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 3b2u_1_W DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSQTLSL TcTVSGGSIS SGDYYWSWIR QPPGKGLEWI DATA SEQUENCE GYIYYSGSTD YNPSLKSRVT MSVDTSKNQF SLKVNSVTAA DTAVYYcARV DATA SEQUENCE SIFGVGTFDY WGQGTLVTVS SASTKGPSVF PLAPSXXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.951 176.000 -0.081 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 2 V N 1.674 121.455 119.914 -0.221 0.000 2.585 2 V HA 0.192 4.312 4.120 -0.001 0.000 0.296 2 V C 0.169 176.082 176.094 -0.301 0.000 1.035 2 V CA 0.612 62.685 62.300 -0.378 0.000 1.084 2 V CB 1.065 32.414 31.823 -0.789 0.000 0.953 2 V HN 0.477 nan 8.190 nan 0.000 0.483 3 Q N 3.904 123.615 119.800 -0.148 0.000 2.305 3 Q HA 0.608 4.947 4.340 -0.001 0.000 0.271 3 Q C -1.695 174.308 176.000 0.005 0.000 1.046 3 Q CA -0.776 55.008 55.803 -0.033 0.000 0.798 3 Q CB 2.493 31.233 28.738 0.003 0.000 1.286 3 Q HN 0.517 nan 8.270 nan 0.000 0.435 4 L N 2.019 123.281 121.223 0.065 0.000 2.334 4 L HA 0.530 4.870 4.340 -0.001 0.000 0.276 4 L C -0.712 176.193 176.870 0.060 0.000 1.014 4 L CA -0.134 54.748 54.840 0.071 0.000 0.815 4 L CB 1.932 44.066 42.059 0.125 0.000 1.268 4 L HN 0.550 nan 8.230 nan 0.000 0.428 5 Q N 1.596 121.403 119.800 0.011 0.000 2.280 5 Q HA 0.429 4.768 4.340 -0.001 0.000 0.259 5 Q C -1.463 174.535 176.000 -0.004 0.000 0.964 5 Q CA -0.676 55.139 55.803 0.020 0.000 0.844 5 Q CB 1.969 30.719 28.738 0.020 0.000 1.334 5 Q HN 0.596 nan 8.270 nan 0.000 0.423 6 E N 0.928 121.147 120.200 0.032 0.000 2.319 6 E HA 0.599 4.948 4.350 -0.001 0.000 0.268 6 E C -0.878 175.750 176.600 0.046 0.000 1.050 6 E CA -0.168 56.274 56.400 0.070 0.000 0.878 6 E CB 1.616 31.396 29.700 0.134 0.000 1.066 6 E HN 0.569 nan 8.360 nan 0.000 0.406 7 S N -0.260 115.465 115.700 0.042 0.000 2.588 7 S HA 0.914 5.384 4.470 -0.001 0.000 0.269 7 S C -0.214 174.376 174.600 -0.016 0.000 1.157 7 S CA -0.430 57.774 58.200 0.007 0.000 0.824 7 S CB 1.843 65.041 63.200 -0.004 0.000 1.126 7 S HN 0.984 nan 8.310 nan 0.000 0.464 8 G N 0.438 109.217 108.800 -0.034 0.000 2.359 8 G HA2 0.424 4.383 3.960 -0.001 0.000 0.314 8 G HA3 0.424 4.383 3.960 -0.001 0.000 0.314 8 G C -3.478 171.385 174.900 -0.062 0.000 1.364 8 G CA -0.754 44.309 45.100 -0.061 0.000 0.978 8 G HN 0.794 nan 8.290 nan 0.000 0.615 9 P HA 0.347 nan 4.420 nan 0.000 0.266 9 P C 1.065 178.329 177.300 -0.060 0.000 1.195 9 P CA 0.666 63.731 63.100 -0.058 0.000 0.768 9 P CB 0.813 32.478 31.700 -0.058 0.000 0.838 10 G N 0.875 109.650 108.800 -0.042 0.000 2.985 10 G HA2 0.245 4.204 3.960 -0.001 0.000 0.209 10 G HA3 0.245 4.204 3.960 -0.001 0.000 0.209 10 G C -0.275 174.612 174.900 -0.021 0.000 1.165 10 G CA 0.261 45.340 45.100 -0.036 0.000 0.776 10 G HN 0.433 nan 8.290 nan 0.000 0.541 11 L N 0.677 121.892 121.223 -0.014 0.000 2.470 11 L HA 0.689 5.029 4.340 -0.001 0.000 0.268 11 L C -1.215 175.665 176.870 0.015 0.000 0.964 11 L CA -0.820 54.034 54.840 0.023 0.000 0.839 11 L CB 2.417 44.507 42.059 0.052 0.000 1.276 11 L HN -0.146 nan 8.230 nan 0.000 0.403 12 V N 3.711 123.640 119.914 0.025 0.000 2.823 12 V HA 0.552 4.672 4.120 -0.001 0.000 0.312 12 V C -0.324 175.787 176.094 0.029 0.000 1.072 12 V CA -1.013 61.291 62.300 0.005 0.000 0.937 12 V CB 2.217 34.020 31.823 -0.033 0.000 1.013 12 V HN 0.645 nan 8.190 nan 0.000 0.430 13 K N 3.041 123.448 120.400 0.012 0.000 2.174 13 K HA 0.443 4.763 4.320 -0.001 0.000 0.275 13 K C -2.618 173.981 176.600 -0.002 0.000 1.015 13 K CA -1.618 54.675 56.287 0.009 0.000 0.933 13 K CB 1.177 33.676 32.500 -0.001 0.000 1.025 13 K HN 0.375 nan 8.250 nan 0.000 0.463 14 P HA -0.116 nan 4.420 nan 0.000 0.266 14 P C 0.104 177.395 177.300 -0.015 0.000 1.195 14 P CA 0.632 63.727 63.100 -0.007 0.000 0.768 14 P CB 0.715 32.409 31.700 -0.009 0.000 0.838 15 S N -0.135 115.555 115.700 -0.017 0.000 2.319 15 S HA -0.160 4.310 4.470 -0.001 0.000 0.253 15 S C 0.355 174.938 174.600 -0.028 0.000 1.235 15 S CA 0.405 58.592 58.200 -0.022 0.000 1.388 15 S CB -1.777 61.410 63.200 -0.020 0.000 1.723 15 S HN 0.484 nan 8.310 nan 0.000 0.611 16 Q N 1.851 121.633 119.800 -0.030 0.000 2.199 16 Q HA 0.585 4.925 4.340 -0.001 0.000 0.232 16 Q C 0.032 176.000 176.000 -0.053 0.000 0.969 16 Q CA 0.203 55.983 55.803 -0.039 0.000 0.925 16 Q CB 0.778 29.496 28.738 -0.034 0.000 1.198 16 Q HN 0.544 nan 8.270 nan 0.000 0.494 17 T N 1.812 116.327 114.554 -0.066 0.000 2.897 17 T HA 0.380 4.729 4.350 -0.001 0.000 0.294 17 T C 0.182 174.815 174.700 -0.112 0.000 1.004 17 T CA -0.616 61.429 62.100 -0.091 0.000 1.106 17 T CB 0.128 68.941 68.868 -0.093 0.000 0.949 17 T HN 0.374 nan 8.240 nan 0.000 0.520 18 L N 0.595 121.726 121.223 -0.154 0.000 2.334 18 L HA 0.880 5.220 4.340 -0.001 0.000 0.275 18 L C -0.320 176.396 176.870 -0.257 0.000 1.036 18 L CA -0.284 54.432 54.840 -0.207 0.000 0.807 18 L CB 1.790 43.692 42.059 -0.262 0.000 1.231 18 L HN 0.461 nan 8.230 nan 0.000 0.438 19 S N 4.085 119.632 115.700 -0.254 0.000 2.672 19 S HA 0.817 5.287 4.470 -0.001 0.000 0.291 19 S C -0.830 173.611 174.600 -0.266 0.000 1.145 19 S CA -0.487 57.561 58.200 -0.253 0.000 1.013 19 S CB 0.844 63.944 63.200 -0.167 0.000 1.017 19 S HN 0.651 nan 8.310 nan 0.000 0.487 20 L N 2.242 123.256 121.223 -0.347 0.000 2.388 20 L HA 0.708 5.047 4.340 -0.001 0.000 0.264 20 L C -0.426 176.340 176.870 -0.173 0.000 0.998 20 L CA -0.712 53.963 54.840 -0.275 0.000 0.817 20 L CB 2.631 44.463 42.059 -0.378 0.000 1.338 20 L HN 0.461 nan 8.230 nan 0.000 0.414 21 T N -0.007 114.545 114.554 -0.005 0.000 2.876 21 T HA 0.306 4.656 4.350 -0.001 0.000 0.289 21 T C -1.148 173.591 174.700 0.065 0.000 1.014 21 T CA -0.384 61.741 62.100 0.042 0.000 0.986 21 T CB 1.884 70.743 68.868 -0.015 0.000 1.021 21 T HN 0.594 nan 8.240 nan 0.000 0.458 22 c N 3.598 122.127 118.600 -0.120 0.000 2.281 22 c HA 0.647 5.217 4.570 -0.001 0.000 0.323 22 c C 0.409 174.354 174.090 -0.242 0.000 1.270 22 c CA -0.249 55.883 56.329 -0.327 0.000 1.559 22 c CB -0.883 41.056 42.510 -0.951 0.000 2.239 22 c HN 0.942 nan 8.230 nan 0.000 0.488 23 T N 5.555 120.038 114.554 -0.119 0.000 2.771 23 T HA 0.450 4.800 4.350 -0.001 0.000 0.291 23 T C -0.187 174.476 174.700 -0.063 0.000 0.954 23 T CA -0.255 61.799 62.100 -0.076 0.000 1.045 23 T CB 1.071 69.913 68.868 -0.044 0.000 0.917 23 T HN 0.556 nan 8.240 nan 0.000 0.484 24 V N 3.754 123.625 119.914 -0.070 0.000 2.435 24 V HA 0.666 4.785 4.120 -0.001 0.000 0.290 24 V C 0.226 176.285 176.094 -0.058 0.000 1.030 24 V CA -0.757 61.504 62.300 -0.065 0.000 0.881 24 V CB 1.699 33.430 31.823 -0.153 0.000 0.983 24 V HN 1.056 nan 8.190 nan 0.000 0.445 25 S N 2.471 118.144 115.700 -0.045 0.000 2.536 25 S HA 0.803 5.273 4.470 -0.001 0.000 0.298 25 S C 0.503 175.073 174.600 -0.050 0.000 1.083 25 S CA 0.095 58.271 58.200 -0.039 0.000 0.995 25 S CB 1.847 65.032 63.200 -0.025 0.000 1.058 25 S HN 2.230 nan 8.310 nan 0.000 0.488 26 G N 0.248 109.026 108.800 -0.036 0.000 2.130 26 G HA2 0.355 4.315 3.960 -0.001 0.000 0.216 26 G HA3 0.355 4.315 3.960 -0.001 0.000 0.216 26 G C 0.508 175.394 174.900 -0.023 0.000 0.999 26 G CA -0.199 44.880 45.100 -0.036 0.000 0.686 26 G HN 2.185 nan 8.290 nan 0.000 0.515 27 G N -1.024 107.774 108.800 -0.003 0.000 2.219 27 G HA2 0.609 4.568 3.960 -0.001 0.000 0.304 27 G HA3 0.609 4.568 3.960 -0.001 0.000 0.304 27 G C -0.126 174.804 174.900 0.050 0.000 1.712 27 G CA 0.526 45.651 45.100 0.042 0.000 0.905 27 G HN 1.897 nan 8.290 nan 0.000 0.706 28 S N 1.716 117.451 115.700 0.057 0.000 2.552 28 S HA 0.162 4.631 4.470 -0.001 0.000 0.289 28 S C 1.465 176.104 174.600 0.066 0.000 1.304 28 S CA -0.010 58.211 58.200 0.037 0.000 1.063 28 S CB 1.135 64.357 63.200 0.038 0.000 0.848 28 S HN 1.104 nan 8.310 nan 0.000 0.499 29 I N 2.512 123.056 120.570 -0.044 0.000 3.176 29 I HA -0.051 4.119 4.170 -0.001 0.000 0.275 29 I C 0.813 176.982 176.117 0.086 0.000 1.298 29 I CA 0.478 61.676 61.300 -0.170 0.000 1.445 29 I CB -0.105 37.606 38.000 -0.482 0.000 1.075 29 I HN 0.732 nan 8.210 nan 0.000 0.482 30 S N 0.144 115.899 115.700 0.092 0.000 2.582 30 S HA 0.154 4.623 4.470 -0.001 0.000 0.249 30 S C 0.306 174.848 174.600 -0.096 0.000 1.072 30 S CA -0.253 58.014 58.200 0.112 0.000 1.115 30 S CB -0.245 63.037 63.200 0.137 0.000 0.790 30 S HN 0.404 nan 8.310 nan 0.000 0.459 31 S N 0.662 116.292 115.700 -0.117 0.000 2.578 31 S HA 0.556 5.026 4.470 -0.001 0.000 0.283 31 S C 1.341 175.446 174.600 -0.824 0.000 1.195 31 S CA -0.531 57.443 58.200 -0.376 0.000 1.050 31 S CB 1.232 64.394 63.200 -0.063 0.000 1.012 31 S HN 0.403 nan 8.310 nan 0.000 0.511 32 G N 1.901 110.123 108.800 -0.963 0.000 2.776 32 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.209 32 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.209 32 G C 0.660 175.497 174.900 -0.105 0.000 1.145 32 G CA 0.159 44.923 45.100 -0.561 0.000 0.791 32 G HN 0.770 nan 8.290 nan 0.000 0.530 33 D N -0.578 119.578 120.400 -0.406 0.000 2.277 33 D HA 0.055 4.695 4.640 -0.001 0.000 0.208 33 D C -0.034 175.767 176.300 -0.832 0.000 0.962 33 D CA 0.644 54.290 54.000 -0.589 0.000 0.865 33 D CB 0.159 40.352 40.800 -1.011 0.000 0.939 33 D HN 0.449 nan 8.370 nan 0.000 0.510 34 Y N -1.059 119.071 120.300 -0.283 0.000 2.499 34 Y HA 0.378 4.927 4.550 -0.001 0.000 0.347 34 Y C -0.299 175.221 175.900 -0.633 0.000 0.987 34 Y CA -1.245 56.483 58.100 -0.620 0.000 1.044 34 Y CB 1.231 39.096 38.460 -0.993 0.000 1.245 34 Y HN -0.226 nan 8.280 nan 0.000 0.461 35 Y N 0.577 120.607 120.300 -0.450 0.000 2.308 35 Y HA 0.219 4.769 4.550 -0.001 0.000 0.329 35 Y C -0.814 174.731 175.900 -0.592 0.000 1.111 35 Y CA -1.092 56.752 58.100 -0.426 0.000 1.179 35 Y CB 1.048 39.202 38.460 -0.511 0.000 1.201 35 Y HN 0.551 nan 8.280 nan 0.000 0.483 36 W N 1.989 123.328 121.300 0.065 0.000 2.429 36 W HA 0.577 5.236 4.660 -0.000 0.000 0.314 36 W C -0.620 175.807 176.519 -0.154 0.000 1.062 36 W CA -0.421 56.657 57.345 -0.446 0.000 1.211 36 W CB 1.425 30.027 29.460 -1.429 0.000 1.305 36 W HN 0.272 nan 8.180 nan 0.000 0.476 37 S N 1.473 117.285 115.700 0.187 0.000 2.599 37 S HA 0.604 5.074 4.470 -0.001 0.000 0.294 37 S C -1.701 172.939 174.600 0.066 0.000 1.094 37 S CA -0.826 57.562 58.200 0.314 0.000 0.931 37 S CB 1.409 64.862 63.200 0.423 0.000 1.093 37 S HN 0.412 nan 8.310 nan 0.000 0.488 38 W N 1.407 122.857 121.300 0.250 0.000 2.739 38 W HA 0.738 5.398 4.660 -0.001 0.000 0.331 38 W C -1.114 175.441 176.519 0.061 0.000 1.049 38 W CA -0.387 57.059 57.345 0.167 0.000 1.234 38 W CB 1.028 30.592 29.460 0.173 0.000 1.404 38 W HN 0.350 nan 8.180 nan 0.000 0.477 39 I N 3.191 123.954 120.570 0.321 0.000 2.769 39 I HA 0.545 4.715 4.170 -0.001 0.000 0.298 39 I C -0.285 176.005 176.117 0.288 0.000 1.128 39 I CA -1.201 60.245 61.300 0.243 0.000 1.031 39 I CB 2.094 40.175 38.000 0.135 0.000 1.235 39 I HN 0.428 nan 8.210 nan 0.000 0.423 40 R N 3.556 124.134 120.500 0.130 0.000 2.867 40 R HA 0.831 5.170 4.340 -0.001 0.000 0.268 40 R C -1.331 174.969 176.300 0.001 0.000 1.014 40 R CA -0.907 55.140 56.100 -0.089 0.000 0.946 40 R CB 2.129 32.048 30.300 -0.635 0.000 1.208 40 R HN 0.651 nan 8.270 nan 0.000 0.477 41 Q N 1.722 121.493 119.800 -0.049 0.000 2.526 41 Q HA 0.346 4.686 4.340 -0.001 0.000 0.238 41 Q C -2.674 173.320 176.000 -0.009 0.000 0.866 41 Q CA -1.960 53.865 55.803 0.037 0.000 0.801 41 Q CB 2.429 31.266 28.738 0.165 0.000 1.380 41 Q HN 0.464 nan 8.270 nan 0.000 0.446 42 P HA 0.112 nan 4.420 nan 0.000 0.267 42 P C -2.561 174.757 177.300 0.030 0.000 1.200 42 P CA -0.886 62.218 63.100 0.006 0.000 0.772 42 P CB 0.000 31.710 31.700 0.016 0.000 0.855 43 P HA 0.057 nan 4.420 nan 0.000 0.263 43 P C 1.007 178.334 177.300 0.045 0.000 1.195 43 P CA 1.238 64.364 63.100 0.044 0.000 0.762 43 P CB -0.052 31.677 31.700 0.049 0.000 0.799 44 G N 1.914 110.740 108.800 0.043 0.000 2.179 44 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 44 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 44 G C 0.353 175.275 174.900 0.037 0.000 0.977 44 G CA 0.238 45.362 45.100 0.040 0.000 0.641 44 G HN 0.533 nan 8.290 nan 0.000 0.533 45 K N -0.507 119.916 120.400 0.038 0.000 2.359 45 K HA 0.676 4.996 4.320 -0.001 0.000 0.261 45 K C 1.072 177.697 176.600 0.041 0.000 1.050 45 K CA -0.391 55.919 56.287 0.037 0.000 1.053 45 K CB 0.737 33.259 32.500 0.037 0.000 1.492 45 K HN 0.242 nan 8.250 nan 0.000 0.640 46 G N 0.168 108.995 108.800 0.045 0.000 2.795 46 G HA2 0.522 4.481 3.960 -0.001 0.000 0.267 46 G HA3 0.522 4.481 3.960 -0.001 0.000 0.267 46 G C -1.037 173.906 174.900 0.071 0.000 1.362 46 G CA -0.828 44.304 45.100 0.053 0.000 1.048 46 G HN 0.252 nan 8.290 nan 0.000 0.547 47 L N 0.365 121.641 121.223 0.088 0.000 2.292 47 L HA 0.442 4.782 4.340 -0.001 0.000 0.284 47 L C 0.178 177.137 176.870 0.149 0.000 1.065 47 L CA -0.233 54.683 54.840 0.127 0.000 0.806 47 L CB 1.527 43.669 42.059 0.139 0.000 1.175 47 L HN 0.511 nan 8.230 nan 0.000 0.431 48 E N 2.676 122.971 120.200 0.158 0.000 2.199 48 E HA 0.145 4.495 4.350 -0.001 0.000 0.265 48 E C -1.620 175.137 176.600 0.261 0.000 0.882 48 E CA -0.858 55.654 56.400 0.187 0.000 0.759 48 E CB 1.437 31.207 29.700 0.117 0.000 1.148 48 E HN 0.490 nan 8.360 nan 0.000 0.412 49 W N 6.577 127.959 121.300 0.137 0.000 2.304 49 W HA 0.262 4.921 4.660 -0.000 0.000 0.313 49 W C -0.281 176.346 176.519 0.180 0.000 1.323 49 W CA -0.156 57.291 57.345 0.171 0.000 1.223 49 W CB 0.472 30.062 29.460 0.217 0.000 1.237 49 W HN 0.651 nan 8.180 nan 0.000 0.535 50 I N 4.690 125.080 120.570 -0.301 0.000 2.556 50 I HA 0.395 4.564 4.170 -0.001 0.000 0.251 50 I C 1.452 177.087 176.117 -0.804 0.000 1.105 50 I CA 0.968 62.056 61.300 -0.353 0.000 1.436 50 I CB -0.459 37.525 38.000 -0.025 0.000 1.139 50 I HN 0.607 nan 8.210 nan 0.000 0.438 51 G N -0.643 107.544 108.800 -1.021 0.000 2.315 51 G HA2 0.312 4.271 3.960 -0.001 0.000 0.294 51 G HA3 0.312 4.271 3.960 -0.001 0.000 0.294 51 G C -1.957 172.934 174.900 -0.014 0.000 1.300 51 G CA -0.540 44.015 45.100 -0.909 0.000 0.843 51 G HN 0.137 nan 8.290 nan 0.000 0.527 52 Y N -1.346 119.053 120.300 0.166 0.000 2.634 52 Y HA 0.888 5.437 4.550 -0.001 0.000 0.340 52 Y C -0.661 175.340 175.900 0.168 0.000 1.058 52 Y CA -1.587 56.654 58.100 0.234 0.000 1.081 52 Y CB 2.099 40.667 38.460 0.180 0.000 1.295 52 Y HN 0.745 nan 8.280 nan 0.000 0.487 53 I N 1.627 122.530 120.570 0.555 0.000 2.828 53 I HA 0.520 4.690 4.170 -0.001 0.000 0.302 53 I C -2.028 174.485 176.117 0.659 0.000 1.101 53 I CA -1.116 60.482 61.300 0.497 0.000 1.031 53 I CB 2.291 40.528 38.000 0.396 0.000 1.231 53 I HN 0.801 nan 8.210 nan 0.000 0.427 54 Y N 5.792 126.360 120.300 0.445 0.000 2.477 54 Y HA 0.243 4.793 4.550 -0.001 0.000 0.347 54 Y C 0.169 176.334 175.900 0.441 0.000 0.981 54 Y CA -1.046 57.350 58.100 0.493 0.000 1.033 54 Y CB 1.185 39.947 38.460 0.503 0.000 1.245 54 Y HN 0.601 nan 8.280 nan 0.000 0.455 55 Y N 1.749 121.935 120.300 -0.191 0.000 2.446 55 Y HA -0.137 4.412 4.550 -0.001 0.000 0.287 55 Y C 1.808 177.630 175.900 -0.131 0.000 1.159 55 Y CA 1.451 59.462 58.100 -0.148 0.000 1.297 55 Y CB -1.288 37.070 38.460 -0.170 0.000 0.974 55 Y HN 0.448 nan 8.280 nan 0.000 0.557 56 S N -0.948 114.458 115.700 -0.491 0.000 2.453 56 S HA 0.253 4.722 4.470 -0.001 0.000 0.231 56 S C 1.947 176.498 174.600 -0.082 0.000 1.005 56 S CA 0.831 58.820 58.200 -0.352 0.000 0.949 56 S CB -0.604 62.556 63.200 -0.067 0.000 0.774 56 S HN 1.128 nan 8.310 nan 0.000 0.510 57 G N 0.342 109.167 108.800 0.042 0.000 2.307 57 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.210 57 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.210 57 G C 0.171 175.143 174.900 0.121 0.000 1.005 57 G CA -0.085 45.062 45.100 0.078 0.000 0.634 57 G HN 0.730 nan 8.290 nan 0.000 0.496 58 S N 1.506 117.309 115.700 0.172 0.000 2.560 58 S HA 0.538 5.007 4.470 -0.001 0.000 0.284 58 S C 0.526 175.204 174.600 0.130 0.000 1.327 58 S CA 0.808 59.098 58.200 0.149 0.000 1.055 58 S CB 1.367 64.689 63.200 0.204 0.000 0.868 58 S HN 1.435 nan 8.310 nan 0.000 0.506 59 T N -1.085 113.416 114.554 -0.089 0.000 2.887 59 T HA 0.713 5.062 4.350 -0.001 0.000 0.292 59 T C -1.581 172.703 174.700 -0.693 0.000 1.087 59 T CA -0.935 60.936 62.100 -0.382 0.000 1.009 59 T CB 2.030 70.590 68.868 -0.512 0.000 1.203 59 T HN 0.469 nan 8.240 nan 0.000 0.518 60 D N -0.424 119.324 120.400 -1.087 0.000 2.970 60 D HA 0.432 5.072 4.640 -0.001 0.000 0.230 60 D C -1.828 174.049 176.300 -0.706 0.000 1.276 60 D CA -0.411 53.106 54.000 -0.806 0.000 0.910 60 D CB 1.271 41.677 40.800 -0.656 0.000 1.590 60 D HN 0.649 nan 8.370 nan 0.000 0.551 61 Y N 1.550 121.731 120.300 -0.199 0.000 2.429 61 Y HA 0.364 4.913 4.550 -0.001 0.000 0.342 61 Y C 0.941 176.751 175.900 -0.151 0.000 1.004 61 Y CA -1.382 56.551 58.100 -0.279 0.000 1.075 61 Y CB 1.378 39.731 38.460 -0.177 0.000 1.214 61 Y HN 0.272 nan 8.280 nan 0.000 0.455 62 N N 4.027 122.661 118.700 -0.111 0.000 2.411 62 N HA -0.006 4.734 4.740 -0.001 0.000 0.265 62 N C -1.898 173.679 175.510 0.111 0.000 1.266 62 N CA -1.046 52.077 53.050 0.122 0.000 0.889 62 N CB 1.054 39.590 38.487 0.082 0.000 1.069 62 N HN 0.407 nan 8.380 nan 0.000 0.476 63 P HA -0.107 nan 4.420 nan 0.000 0.221 63 P C 1.119 178.459 177.300 0.068 0.000 1.145 63 P CA 0.998 64.154 63.100 0.093 0.000 0.795 63 P CB 0.088 31.844 31.700 0.093 0.000 0.775 64 S N -1.031 114.715 115.700 0.077 0.000 2.469 64 S HA -0.089 4.380 4.470 -0.001 0.000 0.238 64 S C 1.520 176.139 174.600 0.032 0.000 0.998 64 S CA 0.884 59.119 58.200 0.057 0.000 0.957 64 S CB -1.348 61.895 63.200 0.072 0.000 0.764 64 S HN 0.118 nan 8.310 nan 0.000 0.514 65 L N 0.634 121.866 121.223 0.015 0.000 2.611 65 L HA 0.309 4.648 4.340 -0.001 0.000 0.229 65 L C 0.470 177.323 176.870 -0.028 0.000 1.137 65 L CA -0.078 54.752 54.840 -0.017 0.000 0.901 65 L CB -0.446 41.582 42.059 -0.052 0.000 1.098 65 L HN 0.152 nan 8.230 nan 0.000 0.456 66 K N -0.288 120.109 120.400 -0.006 0.000 3.071 66 K HA -0.271 4.049 4.320 -0.001 0.000 0.262 66 K C 0.652 177.239 176.600 -0.022 0.000 0.977 66 K CA 0.554 56.839 56.287 -0.005 0.000 0.721 66 K CB -1.824 30.675 32.500 -0.002 0.000 1.293 66 K HN 0.269 nan 8.250 nan 0.000 0.475 67 S N -2.091 113.588 115.700 -0.035 0.000 3.490 67 S HA -0.220 4.250 4.470 -0.001 0.000 0.301 67 S C 0.929 175.466 174.600 -0.105 0.000 1.233 67 S CA 1.386 59.552 58.200 -0.057 0.000 0.914 67 S CB -0.661 62.528 63.200 -0.018 0.000 1.047 67 S HN 0.563 nan 8.310 nan 0.000 0.602 68 R N -0.167 120.259 120.500 -0.123 0.000 2.297 68 R HA 0.166 4.506 4.340 -0.001 0.000 0.197 68 R C 0.292 176.466 176.300 -0.210 0.000 0.943 68 R CA 0.493 56.513 56.100 -0.133 0.000 1.038 68 R CB 0.380 30.624 30.300 -0.094 0.000 0.957 68 R HN 0.286 nan 8.270 nan 0.000 0.484 69 V N 1.327 121.041 119.914 -0.334 0.000 2.483 69 V HA 0.275 4.395 4.120 -0.001 0.000 0.295 69 V C 0.168 175.805 176.094 -0.761 0.000 1.035 69 V CA -0.549 61.450 62.300 -0.501 0.000 0.896 69 V CB 1.824 33.324 31.823 -0.539 0.000 0.986 69 V HN 0.235 nan 8.190 nan 0.000 0.447 70 T N 2.672 116.920 114.554 -0.510 0.000 2.906 70 T HA 0.835 5.185 4.350 -0.001 0.000 0.295 70 T C -0.781 173.865 174.700 -0.089 0.000 1.061 70 T CA -0.814 61.086 62.100 -0.334 0.000 1.000 70 T CB 1.952 70.753 68.868 -0.112 0.000 1.103 70 T HN 0.403 nan 8.240 nan 0.000 0.486 71 M N 1.850 121.568 119.600 0.196 0.000 2.690 71 M HA 0.750 5.230 4.480 -0.001 0.000 0.302 71 M C -0.615 175.832 176.300 0.244 0.000 1.234 71 M CA -0.768 54.685 55.300 0.255 0.000 0.853 71 M CB 2.691 35.555 32.600 0.440 0.000 1.748 71 M HN 1.043 nan 8.290 nan 0.000 0.469 72 S N -0.075 115.779 115.700 0.258 0.000 2.565 72 S HA 0.774 5.244 4.470 -0.001 0.000 0.269 72 S C -1.493 173.250 174.600 0.239 0.000 1.153 72 S CA -0.926 57.398 58.200 0.207 0.000 0.835 72 S CB 1.575 64.852 63.200 0.128 0.000 1.122 72 S HN 0.435 nan 8.310 nan 0.000 0.462 73 V N 1.569 121.591 119.914 0.180 0.000 2.555 73 V HA 0.595 4.714 4.120 -0.001 0.000 0.302 73 V C -1.059 175.092 176.094 0.095 0.000 1.038 73 V CA -0.428 61.964 62.300 0.153 0.000 0.887 73 V CB 1.754 33.653 31.823 0.126 0.000 0.991 73 V HN 1.000 nan 8.190 nan 0.000 0.434 74 D N 2.564 123.009 120.400 0.074 0.000 2.464 74 D HA 0.234 4.873 4.640 -0.001 0.000 0.243 74 D C 1.270 177.583 176.300 0.022 0.000 1.104 74 D CA 0.013 54.038 54.000 0.042 0.000 0.883 74 D CB 1.805 42.625 40.800 0.032 0.000 1.050 74 D HN 0.697 nan 8.370 nan 0.000 0.524 75 T N -0.255 114.312 114.554 0.022 0.000 2.867 75 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 75 T C 1.839 176.541 174.700 0.003 0.000 1.057 75 T CA 1.193 63.299 62.100 0.010 0.000 1.136 75 T CB -0.091 68.792 68.868 0.024 0.000 0.874 75 T HN 0.179 nan 8.240 nan 0.000 0.466 76 S N 0.962 116.667 115.700 0.008 0.000 2.493 76 S HA -0.022 4.448 4.470 -0.001 0.000 0.243 76 S C 1.475 176.074 174.600 -0.001 0.000 0.991 76 S CA 0.957 59.160 58.200 0.005 0.000 0.957 76 S CB -0.304 62.900 63.200 0.007 0.000 0.756 76 S HN 0.681 nan 8.310 nan 0.000 0.521 77 K N 0.028 120.425 120.400 -0.005 0.000 2.553 77 K HA 0.241 4.561 4.320 -0.001 0.000 0.205 77 K C -0.041 176.544 176.600 -0.024 0.000 1.168 77 K CA -0.082 56.198 56.287 -0.012 0.000 1.043 77 K CB 0.528 33.022 32.500 -0.010 0.000 0.967 77 K HN 0.209 nan 8.250 nan 0.000 0.585 78 N N 2.697 121.378 118.700 -0.032 0.000 2.708 78 N HA -0.191 4.548 4.740 -0.001 0.000 0.255 78 N C -1.522 173.942 175.510 -0.077 0.000 1.046 78 N CA 0.912 53.923 53.050 -0.064 0.000 0.715 78 N CB -0.562 37.887 38.487 -0.064 0.000 0.895 78 N HN 0.337 nan 8.380 nan 0.000 0.545 79 Q N -0.032 119.744 119.800 -0.041 0.000 2.421 79 Q HA 0.675 5.015 4.340 -0.001 0.000 0.280 79 Q C -0.894 175.179 176.000 0.123 0.000 1.085 79 Q CA -0.957 54.843 55.803 -0.005 0.000 0.807 79 Q CB 1.695 30.424 28.738 -0.014 0.000 1.405 79 Q HN 0.295 nan 8.270 nan 0.000 0.419 80 F N -1.900 118.039 119.950 -0.017 0.000 2.588 80 F HA 0.878 5.404 4.527 -0.001 0.000 0.314 80 F C -0.799 175.179 175.800 0.297 0.000 1.069 80 F CA -0.781 57.288 58.000 0.114 0.000 0.931 80 F CB 1.816 40.887 39.000 0.118 0.000 1.260 80 F HN 0.314 nan 8.300 nan 0.000 0.465 81 S N 1.598 117.518 115.700 0.367 0.000 2.634 81 S HA 0.806 5.275 4.470 -0.001 0.000 0.296 81 S C -1.795 172.816 174.600 0.019 0.000 1.104 81 S CA -0.659 57.635 58.200 0.156 0.000 0.920 81 S CB 2.019 65.242 63.200 0.039 0.000 1.111 81 S HN 0.835 nan 8.310 nan 0.000 0.493 82 L N 2.049 123.008 121.223 -0.441 0.000 2.386 82 L HA 0.672 5.011 4.340 -0.001 0.000 0.271 82 L C -1.239 175.361 176.870 -0.451 0.000 0.993 82 L CA -0.117 54.318 54.840 -0.674 0.000 0.819 82 L CB 1.389 42.542 42.059 -1.509 0.000 1.294 82 L HN 0.529 nan 8.230 nan 0.000 0.414 83 K N 3.850 124.049 120.400 -0.335 0.000 2.397 83 K HA 0.746 5.066 4.320 -0.001 0.000 0.253 83 K C -1.751 174.690 176.600 -0.265 0.000 0.932 83 K CA -0.758 55.367 56.287 -0.268 0.000 0.795 83 K CB 2.411 34.800 32.500 -0.186 0.000 1.159 83 K HN 0.423 nan 8.250 nan 0.000 0.424 84 V N 4.328 124.101 119.914 -0.236 0.000 2.447 84 V HA 0.195 4.315 4.120 -0.001 0.000 0.292 84 V C -0.157 175.853 176.094 -0.141 0.000 1.021 84 V CA -1.159 61.029 62.300 -0.187 0.000 0.850 84 V CB 1.203 32.928 31.823 -0.163 0.000 1.005 84 V HN 0.861 nan 8.190 nan 0.000 0.426 85 N N 1.892 120.520 118.700 -0.120 0.000 2.463 85 N HA 0.181 4.920 4.740 -0.001 0.000 0.270 85 N C 0.081 175.551 175.510 -0.068 0.000 1.205 85 N CA 0.056 53.053 53.050 -0.089 0.000 0.974 85 N CB 1.270 39.709 38.487 -0.080 0.000 1.197 85 N HN 0.577 nan 8.380 nan 0.000 0.504 86 S N -1.476 114.193 115.700 -0.053 0.000 3.524 86 S HA -0.150 4.319 4.470 -0.001 0.000 0.377 86 S C 0.444 175.025 174.600 -0.031 0.000 0.949 86 S CA 0.555 58.732 58.200 -0.038 0.000 1.264 86 S CB -2.591 60.590 63.200 -0.033 0.000 0.918 86 S HN 0.736 nan 8.310 nan 0.000 0.517 87 V N -0.571 119.324 119.914 -0.031 0.000 2.775 87 V HA 0.848 4.968 4.120 -0.001 0.000 0.299 87 V C 0.675 176.768 176.094 -0.002 0.000 1.062 87 V CA 0.154 62.445 62.300 -0.015 0.000 1.063 87 V CB 1.487 33.299 31.823 -0.018 0.000 0.994 87 V HN 0.819 nan 8.190 nan 0.000 0.483 88 T N 0.360 114.922 114.554 0.012 0.000 2.858 88 T HA 0.748 5.098 4.350 -0.001 0.000 0.285 88 T C 1.136 175.856 174.700 0.033 0.000 1.052 88 T CA -0.261 61.849 62.100 0.016 0.000 1.009 88 T CB 1.439 70.314 68.868 0.010 0.000 1.241 88 T HN 1.352 nan 8.240 nan 0.000 0.542 89 A N 0.264 123.104 122.820 0.033 0.000 2.032 89 A HA 0.175 4.495 4.320 -0.001 0.000 0.221 89 A C 2.369 179.984 177.584 0.050 0.000 1.165 89 A CA 1.928 53.993 52.037 0.046 0.000 0.645 89 A CB -1.542 17.480 19.000 0.035 0.000 0.807 89 A HN 1.380 nan 8.150 nan 0.000 0.453 90 A N -0.975 121.869 122.820 0.040 0.000 2.248 90 A HA -0.008 4.311 4.320 -0.001 0.000 0.210 90 A C 1.257 178.873 177.584 0.053 0.000 1.174 90 A CA 1.249 53.310 52.037 0.040 0.000 0.750 90 A CB -0.256 18.762 19.000 0.030 0.000 0.780 90 A HN 0.491 nan 8.150 nan 0.000 0.478 91 D N -1.009 119.435 120.400 0.072 0.000 2.407 91 D HA 0.034 4.674 4.640 -0.001 0.000 0.208 91 D C -0.039 176.368 176.300 0.177 0.000 1.083 91 D CA 0.298 54.370 54.000 0.119 0.000 0.844 91 D CB 0.103 40.970 40.800 0.112 0.000 0.967 91 D HN 0.161 nan 8.370 nan 0.000 0.506 92 T N 1.840 116.472 114.554 0.131 0.000 2.800 92 T HA 0.309 4.659 4.350 -0.001 0.000 0.283 92 T C 0.143 174.904 174.700 0.102 0.000 0.999 92 T CA 0.318 62.501 62.100 0.138 0.000 1.176 92 T CB 0.437 69.371 68.868 0.110 0.000 0.973 92 T HN 0.151 nan 8.240 nan 0.000 0.519 93 A N 3.368 126.264 122.820 0.127 0.000 2.597 93 A HA 0.579 4.898 4.320 -0.001 0.000 0.292 93 A C -0.755 176.838 177.584 0.015 0.000 1.057 93 A CA -0.826 51.184 52.037 -0.044 0.000 0.674 93 A CB 0.987 19.761 19.000 -0.376 0.000 1.278 93 A HN 0.562 nan 8.150 nan 0.000 0.416 94 V N 1.619 121.498 119.914 -0.059 0.000 2.508 94 V HA 0.241 4.361 4.120 -0.001 0.000 0.281 94 V C -0.847 175.117 176.094 -0.217 0.000 1.041 94 V CA 0.524 62.767 62.300 -0.095 0.000 1.016 94 V CB -0.151 31.584 31.823 -0.147 0.000 0.984 94 V HN 0.637 nan 8.190 nan 0.000 0.478 95 Y N 4.693 124.910 120.300 -0.139 0.000 2.335 95 Y HA 0.531 5.081 4.550 -0.000 0.000 0.339 95 Y C -0.210 175.672 175.900 -0.029 0.000 0.987 95 Y CA -0.450 57.658 58.100 0.013 0.000 1.140 95 Y CB 1.158 39.671 38.460 0.088 0.000 1.173 95 Y HN 0.532 nan 8.280 nan 0.000 0.486 96 Y N 2.153 122.687 120.300 0.390 0.000 2.377 96 Y HA 0.451 5.001 4.550 -0.001 0.000 0.339 96 Y C 0.317 176.244 175.900 0.045 0.000 1.011 96 Y CA -1.257 56.999 58.100 0.262 0.000 1.093 96 Y CB 1.088 39.736 38.460 0.313 0.000 1.201 96 Y HN 0.688 nan 8.280 nan 0.000 0.455 97 c N 1.215 119.720 118.600 -0.159 0.000 2.466 97 c HA 0.978 5.547 4.570 -0.001 0.000 0.379 97 c C 0.185 174.141 174.090 -0.223 0.000 1.251 97 c CA -0.571 55.416 56.329 -0.570 0.000 2.263 97 c CB -0.202 41.726 42.510 -0.970 0.000 2.511 97 c HN 0.987 nan 8.230 nan 0.000 0.573 98 A N 2.782 125.439 122.820 -0.272 0.000 2.609 98 A HA 0.863 5.183 4.320 -0.001 0.000 0.291 98 A C -0.870 176.666 177.584 -0.079 0.000 1.096 98 A CA -0.754 51.047 52.037 -0.394 0.000 0.684 98 A CB 1.296 19.550 19.000 -1.243 0.000 1.282 98 A HN 1.054 nan 8.150 nan 0.000 0.412 99 R N 0.569 121.038 120.500 -0.051 0.000 2.589 99 R HA 0.695 5.035 4.340 -0.001 0.000 0.293 99 R C -1.662 174.616 176.300 -0.037 0.000 0.963 99 R CA -0.390 55.654 56.100 -0.094 0.000 0.905 99 R CB 1.665 31.860 30.300 -0.176 0.000 1.144 99 R HN 0.539 nan 8.270 nan 0.000 0.459 100 V N 2.275 122.113 119.914 -0.126 0.000 2.417 100 V HA 0.263 4.382 4.120 -0.001 0.000 0.291 100 V C -0.088 175.910 176.094 -0.159 0.000 1.024 100 V CA -0.659 61.548 62.300 -0.155 0.000 0.861 100 V CB 1.613 33.321 31.823 -0.192 0.000 0.985 100 V HN 0.758 nan 8.190 nan 0.000 0.436 101 S N 4.343 119.985 115.700 -0.096 0.000 2.466 101 S HA 0.421 4.891 4.470 -0.001 0.000 0.313 101 S C 1.138 175.599 174.600 -0.232 0.000 1.078 101 S CA -0.595 57.590 58.200 -0.025 0.000 1.115 101 S CB -0.053 63.218 63.200 0.117 0.000 1.006 101 S HN 0.562 nan 8.310 nan 0.000 0.487 102 I N 3.491 123.780 120.570 -0.469 0.000 2.264 102 I HA -0.155 4.015 4.170 -0.001 0.000 0.248 102 I C 1.138 176.838 176.117 -0.695 0.000 1.111 102 I CA 1.616 62.474 61.300 -0.735 0.000 1.382 102 I CB -0.277 37.014 38.000 -1.182 0.000 1.060 102 I HN 0.582 nan 8.210 nan 0.000 0.418 103 F N 0.300 120.108 119.950 -0.236 0.000 2.698 103 F HA 0.246 4.772 4.527 -0.001 0.000 0.295 103 F C 1.916 177.645 175.800 -0.119 0.000 1.124 103 F CA 0.292 58.190 58.000 -0.170 0.000 1.426 103 F CB -0.614 38.283 39.000 -0.172 0.000 1.120 103 F HN -0.074 nan 8.300 nan 0.000 0.583 104 G N -0.243 108.569 108.800 0.021 0.000 3.411 104 G HA2 0.131 4.090 3.960 -0.001 0.000 0.186 104 G HA3 0.131 4.090 3.960 -0.001 0.000 0.186 104 G C 1.325 176.208 174.900 -0.028 0.000 1.766 104 G CA 0.259 45.369 45.100 0.017 0.000 0.971 104 G HN -0.102 nan 8.290 nan 0.000 0.590 105 V N 1.186 121.086 119.914 -0.024 0.000 2.317 105 V HA -0.004 4.116 4.120 -0.001 0.000 0.251 105 V C 2.498 178.538 176.094 -0.090 0.000 1.065 105 V CA 3.104 65.377 62.300 -0.044 0.000 1.049 105 V CB -0.799 31.007 31.823 -0.028 0.000 0.651 105 V HN 1.762 nan 8.190 nan 0.000 0.450 106 G N -1.333 107.387 108.800 -0.134 0.000 2.176 106 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.232 106 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.232 106 G C 0.338 175.086 174.900 -0.253 0.000 0.986 106 G CA 0.706 45.685 45.100 -0.202 0.000 0.643 106 G HN 0.880 nan 8.290 nan 0.000 0.522 107 T N -1.312 113.098 114.554 -0.240 0.000 2.681 107 T HA 0.619 4.969 4.350 -0.001 0.000 0.296 107 T C -0.984 173.554 174.700 -0.270 0.000 1.157 107 T CA -0.640 61.240 62.100 -0.366 0.000 1.025 107 T CB 0.577 69.300 68.868 -0.242 0.000 1.441 107 T HN 0.526 nan 8.240 nan 0.000 0.504 108 F N 3.013 122.962 119.950 -0.002 0.000 2.519 108 F HA 0.207 4.734 4.527 -0.001 0.000 0.375 108 F C 1.395 177.248 175.800 0.089 0.000 1.084 108 F CA -0.484 57.493 58.000 -0.038 0.000 1.147 108 F CB 0.172 39.109 39.000 -0.103 0.000 1.088 108 F HN 0.578 nan 8.300 nan 0.000 0.555 109 D N 1.193 121.686 120.400 0.154 0.000 2.290 109 D HA -0.035 4.604 4.640 -0.001 0.000 0.224 109 D C -0.216 176.082 176.300 -0.004 0.000 0.967 109 D CA 0.752 54.782 54.000 0.049 0.000 0.893 109 D CB -0.468 40.296 40.800 -0.060 0.000 1.037 109 D HN 0.335 nan 8.370 nan 0.000 0.477 110 Y N -1.051 119.324 120.300 0.125 0.000 2.387 110 Y HA 0.480 5.030 4.550 -0.001 0.000 0.336 110 Y C -0.740 175.190 175.900 0.050 0.000 1.067 110 Y CA -0.934 57.261 58.100 0.159 0.000 1.114 110 Y CB 1.426 39.928 38.460 0.068 0.000 1.208 110 Y HN -0.126 nan 8.280 nan 0.000 0.458 111 W N 0.564 121.983 121.300 0.199 0.000 3.032 111 W HA 0.642 5.301 4.660 -0.001 0.000 0.335 111 W C 0.161 176.773 176.519 0.156 0.000 1.154 111 W CA -1.300 56.115 57.345 0.118 0.000 1.204 111 W CB 1.410 30.868 29.460 -0.003 0.000 1.416 111 W HN 0.698 nan 8.180 nan 0.000 0.521 112 G N 0.735 109.756 108.800 0.367 0.000 2.621 112 G HA2 0.134 4.094 3.960 -0.001 0.000 0.271 112 G HA3 0.134 4.094 3.960 -0.001 0.000 0.271 112 G C 0.421 175.537 174.900 0.360 0.000 1.236 112 G CA -0.337 44.931 45.100 0.281 0.000 0.958 112 G HN 0.515 nan 8.290 nan 0.000 0.512 113 Q N -0.369 119.574 119.800 0.239 0.000 2.297 113 Q HA 0.127 4.467 4.340 -0.001 0.000 0.204 113 Q C 1.278 177.409 176.000 0.219 0.000 0.962 113 Q CA 1.040 56.974 55.803 0.219 0.000 0.879 113 Q CB 0.068 28.882 28.738 0.126 0.000 0.947 113 Q HN 1.077 nan 8.270 nan 0.000 0.462 114 G N 0.564 109.434 108.800 0.118 0.000 2.712 114 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.686 114 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.686 114 G C -0.820 174.010 174.900 -0.117 0.000 1.181 114 G CA -0.120 44.835 45.100 -0.241 0.000 0.762 114 G HN 0.076 nan 8.290 nan 0.000 0.641 115 T N 0.835 115.325 114.554 -0.107 0.000 2.971 115 T HA 0.543 4.893 4.350 -0.001 0.000 0.304 115 T C -0.517 174.201 174.700 0.030 0.000 1.038 115 T CA -0.409 61.684 62.100 -0.011 0.000 1.007 115 T CB 1.190 70.075 68.868 0.028 0.000 1.055 115 T HN 1.561 nan 8.240 nan 0.000 0.451 116 L N 6.799 128.033 121.223 0.018 0.000 2.278 116 L HA 0.664 5.004 4.340 -0.001 0.000 0.287 116 L C -0.902 176.002 176.870 0.057 0.000 1.072 116 L CA 0.041 54.909 54.840 0.047 0.000 0.819 116 L CB 0.588 42.652 42.059 0.009 0.000 1.176 116 L HN 0.434 nan 8.230 nan 0.000 0.435 117 V N 4.452 124.443 119.914 0.128 0.000 2.384 117 V HA 0.455 4.574 4.120 -0.001 0.000 0.287 117 V C 0.231 176.385 176.094 0.100 0.000 1.020 117 V CA -0.540 61.799 62.300 0.066 0.000 0.850 117 V CB 1.458 33.257 31.823 -0.039 0.000 0.987 117 V HN 0.839 nan 8.190 nan 0.000 0.436 118 T N 4.456 119.050 114.554 0.067 0.000 2.837 118 T HA 0.548 4.898 4.350 -0.001 0.000 0.285 118 T C -0.163 174.602 174.700 0.109 0.000 0.984 118 T CA -0.400 61.761 62.100 0.101 0.000 1.049 118 T CB 1.626 70.554 68.868 0.100 0.000 0.947 118 T HN 0.355 nan 8.240 nan 0.000 0.472 119 V N 2.853 122.838 119.914 0.117 0.000 2.370 119 V HA 0.776 4.896 4.120 -0.001 0.000 0.283 119 V C 0.107 176.272 176.094 0.119 0.000 1.023 119 V CA -0.416 61.942 62.300 0.096 0.000 0.857 119 V CB 1.221 33.082 31.823 0.065 0.000 0.985 119 V HN 0.983 nan 8.190 nan 0.000 0.443 120 S N 2.507 118.278 115.700 0.118 0.000 2.578 120 S HA 0.300 4.769 4.470 -0.001 0.000 0.285 120 S C 0.395 175.005 174.600 0.017 0.000 1.126 120 S CA 0.109 58.367 58.200 0.095 0.000 0.878 120 S CB 1.894 65.250 63.200 0.261 0.000 1.091 120 S HN 1.017 nan 8.310 nan 0.000 0.450 121 S N 2.239 117.894 115.700 -0.074 0.000 2.556 121 S HA 0.537 5.007 4.470 -0.001 0.000 0.216 121 S C 0.848 175.326 174.600 -0.204 0.000 0.970 121 S CA 0.237 58.377 58.200 -0.101 0.000 0.912 121 S CB 0.018 63.172 63.200 -0.076 0.000 0.790 121 S HN 1.182 nan 8.310 nan 0.000 0.504 122 A N 1.630 124.201 122.820 -0.414 0.000 2.448 122 A HA 0.607 4.926 4.320 -0.001 0.000 0.239 122 A C 0.496 177.746 177.584 -0.558 0.000 1.080 122 A CA -0.260 51.371 52.037 -0.677 0.000 0.779 122 A CB 0.154 18.340 19.000 -1.357 0.000 1.026 122 A HN 0.418 nan 8.150 nan 0.000 0.499 123 S N -0.368 115.117 115.700 -0.357 0.000 2.690 123 S HA 0.512 4.982 4.470 -0.001 0.000 0.291 123 S C 0.202 174.860 174.600 0.096 0.000 1.138 123 S CA -0.538 57.610 58.200 -0.087 0.000 1.013 123 S CB 1.176 64.351 63.200 -0.041 0.000 1.053 123 S HN 0.799 nan 8.310 nan 0.000 0.539 124 T N 2.856 117.541 114.554 0.218 0.000 2.934 124 T HA 0.230 4.580 4.350 -0.001 0.000 0.306 124 T C -0.046 174.788 174.700 0.223 0.000 1.042 124 T CA 0.096 62.372 62.100 0.293 0.000 1.145 124 T CB -0.104 68.885 68.868 0.201 0.000 0.982 124 T HN 0.482 nan 8.240 nan 0.000 0.544 125 K N 1.385 121.955 120.400 0.283 0.000 2.579 125 K HA 0.411 4.731 4.320 -0.001 0.000 0.257 125 K C -0.116 176.592 176.600 0.179 0.000 0.950 125 K CA -0.594 55.808 56.287 0.191 0.000 0.862 125 K CB 1.540 34.122 32.500 0.136 0.000 1.317 125 K HN 0.811 nan 8.250 nan 0.000 0.436 126 G N 3.696 112.572 108.800 0.127 0.000 2.539 126 G HA2 0.399 4.359 3.960 -0.001 0.000 0.258 126 G HA3 0.399 4.359 3.960 -0.001 0.000 0.258 126 G C -2.370 172.504 174.900 -0.042 0.000 1.202 126 G CA -0.808 44.311 45.100 0.031 0.000 0.851 126 G HN 0.408 nan 8.290 nan 0.000 0.556 127 P HA 0.273 nan 4.420 nan 0.000 0.278 127 P C -0.336 176.884 177.300 -0.134 0.000 1.258 127 P CA -0.446 62.595 63.100 -0.100 0.000 0.811 127 P CB 1.476 33.040 31.700 -0.227 0.000 1.063 128 S N -0.488 115.097 115.700 -0.191 0.000 2.475 128 S HA 0.486 4.955 4.470 -0.001 0.000 0.298 128 S C -0.323 173.941 174.600 -0.560 0.000 1.119 128 S CA -0.743 57.242 58.200 -0.359 0.000 1.085 128 S CB 0.750 63.708 63.200 -0.404 0.000 1.028 128 S HN 0.190 nan 8.310 nan 0.000 0.489 129 V N 4.103 123.715 119.914 -0.503 0.000 2.311 129 V HA 0.455 4.575 4.120 -0.001 0.000 0.275 129 V C -1.146 174.751 176.094 -0.329 0.000 1.022 129 V CA -0.542 61.534 62.300 -0.373 0.000 0.830 129 V CB -0.324 31.376 31.823 -0.205 0.000 1.012 129 V HN 0.799 nan 8.190 nan 0.000 0.452 130 F N 6.566 126.530 119.950 0.024 0.000 2.422 130 F HA 0.609 5.135 4.527 -0.001 0.000 0.333 130 F C -1.904 173.927 175.800 0.053 0.000 1.095 130 F CA -3.260 54.761 58.000 0.036 0.000 1.038 130 F CB 1.249 40.274 39.000 0.042 0.000 1.156 130 F HN 0.277 nan 8.300 nan 0.000 0.483 131 P HA 0.253 nan 4.420 nan 0.000 0.279 131 P C -0.924 176.485 177.300 0.181 0.000 1.239 131 P CA -0.207 63.014 63.100 0.201 0.000 0.789 131 P CB 1.157 32.955 31.700 0.164 0.000 0.933 132 L N 2.421 123.752 121.223 0.179 0.000 2.297 132 L HA 0.474 4.814 4.340 -0.001 0.000 0.277 132 L C 0.830 177.764 176.870 0.107 0.000 1.040 132 L CA -0.733 54.187 54.840 0.134 0.000 0.867 132 L CB 0.667 42.811 42.059 0.142 0.000 1.244 132 L HN 0.359 nan 8.230 nan 0.000 0.433 133 A N 4.873 127.743 122.820 0.083 0.000 2.388 133 A HA 0.690 5.009 4.320 -0.001 0.000 0.257 133 A C -2.107 175.504 177.584 0.046 0.000 1.095 133 A CA -0.975 51.104 52.037 0.070 0.000 0.791 133 A CB -0.109 18.927 19.000 0.062 0.000 1.029 133 A HN 0.418 nan 8.150 nan 0.000 0.489 134 P HA 0.413 nan 4.420 nan 0.000 0.286 134 P C 0.345 177.656 177.300 0.019 0.000 1.293 134 P CA 0.603 63.713 63.100 0.018 0.000 0.770 134 P CB 0.377 32.087 31.700 0.015 0.000 1.206 143 T N -0.363 114.184 114.554 -0.013 0.000 2.879 143 T HA 0.803 5.152 4.350 -0.001 0.000 0.290 143 T C -0.325 174.358 174.700 -0.028 0.000 0.993 143 T CA 0.500 62.586 62.100 -0.024 0.000 0.975 143 T CB 1.402 70.256 68.868 -0.025 0.000 0.981 143 T HN 1.195 nan 8.240 nan 0.000 0.439 144 A N 3.043 125.836 122.820 -0.045 0.000 2.423 144 A HA 1.006 5.326 4.320 -0.001 0.000 0.304 144 A C -0.512 177.021 177.584 -0.086 0.000 1.104 144 A CA -0.664 51.342 52.037 -0.050 0.000 0.757 144 A CB 1.605 20.580 19.000 -0.041 0.000 1.313 144 A HN 1.335 nan 8.150 nan 0.000 0.423 145 A N 0.386 123.162 122.820 -0.073 0.000 2.365 145 A HA 0.847 5.166 4.320 -0.001 0.000 0.318 145 A C -0.805 176.721 177.584 -0.096 0.000 1.091 145 A CA -0.407 51.573 52.037 -0.095 0.000 0.763 145 A CB 0.820 19.794 19.000 -0.043 0.000 1.248 145 A HN 2.106 nan 8.150 nan 0.000 0.442 146 L N -0.931 120.200 121.223 -0.154 0.000 2.600 146 L HA 1.090 5.429 4.340 -0.001 0.000 0.257 146 L C -0.046 176.778 176.870 -0.078 0.000 1.048 146 L CA 0.026 54.807 54.840 -0.098 0.000 0.869 146 L CB 1.329 43.317 42.059 -0.119 0.000 1.482 146 L HN 1.578 nan 8.230 nan 0.000 0.408 147 G N -1.452 107.429 108.800 0.135 0.000 2.340 147 G HA2 0.499 4.459 3.960 -0.001 0.000 0.299 147 G HA3 0.499 4.459 3.960 -0.001 0.000 0.299 147 G C -1.986 173.191 174.900 0.461 0.000 1.291 147 G CA -0.357 44.972 45.100 0.381 0.000 0.841 147 G HN 0.814 nan 8.290 nan 0.000 0.500 148 c N -0.147 118.721 118.600 0.446 0.000 2.351 148 c HA 0.705 5.274 4.570 -0.001 0.000 0.326 148 c C -0.061 174.146 174.090 0.194 0.000 1.272 148 c CA -0.469 55.992 56.329 0.220 0.000 1.650 148 c CB 0.470 42.993 42.510 0.023 0.000 2.257 148 c HN 0.742 nan 8.230 nan 0.000 0.505 149 L N 5.470 126.800 121.223 0.179 0.000 2.264 149 L HA 0.593 4.933 4.340 -0.001 0.000 0.287 149 L C -0.540 176.382 176.870 0.087 0.000 1.039 149 L CA 0.314 55.262 54.840 0.180 0.000 0.829 149 L CB 0.749 42.967 42.059 0.264 0.000 1.211 149 L HN 0.492 nan 8.230 nan 0.000 0.427 150 V N 5.977 125.934 119.914 0.071 0.000 2.318 150 V HA 0.428 4.548 4.120 -0.001 0.000 0.271 150 V C 0.172 176.339 176.094 0.122 0.000 1.030 150 V CA -0.532 61.766 62.300 -0.003 0.000 0.844 150 V CB 0.859 32.641 31.823 -0.069 0.000 1.015 150 V HN 0.757 nan 8.190 nan 0.000 0.460 151 K N 2.874 123.311 120.400 0.061 0.000 2.259 151 K HA 0.454 4.774 4.320 -0.001 0.000 0.249 151 K C -0.733 175.963 176.600 0.159 0.000 0.942 151 K CA -0.623 55.745 56.287 0.135 0.000 0.816 151 K CB 1.188 33.750 32.500 0.105 0.000 1.155 151 K HN 0.607 nan 8.250 nan 0.000 0.428 152 D N 1.990 122.469 120.400 0.131 0.000 2.812 152 D HA -0.225 4.414 4.640 -0.001 0.000 0.237 152 D C -1.337 175.032 176.300 0.115 0.000 1.162 152 D CA 1.305 55.344 54.000 0.065 0.000 0.740 152 D CB -1.291 39.539 40.800 0.051 0.000 1.000 152 D HN 0.469 nan 8.370 nan 0.000 0.416 153 Y N -1.511 118.808 120.300 0.033 0.000 2.570 153 Y HA 0.811 5.361 4.550 -0.001 0.000 0.345 153 Y C -1.097 174.940 175.900 0.227 0.000 1.014 153 Y CA -1.865 56.220 58.100 -0.025 0.000 1.063 153 Y CB 1.578 39.844 38.460 -0.324 0.000 1.272 153 Y HN -0.020 nan 8.280 nan 0.000 0.477 154 F N 3.703 123.754 119.950 0.168 0.000 2.635 154 F HA 0.662 5.189 4.527 -0.001 0.000 0.314 154 F C -2.902 173.121 175.800 0.371 0.000 1.119 154 F CA -2.027 56.130 58.000 0.261 0.000 1.000 154 F CB 2.375 41.460 39.000 0.142 0.000 1.278 154 F HN 0.459 nan 8.300 nan 0.000 0.446 155 P HA 0.208 nan 4.420 nan 0.000 0.328 155 P C -0.921 176.294 177.300 -0.142 0.000 1.305 155 P CA -0.219 62.420 63.100 -0.768 0.000 0.745 155 P CB 0.876 32.050 31.700 -0.877 0.000 1.462 156 E N 0.011 119.966 120.200 -0.409 0.000 2.404 156 E HA 0.187 4.536 4.350 -0.001 0.000 0.261 156 E C -1.784 174.753 176.600 -0.105 0.000 1.074 156 E CA -0.816 55.446 56.400 -0.230 0.000 0.917 156 E CB -0.287 29.168 29.700 -0.409 0.000 0.965 156 E HN 0.414 nan 8.360 nan 0.000 0.433 157 P HA 0.260 nan 4.420 nan 0.000 0.288 157 P C -1.002 176.336 177.300 0.063 0.000 1.300 157 P CA -0.674 62.437 63.100 0.018 0.000 0.910 157 P CB 1.216 32.896 31.700 -0.034 0.000 1.256 158 V N -2.603 117.297 119.914 -0.023 0.000 2.850 158 V HA 0.911 5.031 4.120 -0.001 0.000 0.315 158 V C -0.147 175.896 176.094 -0.084 0.000 1.064 158 V CA -0.605 61.618 62.300 -0.128 0.000 0.979 158 V CB 1.149 32.728 31.823 -0.407 0.000 1.039 158 V HN 0.802 nan 8.190 nan 0.000 0.452 159 T N 0.278 114.780 114.554 -0.086 0.000 2.863 159 T HA 0.812 5.162 4.350 -0.001 0.000 0.285 159 T C -0.680 173.967 174.700 -0.088 0.000 1.009 159 T CA -0.649 61.412 62.100 -0.065 0.000 0.989 159 T CB 1.465 70.301 68.868 -0.053 0.000 1.004 159 T HN 0.942 nan 8.240 nan 0.000 0.455 160 V N 2.677 122.549 119.914 -0.070 0.000 2.680 160 V HA 0.863 4.983 4.120 -0.001 0.000 0.309 160 V C 0.085 176.124 176.094 -0.091 0.000 1.052 160 V CA -0.816 61.414 62.300 -0.117 0.000 0.908 160 V CB 1.659 33.426 31.823 -0.094 0.000 1.001 160 V HN 1.286 nan 8.190 nan 0.000 0.431 161 S N 2.104 117.694 115.700 -0.183 0.000 2.595 161 S HA 0.803 5.273 4.470 -0.001 0.000 0.281 161 S C -1.803 172.654 174.600 -0.237 0.000 1.117 161 S CA -0.790 57.356 58.200 -0.089 0.000 0.873 161 S CB 1.716 64.892 63.200 -0.040 0.000 1.108 161 S HN 0.543 nan 8.310 nan 0.000 0.477 162 W N 0.940 122.246 121.300 0.010 0.000 2.606 162 W HA 0.533 5.193 4.660 -0.000 0.000 0.332 162 W C -0.110 176.436 176.519 0.045 0.000 1.052 162 W CA -0.300 57.066 57.345 0.035 0.000 1.223 162 W CB 0.707 30.191 29.460 0.040 0.000 1.383 162 W HN 0.820 nan 8.180 nan 0.000 0.524 163 N N 1.910 120.774 118.700 0.273 0.000 2.689 163 N HA -0.251 4.489 4.740 -0.001 0.000 0.263 163 N C 0.271 175.834 175.510 0.090 0.000 0.987 163 N CA 1.648 54.794 53.050 0.160 0.000 0.782 163 N CB -1.513 37.079 38.487 0.174 0.000 0.903 163 N HN 0.569 nan 8.380 nan 0.000 0.547 164 S N -2.955 112.772 115.700 0.045 0.000 3.358 164 S HA -0.192 4.278 4.470 -0.001 0.000 0.309 164 S C 1.388 176.006 174.600 0.029 0.000 1.247 164 S CA 1.913 60.124 58.200 0.018 0.000 0.961 164 S CB -1.528 61.678 63.200 0.012 0.000 1.074 164 S HN 1.667 nan 8.310 nan 0.000 0.625 165 G N -0.333 108.502 108.800 0.058 0.000 2.194 165 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.236 165 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.236 165 G C 0.637 175.577 174.900 0.067 0.000 0.987 165 G CA 0.685 45.821 45.100 0.060 0.000 0.635 165 G HN 1.748 nan 8.290 nan 0.000 0.520 166 A N -0.776 122.087 122.820 0.072 0.000 2.238 166 A HA 0.650 4.970 4.320 -0.001 0.000 0.208 166 A C 0.760 178.393 177.584 0.081 0.000 1.177 166 A CA 1.395 53.469 52.037 0.063 0.000 0.804 166 A CB 0.082 19.112 19.000 0.049 0.000 0.823 166 A HN 1.336 nan 8.150 nan 0.000 0.482 167 L N -0.063 121.232 121.223 0.119 0.000 2.415 167 L HA 0.478 4.818 4.340 -0.001 0.000 0.268 167 L C 0.672 177.598 176.870 0.093 0.000 0.984 167 L CA 0.678 55.587 54.840 0.114 0.000 0.853 167 L CB 1.608 43.776 42.059 0.181 0.000 1.215 167 L HN 0.207 nan 8.230 nan 0.000 0.419 168 T N -1.090 113.482 114.554 0.030 0.000 2.964 168 T HA 0.186 4.536 4.350 -0.001 0.000 0.250 168 T C 0.740 175.404 174.700 -0.060 0.000 0.982 168 T CA 0.481 62.584 62.100 0.006 0.000 0.959 168 T CB 0.023 68.900 68.868 0.014 0.000 1.141 168 T HN 0.456 nan 8.240 nan 0.000 0.494 169 S N 0.965 116.625 115.700 -0.067 0.000 2.481 169 S HA 0.474 4.944 4.470 -0.001 0.000 0.276 169 S C 1.466 175.966 174.600 -0.166 0.000 1.247 169 S CA 0.598 58.740 58.200 -0.098 0.000 1.053 169 S CB -0.465 62.697 63.200 -0.064 0.000 0.925 169 S HN 1.372 nan 8.310 nan 0.000 0.491 170 G N 3.172 111.838 108.800 -0.224 0.000 2.141 170 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.242 170 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.242 170 G C 0.016 174.630 174.900 -0.477 0.000 0.982 170 G CA 0.035 44.941 45.100 -0.323 0.000 0.662 170 G HN 0.906 nan 8.290 nan 0.000 0.527 171 V N 2.721 122.381 119.914 -0.424 0.000 2.461 171 V HA 0.479 4.599 4.120 -0.001 0.000 0.275 171 V C 0.110 175.948 176.094 -0.427 0.000 1.047 171 V CA -0.567 61.508 62.300 -0.376 0.000 0.955 171 V CB 1.177 32.899 31.823 -0.170 0.000 0.988 171 V HN 0.343 nan 8.190 nan 0.000 0.471 172 H N 2.460 121.431 119.070 -0.164 0.000 2.587 172 H HA 0.408 4.964 4.556 -0.001 0.000 0.325 172 H C -0.181 174.987 175.328 -0.266 0.000 1.012 172 H CA -0.469 55.415 56.048 -0.273 0.000 1.213 172 H CB 1.822 31.324 29.762 -0.433 0.000 1.431 172 H HN 0.508 nan 8.280 nan 0.000 0.492 173 T N 5.163 119.666 114.554 -0.084 0.000 2.743 173 T HA 0.287 4.637 4.350 -0.001 0.000 0.292 173 T C 0.393 175.034 174.700 -0.098 0.000 0.972 173 T CA -0.438 61.647 62.100 -0.025 0.000 0.967 173 T CB 0.048 68.953 68.868 0.061 0.000 0.926 173 T HN 0.204 nan 8.240 nan 0.000 0.459 174 F N 4.593 124.609 119.950 0.110 0.000 2.382 174 F HA 0.349 4.875 4.527 -0.001 0.000 0.331 174 F C -1.282 174.565 175.800 0.079 0.000 1.121 174 F CA -2.114 55.935 58.000 0.081 0.000 1.183 174 F CB 0.360 39.406 39.000 0.078 0.000 1.207 174 F HN 0.350 nan 8.300 nan 0.000 0.555 175 P HA 0.098 nan 4.420 nan 0.000 0.266 175 P C -0.895 176.525 177.300 0.200 0.000 1.195 175 P CA -0.291 62.921 63.100 0.187 0.000 0.768 175 P CB 0.461 32.250 31.700 0.149 0.000 0.838 176 A N 2.831 125.758 122.820 0.178 0.000 2.386 176 A HA 0.467 4.787 4.320 -0.001 0.000 0.248 176 A C 0.339 178.044 177.584 0.201 0.000 1.082 176 A CA -0.352 51.812 52.037 0.211 0.000 0.789 176 A CB 0.118 19.252 19.000 0.223 0.000 1.025 176 A HN 0.489 nan 8.150 nan 0.000 0.490 177 V N 0.231 120.258 119.914 0.188 0.000 2.715 177 V HA 0.725 4.845 4.120 -0.001 0.000 0.310 177 V C -0.424 175.727 176.094 0.095 0.000 1.054 177 V CA -1.063 61.318 62.300 0.135 0.000 0.928 177 V CB 1.393 33.254 31.823 0.064 0.000 1.007 177 V HN 0.869 nan 8.190 nan 0.000 0.437 178 L N 3.723 124.954 121.223 0.012 0.000 2.265 178 L HA 0.510 4.850 4.340 -0.001 0.000 0.288 178 L C 0.271 177.055 176.870 -0.143 0.000 1.058 178 L CA 0.477 55.194 54.840 -0.205 0.000 0.809 178 L CB 0.763 42.700 42.059 -0.204 0.000 1.179 178 L HN 0.913 nan 8.230 nan 0.000 0.429 179 Q N 1.769 121.466 119.800 -0.172 0.000 2.256 179 Q HA 0.252 4.592 4.340 -0.001 0.000 0.232 179 Q C 1.194 177.125 176.000 -0.114 0.000 0.965 179 Q CA 0.245 55.983 55.803 -0.108 0.000 0.908 179 Q CB 1.120 29.806 28.738 -0.086 0.000 1.209 179 Q HN 0.809 nan 8.270 nan 0.000 0.489 180 S N -0.717 114.937 115.700 -0.077 0.000 2.507 180 S HA -0.153 4.317 4.470 -0.001 0.000 0.235 180 S C 1.612 176.163 174.600 -0.082 0.000 0.988 180 S CA 1.020 59.178 58.200 -0.071 0.000 0.944 180 S CB -0.285 62.886 63.200 -0.049 0.000 0.762 180 S HN 0.649 nan 8.310 nan 0.000 0.526 181 S N 0.636 116.283 115.700 -0.088 0.000 2.555 181 S HA 0.369 4.838 4.470 -0.001 0.000 0.230 181 S C 1.692 176.211 174.600 -0.134 0.000 0.978 181 S CA 0.491 58.635 58.200 -0.093 0.000 0.934 181 S CB -0.726 62.431 63.200 -0.073 0.000 0.766 181 S HN 1.368 nan 8.310 nan 0.000 0.533 182 G N 0.361 109.061 108.800 -0.168 0.000 2.175 182 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.244 182 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.244 182 G C -0.124 174.617 174.900 -0.265 0.000 0.982 182 G CA 0.212 45.179 45.100 -0.222 0.000 0.641 182 G HN 0.531 nan 8.290 nan 0.000 0.527 183 L N -0.496 120.583 121.223 -0.241 0.000 2.334 183 L HA 0.754 5.094 4.340 -0.001 0.000 0.270 183 L C 0.550 177.180 176.870 -0.400 0.000 1.018 183 L CA -1.622 53.092 54.840 -0.211 0.000 0.811 183 L CB 0.984 42.986 42.059 -0.095 0.000 1.271 183 L HN 0.067 nan 8.230 nan 0.000 0.443 184 Y N -0.129 119.973 120.300 -0.329 0.000 2.392 184 Y HA 0.535 5.085 4.550 -0.001 0.000 0.323 184 Y C 0.510 176.152 175.900 -0.431 0.000 1.291 184 Y CA -0.165 57.625 58.100 -0.516 0.000 1.345 184 Y CB 1.778 39.684 38.460 -0.924 0.000 1.320 184 Y HN 0.502 nan 8.280 nan 0.000 0.518 185 S N 1.738 117.458 115.700 0.032 0.000 2.563 185 S HA 0.591 5.061 4.470 -0.001 0.000 0.279 185 S C -2.120 172.633 174.600 0.255 0.000 1.155 185 S CA -0.683 57.628 58.200 0.184 0.000 0.928 185 S CB 0.636 63.893 63.200 0.095 0.000 1.107 185 S HN 0.715 nan 8.310 nan 0.000 0.462 186 L N 3.052 124.455 121.223 0.300 0.000 2.434 186 L HA 0.846 5.186 4.340 -0.001 0.000 0.260 186 L C -0.980 176.022 176.870 0.220 0.000 0.983 186 L CA -0.203 54.796 54.840 0.265 0.000 0.820 186 L CB 2.229 44.465 42.059 0.294 0.000 1.361 186 L HN 0.693 nan 8.230 nan 0.000 0.410 187 S N 1.404 117.259 115.700 0.258 0.000 2.521 187 S HA 0.624 5.094 4.470 -0.001 0.000 0.295 187 S C -1.172 173.663 174.600 0.392 0.000 1.098 187 S CA -0.426 57.949 58.200 0.292 0.000 0.999 187 S CB 1.817 65.167 63.200 0.250 0.000 1.034 187 S HN 0.588 nan 8.310 nan 0.000 0.483 188 S N 2.686 118.587 115.700 0.336 0.000 2.519 188 S HA 0.772 5.242 4.470 -0.001 0.000 0.309 188 S C -0.586 174.264 174.600 0.416 0.000 1.100 188 S CA -0.581 57.836 58.200 0.362 0.000 1.059 188 S CB 0.501 63.918 63.200 0.362 0.000 1.008 188 S HN 0.731 nan 8.310 nan 0.000 0.478 189 V N 2.532 122.598 119.914 0.253 0.000 3.074 189 V HA 0.991 5.110 4.120 -0.001 0.000 0.314 189 V C -0.963 174.984 176.094 -0.244 0.000 1.117 189 V CA -0.678 61.664 62.300 0.070 0.000 1.014 189 V CB 1.640 33.545 31.823 0.138 0.000 1.057 189 V HN 0.638 nan 8.190 nan 0.000 0.438 190 V N 0.931 120.578 119.914 -0.445 0.000 3.049 190 V HA 0.752 4.872 4.120 -0.001 0.000 0.309 190 V C -0.037 175.819 176.094 -0.396 0.000 1.148 190 V CA 0.021 61.986 62.300 -0.558 0.000 0.990 190 V CB 2.319 33.582 31.823 -0.933 0.000 1.039 190 V HN 1.252 nan 8.190 nan 0.000 0.430 191 T N 0.447 114.809 114.554 -0.321 0.000 2.855 191 T HA 0.896 5.245 4.350 -0.001 0.000 0.281 191 T C -0.466 174.092 174.700 -0.236 0.000 1.007 191 T CA -0.622 61.340 62.100 -0.231 0.000 1.009 191 T CB 1.664 70.450 68.868 -0.137 0.000 0.983 191 T HN 1.255 nan 8.240 nan 0.000 0.455 192 V N -1.468 118.326 119.914 -0.199 0.000 3.182 192 V HA 0.885 5.004 4.120 -0.001 0.000 0.308 192 V C -3.235 172.817 176.094 -0.071 0.000 1.240 192 V CA -3.132 59.077 62.300 -0.151 0.000 1.063 192 V CB 1.403 33.091 31.823 -0.224 0.000 1.076 192 V HN 0.715 nan 8.190 nan 0.000 0.446 193 P HA 0.418 nan 4.420 nan 0.000 0.285 193 P C 0.384 177.691 177.300 0.011 0.000 1.259 193 P CA -0.115 62.983 63.100 -0.003 0.000 0.794 193 P CB 1.328 33.035 31.700 0.012 0.000 0.940 194 S N 0.639 116.341 115.700 0.005 0.000 2.584 194 S HA -0.092 4.378 4.470 -0.001 0.000 0.240 194 S C 1.454 176.068 174.600 0.023 0.000 0.975 194 S CA 1.230 59.437 58.200 0.012 0.000 0.949 194 S CB -0.704 62.499 63.200 0.005 0.000 0.761 194 S HN 0.616 nan 8.310 nan 0.000 0.536 195 S N 0.262 115.977 115.700 0.024 0.000 2.486 195 S HA 0.140 4.609 4.470 -0.001 0.000 0.220 195 S C 1.759 176.381 174.600 0.038 0.000 1.011 195 S CA 0.094 58.309 58.200 0.026 0.000 0.921 195 S CB -0.118 63.093 63.200 0.018 0.000 0.785 195 S HN 0.317 nan 8.310 nan 0.000 0.517 196 S N 1.623 117.358 115.700 0.058 0.000 2.406 196 S HA 0.243 4.713 4.470 -0.001 0.000 0.228 196 S C 0.632 175.299 174.600 0.112 0.000 1.020 196 S CA 0.278 58.531 58.200 0.088 0.000 0.965 196 S CB -0.455 62.835 63.200 0.150 0.000 0.798 196 S HN 0.437 nan 8.310 nan 0.000 0.488 197 L N 1.439 122.734 121.223 0.120 0.000 2.410 197 L HA 0.367 4.707 4.340 -0.001 0.000 0.273 197 L C 1.450 178.362 176.870 0.069 0.000 1.144 197 L CA 0.347 55.260 54.840 0.122 0.000 0.863 197 L CB 0.363 42.481 42.059 0.098 0.000 1.140 197 L HN 0.415 nan 8.230 nan 0.000 0.463 198 G N 1.975 110.811 108.800 0.060 0.000 2.238 198 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 198 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 198 G C 0.634 175.543 174.900 0.015 0.000 0.996 198 G CA 0.264 45.384 45.100 0.033 0.000 0.632 198 G HN 0.583 nan 8.290 nan 0.000 0.503 199 T N -0.462 114.096 114.554 0.007 0.000 3.130 199 T HA 0.396 4.746 4.350 -0.001 0.000 0.288 199 T C 0.036 174.697 174.700 -0.064 0.000 0.936 199 T CA 0.035 62.124 62.100 -0.019 0.000 0.897 199 T CB 1.040 69.903 68.868 -0.008 0.000 1.178 199 T HN 0.288 nan 8.240 nan 0.000 0.543 200 Q N 1.807 121.542 119.800 -0.109 0.000 2.292 200 Q HA 0.417 4.757 4.340 -0.001 0.000 0.270 200 Q C -1.077 174.616 176.000 -0.511 0.000 1.024 200 Q CA -0.123 55.488 55.803 -0.321 0.000 0.768 200 Q CB 2.232 30.742 28.738 -0.380 0.000 1.250 200 Q HN 0.097 nan 8.270 nan 0.000 0.447 201 T N 3.327 117.618 114.554 -0.438 0.000 2.749 201 T HA 0.442 4.792 4.350 -0.001 0.000 0.295 201 T C -0.726 173.754 174.700 -0.366 0.000 0.936 201 T CA -0.007 61.922 62.100 -0.285 0.000 1.060 201 T CB 0.002 68.799 68.868 -0.119 0.000 0.904 201 T HN 0.181 nan 8.240 nan 0.000 0.500 202 Y N 3.108 123.478 120.300 0.116 0.000 2.328 202 Y HA 0.573 5.123 4.550 -0.001 0.000 0.333 202 Y C 0.044 176.090 175.900 0.244 0.000 0.958 202 Y CA -1.256 56.971 58.100 0.211 0.000 1.167 202 Y CB 0.762 39.350 38.460 0.215 0.000 1.151 202 Y HN 0.487 nan 8.280 nan 0.000 0.470 203 I N 3.847 124.625 120.570 0.346 0.000 2.436 203 I HA 0.385 4.554 4.170 -0.001 0.000 0.289 203 I C -0.400 175.662 176.117 -0.092 0.000 1.010 203 I CA -0.869 60.504 61.300 0.122 0.000 1.098 203 I CB 1.288 39.311 38.000 0.039 0.000 1.266 203 I HN 0.665 nan 8.210 nan 0.000 0.434 204 c N 3.513 121.811 118.600 -0.504 0.000 2.463 204 c HA 0.595 5.164 4.570 -0.001 0.000 0.380 204 c C -0.160 173.633 174.090 -0.495 0.000 1.264 204 c CA -0.616 55.107 56.329 -1.010 0.000 2.161 204 c CB -0.297 41.280 42.510 -1.554 0.000 2.515 204 c HN 0.843 nan 8.230 nan 0.000 0.565 205 N N 2.433 120.875 118.700 -0.430 0.000 2.518 205 N HA 0.544 5.284 4.740 -0.001 0.000 0.254 205 N C -0.977 174.401 175.510 -0.221 0.000 0.979 205 N CA -0.461 52.443 53.050 -0.244 0.000 0.930 205 N CB 1.786 40.176 38.487 -0.160 0.000 1.152 205 N HN 0.651 nan 8.380 nan 0.000 0.505 206 V N 2.012 121.811 119.914 -0.192 0.000 2.481 206 V HA 0.463 4.583 4.120 -0.001 0.000 0.286 206 V C -0.183 175.837 176.094 -0.123 0.000 1.042 206 V CA -0.615 61.581 62.300 -0.173 0.000 0.928 206 V CB 1.416 33.125 31.823 -0.191 0.000 0.986 206 V HN 0.656 nan 8.190 nan 0.000 0.462 207 N N 2.041 120.677 118.700 -0.108 0.000 2.480 207 N HA 0.323 5.063 4.740 -0.001 0.000 0.289 207 N C -1.328 174.162 175.510 -0.033 0.000 1.073 207 N CA -0.437 52.573 53.050 -0.068 0.000 0.885 207 N CB 1.340 39.785 38.487 -0.069 0.000 1.421 207 N HN 0.864 nan 8.380 nan 0.000 0.503 208 H N 2.338 121.332 119.070 -0.127 0.000 2.854 208 H HA 0.232 4.788 4.556 -0.001 0.000 0.275 208 H C 0.720 176.008 175.328 -0.066 0.000 1.198 208 H CA -0.077 55.899 56.048 -0.119 0.000 1.489 208 H CB 0.630 30.305 29.762 -0.145 0.000 1.519 208 H HN 0.640 nan 8.280 nan 0.000 0.503 209 K N 4.511 124.740 120.400 -0.286 0.000 2.026 209 K HA -0.023 4.296 4.320 -0.001 0.000 0.208 209 K C -0.969 175.478 176.600 -0.254 0.000 1.048 209 K CA 1.307 57.464 56.287 -0.215 0.000 0.929 209 K CB -1.637 30.768 32.500 -0.159 0.000 0.713 209 K HN 0.464 nan 8.250 nan 0.000 0.439 210 P HA -0.217 nan 4.420 nan 0.000 0.218 210 P C 1.523 178.755 177.300 -0.115 0.000 1.152 210 P CA 2.228 65.171 63.100 -0.262 0.000 0.857 210 P CB -0.006 31.489 31.700 -0.341 0.000 0.787 211 S N -2.630 113.019 115.700 -0.083 0.000 2.539 211 S HA 0.161 4.631 4.470 -0.001 0.000 0.221 211 S C 0.913 175.545 174.600 0.052 0.000 0.987 211 S CA 0.581 58.836 58.200 0.092 0.000 0.929 211 S CB -1.559 61.816 63.200 0.292 0.000 0.832 211 S HN 0.306 nan 8.310 nan 0.000 0.492 212 N N 0.073 118.769 118.700 -0.007 0.000 2.714 212 N HA -0.146 4.594 4.740 -0.001 0.000 0.253 212 N C -0.069 175.445 175.510 0.008 0.000 1.024 212 N CA 1.210 54.254 53.050 -0.011 0.000 0.726 212 N CB -2.651 35.828 38.487 -0.012 0.000 0.908 212 N HN 0.595 nan 8.380 nan 0.000 0.542 213 T N -0.661 113.908 114.554 0.024 0.000 2.770 213 T HA 0.776 5.126 4.350 -0.001 0.000 0.283 213 T C 0.368 175.061 174.700 -0.012 0.000 0.988 213 T CA 0.223 62.332 62.100 0.014 0.000 0.957 213 T CB 1.503 70.390 68.868 0.031 0.000 0.930 213 T HN 1.097 nan 8.240 nan 0.000 0.443 214 K N 1.401 121.785 120.400 -0.027 0.000 2.323 214 K HA 0.837 5.157 4.320 -0.001 0.000 0.259 214 K C -0.932 175.637 176.600 -0.052 0.000 0.947 214 K CA -0.985 55.276 56.287 -0.044 0.000 0.819 214 K CB 1.820 34.296 32.500 -0.040 0.000 1.109 214 K HN 0.719 nan 8.250 nan 0.000 0.429 215 V N 2.392 122.262 119.914 -0.073 0.000 2.668 215 V HA 0.512 4.632 4.120 -0.001 0.000 0.304 215 V C -1.935 174.101 176.094 -0.098 0.000 1.071 215 V CA -0.785 61.468 62.300 -0.079 0.000 0.894 215 V CB 1.975 33.746 31.823 -0.087 0.000 1.008 215 V HN 0.894 nan 8.190 nan 0.000 0.425 216 D N 5.951 126.304 120.400 -0.078 0.000 2.349 216 D HA 0.588 5.227 4.640 -0.001 0.000 0.232 216 D C 0.160 176.420 176.300 -0.067 0.000 1.071 216 D CA 0.133 54.083 54.000 -0.084 0.000 0.832 216 D CB 1.803 42.569 40.800 -0.057 0.000 1.086 216 D HN 0.885 nan 8.370 nan 0.000 0.504 217 K N 0.346 120.695 120.400 -0.086 0.000 2.307 217 K HA 0.681 5.001 4.320 -0.001 0.000 0.263 217 K C 0.140 176.738 176.600 -0.003 0.000 0.973 217 K CA -0.966 55.297 56.287 -0.039 0.000 0.846 217 K CB 0.522 32.998 32.500 -0.039 0.000 1.100 217 K HN 0.511 nan 8.250 nan 0.000 0.438 218 K N 0.566 120.990 120.400 0.039 0.000 2.298 218 K HA 0.637 4.957 4.320 -0.001 0.000 0.280 218 K C -0.066 176.608 176.600 0.124 0.000 1.032 218 K CA 0.055 56.394 56.287 0.087 0.000 0.958 218 K CB 1.316 33.858 32.500 0.069 0.000 0.978 218 K HN 1.516 nan 8.250 nan 0.000 0.472 219 V N 2.132 122.163 119.914 0.196 0.000 2.444 219 V HA 0.687 4.807 4.120 -0.001 0.000 0.294 219 V C -0.862 175.353 176.094 0.202 0.000 1.022 219 V CA -0.370 62.054 62.300 0.207 0.000 0.850 219 V CB 1.076 33.059 31.823 0.266 0.000 0.992 219 V HN 1.047 nan 8.190 nan 0.000 0.426 220 E N 6.540 126.826 120.200 0.144 0.000 2.367 220 E HA 0.685 5.035 4.350 -0.001 0.000 0.273 220 E C -2.882 173.773 176.600 0.092 0.000 0.903 220 E CA -2.296 54.176 56.400 0.121 0.000 0.764 220 E CB 2.692 32.449 29.700 0.094 0.000 1.252 220 E HN 0.561 nan 8.360 nan 0.000 0.446 221 P HA 0.083 nan 4.420 nan 0.000 0.260 221 P C -0.717 176.611 177.300 0.047 0.000 1.185 221 P CA 0.360 63.494 63.100 0.058 0.000 0.763 221 P CB 0.208 31.939 31.700 0.051 0.000 0.776 222 K N 0.000 120.424 120.400 0.041 0.000 2.780 222 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 222 K CA 0.000 56.307 56.287 0.033 0.000 0.838 222 K CB 0.000 32.517 32.500 0.028 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543