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 1xq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SANLPTVLVT GASGRTGQIV YKKLKEGSDK FVAKGLVRSA QGKEKIGGEA DATA SEQUENCE DVFIGDITDA DSINPAFQGI DALVILTSAV PKMKPGFDPT KGGRPEFIFE DATA SEQUENCE DGQYPEQVDW IGQKNQIDAA KVAGVKHIVV VGSMGGTNPD HPLNKLGNGN DATA SEQUENCE ILVWKRKAEQ YLADSGTPYT IIRAGGLLDK EGGVRELLVG KDDELLQTDT DATA SEQUENCE KTVPRADVAE VCIQALLFEE AKNKAFDLGS KPEGTSTPTK DFKALFSQVT DATA SEQUENCE SRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 A N 1.179 123.996 122.820 -0.007 0.000 2.259 2 A HA 0.321 4.647 4.320 0.010 0.000 0.208 2 A C 0.674 178.249 177.584 -0.015 0.000 1.201 2 A CA -0.039 51.991 52.037 -0.013 0.000 0.824 2 A CB -0.269 18.722 19.000 -0.014 0.000 0.838 2 A HN 0.590 nan 8.150 nan 0.000 0.485 3 N N 0.255 118.950 118.700 -0.008 0.000 2.482 3 N HA 0.343 5.089 4.740 0.010 0.000 0.260 3 N C -0.113 175.393 175.510 -0.008 0.000 1.236 3 N CA -0.083 52.964 53.050 -0.006 0.000 0.938 3 N CB 0.501 38.990 38.487 0.003 0.000 1.128 3 N HN 0.297 nan 8.380 nan 0.000 0.448 4 L N 2.322 123.537 121.223 -0.012 0.000 2.467 4 L HA 0.243 4.589 4.340 0.010 0.000 0.270 4 L C -1.673 175.214 176.870 0.028 0.000 1.205 4 L CA -1.433 53.398 54.840 -0.014 0.000 0.828 4 L CB 0.015 42.053 42.059 -0.034 0.000 1.101 4 L HN 0.325 nan 8.230 nan 0.000 0.479 5 P HA 0.091 nan 4.420 nan 0.000 0.275 5 P C -0.735 176.630 177.300 0.107 0.000 1.227 5 P CA -0.359 62.795 63.100 0.089 0.000 0.781 5 P CB 0.690 32.466 31.700 0.127 0.000 0.906 6 T N 2.183 116.774 114.554 0.062 0.000 2.761 6 T HA 0.252 4.608 4.350 0.010 0.000 0.296 6 T C 0.165 174.869 174.700 0.007 0.000 0.934 6 T CA -0.125 61.999 62.100 0.040 0.000 1.091 6 T CB 0.125 69.005 68.868 0.019 0.000 0.896 6 T HN 0.095 nan 8.240 nan 0.000 0.515 7 V N 5.587 125.490 119.914 -0.017 0.000 2.334 7 V HA 0.380 4.506 4.120 0.010 0.000 0.281 7 V C -0.209 175.823 176.094 -0.103 0.000 1.016 7 V CA -0.951 61.292 62.300 -0.096 0.000 0.832 7 V CB 1.232 32.924 31.823 -0.219 0.000 0.999 7 V HN 0.670 nan 8.190 nan 0.000 0.439 8 L N 6.778 127.920 121.223 -0.135 0.000 2.275 8 L HA 0.692 5.037 4.340 0.010 0.000 0.288 8 L C -0.351 176.431 176.870 -0.146 0.000 1.046 8 L CA 0.133 54.873 54.840 -0.167 0.000 0.805 8 L CB 1.610 43.461 42.059 -0.347 0.000 1.193 8 L HN 0.477 nan 8.230 nan 0.000 0.426 9 V N 5.763 125.634 119.914 -0.071 0.000 2.398 9 V HA 0.658 4.784 4.120 0.010 0.000 0.286 9 V C 0.151 176.222 176.094 -0.040 0.000 1.026 9 V CA 0.201 62.474 62.300 -0.045 0.000 0.868 9 V CB 1.738 33.565 31.823 0.007 0.000 0.982 9 V HN 1.044 nan 8.190 nan 0.000 0.443 10 T N 2.660 117.194 114.554 -0.033 0.000 2.934 10 T HA 0.633 4.989 4.350 0.010 0.000 0.283 10 T C 0.885 175.592 174.700 0.013 0.000 1.005 10 T CA 0.121 62.219 62.100 -0.004 0.000 1.041 10 T CB 1.305 70.202 68.868 0.048 0.000 1.042 10 T HN 2.284 nan 8.240 nan 0.000 0.505 11 G N 0.312 109.121 108.800 0.015 0.000 2.246 11 G HA2 -0.055 3.911 3.960 0.010 0.000 0.273 11 G HA3 -0.055 3.911 3.960 0.010 0.000 0.273 11 G C 0.833 175.731 174.900 -0.004 0.000 1.055 11 G CA 0.052 45.158 45.100 0.011 0.000 0.851 11 G HN 1.486 nan 8.290 nan 0.000 0.500 12 A N -0.183 122.621 122.820 -0.027 0.000 2.168 12 A HA 0.393 4.718 4.320 0.010 0.000 0.215 12 A C 2.346 179.884 177.584 -0.077 0.000 1.152 12 A CA 2.122 54.127 52.037 -0.053 0.000 0.716 12 A CB -0.205 18.722 19.000 -0.121 0.000 0.794 12 A HN 1.759 nan 8.150 nan 0.000 0.465 13 S N -1.214 114.449 115.700 -0.061 0.000 2.539 13 S HA 0.394 4.870 4.470 0.010 0.000 0.221 13 S C 1.033 175.623 174.600 -0.018 0.000 0.987 13 S CA 0.252 58.420 58.200 -0.052 0.000 0.929 13 S CB -0.299 62.866 63.200 -0.058 0.000 0.832 13 S HN 0.573 nan 8.310 nan 0.000 0.492 14 G N 1.386 110.183 108.800 -0.005 0.000 2.651 14 G HA2 0.338 4.304 3.960 0.010 0.000 0.260 14 G HA3 0.338 4.304 3.960 0.010 0.000 0.260 14 G C 0.579 175.486 174.900 0.013 0.000 1.216 14 G CA -0.817 44.288 45.100 0.008 0.000 0.913 14 G HN 0.378 nan 8.290 nan 0.000 0.535 15 R N -1.027 119.483 120.500 0.016 0.000 2.075 15 R HA -0.050 4.296 4.340 0.010 0.000 0.232 15 R C 2.741 179.055 176.300 0.025 0.000 1.126 15 R CA 1.879 57.991 56.100 0.019 0.000 0.963 15 R CB -0.469 29.842 30.300 0.018 0.000 0.858 15 R HN 0.512 nan 8.270 nan 0.000 0.435 16 T N -0.241 114.328 114.554 0.024 0.000 2.851 16 T HA -0.017 4.339 4.350 0.010 0.000 0.262 16 T C 1.963 176.682 174.700 0.031 0.000 1.043 16 T CA 1.162 63.279 62.100 0.028 0.000 1.140 16 T CB -0.426 68.457 68.868 0.025 0.000 0.872 16 T HN 0.495 nan 8.240 nan 0.000 0.446 17 G N 2.101 110.917 108.800 0.028 0.000 2.469 17 G HA2 -0.322 3.644 3.960 0.010 0.000 0.219 17 G HA3 -0.322 3.644 3.960 0.010 0.000 0.219 17 G C 1.519 176.454 174.900 0.058 0.000 1.150 17 G CA 1.272 46.391 45.100 0.033 0.000 0.763 17 G HN 0.687 nan 8.290 nan 0.000 0.561 18 Q N 0.054 119.883 119.800 0.049 0.000 2.135 18 Q HA -0.066 4.279 4.340 0.010 0.000 0.204 18 Q C 2.441 178.513 176.000 0.120 0.000 0.981 18 Q CA 1.520 57.369 55.803 0.077 0.000 0.856 18 Q CB -0.462 28.300 28.738 0.040 0.000 0.902 18 Q HN 0.532 nan 8.270 nan 0.000 0.425 19 I N 0.762 121.378 120.570 0.077 0.000 2.315 19 I HA -0.197 3.979 4.170 0.010 0.000 0.248 19 I C 2.290 178.440 176.117 0.054 0.000 1.117 19 I CA 0.615 61.953 61.300 0.064 0.000 1.404 19 I CB -0.198 37.829 38.000 0.045 0.000 1.071 19 I HN 0.069 nan 8.210 nan 0.000 0.419 20 V N 0.465 120.408 119.914 0.049 0.000 2.343 20 V HA -0.325 3.801 4.120 0.010 0.000 0.247 20 V C 2.348 178.451 176.094 0.016 0.000 1.051 20 V CA 2.028 64.335 62.300 0.011 0.000 1.036 20 V CB -0.758 31.060 31.823 -0.008 0.000 0.654 20 V HN 0.433 nan 8.190 nan 0.000 0.451 21 Y N 1.255 121.531 120.300 -0.039 0.000 2.128 21 Y HA -0.296 4.259 4.550 0.009 0.000 0.284 21 Y C 2.528 178.420 175.900 -0.014 0.000 1.154 21 Y CA 2.088 60.170 58.100 -0.031 0.000 1.149 21 Y CB -0.132 38.317 38.460 -0.019 0.000 0.976 21 Y HN 0.077 nan 8.280 nan 0.000 0.505 22 K N 0.906 121.328 120.400 0.037 0.000 2.044 22 K HA -0.175 4.151 4.320 0.010 0.000 0.210 22 K C 1.961 178.509 176.600 -0.087 0.000 1.049 22 K CA 2.043 58.307 56.287 -0.039 0.000 0.927 22 K CB -0.327 32.206 32.500 0.055 0.000 0.713 22 K HN 0.370 nan 8.250 nan 0.000 0.443 23 K N 0.127 120.500 120.400 -0.046 0.000 2.097 23 K HA -0.034 4.292 4.320 0.010 0.000 0.205 23 K C 2.142 178.727 176.600 -0.024 0.000 1.050 23 K CA 1.001 57.275 56.287 -0.022 0.000 0.938 23 K CB -0.194 32.303 32.500 -0.005 0.000 0.718 23 K HN 0.047 nan 8.250 nan 0.000 0.442 24 L N 1.238 122.392 121.223 -0.114 0.000 2.042 24 L HA -0.225 4.121 4.340 0.010 0.000 0.210 24 L C 2.379 179.209 176.870 -0.067 0.000 1.076 24 L CA 1.202 55.974 54.840 -0.113 0.000 0.749 24 L CB -0.343 41.571 42.059 -0.242 0.000 0.893 24 L HN 0.131 nan 8.230 nan 0.000 0.432 25 K N 0.312 120.573 120.400 -0.233 0.000 2.026 25 K HA -0.186 4.140 4.320 0.010 0.000 0.208 25 K C 1.922 178.477 176.600 -0.076 0.000 1.048 25 K CA 1.511 57.672 56.287 -0.211 0.000 0.929 25 K CB -0.351 31.948 32.500 -0.334 0.000 0.713 25 K HN 0.417 nan 8.250 nan 0.000 0.439 26 E N -0.114 120.057 120.200 -0.048 0.000 2.204 26 E HA -0.088 4.267 4.350 0.010 0.000 0.195 26 E C 1.365 177.976 176.600 0.017 0.000 0.990 26 E CA 0.892 57.287 56.400 -0.009 0.000 0.821 26 E CB -0.132 29.570 29.700 0.004 0.000 0.750 26 E HN 0.325 nan 8.360 nan 0.000 0.477 27 G N 0.999 109.841 108.800 0.069 0.000 3.452 27 G HA2 -0.039 3.927 3.960 0.010 0.000 0.258 27 G HA3 -0.039 3.927 3.960 0.010 0.000 0.258 27 G C 0.996 175.907 174.900 0.018 0.000 1.305 27 G CA 0.167 45.321 45.100 0.089 0.000 1.514 27 G HN 0.211 nan 8.290 nan 0.000 0.593 28 S N 0.368 116.065 115.700 -0.004 0.000 2.507 28 S HA -0.130 4.345 4.470 0.010 0.000 0.235 28 S C 1.669 176.231 174.600 -0.063 0.000 0.988 28 S CA 1.075 59.264 58.200 -0.020 0.000 0.944 28 S CB -0.008 63.182 63.200 -0.016 0.000 0.762 28 S HN 0.525 nan 8.310 nan 0.000 0.526 29 D N 1.030 121.372 120.400 -0.097 0.000 2.347 29 D HA 0.017 4.663 4.640 0.010 0.000 0.213 29 D C 1.299 177.465 176.300 -0.224 0.000 0.985 29 D CA 0.503 54.426 54.000 -0.127 0.000 0.879 29 D CB -0.085 40.652 40.800 -0.105 0.000 0.919 29 D HN 0.474 nan 8.370 nan 0.000 0.526 30 K N -1.396 118.775 120.400 -0.382 0.000 2.474 30 K HA 0.245 4.571 4.320 0.010 0.000 0.204 30 K C -0.237 175.898 176.600 -0.775 0.000 1.220 30 K CA 0.086 55.945 56.287 -0.713 0.000 0.966 30 K CB 1.168 32.963 32.500 -1.175 0.000 1.049 30 K HN 0.001 nan 8.250 nan 0.000 0.554 31 F N -0.058 119.865 119.950 -0.044 0.000 2.626 31 F HA 0.415 4.948 4.527 0.010 0.000 0.311 31 F C -0.642 175.131 175.800 -0.045 0.000 1.088 31 F CA -1.460 56.513 58.000 -0.045 0.000 0.949 31 F CB 1.717 40.684 39.000 -0.055 0.000 1.322 31 F HN -0.468 nan 8.300 nan 0.000 0.461 32 V N 2.201 122.227 119.914 0.187 0.000 2.357 32 V HA 0.656 4.782 4.120 0.010 0.000 0.284 32 V C 0.050 176.184 176.094 0.066 0.000 1.018 32 V CA -0.832 61.524 62.300 0.092 0.000 0.841 32 V CB 1.095 32.955 31.823 0.062 0.000 0.991 32 V HN 0.877 nan 8.190 nan 0.000 0.437 33 A N 5.274 128.106 122.820 0.020 0.000 2.386 33 A HA 0.710 5.036 4.320 0.010 0.000 0.248 33 A C -0.036 177.586 177.584 0.064 0.000 1.082 33 A CA -0.109 51.911 52.037 -0.028 0.000 0.789 33 A CB 0.577 19.452 19.000 -0.209 0.000 1.025 33 A HN 0.804 nan 8.150 nan 0.000 0.490 34 K N -0.036 120.428 120.400 0.106 0.000 2.532 34 K HA 0.595 4.921 4.320 0.010 0.000 0.265 34 K C -0.572 176.160 176.600 0.220 0.000 0.948 34 K CA -0.244 56.160 56.287 0.196 0.000 0.842 34 K CB 2.301 34.846 32.500 0.076 0.000 1.392 34 K HN 1.073 nan 8.250 nan 0.000 0.436 35 G N 1.500 110.450 108.800 0.250 0.000 2.659 35 G HA2 0.629 4.595 3.960 0.010 0.000 0.296 35 G HA3 0.629 4.595 3.960 0.010 0.000 0.296 35 G C -2.242 172.710 174.900 0.086 0.000 1.369 35 G CA -0.596 44.572 45.100 0.114 0.000 0.937 35 G HN 0.413 nan 8.290 nan 0.000 0.485 36 L N 1.401 122.628 121.223 0.007 0.000 2.410 36 L HA 0.872 5.218 4.340 0.010 0.000 0.270 36 L C -1.067 175.806 176.870 0.006 0.000 0.983 36 L CA -0.766 54.093 54.840 0.031 0.000 0.822 36 L CB 1.954 44.011 42.059 -0.003 0.000 1.285 36 L HN 0.506 nan 8.230 nan 0.000 0.409 37 V N 5.143 125.066 119.914 0.014 0.000 3.102 37 V HA 0.529 4.655 4.120 0.010 0.000 0.312 37 V C 0.801 176.902 176.094 0.012 0.000 1.135 37 V CA -0.652 61.642 62.300 -0.009 0.000 1.022 37 V CB 2.386 34.177 31.823 -0.053 0.000 1.056 37 V HN 0.885 nan 8.190 nan 0.000 0.436 38 R N 0.972 121.476 120.500 0.007 0.000 2.240 38 R HA 0.168 4.514 4.340 0.010 0.000 0.203 38 R C 0.271 176.576 176.300 0.008 0.000 1.011 38 R CA 0.973 57.082 56.100 0.014 0.000 1.007 38 R CB 0.330 30.639 30.300 0.014 0.000 0.911 38 R HN 0.804 nan 8.270 nan 0.000 0.468 39 S N -2.839 112.859 115.700 -0.003 0.000 2.556 39 S HA 0.491 4.966 4.470 0.010 0.000 0.271 39 S C 0.483 175.072 174.600 -0.019 0.000 1.135 39 S CA -0.482 57.714 58.200 -0.007 0.000 0.858 39 S CB 1.708 64.904 63.200 -0.006 0.000 1.114 39 S HN 0.056 nan 8.310 nan 0.000 0.468 40 A N 1.446 124.255 122.820 -0.018 0.000 1.927 40 A HA -0.220 4.106 4.320 0.010 0.000 0.220 40 A C 2.166 179.732 177.584 -0.030 0.000 1.185 40 A CA 2.644 54.665 52.037 -0.027 0.000 0.639 40 A CB -1.384 17.603 19.000 -0.022 0.000 0.820 40 A HN 0.980 nan 8.150 nan 0.000 0.451 41 Q N -0.344 119.443 119.800 -0.022 0.000 1.998 41 Q HA -0.120 4.226 4.340 0.010 0.000 0.209 41 Q C 2.046 178.028 176.000 -0.030 0.000 1.002 41 Q CA 2.804 58.594 55.803 -0.021 0.000 0.858 41 Q CB -1.283 27.447 28.738 -0.014 0.000 0.932 41 Q HN 0.490 nan 8.270 nan 0.000 0.416 42 G N 0.307 109.088 108.800 -0.032 0.000 2.469 42 G HA2 -0.363 3.603 3.960 0.010 0.000 0.220 42 G HA3 -0.363 3.603 3.960 0.010 0.000 0.220 42 G C 1.422 176.278 174.900 -0.073 0.000 1.136 42 G CA 1.153 46.226 45.100 -0.045 0.000 0.759 42 G HN 0.481 nan 8.290 nan 0.000 0.562 43 K N 0.217 120.572 120.400 -0.074 0.000 2.063 43 K HA -0.134 4.192 4.320 0.010 0.000 0.208 43 K C 2.343 178.886 176.600 -0.095 0.000 1.048 43 K CA 1.725 57.950 56.287 -0.103 0.000 0.928 43 K CB -0.127 32.319 32.500 -0.091 0.000 0.713 43 K HN 0.323 nan 8.250 nan 0.000 0.442 44 E N 0.675 120.837 120.200 -0.063 0.000 2.107 44 E HA -0.100 4.256 4.350 0.010 0.000 0.191 44 E C 1.563 178.138 176.600 -0.042 0.000 0.982 44 E CA 1.242 57.614 56.400 -0.047 0.000 0.809 44 E CB 0.186 29.867 29.700 -0.032 0.000 0.756 44 E HN 0.198 nan 8.360 nan 0.000 0.459 45 K N 0.354 120.728 120.400 -0.043 0.000 2.089 45 K HA -0.177 4.149 4.320 0.010 0.000 0.210 45 K C 2.069 178.647 176.600 -0.037 0.000 1.048 45 K CA 1.845 58.112 56.287 -0.033 0.000 0.926 45 K CB -0.521 31.960 32.500 -0.033 0.000 0.714 45 K HN 0.459 nan 8.250 nan 0.000 0.448 46 I N -3.512 117.010 120.570 -0.079 0.000 3.812 46 I HA 0.244 4.419 4.170 0.010 0.000 0.320 46 I C 0.743 176.841 176.117 -0.032 0.000 1.276 46 I CA 0.486 61.735 61.300 -0.085 0.000 1.164 46 I CB 0.341 38.181 38.000 -0.266 0.000 1.009 46 I HN 0.230 nan 8.210 nan 0.000 0.431 47 G N 0.852 109.636 108.800 -0.026 0.000 2.175 47 G HA2 -0.155 3.811 3.960 0.010 0.000 0.182 47 G HA3 -0.155 3.811 3.960 0.010 0.000 0.182 47 G C 1.008 175.904 174.900 -0.007 0.000 1.003 47 G CA -0.334 44.773 45.100 0.012 0.000 0.666 47 G HN 1.122 nan 8.290 nan 0.000 0.506 48 G N -0.192 108.579 108.800 -0.049 0.000 2.244 48 G HA2 -0.323 3.643 3.960 0.010 0.000 0.274 48 G HA3 -0.323 3.643 3.960 0.010 0.000 0.274 48 G C 0.340 175.209 174.900 -0.053 0.000 1.002 48 G CA 1.476 46.541 45.100 -0.059 0.000 0.740 48 G HN 0.921 nan 8.290 nan 0.000 0.516 49 E N -0.667 119.522 120.200 -0.019 0.000 2.408 49 E HA 0.458 4.814 4.350 0.010 0.000 0.259 49 E C 1.584 178.147 176.600 -0.061 0.000 1.110 49 E CA 0.000 56.400 56.400 0.000 0.000 0.929 49 E CB 0.487 30.235 29.700 0.081 0.000 0.971 49 E HN 0.369 nan 8.360 nan 0.000 0.438 50 A N 2.112 124.892 122.820 -0.067 0.000 2.239 50 A HA -0.120 4.205 4.320 0.010 0.000 0.209 50 A C 0.857 178.305 177.584 -0.226 0.000 1.171 50 A CA 1.056 53.002 52.037 -0.152 0.000 0.768 50 A CB -0.375 18.568 19.000 -0.095 0.000 0.790 50 A HN 0.566 nan 8.150 nan 0.000 0.478 51 D N -1.194 119.162 120.400 -0.073 0.000 2.340 51 D HA 0.195 4.841 4.640 0.010 0.000 0.217 51 D C -0.072 176.292 176.300 0.106 0.000 1.081 51 D CA -0.077 53.972 54.000 0.082 0.000 0.842 51 D CB -0.228 40.685 40.800 0.188 0.000 0.934 51 D HN 0.076 nan 8.370 nan 0.000 0.511 52 V N 1.164 120.980 119.914 -0.163 0.000 2.398 52 V HA 0.403 4.529 4.120 0.010 0.000 0.286 52 V C -0.603 175.269 176.094 -0.370 0.000 1.026 52 V CA -0.727 61.493 62.300 -0.133 0.000 0.868 52 V CB 0.758 32.464 31.823 -0.196 0.000 0.982 52 V HN -0.068 nan 8.190 nan 0.000 0.443 53 F N 4.262 124.182 119.950 -0.049 0.000 2.523 53 F HA 0.673 5.206 4.527 0.009 0.000 0.329 53 F C 0.180 175.960 175.800 -0.032 0.000 1.061 53 F CA -1.051 56.931 58.000 -0.030 0.000 0.967 53 F CB 1.464 40.453 39.000 -0.018 0.000 1.218 53 F HN 0.210 nan 8.300 nan 0.000 0.480 54 I N 1.197 121.850 120.570 0.139 0.000 2.433 54 I HA 0.778 4.954 4.170 0.010 0.000 0.292 54 I C 0.106 176.280 176.117 0.094 0.000 1.001 54 I CA -0.350 60.996 61.300 0.076 0.000 1.119 54 I CB 1.533 39.551 38.000 0.030 0.000 1.289 54 I HN 0.720 nan 8.210 nan 0.000 0.438 55 G N 4.131 112.978 108.800 0.077 0.000 2.523 55 G HA2 0.253 4.218 3.960 0.010 0.000 0.291 55 G HA3 0.253 4.218 3.960 0.010 0.000 0.291 55 G C -2.412 172.521 174.900 0.054 0.000 1.450 55 G CA -0.436 44.707 45.100 0.072 0.000 0.790 55 G HN 0.487 nan 8.290 nan 0.000 0.496 56 D N 0.445 120.867 120.400 0.038 0.000 2.492 56 D HA 0.253 4.899 4.640 0.010 0.000 0.248 56 D C 1.701 178.004 176.300 0.006 0.000 1.101 56 D CA -0.625 53.387 54.000 0.019 0.000 0.840 56 D CB 1.756 42.559 40.800 0.005 0.000 1.209 56 D HN 0.440 nan 8.370 nan 0.000 0.524 57 I N 1.204 121.778 120.570 0.005 0.000 2.916 57 I HA -0.100 4.075 4.170 0.010 0.000 0.267 57 I C 1.426 177.498 176.117 -0.075 0.000 1.263 57 I CA 0.849 62.136 61.300 -0.022 0.000 1.471 57 I CB -0.416 37.583 38.000 -0.002 0.000 1.089 57 I HN 0.199 nan 8.210 nan 0.000 0.468 58 T N -2.278 112.237 114.554 -0.066 0.000 3.129 58 T HA 0.076 4.432 4.350 0.010 0.000 0.251 58 T C 0.267 174.912 174.700 -0.091 0.000 1.117 58 T CA 0.037 62.080 62.100 -0.095 0.000 1.034 58 T CB -0.423 68.396 68.868 -0.080 0.000 0.968 58 T HN 0.479 nan 8.240 nan 0.000 0.526 59 D N 0.410 120.766 120.400 -0.074 0.000 2.358 59 D HA 0.591 5.237 4.640 0.010 0.000 0.253 59 D C 0.845 177.103 176.300 -0.070 0.000 1.288 59 D CA -0.514 53.446 54.000 -0.066 0.000 0.950 59 D CB 1.139 41.915 40.800 -0.041 0.000 1.197 59 D HN 0.033 nan 8.370 nan 0.000 0.550 60 A N 3.244 126.006 122.820 -0.096 0.000 2.121 60 A HA -0.078 4.248 4.320 0.010 0.000 0.218 60 A C 1.544 179.074 177.584 -0.090 0.000 1.154 60 A CA 0.922 52.888 52.037 -0.119 0.000 0.679 60 A CB -0.046 18.863 19.000 -0.151 0.000 0.795 60 A HN 0.525 nan 8.150 nan 0.000 0.458 61 D N -0.099 120.266 120.400 -0.059 0.000 2.149 61 D HA -0.108 4.537 4.640 0.010 0.000 0.201 61 D C 2.446 178.738 176.300 -0.013 0.000 0.972 61 D CA 1.643 55.621 54.000 -0.037 0.000 0.835 61 D CB -0.317 40.466 40.800 -0.028 0.000 0.966 61 D HN 0.558 nan 8.370 nan 0.000 0.476 62 S N 0.831 116.527 115.700 -0.006 0.000 2.419 62 S HA -0.139 4.337 4.470 0.010 0.000 0.233 62 S C 2.069 176.702 174.600 0.054 0.000 1.016 62 S CA 0.820 59.034 58.200 0.023 0.000 0.974 62 S CB -0.650 62.561 63.200 0.019 0.000 0.786 62 S HN 0.509 nan 8.310 nan 0.000 0.492 63 I N -0.887 119.711 120.570 0.046 0.000 3.728 63 I HA 0.307 4.483 4.170 0.010 0.000 0.307 63 I C 1.912 178.136 176.117 0.178 0.000 1.276 63 I CA 0.578 61.962 61.300 0.140 0.000 1.285 63 I CB -0.613 37.491 38.000 0.174 0.000 1.038 63 I HN 0.169 nan 8.210 nan 0.000 0.445 64 N N 2.739 121.473 118.700 0.057 0.000 2.036 64 N HA -0.137 4.608 4.740 0.010 0.000 0.195 64 N C -0.685 174.865 175.510 0.066 0.000 1.037 64 N CA 2.402 55.479 53.050 0.045 0.000 0.855 64 N CB -0.845 37.642 38.487 -0.000 0.000 1.033 64 N HN 0.207 nan 8.380 nan 0.000 0.423 65 P HA -0.077 nan 4.420 nan 0.000 0.216 65 P C 0.887 178.010 177.300 -0.295 0.000 1.150 65 P CA 1.699 64.769 63.100 -0.049 0.000 0.837 65 P CB -0.212 31.520 31.700 0.052 0.000 0.786 66 A N -1.235 121.374 122.820 -0.352 0.000 1.940 66 A HA -0.186 4.139 4.320 0.010 0.000 0.219 66 A C 1.815 179.072 177.584 -0.545 0.000 1.176 66 A CA 1.515 53.116 52.037 -0.727 0.000 0.631 66 A CB -1.848 16.927 19.000 -0.375 0.000 0.814 66 A HN 0.152 nan 8.150 nan 0.000 0.446 67 F N 0.321 120.122 119.950 -0.248 0.000 2.748 67 F HA 0.016 4.549 4.527 0.009 0.000 0.299 67 F C 0.925 176.647 175.800 -0.129 0.000 1.154 67 F CA 0.239 58.147 58.000 -0.153 0.000 1.446 67 F CB 0.101 39.043 39.000 -0.097 0.000 1.112 67 F HN 0.155 nan 8.300 nan 0.000 0.584 68 Q N 0.792 120.568 119.800 -0.040 0.000 2.297 68 Q HA 0.216 4.562 4.340 0.010 0.000 0.267 68 Q C 1.077 177.050 176.000 -0.045 0.000 1.006 68 Q CA 0.553 56.340 55.803 -0.028 0.000 0.896 68 Q CB 0.653 29.369 28.738 -0.038 0.000 1.186 68 Q HN 0.484 nan 8.270 nan 0.000 0.392 69 G N 2.959 111.754 108.800 -0.009 0.000 2.323 69 G HA2 -0.257 3.709 3.960 0.010 0.000 0.292 69 G HA3 -0.257 3.709 3.960 0.010 0.000 0.292 69 G C 0.123 175.013 174.900 -0.016 0.000 1.040 69 G CA 0.642 45.739 45.100 -0.006 0.000 0.942 69 G HN 0.686 nan 8.290 nan 0.000 0.506 70 I N -3.865 116.694 120.570 -0.018 0.000 2.498 70 I HA 0.671 4.846 4.170 0.010 0.000 0.301 70 I C 0.403 176.524 176.117 0.007 0.000 0.984 70 I CA -1.169 60.113 61.300 -0.029 0.000 1.204 70 I CB 1.458 39.409 38.000 -0.081 0.000 1.362 70 I HN -0.098 nan 8.210 nan 0.000 0.471 71 D N 3.528 123.936 120.400 0.013 0.000 2.423 71 D HA 0.312 4.957 4.640 0.010 0.000 0.212 71 D C 0.443 176.769 176.300 0.043 0.000 1.060 71 D CA 0.447 54.468 54.000 0.035 0.000 0.872 71 D CB 1.256 42.083 40.800 0.045 0.000 1.012 71 D HN 0.707 nan 8.370 nan 0.000 0.503 72 A N 0.612 123.438 122.820 0.010 0.000 2.587 72 A HA 0.626 4.952 4.320 0.010 0.000 0.293 72 A C -1.944 175.603 177.584 -0.062 0.000 1.087 72 A CA -0.597 51.433 52.037 -0.012 0.000 0.692 72 A CB 1.946 20.926 19.000 -0.034 0.000 1.291 72 A HN 0.059 nan 8.150 nan 0.000 0.407 73 L N 0.942 122.126 121.223 -0.067 0.000 2.408 73 L HA 0.801 5.147 4.340 0.010 0.000 0.268 73 L C -1.546 175.270 176.870 -0.089 0.000 0.986 73 L CA -0.414 54.385 54.840 -0.067 0.000 0.820 73 L CB 2.286 44.365 42.059 0.033 0.000 1.303 73 L HN 0.483 nan 8.230 nan 0.000 0.411 74 V N 6.322 126.182 119.914 -0.090 0.000 2.376 74 V HA 0.427 4.553 4.120 0.010 0.000 0.287 74 V C 0.118 176.198 176.094 -0.023 0.000 1.015 74 V CA -0.419 61.836 62.300 -0.075 0.000 0.834 74 V CB 1.326 33.088 31.823 -0.101 0.000 1.001 74 V HN 0.610 nan 8.190 nan 0.000 0.428 75 I N 5.998 126.577 120.570 0.015 0.000 2.363 75 I HA 0.235 4.411 4.170 0.010 0.000 0.292 75 I C 0.434 176.570 176.117 0.032 0.000 1.075 75 I CA 0.233 61.560 61.300 0.046 0.000 1.333 75 I CB 0.788 38.834 38.000 0.076 0.000 1.415 75 I HN 0.541 nan 8.210 nan 0.000 0.502 76 L N 6.127 127.368 121.223 0.029 0.000 3.267 76 L HA 0.135 4.480 4.340 0.010 0.000 0.289 76 L C 0.750 177.638 176.870 0.031 0.000 1.260 76 L CA -0.079 54.776 54.840 0.025 0.000 1.034 76 L CB 0.534 42.604 42.059 0.017 0.000 1.413 76 L HN 0.651 nan 8.230 nan 0.000 0.594 77 T N -2.933 111.645 114.554 0.040 0.000 2.868 77 T HA 0.492 4.848 4.350 0.010 0.000 0.292 77 T C 0.097 174.822 174.700 0.042 0.000 1.028 77 T CA -0.445 61.680 62.100 0.040 0.000 1.059 77 T CB 2.104 70.999 68.868 0.045 0.000 0.991 77 T HN 0.063 nan 8.240 nan 0.000 0.531 78 S N -0.175 115.550 115.700 0.042 0.000 2.535 78 S HA 0.602 5.078 4.470 0.010 0.000 0.272 78 S C -0.454 174.181 174.600 0.060 0.000 1.149 78 S CA -0.491 57.739 58.200 0.050 0.000 0.888 78 S CB 1.001 64.233 63.200 0.052 0.000 1.110 78 S HN 1.275 nan 8.310 nan 0.000 0.463 79 A N 2.419 125.272 122.820 0.055 0.000 2.483 79 A HA 0.560 4.886 4.320 0.010 0.000 0.238 79 A C -0.438 177.289 177.584 0.239 0.000 1.070 79 A CA 0.000 52.091 52.037 0.090 0.000 0.770 79 A CB 0.019 18.955 19.000 -0.107 0.000 1.008 79 A HN 1.016 nan 8.150 nan 0.000 0.497 80 V N 5.203 125.305 119.914 0.312 0.000 2.488 80 V HA 0.390 4.516 4.120 0.010 0.000 0.293 80 V C -2.297 173.854 176.094 0.096 0.000 1.027 80 V CA -1.128 61.292 62.300 0.201 0.000 0.862 80 V CB 1.680 33.559 31.823 0.093 0.000 1.008 80 V HN 0.922 nan 8.190 nan 0.000 0.428 81 P HA 0.407 nan 4.420 nan 0.000 0.278 81 P C -1.109 176.118 177.300 -0.122 0.000 1.238 81 P CA -0.522 62.183 63.100 -0.657 0.000 0.794 81 P CB 1.262 32.423 31.700 -0.899 0.000 0.955 82 K N 2.042 122.385 120.400 -0.095 0.000 2.208 82 K HA 0.575 4.901 4.320 0.010 0.000 0.247 82 K C -0.102 176.378 176.600 -0.199 0.000 0.953 82 K CA -1.169 55.108 56.287 -0.017 0.000 0.837 82 K CB 1.461 33.919 32.500 -0.070 0.000 1.131 82 K HN 0.310 nan 8.250 nan 0.000 0.431 83 M N 2.682 122.009 119.600 -0.456 0.000 2.246 83 M HA 0.054 4.540 4.480 0.010 0.000 0.350 83 M C 0.057 176.042 176.300 -0.525 0.000 1.406 83 M CA 0.016 54.701 55.300 -1.026 0.000 1.089 83 M CB 0.592 32.702 32.600 -0.816 0.000 1.782 83 M HN 0.517 nan 8.290 nan 0.000 0.457 84 K N 6.341 126.443 120.400 -0.496 0.000 2.472 84 K HA 0.069 4.394 4.320 0.010 0.000 0.280 84 K C -2.006 174.496 176.600 -0.164 0.000 1.028 84 K CA -0.851 55.295 56.287 -0.235 0.000 1.045 84 K CB 0.760 33.160 32.500 -0.167 0.000 0.902 84 K HN 0.442 nan 8.250 nan 0.000 0.478 85 P HA 0.022 nan 4.420 nan 0.000 0.233 85 P C 0.855 178.150 177.300 -0.009 0.000 1.167 85 P CA 0.426 63.494 63.100 -0.054 0.000 0.770 85 P CB 0.257 31.932 31.700 -0.041 0.000 0.837 86 G N -1.041 107.763 108.800 0.006 0.000 2.776 86 G HA2 -0.109 3.857 3.960 0.010 0.000 0.209 86 G HA3 -0.109 3.857 3.960 0.010 0.000 0.209 86 G C 0.076 175.013 174.900 0.061 0.000 1.145 86 G CA -0.354 44.761 45.100 0.026 0.000 0.791 86 G HN 0.256 nan 8.290 nan 0.000 0.530 87 F N 1.189 121.094 119.950 -0.075 0.000 2.471 87 F HA 0.365 4.895 4.527 0.005 0.000 0.353 87 F C -0.250 175.524 175.800 -0.043 0.000 1.113 87 F CA -0.680 57.282 58.000 -0.064 0.000 1.262 87 F CB 1.102 40.050 39.000 -0.087 0.000 1.146 87 F HN -0.013 nan 8.300 nan 0.000 0.578 88 D N 7.800 127.636 120.400 -0.941 0.000 2.386 88 D HA 0.257 4.903 4.640 0.010 0.000 0.247 88 D C -2.027 173.678 176.300 -0.991 0.000 1.336 88 D CA -2.013 51.587 54.000 -0.667 0.000 0.976 88 D CB 1.660 42.254 40.800 -0.342 0.000 1.257 88 D HN 0.170 nan 8.370 nan 0.000 0.570 89 P HA -0.065 nan 4.420 nan 0.000 0.219 89 P C 1.038 178.191 177.300 -0.245 0.000 1.150 89 P CA 0.932 63.730 63.100 -0.502 0.000 0.814 89 P CB -0.021 31.650 31.700 -0.049 0.000 0.787 90 T N -2.583 111.855 114.554 -0.193 0.000 3.113 90 T HA -0.017 4.339 4.350 0.010 0.000 0.263 90 T C 0.856 175.503 174.700 -0.088 0.000 1.143 90 T CA 0.631 62.670 62.100 -0.102 0.000 1.090 90 T CB -0.285 68.538 68.868 -0.074 0.000 0.922 90 T HN -0.021 nan 8.240 nan 0.000 0.521 91 K N 1.986 122.315 120.400 -0.118 0.000 2.473 91 K HA 0.509 4.835 4.320 0.010 0.000 0.246 91 K C 0.552 177.111 176.600 -0.069 0.000 1.011 91 K CA -0.547 55.695 56.287 -0.076 0.000 0.984 91 K CB 0.344 32.808 32.500 -0.060 0.000 1.250 91 K HN 0.127 nan 8.250 nan 0.000 0.454 92 G N 3.035 111.819 108.800 -0.027 0.000 2.465 92 G HA2 -0.126 3.840 3.960 0.010 0.000 0.310 92 G HA3 -0.126 3.840 3.960 0.010 0.000 0.310 92 G C 0.345 175.276 174.900 0.052 0.000 0.299 92 G CA 0.764 45.880 45.100 0.025 0.000 1.113 92 G HN 0.643 nan 8.290 nan 0.000 0.469 93 G N 1.435 110.296 108.800 0.102 0.000 2.887 93 G HA2 0.849 4.815 3.960 0.010 0.000 0.277 93 G HA3 0.849 4.815 3.960 0.010 0.000 0.277 93 G C -0.103 175.022 174.900 0.374 0.000 1.346 93 G CA -1.017 44.215 45.100 0.220 0.000 1.058 93 G HN 0.951 nan 8.290 nan 0.000 0.535 94 R N -0.725 119.963 120.500 0.314 0.000 2.750 94 R HA 0.602 4.948 4.340 0.010 0.000 0.281 94 R C -3.015 173.185 176.300 -0.167 0.000 0.972 94 R CA -1.658 54.513 56.100 0.119 0.000 0.912 94 R CB 1.438 31.767 30.300 0.048 0.000 1.187 94 R HN 0.197 nan 8.270 nan 0.000 0.464 95 P HA -0.009 nan 4.420 nan 0.000 0.266 95 P C -0.963 176.192 177.300 -0.241 0.000 1.195 95 P CA 0.005 62.583 63.100 -0.870 0.000 0.768 95 P CB 0.609 31.783 31.700 -0.877 0.000 0.838 96 E N 1.447 121.520 120.200 -0.211 0.000 2.242 96 E HA 0.478 4.834 4.350 0.010 0.000 0.275 96 E C -1.002 175.453 176.600 -0.241 0.000 1.002 96 E CA -0.471 55.890 56.400 -0.066 0.000 0.841 96 E CB 0.536 30.223 29.700 -0.021 0.000 1.109 96 E HN 0.240 nan 8.360 nan 0.000 0.394 97 F N 2.409 122.275 119.950 -0.141 0.000 2.561 97 F HA 0.541 5.071 4.527 0.005 0.000 0.321 97 F C -0.271 175.378 175.800 -0.251 0.000 1.065 97 F CA -0.779 57.092 58.000 -0.216 0.000 0.934 97 F CB 1.333 40.174 39.000 -0.265 0.000 1.215 97 F HN 0.307 nan 8.300 nan 0.000 0.471 98 I N 1.170 121.626 120.570 -0.192 0.000 3.074 98 I HA 0.572 4.748 4.170 0.010 0.000 0.310 98 I C -1.724 174.084 176.117 -0.515 0.000 1.153 98 I CA -1.470 59.680 61.300 -0.250 0.000 0.993 98 I CB 1.916 39.860 38.000 -0.093 0.000 1.237 98 I HN 0.307 nan 8.210 nan 0.000 0.443 99 F N 3.465 123.197 119.950 -0.364 0.000 2.482 99 F HA 0.494 5.028 4.527 0.012 0.000 0.331 99 F C 0.500 176.160 175.800 -0.233 0.000 1.115 99 F CA -0.773 56.970 58.000 -0.428 0.000 0.955 99 F CB 1.108 39.580 39.000 -0.881 0.000 1.136 99 F HN 0.292 nan 8.300 nan 0.000 0.452 100 E N 2.136 122.401 120.200 0.108 0.000 2.492 100 E HA -0.053 4.303 4.350 0.010 0.000 0.266 100 E C -0.495 176.278 176.600 0.289 0.000 1.047 100 E CA 0.182 56.674 56.400 0.152 0.000 0.968 100 E CB 0.373 30.135 29.700 0.103 0.000 0.960 100 E HN 0.471 nan 8.360 nan 0.000 0.452 101 D N 0.492 121.049 120.400 0.260 0.000 2.443 101 D HA 0.132 4.778 4.640 0.010 0.000 0.239 101 D C 1.263 177.656 176.300 0.154 0.000 1.136 101 D CA 0.833 54.974 54.000 0.236 0.000 0.879 101 D CB 0.504 41.371 40.800 0.112 0.000 1.195 101 D HN 0.645 nan 8.370 nan 0.000 0.443 102 G N 1.830 110.695 108.800 0.108 0.000 2.196 102 G HA2 -0.317 3.649 3.960 0.010 0.000 0.268 102 G HA3 -0.317 3.649 3.960 0.010 0.000 0.268 102 G C 0.750 175.693 174.900 0.071 0.000 0.975 102 G CA 0.111 45.236 45.100 0.042 0.000 0.648 102 G HN 0.449 nan 8.290 nan 0.000 0.538 103 Q N -0.690 119.214 119.800 0.173 0.000 2.172 103 Q HA 0.340 4.685 4.340 0.010 0.000 0.217 103 Q C 0.336 176.359 176.000 0.038 0.000 0.832 103 Q CA -0.380 55.489 55.803 0.110 0.000 1.010 103 Q CB 0.180 28.990 28.738 0.121 0.000 1.133 103 Q HN 0.674 nan 8.270 nan 0.000 0.489 104 Y N 0.693 120.874 120.300 -0.199 0.000 2.314 104 Y HA 0.036 4.593 4.550 0.011 0.000 0.334 104 Y C -1.008 174.554 175.900 -0.562 0.000 1.266 104 Y CA -1.684 56.114 58.100 -0.504 0.000 1.391 104 Y CB 0.435 38.694 38.460 -0.335 0.000 1.306 104 Y HN 0.037 nan 8.280 nan 0.000 0.558 105 P HA -0.255 nan 4.420 nan 0.000 0.217 105 P C 1.175 178.288 177.300 -0.312 0.000 1.151 105 P CA 1.914 64.822 63.100 -0.320 0.000 0.849 105 P CB 0.168 31.775 31.700 -0.155 0.000 0.787 106 E N -0.542 119.251 120.200 -0.678 0.000 2.118 106 E HA -0.262 4.093 4.350 0.010 0.000 0.195 106 E C 1.791 178.079 176.600 -0.519 0.000 0.992 106 E CA 1.266 56.984 56.400 -1.136 0.000 0.804 106 E CB -0.090 28.761 29.700 -1.414 0.000 0.741 106 E HN 0.265 nan 8.360 nan 0.000 0.458 107 Q N -0.734 118.856 119.800 -0.351 0.000 2.250 107 Q HA -0.051 4.295 4.340 0.010 0.000 0.200 107 Q C 2.174 178.055 176.000 -0.198 0.000 0.941 107 Q CA 1.298 56.946 55.803 -0.257 0.000 0.872 107 Q CB 0.550 29.182 28.738 -0.177 0.000 0.965 107 Q HN 0.351 nan 8.270 nan 0.000 0.480 108 V N -2.952 116.873 119.914 -0.148 0.000 2.581 108 V HA 0.040 4.166 4.120 0.010 0.000 0.240 108 V C 1.310 177.377 176.094 -0.044 0.000 1.054 108 V CA 1.127 63.374 62.300 -0.089 0.000 1.076 108 V CB -0.246 31.542 31.823 -0.059 0.000 0.748 108 V HN 0.052 nan 8.190 nan 0.000 0.474 109 D N -0.988 119.409 120.400 -0.005 0.000 2.213 109 D HA -0.053 4.593 4.640 0.010 0.000 0.205 109 D C 1.635 178.068 176.300 0.221 0.000 0.961 109 D CA 1.438 55.497 54.000 0.098 0.000 0.853 109 D CB 0.185 41.059 40.800 0.124 0.000 0.967 109 D HN 0.761 nan 8.370 nan 0.000 0.496 110 W N 1.075 122.365 121.300 -0.017 0.000 2.816 110 W HA -0.073 4.593 4.660 0.009 0.000 0.302 110 W C 1.702 178.160 176.519 -0.100 0.000 1.063 110 W CA -0.074 57.274 57.345 0.005 0.000 1.644 110 W CB -0.294 29.244 29.460 0.130 0.000 1.201 110 W HN -0.297 nan 8.180 nan 0.000 0.506 111 I N 2.492 122.598 120.570 -0.775 0.000 2.118 111 I HA -0.253 3.923 4.170 0.010 0.000 0.241 111 I C 2.843 178.661 176.117 -0.498 0.000 1.070 111 I CA 2.157 62.938 61.300 -0.866 0.000 1.327 111 I CB -2.279 35.343 38.000 -0.630 0.000 1.034 111 I HN 0.274 nan 8.210 nan 0.000 0.405 112 G N 0.118 108.744 108.800 -0.290 0.000 2.513 112 G HA2 -0.296 3.669 3.960 0.010 0.000 0.219 112 G HA3 -0.296 3.669 3.960 0.010 0.000 0.219 112 G C 1.599 176.418 174.900 -0.135 0.000 1.160 112 G CA 0.753 45.750 45.100 -0.172 0.000 0.767 112 G HN 0.494 nan 8.290 nan 0.000 0.571 113 Q N -0.304 119.441 119.800 -0.092 0.000 2.123 113 Q HA 0.016 4.361 4.340 0.010 0.000 0.199 113 Q C 2.517 178.490 176.000 -0.045 0.000 0.966 113 Q CA 1.022 56.823 55.803 -0.004 0.000 0.845 113 Q CB -0.140 28.660 28.738 0.105 0.000 0.907 113 Q HN 0.516 nan 8.270 nan 0.000 0.439 114 K N 0.949 121.207 120.400 -0.236 0.000 2.044 114 K HA -0.224 4.102 4.320 0.010 0.000 0.210 114 K C 1.592 178.058 176.600 -0.225 0.000 1.049 114 K CA 1.553 57.623 56.287 -0.362 0.000 0.927 114 K CB 0.028 31.894 32.500 -1.057 0.000 0.713 114 K HN 0.120 nan 8.250 nan 0.000 0.443 115 N N 1.107 119.637 118.700 -0.284 0.000 2.061 115 N HA -0.200 4.545 4.740 0.010 0.000 0.193 115 N C 1.840 177.175 175.510 -0.292 0.000 1.030 115 N CA 1.651 54.544 53.050 -0.261 0.000 0.856 115 N CB -0.322 38.015 38.487 -0.251 0.000 1.023 115 N HN 0.398 nan 8.380 nan 0.000 0.424 116 Q N -0.035 119.633 119.800 -0.220 0.000 2.046 116 Q HA 0.043 4.389 4.340 0.010 0.000 0.200 116 Q C 2.194 178.133 176.000 -0.101 0.000 0.975 116 Q CA 0.850 56.511 55.803 -0.236 0.000 0.836 116 Q CB -0.072 28.725 28.738 0.098 0.000 0.896 116 Q HN 0.385 nan 8.270 nan 0.000 0.428 117 I N 1.158 121.744 120.570 0.026 0.000 2.226 117 I HA -0.273 3.903 4.170 0.010 0.000 0.245 117 I C 1.577 177.716 176.117 0.037 0.000 1.100 117 I CA 1.068 62.423 61.300 0.092 0.000 1.374 117 I CB -0.238 37.873 38.000 0.185 0.000 1.057 117 I HN 0.120 nan 8.210 nan 0.000 0.413 118 D N 1.082 121.492 120.400 0.016 0.000 2.123 118 D HA -0.181 4.465 4.640 0.010 0.000 0.196 118 D C 2.247 178.494 176.300 -0.090 0.000 0.992 118 D CA 1.711 55.702 54.000 -0.016 0.000 0.833 118 D CB -0.244 40.540 40.800 -0.027 0.000 0.954 118 D HN 0.376 nan 8.370 nan 0.000 0.455 119 A N 0.760 123.445 122.820 -0.225 0.000 1.929 119 A HA 0.071 4.397 4.320 0.010 0.000 0.216 119 A C 2.288 179.820 177.584 -0.086 0.000 1.176 119 A CA 1.864 53.736 52.037 -0.277 0.000 0.628 119 A CB -0.673 17.922 19.000 -0.675 0.000 0.816 119 A HN 0.215 nan 8.150 nan 0.000 0.444 120 A N 0.154 122.983 122.820 0.016 0.000 1.892 120 A HA -0.224 4.101 4.320 0.010 0.000 0.218 120 A C 2.133 179.774 177.584 0.096 0.000 1.188 120 A CA 2.005 54.160 52.037 0.197 0.000 0.631 120 A CB -0.481 18.657 19.000 0.229 0.000 0.822 120 A HN 0.537 nan 8.150 nan 0.000 0.447 121 K N -0.644 119.785 120.400 0.049 0.000 2.025 121 K HA -0.053 4.273 4.320 0.010 0.000 0.207 121 K C 1.909 178.522 176.600 0.021 0.000 1.049 121 K CA 1.305 57.611 56.287 0.032 0.000 0.933 121 K CB -0.423 32.085 32.500 0.012 0.000 0.714 121 K HN 0.287 nan 8.250 nan 0.000 0.438 122 V N 1.516 121.433 119.914 0.006 0.000 2.324 122 V HA -0.293 3.833 4.120 0.010 0.000 0.250 122 V C 2.219 178.323 176.094 0.018 0.000 1.060 122 V CA 2.198 64.499 62.300 0.001 0.000 1.042 122 V CB -0.645 31.166 31.823 -0.020 0.000 0.650 122 V HN 0.395 nan 8.190 nan 0.000 0.450 123 A N -0.893 121.949 122.820 0.038 0.000 2.206 123 A HA 0.339 4.665 4.320 0.010 0.000 0.211 123 A C 1.906 179.516 177.584 0.044 0.000 1.158 123 A CA 1.080 53.147 52.037 0.049 0.000 0.761 123 A CB -0.564 18.489 19.000 0.088 0.000 0.801 123 A HN 1.382 nan 8.150 nan 0.000 0.473 124 G N -1.019 107.807 108.800 0.043 0.000 2.160 124 G HA2 -0.138 3.828 3.960 0.010 0.000 0.244 124 G HA3 -0.138 3.828 3.960 0.010 0.000 0.244 124 G C 0.328 175.257 174.900 0.048 0.000 1.022 124 G CA 0.232 45.355 45.100 0.039 0.000 0.741 124 G HN 1.236 nan 8.290 nan 0.000 0.508 125 V N -0.689 119.264 119.914 0.064 0.000 2.928 125 V HA 0.302 4.428 4.120 0.010 0.000 0.307 125 V C 1.592 177.732 176.094 0.078 0.000 1.105 125 V CA 1.676 64.020 62.300 0.073 0.000 1.223 125 V CB 0.977 32.857 31.823 0.095 0.000 0.930 125 V HN 0.419 nan 8.190 nan 0.000 0.499 126 K N 3.402 123.854 120.400 0.087 0.000 2.334 126 K HA 0.264 4.589 4.320 0.010 0.000 0.195 126 K C 0.266 176.959 176.600 0.154 0.000 1.045 126 K CA 0.722 57.065 56.287 0.093 0.000 1.004 126 K CB 0.053 32.599 32.500 0.078 0.000 0.837 126 K HN 0.856 nan 8.250 nan 0.000 0.510 127 H N -0.955 118.139 119.070 0.040 0.000 3.099 127 H HA 0.369 4.931 4.556 0.010 0.000 0.342 127 H C -1.483 173.880 175.328 0.057 0.000 1.054 127 H CA -0.673 55.401 56.048 0.043 0.000 1.328 127 H CB 0.998 30.771 29.762 0.018 0.000 1.876 127 H HN -0.140 nan 8.280 nan 0.000 0.495 128 I N 5.776 126.504 120.570 0.264 0.000 2.406 128 I HA 0.265 4.441 4.170 0.010 0.000 0.290 128 I C -0.504 175.648 176.117 0.058 0.000 0.999 128 I CA -0.930 60.432 61.300 0.104 0.000 1.124 128 I CB 1.894 39.989 38.000 0.158 0.000 1.289 128 I HN 0.232 nan 8.210 nan 0.000 0.441 129 V N 7.015 126.875 119.914 -0.090 0.000 2.483 129 V HA 0.486 4.612 4.120 0.010 0.000 0.295 129 V C -0.353 175.751 176.094 0.016 0.000 1.035 129 V CA -0.692 61.576 62.300 -0.054 0.000 0.896 129 V CB 2.277 34.006 31.823 -0.158 0.000 0.986 129 V HN 0.463 nan 8.190 nan 0.000 0.447 130 V N 5.728 125.671 119.914 0.049 0.000 2.709 130 V HA 0.609 4.735 4.120 0.010 0.000 0.308 130 V C -0.684 175.417 176.094 0.011 0.000 1.062 130 V CA -0.364 61.963 62.300 0.046 0.000 0.901 130 V CB 2.441 34.315 31.823 0.084 0.000 1.003 130 V HN 0.622 nan 8.190 nan 0.000 0.425 131 V N 6.890 126.809 119.914 0.008 0.000 2.407 131 V HA 0.875 5.001 4.120 0.010 0.000 0.278 131 V C 0.803 176.895 176.094 -0.004 0.000 1.037 131 V CA 0.777 63.070 62.300 -0.011 0.000 0.900 131 V CB 0.755 32.576 31.823 -0.002 0.000 0.983 131 V HN 1.108 nan 8.190 nan 0.000 0.459 132 G N 2.865 111.648 108.800 -0.027 0.000 3.214 132 G HA2 0.676 4.642 3.960 0.010 0.000 0.188 132 G HA3 0.676 4.642 3.960 0.010 0.000 0.188 132 G C -0.810 174.066 174.900 -0.041 0.000 1.126 132 G CA -0.142 44.945 45.100 -0.021 0.000 0.796 132 G HN 0.727 nan 8.290 nan 0.000 0.631 133 S N -1.181 114.485 115.700 -0.055 0.000 2.588 133 S HA 0.645 5.121 4.470 0.010 0.000 0.275 133 S C -0.265 174.288 174.600 -0.079 0.000 1.130 133 S CA -0.601 57.562 58.200 -0.063 0.000 0.855 133 S CB 1.307 64.462 63.200 -0.075 0.000 1.116 133 S HN 0.476 nan 8.310 nan 0.000 0.472 134 M N 1.966 121.528 119.600 -0.062 0.000 2.202 134 M HA 0.420 4.906 4.480 0.010 0.000 0.316 134 M C 1.502 177.755 176.300 -0.078 0.000 1.138 134 M CA 1.230 56.500 55.300 -0.049 0.000 1.151 134 M CB 0.536 33.132 32.600 -0.007 0.000 1.422 134 M HN 1.124 nan 8.290 nan 0.000 0.471 135 G N -0.111 108.668 108.800 -0.034 0.000 2.253 135 G HA2 -0.185 3.781 3.960 0.010 0.000 0.209 135 G HA3 -0.185 3.781 3.960 0.010 0.000 0.209 135 G C 0.823 175.705 174.900 -0.029 0.000 0.997 135 G CA 0.063 45.159 45.100 -0.007 0.000 0.640 135 G HN 0.958 nan 8.290 nan 0.000 0.496 136 G N 0.697 109.455 108.800 -0.070 0.000 2.559 136 G HA2 0.143 4.108 3.960 0.010 0.000 0.216 136 G HA3 0.143 4.108 3.960 0.010 0.000 0.216 136 G C 1.738 176.618 174.900 -0.034 0.000 1.126 136 G CA 2.369 47.429 45.100 -0.067 0.000 0.778 136 G HN 1.414 nan 8.290 nan 0.000 0.543 137 T N -2.448 112.097 114.554 -0.015 0.000 3.085 137 T HA 0.040 4.395 4.350 0.010 0.000 0.263 137 T C 0.948 175.655 174.700 0.011 0.000 1.127 137 T CA 0.296 62.394 62.100 -0.003 0.000 1.103 137 T CB 0.122 68.991 68.868 0.001 0.000 0.921 137 T HN 0.138 nan 8.240 nan 0.000 0.510 138 N N 1.949 120.668 118.700 0.031 0.000 2.569 138 N HA 0.309 5.055 4.740 0.010 0.000 0.254 138 N C -2.297 173.241 175.510 0.047 0.000 1.004 138 N CA -2.372 50.703 53.050 0.042 0.000 0.904 138 N CB 2.240 40.763 38.487 0.061 0.000 1.165 138 N HN -0.033 nan 8.380 nan 0.000 0.513 139 P HA 0.003 nan 4.420 nan 0.000 0.230 139 P C -0.006 177.306 177.300 0.020 0.000 1.158 139 P CA 0.870 63.964 63.100 -0.008 0.000 0.769 139 P CB 0.576 32.253 31.700 -0.038 0.000 0.807 140 D N -1.821 118.598 120.400 0.033 0.000 2.328 140 D HA -0.038 4.608 4.640 0.010 0.000 0.221 140 D C 0.716 177.049 176.300 0.055 0.000 1.072 140 D CA 0.102 54.120 54.000 0.031 0.000 0.850 140 D CB -0.416 40.389 40.800 0.008 0.000 0.922 140 D HN 0.274 nan 8.370 nan 0.000 0.516 141 H N 2.377 121.440 119.070 -0.012 0.000 3.094 141 H HA -0.031 4.530 4.556 0.009 0.000 0.320 141 H C -1.360 173.966 175.328 -0.002 0.000 1.000 141 H CA -0.795 55.247 56.048 -0.009 0.000 1.413 141 H CB 1.502 31.257 29.762 -0.012 0.000 1.405 141 H HN -0.112 nan 8.280 nan 0.000 0.586 142 P HA -0.190 nan 4.420 nan 0.000 0.217 142 P C 1.960 179.374 177.300 0.189 0.000 1.148 142 P CA 1.048 64.195 63.100 0.079 0.000 0.834 142 P CB 0.182 31.866 31.700 -0.027 0.000 0.783 143 L N -0.796 120.671 121.223 0.407 0.000 2.127 143 L HA -0.168 4.178 4.340 0.010 0.000 0.211 143 L C 2.213 179.149 176.870 0.111 0.000 1.089 143 L CA 1.228 56.164 54.840 0.161 0.000 0.757 143 L CB -0.860 41.196 42.059 -0.005 0.000 0.899 143 L HN 0.009 nan 8.230 nan 0.000 0.434 144 N N -0.063 118.710 118.700 0.123 0.000 2.309 144 N HA -0.146 4.600 4.740 0.010 0.000 0.182 144 N C 1.679 177.269 175.510 0.134 0.000 1.018 144 N CA 0.960 54.075 53.050 0.107 0.000 0.876 144 N CB -0.001 38.530 38.487 0.074 0.000 0.972 144 N HN 0.180 nan 8.380 nan 0.000 0.434 145 K N 0.718 121.189 120.400 0.119 0.000 2.296 145 K HA 0.174 4.500 4.320 0.010 0.000 0.200 145 K C 0.427 177.104 176.600 0.128 0.000 1.048 145 K CA -0.127 56.230 56.287 0.116 0.000 0.966 145 K CB -0.244 32.307 32.500 0.085 0.000 0.754 145 K HN 0.165 nan 8.250 nan 0.000 0.466 146 L N 1.189 122.476 121.223 0.108 0.000 2.660 146 L HA -0.065 4.281 4.340 0.010 0.000 0.272 146 L C 1.021 177.987 176.870 0.161 0.000 1.194 146 L CA 0.638 55.517 54.840 0.066 0.000 0.945 146 L CB -0.508 41.532 42.059 -0.032 0.000 1.212 146 L HN 0.595 nan 8.230 nan 0.000 0.490 147 G N 3.596 112.460 108.800 0.106 0.000 2.233 147 G HA2 -0.383 3.583 3.960 0.010 0.000 0.270 147 G HA3 -0.383 3.583 3.960 0.010 0.000 0.270 147 G C 0.789 175.877 174.900 0.315 0.000 1.011 147 G CA 0.543 45.716 45.100 0.122 0.000 0.762 147 G HN 0.998 nan 8.290 nan 0.000 0.511 148 N N -1.687 117.177 118.700 0.274 0.000 2.693 148 N HA -0.218 4.528 4.740 0.010 0.000 0.249 148 N C 1.515 177.247 175.510 0.370 0.000 1.119 148 N CA 1.577 54.798 53.050 0.286 0.000 0.717 148 N CB -1.168 37.484 38.487 0.275 0.000 1.071 148 N HN 1.152 nan 8.380 nan 0.000 0.555 149 G N 0.102 109.150 108.800 0.412 0.000 2.683 149 G HA2 -0.080 3.886 3.960 0.010 0.000 0.213 149 G HA3 -0.080 3.886 3.960 0.010 0.000 0.213 149 G C 0.751 175.850 174.900 0.333 0.000 1.142 149 G CA 0.435 45.740 45.100 0.341 0.000 0.793 149 G HN 0.486 nan 8.290 nan 0.000 0.534 150 N N -0.149 118.717 118.700 0.276 0.000 2.714 150 N HA -0.179 4.567 4.740 0.010 0.000 0.252 150 N C 1.182 176.819 175.510 0.211 0.000 1.014 150 N CA 0.716 53.882 53.050 0.194 0.000 0.735 150 N CB -1.011 37.549 38.487 0.122 0.000 0.924 150 N HN 0.494 nan 8.380 nan 0.000 0.540 151 I N 0.065 120.745 120.570 0.183 0.000 2.208 151 I HA -0.266 3.910 4.170 0.010 0.000 0.245 151 I C 2.098 178.271 176.117 0.093 0.000 1.097 151 I CA 1.333 62.723 61.300 0.149 0.000 1.363 151 I CB 0.103 38.181 38.000 0.130 0.000 1.051 151 I HN 0.305 nan 8.210 nan 0.000 0.413 152 L N -0.305 120.923 121.223 0.009 0.000 2.083 152 L HA -0.207 4.139 4.340 0.010 0.000 0.209 152 L C 2.501 179.335 176.870 -0.060 0.000 1.083 152 L CA 0.962 55.772 54.840 -0.050 0.000 0.752 152 L CB -0.655 41.326 42.059 -0.130 0.000 0.899 152 L HN 0.143 nan 8.230 nan 0.000 0.433 153 V N -1.197 118.642 119.914 -0.125 0.000 2.295 153 V HA -0.272 3.854 4.120 0.010 0.000 0.246 153 V C 2.099 178.004 176.094 -0.316 0.000 1.049 153 V CA 1.981 64.108 62.300 -0.288 0.000 1.024 153 V CB -0.643 30.887 31.823 -0.488 0.000 0.648 153 V HN 0.484 nan 8.190 nan 0.000 0.447 154 W N 0.267 121.546 121.300 -0.036 0.000 2.388 154 W HA -0.069 4.596 4.660 0.009 0.000 0.294 154 W C 2.560 179.098 176.519 0.031 0.000 1.212 154 W CA 0.955 58.289 57.345 -0.017 0.000 1.271 154 W CB -0.222 29.265 29.460 0.045 0.000 1.126 154 W HN 0.092 nan 8.180 nan 0.000 0.535 155 K N 0.298 120.831 120.400 0.221 0.000 2.057 155 K HA -0.188 4.138 4.320 0.010 0.000 0.207 155 K C 2.093 178.768 176.600 0.124 0.000 1.049 155 K CA 1.452 57.836 56.287 0.161 0.000 0.931 155 K CB -0.311 32.242 32.500 0.089 0.000 0.714 155 K HN 0.060 nan 8.250 nan 0.000 0.440 156 R N 1.476 122.011 120.500 0.059 0.000 2.115 156 R HA -0.100 4.246 4.340 0.010 0.000 0.226 156 R C 2.122 178.481 176.300 0.098 0.000 1.100 156 R CA 1.285 57.435 56.100 0.083 0.000 0.980 156 R CB 0.055 30.376 30.300 0.036 0.000 0.875 156 R HN 0.010 nan 8.270 nan 0.000 0.445 157 K N 0.079 120.454 120.400 -0.041 0.000 2.063 157 K HA -0.150 4.176 4.320 0.010 0.000 0.208 157 K C 1.842 178.404 176.600 -0.063 0.000 1.048 157 K CA 1.579 57.734 56.287 -0.220 0.000 0.928 157 K CB -0.144 32.040 32.500 -0.527 0.000 0.713 157 K HN 0.264 nan 8.250 nan 0.000 0.442 158 A N 1.144 124.092 122.820 0.214 0.000 1.930 158 A HA -0.158 4.168 4.320 0.010 0.000 0.217 158 A C 1.788 179.560 177.584 0.313 0.000 1.175 158 A CA 1.455 53.752 52.037 0.433 0.000 0.627 158 A CB -0.348 18.906 19.000 0.424 0.000 0.815 158 A HN 0.438 nan 8.150 nan 0.000 0.443 159 E N -0.890 119.457 120.200 0.245 0.000 2.077 159 E HA -0.255 4.100 4.350 0.010 0.000 0.193 159 E C 2.240 179.006 176.600 0.277 0.000 0.989 159 E CA 1.370 57.929 56.400 0.265 0.000 0.800 159 E CB -0.139 29.736 29.700 0.292 0.000 0.746 159 E HN 0.638 nan 8.360 nan 0.000 0.452 160 Q N 0.401 120.316 119.800 0.193 0.000 2.050 160 Q HA -0.217 4.128 4.340 0.010 0.000 0.202 160 Q C 1.818 177.732 176.000 -0.142 0.000 0.980 160 Q CA 1.616 57.251 55.803 -0.280 0.000 0.840 160 Q CB -0.532 27.972 28.738 -0.390 0.000 0.898 160 Q HN 0.457 nan 8.270 nan 0.000 0.424 161 Y N -0.332 119.917 120.300 -0.084 0.000 2.145 161 Y HA -0.259 4.296 4.550 0.009 0.000 0.286 161 Y C 1.905 177.785 175.900 -0.033 0.000 1.145 161 Y CA 1.607 59.712 58.100 0.007 0.000 1.148 161 Y CB -0.334 38.279 38.460 0.255 0.000 0.981 161 Y HN 0.296 nan 8.280 nan 0.000 0.507 162 L N 0.807 122.042 121.223 0.020 0.000 2.013 162 L HA -0.221 4.125 4.340 0.010 0.000 0.212 162 L C 2.474 179.073 176.870 -0.451 0.000 1.073 162 L CA 2.295 57.046 54.840 -0.148 0.000 0.753 162 L CB -1.327 40.718 42.059 -0.023 0.000 0.890 162 L HN 0.316 nan 8.230 nan 0.000 0.432 163 A N -1.181 121.279 122.820 -0.601 0.000 1.933 163 A HA -0.192 4.133 4.320 0.010 0.000 0.218 163 A C 1.854 179.160 177.584 -0.463 0.000 1.175 163 A CA 1.794 53.254 52.037 -0.963 0.000 0.628 163 A CB -0.733 17.946 19.000 -0.535 0.000 0.814 163 A HN 0.557 nan 8.150 nan 0.000 0.444 164 D N -0.195 120.005 120.400 -0.333 0.000 2.363 164 D HA -0.037 4.609 4.640 0.010 0.000 0.226 164 D C 2.088 178.252 176.300 -0.228 0.000 1.020 164 D CA 1.079 54.941 54.000 -0.230 0.000 0.892 164 D CB -0.047 40.632 40.800 -0.203 0.000 0.900 164 D HN 0.603 nan 8.370 nan 0.000 0.531 165 S N -0.655 114.877 115.700 -0.279 0.000 2.436 165 S HA 0.090 4.566 4.470 0.010 0.000 0.228 165 S C 1.917 176.439 174.600 -0.130 0.000 1.014 165 S CA 1.071 59.101 58.200 -0.283 0.000 0.950 165 S CB 0.110 63.130 63.200 -0.300 0.000 0.784 165 S HN 0.276 nan 8.310 nan 0.000 0.504 166 G N 0.165 108.932 108.800 -0.054 0.000 2.195 166 G HA2 -0.214 3.752 3.960 0.010 0.000 0.246 166 G HA3 -0.214 3.752 3.960 0.010 0.000 0.246 166 G C 0.203 175.133 174.900 0.050 0.000 0.984 166 G CA 0.280 45.385 45.100 0.008 0.000 0.633 166 G HN 0.672 nan 8.290 nan 0.000 0.525 167 T N 3.436 118.030 114.554 0.067 0.000 2.856 167 T HA 0.532 4.888 4.350 0.010 0.000 0.292 167 T C -2.255 172.573 174.700 0.212 0.000 0.980 167 T CA -0.743 61.422 62.100 0.109 0.000 1.091 167 T CB 1.847 70.775 68.868 0.099 0.000 0.936 167 T HN 0.072 nan 8.240 nan 0.000 0.503 168 P HA 0.181 nan 4.420 nan 0.000 0.264 168 P C -1.159 176.269 177.300 0.214 0.000 1.193 168 P CA -0.014 63.124 63.100 0.063 0.000 0.763 168 P CB 0.001 31.635 31.700 -0.110 0.000 0.810 169 Y N -0.886 119.477 120.300 0.104 0.000 2.609 169 Y HA 0.838 5.393 4.550 0.009 0.000 0.342 169 Y C -0.889 175.152 175.900 0.235 0.000 1.058 169 Y CA -1.135 57.098 58.100 0.221 0.000 1.055 169 Y CB 1.041 39.585 38.460 0.141 0.000 1.292 169 Y HN 0.132 nan 8.280 nan 0.000 0.476 170 T N 3.313 118.087 114.554 0.365 0.000 2.937 170 T HA 0.543 4.898 4.350 0.010 0.000 0.297 170 T C -0.945 173.881 174.700 0.210 0.000 0.991 170 T CA -0.410 61.839 62.100 0.249 0.000 0.990 170 T CB 0.961 69.978 68.868 0.248 0.000 0.991 170 T HN 0.616 nan 8.240 nan 0.000 0.440 171 I N 3.629 124.296 120.570 0.162 0.000 2.378 171 I HA 0.493 4.669 4.170 0.010 0.000 0.291 171 I C -0.551 175.382 176.117 -0.305 0.000 0.992 171 I CA -0.768 60.542 61.300 0.017 0.000 1.154 171 I CB 1.356 39.404 38.000 0.080 0.000 1.315 171 I HN 0.516 nan 8.210 nan 0.000 0.448 172 I N 6.768 127.144 120.570 -0.324 0.000 2.437 172 I HA 0.348 4.524 4.170 0.010 0.000 0.279 172 I C -0.243 175.705 176.117 -0.283 0.000 1.028 172 I CA -0.531 60.449 61.300 -0.533 0.000 1.142 172 I CB 1.030 38.856 38.000 -0.289 0.000 1.266 172 I HN 0.438 nan 8.210 nan 0.000 0.461 173 R N 4.993 125.321 120.500 -0.287 0.000 2.235 173 R HA 0.572 4.918 4.340 0.010 0.000 0.338 173 R C 0.074 176.322 176.300 -0.087 0.000 1.087 173 R CA -0.304 55.707 56.100 -0.147 0.000 0.948 173 R CB 1.118 31.335 30.300 -0.140 0.000 1.099 173 R HN 0.670 nan 8.270 nan 0.000 0.483 174 A N 2.264 125.052 122.820 -0.054 0.000 2.371 174 A HA 0.518 4.844 4.320 0.010 0.000 0.257 174 A C 0.725 178.306 177.584 -0.004 0.000 1.089 174 A CA -0.152 51.877 52.037 -0.013 0.000 0.794 174 A CB 0.536 19.535 19.000 -0.001 0.000 1.029 174 A HN 0.738 nan 8.150 nan 0.000 0.488 175 G N 0.387 109.197 108.800 0.016 0.000 2.588 175 G HA2 0.468 4.433 3.960 0.010 0.000 0.278 175 G HA3 0.468 4.433 3.960 0.010 0.000 0.278 175 G C 0.652 175.560 174.900 0.014 0.000 1.307 175 G CA -0.096 45.014 45.100 0.017 0.000 1.016 175 G HN 1.320 nan 8.290 nan 0.000 0.503 176 G N -1.116 107.694 108.800 0.016 0.000 2.265 176 G HA2 0.342 4.308 3.960 0.010 0.000 0.240 176 G HA3 0.342 4.308 3.960 0.010 0.000 0.240 176 G C -0.168 174.740 174.900 0.012 0.000 1.270 176 G CA -0.314 44.793 45.100 0.012 0.000 0.901 176 G HN 0.290 nan 8.290 nan 0.000 0.507 177 L N 1.947 123.175 121.223 0.009 0.000 2.371 177 L HA 0.472 4.818 4.340 0.010 0.000 0.272 177 L C 0.518 177.396 176.870 0.013 0.000 1.124 177 L CA -0.288 54.560 54.840 0.013 0.000 0.816 177 L CB 1.282 43.348 42.059 0.011 0.000 1.129 177 L HN 0.348 nan 8.230 nan 0.000 0.448 178 L N 2.700 123.934 121.223 0.018 0.000 2.365 178 L HA 0.420 4.766 4.340 0.010 0.000 0.273 178 L C -0.317 176.564 176.870 0.019 0.000 1.000 178 L CA -0.705 54.145 54.840 0.017 0.000 0.819 178 L CB 1.985 44.055 42.059 0.018 0.000 1.284 178 L HN 0.418 nan 8.230 nan 0.000 0.418 179 D N 3.600 124.010 120.400 0.017 0.000 2.896 179 D HA 0.221 4.867 4.640 0.010 0.000 0.240 179 D C -0.234 176.077 176.300 0.018 0.000 1.193 179 D CA 0.203 54.214 54.000 0.018 0.000 0.983 179 D CB 0.405 41.215 40.800 0.016 0.000 1.074 179 D HN 0.396 nan 8.370 nan 0.000 0.496 180 K N 0.127 120.539 120.400 0.021 0.000 2.433 180 K HA 0.309 4.635 4.320 0.010 0.000 0.252 180 K C -0.042 176.572 176.600 0.025 0.000 1.015 180 K CA -0.927 55.373 56.287 0.021 0.000 0.860 180 K CB 2.160 34.672 32.500 0.019 0.000 1.359 180 K HN -0.029 nan 8.250 nan 0.000 0.452 181 E N 0.547 120.761 120.200 0.024 0.000 2.452 181 E HA 0.060 4.416 4.350 0.010 0.000 0.261 181 E C -0.177 176.443 176.600 0.033 0.000 0.987 181 E CA 0.058 56.474 56.400 0.027 0.000 0.926 181 E CB 0.576 30.291 29.700 0.024 0.000 0.934 181 E HN 0.649 nan 8.360 nan 0.000 0.452 182 G N 1.736 110.560 108.800 0.039 0.000 2.477 182 G HA2 0.465 4.431 3.960 0.010 0.000 0.304 182 G HA3 0.465 4.431 3.960 0.010 0.000 0.304 182 G C 0.629 175.561 174.900 0.054 0.000 1.175 182 G CA -0.192 44.938 45.100 0.049 0.000 0.907 182 G HN 0.915 nan 8.290 nan 0.000 0.509 183 G N -1.581 107.260 108.800 0.068 0.000 2.143 183 G HA2 -0.212 3.754 3.960 0.010 0.000 0.249 183 G HA3 -0.212 3.754 3.960 0.010 0.000 0.249 183 G C 0.574 175.504 174.900 0.050 0.000 0.981 183 G CA 0.550 45.697 45.100 0.078 0.000 0.665 183 G HN 1.475 nan 8.290 nan 0.000 0.528 184 V N 0.223 120.158 119.914 0.036 0.000 3.346 184 V HA 0.433 4.559 4.120 0.010 0.000 0.309 184 V C 0.955 177.055 176.094 0.010 0.000 1.457 184 V CA 0.421 62.734 62.300 0.021 0.000 1.069 184 V CB 0.059 31.895 31.823 0.022 0.000 0.944 184 V HN 0.428 nan 8.190 nan 0.000 0.449 185 R N 0.565 121.071 120.500 0.009 0.000 2.725 185 R HA 0.457 4.803 4.340 0.010 0.000 0.277 185 R C -0.559 175.727 176.300 -0.023 0.000 0.987 185 R CA -0.661 55.437 56.100 -0.003 0.000 0.901 185 R CB 2.354 32.658 30.300 0.007 0.000 1.207 185 R HN 0.240 nan 8.270 nan 0.000 0.463 186 E N 2.867 123.045 120.200 -0.038 0.000 2.384 186 E HA 0.114 4.470 4.350 0.010 0.000 0.266 186 E C -0.886 175.680 176.600 -0.057 0.000 1.012 186 E CA -0.126 56.234 56.400 -0.066 0.000 0.901 186 E CB 0.651 30.313 29.700 -0.063 0.000 0.967 186 E HN 0.320 nan 8.360 nan 0.000 0.435 187 L N 5.290 126.461 121.223 -0.087 0.000 2.325 187 L HA 0.461 4.806 4.340 0.010 0.000 0.278 187 L C -0.445 176.381 176.870 -0.075 0.000 1.023 187 L CA -0.888 53.920 54.840 -0.054 0.000 0.811 187 L CB 1.130 43.168 42.059 -0.035 0.000 1.249 187 L HN 0.486 nan 8.230 nan 0.000 0.431 188 L N 3.035 124.241 121.223 -0.028 0.000 2.346 188 L HA 0.616 4.962 4.340 0.010 0.000 0.276 188 L C -0.620 176.255 176.870 0.008 0.000 1.006 188 L CA -0.856 53.965 54.840 -0.031 0.000 0.817 188 L CB 2.376 44.426 42.059 -0.014 0.000 1.272 188 L HN 0.245 nan 8.230 nan 0.000 0.421 189 V N 1.526 121.425 119.914 -0.026 0.000 2.483 189 V HA 0.818 4.944 4.120 0.010 0.000 0.295 189 V C 0.419 176.547 176.094 0.057 0.000 1.035 189 V CA -0.244 62.073 62.300 0.027 0.000 0.896 189 V CB 1.658 33.371 31.823 -0.184 0.000 0.986 189 V HN 0.919 nan 8.190 nan 0.000 0.447 190 G N 3.205 112.085 108.800 0.134 0.000 2.733 190 G HA2 0.697 4.663 3.960 0.010 0.000 0.288 190 G HA3 0.697 4.663 3.960 0.010 0.000 0.288 190 G C -1.516 173.451 174.900 0.112 0.000 1.373 190 G CA -0.743 44.410 45.100 0.089 0.000 0.895 190 G HN 0.643 nan 8.290 nan 0.000 0.479 191 K N 0.066 120.506 120.400 0.067 0.000 2.378 191 K HA 0.452 4.778 4.320 0.010 0.000 0.252 191 K C -0.890 175.725 176.600 0.024 0.000 0.931 191 K CA -0.477 55.842 56.287 0.053 0.000 0.794 191 K CB 1.291 33.822 32.500 0.050 0.000 1.181 191 K HN 0.355 nan 8.250 nan 0.000 0.425 192 D N 3.622 124.022 120.400 -0.000 0.000 2.689 192 D HA -0.181 4.465 4.640 0.010 0.000 0.237 192 D C -0.774 175.525 176.300 -0.001 0.000 1.148 192 D CA 1.767 55.759 54.000 -0.013 0.000 0.656 192 D CB -0.864 39.935 40.800 -0.001 0.000 1.050 192 D HN 0.878 nan 8.370 nan 0.000 0.426 193 D N -2.141 118.260 120.400 0.002 0.000 3.077 193 D HA -0.237 4.409 4.640 0.010 0.000 0.212 193 D C 1.488 177.799 176.300 0.019 0.000 1.125 193 D CA 1.352 55.360 54.000 0.014 0.000 0.970 193 D CB -1.223 39.589 40.800 0.019 0.000 1.110 193 D HN 0.805 nan 8.370 nan 0.000 0.419 194 E N 0.132 120.343 120.200 0.019 0.000 2.160 194 E HA -0.196 4.160 4.350 0.010 0.000 0.195 194 E C 1.894 178.504 176.600 0.017 0.000 0.991 194 E CA 0.658 57.068 56.400 0.017 0.000 0.810 194 E CB -0.183 29.527 29.700 0.017 0.000 0.742 194 E HN 0.245 nan 8.360 nan 0.000 0.466 195 L N 1.069 122.305 121.223 0.022 0.000 2.275 195 L HA -0.026 4.320 4.340 0.010 0.000 0.215 195 L C 2.248 179.130 176.870 0.019 0.000 1.119 195 L CA 1.127 55.980 54.840 0.021 0.000 0.790 195 L CB -0.666 41.410 42.059 0.028 0.000 0.919 195 L HN 0.283 nan 8.230 nan 0.000 0.443 196 L N -1.103 120.133 121.223 0.022 0.000 2.265 196 L HA -0.187 4.159 4.340 0.010 0.000 0.215 196 L C 1.977 178.854 176.870 0.012 0.000 1.117 196 L CA 0.613 55.466 54.840 0.022 0.000 0.782 196 L CB -0.372 41.706 42.059 0.031 0.000 0.914 196 L HN 0.317 nan 8.230 nan 0.000 0.441 197 Q N -0.231 119.575 119.800 0.009 0.000 2.403 197 Q HA 0.049 4.394 4.340 0.010 0.000 0.203 197 Q C 0.992 176.994 176.000 0.003 0.000 0.932 197 Q CA 0.405 56.211 55.803 0.004 0.000 0.945 197 Q CB -0.023 28.717 28.738 0.004 0.000 1.045 197 Q HN 0.558 nan 8.270 nan 0.000 0.511 198 T N -3.574 110.983 114.554 0.006 0.000 2.919 198 T HA 0.369 4.724 4.350 0.010 0.000 0.282 198 T C -0.029 174.673 174.700 0.004 0.000 1.020 198 T CA -0.730 61.372 62.100 0.004 0.000 0.994 198 T CB 1.208 70.079 68.868 0.004 0.000 1.180 198 T HN -0.201 nan 8.240 nan 0.000 0.566 199 D N 0.364 120.766 120.400 0.002 0.000 2.358 199 D HA 0.183 4.829 4.640 0.010 0.000 0.224 199 D C 0.296 176.599 176.300 0.004 0.000 1.123 199 D CA 0.001 54.003 54.000 0.003 0.000 0.833 199 D CB 0.214 41.014 40.800 0.001 0.000 0.946 199 D HN 0.737 nan 8.370 nan 0.000 0.505 200 T N -1.473 113.084 114.554 0.006 0.000 3.444 200 T HA 0.210 4.566 4.350 0.010 0.000 0.265 200 T C 0.467 175.175 174.700 0.014 0.000 1.537 200 T CA -0.826 61.278 62.100 0.007 0.000 1.530 200 T CB 0.076 68.945 68.868 0.002 0.000 0.958 200 T HN 0.132 nan 8.240 nan 0.000 0.684 201 K N -0.253 120.156 120.400 0.016 0.000 2.501 201 K HA 0.248 4.574 4.320 0.010 0.000 0.204 201 K C 0.192 176.805 176.600 0.023 0.000 1.067 201 K CA -0.452 55.848 56.287 0.022 0.000 1.060 201 K CB 0.601 33.114 32.500 0.021 0.000 0.873 201 K HN 0.446 nan 8.250 nan 0.000 0.540 202 T N -2.221 112.346 114.554 0.021 0.000 2.926 202 T HA 0.644 4.999 4.350 0.010 0.000 0.289 202 T C -0.824 173.892 174.700 0.025 0.000 1.054 202 T CA -0.822 61.291 62.100 0.021 0.000 1.015 202 T CB 2.161 71.039 68.868 0.017 0.000 1.167 202 T HN 0.011 nan 8.240 nan 0.000 0.526 203 V N 1.331 121.262 119.914 0.028 0.000 2.882 203 V HA 0.530 4.656 4.120 0.010 0.000 0.295 203 V C -3.029 173.085 176.094 0.034 0.000 1.273 203 V CA -2.042 60.279 62.300 0.035 0.000 0.949 203 V CB 2.521 34.373 31.823 0.048 0.000 1.071 203 V HN 0.840 nan 8.190 nan 0.000 0.432 204 P HA 0.296 nan 4.420 nan 0.000 0.268 204 P C 0.473 177.797 177.300 0.041 0.000 1.205 204 P CA 0.091 63.213 63.100 0.036 0.000 0.771 204 P CB 0.504 32.226 31.700 0.037 0.000 0.858 205 R N 2.735 123.256 120.500 0.035 0.000 2.105 205 R HA -0.168 4.178 4.340 0.010 0.000 0.239 205 R C 2.018 178.343 176.300 0.041 0.000 1.135 205 R CA 1.879 58.000 56.100 0.035 0.000 0.967 205 R CB -0.845 29.472 30.300 0.029 0.000 0.861 205 R HN 0.526 nan 8.270 nan 0.000 0.442 206 A N 1.415 124.260 122.820 0.042 0.000 1.940 206 A HA -0.204 4.122 4.320 0.010 0.000 0.219 206 A C 1.565 179.185 177.584 0.060 0.000 1.176 206 A CA 1.787 53.852 52.037 0.047 0.000 0.631 206 A CB -0.307 18.720 19.000 0.045 0.000 0.814 206 A HN 0.201 nan 8.150 nan 0.000 0.446 207 D N -0.379 120.062 120.400 0.068 0.000 2.149 207 D HA -0.064 4.582 4.640 0.010 0.000 0.201 207 D C 2.131 178.493 176.300 0.103 0.000 0.972 207 D CA 1.311 55.367 54.000 0.094 0.000 0.835 207 D CB -0.303 40.553 40.800 0.092 0.000 0.966 207 D HN 0.238 nan 8.370 nan 0.000 0.476 208 V N 1.927 121.891 119.914 0.083 0.000 2.287 208 V HA -0.268 3.857 4.120 0.010 0.000 0.248 208 V C 2.661 178.798 176.094 0.071 0.000 1.053 208 V CA 1.853 64.203 62.300 0.083 0.000 1.027 208 V CB -0.927 30.930 31.823 0.056 0.000 0.646 208 V HN 0.158 nan 8.190 nan 0.000 0.447 209 A N 0.112 122.962 122.820 0.051 0.000 1.884 209 A HA -0.345 3.981 4.320 0.010 0.000 0.219 209 A C 2.220 179.818 177.584 0.024 0.000 1.197 209 A CA 2.513 54.569 52.037 0.032 0.000 0.637 209 A CB -0.648 18.371 19.000 0.031 0.000 0.827 209 A HN 0.596 nan 8.150 nan 0.000 0.450 210 E N -0.302 119.921 120.200 0.038 0.000 2.077 210 E HA -0.114 4.242 4.350 0.010 0.000 0.193 210 E C 1.781 178.361 176.600 -0.032 0.000 0.989 210 E CA 1.481 57.884 56.400 0.005 0.000 0.800 210 E CB -0.400 29.325 29.700 0.042 0.000 0.746 210 E HN 0.247 nan 8.360 nan 0.000 0.452 211 V N -0.047 119.917 119.914 0.084 0.000 2.469 211 V HA -0.347 3.778 4.120 0.010 0.000 0.251 211 V C 2.469 178.697 176.094 0.222 0.000 1.064 211 V CA 1.699 64.115 62.300 0.194 0.000 1.066 211 V CB -0.569 31.451 31.823 0.328 0.000 0.667 211 V HN 0.508 nan 8.190 nan 0.000 0.461 212 C N -0.349 119.018 119.300 0.112 0.000 2.432 212 C HA -0.119 4.347 4.460 0.010 0.000 0.277 212 C C 2.579 177.559 174.990 -0.017 0.000 1.249 212 C CA 0.491 59.535 59.018 0.044 0.000 1.725 212 C CB -0.882 26.852 27.740 -0.012 0.000 2.028 212 C HN 0.472 nan 8.230 nan 0.000 0.477 213 I N 0.860 121.403 120.570 -0.045 0.000 2.127 213 I HA -0.179 3.996 4.170 0.010 0.000 0.241 213 I C 2.613 178.776 176.117 0.076 0.000 1.075 213 I CA 1.627 62.886 61.300 -0.070 0.000 1.334 213 I CB -1.658 36.327 38.000 -0.025 0.000 1.040 213 I HN 0.428 nan 8.210 nan 0.000 0.405 214 Q N 0.515 120.348 119.800 0.055 0.000 2.124 214 Q HA -0.089 4.257 4.340 0.010 0.000 0.202 214 Q C 2.404 178.663 176.000 0.432 0.000 0.977 214 Q CA 1.604 57.535 55.803 0.212 0.000 0.850 214 Q CB -0.581 27.992 28.738 -0.275 0.000 0.901 214 Q HN 0.544 nan 8.270 nan 0.000 0.429 215 A N 0.952 123.933 122.820 0.268 0.000 1.958 215 A HA -0.194 4.132 4.320 0.010 0.000 0.221 215 A C 1.987 179.652 177.584 0.134 0.000 1.178 215 A CA 1.346 53.372 52.037 -0.019 0.000 0.642 215 A CB -0.505 18.517 19.000 0.035 0.000 0.816 215 A HN 0.273 nan 8.150 nan 0.000 0.453 216 L N -1.053 120.249 121.223 0.132 0.000 2.376 216 L HA 0.034 4.380 4.340 0.010 0.000 0.219 216 L C 1.874 178.862 176.870 0.197 0.000 1.133 216 L CA 1.260 56.203 54.840 0.172 0.000 0.816 216 L CB -0.581 41.533 42.059 0.092 0.000 0.933 216 L HN 0.412 nan 8.230 nan 0.000 0.449 217 L N -3.078 118.222 121.223 0.128 0.000 2.664 217 L HA 0.181 4.526 4.340 0.010 0.000 0.233 217 L C -0.396 176.164 176.870 -0.516 0.000 1.113 217 L CA -0.130 54.604 54.840 -0.177 0.000 0.896 217 L CB 0.176 42.067 42.059 -0.280 0.000 1.163 217 L HN -0.083 nan 8.230 nan 0.000 0.497 218 F N -0.643 119.332 119.950 0.042 0.000 2.518 218 F HA 0.293 4.825 4.527 0.009 0.000 0.323 218 F C 1.215 176.971 175.800 -0.073 0.000 1.129 218 F CA -0.754 57.257 58.000 0.019 0.000 0.920 218 F CB 1.695 40.764 39.000 0.115 0.000 1.160 218 F HN -0.289 nan 8.300 nan 0.000 0.440 219 E N 1.388 121.634 120.200 0.077 0.000 2.171 219 E HA -0.212 4.143 4.350 0.010 0.000 0.197 219 E C 1.590 178.173 176.600 -0.030 0.000 0.997 219 E CA 1.524 57.915 56.400 -0.014 0.000 0.810 219 E CB 0.089 29.787 29.700 -0.003 0.000 0.738 219 E HN 0.657 nan 8.360 nan 0.000 0.467 220 E N -0.604 119.632 120.200 0.060 0.000 2.209 220 E HA -0.147 4.209 4.350 0.010 0.000 0.196 220 E C 1.691 178.243 176.600 -0.079 0.000 0.993 220 E CA 1.212 57.635 56.400 0.038 0.000 0.819 220 E CB -0.231 29.555 29.700 0.143 0.000 0.745 220 E HN 0.344 nan 8.360 nan 0.000 0.477 221 A N 0.548 123.210 122.820 -0.264 0.000 2.119 221 A HA -0.036 4.289 4.320 0.010 0.000 0.216 221 A C 0.657 178.094 177.584 -0.245 0.000 1.152 221 A CA 0.343 52.085 52.037 -0.491 0.000 0.708 221 A CB -0.018 18.412 19.000 -0.950 0.000 0.805 221 A HN 0.017 nan 8.150 nan 0.000 0.460 222 K N 0.370 120.596 120.400 -0.291 0.000 2.237 222 K HA 0.247 4.573 4.320 0.010 0.000 0.270 222 K C -0.420 175.946 176.600 -0.390 0.000 1.015 222 K CA 0.022 56.066 56.287 -0.406 0.000 0.949 222 K CB 0.180 32.409 32.500 -0.451 0.000 0.976 222 K HN 0.458 nan 8.250 nan 0.000 0.472 223 N N 0.969 119.256 118.700 -0.688 0.000 2.727 223 N HA -0.172 4.574 4.740 0.010 0.000 0.249 223 N C -1.268 173.901 175.510 -0.568 0.000 1.048 223 N CA 0.699 53.135 53.050 -1.024 0.000 0.714 223 N CB -0.450 37.786 38.487 -0.419 0.000 0.959 223 N HN 0.343 nan 8.380 nan 0.000 0.544 224 K N 0.484 120.636 120.400 -0.414 0.000 2.316 224 K HA 0.812 5.138 4.320 0.010 0.000 0.251 224 K C -0.562 176.174 176.600 0.226 0.000 0.934 224 K CA -0.623 55.683 56.287 0.032 0.000 0.802 224 K CB 2.155 34.746 32.500 0.151 0.000 1.171 224 K HN 0.171 nan 8.250 nan 0.000 0.426 225 A N 3.140 126.135 122.820 0.291 0.000 2.343 225 A HA 0.845 5.170 4.320 0.010 0.000 0.308 225 A C -1.114 176.603 177.584 0.220 0.000 1.092 225 A CA -0.721 51.431 52.037 0.192 0.000 0.751 225 A CB 0.308 19.380 19.000 0.119 0.000 1.203 225 A HN 0.637 nan 8.150 nan 0.000 0.452 226 F N -0.092 119.891 119.950 0.055 0.000 2.668 226 F HA 0.722 5.255 4.527 0.009 0.000 0.309 226 F C -1.224 174.594 175.800 0.030 0.000 1.117 226 F CA -1.224 56.802 58.000 0.042 0.000 0.951 226 F CB 0.925 39.973 39.000 0.080 0.000 1.323 226 F HN 0.346 nan 8.300 nan 0.000 0.451 227 D N 1.726 122.237 120.400 0.185 0.000 2.253 227 D HA 0.497 5.142 4.640 0.010 0.000 0.249 227 D C -1.209 175.243 176.300 0.253 0.000 1.049 227 D CA -0.099 53.956 54.000 0.092 0.000 0.929 227 D CB 2.254 43.094 40.800 0.067 0.000 1.176 227 D HN 0.625 nan 8.370 nan 0.000 0.437 228 L N 1.091 122.402 121.223 0.147 0.000 2.377 228 L HA 0.608 4.954 4.340 0.010 0.000 0.270 228 L C -0.083 176.848 176.870 0.101 0.000 0.991 228 L CA -0.130 54.824 54.840 0.190 0.000 0.851 228 L CB 1.297 43.484 42.059 0.213 0.000 1.218 228 L HN 0.426 nan 8.230 nan 0.000 0.420 229 G N 2.181 111.031 108.800 0.084 0.000 3.016 229 G HA2 0.805 4.771 3.960 0.010 0.000 0.270 229 G HA3 0.805 4.771 3.960 0.010 0.000 0.270 229 G C -1.274 173.649 174.900 0.039 0.000 1.352 229 G CA -0.080 45.051 45.100 0.051 0.000 1.060 229 G HN 0.827 nan 8.290 nan 0.000 0.538 230 S N -1.359 114.355 115.700 0.024 0.000 2.550 230 S HA 0.587 5.063 4.470 0.010 0.000 0.270 230 S C -1.143 173.460 174.600 0.004 0.000 1.145 230 S CA -0.974 57.233 58.200 0.012 0.000 0.852 230 S CB 2.073 65.285 63.200 0.020 0.000 1.119 230 S HN 0.581 nan 8.310 nan 0.000 0.465 231 K N 1.639 122.035 120.400 -0.006 0.000 2.144 231 K HA 0.509 4.835 4.320 0.010 0.000 0.270 231 K C -2.513 174.085 176.600 -0.003 0.000 1.005 231 K CA -2.145 54.138 56.287 -0.006 0.000 0.932 231 K CB 0.406 32.897 32.500 -0.015 0.000 1.021 231 K HN 0.453 nan 8.250 nan 0.000 0.462 232 P HA -0.111 nan 4.420 nan 0.000 0.269 232 P C -0.592 176.709 177.300 0.001 0.000 1.217 232 P CA 0.083 63.184 63.100 0.002 0.000 0.783 232 P CB 0.484 32.185 31.700 0.002 0.000 0.898 233 E N 0.452 120.654 120.200 0.004 0.000 2.373 233 E HA 0.234 4.590 4.350 0.010 0.000 0.267 233 E C 1.106 177.707 176.600 0.002 0.000 1.032 233 E CA 0.399 56.801 56.400 0.004 0.000 0.889 233 E CB -0.313 29.391 29.700 0.008 0.000 0.984 233 E HN 0.756 nan 8.360 nan 0.000 0.425 234 G N 2.778 111.578 108.800 -0.000 0.000 2.267 234 G HA2 -0.400 3.566 3.960 0.010 0.000 0.257 234 G HA3 -0.400 3.566 3.960 0.010 0.000 0.257 234 G C 1.012 175.910 174.900 -0.004 0.000 0.998 234 G CA 1.169 46.269 45.100 -0.001 0.000 0.620 234 G HN 0.722 nan 8.290 nan 0.000 0.529 235 T N -3.070 111.480 114.554 -0.006 0.000 2.937 235 T HA 0.495 4.851 4.350 0.010 0.000 0.260 235 T C 1.238 175.930 174.700 -0.013 0.000 1.051 235 T CA 2.108 64.203 62.100 -0.009 0.000 1.141 235 T CB 0.228 69.091 68.868 -0.008 0.000 0.879 235 T HN 1.516 nan 8.240 nan 0.000 0.459 236 S N -0.515 115.176 115.700 -0.016 0.000 2.843 236 S HA 0.511 4.986 4.470 0.010 0.000 0.301 236 S C -1.032 173.552 174.600 -0.026 0.000 1.206 236 S CA -0.174 58.013 58.200 -0.023 0.000 0.875 236 S CB 1.175 64.359 63.200 -0.027 0.000 1.248 236 S HN 0.520 nan 8.310 nan 0.000 0.555 237 T N 2.613 117.146 114.554 -0.036 0.000 2.744 237 T HA 0.666 5.022 4.350 0.010 0.000 0.291 237 T C -2.852 171.815 174.700 -0.055 0.000 0.957 237 T CA -1.614 60.462 62.100 -0.041 0.000 1.002 237 T CB 0.645 69.487 68.868 -0.043 0.000 0.919 237 T HN 0.294 nan 8.240 nan 0.000 0.468 238 P HA 0.187 nan 4.420 nan 0.000 0.268 238 P C -0.131 177.115 177.300 -0.090 0.000 1.204 238 P CA -0.186 62.886 63.100 -0.047 0.000 0.768 238 P CB 0.283 31.975 31.700 -0.014 0.000 0.842 239 T N 4.270 118.737 114.554 -0.145 0.000 2.928 239 T HA 0.058 4.414 4.350 0.010 0.000 0.305 239 T C 1.185 175.691 174.700 -0.323 0.000 1.035 239 T CA 0.214 62.130 62.100 -0.306 0.000 1.145 239 T CB 0.302 68.901 68.868 -0.448 0.000 0.963 239 T HN 0.359 nan 8.240 nan 0.000 0.545 240 K N 1.063 121.252 120.400 -0.352 0.000 2.548 240 K HA 0.115 4.440 4.320 0.010 0.000 0.209 240 K C 0.146 176.604 176.600 -0.237 0.000 1.420 240 K CA -0.070 56.101 56.287 -0.194 0.000 0.985 240 K CB 0.416 32.892 32.500 -0.041 0.000 1.249 240 K HN 0.449 nan 8.250 nan 0.000 0.557 241 D N 1.077 121.271 120.400 -0.344 0.000 2.453 241 D HA 0.133 4.779 4.640 0.010 0.000 0.223 241 D C 0.313 176.324 176.300 -0.483 0.000 1.183 241 D CA -0.316 53.527 54.000 -0.262 0.000 0.933 241 D CB -0.100 40.586 40.800 -0.190 0.000 1.038 241 D HN -0.121 nan 8.370 nan 0.000 0.513 242 F N 1.972 121.695 119.950 -0.378 0.000 2.367 242 F HA 0.030 4.562 4.527 0.009 0.000 0.298 242 F C 2.473 177.783 175.800 -0.817 0.000 1.094 242 F CA 0.419 58.025 58.000 -0.656 0.000 1.409 242 F CB 0.053 38.741 39.000 -0.521 0.000 1.064 242 F HN 0.286 nan 8.300 nan 0.000 0.528 243 K N 0.825 120.790 120.400 -0.725 0.000 2.057 243 K HA -0.192 4.134 4.320 0.010 0.000 0.207 243 K C 2.294 178.778 176.600 -0.192 0.000 1.049 243 K CA 1.275 57.301 56.287 -0.434 0.000 0.931 243 K CB -0.291 32.151 32.500 -0.097 0.000 0.714 243 K HN 0.214 nan 8.250 nan 0.000 0.440 244 A N 1.460 124.151 122.820 -0.215 0.000 1.858 244 A HA -0.186 4.140 4.320 0.010 0.000 0.216 244 A C 2.088 179.528 177.584 -0.239 0.000 1.190 244 A CA 1.488 53.414 52.037 -0.184 0.000 0.617 244 A CB -0.805 18.084 19.000 -0.185 0.000 0.827 244 A HN 0.377 nan 8.150 nan 0.000 0.443 245 L N -1.608 119.383 121.223 -0.388 0.000 2.021 245 L HA -0.185 4.161 4.340 0.010 0.000 0.215 245 L C 2.162 178.764 176.870 -0.447 0.000 1.074 245 L CA 2.125 56.667 54.840 -0.497 0.000 0.760 245 L CB -0.565 41.047 42.059 -0.745 0.000 0.889 245 L HN 0.381 nan 8.230 nan 0.000 0.433 246 F N -1.405 118.396 119.950 -0.248 0.000 2.512 246 F HA 0.017 4.549 4.527 0.010 0.000 0.296 246 F C 2.500 178.202 175.800 -0.163 0.000 1.110 246 F CA 0.878 58.740 58.000 -0.230 0.000 1.446 246 F CB -0.859 38.056 39.000 -0.142 0.000 1.092 246 F HN -0.022 nan 8.300 nan 0.000 0.554 247 S N -0.464 115.248 115.700 0.019 0.000 2.555 247 S HA -0.131 4.345 4.470 0.010 0.000 0.230 247 S C 1.771 176.350 174.600 -0.035 0.000 0.978 247 S CA 0.482 58.681 58.200 -0.001 0.000 0.934 247 S CB -0.359 62.834 63.200 -0.012 0.000 0.766 247 S HN 0.488 nan 8.310 nan 0.000 0.533 248 Q N 0.586 120.338 119.800 -0.080 0.000 2.369 248 Q HA 0.046 4.392 4.340 0.010 0.000 0.206 248 Q C -0.008 175.960 176.000 -0.052 0.000 0.963 248 Q CA 0.528 56.282 55.803 -0.081 0.000 0.894 248 Q CB 0.041 28.704 28.738 -0.126 0.000 0.965 248 Q HN 0.324 nan 8.270 nan 0.000 0.475 249 V N 0.542 120.431 119.914 -0.043 0.000 2.439 249 V HA 0.125 4.251 4.120 0.010 0.000 0.282 249 V C 0.586 176.703 176.094 0.037 0.000 1.039 249 V CA -0.019 62.282 62.300 0.002 0.000 0.913 249 V CB 1.626 33.450 31.823 0.002 0.000 0.983 249 V HN 0.104 nan 8.190 nan 0.000 0.460 250 T N 1.002 115.588 114.554 0.053 0.000 2.954 250 T HA 0.064 4.420 4.350 0.010 0.000 0.252 250 T C 0.887 175.633 174.700 0.077 0.000 0.983 250 T CA 0.054 62.185 62.100 0.052 0.000 0.941 250 T CB 0.397 69.287 68.868 0.038 0.000 1.141 250 T HN 0.528 nan 8.240 nan 0.000 0.500 251 S N 2.228 117.988 115.700 0.101 0.000 2.537 251 S HA 0.173 4.649 4.470 0.010 0.000 0.286 251 S C 1.068 175.769 174.600 0.169 0.000 1.299 251 S CA -0.286 57.991 58.200 0.128 0.000 1.067 251 S CB 0.750 64.023 63.200 0.123 0.000 0.864 251 S HN 0.119 nan 8.310 nan 0.000 0.494 252 R N 1.105 121.728 120.500 0.205 0.000 2.276 252 R HA 0.449 4.795 4.340 0.010 0.000 0.196 252 R C -0.145 176.447 176.300 0.487 0.000 0.961 252 R CA 0.314 56.600 56.100 0.311 0.000 1.024 252 R CB -0.333 30.132 30.300 0.275 0.000 0.940 252 R HN 0.632 nan 8.270 nan 0.000 0.480 253 F N 0.000 120.053 119.950 0.172 0.000 2.286 253 F HA 0.000 4.533 4.527 0.010 0.000 0.279 253 F CA 0.000 58.073 58.000 0.121 0.000 1.383 253 F CB 0.000 39.040 39.000 0.067 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574