -0.019 0.000 1.140 330 L CA 0.530 55.366 54.840 -0.007 0.000 0.842 330 L CB -0.403 41.650 42.059 -0.010 0.000 0.953 330 L HN 0.606 nan 8.230 nan 0.000 0.452 331 G N 0.784 109.570 108.800 -0.023 0.000 2.162 331 G HA2 -0.321 3.641 3.960 0.002 0.000 0.260 331 G HA3 -0.321 3.641 3.960 0.002 0.000 0.260 331 G C 0.060 174.930 174.900 -0.050 0.000 0.976 331 G CA 0.377 45.460 45.100 -0.028 0.000 0.655 331 G HN 0.426 nan 8.290 nan 0.000 0.533 332 N N -0.740 117.915 118.700 -0.075 0.000 2.697 332 N HA 0.339 5.081 4.740 0.002 0.000 0.271 332 N C -1.527 173.890 175.510 -0.155 0.000 1.149 332 N CA -1.026 51.962 53.050 -0.104 0.000 0.939 332 N CB 1.604 40.044 38.487 -0.079 0.000 1.534 332 N HN -0.106 nan 8.380 nan 0.000 0.556 333 P HA -0.159 nan 4.420 nan 0.000 0.218 333 P C 0.725 177.923 177.300 -0.171 0.000 1.146 333 P CA 1.178 64.061 63.100 -0.361 0.000 0.813 333 P CB 0.484 31.905 31.700 -0.466 0.000 0.778 334 Q N -0.084 119.608 119.800 -0.180 0.000 2.437 334 Q HA -0.095 4.247 4.340 0.002 0.000 0.210 334 Q C 1.764 177.718 176.000 -0.076 0.000 0.972 334 Q CA 0.904 56.607 55.803 -0.167 0.000 0.903 334 Q CB -0.345 28.272 28.738 -0.203 0.000 0.967 334 Q HN 0.531 nan 8.270 nan 0.000 0.486 335 E N 0.071 120.237 120.200 -0.057 0.000 2.442 335 E HA -0.020 4.331 4.350 0.002 0.000 0.195 335 E C 1.911 178.518 176.600 0.011 0.000 1.030 335 E CA 0.015 56.402 56.400 -0.022 0.000 0.869 335 E CB 0.370 30.056 29.700 -0.023 0.000 0.857 335 E HN 0.080 nan 8.360 nan 0.000 0.505 336 V N 0.877 120.805 119.914 0.024 0.000 2.287 336 V HA -0.255 3.866 4.120 0.002 0.000 0.248 336 V C 2.350 178.494 176.094 0.084 0.000 1.053 336 V CA 2.236 64.579 62.300 0.072 0.000 1.027 336 V CB -0.901 31.002 31.823 0.133 0.000 0.646 336 V HN 0.374 nan 8.190 nan 0.000 0.447 337 G N 0.172 109.026 108.800 0.090 0.000 2.414 337 G HA2 -0.152 3.810 3.960 0.002 0.000 0.215 337 G HA3 -0.152 3.810 3.960 0.002 0.000 0.215 337 G C -0.178 174.765 174.900 0.071 0.000 1.188 337 G CA 1.010 46.167 45.100 0.096 0.000 0.783 337 G HN 0.512 nan 8.290 nan 0.000 0.537 338 P HA -0.104 nan 4.420 nan 0.000 0.216 338 P C 1.964 179.291 177.300 0.044 0.000 1.150 338 P CA 0.661 63.786 63.100 0.042 0.000 0.843 338 P CB -0.051 31.665 31.700 0.026 0.000 0.787 339 L N -1.598 119.652 121.223 0.046 0.000 2.072 339 L HA -0.080 4.261 4.340 0.002 0.000 0.205 339 L C 2.223 179.128 176.870 0.058 0.000 1.079 339 L CA 1.313 56.181 54.840 0.047 0.000 0.752 339 L CB -0.745 41.340 42.059 0.043 0.000 0.906 339 L HN -0.133 nan 8.230 nan 0.000 0.436 340 L N -0.155 121.108 121.223 0.067 0.000 2.012 340 L HA -0.259 4.082 4.340 0.002 0.000 0.210 340 L C 2.403 179.319 176.870 0.077 0.000 1.073 340 L CA 1.461 56.344 54.840 0.073 0.000 0.748 340 L CB -0.867 41.243 42.059 0.085 0.000 0.891 340 L HN 0.422 nan 8.230 nan 0.000 0.431 341 N N -0.524 118.220 118.700 0.074 0.000 2.069 341 N HA -0.168 4.573 4.740 0.002 0.000 0.191 341 N C 1.764 177.315 175.510 0.068 0.000 1.031 341 N CA 2.061 55.154 53.050 0.071 0.000 0.852 341 N CB -0.491 38.033 38.487 0.062 0.000 1.018 341 N HN 0.318 nan 8.380 nan 0.000 0.423 342 T N 1.922 116.511 114.554 0.059 0.000 2.759 342 T HA -0.142 4.209 4.350 0.002 0.000 0.269 342 T C 1.931 176.673 174.700 0.070 0.000 1.042 342 T CA 0.978 63.111 62.100 0.054 0.000 1.140 342 T CB -0.135 68.760 68.868 0.045 0.000 0.864 342 T HN 0.256 nan 8.240 nan 0.000 0.455 343 M N 0.617 120.269 119.600 0.087 0.000 2.159 343 M HA -0.046 4.435 4.480 0.002 0.000 0.263 343 M C 2.071 178.490 176.300 0.198 0.000 1.063 343 M CA 1.659 57.036 55.300 0.128 0.000 1.110 343 M CB -0.139 32.529 32.600 0.113 0.000 1.374 343 M HN 0.454 nan 8.290 nan 0.000 0.411 344 I N -2.598 118.076 120.570 0.173 0.000 3.081 344 I HA 0.148 4.319 4.170 0.002 0.000 0.274 344 I C 0.216 176.419 176.117 0.143 0.000 1.178 344 I CA 0.022 61.458 61.300 0.226 0.000 1.460 344 I CB -0.199 37.906 38.000 0.175 0.000 1.137 344 I HN -0.157 nan 8.210 nan 0.000 0.443 345 K N 2.516 122.970 120.400 0.091 0.000 2.447 345 K HA 0.318 4.640 4.320 0.002 0.000 0.281 345 K C 1.126 177.746 176.600 0.034 0.000 1.031 345 K CA 1.001 57.323 56.287 0.058 0.000 1.019 345 K CB 0.267 32.795 32.500 0.046 0.000 0.918 345 K HN 0.521 nan 8.250 nan 0.000 0.476 346 G N 2.794 111.607 108.800 0.023 0.000 2.175 346 G HA2 -0.346 3.616 3.960 0.002 0.000 0.265 346 G HA3 -0.346 3.616 3.960 0.002 0.000 0.265 346 G C 0.766 175.643 174.900 -0.038 0.000 0.979 346 G CA 0.841 45.940 45.100 -0.003 0.000 0.663 346 G HN 0.708 nan 8.290 nan 0.000 0.533 347 R N -2.499 117.971 120.500 -0.050 0.000 2.302 347 R HA 0.302 4.644 4.340 0.002 0.000 0.187 347 R C 1.329 177.415 176.300 -0.355 0.000 0.904 347 R CA 0.727 56.700 56.100 -0.213 0.000 1.105 347 R CB 0.300 30.480 30.300 -0.201 0.000 1.239 347 R HN 0.385 nan 8.270 nan 0.000 0.620 348 Y N 0.840 121.149 120.300 0.015 0.000 2.527 348 Y HA 0.264 4.815 4.550 0.002 0.000 0.247 348 Y C 0.322 176.232 175.900 0.017 0.000 1.138 348 Y CA -0.750 57.358 58.100 0.014 0.000 1.228 348 Y CB 0.411 38.880 38.460 0.015 0.000 1.252 348 Y HN 0.135 nan 8.280 nan 0.000 0.531 349 N N 0.000 118.782 118.700 0.137 0.000 1.763 349 N HA 0.000 4.741 4.740 0.002 0.000 0.220 349 N CA 0.000 53.108 53.050 0.097 0.000 0.885 349 N CB 0.000 38.540 38.487 0.089 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667