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 3e5u_1_B DATA FIRST_RESID 9 DATA SEQUENCE DFCGAIIPDN FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE DATA SEQUENCE GKIKLDIIFE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS DATA SEQUENCE EKSLRTVFRT DEDMIFEIFK NYLTKVAYYA RQVAEMNTYN PTIRILRLFY DATA SEQUENCE ELCSSQGKRV GDTYEITMPL SQKSIGEITG VHHVTVSRVL ASLKRENILD DATA SEQUENCE KKKNKIIVYN LGELKHLS 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.472 176.300 0.286 0.000 2.045 9 D CA 0.000 54.151 54.000 0.252 0.000 0.868 9 D CB 0.000 40.884 40.800 0.139 0.000 0.688 10 F N 1.847 121.926 119.950 0.215 0.000 2.472 10 F HA 0.241 4.643 4.527 -0.209 0.000 0.364 10 F C 0.619 176.561 175.800 0.236 0.000 1.090 10 F CA -0.438 57.668 58.000 0.176 0.000 1.188 10 F CB 0.492 39.574 39.000 0.137 0.000 1.105 10 F HN 0.036 nan 8.300 nan 0.000 0.536 11 C N 5.646 124.589 119.300 -0.595 0.000 2.429 11 C HA 0.571 4.907 4.460 -0.206 0.000 0.310 11 C C 0.870 175.500 174.990 -0.599 0.000 1.446 11 C CA -0.618 58.140 59.018 -0.433 0.000 1.747 11 C CB -1.617 25.936 27.740 -0.311 0.000 2.865 11 C HN 0.963 nan 8.230 nan 0.000 0.554 12 G N 0.322 108.603 108.800 -0.865 0.000 2.473 12 G HA2 0.824 4.660 3.960 -0.206 0.000 0.321 12 G HA3 0.824 4.660 3.960 -0.206 0.000 0.321 12 G C -1.208 173.755 174.900 0.105 0.000 1.200 12 G CA -0.295 44.591 45.100 -0.357 0.000 0.963 12 G HN 0.696 nan 8.290 nan 0.000 0.483 13 A N 0.492 123.438 122.820 0.211 0.000 2.547 13 A HA 0.648 4.845 4.320 -0.206 0.000 0.297 13 A C 0.147 177.907 177.584 0.294 0.000 1.056 13 A CA -0.567 51.622 52.037 0.254 0.000 0.688 13 A CB 0.945 20.141 19.000 0.326 0.000 1.282 13 A HN 0.546 nan 8.150 nan 0.000 0.400 14 I N 1.345 122.037 120.570 0.204 0.000 3.081 14 I HA 0.156 4.203 4.170 -0.206 0.000 0.274 14 I C 0.493 176.751 176.117 0.235 0.000 1.178 14 I CA 0.879 62.302 61.300 0.205 0.000 1.460 14 I CB 0.159 38.226 38.000 0.112 0.000 1.137 14 I HN 0.698 nan 8.210 nan 0.000 0.443 15 I N -1.582 119.027 120.570 0.065 0.000 2.740 15 I HA 0.447 4.493 4.170 -0.206 0.000 0.303 15 I C -2.614 173.247 176.117 -0.427 0.000 1.044 15 I CA -2.391 58.878 61.300 -0.051 0.000 1.064 15 I CB 2.002 39.982 38.000 -0.034 0.000 1.249 15 I HN -0.231 nan 8.210 nan 0.000 0.433 16 P HA 0.268 nan 4.420 nan 0.000 0.225 16 P C -1.355 175.551 177.300 -0.657 0.000 1.813 16 P CA 0.496 63.036 63.100 -0.933 0.000 1.013 16 P CB -0.351 31.084 31.700 -0.441 0.000 1.961 17 D N 1.511 121.453 120.400 -0.763 0.000 2.990 17 D HA 0.202 4.719 4.640 -0.206 0.000 0.227 17 D C -0.345 175.683 176.300 -0.454 0.000 1.249 17 D CA -0.259 53.508 54.000 -0.389 0.000 0.891 17 D CB 0.664 41.360 40.800 -0.174 0.000 1.647 17 D HN -0.145 nan 8.370 nan 0.000 0.530 18 N N 2.515 121.022 118.700 -0.321 0.000 2.688 18 N HA -0.218 4.398 4.740 -0.206 0.000 0.258 18 N C -0.816 174.587 175.510 -0.177 0.000 1.016 18 N CA 0.644 53.573 53.050 -0.201 0.000 0.747 18 N CB -1.477 36.934 38.487 -0.126 0.000 0.895 18 N HN 0.417 nan 8.380 nan 0.000 0.543 19 F N -0.013 119.827 119.950 -0.182 0.000 2.572 19 F HA 0.063 4.467 4.527 -0.205 0.000 0.370 19 F C 1.595 177.392 175.800 -0.006 0.000 1.103 19 F CA -0.675 57.242 58.000 -0.139 0.000 1.286 19 F CB 0.183 39.033 39.000 -0.249 0.000 1.105 19 F HN 0.191 nan 8.300 nan 0.000 0.583 20 F N 3.640 123.667 119.950 0.129 0.000 2.219 20 F HA -0.201 4.203 4.527 -0.205 0.000 0.135 20 F C -2.077 173.762 175.800 0.065 0.000 1.036 20 F CA -1.319 56.725 58.000 0.074 0.000 0.747 20 F CB -1.026 38.002 39.000 0.047 0.000 0.643 20 F HN 0.151 nan 8.300 nan 0.000 0.796 21 P HA 0.133 nan 4.420 nan 0.000 0.268 21 P C -0.202 177.118 177.300 0.032 0.000 1.205 21 P CA 0.333 63.429 63.100 -0.005 0.000 0.771 21 P CB 0.548 32.212 31.700 -0.060 0.000 0.858 22 I N 2.348 123.045 120.570 0.210 0.000 2.621 22 I HA 0.138 4.184 4.170 -0.206 0.000 0.276 22 I C 1.412 177.669 176.117 0.233 0.000 1.118 22 I CA -0.297 61.129 61.300 0.209 0.000 1.159 22 I CB 0.625 38.744 38.000 0.198 0.000 1.357 22 I HN 0.405 nan 8.210 nan 0.000 0.513 23 E N 4.180 124.477 120.200 0.161 0.000 2.160 23 E HA -0.216 4.010 4.350 -0.206 0.000 0.195 23 E C 1.371 178.043 176.600 0.121 0.000 0.991 23 E CA 1.148 57.653 56.400 0.176 0.000 0.810 23 E CB -0.053 29.702 29.700 0.092 0.000 0.742 23 E HN 0.515 nan 8.360 nan 0.000 0.466 24 K N 0.568 121.008 120.400 0.066 0.000 2.283 24 K HA -0.001 4.195 4.320 -0.206 0.000 0.202 24 K C 2.023 178.610 176.600 -0.022 0.000 1.048 24 K CA 0.651 56.956 56.287 0.030 0.000 0.948 24 K CB -0.082 32.469 32.500 0.085 0.000 0.742 24 K HN 0.199 nan 8.250 nan 0.000 0.458 25 L N 0.680 121.816 121.223 -0.144 0.000 2.265 25 L HA -0.160 4.056 4.340 -0.206 0.000 0.215 25 L C 2.131 178.774 176.870 -0.379 0.000 1.117 25 L CA 0.946 55.568 54.840 -0.363 0.000 0.782 25 L CB -0.252 41.224 42.059 -0.973 0.000 0.914 25 L HN 0.202 nan 8.230 nan 0.000 0.441 26 R N -0.024 120.365 120.500 -0.184 0.000 2.154 26 R HA -0.204 4.012 4.340 -0.206 0.000 0.248 26 R C 1.687 177.960 176.300 -0.045 0.000 1.155 26 R CA 1.520 57.670 56.100 0.083 0.000 0.979 26 R CB -0.421 29.974 30.300 0.159 0.000 0.869 26 R HN 0.477 nan 8.270 nan 0.000 0.452 27 N N -0.330 118.215 118.700 -0.260 0.000 2.459 27 N HA -0.113 4.503 4.740 -0.206 0.000 0.181 27 N C 0.436 175.610 175.510 -0.559 0.000 1.046 27 N CA 1.108 53.862 53.050 -0.493 0.000 0.904 27 N CB 0.118 38.114 38.487 -0.818 0.000 0.964 27 N HN 0.417 nan 8.380 nan 0.000 0.444 28 Y N -0.717 119.607 120.300 0.041 0.000 2.612 28 Y HA 0.140 4.568 4.550 -0.204 0.000 0.250 28 Y C 1.927 177.967 175.900 0.233 0.000 1.175 28 Y CA -0.287 57.867 58.100 0.089 0.000 1.205 28 Y CB 0.041 38.502 38.460 0.002 0.000 1.201 28 Y HN 0.023 nan 8.280 nan 0.000 0.532 29 T N -2.411 112.301 114.554 0.265 0.000 2.881 29 T HA -0.290 3.937 4.350 -0.206 0.000 0.270 29 T C 1.666 176.418 174.700 0.086 0.000 1.068 29 T CA 1.588 63.806 62.100 0.197 0.000 1.131 29 T CB -0.080 68.887 68.868 0.166 0.000 0.871 29 T HN 0.459 nan 8.240 nan 0.000 0.479 30 Q N 0.226 120.084 119.800 0.096 0.000 2.364 30 Q HA 0.081 4.298 4.340 -0.206 0.000 0.207 30 Q C 2.018 178.059 176.000 0.069 0.000 0.970 30 Q CA 0.959 56.797 55.803 0.058 0.000 0.888 30 Q CB -0.365 28.403 28.738 0.051 0.000 0.951 30 Q HN 0.640 nan 8.270 nan 0.000 0.469 31 M N -0.749 118.937 119.600 0.143 0.000 2.541 31 M HA 0.162 4.518 4.480 -0.206 0.000 0.252 31 M C 0.925 177.294 176.300 0.114 0.000 1.125 31 M CA 0.407 55.798 55.300 0.150 0.000 1.091 31 M CB 0.634 33.359 32.600 0.209 0.000 1.420 31 M HN 0.158 nan 8.290 nan 0.000 0.486 32 G N 0.361 109.124 108.800 -0.061 0.000 2.971 32 G HA2 0.742 4.578 3.960 -0.206 0.000 0.235 32 G HA3 0.742 4.578 3.960 -0.206 0.000 0.235 32 G C -1.123 173.652 174.900 -0.208 0.000 1.351 32 G CA -0.701 44.188 45.100 -0.351 0.000 1.039 32 G HN 0.118 nan 8.290 nan 0.000 0.563 33 L N 0.967 122.073 121.223 -0.194 0.000 2.343 33 L HA 0.389 4.605 4.340 -0.206 0.000 0.278 33 L C -0.601 176.235 176.870 -0.056 0.000 0.996 33 L CA -0.804 53.978 54.840 -0.096 0.000 0.831 33 L CB 1.916 43.926 42.059 -0.081 0.000 1.232 33 L HN 0.213 nan 8.230 nan 0.000 0.413 34 I N 4.112 124.648 120.570 -0.056 0.000 2.416 34 I HA 0.298 4.345 4.170 -0.206 0.000 0.288 34 I C 0.219 176.294 176.117 -0.071 0.000 1.051 34 I CA 0.064 61.355 61.300 -0.016 0.000 1.375 34 I CB 0.717 38.707 38.000 -0.017 0.000 1.407 34 I HN 0.610 nan 8.210 nan 0.000 0.516 35 R N 4.672 125.157 120.500 -0.025 0.000 2.538 35 R HA 0.426 4.643 4.340 -0.206 0.000 0.292 35 R C -1.360 174.823 176.300 -0.196 0.000 1.008 35 R CA -0.877 55.103 56.100 -0.201 0.000 0.896 35 R CB 2.578 32.688 30.300 -0.317 0.000 1.187 35 R HN 0.488 nan 8.270 nan 0.000 0.440 36 D N 2.150 122.306 120.400 -0.406 0.000 2.228 36 D HA 0.490 5.006 4.640 -0.206 0.000 0.247 36 D C -0.669 175.255 176.300 -0.626 0.000 0.995 36 D CA -0.069 53.757 54.000 -0.291 0.000 0.903 36 D CB 1.556 42.267 40.800 -0.149 0.000 1.205 36 D HN 0.221 nan 8.370 nan 0.000 0.459 37 F N 0.433 120.397 119.950 0.022 0.000 2.557 37 F HA 0.484 4.887 4.527 -0.207 0.000 0.316 37 F C 0.473 176.281 175.800 0.013 0.000 1.141 37 F CA -1.031 56.982 58.000 0.022 0.000 0.922 37 F CB 1.607 40.632 39.000 0.042 0.000 1.194 37 F HN 0.284 nan 8.300 nan 0.000 0.443 38 A N 3.122 126.030 122.820 0.146 0.000 2.366 38 A HA 0.321 4.517 4.320 -0.206 0.000 0.249 38 A C 0.203 177.849 177.584 0.104 0.000 1.084 38 A CA -0.570 51.521 52.037 0.090 0.000 0.794 38 A CB 0.340 19.373 19.000 0.055 0.000 1.034 38 A HN 0.803 nan 8.150 nan 0.000 0.491 39 K N 0.017 120.458 120.400 0.068 0.000 2.489 39 K HA 0.285 4.482 4.320 -0.206 0.000 0.278 39 K C 1.175 177.808 176.600 0.054 0.000 1.000 39 K CA 1.170 57.489 56.287 0.054 0.000 1.012 39 K CB -0.174 32.347 32.500 0.035 0.000 0.903 39 K HN 1.649 nan 8.250 nan 0.000 0.485 40 G N 1.996 110.824 108.800 0.046 0.000 2.225 40 G HA2 -0.319 3.517 3.960 -0.206 0.000 0.254 40 G HA3 -0.319 3.517 3.960 -0.206 0.000 0.254 40 G C 0.035 174.975 174.900 0.066 0.000 0.988 40 G CA 0.446 45.575 45.100 0.048 0.000 0.625 40 G HN 0.918 nan 8.290 nan 0.000 0.527 41 S N 0.097 115.851 115.700 0.090 0.000 2.617 41 S HA 0.749 5.095 4.470 -0.206 0.000 0.269 41 S C 0.453 175.092 174.600 0.065 0.000 1.292 41 S CA 0.552 58.831 58.200 0.133 0.000 1.010 41 S CB 1.907 65.245 63.200 0.230 0.000 0.944 41 S HN 1.894 nan 8.310 nan 0.000 0.536 42 A N 2.542 125.415 122.820 0.088 0.000 2.347 42 A HA 0.499 4.696 4.320 -0.206 0.000 0.287 42 A C 0.966 178.421 177.584 -0.216 0.000 1.199 42 A CA -0.830 51.203 52.037 -0.006 0.000 0.851 42 A CB -0.143 18.960 19.000 0.172 0.000 1.118 42 A HN 0.914 nan 8.150 nan 0.000 0.525 43 V N 3.608 123.213 119.914 -0.516 0.000 2.407 43 V HA -0.036 3.961 4.120 -0.206 0.000 0.245 43 V C 0.763 176.706 176.094 -0.253 0.000 1.041 43 V CA 1.391 63.143 62.300 -0.914 0.000 1.040 43 V CB -0.519 30.845 31.823 -0.765 0.000 0.671 43 V HN 0.729 nan 8.190 nan 0.000 0.455 44 I N 0.271 120.753 120.570 -0.147 0.000 2.418 44 I HA 0.342 4.388 4.170 -0.206 0.000 0.287 44 I C -0.371 175.799 176.117 0.089 0.000 1.008 44 I CA -0.190 61.120 61.300 0.018 0.000 1.104 44 I CB 1.828 39.805 38.000 -0.038 0.000 1.264 44 I HN 0.108 nan 8.210 nan 0.000 0.438 45 M N 6.835 126.520 119.600 0.141 0.000 2.255 45 M HA 0.358 4.715 4.480 -0.206 0.000 0.336 45 M C -2.373 174.010 176.300 0.138 0.000 1.135 45 M CA -1.528 53.875 55.300 0.172 0.000 1.145 45 M CB 0.264 32.933 32.600 0.114 0.000 1.473 45 M HN 0.150 nan 8.290 nan 0.000 0.462 46 P HA 0.060 nan 4.420 nan 0.000 0.265 46 P C 0.667 177.964 177.300 -0.004 0.000 1.193 46 P CA 0.689 63.778 63.100 -0.018 0.000 0.765 46 P CB 0.409 32.003 31.700 -0.176 0.000 0.823 47 G N 1.292 110.090 108.800 -0.004 0.000 2.175 47 G HA2 -0.306 3.531 3.960 -0.206 0.000 0.265 47 G HA3 -0.306 3.531 3.960 -0.206 0.000 0.265 47 G C 0.187 175.102 174.900 0.024 0.000 0.979 47 G CA 0.091 45.193 45.100 0.003 0.000 0.663 47 G HN 0.657 nan 8.290 nan 0.000 0.533 48 E N 0.630 120.856 120.200 0.043 0.000 2.289 48 E HA 0.361 4.588 4.350 -0.206 0.000 0.278 48 E C -0.026 176.615 176.600 0.067 0.000 1.032 48 E CA -0.525 55.914 56.400 0.065 0.000 0.854 48 E CB 0.368 30.126 29.700 0.096 0.000 1.046 48 E HN 0.353 nan 8.360 nan 0.000 0.409 49 E N 5.275 125.517 120.200 0.070 0.000 2.129 49 E HA 0.115 4.342 4.350 -0.206 0.000 0.283 49 E C -0.512 176.150 176.600 0.103 0.000 1.080 49 E CA -0.520 55.923 56.400 0.073 0.000 0.867 49 E CB 0.492 30.230 29.700 0.064 0.000 1.056 49 E HN 0.413 nan 8.360 nan 0.000 0.404 50 I N 3.880 124.507 120.570 0.096 0.000 2.359 50 I HA 0.122 4.168 4.170 -0.206 0.000 0.294 50 I C 0.856 177.015 176.117 0.071 0.000 0.987 50 I CA -0.274 61.094 61.300 0.115 0.000 1.225 50 I CB 1.266 39.294 38.000 0.048 0.000 1.366 50 I HN 0.466 nan 8.210 nan 0.000 0.466 51 T N 0.238 114.841 114.554 0.082 0.000 3.697 51 T HA 0.466 4.692 4.350 -0.206 0.000 0.260 51 T C 0.009 174.709 174.700 -0.000 0.000 0.998 51 T CA -0.471 61.636 62.100 0.012 0.000 1.128 51 T CB -0.113 68.781 68.868 0.043 0.000 1.082 51 T HN 0.387 nan 8.240 nan 0.000 0.541 52 S N 1.163 116.864 115.700 0.002 0.000 2.536 52 S HA 0.581 4.928 4.470 -0.206 0.000 0.271 52 S C -0.505 174.050 174.600 -0.075 0.000 1.134 52 S CA -0.935 57.279 58.200 0.022 0.000 0.897 52 S CB 1.630 64.945 63.200 0.192 0.000 1.094 52 S HN 0.474 nan 8.310 nan 0.000 0.473 53 M N 2.611 122.207 119.600 -0.007 0.000 2.233 53 M HA 0.403 4.759 4.480 -0.206 0.000 0.350 53 M C -0.827 175.450 176.300 -0.039 0.000 1.176 53 M CA 0.318 55.612 55.300 -0.009 0.000 1.150 53 M CB 0.199 32.830 32.600 0.051 0.000 1.530 53 M HN 0.483 nan 8.290 nan 0.000 0.459 54 I N 3.148 123.620 120.570 -0.163 0.000 2.411 54 I HA 0.291 4.337 4.170 -0.206 0.000 0.284 54 I C -0.971 175.152 176.117 0.009 0.000 1.012 54 I CA -0.487 60.627 61.300 -0.310 0.000 1.119 54 I CB 1.051 38.615 38.000 -0.726 0.000 1.261 54 I HN 0.478 nan 8.210 nan 0.000 0.448 55 F N 7.678 127.647 119.950 0.031 0.000 2.408 55 F HA 0.516 4.921 4.527 -0.203 0.000 0.344 55 F C -0.726 175.129 175.800 0.091 0.000 1.112 55 F CA -0.806 57.271 58.000 0.128 0.000 1.096 55 F CB 1.007 40.206 39.000 0.333 0.000 1.129 55 F HN 0.216 nan 8.300 nan 0.000 0.486 56 L N 7.517 128.387 121.223 -0.588 0.000 2.268 56 L HA 0.213 4.429 4.340 -0.206 0.000 0.289 56 L C 0.802 177.245 176.870 -0.711 0.000 1.064 56 L CA 0.109 54.674 54.840 -0.459 0.000 0.824 56 L CB 0.928 42.827 42.059 -0.267 0.000 1.202 56 L HN 0.660 nan 8.230 nan 0.000 0.433 57 V N 2.201 121.885 119.914 -0.383 0.000 2.323 57 V HA -0.074 3.922 4.120 -0.206 0.000 0.244 57 V C 0.699 176.719 176.094 -0.123 0.000 1.041 57 V CA 1.301 63.481 62.300 -0.199 0.000 1.025 57 V CB -0.555 31.294 31.823 0.044 0.000 0.656 57 V HN 0.913 nan 8.190 nan 0.000 0.451 58 E N -1.804 118.347 120.200 -0.082 0.000 2.380 58 E HA 0.558 4.785 4.350 -0.206 0.000 0.281 58 E C -0.248 176.336 176.600 -0.028 0.000 0.999 58 E CA -0.147 56.224 56.400 -0.048 0.000 0.800 58 E CB 1.956 31.648 29.700 -0.014 0.000 1.228 58 E HN 0.302 nan 8.360 nan 0.000 0.436 59 G N 1.387 110.171 108.800 -0.026 0.000 2.297 59 G HA2 0.055 3.891 3.960 -0.206 0.000 0.209 59 G HA3 0.055 3.891 3.960 -0.206 0.000 0.209 59 G C -1.471 173.419 174.900 -0.016 0.000 1.267 59 G CA -0.342 44.754 45.100 -0.008 0.000 1.127 59 G HN 0.670 nan 8.290 nan 0.000 0.498 60 K N -0.424 119.975 120.400 -0.002 0.000 2.561 60 K HA 0.658 4.854 4.320 -0.206 0.000 0.254 60 K C -1.467 175.140 176.600 0.012 0.000 0.942 60 K CA -0.772 55.520 56.287 0.007 0.000 0.818 60 K CB 1.462 33.967 32.500 0.008 0.000 1.306 60 K HN 0.612 nan 8.250 nan 0.000 0.435 61 I N 2.645 123.228 120.570 0.022 0.000 2.689 61 I HA 0.361 4.408 4.170 -0.206 0.000 0.299 61 I C -0.764 175.354 176.117 0.002 0.000 1.059 61 I CA -0.970 60.313 61.300 -0.029 0.000 1.055 61 I CB 2.272 40.220 38.000 -0.087 0.000 1.243 61 I HN 0.434 nan 8.210 nan 0.000 0.425 62 K N 6.192 126.528 120.400 -0.106 0.000 2.293 62 K HA 0.560 4.756 4.320 -0.206 0.000 0.267 62 K C -1.596 174.766 176.600 -0.397 0.000 1.010 62 K CA -0.529 55.591 56.287 -0.277 0.000 0.875 62 K CB 1.372 33.750 32.500 -0.203 0.000 1.106 62 K HN 0.544 nan 8.250 nan 0.000 0.450 63 L N 4.403 125.323 121.223 -0.505 0.000 2.296 63 L HA 0.445 4.662 4.340 -0.206 0.000 0.286 63 L C -1.299 175.287 176.870 -0.472 0.000 1.023 63 L CA -0.324 54.185 54.840 -0.552 0.000 0.812 63 L CB 1.182 42.742 42.059 -0.832 0.000 1.223 63 L HN 0.713 nan 8.230 nan 0.000 0.421 64 D N 4.207 124.407 120.400 -0.333 0.000 2.477 64 D HA 0.487 5.003 4.640 -0.206 0.000 0.234 64 D C -0.972 175.223 176.300 -0.174 0.000 1.048 64 D CA -0.194 53.682 54.000 -0.208 0.000 0.959 64 D CB 2.865 43.612 40.800 -0.089 0.000 1.408 64 D HN 0.439 nan 8.370 nan 0.000 0.496 65 I N 0.899 121.360 120.570 -0.182 0.000 2.493 65 I HA 0.447 4.494 4.170 -0.206 0.000 0.298 65 I C -0.992 174.928 176.117 -0.328 0.000 0.998 65 I CA -0.676 60.458 61.300 -0.278 0.000 1.137 65 I CB 0.911 38.686 38.000 -0.375 0.000 1.310 65 I HN 0.219 nan 8.210 nan 0.000 0.445 66 I N 7.425 127.781 120.570 -0.356 0.000 2.389 66 I HA 0.318 4.364 4.170 -0.206 0.000 0.288 66 I C -0.732 175.150 176.117 -0.392 0.000 0.999 66 I CA -0.461 60.674 61.300 -0.275 0.000 1.129 66 I CB 1.306 39.222 38.000 -0.140 0.000 1.288 66 I HN 0.408 nan 8.210 nan 0.000 0.444 67 F N 3.439 123.384 119.950 -0.009 0.000 2.378 67 F HA 0.173 4.577 4.527 -0.206 0.000 0.319 67 F C 1.585 177.379 175.800 -0.011 0.000 1.155 67 F CA -0.325 57.671 58.000 -0.007 0.000 1.157 67 F CB 0.645 39.644 39.000 -0.002 0.000 1.252 67 F HN 0.469 nan 8.300 nan 0.000 0.550 68 E N 0.320 120.648 120.200 0.213 0.000 2.147 68 E HA -0.259 3.967 4.350 -0.206 0.000 0.199 68 E C 1.264 177.910 176.600 0.076 0.000 1.005 68 E CA 1.787 58.251 56.400 0.106 0.000 0.810 68 E CB -0.556 29.201 29.700 0.096 0.000 0.736 68 E HN 0.603 nan 8.360 nan 0.000 0.460 69 D N -1.041 119.414 120.400 0.092 0.000 2.352 69 D HA 0.065 4.582 4.640 -0.206 0.000 0.232 69 D C 1.310 177.640 176.300 0.051 0.000 1.055 69 D CA 0.707 54.742 54.000 0.059 0.000 0.891 69 D CB -0.147 40.682 40.800 0.048 0.000 0.897 69 D HN 0.243 nan 8.370 nan 0.000 0.529 70 G N 0.159 108.992 108.800 0.055 0.000 2.212 70 G HA2 -0.334 3.503 3.960 -0.206 0.000 0.266 70 G HA3 -0.334 3.503 3.960 -0.206 0.000 0.266 70 G C 0.515 175.439 174.900 0.040 0.000 0.978 70 G CA 0.577 45.691 45.100 0.024 0.000 0.632 70 G HN 0.892 nan 8.290 nan 0.000 0.537 71 S N -0.389 115.368 115.700 0.094 0.000 2.573 71 S HA 0.518 4.864 4.470 -0.206 0.000 0.277 71 S C -0.041 174.643 174.600 0.140 0.000 1.346 71 S CA 0.657 58.928 58.200 0.118 0.000 1.034 71 S CB 2.136 65.427 63.200 0.151 0.000 0.879 71 S HN 0.793 nan 8.310 nan 0.000 0.528 72 E N 0.397 120.663 120.200 0.110 0.000 2.308 72 E HA 0.452 4.678 4.350 -0.206 0.000 0.275 72 E C -1.474 175.173 176.600 0.079 0.000 0.890 72 E CA -0.862 55.573 56.400 0.058 0.000 0.754 72 E CB 1.011 30.734 29.700 0.038 0.000 1.207 72 E HN 0.582 nan 8.360 nan 0.000 0.426 73 K N 2.671 123.102 120.400 0.051 0.000 2.435 73 K HA 0.335 4.531 4.320 -0.206 0.000 0.251 73 K C -0.764 175.831 176.600 -0.008 0.000 0.954 73 K CA -1.104 55.218 56.287 0.059 0.000 0.820 73 K CB 1.747 34.329 32.500 0.137 0.000 1.292 73 K HN 0.522 nan 8.250 nan 0.000 0.436 74 L N 2.732 123.947 121.223 -0.013 0.000 2.499 74 L HA 0.034 4.250 4.340 -0.206 0.000 0.273 74 L C 0.738 177.592 176.870 -0.027 0.000 1.195 74 L CA 0.573 55.360 54.840 -0.089 0.000 0.882 74 L CB 0.066 42.078 42.059 -0.078 0.000 1.133 74 L HN 0.672 nan 8.230 nan 0.000 0.483 75 L N 5.284 126.444 121.223 -0.104 0.000 2.262 75 L HA 0.198 4.414 4.340 -0.206 0.000 0.197 75 L C -0.350 176.670 176.870 0.249 0.000 1.073 75 L CA 0.167 55.038 54.840 0.051 0.000 0.800 75 L CB -0.096 41.883 42.059 -0.132 0.000 0.987 75 L HN 0.801 nan 8.230 nan 0.000 0.470 76 Y N -4.414 115.852 120.300 -0.057 0.000 2.702 76 Y HA 0.454 4.881 4.550 -0.204 0.000 0.336 76 Y C -1.518 174.171 175.900 -0.352 0.000 1.203 76 Y CA -1.899 56.112 58.100 -0.149 0.000 1.072 76 Y CB 0.428 38.897 38.460 0.015 0.000 1.327 76 Y HN -0.175 nan 8.280 nan 0.000 0.456 77 Y N 1.552 121.947 120.300 0.157 0.000 2.334 77 Y HA 0.794 5.220 4.550 -0.207 0.000 0.328 77 Y C 0.259 176.231 175.900 0.120 0.000 1.130 77 Y CA -0.315 57.833 58.100 0.080 0.000 1.163 77 Y CB 1.996 40.438 38.460 -0.031 0.000 1.207 77 Y HN 0.867 nan 8.280 nan 0.000 0.471 78 A N 1.454 124.428 122.820 0.255 0.000 2.414 78 A HA 0.869 5.066 4.320 -0.206 0.000 0.306 78 A C -0.211 177.401 177.584 0.047 0.000 1.054 78 A CA -0.061 52.050 52.037 0.123 0.000 0.724 78 A CB 1.150 20.262 19.000 0.188 0.000 1.267 78 A HN 0.868 nan 8.150 nan 0.000 0.418 79 G N -0.152 108.640 108.800 -0.014 0.000 3.251 79 G HA2 0.614 4.450 3.960 -0.206 0.000 0.248 79 G HA3 0.614 4.450 3.960 -0.206 0.000 0.248 79 G C 0.322 175.171 174.900 -0.086 0.000 1.320 79 G CA -0.188 44.887 45.100 -0.042 0.000 0.982 79 G HN 1.377 nan 8.290 nan 0.000 0.575 80 G N -0.451 108.297 108.800 -0.088 0.000 2.305 80 G HA2 0.320 4.156 3.960 -0.206 0.000 0.243 80 G HA3 0.320 4.156 3.960 -0.206 0.000 0.243 80 G C 0.522 175.340 174.900 -0.136 0.000 1.288 80 G CA 0.766 45.791 45.100 -0.126 0.000 0.901 80 G HN 0.854 nan 8.290 nan 0.000 0.516 81 N N -0.126 118.412 118.700 -0.271 0.000 2.909 81 N HA -0.187 4.429 4.740 -0.206 0.000 0.242 81 N C 0.634 176.135 175.510 -0.014 0.000 0.975 81 N CA 1.257 54.223 53.050 -0.139 0.000 0.921 81 N CB -1.342 37.208 38.487 0.105 0.000 1.112 81 N HN 0.520 nan 8.380 nan 0.000 0.581 82 S N 0.371 115.999 115.700 -0.119 0.000 2.593 82 S HA 0.436 4.782 4.470 -0.206 0.000 0.269 82 S C 0.329 174.953 174.600 0.040 0.000 1.334 82 S CA -0.273 57.915 58.200 -0.020 0.000 1.015 82 S CB 1.467 64.648 63.200 -0.033 0.000 0.912 82 S HN 0.297 nan 8.310 nan 0.000 0.541 83 L N 2.719 124.002 121.223 0.100 0.000 2.381 83 L HA 0.582 4.799 4.340 -0.206 0.000 0.274 83 L C -1.211 175.689 176.870 0.050 0.000 0.988 83 L CA -0.228 54.683 54.840 0.118 0.000 0.824 83 L CB 1.152 43.285 42.059 0.124 0.000 1.263 83 L HN 0.591 nan 8.230 nan 0.000 0.410 84 I N 4.470 125.067 120.570 0.045 0.000 2.325 84 I HA 0.334 4.381 4.170 -0.206 0.000 0.291 84 I C 1.097 177.197 176.117 -0.028 0.000 1.019 84 I CA -0.132 61.203 61.300 0.060 0.000 1.302 84 I CB 1.465 39.454 38.000 -0.018 0.000 1.401 84 I HN 0.837 nan 8.210 nan 0.000 0.485 85 G N 5.713 114.494 108.800 -0.033 0.000 3.678 85 G HA2 0.122 3.959 3.960 -0.206 0.000 0.287 85 G HA3 0.122 3.959 3.960 -0.206 0.000 0.287 85 G C 0.595 175.548 174.900 0.088 0.000 1.280 85 G CA -0.348 44.697 45.100 -0.092 0.000 1.118 85 G HN 0.547 nan 8.290 nan 0.000 0.563 86 K N 0.883 121.295 120.400 0.021 0.000 3.001 86 K HA 0.174 4.371 4.320 -0.206 0.000 0.257 86 K C 1.107 177.683 176.600 -0.040 0.000 1.290 86 K CA -0.507 55.793 56.287 0.023 0.000 1.252 86 K CB 0.560 33.046 32.500 -0.023 0.000 1.656 86 K HN 0.173 nan 8.250 nan 0.000 0.351 87 L N 0.550 121.720 121.223 -0.089 0.000 2.291 87 L HA -0.026 4.191 4.340 -0.206 0.000 0.214 87 L C -0.284 176.221 176.870 -0.609 0.000 1.120 87 L CA 1.534 56.152 54.840 -0.371 0.000 0.799 87 L CB -0.023 41.718 42.059 -0.530 0.000 0.925 87 L HN 0.201 nan 8.230 nan 0.000 0.446 88 Y N -1.080 119.271 120.300 0.084 0.000 2.553 88 Y HA 0.519 4.944 4.550 -0.209 0.000 0.347 88 Y C -2.047 173.882 175.900 0.048 0.000 1.019 88 Y CA -2.813 55.324 58.100 0.061 0.000 1.032 88 Y CB 0.431 38.919 38.460 0.048 0.000 1.284 88 Y HN -0.161 nan 8.280 nan 0.000 0.466 89 P HA 0.023 nan 4.420 nan 0.000 0.266 89 P C 0.368 177.726 177.300 0.097 0.000 1.195 89 P CA 0.198 63.367 63.100 0.115 0.000 0.768 89 P CB 1.135 32.891 31.700 0.093 0.000 0.838 90 T N -2.580 112.012 114.554 0.063 0.000 2.975 90 T HA 0.335 4.562 4.350 -0.206 0.000 0.261 90 T C 1.276 175.990 174.700 0.024 0.000 0.984 90 T CA 0.632 62.758 62.100 0.043 0.000 0.911 90 T CB -0.293 68.597 68.868 0.036 0.000 1.127 90 T HN 0.587 nan 8.240 nan 0.000 0.514 91 G N 2.019 110.831 108.800 0.021 0.000 2.225 91 G HA2 -0.244 3.593 3.960 -0.206 0.000 0.254 91 G HA3 -0.244 3.593 3.960 -0.206 0.000 0.254 91 G C -0.079 174.819 174.900 -0.003 0.000 0.988 91 G CA -0.059 45.049 45.100 0.014 0.000 0.625 91 G HN 0.629 nan 8.290 nan 0.000 0.527 92 N N 0.918 119.606 118.700 -0.021 0.000 2.518 92 N HA 0.348 4.964 4.740 -0.206 0.000 0.283 92 N C -0.388 175.078 175.510 -0.073 0.000 1.119 92 N CA -0.418 52.593 53.050 -0.065 0.000 0.983 92 N CB 0.943 39.374 38.487 -0.092 0.000 1.139 92 N HN 0.268 nan 8.380 nan 0.000 0.465 93 N N 2.555 121.188 118.700 -0.111 0.000 2.415 93 N HA 0.154 4.770 4.740 -0.206 0.000 0.246 93 N C -0.949 174.492 175.510 -0.115 0.000 1.078 93 N CA -0.199 52.795 53.050 -0.093 0.000 0.942 93 N CB 0.110 38.542 38.487 -0.092 0.000 1.140 93 N HN 0.357 nan 8.380 nan 0.000 0.501 94 I N 3.481 124.009 120.570 -0.070 0.000 2.460 94 I HA 0.273 4.319 4.170 -0.206 0.000 0.298 94 I C -0.414 175.718 176.117 0.025 0.000 0.989 94 I CA -0.869 60.389 61.300 -0.070 0.000 1.173 94 I CB 0.956 38.897 38.000 -0.098 0.000 1.338 94 I HN 0.478 nan 8.210 nan 0.000 0.456 95 Y N 4.437 124.646 120.300 -0.152 0.000 2.346 95 Y HA 0.710 5.137 4.550 -0.206 0.000 0.332 95 Y C -0.934 174.868 175.900 -0.163 0.000 0.985 95 Y CA -0.740 57.283 58.100 -0.129 0.000 1.112 95 Y CB 1.656 40.049 38.460 -0.112 0.000 1.170 95 Y HN 0.663 nan 8.280 nan 0.000 0.447 96 A N 4.138 126.664 122.820 -0.489 0.000 2.343 96 A HA 0.670 4.866 4.320 -0.206 0.000 0.308 96 A C -0.712 176.512 177.584 -0.599 0.000 1.092 96 A CA -0.473 51.245 52.037 -0.532 0.000 0.751 96 A CB 0.951 19.736 19.000 -0.358 0.000 1.203 96 A HN 0.745 nan 8.150 nan 0.000 0.452 97 T N -0.209 114.005 114.554 -0.566 0.000 2.856 97 T HA 0.717 4.943 4.350 -0.206 0.000 0.283 97 T C 0.077 174.651 174.700 -0.210 0.000 1.008 97 T CA -0.051 61.822 62.100 -0.378 0.000 0.997 97 T CB 1.607 70.265 68.868 -0.350 0.000 0.992 97 T HN 1.601 nan 8.240 nan 0.000 0.454 98 A N 3.160 125.897 122.820 -0.138 0.000 2.444 98 A HA 0.478 4.674 4.320 -0.206 0.000 0.273 98 A C 1.326 178.902 177.584 -0.013 0.000 1.136 98 A CA -0.675 51.333 52.037 -0.048 0.000 0.799 98 A CB -0.154 18.867 19.000 0.034 0.000 1.081 98 A HN 0.920 nan 8.150 nan 0.000 0.509 99 M N 1.266 120.865 119.600 -0.001 0.000 2.506 99 M HA 0.087 4.443 4.480 -0.206 0.000 0.260 99 M C 0.888 177.197 176.300 0.016 0.000 1.104 99 M CA 1.500 56.810 55.300 0.016 0.000 1.112 99 M CB -1.379 31.241 32.600 0.035 0.000 1.401 99 M HN 0.941 nan 8.290 nan 0.000 0.473 100 E N -1.841 118.371 120.200 0.020 0.000 2.454 100 E HA 0.421 4.647 4.350 -0.206 0.000 0.279 100 E C -3.135 173.488 176.600 0.038 0.000 1.029 100 E CA -2.357 54.056 56.400 0.022 0.000 0.831 100 E CB 0.918 30.624 29.700 0.010 0.000 1.405 100 E HN -0.030 nan 8.360 nan 0.000 0.463 101 P HA 0.053 nan 4.420 nan 0.000 0.261 101 P C -1.005 176.330 177.300 0.058 0.000 1.183 101 P CA 0.560 63.690 63.100 0.051 0.000 0.761 101 P CB 0.363 32.082 31.700 0.031 0.000 0.785 102 T N 3.990 118.605 114.554 0.102 0.000 2.879 102 T HA 0.391 4.617 4.350 -0.206 0.000 0.290 102 T C -0.372 174.424 174.700 0.160 0.000 0.993 102 T CA -0.689 61.480 62.100 0.114 0.000 0.975 102 T CB 1.234 70.174 68.868 0.119 0.000 0.981 102 T HN 0.229 nan 8.240 nan 0.000 0.439 103 R N 2.462 123.023 120.500 0.103 0.000 2.265 103 R HA 0.620 4.836 4.340 -0.206 0.000 0.319 103 R C 0.049 176.429 176.300 0.132 0.000 1.006 103 R CA -0.386 55.778 56.100 0.107 0.000 0.880 103 R CB 0.550 30.885 30.300 0.058 0.000 1.077 103 R HN 0.772 nan 8.270 nan 0.000 0.454 104 T N 0.178 114.873 114.554 0.234 0.000 2.932 104 T HA 0.452 4.678 4.350 -0.206 0.000 0.289 104 T C -0.781 174.096 174.700 0.294 0.000 1.039 104 T CA -0.808 61.458 62.100 0.277 0.000 1.024 104 T CB 1.643 70.801 68.868 0.484 0.000 1.090 104 T HN 0.611 nan 8.240 nan 0.000 0.496 105 C N 3.122 122.587 119.300 0.276 0.000 2.346 105 C HA 0.720 5.057 4.460 -0.206 0.000 0.326 105 C C -1.422 173.590 174.990 0.037 0.000 1.224 105 C CA -0.903 58.191 59.018 0.128 0.000 1.408 105 C CB -0.886 26.868 27.740 0.024 0.000 2.089 105 C HN 0.862 nan 8.230 nan 0.000 0.456 106 W N 5.554 126.711 121.300 -0.239 0.000 2.335 106 W HA 0.523 5.061 4.660 -0.205 0.000 0.307 106 W C -0.513 175.822 176.519 -0.306 0.000 1.117 106 W CA -0.672 56.587 57.345 -0.143 0.000 1.228 106 W CB 0.264 29.701 29.460 -0.039 0.000 1.240 106 W HN 0.550 nan 8.180 nan 0.000 0.468 107 F N 3.343 123.381 119.950 0.146 0.000 2.347 107 F HA 0.266 4.674 4.527 -0.199 0.000 0.366 107 F C 1.071 176.879 175.800 0.014 0.000 1.107 107 F CA -0.967 57.061 58.000 0.046 0.000 1.058 107 F CB 0.659 39.639 39.000 -0.034 0.000 1.236 107 F HN 0.225 nan 8.300 nan 0.000 0.456 108 S N 1.206 117.010 115.700 0.174 0.000 2.587 108 S HA 0.001 4.347 4.470 -0.206 0.000 0.260 108 S C 1.344 175.971 174.600 0.045 0.000 1.353 108 S CA -0.345 57.911 58.200 0.092 0.000 0.995 108 S CB 0.916 64.163 63.200 0.077 0.000 0.912 108 S HN 0.812 nan 8.310 nan 0.000 0.568 109 E N 0.697 120.902 120.200 0.009 0.000 2.077 109 E HA -0.215 4.011 4.350 -0.206 0.000 0.193 109 E C 1.993 178.593 176.600 0.000 0.000 0.989 109 E CA 1.349 57.754 56.400 0.007 0.000 0.800 109 E CB -0.177 29.560 29.700 0.061 0.000 0.746 109 E HN 0.769 nan 8.360 nan 0.000 0.452 110 K N 0.032 120.442 120.400 0.017 0.000 2.097 110 K HA -0.091 4.105 4.320 -0.206 0.000 0.205 110 K C 2.204 178.790 176.600 -0.024 0.000 1.050 110 K CA 1.474 57.763 56.287 0.003 0.000 0.938 110 K CB 0.024 32.536 32.500 0.019 0.000 0.718 110 K HN -0.022 nan 8.250 nan 0.000 0.442 111 S N 1.282 116.987 115.700 0.007 0.000 2.359 111 S HA -0.161 4.185 4.470 -0.206 0.000 0.224 111 S C 1.818 176.361 174.600 -0.095 0.000 1.035 111 S CA 1.336 59.558 58.200 0.037 0.000 1.018 111 S CB -0.295 63.014 63.200 0.182 0.000 0.876 111 S HN 0.262 nan 8.310 nan 0.000 0.448 112 L N 0.880 121.974 121.223 -0.214 0.000 2.046 112 L HA -0.116 4.101 4.340 -0.206 0.000 0.208 112 L C 2.747 179.068 176.870 -0.915 0.000 1.077 112 L CA 1.219 55.638 54.840 -0.703 0.000 0.747 112 L CB -0.423 41.289 42.059 -0.579 0.000 0.896 112 L HN 0.244 nan 8.230 nan 0.000 0.432 113 R N -0.644 119.614 120.500 -0.404 0.000 2.096 113 R HA -0.178 4.038 4.340 -0.206 0.000 0.240 113 R C 2.227 178.408 176.300 -0.199 0.000 1.139 113 R CA 2.072 58.053 56.100 -0.198 0.000 0.952 113 R CB -0.837 29.435 30.300 -0.047 0.000 0.854 113 R HN 0.365 nan 8.270 nan 0.000 0.436 114 T N 0.695 115.141 114.554 -0.180 0.000 2.720 114 T HA -0.121 4.105 4.350 -0.206 0.000 0.268 114 T C 2.030 176.616 174.700 -0.189 0.000 1.037 114 T CA 1.493 63.520 62.100 -0.123 0.000 1.144 114 T CB -0.268 68.566 68.868 -0.058 0.000 0.864 114 T HN 0.007 nan 8.240 nan 0.000 0.444 115 V N 1.172 120.875 119.914 -0.352 0.000 2.255 115 V HA -0.158 3.838 4.120 -0.206 0.000 0.247 115 V C 2.245 178.121 176.094 -0.363 0.000 1.051 115 V CA 1.725 63.723 62.300 -0.504 0.000 1.018 115 V CB -0.850 30.540 31.823 -0.722 0.000 0.641 115 V HN 0.376 nan 8.190 nan 0.000 0.445 116 F N 0.579 120.374 119.950 -0.258 0.000 2.293 116 F HA -0.032 4.383 4.527 -0.187 0.000 0.300 116 F C 2.472 178.181 175.800 -0.153 0.000 1.086 116 F CA 0.833 58.700 58.000 -0.222 0.000 1.375 116 F CB -0.995 37.887 39.000 -0.198 0.000 1.045 116 F HN 0.081 nan 8.300 nan 0.000 0.516 117 R N -0.782 119.734 120.500 0.025 0.000 2.189 117 R HA -0.028 4.189 4.340 -0.206 0.000 0.218 117 R C 1.718 178.013 176.300 -0.008 0.000 1.074 117 R CA 1.489 57.595 56.100 0.011 0.000 0.991 117 R CB -0.469 29.831 30.300 0.001 0.000 0.883 117 R HN 0.187 nan 8.270 nan 0.000 0.457 118 T N -0.910 113.614 114.554 -0.050 0.000 3.039 118 T HA 0.009 4.235 4.350 -0.206 0.000 0.250 118 T C -0.023 174.651 174.700 -0.044 0.000 1.052 118 T CA 0.455 62.535 62.100 -0.035 0.000 1.125 118 T CB 0.335 69.190 68.868 -0.022 0.000 0.908 118 T HN 0.009 nan 8.240 nan 0.000 0.473 119 D N 0.784 121.113 120.400 -0.118 0.000 2.323 119 D HA 0.165 4.682 4.640 -0.206 0.000 0.242 119 D C 0.525 176.801 176.300 -0.039 0.000 1.347 119 D CA -0.276 53.671 54.000 -0.089 0.000 0.988 119 D CB 1.278 41.947 40.800 -0.219 0.000 1.314 119 D HN 0.128 nan 8.370 nan 0.000 0.564 120 E N 2.091 122.291 120.200 0.001 0.000 2.153 120 E HA -0.194 4.032 4.350 -0.206 0.000 0.194 120 E C 0.505 177.104 176.600 -0.002 0.000 0.988 120 E CA 1.038 57.431 56.400 -0.012 0.000 0.811 120 E CB 0.356 30.084 29.700 0.046 0.000 0.746 120 E HN 0.370 nan 8.360 nan 0.000 0.466 121 D N 0.277 120.715 120.400 0.063 0.000 2.190 121 D HA -0.197 4.320 4.640 -0.206 0.000 0.200 121 D C 1.786 178.110 176.300 0.040 0.000 0.992 121 D CA 0.911 54.982 54.000 0.118 0.000 0.854 121 D CB -0.122 40.730 40.800 0.087 0.000 0.936 121 D HN 0.306 nan 8.370 nan 0.000 0.462 122 M N 0.041 119.615 119.600 -0.044 0.000 2.202 122 M HA -0.096 4.261 4.480 -0.206 0.000 0.262 122 M C 2.303 178.418 176.300 -0.308 0.000 1.063 122 M CA 0.673 55.926 55.300 -0.077 0.000 1.097 122 M CB -0.724 31.865 32.600 -0.017 0.000 1.382 122 M HN 0.106 nan 8.290 nan 0.000 0.413 123 I N -0.436 119.693 120.570 -0.735 0.000 2.151 123 I HA -0.332 3.714 4.170 -0.206 0.000 0.243 123 I C 2.132 177.482 176.117 -1.279 0.000 1.080 123 I CA 1.635 62.086 61.300 -1.415 0.000 1.339 123 I CB -0.520 36.449 38.000 -1.719 0.000 1.039 123 I HN 0.098 nan 8.210 nan 0.000 0.409 124 F N 0.515 120.105 119.950 -0.599 0.000 2.259 124 F HA -0.111 4.415 4.527 -0.002 0.000 0.298 124 F C 2.576 178.272 175.800 -0.174 0.000 1.088 124 F CA 0.740 58.530 58.000 -0.351 0.000 1.358 124 F CB -0.414 38.491 39.000 -0.158 0.000 1.040 124 F HN -0.018 nan 8.300 nan 0.000 0.505 125 E N 0.707 120.912 120.200 0.008 0.000 2.077 125 E HA -0.169 4.057 4.350 -0.206 0.000 0.193 125 E C 2.402 179.000 176.600 -0.004 0.000 0.989 125 E CA 1.146 57.588 56.400 0.069 0.000 0.800 125 E CB -0.587 29.195 29.700 0.136 0.000 0.746 125 E HN 0.443 nan 8.360 nan 0.000 0.452 126 I N 0.435 120.953 120.570 -0.087 0.000 2.226 126 I HA -0.255 3.791 4.170 -0.206 0.000 0.245 126 I C 2.172 178.348 176.117 0.098 0.000 1.100 126 I CA 0.865 62.128 61.300 -0.061 0.000 1.374 126 I CB -0.329 37.627 38.000 -0.074 0.000 1.057 126 I HN -0.033 nan 8.210 nan 0.000 0.413 127 F N 1.616 121.537 119.950 -0.049 0.000 2.126 127 F HA -0.199 4.192 4.527 -0.226 0.000 0.299 127 F C 2.460 178.199 175.800 -0.101 0.000 1.096 127 F CA 1.269 59.262 58.000 -0.011 0.000 1.255 127 F CB -1.105 37.860 39.000 -0.059 0.000 0.997 127 F HN 0.000 nan 8.300 nan 0.000 0.479 128 K N -0.070 120.289 120.400 -0.067 0.000 2.097 128 K HA -0.194 4.003 4.320 -0.206 0.000 0.206 128 K C 2.034 178.307 176.600 -0.545 0.000 1.049 128 K CA 1.266 57.255 56.287 -0.497 0.000 0.933 128 K CB -0.363 31.489 32.500 -1.079 0.000 0.717 128 K HN 0.235 nan 8.250 nan 0.000 0.442 129 N N 0.402 118.910 118.700 -0.319 0.000 2.106 129 N HA -0.170 4.446 4.740 -0.206 0.000 0.188 129 N C 1.741 177.180 175.510 -0.118 0.000 1.029 129 N CA 1.401 54.378 53.050 -0.122 0.000 0.848 129 N CB -0.090 38.371 38.487 -0.044 0.000 1.007 129 N HN 0.262 nan 8.380 nan 0.000 0.423 130 Y N 0.734 120.996 120.300 -0.064 0.000 2.145 130 Y HA -0.197 4.226 4.550 -0.211 0.000 0.286 130 Y C 2.456 178.284 175.900 -0.119 0.000 1.145 130 Y CA 0.754 58.817 58.100 -0.061 0.000 1.148 130 Y CB -0.232 38.224 38.460 -0.006 0.000 0.981 130 Y HN 0.107 nan 8.280 nan 0.000 0.507 131 L N -0.241 121.007 121.223 0.042 0.000 2.046 131 L HA -0.206 4.011 4.340 -0.206 0.000 0.208 131 L C 2.159 178.956 176.870 -0.121 0.000 1.077 131 L CA 2.137 56.939 54.840 -0.064 0.000 0.747 131 L CB -1.106 40.890 42.059 -0.104 0.000 0.896 131 L HN 0.125 nan 8.230 nan 0.000 0.432 132 T N -0.246 114.207 114.554 -0.169 0.000 2.684 132 T HA -0.230 3.996 4.350 -0.206 0.000 0.267 132 T C 1.856 176.370 174.700 -0.311 0.000 1.036 132 T CA 2.014 64.002 62.100 -0.186 0.000 1.148 132 T CB -0.184 68.637 68.868 -0.078 0.000 0.863 132 T HN 0.383 nan 8.240 nan 0.000 0.436 133 K N 0.521 120.662 120.400 -0.431 0.000 2.002 133 K HA -0.057 4.140 4.320 -0.206 0.000 0.209 133 K C 2.389 178.954 176.600 -0.058 0.000 1.048 133 K CA 1.140 57.130 56.287 -0.496 0.000 0.930 133 K CB -0.652 31.674 32.500 -0.290 0.000 0.714 133 K HN 0.125 nan 8.250 nan 0.000 0.438 134 V N 1.677 121.599 119.914 0.012 0.000 2.252 134 V HA -0.325 3.671 4.120 -0.206 0.000 0.249 134 V C 2.420 178.526 176.094 0.021 0.000 1.056 134 V CA 2.220 64.554 62.300 0.056 0.000 1.022 134 V CB -0.919 30.909 31.823 0.009 0.000 0.641 134 V HN 0.424 nan 8.190 nan 0.000 0.445 135 A N -1.210 121.587 122.820 -0.038 0.000 1.933 135 A HA -0.260 3.936 4.320 -0.206 0.000 0.218 135 A C 2.154 179.708 177.584 -0.050 0.000 1.175 135 A CA 2.137 54.145 52.037 -0.049 0.000 0.628 135 A CB -0.733 18.219 19.000 -0.080 0.000 0.814 135 A HN 0.667 nan 8.150 nan 0.000 0.444 136 Y N -0.839 119.357 120.300 -0.173 0.000 2.109 136 Y HA -0.252 4.174 4.550 -0.207 0.000 0.285 136 Y C 2.215 177.998 175.900 -0.194 0.000 1.131 136 Y CA 2.041 60.014 58.100 -0.212 0.000 1.121 136 Y CB -0.608 37.643 38.460 -0.349 0.000 0.987 136 Y HN 0.377 nan 8.280 nan 0.000 0.495 137 Y N -0.387 119.945 120.300 0.053 0.000 2.200 137 Y HA -0.136 4.290 4.550 -0.207 0.000 0.290 137 Y C 2.660 178.531 175.900 -0.048 0.000 1.137 137 Y CA 0.957 59.073 58.100 0.027 0.000 1.163 137 Y CB -0.802 37.745 38.460 0.146 0.000 0.988 137 Y HN 0.239 nan 8.280 nan 0.000 0.518 138 A N 0.442 123.310 122.820 0.081 0.000 1.902 138 A HA -0.224 3.972 4.320 -0.206 0.000 0.217 138 A C 2.240 179.811 177.584 -0.022 0.000 1.181 138 A CA 1.763 53.818 52.037 0.030 0.000 0.623 138 A CB -0.722 18.290 19.000 0.019 0.000 0.818 138 A HN 0.425 nan 8.150 nan 0.000 0.443 139 R N -0.904 119.550 120.500 -0.077 0.000 2.091 139 R HA -0.234 3.982 4.340 -0.206 0.000 0.238 139 R C 2.403 178.642 176.300 -0.103 0.000 1.136 139 R CA 2.015 58.062 56.100 -0.088 0.000 0.959 139 R CB -0.249 29.975 30.300 -0.127 0.000 0.856 139 R HN 0.548 nan 8.270 nan 0.000 0.437 140 Q N 0.173 119.855 119.800 -0.197 0.000 2.084 140 Q HA -0.100 4.116 4.340 -0.206 0.000 0.202 140 Q C 1.959 177.944 176.000 -0.025 0.000 0.978 140 Q CA 1.911 57.616 55.803 -0.164 0.000 0.844 140 Q CB -0.210 28.366 28.738 -0.270 0.000 0.898 140 Q HN 0.232 nan 8.270 nan 0.000 0.426 141 V N 0.763 120.683 119.914 0.010 0.000 2.255 141 V HA -0.327 3.669 4.120 -0.206 0.000 0.247 141 V C 2.297 178.399 176.094 0.014 0.000 1.051 141 V CA 2.029 64.347 62.300 0.031 0.000 1.018 141 V CB -1.397 30.451 31.823 0.041 0.000 0.641 141 V HN 0.533 nan 8.190 nan 0.000 0.445 142 A N -0.880 121.942 122.820 0.004 0.000 1.902 142 A HA -0.271 3.925 4.320 -0.206 0.000 0.217 142 A C 2.319 179.909 177.584 0.010 0.000 1.181 142 A CA 1.990 54.026 52.037 -0.001 0.000 0.623 142 A CB -0.543 18.457 19.000 -0.000 0.000 0.818 142 A HN 0.606 nan 8.150 nan 0.000 0.443 143 E N -0.577 119.652 120.200 0.049 0.000 2.051 143 E HA -0.193 4.033 4.350 -0.206 0.000 0.192 143 E C 2.061 178.735 176.600 0.122 0.000 0.991 143 E CA 1.421 57.910 56.400 0.148 0.000 0.799 143 E CB -0.199 29.579 29.700 0.130 0.000 0.748 143 E HN 0.676 nan 8.360 nan 0.000 0.449 144 M N 0.583 120.220 119.600 0.063 0.000 2.213 144 M HA -0.146 4.210 4.480 -0.206 0.000 0.263 144 M C 1.413 177.719 176.300 0.010 0.000 1.062 144 M CA 0.980 56.308 55.300 0.047 0.000 1.105 144 M CB -0.089 32.536 32.600 0.041 0.000 1.385 144 M HN -0.021 nan 8.290 nan 0.000 0.417 145 N N -0.636 118.055 118.700 -0.014 0.000 2.461 145 N HA 0.018 4.634 4.740 -0.206 0.000 0.188 145 N C 1.005 176.451 175.510 -0.107 0.000 1.134 145 N CA 0.850 53.871 53.050 -0.048 0.000 0.878 145 N CB 0.170 38.633 38.487 -0.039 0.000 0.972 145 N HN 0.323 nan 8.380 nan 0.000 0.456 146 T N -1.453 112.996 114.554 -0.174 0.000 3.058 146 T HA 0.190 4.417 4.350 -0.206 0.000 0.247 146 T C -0.269 174.114 174.700 -0.529 0.000 0.987 146 T CA 0.359 62.203 62.100 -0.427 0.000 1.062 146 T CB 0.427 68.900 68.868 -0.659 0.000 1.048 146 T HN -0.023 nan 8.240 nan 0.000 0.468 147 Y N 1.689 121.979 120.300 -0.018 0.000 2.446 147 Y HA 0.474 4.900 4.550 -0.207 0.000 0.345 147 Y C 0.262 176.151 175.900 -0.018 0.000 0.984 147 Y CA -1.699 56.390 58.100 -0.019 0.000 1.058 147 Y CB 0.794 39.243 38.460 -0.019 0.000 1.220 147 Y HN 0.008 nan 8.280 nan 0.000 0.455 148 N N 3.603 122.389 118.700 0.142 0.000 2.371 148 N HA 0.040 4.656 4.740 -0.206 0.000 0.243 148 N C -1.834 173.714 175.510 0.063 0.000 1.287 148 N CA -0.921 52.171 53.050 0.070 0.000 0.911 148 N CB 0.468 38.982 38.487 0.045 0.000 1.142 148 N HN 0.376 nan 8.380 nan 0.000 0.451 149 P HA -0.264 nan 4.420 nan 0.000 0.214 149 P C 1.365 178.676 177.300 0.020 0.000 1.169 149 P CA 1.974 65.086 63.100 0.021 0.000 0.908 149 P CB -0.073 31.627 31.700 -0.000 0.000 0.791 150 T N -2.811 111.755 114.554 0.021 0.000 2.746 150 T HA -0.138 4.089 4.350 -0.206 0.000 0.267 150 T C 1.801 176.509 174.700 0.014 0.000 1.039 150 T CA 1.148 63.262 62.100 0.022 0.000 1.142 150 T CB -1.228 67.657 68.868 0.027 0.000 0.866 150 T HN -0.134 nan 8.240 nan 0.000 0.444 151 I N 2.203 122.784 120.570 0.017 0.000 2.264 151 I HA -0.124 3.922 4.170 -0.206 0.000 0.248 151 I C 2.796 178.878 176.117 -0.057 0.000 1.111 151 I CA 1.370 62.663 61.300 -0.012 0.000 1.382 151 I CB -1.074 36.949 38.000 0.037 0.000 1.060 151 I HN 0.362 nan 8.210 nan 0.000 0.418 152 R N 0.462 120.950 120.500 -0.020 0.000 2.096 152 R HA -0.107 4.110 4.340 -0.206 0.000 0.235 152 R C 2.337 178.581 176.300 -0.094 0.000 1.127 152 R CA 1.184 57.256 56.100 -0.046 0.000 0.968 152 R CB -0.313 29.990 30.300 0.005 0.000 0.861 152 R HN 0.336 nan 8.270 nan 0.000 0.440 153 I N 0.959 121.471 120.570 -0.097 0.000 2.226 153 I HA -0.283 3.764 4.170 -0.206 0.000 0.245 153 I C 2.252 178.226 176.117 -0.239 0.000 1.100 153 I CA 1.332 62.504 61.300 -0.214 0.000 1.374 153 I CB -0.266 37.662 38.000 -0.119 0.000 1.057 153 I HN 0.127 nan 8.210 nan 0.000 0.413 154 L N 0.039 121.235 121.223 -0.045 0.000 2.056 154 L HA -0.160 4.056 4.340 -0.206 0.000 0.207 154 L C 2.755 179.665 176.870 0.066 0.000 1.078 154 L CA 1.276 56.164 54.840 0.081 0.000 0.749 154 L CB -0.613 41.483 42.059 0.062 0.000 0.901 154 L HN 0.160 nan 8.230 nan 0.000 0.433 155 R N -0.155 120.327 120.500 -0.031 0.000 2.091 155 R HA -0.201 4.016 4.340 -0.206 0.000 0.238 155 R C 2.234 178.545 176.300 0.019 0.000 1.136 155 R CA 1.351 57.438 56.100 -0.022 0.000 0.959 155 R CB -0.506 29.703 30.300 -0.152 0.000 0.856 155 R HN 0.172 nan 8.270 nan 0.000 0.437 156 L N 0.305 121.480 121.223 -0.081 0.000 2.012 156 L HA -0.147 4.069 4.340 -0.206 0.000 0.210 156 L C 1.819 178.675 176.870 -0.023 0.000 1.073 156 L CA 1.771 56.545 54.840 -0.111 0.000 0.748 156 L CB -0.509 41.398 42.059 -0.253 0.000 0.891 156 L HN 0.084 nan 8.230 nan 0.000 0.431 157 F N -2.168 117.804 119.950 0.036 0.000 2.186 157 F HA -0.247 4.156 4.527 -0.206 0.000 0.299 157 F C 2.385 178.184 175.800 -0.000 0.000 1.090 157 F CA 1.197 59.207 58.000 0.017 0.000 1.307 157 F CB -0.534 38.483 39.000 0.028 0.000 1.019 157 F HN 0.200 nan 8.300 nan 0.000 0.489 158 Y N 1.570 121.949 120.300 0.131 0.000 2.114 158 Y HA -0.249 4.178 4.550 -0.206 0.000 0.284 158 Y C 2.185 178.084 175.900 -0.001 0.000 1.143 158 Y CA 1.831 59.946 58.100 0.025 0.000 1.135 158 Y CB -0.673 37.782 38.460 -0.008 0.000 0.980 158 Y HN 0.074 nan 8.280 nan 0.000 0.499 159 E N 0.147 120.266 120.200 -0.135 0.000 2.085 159 E HA -0.221 4.005 4.350 -0.206 0.000 0.194 159 E C 2.277 178.790 176.600 -0.144 0.000 0.994 159 E CA 1.619 57.920 56.400 -0.165 0.000 0.801 159 E CB -0.352 29.343 29.700 -0.009 0.000 0.743 159 E HN 0.486 nan 8.360 nan 0.000 0.453 160 L N 0.260 121.451 121.223 -0.054 0.000 2.046 160 L HA -0.220 3.996 4.340 -0.206 0.000 0.208 160 L C 2.707 179.530 176.870 -0.078 0.000 1.077 160 L CA 0.788 55.615 54.840 -0.020 0.000 0.747 160 L CB -0.347 41.752 42.059 0.066 0.000 0.896 160 L HN 0.368 nan 8.230 nan 0.000 0.432 161 C N -0.429 118.787 119.300 -0.139 0.000 2.440 161 C HA -0.123 4.213 4.460 -0.206 0.000 0.278 161 C C 3.345 178.173 174.990 -0.269 0.000 1.295 161 C CA 1.118 60.015 59.018 -0.202 0.000 1.738 161 C CB -0.671 26.900 27.740 -0.281 0.000 1.987 161 C HN 0.707 nan 8.230 nan 0.000 0.492 162 S N 0.857 116.319 115.700 -0.397 0.000 2.383 162 S HA -0.123 4.223 4.470 -0.206 0.000 0.227 162 S C 1.794 176.283 174.600 -0.185 0.000 1.026 162 S CA 1.850 59.829 58.200 -0.368 0.000 0.981 162 S CB -0.715 62.114 63.200 -0.618 0.000 0.818 162 S HN 0.823 nan 8.310 nan 0.000 0.472 163 S N 0.338 115.951 115.700 -0.145 0.000 2.421 163 S HA 0.177 4.523 4.470 -0.206 0.000 0.224 163 S C 1.858 176.429 174.600 -0.048 0.000 1.035 163 S CA 0.265 58.417 58.200 -0.080 0.000 0.953 163 S CB -0.307 62.865 63.200 -0.048 0.000 0.810 163 S HN 0.572 nan 8.310 nan 0.000 0.497 164 Q N 0.312 120.088 119.800 -0.040 0.000 2.179 164 Q HA 0.306 4.522 4.340 -0.206 0.000 0.244 164 Q C 0.687 176.690 176.000 0.006 0.000 0.808 164 Q CA -0.067 55.728 55.803 -0.014 0.000 0.955 164 Q CB 1.006 29.738 28.738 -0.009 0.000 1.141 164 Q HN 0.626 nan 8.270 nan 0.000 0.485 165 G N 1.447 110.255 108.800 0.013 0.000 2.432 165 G HA2 0.089 3.925 3.960 -0.206 0.000 0.239 165 G HA3 0.089 3.925 3.960 -0.206 0.000 0.239 165 G C -0.644 174.342 174.900 0.144 0.000 1.291 165 G CA -0.005 45.151 45.100 0.093 0.000 0.863 165 G HN 0.012 nan 8.290 nan 0.000 0.560 166 K N 1.544 122.009 120.400 0.107 0.000 2.339 166 K HA 0.269 4.466 4.320 -0.206 0.000 0.264 166 K C 0.070 176.629 176.600 -0.068 0.000 0.986 166 K CA -0.617 55.684 56.287 0.024 0.000 0.866 166 K CB 2.202 34.697 32.500 -0.008 0.000 1.103 166 K HN 0.505 nan 8.250 nan 0.000 0.441 167 R N 2.981 123.380 120.500 -0.167 0.000 2.221 167 R HA 0.311 4.527 4.340 -0.206 0.000 0.327 167 R C -1.126 175.003 176.300 -0.284 0.000 1.033 167 R CA -0.425 55.398 56.100 -0.462 0.000 0.887 167 R CB 0.767 30.729 30.300 -0.564 0.000 1.057 167 R HN 0.325 nan 8.270 nan 0.000 0.455 168 V N 5.653 125.398 119.914 -0.281 0.000 2.409 168 V HA 0.430 4.426 4.120 -0.206 0.000 0.290 168 V C 0.936 176.932 176.094 -0.165 0.000 1.017 168 V CA 0.183 62.382 62.300 -0.168 0.000 0.841 168 V CB 0.855 32.614 31.823 -0.105 0.000 1.003 168 V HN 1.171 nan 8.190 nan 0.000 0.426 169 G N 4.940 113.661 108.800 -0.131 0.000 2.591 169 G HA2 -0.268 3.568 3.960 -0.206 0.000 0.298 169 G HA3 -0.268 3.568 3.960 -0.206 0.000 0.298 169 G C 0.301 175.116 174.900 -0.141 0.000 1.195 169 G CA 0.665 45.707 45.100 -0.097 0.000 0.989 169 G HN 0.626 nan 8.290 nan 0.000 0.551 170 D N 1.447 121.798 120.400 -0.082 0.000 2.368 170 D HA 0.305 4.822 4.640 -0.206 0.000 0.218 170 D C 0.619 176.902 176.300 -0.028 0.000 1.112 170 D CA 0.824 54.799 54.000 -0.042 0.000 0.834 170 D CB 0.313 41.149 40.800 0.059 0.000 0.953 170 D HN 0.330 nan 8.370 nan 0.000 0.505 171 T N 0.466 114.933 114.554 -0.145 0.000 2.794 171 T HA 0.385 4.612 4.350 -0.206 0.000 0.280 171 T C -0.559 173.973 174.700 -0.281 0.000 0.987 171 T CA -0.429 61.617 62.100 -0.089 0.000 0.993 171 T CB 1.071 69.927 68.868 -0.020 0.000 0.939 171 T HN -0.135 nan 8.240 nan 0.000 0.449 172 Y N 1.340 121.562 120.300 -0.129 0.000 2.364 172 Y HA 0.472 4.898 4.550 -0.206 0.000 0.340 172 Y C 0.435 176.244 175.900 -0.151 0.000 0.975 172 Y CA -1.250 56.783 58.100 -0.112 0.000 1.089 172 Y CB 1.401 39.807 38.460 -0.090 0.000 1.192 172 Y HN 0.604 nan 8.280 nan 0.000 0.454 173 E N 3.913 124.128 120.200 0.024 0.000 2.151 173 E HA 0.511 4.738 4.350 -0.206 0.000 0.275 173 E C -1.420 175.182 176.600 0.003 0.000 0.936 173 E CA -0.591 55.794 56.400 -0.024 0.000 0.777 173 E CB 0.817 30.492 29.700 -0.042 0.000 1.108 173 E HN 0.670 nan 8.360 nan 0.000 0.401 174 I N 4.345 124.906 120.570 -0.015 0.000 2.291 174 I HA 0.124 4.170 4.170 -0.206 0.000 0.290 174 I C -0.046 176.064 176.117 -0.011 0.000 1.050 174 I CA -0.375 60.922 61.300 -0.006 0.000 1.245 174 I CB 1.406 39.407 38.000 0.003 0.000 1.405 174 I HN 0.453 nan 8.210 nan 0.000 0.478 175 T N 8.722 123.270 114.554 -0.011 0.000 3.455 175 T HA 0.473 4.699 4.350 -0.206 0.000 0.286 175 T C -0.101 174.590 174.700 -0.015 0.000 1.157 175 T CA -0.203 61.888 62.100 -0.015 0.000 1.090 175 T CB -0.554 68.304 68.868 -0.017 0.000 1.112 175 T HN 0.601 nan 8.240 nan 0.000 0.779 176 M N 1.102 120.695 119.600 -0.012 0.000 2.471 176 M HA 0.572 4.929 4.480 -0.206 0.000 0.284 176 M C -3.258 173.036 176.300 -0.011 0.000 1.203 176 M CA -2.355 52.936 55.300 -0.015 0.000 0.915 176 M CB 2.508 35.102 32.600 -0.011 0.000 1.734 176 M HN -0.158 nan 8.290 nan 0.000 0.485 177 P HA 0.347 nan 4.420 nan 0.000 0.288 177 P C -1.497 175.790 177.300 -0.022 0.000 1.363 177 P CA -0.125 62.962 63.100 -0.021 0.000 0.837 177 P CB 0.884 32.561 31.700 -0.037 0.000 0.981 178 L N 4.154 125.387 121.223 0.016 0.000 2.384 178 L HA 0.305 4.521 4.340 -0.206 0.000 0.261 178 L C 0.346 177.252 176.870 0.060 0.000 1.024 178 L CA -0.378 54.483 54.840 0.036 0.000 0.899 178 L CB 0.688 42.799 42.059 0.085 0.000 1.243 178 L HN 0.321 nan 8.230 nan 0.000 0.449 179 S N 2.291 118.012 115.700 0.034 0.000 2.573 179 S HA 0.069 4.415 4.470 -0.206 0.000 0.277 179 S C 0.937 175.587 174.600 0.084 0.000 1.346 179 S CA -0.136 58.093 58.200 0.048 0.000 1.034 179 S CB 0.674 63.886 63.200 0.020 0.000 0.879 179 S HN 0.744 nan 8.310 nan 0.000 0.528 180 Q N 1.067 120.932 119.800 0.109 0.000 2.135 180 Q HA -0.208 4.009 4.340 -0.206 0.000 0.204 180 Q C 2.169 178.246 176.000 0.129 0.000 0.981 180 Q CA 1.796 57.694 55.803 0.158 0.000 0.856 180 Q CB -0.277 28.609 28.738 0.247 0.000 0.902 180 Q HN 0.871 nan 8.270 nan 0.000 0.425 181 K N 0.499 120.932 120.400 0.054 0.000 2.009 181 K HA -0.163 4.033 4.320 -0.206 0.000 0.210 181 K C 2.201 178.842 176.600 0.069 0.000 1.049 181 K CA 1.734 58.034 56.287 0.021 0.000 0.929 181 K CB 0.008 32.495 32.500 -0.022 0.000 0.714 181 K HN 0.020 nan 8.250 nan 0.000 0.440 182 S N 1.119 116.864 115.700 0.075 0.000 2.370 182 S HA -0.142 4.205 4.470 -0.206 0.000 0.226 182 S C 1.951 176.608 174.600 0.096 0.000 1.033 182 S CA 1.547 59.807 58.200 0.101 0.000 1.011 182 S CB -0.330 62.911 63.200 0.068 0.000 0.852 182 S HN 0.285 nan 8.310 nan 0.000 0.457 183 I N 1.665 122.282 120.570 0.079 0.000 2.163 183 I HA -0.193 3.853 4.170 -0.206 0.000 0.243 183 I C 2.725 178.881 176.117 0.065 0.000 1.085 183 I CA 1.285 62.614 61.300 0.049 0.000 1.347 183 I CB -0.958 37.066 38.000 0.040 0.000 1.044 183 I HN 0.383 nan 8.210 nan 0.000 0.408 184 G N 0.264 109.124 108.800 0.099 0.000 2.459 184 G HA2 -0.244 3.592 3.960 -0.206 0.000 0.217 184 G HA3 -0.244 3.592 3.960 -0.206 0.000 0.217 184 G C 1.501 176.471 174.900 0.116 0.000 1.183 184 G CA 0.776 45.948 45.100 0.119 0.000 0.776 184 G HN 0.413 nan 8.290 nan 0.000 0.552 185 E N 0.067 120.335 120.200 0.112 0.000 2.038 185 E HA -0.126 4.100 4.350 -0.206 0.000 0.195 185 E C 2.524 179.208 176.600 0.140 0.000 1.000 185 E CA 0.963 57.436 56.400 0.121 0.000 0.803 185 E CB -0.207 29.567 29.700 0.123 0.000 0.750 185 E HN 0.497 nan 8.360 nan 0.000 0.448 186 I N 0.955 121.607 120.570 0.138 0.000 2.127 186 I HA -0.274 3.773 4.170 -0.206 0.000 0.241 186 I C 2.734 178.937 176.117 0.144 0.000 1.075 186 I CA 1.752 63.148 61.300 0.159 0.000 1.334 186 I CB -0.417 37.661 38.000 0.130 0.000 1.040 186 I HN 0.249 nan 8.210 nan 0.000 0.405 187 T N -1.928 112.681 114.554 0.092 0.000 3.081 187 T HA 0.212 4.438 4.350 -0.206 0.000 0.255 187 T C 1.465 176.215 174.700 0.083 0.000 1.113 187 T CA 0.374 62.513 62.100 0.065 0.000 1.082 187 T CB 0.060 68.936 68.868 0.014 0.000 0.939 187 T HN 0.559 nan 8.240 nan 0.000 0.506 188 G N 0.914 109.780 108.800 0.110 0.000 2.272 188 G HA2 -0.120 3.717 3.960 -0.206 0.000 0.280 188 G HA3 -0.120 3.717 3.960 -0.206 0.000 0.280 188 G C -0.014 174.957 174.900 0.119 0.000 1.067 188 G CA 0.255 45.428 45.100 0.123 0.000 0.902 188 G HN 1.434 nan 8.290 nan 0.000 0.500 189 V N -0.596 119.397 119.914 0.131 0.000 2.769 189 V HA 0.734 4.730 4.120 -0.206 0.000 0.312 189 V C 0.599 176.842 176.094 0.247 0.000 1.061 189 V CA -1.213 61.170 62.300 0.139 0.000 0.931 189 V CB 1.421 33.282 31.823 0.064 0.000 1.010 189 V HN 0.421 nan 8.190 nan 0.000 0.433 190 H N 3.044 122.154 119.070 0.068 0.000 2.679 190 H HA 0.143 4.575 4.556 -0.206 0.000 0.369 190 H C 0.684 176.082 175.328 0.116 0.000 1.178 190 H CA 0.658 56.759 56.048 0.088 0.000 1.419 190 H CB 1.036 30.838 29.762 0.067 0.000 1.458 190 H HN 0.983 nan 8.280 nan 0.000 0.605 191 H N 1.434 120.582 119.070 0.130 0.000 2.423 191 H HA -0.098 4.334 4.556 -0.206 0.000 0.297 191 H C 1.634 177.013 175.328 0.085 0.000 1.075 191 H CA 1.354 57.451 56.048 0.083 0.000 1.342 191 H CB -0.083 29.706 29.762 0.045 0.000 1.395 191 H HN 0.330 nan 8.280 nan 0.000 0.530 192 V N -0.242 119.663 119.914 -0.015 0.000 2.358 192 V HA -0.245 3.752 4.120 -0.206 0.000 0.246 192 V C 2.357 178.421 176.094 -0.050 0.000 1.047 192 V CA 2.186 64.437 62.300 -0.082 0.000 1.035 192 V CB -0.743 31.085 31.823 0.008 0.000 0.658 192 V HN 0.530 nan 8.190 nan 0.000 0.452 193 T N 0.025 114.590 114.554 0.018 0.000 2.737 193 T HA -0.151 4.075 4.350 -0.206 0.000 0.265 193 T C 1.992 176.707 174.700 0.024 0.000 1.038 193 T CA 1.623 63.736 62.100 0.023 0.000 1.144 193 T CB -0.246 68.643 68.868 0.035 0.000 0.866 193 T HN 0.265 nan 8.240 nan 0.000 0.434 194 V N 1.628 121.568 119.914 0.043 0.000 2.252 194 V HA -0.222 3.775 4.120 -0.206 0.000 0.249 194 V C 2.742 178.857 176.094 0.035 0.000 1.056 194 V CA 2.040 64.379 62.300 0.066 0.000 1.022 194 V CB -0.958 30.945 31.823 0.133 0.000 0.641 194 V HN 0.433 nan 8.190 nan 0.000 0.445 195 S N -0.994 114.660 115.700 -0.078 0.000 2.370 195 S HA -0.243 4.103 4.470 -0.206 0.000 0.226 195 S C 2.140 176.728 174.600 -0.020 0.000 1.033 195 S CA 1.901 60.047 58.200 -0.088 0.000 1.011 195 S CB -0.390 62.660 63.200 -0.248 0.000 0.852 195 S HN 0.540 nan 8.310 nan 0.000 0.457 196 R N 0.723 121.210 120.500 -0.021 0.000 2.075 196 R HA -0.057 4.159 4.340 -0.206 0.000 0.232 196 R C 2.069 178.390 176.300 0.035 0.000 1.126 196 R CA 1.251 57.354 56.100 0.006 0.000 0.963 196 R CB -0.340 29.961 30.300 0.003 0.000 0.858 196 R HN 0.266 nan 8.270 nan 0.000 0.435 197 V N 1.190 121.135 119.914 0.053 0.000 2.295 197 V HA -0.244 3.753 4.120 -0.206 0.000 0.246 197 V C 2.211 178.371 176.094 0.110 0.000 1.049 197 V CA 1.416 63.767 62.300 0.085 0.000 1.024 197 V CB -0.399 31.484 31.823 0.100 0.000 0.648 197 V HN 0.242 nan 8.190 nan 0.000 0.447 198 L N 0.389 121.686 121.223 0.122 0.000 2.093 198 L HA -0.042 4.174 4.340 -0.206 0.000 0.208 198 L C 2.593 179.506 176.870 0.073 0.000 1.085 198 L CA 2.097 57.013 54.840 0.127 0.000 0.755 198 L CB -1.315 40.833 42.059 0.149 0.000 0.904 198 L HN 0.281 nan 8.230 nan 0.000 0.435 199 A N -1.314 121.539 122.820 0.055 0.000 1.902 199 A HA -0.187 4.009 4.320 -0.206 0.000 0.217 199 A C 2.493 180.099 177.584 0.038 0.000 1.181 199 A CA 2.090 54.150 52.037 0.039 0.000 0.623 199 A CB -0.704 18.311 19.000 0.026 0.000 0.818 199 A HN 0.431 nan 8.150 nan 0.000 0.443 200 S N -0.183 115.543 115.700 0.043 0.000 2.387 200 S HA -0.003 4.343 4.470 -0.206 0.000 0.226 200 S C 1.806 176.433 174.600 0.045 0.000 1.026 200 S CA 1.158 59.382 58.200 0.040 0.000 0.972 200 S CB -0.389 62.836 63.200 0.042 0.000 0.814 200 S HN 0.489 nan 8.310 nan 0.000 0.477 201 L N 1.383 122.640 121.223 0.057 0.000 2.046 201 L HA -0.114 4.102 4.340 -0.206 0.000 0.208 201 L C 2.604 179.503 176.870 0.047 0.000 1.077 201 L CA 1.259 56.131 54.840 0.054 0.000 0.747 201 L CB -0.401 41.690 42.059 0.054 0.000 0.896 201 L HN 0.284 nan 8.230 nan 0.000 0.432 202 K N 0.394 120.819 120.400 0.042 0.000 1.985 202 K HA -0.247 3.949 4.320 -0.206 0.000 0.210 202 K C 2.355 178.972 176.600 0.030 0.000 1.047 202 K CA 1.522 57.838 56.287 0.047 0.000 0.932 202 K CB -0.112 32.413 32.500 0.042 0.000 0.716 202 K HN 0.071 nan 8.250 nan 0.000 0.439 203 R N 0.446 120.959 120.500 0.022 0.000 2.105 203 R HA -0.119 4.097 4.340 -0.206 0.000 0.239 203 R C 1.213 177.515 176.300 0.004 0.000 1.135 203 R CA 1.551 57.656 56.100 0.009 0.000 0.967 203 R CB 0.053 30.361 30.300 0.013 0.000 0.861 203 R HN 0.210 nan 8.270 nan 0.000 0.442 204 E N 0.733 120.944 120.200 0.017 0.000 2.494 204 E HA -0.017 4.210 4.350 -0.206 0.000 0.193 204 E C -0.251 176.359 176.600 0.016 0.000 1.074 204 E CA 0.019 56.429 56.400 0.017 0.000 0.867 204 E CB -0.054 29.664 29.700 0.029 0.000 0.924 204 E HN 0.302 nan 8.360 nan 0.000 0.502 205 N N 0.295 118.999 118.700 0.006 0.000 2.721 205 N HA -0.235 4.382 4.740 -0.206 0.000 0.249 205 N C 0.702 176.273 175.510 0.102 0.000 1.072 205 N CA 0.667 53.711 53.050 -0.010 0.000 0.710 205 N CB -1.612 36.820 38.487 -0.093 0.000 0.993 205 N HN 0.349 nan 8.380 nan 0.000 0.547 206 I N -0.758 119.887 120.570 0.124 0.000 2.729 206 I HA 0.134 4.180 4.170 -0.206 0.000 0.256 206 I C 1.020 177.223 176.117 0.144 0.000 1.115 206 I CA 0.577 61.954 61.300 0.128 0.000 1.446 206 I CB 0.309 38.357 38.000 0.080 0.000 1.176 206 I HN 0.190 nan 8.210 nan 0.000 0.446 207 L N -0.100 121.184 121.223 0.103 0.000 2.549 207 L HA 0.437 4.654 4.340 -0.206 0.000 0.259 207 L C -2.227 174.633 176.870 -0.016 0.000 0.934 207 L CA -0.676 54.146 54.840 -0.030 0.000 0.865 207 L CB 2.379 44.314 42.059 -0.207 0.000 1.352 207 L HN -0.161 nan 8.230 nan 0.000 0.410 208 D N 3.943 124.320 120.400 -0.039 0.000 2.453 208 D HA 0.230 4.746 4.640 -0.206 0.000 0.238 208 D C -0.879 175.365 176.300 -0.093 0.000 1.088 208 D CA -0.296 53.706 54.000 0.003 0.000 0.854 208 D CB 1.342 42.236 40.800 0.156 0.000 1.076 208 D HN 0.272 nan 8.370 nan 0.000 0.533 209 K N 3.948 124.292 120.400 -0.094 0.000 2.220 209 K HA 0.181 4.377 4.320 -0.206 0.000 0.283 209 K C -0.205 176.395 176.600 -0.000 0.000 1.098 209 K CA -0.060 56.185 56.287 -0.069 0.000 0.928 209 K CB 0.136 32.636 32.500 0.000 0.000 1.214 209 K HN 0.445 nan 8.250 nan 0.000 0.442 210 K N 1.756 122.151 120.400 -0.007 0.000 2.267 210 K HA 0.253 4.450 4.320 -0.206 0.000 0.236 210 K C 1.522 178.131 176.600 0.016 0.000 1.030 210 K CA -0.249 56.044 56.287 0.010 0.000 0.930 210 K CB 0.541 33.044 32.500 0.004 0.000 1.182 210 K HN 0.293 nan 8.250 nan 0.000 0.474 211 K N 0.859 121.268 120.400 0.016 0.000 2.020 211 K HA -0.161 4.035 4.320 -0.206 0.000 0.212 211 K C 1.160 177.764 176.600 0.006 0.000 1.050 211 K CA 2.179 58.474 56.287 0.014 0.000 0.929 211 K CB -0.697 31.809 32.500 0.010 0.000 0.714 211 K HN 0.578 nan 8.250 nan 0.000 0.443 212 N N 0.137 118.837 118.700 -0.000 0.000 2.197 212 N HA 0.107 4.723 4.740 -0.206 0.000 0.228 212 N C -0.698 174.806 175.510 -0.011 0.000 1.212 212 N CA 0.293 53.338 53.050 -0.008 0.000 0.883 212 N CB 0.850 39.330 38.487 -0.011 0.000 1.107 212 N HN 0.756 nan 8.380 nan 0.000 0.519 213 K N -0.498 119.896 120.400 -0.010 0.000 2.642 213 K HA 0.421 4.617 4.320 -0.206 0.000 0.290 213 K C -1.683 174.897 176.600 -0.034 0.000 1.006 213 K CA -0.659 55.615 56.287 -0.020 0.000 0.869 213 K CB 1.012 33.495 32.500 -0.028 0.000 1.499 213 K HN -0.197 nan 8.250 nan 0.000 0.403 214 I N 2.102 122.639 120.570 -0.054 0.000 2.406 214 I HA 0.398 4.444 4.170 -0.206 0.000 0.290 214 I C -0.521 175.503 176.117 -0.155 0.000 0.999 214 I CA -0.925 60.306 61.300 -0.115 0.000 1.124 214 I CB 1.612 39.537 38.000 -0.126 0.000 1.289 214 I HN 0.422 nan 8.210 nan 0.000 0.441 215 I N 6.664 127.099 120.570 -0.226 0.000 2.339 215 I HA 0.339 4.385 4.170 -0.206 0.000 0.290 215 I C -0.532 175.303 176.117 -0.470 0.000 0.994 215 I CA -0.883 60.200 61.300 -0.363 0.000 1.191 215 I CB 1.594 39.302 38.000 -0.487 0.000 1.343 215 I HN 0.184 nan 8.210 nan 0.000 0.458 216 V N 7.126 126.839 119.914 -0.335 0.000 2.333 216 V HA 0.161 4.157 4.120 -0.206 0.000 0.274 216 V C 0.109 176.114 176.094 -0.148 0.000 1.028 216 V CA -0.148 62.031 62.300 -0.202 0.000 0.851 216 V CB 0.715 32.478 31.823 -0.100 0.000 1.000 216 V HN 0.636 nan 8.190 nan 0.000 0.456 217 Y N 2.174 122.517 120.300 0.071 0.000 2.448 217 Y HA 0.206 4.633 4.550 -0.205 0.000 0.289 217 Y C 1.454 177.412 175.900 0.097 0.000 1.114 217 Y CA 0.329 58.474 58.100 0.075 0.000 1.235 217 Y CB 0.559 39.038 38.460 0.031 0.000 1.045 217 Y HN 0.584 nan 8.280 nan 0.000 0.554 218 N N 0.535 119.363 118.700 0.212 0.000 2.675 218 N HA 0.082 4.699 4.740 -0.206 0.000 0.254 218 N C 0.057 175.631 175.510 0.107 0.000 1.224 218 N CA -0.076 53.067 53.050 0.154 0.000 0.777 218 N CB 0.965 39.525 38.487 0.122 0.000 1.256 218 N HN 0.169 nan 8.380 nan 0.000 0.531 219 L N 2.965 124.248 121.223 0.100 0.000 2.109 219 L HA 0.299 4.516 4.340 -0.206 0.000 0.207 219 L C 1.945 178.855 176.870 0.068 0.000 1.086 219 L CA 2.012 56.863 54.840 0.018 0.000 0.760 219 L CB -0.528 41.420 42.059 -0.185 0.000 0.910 219 L HN 0.547 nan 8.230 nan 0.000 0.437 220 G N -1.036 107.809 108.800 0.075 0.000 2.442 220 G HA2 -0.337 3.499 3.960 -0.206 0.000 0.219 220 G HA3 -0.337 3.499 3.960 -0.206 0.000 0.219 220 G C 1.492 176.423 174.900 0.051 0.000 1.141 220 G CA 0.941 46.075 45.100 0.057 0.000 0.763 220 G HN 0.448 nan 8.290 nan 0.000 0.554 221 E N 0.044 120.279 120.200 0.057 0.000 2.072 221 E HA -0.037 4.189 4.350 -0.206 0.000 0.190 221 E C 2.322 178.974 176.600 0.086 0.000 0.982 221 E CA 0.454 56.895 56.400 0.069 0.000 0.803 221 E CB -0.494 29.240 29.700 0.055 0.000 0.755 221 E HN 0.241 nan 8.360 nan 0.000 0.453 222 L N 1.385 122.652 121.223 0.074 0.000 1.990 222 L HA -0.214 4.002 4.340 -0.206 0.000 0.213 222 L C 2.310 179.181 176.870 0.002 0.000 1.072 222 L CA 2.335 57.221 54.840 0.076 0.000 0.755 222 L CB -0.684 41.441 42.059 0.110 0.000 0.889 222 L HN 0.126 nan 8.230 nan 0.000 0.432 223 K N -1.607 118.743 120.400 -0.084 0.000 2.044 223 K HA -0.301 3.895 4.320 -0.206 0.000 0.210 223 K C 2.397 178.863 176.600 -0.222 0.000 1.049 223 K CA 1.891 57.933 56.287 -0.409 0.000 0.927 223 K CB -0.495 31.719 32.500 -0.477 0.000 0.713 223 K HN 0.625 nan 8.250 nan 0.000 0.443 224 H N 0.727 119.710 119.070 -0.145 0.000 2.293 224 H HA -0.120 4.313 4.556 -0.206 0.000 0.300 224 H C 2.155 177.441 175.328 -0.070 0.000 1.082 224 H CA 1.986 57.979 56.048 -0.092 0.000 1.308 224 H CB -0.102 29.631 29.762 -0.048 0.000 1.375 224 H HN 0.203 nan 8.280 nan 0.000 0.495 225 L N 1.239 122.464 121.223 0.003 0.000 2.127 225 L HA -0.128 4.089 4.340 -0.206 0.000 0.211 225 L C 1.860 178.675 176.870 -0.092 0.000 1.089 225 L CA 0.795 55.618 54.840 -0.029 0.000 0.757 225 L CB -0.418 41.670 42.059 0.048 0.000 0.899 225 L HN 0.257 nan 8.230 nan 0.000 0.434 226 S N 0.000 115.632 115.700 -0.114 0.000 2.498 226 S HA 0.000 4.346 4.470 -0.206 0.000 0.327 226 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 226 S CB 0.000 63.104 63.200 -0.160 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517