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 2oib_1_D DATA FIRST_RESID 162 DATA SEQUENCE DTRFHSFSFY ELKNVTNNFD ERPISVXGNK MGEGGFGVVY KGYVNNTTVA DATA SEQUENCE VKKLXXXXXX TTEELKQQFD QEIKVMAKCQ HENLVELLGF SSDGDDLCLV DATA SEQUENCE YVYMPNGSLL DRLSCLDGTP PLSWHMRCKI AQGAANGINF LHENHHIHRD DATA SEQUENCE IKSANILLDE AFTAKISDFG LARASEKFAQ XVMXXRIVGT TAYMAPEALR DATA SEQUENCE GEITPKSDIY SFGVVLLEII TGLPAVDEHR EPQLLLDIKE EIEDEEKTIE DATA SEQUENCE DYIDKKMNDA DSTSVEAMYS VASQCLHEKK NKRPDIKKVQ QLLQEMTA 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 162 D HA 0.000 nan 4.640 nan 0.000 0.175 162 D C 0.000 176.236 176.300 -0.107 0.000 2.045 162 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 162 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 163 T N 0.986 115.431 114.554 -0.181 0.000 2.817 163 T HA 0.404 4.746 4.350 -0.013 0.000 0.293 163 T C -0.080 174.282 174.700 -0.565 0.000 0.964 163 T CA -0.365 61.505 62.100 -0.384 0.000 1.085 163 T CB 1.560 70.122 68.868 -0.510 0.000 0.921 163 T HN 0.096 nan 8.240 nan 0.000 0.502 164 R N 2.117 122.334 120.500 -0.471 0.000 2.346 164 R HA 0.519 4.851 4.340 -0.013 0.000 0.311 164 R C -1.065 174.987 176.300 -0.413 0.000 0.983 164 R CA -0.495 55.403 56.100 -0.338 0.000 0.880 164 R CB 0.558 30.770 30.300 -0.147 0.000 1.100 164 R HN 0.493 nan 8.270 nan 0.000 0.453 165 F N 1.460 121.454 119.950 0.072 0.000 2.440 165 F HA 0.261 4.780 4.527 -0.013 0.000 0.328 165 F C 0.949 176.721 175.800 -0.048 0.000 1.070 165 F CA -0.678 57.364 58.000 0.070 0.000 1.011 165 F CB 0.900 40.014 39.000 0.191 0.000 1.226 165 F HN 0.379 nan 8.300 nan 0.000 0.491 166 H N 0.834 119.912 119.070 0.014 0.000 2.764 166 H HA 0.061 4.609 4.556 -0.013 0.000 0.341 166 H C -0.526 174.484 175.328 -0.531 0.000 1.072 166 H CA 0.097 55.953 56.048 -0.320 0.000 1.444 166 H CB 1.222 30.682 29.762 -0.504 0.000 1.458 166 H HN 0.512 nan 8.280 nan 0.000 0.572 167 S N 5.214 120.319 115.700 -0.991 0.000 2.430 167 S HA 0.295 4.757 4.470 -0.013 0.000 0.289 167 S C -0.799 173.285 174.600 -0.860 0.000 1.143 167 S CA -0.609 57.091 58.200 -0.833 0.000 1.067 167 S CB -0.389 62.477 63.200 -0.557 0.000 0.964 167 S HN 0.430 nan 8.310 nan 0.000 0.485 168 F N 2.812 122.612 119.950 -0.250 0.000 2.425 168 F HA 0.435 4.954 4.527 -0.013 0.000 0.331 168 F C 1.056 176.852 175.800 -0.007 0.000 1.085 168 F CA -0.711 57.265 58.000 -0.040 0.000 1.028 168 F CB 1.573 40.617 39.000 0.074 0.000 1.177 168 F HN 0.581 nan 8.300 nan 0.000 0.487 169 S N 2.491 118.337 115.700 0.243 0.000 2.565 169 S HA 0.151 4.613 4.470 -0.013 0.000 0.274 169 S C 0.814 175.551 174.600 0.228 0.000 1.309 169 S CA -0.648 57.686 58.200 0.223 0.000 1.043 169 S CB 0.436 63.774 63.200 0.231 0.000 0.939 169 S HN 0.707 nan 8.310 nan 0.000 0.504 170 F N 2.537 122.495 119.950 0.013 0.000 2.154 170 F HA -0.152 4.367 4.527 -0.013 0.000 0.301 170 F C 1.395 177.123 175.800 -0.121 0.000 1.087 170 F CA 1.507 59.441 58.000 -0.110 0.000 1.274 170 F CB -0.347 38.442 39.000 -0.351 0.000 1.009 170 F HN 0.769 nan 8.300 nan 0.000 0.485 171 Y N 0.007 120.344 120.300 0.062 0.000 2.395 171 Y HA -0.105 4.437 4.550 -0.013 0.000 0.293 171 Y C 2.446 178.278 175.900 -0.113 0.000 1.123 171 Y CA 1.146 59.208 58.100 -0.062 0.000 1.227 171 Y CB -0.691 37.808 38.460 0.065 0.000 1.012 171 Y HN 0.217 nan 8.280 nan 0.000 0.552 172 E N 0.963 121.216 120.200 0.087 0.000 2.047 172 E HA -0.176 4.166 4.350 -0.013 0.000 0.191 172 E C 1.840 178.370 176.600 -0.117 0.000 0.987 172 E CA 1.226 57.640 56.400 0.024 0.000 0.799 172 E CB -0.281 29.488 29.700 0.114 0.000 0.752 172 E HN 0.470 nan 8.360 nan 0.000 0.449 173 L N 0.614 121.735 121.223 -0.169 0.000 2.201 173 L HA -0.129 4.203 4.340 -0.013 0.000 0.212 173 L C 2.758 179.202 176.870 -0.711 0.000 1.105 173 L CA 1.107 55.761 54.840 -0.310 0.000 0.775 173 L CB -0.373 41.610 42.059 -0.126 0.000 0.913 173 L HN 0.147 nan 8.230 nan 0.000 0.440 174 K N 0.707 120.657 120.400 -0.750 0.000 2.031 174 K HA -0.162 4.150 4.320 -0.013 0.000 0.205 174 K C 1.814 178.058 176.600 -0.594 0.000 1.049 174 K CA 1.580 57.300 56.287 -0.946 0.000 0.939 174 K CB 0.016 32.183 32.500 -0.555 0.000 0.717 174 K HN 0.241 nan 8.250 nan 0.000 0.438 175 N N -0.191 118.318 118.700 -0.319 0.000 2.018 175 N HA -0.189 4.543 4.740 -0.013 0.000 0.196 175 N C 1.605 176.983 175.510 -0.220 0.000 1.043 175 N CA 1.638 54.569 53.050 -0.198 0.000 0.856 175 N CB -0.006 38.423 38.487 -0.097 0.000 1.042 175 N HN -0.055 nan 8.380 nan 0.000 0.423 176 V N 0.083 119.859 119.914 -0.230 0.000 2.913 176 V HA -0.108 4.004 4.120 -0.013 0.000 0.260 176 V C 1.413 177.381 176.094 -0.210 0.000 1.098 176 V CA 1.763 63.961 62.300 -0.170 0.000 1.121 176 V CB -0.515 31.230 31.823 -0.130 0.000 0.714 176 V HN 0.585 nan 8.190 nan 0.000 0.487 177 T N -2.848 111.483 114.554 -0.373 0.000 3.269 177 T HA 0.207 4.549 4.350 -0.013 0.000 0.269 177 T C 0.538 175.034 174.700 -0.341 0.000 0.993 177 T CA 0.076 61.957 62.100 -0.366 0.000 0.909 177 T CB -0.831 67.698 68.868 -0.566 0.000 1.115 177 T HN 0.401 nan 8.240 nan 0.000 0.543 178 N N 2.462 121.010 118.700 -0.252 0.000 2.669 178 N HA -0.254 4.478 4.740 -0.013 0.000 0.266 178 N C -0.559 174.830 175.510 -0.201 0.000 1.024 178 N CA 0.849 53.794 53.050 -0.174 0.000 0.766 178 N CB -1.941 36.492 38.487 -0.091 0.000 0.898 178 N HN 0.627 nan 8.380 nan 0.000 0.548 179 N N 0.042 118.564 118.700 -0.297 0.000 2.727 179 N HA -0.246 4.486 4.740 -0.013 0.000 0.249 179 N C -0.861 174.544 175.510 -0.176 0.000 1.048 179 N CA 1.457 54.363 53.050 -0.240 0.000 0.714 179 N CB -1.875 36.572 38.487 -0.067 0.000 0.959 179 N HN 0.592 nan 8.380 nan 0.000 0.544 180 F N -2.112 117.618 119.950 -0.367 0.000 2.442 180 F HA -0.243 4.275 4.527 -0.013 0.000 0.255 180 F C 0.570 176.208 175.800 -0.269 0.000 1.042 180 F CA 0.346 57.918 58.000 -0.712 0.000 0.979 180 F CB -0.692 37.827 39.000 -0.802 0.000 1.158 180 F HN 0.138 nan 8.300 nan 0.000 0.818 181 D N 2.048 122.495 120.400 0.078 0.000 2.348 181 D HA 0.069 4.701 4.640 -0.013 0.000 0.259 181 D C 1.309 177.851 176.300 0.404 0.000 1.296 181 D CA 0.138 54.263 54.000 0.209 0.000 0.931 181 D CB 0.785 41.661 40.800 0.128 0.000 1.067 181 D HN 0.559 nan 8.370 nan 0.000 0.503 182 E N 3.099 123.499 120.200 0.333 0.000 2.273 182 E HA -0.168 4.174 4.350 -0.013 0.000 0.198 182 E C 0.206 176.891 176.600 0.141 0.000 1.002 182 E CA 0.864 57.419 56.400 0.259 0.000 0.828 182 E CB 0.185 29.991 29.700 0.177 0.000 0.747 182 E HN 0.370 nan 8.360 nan 0.000 0.491 183 R N 1.527 122.102 120.500 0.124 0.000 2.491 183 R HA 0.148 4.480 4.340 -0.013 0.000 0.283 183 R C -2.164 174.177 176.300 0.068 0.000 1.072 183 R CA -1.702 54.445 56.100 0.077 0.000 1.048 183 R CB 0.366 30.705 30.300 0.064 0.000 0.983 183 R HN 0.153 nan 8.270 nan 0.000 0.450 184 P HA -0.095 nan 4.420 nan 0.000 0.268 184 P C 0.887 178.209 177.300 0.037 0.000 1.208 184 P CA 0.020 63.137 63.100 0.029 0.000 0.777 184 P CB 0.503 32.215 31.700 0.020 0.000 0.875 185 I N 1.072 121.664 120.570 0.036 0.000 2.229 185 I HA -0.312 3.850 4.170 -0.013 0.000 0.250 185 I C 2.464 178.597 176.117 0.028 0.000 1.096 185 I CA 2.416 63.737 61.300 0.036 0.000 1.358 185 I CB -2.016 36.007 38.000 0.039 0.000 1.047 185 I HN 0.441 nan 8.210 nan 0.000 0.422 186 S N 0.661 116.377 115.700 0.026 0.000 2.377 186 S HA -0.166 4.296 4.470 -0.013 0.000 0.224 186 S C 1.340 175.951 174.600 0.019 0.000 1.042 186 S CA 1.282 59.495 58.200 0.022 0.000 1.086 186 S CB -1.142 62.071 63.200 0.021 0.000 0.995 186 S HN 0.284 nan 8.310 nan 0.000 0.428 190 N N -1.114 117.654 118.700 0.113 0.000 2.211 190 N HA 0.119 4.851 4.740 -0.013 0.000 0.216 190 N C 0.442 176.061 175.510 0.181 0.000 1.240 190 N CA -0.250 52.896 53.050 0.160 0.000 0.895 190 N CB 1.049 39.661 38.487 0.209 0.000 1.102 190 N HN 0.456 nan 8.380 nan 0.000 0.498 191 K N 2.503 122.969 120.400 0.111 0.000 2.382 191 K HA 0.059 4.371 4.320 -0.013 0.000 0.286 191 K C 0.695 177.270 176.600 -0.040 0.000 1.062 191 K CA 0.103 56.341 56.287 -0.083 0.000 1.000 191 K CB 0.213 32.654 32.500 -0.098 0.000 0.954 191 K HN 0.204 nan 8.250 nan 0.000 0.470 192 M N 1.760 121.332 119.600 -0.047 0.000 2.333 192 M HA 0.335 4.807 4.480 -0.013 0.000 0.257 192 M C 0.441 176.727 176.300 -0.023 0.000 1.078 192 M CA -0.425 54.882 55.300 0.012 0.000 1.005 192 M CB 0.896 33.556 32.600 0.100 0.000 1.444 192 M HN 0.587 nan 8.290 nan 0.000 0.496 193 G N 1.109 109.863 108.800 -0.077 0.000 2.321 193 G HA2 0.388 4.340 3.960 -0.013 0.000 0.298 193 G HA3 0.388 4.340 3.960 -0.013 0.000 0.298 193 G C -1.863 172.971 174.900 -0.111 0.000 1.385 193 G CA -0.406 44.648 45.100 -0.075 0.000 0.856 193 G HN 0.535 nan 8.290 nan 0.000 0.584 194 E N -2.272 117.877 120.200 -0.085 0.000 2.166 194 E HA 0.738 5.080 4.350 -0.013 0.000 0.223 194 E C 0.821 177.377 176.600 -0.073 0.000 1.174 194 E CA -0.267 56.082 56.400 -0.084 0.000 0.901 194 E CB 1.125 30.773 29.700 -0.087 0.000 1.893 194 E HN 2.362 nan 8.360 nan 0.000 0.487 195 G N -0.316 108.435 108.800 -0.083 0.000 2.956 195 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.210 195 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.210 195 G C 0.777 175.566 174.900 -0.184 0.000 1.316 195 G CA 0.088 45.115 45.100 -0.122 0.000 0.819 195 G HN 1.150 nan 8.290 nan 0.000 0.544 196 G N -0.049 108.689 108.800 -0.104 0.000 3.003 196 G HA2 0.490 4.442 3.960 -0.013 0.000 0.266 196 G HA3 0.490 4.442 3.960 -0.013 0.000 0.266 196 G C 0.696 175.694 174.900 0.163 0.000 0.755 196 G CA 0.595 45.680 45.100 -0.025 0.000 2.061 196 G HN 1.284 nan 8.290 nan 0.000 0.599 197 F N -1.673 118.281 119.950 0.006 0.000 2.973 197 F HA -0.224 4.295 4.527 -0.013 0.000 0.299 197 F C 1.269 177.085 175.800 0.028 0.000 0.737 197 F CA 1.208 59.219 58.000 0.019 0.000 1.151 197 F CB -1.426 37.592 39.000 0.029 0.000 1.440 197 F HN 0.831 nan 8.300 nan 0.000 0.367 198 G N -1.290 107.585 108.800 0.125 0.000 2.355 198 G HA2 0.491 4.443 3.960 -0.013 0.000 0.296 198 G HA3 0.491 4.443 3.960 -0.013 0.000 0.296 198 G C -1.441 173.485 174.900 0.043 0.000 1.507 198 G CA -0.417 44.742 45.100 0.099 0.000 0.823 198 G HN 0.215 nan 8.290 nan 0.000 0.569 199 V N 0.261 120.192 119.914 0.027 0.000 2.546 199 V HA 0.501 4.613 4.120 -0.013 0.000 0.284 199 V C 0.503 176.493 176.094 -0.174 0.000 1.050 199 V CA -0.629 61.594 62.300 -0.128 0.000 0.981 199 V CB 1.374 33.062 31.823 -0.225 0.000 0.990 199 V HN 0.612 nan 8.190 nan 0.000 0.474 200 V N 5.504 125.282 119.914 -0.227 0.000 2.439 200 V HA 0.419 4.531 4.120 -0.013 0.000 0.282 200 V C -0.716 175.229 176.094 -0.249 0.000 1.039 200 V CA -0.475 61.770 62.300 -0.091 0.000 0.913 200 V CB 0.851 32.666 31.823 -0.012 0.000 0.983 200 V HN 0.726 nan 8.190 nan 0.000 0.460 201 Y N 2.598 122.993 120.300 0.158 0.000 2.446 201 Y HA 0.479 5.022 4.550 -0.013 0.000 0.345 201 Y C 0.301 176.259 175.900 0.096 0.000 0.984 201 Y CA -0.869 57.312 58.100 0.133 0.000 1.058 201 Y CB 1.662 40.231 38.460 0.182 0.000 1.220 201 Y HN 0.463 nan 8.280 nan 0.000 0.455 202 K N 1.338 121.854 120.400 0.193 0.000 2.218 202 K HA 0.666 4.978 4.320 -0.013 0.000 0.276 202 K C -0.170 176.436 176.600 0.011 0.000 1.022 202 K CA -0.110 56.208 56.287 0.052 0.000 0.946 202 K CB 0.590 33.059 32.500 -0.051 0.000 1.000 202 K HN 0.973 nan 8.250 nan 0.000 0.468 203 G N 1.585 110.356 108.800 -0.047 0.000 2.645 203 G HA2 0.331 4.283 3.960 -0.013 0.000 0.292 203 G HA3 0.331 4.283 3.960 -0.013 0.000 0.292 203 G C -2.310 172.596 174.900 0.009 0.000 1.415 203 G CA -0.582 44.492 45.100 -0.044 0.000 0.785 203 G HN 0.570 nan 8.290 nan 0.000 0.483 204 Y N 0.810 121.030 120.300 -0.134 0.000 2.400 204 Y HA 0.535 5.077 4.550 -0.013 0.000 0.335 204 Y C -0.843 175.007 175.900 -0.082 0.000 1.066 204 Y CA -0.623 57.413 58.100 -0.106 0.000 1.285 204 Y CB 1.389 39.791 38.460 -0.097 0.000 1.103 204 Y HN 0.398 nan 8.280 nan 0.000 0.490 205 V N 4.632 124.357 119.914 -0.316 0.000 2.513 205 V HA 0.283 4.395 4.120 -0.013 0.000 0.299 205 V C -0.044 175.879 176.094 -0.285 0.000 1.035 205 V CA -1.223 60.942 62.300 -0.224 0.000 0.889 205 V CB 1.623 33.350 31.823 -0.160 0.000 0.988 205 V HN 0.902 nan 8.190 nan 0.000 0.440 206 N N 4.374 122.965 118.700 -0.183 0.000 2.705 206 N HA -0.222 4.511 4.740 -0.013 0.000 0.255 206 N C 0.403 175.761 175.510 -0.252 0.000 1.008 206 N CA 0.560 53.516 53.050 -0.158 0.000 0.742 206 N CB -0.797 37.627 38.487 -0.105 0.000 0.906 206 N HN 0.889 nan 8.380 nan 0.000 0.541 207 N N -3.862 114.601 118.700 -0.395 0.000 2.900 207 N HA -0.169 4.563 4.740 -0.013 0.000 0.240 207 N C -0.732 174.444 175.510 -0.558 0.000 0.953 207 N CA 2.073 54.901 53.050 -0.369 0.000 0.950 207 N CB -1.355 37.085 38.487 -0.078 0.000 1.102 207 N HN 0.577 nan 8.380 nan 0.000 0.593 208 T N 0.099 114.245 114.554 -0.681 0.000 2.855 208 T HA 0.517 4.859 4.350 -0.013 0.000 0.281 208 T C 0.313 174.774 174.700 -0.398 0.000 1.007 208 T CA -0.510 61.371 62.100 -0.364 0.000 1.009 208 T CB 2.249 71.019 68.868 -0.164 0.000 0.983 208 T HN -0.034 nan 8.240 nan 0.000 0.455 209 T N 2.847 117.386 114.554 -0.026 0.000 2.869 209 T HA 0.551 4.893 4.350 -0.013 0.000 0.295 209 T C 0.345 175.063 174.700 0.030 0.000 0.987 209 T CA -0.571 61.562 62.100 0.055 0.000 1.109 209 T CB 0.517 69.404 68.868 0.033 0.000 0.932 209 T HN 0.684 nan 8.240 nan 0.000 0.518 210 V N -0.573 119.339 119.914 -0.003 0.000 3.159 210 V HA 0.985 5.097 4.120 -0.013 0.000 0.308 210 V C -0.646 175.537 176.094 0.148 0.000 1.190 210 V CA -1.668 60.681 62.300 0.082 0.000 1.037 210 V CB 1.675 33.483 31.823 -0.025 0.000 1.060 210 V HN 1.004 nan 8.190 nan 0.000 0.437 211 A N 1.672 124.645 122.820 0.255 0.000 2.292 211 A HA 0.838 5.150 4.320 -0.013 0.000 0.319 211 A C -0.542 177.207 177.584 0.276 0.000 1.206 211 A CA -0.629 51.583 52.037 0.291 0.000 0.835 211 A CB 1.233 20.421 19.000 0.313 0.000 1.164 211 A HN 1.460 nan 8.150 nan 0.000 0.505 212 V N 3.579 123.656 119.914 0.272 0.000 2.350 212 V HA 0.303 4.415 4.120 -0.013 0.000 0.285 212 V C 0.203 176.535 176.094 0.396 0.000 1.014 212 V CA -0.611 61.863 62.300 0.291 0.000 0.831 212 V CB 1.286 33.258 31.823 0.248 0.000 1.000 212 V HN 0.874 nan 8.190 nan 0.000 0.433 213 K N 4.825 125.456 120.400 0.386 0.000 2.266 213 K HA 0.322 4.634 4.320 -0.013 0.000 0.274 213 K C -0.129 176.653 176.600 0.303 0.000 1.090 213 K CA -0.474 56.024 56.287 0.351 0.000 0.925 213 K CB 0.524 33.266 32.500 0.403 0.000 1.225 213 K HN 0.599 nan 8.250 nan 0.000 0.458 214 K N 5.663 126.231 120.400 0.280 0.000 2.276 214 K HA 0.231 4.543 4.320 -0.013 0.000 0.285 214 K C -0.363 176.296 176.600 0.097 0.000 1.062 214 K CA -0.438 55.912 56.287 0.105 0.000 0.918 214 K CB 0.599 32.975 32.500 -0.207 0.000 1.055 214 K HN 0.504 nan 8.250 nan 0.000 0.477 223 T N 1.197 115.754 114.554 0.005 0.000 12.971 223 T HA -0.264 4.078 4.350 -0.013 0.000 0.419 223 T C 1.242 175.928 174.700 -0.024 0.000 1.442 223 T CA 2.004 64.095 62.100 -0.015 0.000 2.370 223 T CB -1.933 66.922 68.868 -0.021 0.000 2.822 223 T HN 0.733 nan 8.240 nan 0.000 0.691 224 E N 0.952 121.141 120.200 -0.018 0.000 2.216 224 E HA 0.053 4.395 4.350 -0.013 0.000 0.192 224 E C 2.098 178.690 176.600 -0.014 0.000 0.988 224 E CA 0.992 57.382 56.400 -0.018 0.000 0.834 224 E CB -0.223 29.468 29.700 -0.014 0.000 0.772 224 E HN 0.735 nan 8.360 nan 0.000 0.479 225 E N 0.188 120.382 120.200 -0.010 0.000 2.204 225 E HA -0.134 4.208 4.350 -0.013 0.000 0.194 225 E C 1.734 178.314 176.600 -0.035 0.000 0.989 225 E CA 0.303 56.694 56.400 -0.015 0.000 0.824 225 E CB 0.155 29.858 29.700 0.006 0.000 0.756 225 E HN 0.017 nan 8.360 nan 0.000 0.477 226 L N 0.524 121.737 121.223 -0.016 0.000 2.307 226 L HA 0.037 4.369 4.340 -0.013 0.000 0.211 226 L C 1.916 178.784 176.870 -0.003 0.000 1.099 226 L CA 1.292 56.122 54.840 -0.016 0.000 0.816 226 L CB -0.112 41.957 42.059 0.017 0.000 0.952 226 L HN -0.105 nan 8.230 nan 0.000 0.455 227 K N -0.595 119.799 120.400 -0.009 0.000 2.057 227 K HA -0.159 4.153 4.320 -0.013 0.000 0.206 227 K C 2.067 178.713 176.600 0.077 0.000 1.050 227 K CA 1.375 57.674 56.287 0.020 0.000 0.935 227 K CB -0.138 32.353 32.500 -0.014 0.000 0.715 227 K HN 0.169 nan 8.250 nan 0.000 0.439 228 Q N 0.578 120.387 119.800 0.015 0.000 2.119 228 Q HA -0.055 4.277 4.340 -0.013 0.000 0.201 228 Q C 1.944 177.924 176.000 -0.032 0.000 0.972 228 Q CA 1.595 57.394 55.803 -0.007 0.000 0.847 228 Q CB 0.014 28.735 28.738 -0.028 0.000 0.903 228 Q HN 0.482 nan 8.270 nan 0.000 0.433 229 Q N -1.442 118.319 119.800 -0.066 0.000 2.245 229 Q HA -0.055 4.277 4.340 -0.013 0.000 0.201 229 Q C 1.732 177.707 176.000 -0.041 0.000 0.955 229 Q CA 0.624 56.348 55.803 -0.131 0.000 0.870 229 Q CB -0.113 28.422 28.738 -0.337 0.000 0.945 229 Q HN 0.376 nan 8.270 nan 0.000 0.461 230 F N 2.444 122.322 119.950 -0.121 0.000 2.046 230 F HA -0.269 4.250 4.527 -0.013 0.000 0.297 230 F C 1.567 177.281 175.800 -0.144 0.000 1.123 230 F CA 1.703 59.639 58.000 -0.105 0.000 1.199 230 F CB 0.061 39.006 39.000 -0.092 0.000 0.972 230 F HN 0.007 nan 8.300 nan 0.000 0.474 231 D N -0.198 120.145 120.400 -0.094 0.000 2.144 231 D HA -0.198 4.434 4.640 -0.013 0.000 0.199 231 D C 2.079 178.264 176.300 -0.192 0.000 0.984 231 D CA 1.256 55.130 54.000 -0.210 0.000 0.834 231 D CB -0.543 40.226 40.800 -0.051 0.000 0.955 231 D HN 0.351 nan 8.370 nan 0.000 0.465 232 Q N 0.788 120.519 119.800 -0.115 0.000 2.079 232 Q HA -0.164 4.168 4.340 -0.013 0.000 0.200 232 Q C 1.863 177.821 176.000 -0.071 0.000 0.974 232 Q CA 1.531 57.291 55.803 -0.071 0.000 0.840 232 Q CB -0.127 28.582 28.738 -0.048 0.000 0.898 232 Q HN 0.145 nan 8.270 nan 0.000 0.430 233 E N -0.023 120.118 120.200 -0.099 0.000 2.058 233 E HA -0.180 4.162 4.350 -0.013 0.000 0.194 233 E C 1.688 178.196 176.600 -0.154 0.000 0.997 233 E CA 1.820 58.190 56.400 -0.050 0.000 0.801 233 E CB -0.361 29.321 29.700 -0.030 0.000 0.746 233 E HN 0.546 nan 8.360 nan 0.000 0.450 234 I N 0.658 121.029 120.570 -0.332 0.000 2.202 234 I HA -0.281 3.881 4.170 -0.013 0.000 0.242 234 I C 2.417 178.460 176.117 -0.124 0.000 1.091 234 I CA 1.793 62.864 61.300 -0.382 0.000 1.368 234 I CB -0.467 37.147 38.000 -0.643 0.000 1.058 234 I HN 0.174 nan 8.210 nan 0.000 0.410 235 K N 0.931 121.275 120.400 -0.095 0.000 2.097 235 K HA -0.065 4.247 4.320 -0.013 0.000 0.205 235 K C 1.809 178.418 176.600 0.015 0.000 1.050 235 K CA 1.245 57.531 56.287 -0.002 0.000 0.938 235 K CB -0.693 31.805 32.500 -0.003 0.000 0.718 235 K HN 0.073 nan 8.250 nan 0.000 0.442 236 V N 1.414 121.307 119.914 -0.034 0.000 2.358 236 V HA -0.180 3.932 4.120 -0.013 0.000 0.246 236 V C 2.486 178.443 176.094 -0.229 0.000 1.047 236 V CA 1.605 63.812 62.300 -0.157 0.000 1.035 236 V CB -0.438 31.284 31.823 -0.168 0.000 0.658 236 V HN 0.401 nan 8.190 nan 0.000 0.452 237 M N -0.260 119.246 119.600 -0.157 0.000 2.296 237 M HA -0.090 4.382 4.480 -0.013 0.000 0.265 237 M C 2.343 178.793 176.300 0.250 0.000 1.064 237 M CA 1.873 57.139 55.300 -0.056 0.000 1.109 237 M CB -1.105 31.437 32.600 -0.097 0.000 1.396 237 M HN 0.434 nan 8.290 nan 0.000 0.430 238 A N 0.406 123.408 122.820 0.304 0.000 1.969 238 A HA -0.144 4.168 4.320 -0.013 0.000 0.218 238 A C 2.213 179.839 177.584 0.070 0.000 1.169 238 A CA 1.431 53.609 52.037 0.235 0.000 0.635 238 A CB -0.305 18.816 19.000 0.202 0.000 0.810 238 A HN 0.472 nan 8.150 nan 0.000 0.445 239 K N -1.845 118.581 120.400 0.042 0.000 2.284 239 K HA 0.121 4.433 4.320 -0.013 0.000 0.198 239 K C -0.372 176.258 176.600 0.051 0.000 1.048 239 K CA 0.367 56.674 56.287 0.033 0.000 0.987 239 K CB 0.246 32.774 32.500 0.047 0.000 0.800 239 K HN 0.391 nan 8.250 nan 0.000 0.486 240 C N 2.074 121.380 119.300 0.009 0.000 2.321 240 C HA 0.401 4.853 4.460 -0.013 0.000 0.323 240 C C -0.856 174.175 174.990 0.069 0.000 1.191 240 C CA -1.010 58.102 59.018 0.157 0.000 1.455 240 C CB 0.266 27.991 27.740 -0.025 0.000 2.083 240 C HN 0.300 nan 8.230 nan 0.000 0.442 241 Q N 2.543 122.372 119.800 0.049 0.000 2.330 241 Q HA 0.617 4.949 4.340 -0.013 0.000 0.269 241 Q C -0.448 175.306 176.000 -0.410 0.000 1.022 241 Q CA -0.106 55.629 55.803 -0.113 0.000 0.796 241 Q CB 1.598 30.313 28.738 -0.039 0.000 1.271 241 Q HN 0.853 nan 8.270 nan 0.000 0.450 242 H N 0.806 119.577 119.070 -0.498 0.000 3.064 242 H HA 0.070 4.617 4.556 -0.014 0.000 0.352 242 H C 0.182 175.340 175.328 -0.284 0.000 1.260 242 H CA -0.309 55.376 56.048 -0.606 0.000 1.160 242 H CB 2.011 31.163 29.762 -1.016 0.000 1.879 242 H HN 0.700 nan 8.280 nan 0.000 0.544 243 E N 2.595 122.319 120.200 -0.793 0.000 2.169 243 E HA -0.226 4.116 4.350 -0.013 0.000 0.202 243 E C -0.060 176.442 176.600 -0.163 0.000 1.016 243 E CA 2.285 58.418 56.400 -0.446 0.000 0.817 243 E CB -0.027 29.367 29.700 -0.510 0.000 0.736 243 E HN 0.609 nan 8.360 nan 0.000 0.462 244 N N -0.751 117.988 118.700 0.066 0.000 2.328 244 N HA 0.272 5.004 4.740 -0.013 0.000 0.247 244 N C -1.135 174.460 175.510 0.142 0.000 1.165 244 N CA -0.149 52.985 53.050 0.140 0.000 0.873 244 N CB 0.654 39.243 38.487 0.169 0.000 1.125 244 N HN 0.036 nan 8.380 nan 0.000 0.513 245 L N 0.585 121.882 121.223 0.123 0.000 2.381 245 L HA 0.545 4.877 4.340 -0.013 0.000 0.268 245 L C 0.245 177.202 176.870 0.145 0.000 0.997 245 L CA -1.538 53.413 54.840 0.185 0.000 0.818 245 L CB 1.770 43.916 42.059 0.144 0.000 1.310 245 L HN -0.102 nan 8.230 nan 0.000 0.416 246 V N -0.775 119.267 119.914 0.213 0.000 2.999 246 V HA 0.172 4.284 4.120 -0.013 0.000 0.307 246 V C 0.048 176.265 176.094 0.206 0.000 1.084 246 V CA -0.343 62.059 62.300 0.169 0.000 1.155 246 V CB 0.939 32.835 31.823 0.122 0.000 0.975 246 V HN 0.943 nan 8.190 nan 0.000 0.490 247 E N 2.832 123.149 120.200 0.196 0.000 2.134 247 E HA 0.453 4.795 4.350 -0.013 0.000 0.278 247 E C -0.873 175.884 176.600 0.262 0.000 0.959 247 E CA -0.983 55.535 56.400 0.196 0.000 0.783 247 E CB 1.618 31.399 29.700 0.135 0.000 1.095 247 E HN 0.822 nan 8.360 nan 0.000 0.399 248 L N 5.464 126.803 121.223 0.193 0.000 2.367 248 L HA 0.136 4.468 4.340 -0.013 0.000 0.275 248 L C 0.044 176.953 176.870 0.066 0.000 1.129 248 L CA 0.474 55.270 54.840 -0.073 0.000 0.839 248 L CB 0.692 42.468 42.059 -0.470 0.000 1.133 248 L HN 0.839 nan 8.230 nan 0.000 0.453 249 L N 4.222 125.474 121.223 0.049 0.000 2.357 249 L HA 0.484 4.816 4.340 -0.013 0.000 0.211 249 L C 0.977 178.078 176.870 0.385 0.000 1.075 249 L CA 0.488 55.475 54.840 0.245 0.000 0.830 249 L CB -0.063 42.129 42.059 0.222 0.000 0.996 249 L HN 0.857 nan 8.230 nan 0.000 0.467 250 G N -0.439 108.542 108.800 0.301 0.000 2.321 250 G HA2 0.357 4.309 3.960 -0.013 0.000 0.296 250 G HA3 0.357 4.309 3.960 -0.013 0.000 0.296 250 G C -1.991 173.132 174.900 0.371 0.000 1.287 250 G CA -0.403 44.932 45.100 0.391 0.000 0.846 250 G HN -0.048 nan 8.290 nan 0.000 0.508 251 F N -1.505 118.622 119.950 0.295 0.000 2.662 251 F HA 0.907 5.426 4.527 -0.013 0.000 0.312 251 F C -0.480 175.542 175.800 0.370 0.000 1.113 251 F CA -1.209 56.949 58.000 0.264 0.000 0.951 251 F CB 1.798 40.864 39.000 0.109 0.000 1.344 251 F HN 0.714 nan 8.300 nan 0.000 0.462 252 S N -0.059 115.971 115.700 0.551 0.000 2.526 252 S HA 0.666 5.128 4.470 -0.013 0.000 0.293 252 S C -0.379 174.459 174.600 0.397 0.000 1.092 252 S CA 0.086 58.517 58.200 0.385 0.000 0.980 252 S CB 1.362 64.766 63.200 0.340 0.000 1.048 252 S HN 1.266 nan 8.310 nan 0.000 0.483 253 S N 2.025 117.886 115.700 0.269 0.000 3.082 253 S HA 0.165 4.627 4.470 -0.013 0.000 0.253 253 S C 0.215 174.827 174.600 0.020 0.000 0.961 253 S CA -0.255 58.003 58.200 0.097 0.000 1.129 253 S CB 0.040 63.369 63.200 0.216 0.000 1.083 253 S HN 0.754 nan 8.310 nan 0.000 0.605 254 D N 0.980 121.400 120.400 0.034 0.000 2.392 254 D HA 0.216 4.848 4.640 -0.013 0.000 0.206 254 D C 0.927 177.179 176.300 -0.079 0.000 1.046 254 D CA 0.273 54.284 54.000 0.017 0.000 0.865 254 D CB -0.148 40.706 40.800 0.090 0.000 0.969 254 D HN 0.421 nan 8.370 nan 0.000 0.509 255 G N 0.977 109.611 108.800 -0.277 0.000 2.702 255 G HA2 0.294 4.246 3.960 -0.013 0.000 0.254 255 G HA3 0.294 4.246 3.960 -0.013 0.000 0.254 255 G C 0.095 174.492 174.900 -0.838 0.000 1.380 255 G CA -0.043 44.595 45.100 -0.769 0.000 1.042 255 G HN 0.077 nan 8.290 nan 0.000 0.557 256 D N -1.113 118.595 120.400 -1.152 0.000 2.355 256 D HA 0.168 4.800 4.640 -0.013 0.000 0.218 256 D C -0.481 175.488 176.300 -0.551 0.000 1.004 256 D CA 0.294 53.917 54.000 -0.628 0.000 0.880 256 D CB 0.326 40.903 40.800 -0.371 0.000 0.911 256 D HN 0.239 nan 8.370 nan 0.000 0.528 257 D N -0.303 119.645 120.400 -0.754 0.000 2.879 257 D HA 0.308 4.940 4.640 -0.013 0.000 0.236 257 D C -0.629 175.514 176.300 -0.262 0.000 1.171 257 D CA -0.576 53.207 54.000 -0.362 0.000 0.868 257 D CB 1.952 42.636 40.800 -0.194 0.000 1.598 257 D HN -0.071 nan 8.370 nan 0.000 0.497 258 L N 1.230 122.294 121.223 -0.266 0.000 2.485 258 L HA 0.298 4.630 4.340 -0.013 0.000 0.275 258 L C -0.390 176.456 176.870 -0.040 0.000 1.207 258 L CA 0.063 54.700 54.840 -0.339 0.000 0.855 258 L CB 0.223 41.809 42.059 -0.789 0.000 1.114 258 L HN 0.373 nan 8.230 nan 0.000 0.485 259 C N 4.102 123.507 119.300 0.175 0.000 2.547 259 C HA 0.651 5.103 4.460 -0.013 0.000 0.313 259 C C -0.165 175.094 174.990 0.449 0.000 1.191 259 C CA -0.776 58.428 59.018 0.309 0.000 1.474 259 C CB 1.538 29.460 27.740 0.303 0.000 2.081 259 C HN 0.593 nan 8.230 nan 0.000 0.476 260 L N 3.082 124.498 121.223 0.321 0.000 2.362 260 L HA 0.759 5.091 4.340 -0.013 0.000 0.275 260 L C -0.725 176.099 176.870 -0.077 0.000 0.998 260 L CA -0.491 54.417 54.840 0.114 0.000 0.820 260 L CB 1.739 43.828 42.059 0.050 0.000 1.270 260 L HN 0.350 nan 8.230 nan 0.000 0.415 261 V N 2.945 122.703 119.914 -0.259 0.000 2.448 261 V HA 0.486 4.598 4.120 -0.013 0.000 0.295 261 V C -0.895 174.986 176.094 -0.356 0.000 1.025 261 V CA -0.637 61.530 62.300 -0.221 0.000 0.859 261 V CB 1.289 32.943 31.823 -0.282 0.000 0.988 261 V HN 0.453 nan 8.190 nan 0.000 0.431 262 Y N 1.891 122.234 120.300 0.072 0.000 2.598 262 Y HA 0.595 5.137 4.550 -0.013 0.000 0.340 262 Y C 0.263 176.217 175.900 0.090 0.000 1.038 262 Y CA -1.295 56.855 58.100 0.084 0.000 1.100 262 Y CB 1.563 40.073 38.460 0.083 0.000 1.281 262 Y HN 0.331 nan 8.280 nan 0.000 0.488 263 V N 2.014 122.088 119.914 0.265 0.000 2.599 263 V HA -0.177 3.935 4.120 -0.013 0.000 0.300 263 V C -0.271 175.944 176.094 0.201 0.000 1.034 263 V CA -0.093 62.320 62.300 0.188 0.000 1.115 263 V CB -0.475 31.426 31.823 0.131 0.000 0.934 263 V HN 0.674 nan 8.190 nan 0.000 0.485 264 Y N 6.434 126.775 120.300 0.068 0.000 2.544 264 Y HA 0.182 4.724 4.550 -0.013 0.000 0.330 264 Y C 0.438 176.344 175.900 0.011 0.000 1.136 264 Y CA -0.258 57.869 58.100 0.046 0.000 1.417 264 Y CB 0.464 38.950 38.460 0.043 0.000 1.229 264 Y HN 0.493 nan 8.280 nan 0.000 0.532 265 M N 10.080 129.341 119.600 -0.566 0.000 2.103 265 M HA 0.187 4.659 4.480 -0.013 0.000 0.350 265 M C -1.830 173.947 176.300 -0.872 0.000 1.100 265 M CA -2.399 52.561 55.300 -0.568 0.000 1.042 265 M CB 0.796 33.214 32.600 -0.304 0.000 1.368 265 M HN 0.534 nan 8.290 nan 0.000 0.404 266 P HA -0.113 nan 4.420 nan 0.000 0.221 266 P C 0.503 177.592 177.300 -0.352 0.000 1.145 266 P CA 1.333 64.040 63.100 -0.656 0.000 0.795 266 P CB 0.294 31.831 31.700 -0.272 0.000 0.775 267 N N -0.696 117.767 118.700 -0.394 0.000 2.235 267 N HA 0.124 4.856 4.740 -0.013 0.000 0.209 267 N C 1.279 176.675 175.510 -0.190 0.000 1.122 267 N CA 0.818 53.670 53.050 -0.330 0.000 0.845 267 N CB 0.660 38.726 38.487 -0.702 0.000 1.004 267 N HN 0.132 nan 8.380 nan 0.000 0.499 268 G N 1.250 109.936 108.800 -0.189 0.000 2.564 268 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.273 268 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.273 268 G C -0.062 174.782 174.900 -0.093 0.000 1.242 268 G CA 0.234 45.265 45.100 -0.115 0.000 0.951 268 G HN 0.480 nan 8.290 nan 0.000 0.564 269 S N -0.620 115.047 115.700 -0.054 0.000 2.654 269 S HA 0.590 5.052 4.470 -0.013 0.000 0.283 269 S C 1.309 175.906 174.600 -0.005 0.000 1.180 269 S CA 0.245 58.420 58.200 -0.043 0.000 1.021 269 S CB 1.871 65.044 63.200 -0.046 0.000 1.018 269 S HN 1.806 nan 8.310 nan 0.000 0.532 270 L N 1.776 123.000 121.223 0.001 0.000 2.079 270 L HA -0.021 4.311 4.340 -0.013 0.000 0.210 270 L C 2.085 178.976 176.870 0.035 0.000 1.081 270 L CA 1.705 56.563 54.840 0.031 0.000 0.752 270 L CB -1.195 40.879 42.059 0.026 0.000 0.896 270 L HN 0.878 nan 8.230 nan 0.000 0.433 271 L N -0.373 120.863 121.223 0.022 0.000 1.990 271 L HA -0.264 4.068 4.340 -0.013 0.000 0.213 271 L C 2.063 178.953 176.870 0.033 0.000 1.072 271 L CA 2.247 57.107 54.840 0.033 0.000 0.755 271 L CB -0.911 41.162 42.059 0.023 0.000 0.889 271 L HN 0.338 nan 8.230 nan 0.000 0.432 272 D N -1.055 119.359 120.400 0.023 0.000 2.144 272 D HA -0.111 4.521 4.640 -0.013 0.000 0.200 272 D C 2.286 178.612 176.300 0.044 0.000 0.978 272 D CA 0.740 54.756 54.000 0.027 0.000 0.833 272 D CB -0.160 40.649 40.800 0.015 0.000 0.961 272 D HN 0.284 nan 8.370 nan 0.000 0.470 273 R N 0.372 120.907 120.500 0.059 0.000 2.090 273 R HA 0.049 4.381 4.340 -0.013 0.000 0.228 273 R C 2.539 178.878 176.300 0.065 0.000 1.110 273 R CA 0.197 56.349 56.100 0.086 0.000 0.973 273 R CB -0.890 29.497 30.300 0.146 0.000 0.869 273 R HN 0.297 nan 8.270 nan 0.000 0.440 274 L N 1.169 122.425 121.223 0.057 0.000 2.083 274 L HA -0.146 4.186 4.340 -0.013 0.000 0.209 274 L C 2.310 179.207 176.870 0.045 0.000 1.083 274 L CA 1.709 56.579 54.840 0.051 0.000 0.752 274 L CB -0.424 41.666 42.059 0.052 0.000 0.899 274 L HN 0.244 nan 8.230 nan 0.000 0.433 275 S N -2.249 113.476 115.700 0.042 0.000 2.558 275 S HA -0.075 4.387 4.470 -0.013 0.000 0.217 275 S C 1.158 175.779 174.600 0.036 0.000 0.975 275 S CA 0.182 58.404 58.200 0.037 0.000 0.912 275 S CB -0.490 62.730 63.200 0.033 0.000 0.776 275 S HN 0.482 nan 8.310 nan 0.000 0.526 276 C N 0.813 120.137 119.300 0.041 0.000 4.365 276 C HA -0.140 4.312 4.460 -0.013 0.000 0.299 276 C C 0.438 175.450 174.990 0.038 0.000 1.409 276 C CA -0.103 58.939 59.018 0.041 0.000 2.007 276 C CB -3.157 24.604 27.740 0.035 0.000 1.264 276 C HN 0.838 nan 8.230 nan 0.000 0.777 277 L N 1.756 123.001 121.223 0.036 0.000 2.559 277 L HA 0.224 4.556 4.340 -0.013 0.000 0.282 277 L C 1.117 178.006 176.870 0.032 0.000 1.232 277 L CA 1.949 56.807 54.840 0.030 0.000 0.885 277 L CB 0.220 42.293 42.059 0.025 0.000 1.131 277 L HN 0.504 nan 8.230 nan 0.000 0.498 278 D N 2.921 123.337 120.400 0.027 0.000 2.978 278 D HA -0.213 4.419 4.640 -0.013 0.000 0.205 278 D C 0.927 177.245 176.300 0.030 0.000 1.093 278 D CA 1.462 55.479 54.000 0.028 0.000 1.006 278 D CB -1.495 39.322 40.800 0.029 0.000 1.116 278 D HN 1.342 nan 8.370 nan 0.000 0.419 279 G N -0.435 108.383 108.800 0.031 0.000 2.130 279 G HA2 -0.221 3.731 3.960 -0.013 0.000 0.216 279 G HA3 -0.221 3.731 3.960 -0.013 0.000 0.216 279 G C 0.382 175.304 174.900 0.037 0.000 0.999 279 G CA 0.918 46.037 45.100 0.031 0.000 0.686 279 G HN 0.980 nan 8.290 nan 0.000 0.515 280 T N -0.065 114.517 114.554 0.046 0.000 2.898 280 T HA 0.575 4.917 4.350 -0.013 0.000 0.301 280 T C -1.584 173.146 174.700 0.050 0.000 1.049 280 T CA -0.859 61.277 62.100 0.060 0.000 1.095 280 T CB 1.731 70.650 68.868 0.084 0.000 0.976 280 T HN 0.207 nan 8.240 nan 0.000 0.539 281 P HA 0.287 nan 4.420 nan 0.000 0.271 281 P C -2.573 174.732 177.300 0.009 0.000 1.218 281 P CA -1.384 61.729 63.100 0.022 0.000 0.780 281 P CB -0.820 30.887 31.700 0.012 0.000 0.901 282 P HA 0.141 nan 4.420 nan 0.000 0.269 282 P C -0.224 177.057 177.300 -0.031 0.000 1.209 282 P CA 0.063 63.164 63.100 0.003 0.000 0.776 282 P CB 0.324 32.032 31.700 0.014 0.000 0.876 283 L N 1.545 122.748 121.223 -0.034 0.000 2.367 283 L HA 0.156 4.488 4.340 -0.013 0.000 0.275 283 L C 1.216 178.075 176.870 -0.019 0.000 1.129 283 L CA -0.273 54.514 54.840 -0.087 0.000 0.839 283 L CB 0.188 42.202 42.059 -0.075 0.000 1.133 283 L HN 0.473 nan 8.230 nan 0.000 0.453 284 S N 2.547 118.227 115.700 -0.033 0.000 2.589 284 S HA -0.031 4.431 4.470 -0.013 0.000 0.265 284 S C 0.955 175.635 174.600 0.133 0.000 1.342 284 S CA -0.602 57.637 58.200 0.064 0.000 1.005 284 S CB 0.648 63.883 63.200 0.058 0.000 0.909 284 S HN 0.855 nan 8.310 nan 0.000 0.555 285 W N 1.721 123.028 121.300 0.012 0.000 2.338 285 W HA -0.259 4.397 4.660 -0.008 0.000 0.304 285 W C 2.026 178.570 176.519 0.040 0.000 1.212 285 W CA 2.062 59.419 57.345 0.021 0.000 1.264 285 W CB -0.643 28.833 29.460 0.027 0.000 1.142 285 W HN 1.100 nan 8.180 nan 0.000 0.512 286 H N 0.297 119.352 119.070 -0.024 0.000 2.319 286 H HA -0.231 4.317 4.556 -0.014 0.000 0.299 286 H C 2.359 177.580 175.328 -0.178 0.000 1.092 286 H CA 3.271 59.248 56.048 -0.119 0.000 1.302 286 H CB -0.640 29.104 29.762 -0.031 0.000 1.373 286 H HN 0.086 nan 8.280 nan 0.000 0.497 287 M N -0.486 119.015 119.600 -0.165 0.000 2.175 287 M HA -0.109 4.363 4.480 -0.013 0.000 0.264 287 M C 2.450 178.602 176.300 -0.246 0.000 1.063 287 M CA 1.561 56.726 55.300 -0.225 0.000 1.119 287 M CB -0.057 32.411 32.600 -0.220 0.000 1.377 287 M HN 0.216 nan 8.290 nan 0.000 0.415 288 R N -0.484 119.855 120.500 -0.268 0.000 2.096 288 R HA -0.105 4.227 4.340 -0.013 0.000 0.235 288 R C 2.323 178.349 176.300 -0.456 0.000 1.127 288 R CA 1.482 57.394 56.100 -0.312 0.000 0.968 288 R CB -0.675 29.459 30.300 -0.278 0.000 0.861 288 R HN 0.433 nan 8.270 nan 0.000 0.440 289 C N 0.753 119.653 119.300 -0.667 0.000 2.429 289 C HA -0.087 4.365 4.460 -0.013 0.000 0.277 289 C C 2.603 177.400 174.990 -0.321 0.000 1.262 289 C CA 0.626 59.308 59.018 -0.560 0.000 1.733 289 C CB -0.609 26.773 27.740 -0.597 0.000 2.010 289 C HN 0.500 nan 8.230 nan 0.000 0.483 290 K N 0.865 121.073 120.400 -0.319 0.000 2.057 290 K HA -0.105 4.207 4.320 -0.013 0.000 0.206 290 K C 1.787 178.316 176.600 -0.118 0.000 1.050 290 K CA 1.528 57.689 56.287 -0.209 0.000 0.935 290 K CB -0.257 32.105 32.500 -0.230 0.000 0.715 290 K HN 0.443 nan 8.250 nan 0.000 0.439 291 I N 1.344 121.847 120.570 -0.111 0.000 2.179 291 I HA -0.251 3.911 4.170 -0.013 0.000 0.242 291 I C 2.563 178.677 176.117 -0.004 0.000 1.088 291 I CA 1.224 62.501 61.300 -0.038 0.000 1.357 291 I CB -0.391 37.596 38.000 -0.022 0.000 1.051 291 I HN 0.285 nan 8.210 nan 0.000 0.409 292 A N 0.255 123.054 122.820 -0.034 0.000 1.892 292 A HA -0.297 4.015 4.320 -0.013 0.000 0.218 292 A C 2.263 179.920 177.584 0.121 0.000 1.188 292 A CA 1.897 53.972 52.037 0.064 0.000 0.631 292 A CB -0.704 18.270 19.000 -0.043 0.000 0.822 292 A HN 0.507 nan 8.150 nan 0.000 0.447 293 Q N -0.924 118.885 119.800 0.015 0.000 2.046 293 Q HA -0.064 4.268 4.340 -0.013 0.000 0.200 293 Q C 2.298 178.301 176.000 0.004 0.000 0.975 293 Q CA 1.103 56.912 55.803 0.011 0.000 0.836 293 Q CB -0.485 28.237 28.738 -0.026 0.000 0.896 293 Q HN 0.676 nan 8.270 nan 0.000 0.428 294 G N 1.160 109.959 108.800 -0.002 0.000 2.459 294 G HA2 -0.305 3.647 3.960 -0.013 0.000 0.217 294 G HA3 -0.305 3.647 3.960 -0.013 0.000 0.217 294 G C 1.547 176.439 174.900 -0.014 0.000 1.183 294 G CA 1.099 46.201 45.100 0.003 0.000 0.776 294 G HN 0.430 nan 8.290 nan 0.000 0.552 295 A N 1.264 124.079 122.820 -0.009 0.000 1.892 295 A HA 0.107 4.419 4.320 -0.013 0.000 0.218 295 A C 2.859 180.252 177.584 -0.318 0.000 1.188 295 A CA 2.780 54.769 52.037 -0.080 0.000 0.631 295 A CB -0.993 18.069 19.000 0.103 0.000 0.822 295 A HN 0.991 nan 8.150 nan 0.000 0.447 296 A N 0.009 122.622 122.820 -0.345 0.000 1.940 296 A HA -0.216 4.096 4.320 -0.013 0.000 0.219 296 A C 1.902 179.322 177.584 -0.273 0.000 1.176 296 A CA 1.906 53.662 52.037 -0.468 0.000 0.631 296 A CB -0.653 18.226 19.000 -0.202 0.000 0.814 296 A HN 0.577 nan 8.150 nan 0.000 0.446 297 N N 0.216 118.835 118.700 -0.135 0.000 2.142 297 N HA -0.093 4.639 4.740 -0.013 0.000 0.186 297 N C 1.832 177.234 175.510 -0.179 0.000 1.023 297 N CA 1.463 54.468 53.050 -0.074 0.000 0.852 297 N CB -0.861 37.672 38.487 0.077 0.000 0.998 297 N HN 0.469 nan 8.380 nan 0.000 0.424 298 G N 1.282 110.002 108.800 -0.134 0.000 2.418 298 G HA2 -0.143 3.809 3.960 -0.013 0.000 0.217 298 G HA3 -0.143 3.809 3.960 -0.013 0.000 0.217 298 G C 1.630 176.449 174.900 -0.135 0.000 1.158 298 G CA 0.392 45.417 45.100 -0.124 0.000 0.771 298 G HN 0.265 nan 8.290 nan 0.000 0.545 299 I N 0.895 121.316 120.570 -0.249 0.000 2.226 299 I HA -0.177 3.985 4.170 -0.013 0.000 0.245 299 I C 2.578 178.443 176.117 -0.421 0.000 1.100 299 I CA 1.353 62.432 61.300 -0.369 0.000 1.374 299 I CB -0.322 37.344 38.000 -0.555 0.000 1.057 299 I HN 0.188 nan 8.210 nan 0.000 0.413 300 N N 1.313 119.821 118.700 -0.320 0.000 2.069 300 N HA -0.283 4.449 4.740 -0.013 0.000 0.191 300 N C 1.892 177.315 175.510 -0.146 0.000 1.031 300 N CA 1.528 54.449 53.050 -0.215 0.000 0.852 300 N CB -0.353 38.048 38.487 -0.143 0.000 1.018 300 N HN 0.258 nan 8.380 nan 0.000 0.423 301 F N 0.874 120.630 119.950 -0.323 0.000 2.091 301 F HA -0.133 4.386 4.527 -0.014 0.000 0.299 301 F C 1.897 177.611 175.800 -0.144 0.000 1.103 301 F CA 1.408 59.226 58.000 -0.303 0.000 1.228 301 F CB -0.420 38.226 39.000 -0.589 0.000 0.984 301 F HN 0.093 nan 8.300 nan 0.000 0.477 302 L N -0.615 120.584 121.223 -0.040 0.000 2.012 302 L HA -0.300 4.032 4.340 -0.013 0.000 0.210 302 L C 2.579 179.502 176.870 0.089 0.000 1.073 302 L CA 1.978 56.839 54.840 0.036 0.000 0.748 302 L CB -1.066 41.112 42.059 0.198 0.000 0.891 302 L HN 0.268 nan 8.230 nan 0.000 0.431 303 H N -0.858 118.158 119.070 -0.090 0.000 2.389 303 H HA -0.142 4.406 4.556 -0.013 0.000 0.299 303 H C 2.130 177.302 175.328 -0.259 0.000 1.081 303 H CA 0.863 56.842 56.048 -0.114 0.000 1.345 303 H CB 0.231 29.946 29.762 -0.078 0.000 1.393 303 H HN 0.414 nan 8.280 nan 0.000 0.520 304 E N 0.671 120.765 120.200 -0.176 0.000 2.153 304 E HA -0.110 4.232 4.350 -0.013 0.000 0.194 304 E C 1.044 177.359 176.600 -0.476 0.000 0.988 304 E CA 0.568 56.774 56.400 -0.322 0.000 0.811 304 E CB 0.108 29.639 29.700 -0.282 0.000 0.746 304 E HN 0.435 nan 8.360 nan 0.000 0.466 305 N N 0.410 118.857 118.700 -0.423 0.000 2.295 305 N HA -0.020 4.712 4.740 -0.013 0.000 0.221 305 N C -0.802 174.717 175.510 0.015 0.000 1.129 305 N CA 0.098 52.995 53.050 -0.255 0.000 0.836 305 N CB 0.364 38.641 38.487 -0.351 0.000 1.040 305 N HN 0.237 nan 8.380 nan 0.000 0.494 306 H N -0.541 118.521 119.070 -0.014 0.000 2.741 306 H HA -0.173 4.375 4.556 -0.013 0.000 0.305 306 H C -0.673 174.565 175.328 -0.150 0.000 1.169 306 H CA 0.909 56.915 56.048 -0.070 0.000 1.144 306 H CB -2.098 27.603 29.762 -0.101 0.000 1.397 306 H HN 0.511 nan 8.280 nan 0.000 0.409 307 H N -0.439 118.667 119.070 0.060 0.000 2.489 307 H HA 0.520 5.068 4.556 -0.013 0.000 0.343 307 H C 0.479 175.896 175.328 0.148 0.000 1.086 307 H CA -0.535 55.568 56.048 0.093 0.000 1.198 307 H CB 1.138 30.954 29.762 0.089 0.000 1.490 307 H HN 0.134 nan 8.280 nan 0.000 0.504 308 I N 3.017 123.706 120.570 0.199 0.000 2.336 308 I HA 0.073 4.235 4.170 -0.013 0.000 0.292 308 I C 1.378 177.652 176.117 0.263 0.000 0.991 308 I CA -0.408 61.011 61.300 0.198 0.000 1.227 308 I CB 1.328 39.373 38.000 0.076 0.000 1.366 308 I HN 0.750 nan 8.210 nan 0.000 0.466 309 H N 6.953 126.159 119.070 0.227 0.000 2.307 309 H HA 0.024 4.573 4.556 -0.013 0.000 0.303 309 H C 1.005 176.400 175.328 0.112 0.000 1.073 309 H CA 1.852 58.007 56.048 0.178 0.000 1.338 309 H CB 0.443 30.280 29.762 0.124 0.000 1.389 309 H HN 0.625 nan 8.280 nan 0.000 0.503 310 R N -0.793 119.873 120.500 0.277 0.000 3.653 310 R HA -0.156 4.176 4.340 -0.013 0.000 0.485 310 R C -0.560 175.861 176.300 0.201 0.000 0.840 310 R CA 1.143 57.351 56.100 0.180 0.000 1.409 310 R CB -1.541 28.814 30.300 0.093 0.000 2.089 310 R HN 0.346 nan 8.270 nan 0.000 0.482 311 D N 0.451 121.068 120.400 0.361 0.000 3.078 311 D HA 0.197 4.829 4.640 -0.013 0.000 0.363 311 D C -0.511 175.860 176.300 0.117 0.000 1.391 311 D CA -0.275 53.862 54.000 0.228 0.000 0.754 311 D CB 0.293 41.192 40.800 0.164 0.000 1.238 311 D HN 0.030 nan 8.370 nan 0.000 0.500 312 I N 2.650 123.223 120.570 0.004 0.000 2.505 312 I HA 0.137 4.299 4.170 -0.013 0.000 0.287 312 I C 0.709 176.662 176.117 -0.273 0.000 1.104 312 I CA 0.473 61.646 61.300 -0.211 0.000 1.387 312 I CB -0.304 37.646 38.000 -0.083 0.000 1.404 312 I HN 0.229 nan 8.210 nan 0.000 0.528 313 K N 2.626 122.777 120.400 -0.415 0.000 2.579 313 K HA 0.390 4.702 4.320 -0.013 0.000 0.284 313 K C 0.473 176.859 176.600 -0.356 0.000 0.990 313 K CA -0.629 55.189 56.287 -0.783 0.000 0.880 313 K CB 1.046 32.729 32.500 -1.362 0.000 1.488 313 K HN 0.250 nan 8.250 nan 0.000 0.425 314 S N -0.075 115.502 115.700 -0.206 0.000 2.419 314 S HA -0.156 4.306 4.470 -0.013 0.000 0.233 314 S C 2.021 176.579 174.600 -0.070 0.000 1.016 314 S CA 0.919 59.092 58.200 -0.044 0.000 0.974 314 S CB -0.589 62.650 63.200 0.065 0.000 0.786 314 S HN 0.662 nan 8.310 nan 0.000 0.492 315 A N 2.461 125.218 122.820 -0.105 0.000 2.019 315 A HA -0.011 4.301 4.320 -0.013 0.000 0.219 315 A C 1.790 179.306 177.584 -0.113 0.000 1.164 315 A CA 1.389 53.372 52.037 -0.091 0.000 0.644 315 A CB -0.519 18.428 19.000 -0.088 0.000 0.805 315 A HN 0.544 nan 8.150 nan 0.000 0.449 316 N N -0.579 118.030 118.700 -0.152 0.000 2.235 316 N HA 0.247 4.979 4.740 -0.013 0.000 0.209 316 N C -0.585 174.825 175.510 -0.166 0.000 1.122 316 N CA 0.192 53.146 53.050 -0.161 0.000 0.845 316 N CB 0.320 38.707 38.487 -0.166 0.000 1.004 316 N HN 0.437 nan 8.380 nan 0.000 0.499 317 I N 1.595 122.092 120.570 -0.121 0.000 2.359 317 I HA 0.254 4.416 4.170 -0.013 0.000 0.284 317 I C -0.125 175.950 176.117 -0.070 0.000 1.018 317 I CA -0.425 60.824 61.300 -0.086 0.000 1.173 317 I CB 1.185 39.159 38.000 -0.043 0.000 1.326 317 I HN -0.278 nan 8.210 nan 0.000 0.462 318 L N 6.581 127.755 121.223 -0.081 0.000 2.416 318 L HA 0.599 4.931 4.340 -0.013 0.000 0.262 318 L C -0.522 176.295 176.870 -0.088 0.000 1.093 318 L CA -0.891 53.893 54.840 -0.094 0.000 0.801 318 L CB 1.308 43.295 42.059 -0.120 0.000 1.191 318 L HN 0.425 nan 8.230 nan 0.000 0.459 319 L N 1.217 122.361 121.223 -0.131 0.000 2.406 319 L HA 0.323 4.655 4.340 -0.013 0.000 0.272 319 L C -0.558 176.143 176.870 -0.282 0.000 0.980 319 L CA -0.863 53.881 54.840 -0.160 0.000 0.831 319 L CB 1.800 43.788 42.059 -0.119 0.000 1.253 319 L HN 0.620 nan 8.230 nan 0.000 0.406 320 D N 1.248 121.506 120.400 -0.237 0.000 2.425 320 D HA -0.012 4.620 4.640 -0.013 0.000 0.274 320 D C 0.977 177.073 176.300 -0.341 0.000 1.242 320 D CA -0.267 53.582 54.000 -0.252 0.000 1.060 320 D CB 0.483 41.198 40.800 -0.142 0.000 1.112 320 D HN 0.665 nan 8.370 nan 0.000 0.561 321 E N -1.119 118.945 120.200 -0.226 0.000 2.267 321 E HA -0.090 4.252 4.350 -0.013 0.000 0.197 321 E C 1.146 177.674 176.600 -0.121 0.000 0.998 321 E CA 1.406 57.697 56.400 -0.182 0.000 0.830 321 E CB -0.347 29.309 29.700 -0.072 0.000 0.751 321 E HN 0.394 nan 8.360 nan 0.000 0.491 322 A N 0.073 122.852 122.820 -0.067 0.000 2.535 322 A HA 0.366 4.678 4.320 -0.013 0.000 0.273 322 A C -0.171 177.527 177.584 0.190 0.000 1.267 322 A CA -0.605 51.479 52.037 0.078 0.000 0.940 322 A CB -0.559 18.471 19.000 0.051 0.000 1.101 322 A HN 0.278 nan 8.150 nan 0.000 0.521 323 F N -0.263 119.667 119.950 -0.034 0.000 3.090 323 F HA -0.195 4.325 4.527 -0.012 0.000 0.282 323 F C 0.577 176.347 175.800 -0.051 0.000 0.923 323 F CA 1.025 59.000 58.000 -0.042 0.000 0.977 323 F CB -2.438 36.541 39.000 -0.036 0.000 0.954 323 F HN 0.166 nan 8.300 nan 0.000 0.695 324 T N 0.752 115.328 114.554 0.036 0.000 2.832 324 T HA 0.596 4.938 4.350 -0.013 0.000 0.296 324 T C 0.629 175.324 174.700 -0.008 0.000 0.968 324 T CA 0.108 62.212 62.100 0.006 0.000 1.107 324 T CB 1.197 70.052 68.868 -0.021 0.000 0.916 324 T HN 0.522 nan 8.240 nan 0.000 0.517 325 A N 3.633 126.454 122.820 0.002 0.000 2.450 325 A HA 0.482 4.794 4.320 -0.013 0.000 0.255 325 A C 0.264 177.844 177.584 -0.006 0.000 1.096 325 A CA -0.162 51.874 52.037 -0.001 0.000 0.778 325 A CB 0.066 19.071 19.000 0.009 0.000 1.031 325 A HN 0.648 nan 8.150 nan 0.000 0.494 326 K N 2.890 123.281 120.400 -0.015 0.000 2.616 326 K HA 0.372 4.684 4.320 -0.013 0.000 0.241 326 K C -0.590 176.008 176.600 -0.003 0.000 0.961 326 K CA -0.389 55.900 56.287 0.003 0.000 0.942 326 K CB 0.806 33.298 32.500 -0.013 0.000 1.153 326 K HN 0.608 nan 8.250 nan 0.000 0.452 327 I N 2.645 123.231 120.570 0.027 0.000 2.710 327 I HA 0.017 4.179 4.170 -0.013 0.000 0.286 327 I C 0.848 176.957 176.117 -0.012 0.000 1.181 327 I CA 0.524 61.808 61.300 -0.026 0.000 1.430 327 I CB -0.124 37.885 38.000 0.014 0.000 1.367 327 I HN 0.690 nan 8.210 nan 0.000 0.577 328 S N 4.130 119.685 115.700 -0.242 0.000 2.740 328 S HA 0.515 4.977 4.470 -0.013 0.000 0.300 328 S C -0.848 173.394 174.600 -0.596 0.000 1.147 328 S CA -0.842 57.138 58.200 -0.366 0.000 0.871 328 S CB 2.538 65.600 63.200 -0.231 0.000 1.173 328 S HN 0.685 nan 8.310 nan 0.000 0.510 329 D N 0.125 120.227 120.400 -0.495 0.000 4.044 329 D HA -0.127 4.505 4.640 -0.013 0.000 0.242 329 D C -1.036 174.914 176.300 -0.584 0.000 1.076 329 D CA 0.506 54.314 54.000 -0.321 0.000 1.171 329 D CB -1.084 39.643 40.800 -0.121 0.000 0.866 329 D HN 0.546 nan 8.370 nan 0.000 0.413 330 F N -0.230 119.665 119.950 -0.091 0.000 2.639 330 F HA 0.263 4.782 4.527 -0.013 0.000 0.302 330 F C 2.327 178.027 175.800 -0.166 0.000 1.097 330 F CA 0.046 57.929 58.000 -0.195 0.000 1.294 330 F CB 0.633 39.580 39.000 -0.089 0.000 1.027 330 F HN 0.364 nan 8.300 nan 0.000 0.550 331 G N 0.467 109.234 108.800 -0.054 0.000 2.462 331 G HA2 -0.173 3.779 3.960 -0.013 0.000 0.220 331 G HA3 -0.173 3.779 3.960 -0.013 0.000 0.220 331 G C 1.461 176.272 174.900 -0.150 0.000 1.121 331 G CA 0.737 45.763 45.100 -0.123 0.000 0.758 331 G HN 0.403 nan 8.290 nan 0.000 0.559 332 L N 0.353 121.492 121.223 -0.140 0.000 2.640 332 L HA 0.372 4.704 4.340 -0.013 0.000 0.230 332 L C 1.641 178.480 176.870 -0.051 0.000 1.123 332 L CA -0.404 54.380 54.840 -0.092 0.000 0.900 332 L CB 0.073 42.103 42.059 -0.048 0.000 1.146 332 L HN 0.184 nan 8.230 nan 0.000 0.484 333 A N 1.134 123.926 122.820 -0.046 0.000 2.498 333 A HA 0.278 4.590 4.320 -0.013 0.000 0.239 333 A C 0.085 177.717 177.584 0.080 0.000 1.068 333 A CA 0.228 52.292 52.037 0.045 0.000 0.766 333 A CB 0.136 19.230 19.000 0.156 0.000 1.003 333 A HN 0.168 nan 8.150 nan 0.000 0.497 334 R N 1.227 121.777 120.500 0.084 0.000 2.437 334 R HA 0.511 4.843 4.340 -0.013 0.000 0.310 334 R C -0.520 175.765 176.300 -0.025 0.000 0.955 334 R CA -0.270 55.847 56.100 0.030 0.000 0.851 334 R CB 1.740 32.046 30.300 0.010 0.000 1.161 334 R HN 0.797 nan 8.270 nan 0.000 0.446 335 A N 2.152 124.893 122.820 -0.132 0.000 2.391 335 A HA 0.193 4.505 4.320 -0.013 0.000 0.316 335 A C 0.515 177.979 177.584 -0.199 0.000 1.381 335 A CA -0.434 51.370 52.037 -0.388 0.000 0.998 335 A CB 0.067 18.734 19.000 -0.554 0.000 1.147 335 A HN 0.655 nan 8.150 nan 0.000 0.545 336 S N 2.958 118.582 115.700 -0.126 0.000 3.324 336 S HA 0.110 4.572 4.470 -0.013 0.000 0.229 336 S C -0.049 174.511 174.600 -0.065 0.000 1.417 336 S CA -0.559 57.614 58.200 -0.045 0.000 1.211 336 S CB -0.446 62.766 63.200 0.020 0.000 1.157 336 S HN 0.674 nan 8.310 nan 0.000 0.491 337 E N 2.066 122.188 120.200 -0.130 0.000 2.820 337 E HA -0.085 4.257 4.350 -0.013 0.000 0.251 337 E C 0.738 177.179 176.600 -0.265 0.000 0.944 337 E CA 0.283 56.567 56.400 -0.192 0.000 0.955 337 E CB 0.241 29.863 29.700 -0.131 0.000 0.904 337 E HN 0.543 nan 8.360 nan 0.000 0.513 338 K N 2.113 122.128 120.400 -0.642 0.000 11.046 338 K HA -0.362 3.950 4.320 -0.013 0.000 0.528 338 K C 1.138 177.594 176.600 -0.240 0.000 0.384 338 K CA 1.989 57.972 56.287 -0.506 0.000 1.939 338 K CB -1.764 30.614 32.500 -0.203 0.000 0.775 338 K HN 0.434 nan 8.250 nan 0.000 1.232 339 F N 0.563 120.387 119.950 -0.209 0.000 2.039 339 F HA -0.239 4.280 4.527 -0.013 0.000 0.296 339 F C 1.731 177.481 175.800 -0.083 0.000 1.119 339 F CA 4.051 61.979 58.000 -0.119 0.000 1.211 339 F CB -0.700 38.243 39.000 -0.094 0.000 0.956 339 F HN 0.571 nan 8.300 nan 0.000 0.496 340 A N -0.409 122.474 122.820 0.105 0.000 2.826 340 A HA -0.287 4.025 4.320 -0.013 0.000 0.274 340 A C 0.544 178.124 177.584 -0.007 0.000 1.443 340 A CA 1.348 53.413 52.037 0.047 0.000 0.833 340 A CB -2.162 16.881 19.000 0.071 0.000 1.023 340 A HN 0.643 nan 8.150 nan 0.000 0.600 348 I N 3.751 124.336 120.570 0.024 0.000 2.505 348 I HA 0.129 4.291 4.170 -0.013 0.000 0.287 348 I C 0.778 176.922 176.117 0.045 0.000 1.104 348 I CA -0.225 61.094 61.300 0.031 0.000 1.387 348 I CB 0.603 38.619 38.000 0.025 0.000 1.404 348 I HN 0.232 nan 8.210 nan 0.000 0.528 349 V N 3.234 123.180 119.914 0.054 0.000 3.074 349 V HA 1.113 5.225 4.120 -0.013 0.000 0.314 349 V C 0.155 176.301 176.094 0.087 0.000 1.117 349 V CA -0.227 62.120 62.300 0.079 0.000 1.014 349 V CB 1.337 33.212 31.823 0.086 0.000 1.057 349 V HN 1.033 nan 8.190 nan 0.000 0.438 350 G N 0.921 109.786 108.800 0.107 0.000 2.331 350 G HA2 0.292 4.244 3.960 -0.013 0.000 0.402 350 G HA3 0.292 4.244 3.960 -0.013 0.000 0.402 350 G C -0.629 174.333 174.900 0.103 0.000 1.275 350 G CA -0.270 44.895 45.100 0.109 0.000 1.003 350 G HN 1.241 nan 8.290 nan 0.000 0.500 351 T N 1.379 116.008 114.554 0.124 0.000 2.821 351 T HA 0.524 4.866 4.350 -0.013 0.000 0.307 351 T C 1.652 176.474 174.700 0.203 0.000 1.034 351 T CA 0.435 62.627 62.100 0.154 0.000 0.953 351 T CB 1.257 70.224 68.868 0.164 0.000 0.968 351 T HN 0.745 nan 8.240 nan 0.000 0.462 352 T N 3.140 117.771 114.554 0.128 0.000 2.624 352 T HA -0.284 4.058 4.350 -0.013 0.000 0.266 352 T C 2.288 177.043 174.700 0.091 0.000 1.050 352 T CA 2.020 64.174 62.100 0.092 0.000 1.163 352 T CB -0.335 68.564 68.868 0.052 0.000 0.861 352 T HN 0.752 nan 8.240 nan 0.000 0.443 353 A N -0.623 122.241 122.820 0.073 0.000 2.172 353 A HA 0.023 4.335 4.320 -0.013 0.000 0.216 353 A C 1.662 179.143 177.584 -0.173 0.000 1.154 353 A CA 1.035 53.030 52.037 -0.071 0.000 0.701 353 A CB -0.597 18.304 19.000 -0.165 0.000 0.789 353 A HN 0.702 nan 8.150 nan 0.000 0.465 354 Y N -1.637 118.713 120.300 0.082 0.000 2.462 354 Y HA 0.360 4.902 4.550 -0.013 0.000 0.253 354 Y C 0.930 176.952 175.900 0.203 0.000 1.095 354 Y CA -0.295 57.877 58.100 0.120 0.000 1.283 354 Y CB 0.097 38.610 38.460 0.088 0.000 1.138 354 Y HN 0.104 nan 8.280 nan 0.000 0.522 355 M N 0.992 120.756 119.600 0.274 0.000 2.228 355 M HA 0.310 4.782 4.480 -0.013 0.000 0.351 355 M C 0.543 176.855 176.300 0.019 0.000 1.233 355 M CA -0.428 54.974 55.300 0.170 0.000 1.129 355 M CB 0.668 33.327 32.600 0.099 0.000 1.604 355 M HN 0.168 nan 8.290 nan 0.000 0.457 356 A N 5.244 127.977 122.820 -0.145 0.000 2.507 356 A HA 0.193 4.505 4.320 -0.013 0.000 0.235 356 A C -1.694 175.661 177.584 -0.382 0.000 1.070 356 A CA -1.093 50.545 52.037 -0.665 0.000 0.768 356 A CB -0.499 18.273 19.000 -0.380 0.000 1.011 356 A HN 0.637 nan 8.150 nan 0.000 0.502 357 P HA -0.225 nan 4.420 nan 0.000 0.215 357 P C 1.417 178.647 177.300 -0.116 0.000 1.157 357 P CA 1.749 64.733 63.100 -0.193 0.000 0.874 357 P CB 0.032 31.637 31.700 -0.160 0.000 0.790 358 E N 0.356 120.489 120.200 -0.112 0.000 2.106 358 E HA -0.159 4.183 4.350 -0.013 0.000 0.192 358 E C 1.911 178.488 176.600 -0.039 0.000 0.984 358 E CA 1.710 58.076 56.400 -0.057 0.000 0.806 358 E CB -1.244 28.431 29.700 -0.041 0.000 0.750 358 E HN 0.141 nan 8.360 nan 0.000 0.458 359 A N 1.908 124.700 122.820 -0.047 0.000 1.933 359 A HA -0.050 4.262 4.320 -0.013 0.000 0.218 359 A C 2.494 180.075 177.584 -0.005 0.000 1.175 359 A CA 1.217 53.247 52.037 -0.011 0.000 0.628 359 A CB -0.812 18.193 19.000 0.008 0.000 0.814 359 A HN 0.262 nan 8.150 nan 0.000 0.444 360 L N -1.135 120.075 121.223 -0.021 0.000 2.261 360 L HA -0.133 4.199 4.340 -0.013 0.000 0.216 360 L C 2.290 179.157 176.870 -0.005 0.000 1.114 360 L CA 1.009 55.844 54.840 -0.008 0.000 0.777 360 L CB -0.238 41.810 42.059 -0.019 0.000 0.910 360 L HN 0.333 nan 8.230 nan 0.000 0.440 361 R N -0.755 119.739 120.500 -0.011 0.000 2.432 361 R HA 0.209 4.541 4.340 -0.013 0.000 0.260 361 R C 1.072 177.371 176.300 -0.001 0.000 0.935 361 R CA 0.591 56.687 56.100 -0.006 0.000 1.080 361 R CB 0.766 31.059 30.300 -0.011 0.000 1.155 361 R HN 0.350 nan 8.270 nan 0.000 0.531 362 G N 1.372 110.173 108.800 0.002 0.000 2.179 362 G HA2 -0.229 3.723 3.960 -0.013 0.000 0.220 362 G HA3 -0.229 3.723 3.960 -0.013 0.000 0.220 362 G C -0.232 174.671 174.900 0.005 0.000 0.990 362 G CA -0.480 44.623 45.100 0.006 0.000 0.646 362 G HN 0.330 nan 8.290 nan 0.000 0.517 363 E N 0.073 120.275 120.200 0.003 0.000 2.354 363 E HA 0.524 4.866 4.350 -0.013 0.000 0.269 363 E C 0.103 176.709 176.600 0.011 0.000 1.036 363 E CA -0.118 56.285 56.400 0.005 0.000 0.876 363 E CB 1.291 30.991 29.700 0.000 0.000 1.009 363 E HN 0.364 nan 8.360 nan 0.000 0.416 364 I N 2.490 123.068 120.570 0.014 0.000 2.382 364 I HA 0.243 4.405 4.170 -0.013 0.000 0.285 364 I C -0.143 175.984 176.117 0.016 0.000 1.007 364 I CA -0.314 60.996 61.300 0.018 0.000 1.142 364 I CB 1.761 39.770 38.000 0.015 0.000 1.289 364 I HN 0.403 nan 8.210 nan 0.000 0.453 365 T N 6.276 120.838 114.554 0.013 0.000 2.942 365 T HA 0.372 4.714 4.350 -0.013 0.000 0.327 365 T C -2.291 172.396 174.700 -0.022 0.000 1.360 365 T CA -1.337 60.760 62.100 -0.004 0.000 1.055 365 T CB 2.147 71.016 68.868 0.001 0.000 1.261 365 T HN 0.270 nan 8.240 nan 0.000 0.485 366 P HA -0.022 nan 4.420 nan 0.000 0.222 366 P C 0.962 178.251 177.300 -0.019 0.000 1.147 366 P CA 0.913 63.866 63.100 -0.244 0.000 0.790 366 P CB 0.143 31.484 31.700 -0.599 0.000 0.780 367 K N -0.054 120.356 120.400 0.017 0.000 2.209 367 K HA -0.048 4.264 4.320 -0.013 0.000 0.204 367 K C 2.237 178.918 176.600 0.136 0.000 1.048 367 K CA 1.358 57.695 56.287 0.083 0.000 0.940 367 K CB -0.347 32.184 32.500 0.052 0.000 0.729 367 K HN 0.111 nan 8.250 nan 0.000 0.451 368 S N 1.222 116.989 115.700 0.112 0.000 2.428 368 S HA -0.102 4.360 4.470 -0.013 0.000 0.230 368 S C 1.196 175.925 174.600 0.215 0.000 1.014 368 S CA 1.089 59.371 58.200 0.137 0.000 0.957 368 S CB -0.145 63.105 63.200 0.083 0.000 0.784 368 S HN 0.265 nan 8.310 nan 0.000 0.499 369 D N 1.737 122.273 120.400 0.226 0.000 2.117 369 D HA -0.052 4.580 4.640 -0.013 0.000 0.197 369 D C 1.848 178.307 176.300 0.266 0.000 0.987 369 D CA 0.717 54.875 54.000 0.264 0.000 0.829 369 D CB -0.224 40.799 40.800 0.372 0.000 0.961 369 D HN 0.251 nan 8.370 nan 0.000 0.460 370 I N 0.144 120.879 120.570 0.275 0.000 2.179 370 I HA -0.271 3.891 4.170 -0.013 0.000 0.242 370 I C 2.322 178.606 176.117 0.278 0.000 1.088 370 I CA 1.016 62.474 61.300 0.264 0.000 1.357 370 I CB -1.352 36.779 38.000 0.218 0.000 1.051 370 I HN 0.090 nan 8.210 nan 0.000 0.409 371 Y N 1.940 122.328 120.300 0.147 0.000 2.165 371 Y HA -0.265 4.278 4.550 -0.013 0.000 0.286 371 Y C 2.881 178.859 175.900 0.130 0.000 1.155 371 Y CA 2.178 60.347 58.100 0.115 0.000 1.164 371 Y CB -0.066 38.451 38.460 0.095 0.000 0.978 371 Y HN 0.076 nan 8.280 nan 0.000 0.513 372 S N 0.057 115.982 115.700 0.376 0.000 2.383 372 S HA -0.208 4.254 4.470 -0.013 0.000 0.227 372 S C 1.782 176.541 174.600 0.265 0.000 1.026 372 S CA 1.284 59.686 58.200 0.336 0.000 0.981 372 S CB -0.824 62.563 63.200 0.311 0.000 0.818 372 S HN 0.616 nan 8.310 nan 0.000 0.472 373 F N 2.444 122.436 119.950 0.070 0.000 2.216 373 F HA -0.084 4.436 4.527 -0.012 0.000 0.300 373 F C 2.294 178.086 175.800 -0.014 0.000 1.085 373 F CA 0.981 58.990 58.000 0.015 0.000 1.326 373 F CB -0.544 38.450 39.000 -0.009 0.000 1.027 373 F HN 0.284 nan 8.300 nan 0.000 0.497 374 G N -0.060 108.666 108.800 -0.124 0.000 2.440 374 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.218 374 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.218 374 G C 1.630 176.358 174.900 -0.286 0.000 1.154 374 G CA 1.220 46.149 45.100 -0.285 0.000 0.767 374 G HN 0.320 nan 8.290 nan 0.000 0.552 375 V N 0.573 120.363 119.914 -0.207 0.000 2.343 375 V HA -0.178 3.934 4.120 -0.013 0.000 0.247 375 V C 3.017 179.064 176.094 -0.078 0.000 1.051 375 V CA 1.443 63.648 62.300 -0.159 0.000 1.036 375 V CB -0.581 31.157 31.823 -0.141 0.000 0.654 375 V HN 0.244 nan 8.190 nan 0.000 0.451 376 V N 0.045 119.959 119.914 0.000 0.000 2.282 376 V HA -0.309 3.803 4.120 -0.013 0.000 0.249 376 V C 2.358 178.354 176.094 -0.163 0.000 1.057 376 V CA 2.276 64.568 62.300 -0.014 0.000 1.032 376 V CB -0.615 31.213 31.823 0.008 0.000 0.645 376 V HN 0.459 nan 8.190 nan 0.000 0.447 377 L N -0.918 120.088 121.223 -0.362 0.000 2.083 377 L HA -0.194 4.138 4.340 -0.013 0.000 0.209 377 L C 2.422 179.224 176.870 -0.113 0.000 1.083 377 L CA 1.410 56.070 54.840 -0.300 0.000 0.752 377 L CB -0.573 41.236 42.059 -0.416 0.000 0.899 377 L HN 0.313 nan 8.230 nan 0.000 0.433 378 L N -0.464 120.691 121.223 -0.114 0.000 2.042 378 L HA -0.227 4.105 4.340 -0.013 0.000 0.210 378 L C 2.545 179.399 176.870 -0.026 0.000 1.076 378 L CA 1.412 56.221 54.840 -0.051 0.000 0.749 378 L CB -0.549 41.450 42.059 -0.099 0.000 0.893 378 L HN 0.331 nan 8.230 nan 0.000 0.432 379 E N 0.306 120.487 120.200 -0.031 0.000 2.077 379 E HA -0.226 4.116 4.350 -0.013 0.000 0.193 379 E C 2.282 178.904 176.600 0.038 0.000 0.989 379 E CA 1.221 57.625 56.400 0.006 0.000 0.800 379 E CB -0.089 29.632 29.700 0.035 0.000 0.746 379 E HN 0.469 nan 8.360 nan 0.000 0.452 380 I N 0.854 121.445 120.570 0.034 0.000 2.179 380 I HA -0.293 3.869 4.170 -0.013 0.000 0.242 380 I C 2.315 178.537 176.117 0.175 0.000 1.088 380 I CA 1.113 62.456 61.300 0.070 0.000 1.357 380 I CB -0.198 37.809 38.000 0.012 0.000 1.051 380 I HN 0.116 nan 8.210 nan 0.000 0.409 381 I N 0.328 121.013 120.570 0.192 0.000 2.226 381 I HA -0.271 3.891 4.170 -0.013 0.000 0.245 381 I C 2.592 178.784 176.117 0.125 0.000 1.100 381 I CA 2.061 63.501 61.300 0.233 0.000 1.374 381 I CB -0.503 37.607 38.000 0.184 0.000 1.057 381 I HN 0.396 nan 8.210 nan 0.000 0.413 382 T N -2.815 111.790 114.554 0.086 0.000 3.037 382 T HA 0.249 4.591 4.350 -0.013 0.000 0.252 382 T C 1.684 176.424 174.700 0.067 0.000 1.073 382 T CA 0.522 62.665 62.100 0.072 0.000 1.091 382 T CB 0.485 69.379 68.868 0.044 0.000 0.935 382 T HN 0.487 nan 8.240 nan 0.000 0.488 383 G N 1.537 110.375 108.800 0.065 0.000 2.175 383 G HA2 -0.229 3.723 3.960 -0.013 0.000 0.265 383 G HA3 -0.229 3.723 3.960 -0.013 0.000 0.265 383 G C -0.047 174.878 174.900 0.043 0.000 0.979 383 G CA 0.511 45.644 45.100 0.056 0.000 0.663 383 G HN 0.661 nan 8.290 nan 0.000 0.533 384 L N 2.016 123.259 121.223 0.033 0.000 2.334 384 L HA 0.457 4.789 4.340 -0.013 0.000 0.277 384 L C -1.322 175.549 176.870 0.002 0.000 1.075 384 L CA -2.278 52.574 54.840 0.019 0.000 0.804 384 L CB 1.078 43.144 42.059 0.013 0.000 1.174 384 L HN -0.057 nan 8.230 nan 0.000 0.438 385 P HA 0.038 nan 4.420 nan 0.000 0.272 385 P C 0.051 177.313 177.300 -0.063 0.000 1.223 385 P CA -0.315 62.782 63.100 -0.005 0.000 0.784 385 P CB 1.111 32.813 31.700 0.004 0.000 0.923 386 A N 2.345 125.094 122.820 -0.118 0.000 1.972 386 A HA -0.011 4.301 4.320 -0.013 0.000 0.219 386 A C 1.047 178.507 177.584 -0.207 0.000 1.169 386 A CA 1.438 53.302 52.037 -0.288 0.000 0.635 386 A CB -0.489 18.050 19.000 -0.768 0.000 0.810 386 A HN 0.456 nan 8.150 nan 0.000 0.446 387 V N 0.228 120.067 119.914 -0.125 0.000 2.638 387 V HA 0.592 4.704 4.120 -0.013 0.000 0.306 387 V C -2.233 173.821 176.094 -0.066 0.000 1.052 387 V CA -0.769 61.479 62.300 -0.088 0.000 0.885 387 V CB 2.014 33.794 31.823 -0.071 0.000 0.999 387 V HN 0.324 nan 8.190 nan 0.000 0.424 388 D N 3.770 124.131 120.400 -0.066 0.000 2.479 388 D HA 0.264 4.896 4.640 -0.013 0.000 0.246 388 D C 0.891 177.129 176.300 -0.102 0.000 1.336 388 D CA 0.006 53.962 54.000 -0.073 0.000 0.967 388 D CB 2.042 42.823 40.800 -0.031 0.000 1.275 388 D HN 0.784 nan 8.370 nan 0.000 0.577 389 E N 2.308 122.385 120.200 -0.205 0.000 2.153 389 E HA -0.219 4.123 4.350 -0.013 0.000 0.194 389 E C 0.232 176.726 176.600 -0.176 0.000 0.988 389 E CA 1.054 57.308 56.400 -0.244 0.000 0.811 389 E CB -0.145 29.345 29.700 -0.351 0.000 0.746 389 E HN 0.439 nan 8.360 nan 0.000 0.466 390 H N 0.445 119.517 119.070 0.004 0.000 2.519 390 H HA 0.321 4.869 4.556 -0.014 0.000 0.289 390 H C -0.073 175.259 175.328 0.007 0.000 1.040 390 H CA -0.033 56.018 56.048 0.005 0.000 1.165 390 H CB -0.109 29.656 29.762 0.005 0.000 1.462 390 H HN 0.095 nan 8.280 nan 0.000 0.555 391 R N 1.226 121.773 120.500 0.078 0.000 2.664 391 R HA 0.276 4.608 4.340 -0.013 0.000 0.286 391 R C -0.925 175.401 176.300 0.043 0.000 0.967 391 R CA -0.686 55.448 56.100 0.057 0.000 0.933 391 R CB 1.598 31.921 30.300 0.038 0.000 1.146 391 R HN -0.007 nan 8.270 nan 0.000 0.468 392 E N 4.575 124.803 120.200 0.048 0.000 2.129 392 E HA 0.358 4.700 4.350 -0.013 0.000 0.268 392 E C -2.279 174.358 176.600 0.061 0.000 0.900 392 E CA -2.180 54.246 56.400 0.043 0.000 0.755 392 E CB 1.221 30.944 29.700 0.038 0.000 1.117 392 E HN 0.365 nan 8.360 nan 0.000 0.410 393 P HA 0.148 nan 4.420 nan 0.000 0.276 393 P C 0.053 177.353 177.300 -0.001 0.000 1.244 393 P CA -0.265 62.844 63.100 0.014 0.000 0.801 393 P CB 1.162 32.861 31.700 -0.002 0.000 1.006 394 Q N 0.079 119.873 119.800 -0.009 0.000 2.079 394 Q HA -0.017 4.315 4.340 -0.013 0.000 0.200 394 Q C 0.431 176.404 176.000 -0.046 0.000 0.974 394 Q CA 1.041 56.830 55.803 -0.025 0.000 0.840 394 Q CB -0.134 28.588 28.738 -0.026 0.000 0.898 394 Q HN 0.448 nan 8.270 nan 0.000 0.430 395 L N 1.459 122.653 121.223 -0.049 0.000 2.275 395 L HA 0.062 4.394 4.340 -0.013 0.000 0.288 395 L C 1.012 177.825 176.870 -0.095 0.000 1.046 395 L CA -0.450 54.346 54.840 -0.075 0.000 0.805 395 L CB 1.018 43.043 42.059 -0.057 0.000 1.193 395 L HN 0.115 nan 8.230 nan 0.000 0.426 396 L N 4.367 125.511 121.223 -0.133 0.000 2.131 396 L HA -0.182 4.150 4.340 -0.013 0.000 0.210 396 L C 2.058 178.829 176.870 -0.166 0.000 1.092 396 L CA 1.809 56.553 54.840 -0.159 0.000 0.759 396 L CB -0.327 41.626 42.059 -0.176 0.000 0.903 396 L HN 0.736 nan 8.230 nan 0.000 0.435 397 L N -3.148 117.987 121.223 -0.147 0.000 2.187 397 L HA -0.110 4.222 4.340 -0.013 0.000 0.213 397 L C 1.798 178.613 176.870 -0.092 0.000 1.100 397 L CA 1.724 56.486 54.840 -0.130 0.000 0.765 397 L CB -1.512 40.493 42.059 -0.091 0.000 0.904 397 L HN 0.107 nan 8.230 nan 0.000 0.437 398 D N 0.857 121.212 120.400 -0.075 0.000 2.350 398 D HA -0.068 4.564 4.640 -0.013 0.000 0.216 398 D C 2.260 178.521 176.300 -0.065 0.000 0.968 398 D CA 1.545 55.514 54.000 -0.051 0.000 0.894 398 D CB -0.038 40.742 40.800 -0.032 0.000 0.909 398 D HN 0.747 nan 8.370 nan 0.000 0.520 399 I N -1.144 119.344 120.570 -0.136 0.000 2.614 399 I HA -0.157 4.005 4.170 -0.013 0.000 0.258 399 I C 2.142 178.211 176.117 -0.080 0.000 1.189 399 I CA 0.983 62.161 61.300 -0.203 0.000 1.462 399 I CB -0.199 37.424 38.000 -0.627 0.000 1.092 399 I HN -0.211 nan 8.210 nan 0.000 0.442 400 K N 1.277 121.660 120.400 -0.028 0.000 2.063 400 K HA -0.241 4.071 4.320 -0.013 0.000 0.208 400 K C 1.929 178.560 176.600 0.052 0.000 1.048 400 K CA 2.122 58.446 56.287 0.062 0.000 0.928 400 K CB 0.009 32.503 32.500 -0.009 0.000 0.713 400 K HN 0.329 nan 8.250 nan 0.000 0.442 401 E N 0.688 120.897 120.200 0.015 0.000 2.107 401 E HA -0.099 4.243 4.350 -0.013 0.000 0.191 401 E C 1.700 178.318 176.600 0.029 0.000 0.982 401 E CA 1.093 57.504 56.400 0.017 0.000 0.809 401 E CB 0.119 29.822 29.700 0.005 0.000 0.756 401 E HN 0.362 nan 8.360 nan 0.000 0.459 402 E N 0.097 120.319 120.200 0.036 0.000 2.085 402 E HA -0.177 4.165 4.350 -0.013 0.000 0.194 402 E C 2.045 178.683 176.600 0.063 0.000 0.994 402 E CA 1.017 57.452 56.400 0.059 0.000 0.801 402 E CB -0.168 29.594 29.700 0.104 0.000 0.743 402 E HN 0.313 nan 8.360 nan 0.000 0.453 403 I N 1.057 121.666 120.570 0.066 0.000 2.353 403 I HA -0.211 3.951 4.170 -0.013 0.000 0.248 403 I C 2.205 178.349 176.117 0.045 0.000 1.119 403 I CA 1.070 62.395 61.300 0.042 0.000 1.417 403 I CB -0.159 37.834 38.000 -0.012 0.000 1.078 403 I HN 0.061 nan 8.210 nan 0.000 0.421 404 E N 0.603 120.840 120.200 0.061 0.000 2.208 404 E HA -0.201 4.141 4.350 -0.013 0.000 0.193 404 E C 0.972 177.590 176.600 0.030 0.000 0.988 404 E CA 0.903 57.333 56.400 0.050 0.000 0.828 404 E CB 0.014 29.741 29.700 0.044 0.000 0.763 404 E HN 0.410 nan 8.360 nan 0.000 0.478 405 D N 0.402 120.818 120.400 0.026 0.000 2.363 405 D HA -0.032 4.600 4.640 -0.013 0.000 0.226 405 D C -0.190 176.118 176.300 0.014 0.000 1.020 405 D CA 0.310 54.320 54.000 0.018 0.000 0.892 405 D CB 0.083 40.893 40.800 0.017 0.000 0.900 405 D HN 0.100 nan 8.370 nan 0.000 0.531 406 E N -0.971 119.237 120.200 0.014 0.000 3.170 406 E HA -0.310 4.032 4.350 -0.013 0.000 0.284 406 E C 0.530 177.129 176.600 -0.002 0.000 0.967 406 E CA 0.776 57.179 56.400 0.004 0.000 0.919 406 E CB -1.177 28.524 29.700 0.003 0.000 1.469 406 E HN 0.663 nan 8.360 nan 0.000 0.444 407 E N 0.592 120.795 120.200 0.004 0.000 2.442 407 E HA 0.179 4.521 4.350 -0.013 0.000 0.195 407 E C 0.593 177.186 176.600 -0.012 0.000 1.030 407 E CA 0.434 56.832 56.400 -0.003 0.000 0.869 407 E CB 0.361 30.064 29.700 0.005 0.000 0.857 407 E HN 0.095 nan 8.360 nan 0.000 0.505 408 K N 0.166 120.564 120.400 -0.004 0.000 2.555 408 K HA 0.315 4.627 4.320 -0.013 0.000 0.279 408 K C -1.163 175.421 176.600 -0.027 0.000 0.986 408 K CA -0.573 55.701 56.287 -0.021 0.000 0.880 408 K CB 2.270 34.785 32.500 0.026 0.000 1.474 408 K HN 0.093 nan 8.250 nan 0.000 0.433 409 T N -1.810 112.708 114.554 -0.061 0.000 2.930 409 T HA 0.337 4.679 4.350 -0.013 0.000 0.290 409 T C 0.824 175.461 174.700 -0.105 0.000 1.052 409 T CA -0.769 61.274 62.100 -0.095 0.000 1.017 409 T CB 1.157 69.965 68.868 -0.099 0.000 1.137 409 T HN 0.459 nan 8.240 nan 0.000 0.511 410 I N 0.849 121.274 120.570 -0.241 0.000 2.361 410 I HA -0.072 4.090 4.170 -0.013 0.000 0.251 410 I C 2.268 178.310 176.117 -0.125 0.000 1.133 410 I CA 1.428 62.573 61.300 -0.260 0.000 1.413 410 I CB -0.649 36.999 38.000 -0.585 0.000 1.073 410 I HN 0.697 nan 8.210 nan 0.000 0.424 411 E N 0.669 120.786 120.200 -0.138 0.000 2.097 411 E HA -0.262 4.080 4.350 -0.013 0.000 0.196 411 E C 1.818 178.345 176.600 -0.122 0.000 1.000 411 E CA 1.627 57.952 56.400 -0.125 0.000 0.804 411 E CB -0.488 29.142 29.700 -0.115 0.000 0.740 411 E HN 0.571 nan 8.360 nan 0.000 0.454 412 D N -0.622 119.690 120.400 -0.148 0.000 2.218 412 D HA -0.155 4.477 4.640 -0.013 0.000 0.204 412 D C 1.405 177.529 176.300 -0.294 0.000 0.976 412 D CA 0.951 54.807 54.000 -0.240 0.000 0.853 412 D CB -0.131 40.470 40.800 -0.332 0.000 0.939 412 D HN 0.306 nan 8.370 nan 0.000 0.481 413 Y N 0.267 120.502 120.300 -0.107 0.000 2.449 413 Y HA 0.259 4.802 4.550 -0.011 0.000 0.254 413 Y C 0.967 176.819 175.900 -0.081 0.000 1.140 413 Y CA -0.502 57.545 58.100 -0.087 0.000 1.272 413 Y CB 0.241 38.645 38.460 -0.093 0.000 1.114 413 Y HN -0.169 nan 8.280 nan 0.000 0.525 414 I N 1.210 121.791 120.570 0.019 0.000 2.752 414 I HA -0.127 4.035 4.170 -0.013 0.000 0.289 414 I C 0.548 176.658 176.117 -0.012 0.000 1.197 414 I CA 0.147 61.426 61.300 -0.035 0.000 1.432 414 I CB 0.197 38.120 38.000 -0.129 0.000 1.359 414 I HN 0.050 nan 8.210 nan 0.000 0.571 415 D N 6.845 127.251 120.400 0.011 0.000 2.531 415 D HA -0.070 4.562 4.640 -0.013 0.000 0.239 415 D C 0.838 177.137 176.300 -0.001 0.000 1.144 415 D CA 0.493 54.508 54.000 0.025 0.000 0.869 415 D CB 0.800 41.635 40.800 0.059 0.000 1.160 415 D HN 0.410 nan 8.370 nan 0.000 0.484 416 K N 2.724 123.122 120.400 -0.002 0.000 2.459 416 K HA -0.017 4.295 4.320 -0.013 0.000 0.193 416 K C 0.645 177.243 176.600 -0.003 0.000 1.030 416 K CA 0.344 56.623 56.287 -0.014 0.000 1.026 416 K CB 0.341 32.830 32.500 -0.018 0.000 0.809 416 K HN 0.347 nan 8.250 nan 0.000 0.504 417 K N 1.094 121.502 120.400 0.012 0.000 2.911 417 K HA 0.204 4.516 4.320 -0.013 0.000 0.239 417 K C 0.023 176.640 176.600 0.028 0.000 1.090 417 K CA 0.191 56.489 56.287 0.018 0.000 1.225 417 K CB -0.023 32.491 32.500 0.023 0.000 1.087 417 K HN 0.044 nan 8.250 nan 0.000 0.464 418 M N 0.468 120.083 119.600 0.024 0.000 2.501 418 M HA 0.163 4.635 4.480 -0.013 0.000 0.293 418 M C -0.042 176.267 176.300 0.015 0.000 1.192 418 M CA -0.720 54.604 55.300 0.040 0.000 0.886 418 M CB 1.964 34.606 32.600 0.070 0.000 1.710 418 M HN 0.065 nan 8.290 nan 0.000 0.457 419 N N -0.975 117.740 118.700 0.024 0.000 2.171 419 N HA 0.024 4.756 4.740 -0.013 0.000 0.212 419 N C -0.149 175.369 175.510 0.013 0.000 1.184 419 N CA -0.229 52.825 53.050 0.007 0.000 0.888 419 N CB 0.359 38.849 38.487 0.005 0.000 1.038 419 N HN 0.625 nan 8.380 nan 0.000 0.517 420 D N -0.590 119.838 120.400 0.048 0.000 2.513 420 D HA 0.238 4.870 4.640 -0.013 0.000 0.222 420 D C -0.241 176.111 176.300 0.087 0.000 1.210 420 D CA -0.530 53.518 54.000 0.079 0.000 0.825 420 D CB -0.170 40.703 40.800 0.123 0.000 1.037 420 D HN 0.233 nan 8.370 nan 0.000 0.506 421 A N 1.535 124.315 122.820 -0.067 0.000 2.401 421 A HA 0.428 4.740 4.320 -0.013 0.000 0.259 421 A C 0.145 177.543 177.584 -0.310 0.000 1.103 421 A CA -0.407 51.372 52.037 -0.430 0.000 0.789 421 A CB 0.396 19.023 19.000 -0.621 0.000 1.035 421 A HN 0.363 nan 8.150 nan 0.000 0.491 422 D N 1.858 122.065 120.400 -0.321 0.000 2.342 422 D HA 0.292 4.924 4.640 -0.013 0.000 0.243 422 D C 0.416 176.597 176.300 -0.198 0.000 1.019 422 D CA -0.340 53.559 54.000 -0.167 0.000 0.864 422 D CB 1.563 42.342 40.800 -0.035 0.000 1.315 422 D HN 0.254 nan 8.370 nan 0.000 0.468 423 S N 1.386 117.004 115.700 -0.138 0.000 2.365 423 S HA -0.185 4.277 4.470 -0.013 0.000 0.225 423 S C 1.868 176.432 174.600 -0.059 0.000 1.039 423 S CA 1.985 60.116 58.200 -0.115 0.000 1.033 423 S CB -0.364 62.788 63.200 -0.080 0.000 0.887 423 S HN 0.685 nan 8.310 nan 0.000 0.447 424 T N 2.284 116.829 114.554 -0.015 0.000 2.652 424 T HA -0.142 4.200 4.350 -0.013 0.000 0.267 424 T C 2.387 177.133 174.700 0.076 0.000 1.039 424 T CA 1.794 63.912 62.100 0.031 0.000 1.153 424 T CB -0.609 68.283 68.868 0.040 0.000 0.863 424 T HN 0.674 nan 8.240 nan 0.000 0.428 425 S N 1.140 116.913 115.700 0.122 0.000 2.387 425 S HA -0.043 4.419 4.470 -0.013 0.000 0.226 425 S C 2.199 177.001 174.600 0.336 0.000 1.026 425 S CA 0.757 59.117 58.200 0.266 0.000 0.972 425 S CB -0.889 62.578 63.200 0.445 0.000 0.814 425 S HN 0.279 nan 8.310 nan 0.000 0.477 426 V N 2.487 122.448 119.914 0.078 0.000 2.332 426 V HA -0.186 3.926 4.120 -0.013 0.000 0.248 426 V C 2.736 178.882 176.094 0.086 0.000 1.055 426 V CA 2.284 64.533 62.300 -0.085 0.000 1.038 426 V CB -0.845 30.696 31.823 -0.469 0.000 0.651 426 V HN 0.575 nan 8.190 nan 0.000 0.450 427 E N -0.094 120.143 120.200 0.062 0.000 2.152 427 E HA -0.106 4.236 4.350 -0.013 0.000 0.192 427 E C 2.305 179.005 176.600 0.166 0.000 0.983 427 E CA 1.054 57.521 56.400 0.113 0.000 0.818 427 E CB -0.280 29.456 29.700 0.059 0.000 0.758 427 E HN 0.615 nan 8.360 nan 0.000 0.467 428 A N 1.350 124.259 122.820 0.149 0.000 1.877 428 A HA -0.194 4.118 4.320 -0.013 0.000 0.216 428 A C 2.133 179.801 177.584 0.140 0.000 1.186 428 A CA 1.331 53.449 52.037 0.135 0.000 0.620 428 A CB -0.454 18.623 19.000 0.130 0.000 0.822 428 A HN 0.226 nan 8.150 nan 0.000 0.443 429 M N -2.024 117.698 119.600 0.202 0.000 2.117 429 M HA -0.156 4.316 4.480 -0.013 0.000 0.262 429 M C 2.128 178.498 176.300 0.117 0.000 1.065 429 M CA 2.101 57.502 55.300 0.168 0.000 1.114 429 M CB -0.286 32.480 32.600 0.277 0.000 1.361 429 M HN 0.562 nan 8.290 nan 0.000 0.408 430 Y N 0.013 120.348 120.300 0.059 0.000 2.224 430 Y HA -0.242 4.301 4.550 -0.011 0.000 0.289 430 Y C 2.672 178.571 175.900 -0.001 0.000 1.146 430 Y CA 2.065 60.171 58.100 0.011 0.000 1.182 430 Y CB -0.580 37.883 38.460 0.004 0.000 0.983 430 Y HN 0.354 nan 8.280 nan 0.000 0.524 431 S N -0.903 114.788 115.700 -0.015 0.000 2.368 431 S HA -0.173 4.289 4.470 -0.013 0.000 0.225 431 S C 2.051 176.574 174.600 -0.128 0.000 1.030 431 S CA 1.582 59.734 58.200 -0.081 0.000 0.999 431 S CB -0.843 62.379 63.200 0.036 0.000 0.844 431 S HN 0.312 nan 8.310 nan 0.000 0.459 432 V N 2.294 122.164 119.914 -0.074 0.000 2.287 432 V HA -0.176 3.936 4.120 -0.013 0.000 0.248 432 V C 2.932 178.944 176.094 -0.137 0.000 1.053 432 V CA 1.894 64.157 62.300 -0.061 0.000 1.027 432 V CB -1.511 30.306 31.823 -0.010 0.000 0.646 432 V HN 0.632 nan 8.190 nan 0.000 0.447 433 A N -0.647 122.035 122.820 -0.231 0.000 1.908 433 A HA -0.266 4.046 4.320 -0.013 0.000 0.218 433 A C 2.569 179.939 177.584 -0.358 0.000 1.181 433 A CA 2.397 54.249 52.037 -0.308 0.000 0.627 433 A CB -0.886 17.923 19.000 -0.319 0.000 0.818 433 A HN 0.489 nan 8.150 nan 0.000 0.445 434 S N -0.815 114.582 115.700 -0.504 0.000 2.356 434 S HA -0.251 4.211 4.470 -0.013 0.000 0.223 434 S C 2.183 176.673 174.600 -0.183 0.000 1.032 434 S CA 1.831 59.780 58.200 -0.418 0.000 1.005 434 S CB -0.392 62.505 63.200 -0.506 0.000 0.867 434 S HN 0.682 nan 8.310 nan 0.000 0.449 435 Q N -0.371 119.359 119.800 -0.116 0.000 2.084 435 Q HA -0.122 4.210 4.340 -0.013 0.000 0.202 435 Q C 2.546 178.563 176.000 0.028 0.000 0.978 435 Q CA 1.778 57.579 55.803 -0.003 0.000 0.844 435 Q CB -0.448 28.293 28.738 0.005 0.000 0.898 435 Q HN 0.625 nan 8.270 nan 0.000 0.426 436 C N 0.306 119.592 119.300 -0.023 0.000 2.411 436 C HA -0.101 4.351 4.460 -0.013 0.000 0.279 436 C C 1.997 176.972 174.990 -0.025 0.000 1.288 436 C CA 0.554 59.577 59.018 0.007 0.000 1.764 436 C CB -0.695 27.027 27.740 -0.030 0.000 1.974 436 C HN 0.441 nan 8.230 nan 0.000 0.498 437 L N -0.237 120.901 121.223 -0.142 0.000 2.688 437 L HA 0.129 4.461 4.340 -0.013 0.000 0.234 437 L C 0.922 177.824 176.870 0.053 0.000 1.192 437 L CA -0.143 54.534 54.840 -0.272 0.000 0.984 437 L CB -0.740 41.083 42.059 -0.392 0.000 1.232 437 L HN 0.495 nan 8.230 nan 0.000 0.465 438 H N 1.528 120.646 119.070 0.080 0.000 2.964 438 H HA -0.030 4.518 4.556 -0.013 0.000 0.328 438 H C 0.820 176.270 175.328 0.204 0.000 1.030 438 H CA 0.475 56.589 56.048 0.110 0.000 1.445 438 H CB 1.196 31.001 29.762 0.072 0.000 1.449 438 H HN 0.216 nan 8.280 nan 0.000 0.581 439 E N 3.870 124.183 120.200 0.188 0.000 2.106 439 E HA -0.095 4.247 4.350 -0.013 0.000 0.192 439 E C 0.103 176.821 176.600 0.197 0.000 0.984 439 E CA 0.962 57.469 56.400 0.180 0.000 0.806 439 E CB 0.225 29.966 29.700 0.069 0.000 0.750 439 E HN 0.505 nan 8.360 nan 0.000 0.458 440 K N 2.233 122.858 120.400 0.376 0.000 2.310 440 K HA 0.057 4.369 4.320 -0.013 0.000 0.290 440 K C 1.337 178.005 176.600 0.113 0.000 1.077 440 K CA -0.119 56.288 56.287 0.201 0.000 0.922 440 K CB 0.805 33.401 32.500 0.160 0.000 1.057 440 K HN 0.026 nan 8.250 nan 0.000 0.479 441 K N 2.054 122.491 120.400 0.063 0.000 2.152 441 K HA -0.195 4.117 4.320 -0.013 0.000 0.206 441 K C 0.675 177.284 176.600 0.015 0.000 1.048 441 K CA 1.301 57.619 56.287 0.052 0.000 0.933 441 K CB -0.010 32.508 32.500 0.030 0.000 0.721 441 K HN 0.355 nan 8.250 nan 0.000 0.447 442 N N 0.762 119.451 118.700 -0.019 0.000 2.512 442 N HA -0.031 4.701 4.740 -0.013 0.000 0.183 442 N C 1.051 176.505 175.510 -0.092 0.000 1.073 442 N CA 0.702 53.727 53.050 -0.043 0.000 0.911 442 N CB 0.181 38.646 38.487 -0.037 0.000 0.964 442 N HN 0.266 nan 8.380 nan 0.000 0.447 443 K N 0.671 120.959 120.400 -0.186 0.000 2.379 443 K HA 0.124 4.436 4.320 -0.013 0.000 0.194 443 K C 0.499 176.983 176.600 -0.193 0.000 1.031 443 K CA 0.023 56.108 56.287 -0.336 0.000 1.037 443 K CB 0.510 32.433 32.500 -0.963 0.000 0.824 443 K HN 0.191 nan 8.250 nan 0.000 0.516 444 R N 2.187 122.653 120.500 -0.056 0.000 2.594 444 R HA 0.097 4.429 4.340 -0.013 0.000 0.272 444 R C -2.117 174.203 176.300 0.033 0.000 1.074 444 R CA -1.307 54.820 56.100 0.045 0.000 1.105 444 R CB -0.129 30.240 30.300 0.115 0.000 1.008 444 R HN 0.006 nan 8.270 nan 0.000 0.472 445 P HA 0.002 nan 4.420 nan 0.000 0.272 445 P C -1.096 176.241 177.300 0.063 0.000 1.223 445 P CA -0.391 62.736 63.100 0.044 0.000 0.784 445 P CB 0.529 32.258 31.700 0.049 0.000 0.923 446 D N 0.615 121.046 120.400 0.053 0.000 2.383 446 D HA 0.015 4.647 4.640 -0.013 0.000 0.248 446 D C 1.126 177.467 176.300 0.068 0.000 1.170 446 D CA -0.594 53.448 54.000 0.071 0.000 0.977 446 D CB 0.223 41.054 40.800 0.052 0.000 1.120 446 D HN 0.123 nan 8.370 nan 0.000 0.481 447 I N -0.343 120.276 120.570 0.081 0.000 2.423 447 I HA -0.203 3.959 4.170 -0.013 0.000 0.254 447 I C 1.902 178.007 176.117 -0.018 0.000 1.151 447 I CA 1.569 62.867 61.300 -0.003 0.000 1.421 447 I CB -0.447 37.479 38.000 -0.123 0.000 1.079 447 I HN 0.405 nan 8.210 nan 0.000 0.431 448 K N 0.746 121.148 120.400 0.003 0.000 2.057 448 K HA -0.209 4.103 4.320 -0.013 0.000 0.206 448 K C 2.153 178.759 176.600 0.011 0.000 1.050 448 K CA 1.519 57.805 56.287 -0.001 0.000 0.935 448 K CB -0.259 32.243 32.500 0.002 0.000 0.715 448 K HN 0.147 nan 8.250 nan 0.000 0.439 449 K N -0.225 120.188 120.400 0.021 0.000 2.057 449 K HA -0.025 4.287 4.320 -0.013 0.000 0.206 449 K C 1.705 178.327 176.600 0.038 0.000 1.050 449 K CA 1.242 57.545 56.287 0.027 0.000 0.935 449 K CB -0.295 32.223 32.500 0.029 0.000 0.715 449 K HN -0.014 nan 8.250 nan 0.000 0.439 450 V N 1.172 121.115 119.914 0.049 0.000 2.287 450 V HA -0.291 3.821 4.120 -0.013 0.000 0.248 450 V C 2.559 178.694 176.094 0.068 0.000 1.053 450 V CA 2.264 64.613 62.300 0.082 0.000 1.027 450 V CB -0.605 31.294 31.823 0.127 0.000 0.646 450 V HN 0.512 nan 8.190 nan 0.000 0.447 451 Q N -0.515 119.299 119.800 0.024 0.000 2.061 451 Q HA -0.284 4.048 4.340 -0.013 0.000 0.204 451 Q C 2.408 178.421 176.000 0.023 0.000 0.984 451 Q CA 2.141 57.949 55.803 0.009 0.000 0.846 451 Q CB -0.113 28.614 28.738 -0.019 0.000 0.902 451 Q HN 0.695 nan 8.270 nan 0.000 0.421 452 Q N -0.089 119.725 119.800 0.023 0.000 2.050 452 Q HA -0.157 4.175 4.340 -0.013 0.000 0.202 452 Q C 2.291 178.310 176.000 0.031 0.000 0.980 452 Q CA 1.347 57.164 55.803 0.024 0.000 0.840 452 Q CB -0.086 28.665 28.738 0.022 0.000 0.898 452 Q HN 0.437 nan 8.270 nan 0.000 0.424 453 L N 0.329 121.575 121.223 0.038 0.000 2.046 453 L HA -0.204 4.128 4.340 -0.013 0.000 0.208 453 L C 2.300 179.199 176.870 0.047 0.000 1.077 453 L CA 0.917 55.783 54.840 0.043 0.000 0.747 453 L CB -0.388 41.698 42.059 0.045 0.000 0.896 453 L HN 0.252 nan 8.230 nan 0.000 0.432 454 L N -0.942 120.313 121.223 0.052 0.000 2.141 454 L HA -0.193 4.139 4.340 -0.013 0.000 0.209 454 L C 2.627 179.513 176.870 0.027 0.000 1.094 454 L CA 0.987 55.855 54.840 0.047 0.000 0.763 454 L CB -0.396 41.703 42.059 0.067 0.000 0.908 454 L HN 0.326 nan 8.230 nan 0.000 0.437 455 Q N -0.003 119.812 119.800 0.026 0.000 2.046 455 Q HA -0.223 4.109 4.340 -0.013 0.000 0.200 455 Q C 2.081 178.097 176.000 0.025 0.000 0.975 455 Q CA 1.548 57.363 55.803 0.019 0.000 0.836 455 Q CB -0.027 28.723 28.738 0.019 0.000 0.896 455 Q HN 0.506 nan 8.270 nan 0.000 0.428 456 E N 0.457 120.676 120.200 0.032 0.000 2.153 456 E HA -0.194 4.148 4.350 -0.013 0.000 0.194 456 E C 1.895 178.522 176.600 0.046 0.000 0.988 456 E CA 0.844 57.265 56.400 0.036 0.000 0.811 456 E CB -0.129 29.593 29.700 0.036 0.000 0.746 456 E HN 0.360 nan 8.360 nan 0.000 0.466 457 M N 0.745 120.376 119.600 0.052 0.000 2.108 457 M HA -0.106 4.366 4.480 -0.013 0.000 0.261 457 M C 0.532 176.874 176.300 0.069 0.000 1.066 457 M CA 1.240 56.583 55.300 0.071 0.000 1.107 457 M CB 0.007 32.653 32.600 0.076 0.000 1.356 457 M HN -0.176 nan 8.290 nan 0.000 0.406 458 T N 2.310 116.889 114.554 0.042 0.000 3.474 458 T HA 0.445 4.787 4.350 -0.013 0.000 0.270 458 T C 0.094 174.820 174.700 0.044 0.000 1.079 458 T CA -0.106 62.017 62.100 0.038 0.000 1.110 458 T CB -0.395 68.479 68.868 0.009 0.000 1.087 458 T HN 0.425 nan 8.240 nan 0.000 0.784 459 A N 0.000 122.853 122.820 0.055 0.000 2.254 459 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 459 A CA 0.000 52.065 52.037 0.047 0.000 0.836 459 A CB 0.000 19.030 19.000 0.051 0.000 0.831 459 A HN 0.000 nan 8.150 nan 0.000 0.486