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 1or7_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMSEQLTDQ VLVERVQKGD QKAFNLLVVR YQHKVASLVS RYVPSGDVPD DATA SEQUENCE VVQEAFIKAY RALDSFRGDS AFYTWLYRIA VNTAKNYLVA QGRXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XNLMLSEELR QIVFRTIESL PEDLRMAITL DATA SEQUENCE RELDGLSYEE IAAIMDCPVG TVRSRIFRAR EAIDNKVQPL IR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.560 174.600 -0.067 0.000 1.055 -1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 -1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 0 H N -0.407 118.684 119.070 0.035 0.000 4.914 0 H HA 0.463 5.020 4.556 0.002 0.000 0.268 0 H C 1.510 176.898 175.328 0.099 0.000 1.306 0 H CA 0.213 56.303 56.048 0.069 0.000 0.504 0 H CB -0.137 29.668 29.762 0.071 0.000 1.445 0 H HN 0.196 nan 8.280 nan 0.000 0.482 1 M N 0.784 120.568 119.600 0.307 0.000 2.082 1 M HA -0.178 4.303 4.480 0.002 0.000 0.258 1 M C 2.324 178.707 176.300 0.138 0.000 1.069 1 M CA 2.440 57.863 55.300 0.206 0.000 1.102 1 M CB -0.292 32.385 32.600 0.127 0.000 1.336 1 M HN 0.374 nan 8.290 nan 0.000 0.404 2 S N -0.167 115.590 115.700 0.095 0.000 2.419 2 S HA -0.158 4.313 4.470 0.002 0.000 0.233 2 S C 1.485 176.117 174.600 0.055 0.000 1.016 2 S CA 1.426 59.655 58.200 0.049 0.000 0.974 2 S CB -0.544 62.660 63.200 0.006 0.000 0.786 2 S HN 0.544 nan 8.310 nan 0.000 0.492 3 E N 1.066 121.315 120.200 0.081 0.000 2.216 3 E HA -0.045 4.306 4.350 0.002 0.000 0.192 3 E C 2.381 179.064 176.600 0.137 0.000 0.988 3 E CA 0.816 57.265 56.400 0.082 0.000 0.834 3 E CB -0.166 29.572 29.700 0.063 0.000 0.772 3 E HN 0.660 nan 8.360 nan 0.000 0.479 4 Q N 0.414 120.324 119.800 0.184 0.000 2.170 4 Q HA -0.131 4.210 4.340 0.002 0.000 0.203 4 Q C 2.228 178.313 176.000 0.142 0.000 0.976 4 Q CA 0.839 56.774 55.803 0.220 0.000 0.858 4 Q CB -0.021 28.865 28.738 0.247 0.000 0.907 4 Q HN 0.334 nan 8.270 nan 0.000 0.433 5 L N -0.128 121.154 121.223 0.098 0.000 2.012 5 L HA -0.221 4.120 4.340 0.002 0.000 0.210 5 L C 2.391 179.284 176.870 0.038 0.000 1.073 5 L CA 1.391 56.266 54.840 0.058 0.000 0.748 5 L CB -0.660 41.419 42.059 0.034 0.000 0.891 5 L HN 0.256 nan 8.230 nan 0.000 0.431 6 T N -1.136 113.439 114.554 0.036 0.000 2.777 6 T HA -0.166 4.185 4.350 0.002 0.000 0.266 6 T C 1.433 176.136 174.700 0.005 0.000 1.040 6 T CA 1.398 63.506 62.100 0.013 0.000 1.141 6 T CB -0.251 68.624 68.868 0.012 0.000 0.868 6 T HN 0.304 nan 8.240 nan 0.000 0.444 7 D N 1.341 121.765 120.400 0.039 0.000 2.104 7 D HA -0.092 4.550 4.640 0.002 0.000 0.194 7 D C 2.398 178.611 176.300 -0.144 0.000 0.994 7 D CA 1.116 55.102 54.000 -0.024 0.000 0.830 7 D CB -0.325 40.544 40.800 0.116 0.000 0.959 7 D HN 0.436 nan 8.370 nan 0.000 0.452 8 Q N 0.051 119.833 119.800 -0.030 0.000 2.124 8 Q HA -0.081 4.260 4.340 0.002 0.000 0.202 8 Q C 2.341 178.324 176.000 -0.028 0.000 0.977 8 Q CA 0.726 56.528 55.803 -0.002 0.000 0.850 8 Q CB 0.080 28.864 28.738 0.077 0.000 0.901 8 Q HN 0.168 nan 8.270 nan 0.000 0.429 9 V N 0.998 120.897 119.914 -0.024 0.000 2.515 9 V HA -0.224 3.898 4.120 0.002 0.000 0.250 9 V C 2.127 178.198 176.094 -0.038 0.000 1.058 9 V CA 1.267 63.553 62.300 -0.024 0.000 1.064 9 V CB -0.352 31.462 31.823 -0.016 0.000 0.675 9 V HN 0.327 nan 8.190 nan 0.000 0.461 10 L N -0.766 120.420 121.223 -0.061 0.000 2.056 10 L HA -0.117 4.224 4.340 0.002 0.000 0.207 10 L C 2.468 179.291 176.870 -0.077 0.000 1.078 10 L CA 0.981 55.784 54.840 -0.062 0.000 0.749 10 L CB -0.526 41.488 42.059 -0.076 0.000 0.901 10 L HN 0.175 nan 8.230 nan 0.000 0.433 11 V N 0.071 119.886 119.914 -0.164 0.000 2.332 11 V HA -0.295 3.826 4.120 0.002 0.000 0.248 11 V C 2.352 178.415 176.094 -0.051 0.000 1.055 11 V CA 1.872 64.075 62.300 -0.161 0.000 1.038 11 V CB -0.492 31.153 31.823 -0.296 0.000 0.651 11 V HN 0.489 nan 8.190 nan 0.000 0.450 12 E N -0.260 119.919 120.200 -0.034 0.000 2.110 12 E HA -0.226 4.125 4.350 0.002 0.000 0.193 12 E C 2.454 179.047 176.600 -0.012 0.000 0.988 12 E CA 1.129 57.518 56.400 -0.019 0.000 0.804 12 E CB -0.210 29.480 29.700 -0.017 0.000 0.745 12 E HN 0.549 nan 8.360 nan 0.000 0.458 13 R N 0.468 120.965 120.500 -0.006 0.000 2.081 13 R HA -0.111 4.231 4.340 0.002 0.000 0.235 13 R C 2.466 178.782 176.300 0.026 0.000 1.131 13 R CA 1.178 57.284 56.100 0.009 0.000 0.960 13 R CB -0.331 29.977 30.300 0.013 0.000 0.856 13 R HN 0.059 nan 8.270 nan 0.000 0.436 14 V N 1.262 121.202 119.914 0.044 0.000 2.295 14 V HA -0.273 3.849 4.120 0.002 0.000 0.246 14 V C 2.206 178.300 176.094 -0.000 0.000 1.049 14 V CA 1.787 64.129 62.300 0.070 0.000 1.024 14 V CB -0.564 31.344 31.823 0.140 0.000 0.648 14 V HN 0.367 nan 8.190 nan 0.000 0.447 15 Q N -0.116 119.669 119.800 -0.026 0.000 2.181 15 Q HA -0.215 4.127 4.340 0.002 0.000 0.205 15 Q C 2.035 178.014 176.000 -0.035 0.000 0.980 15 Q CA 1.354 57.126 55.803 -0.052 0.000 0.862 15 Q CB -0.203 28.508 28.738 -0.045 0.000 0.905 15 Q HN 0.593 nan 8.270 nan 0.000 0.429 16 K N -1.078 119.312 120.400 -0.016 0.000 2.487 16 K HA 0.061 4.383 4.320 0.002 0.000 0.192 16 K C 0.742 177.342 176.600 -0.000 0.000 1.027 16 K CA 0.510 56.791 56.287 -0.010 0.000 1.054 16 K CB 0.639 33.136 32.500 -0.006 0.000 0.824 16 K HN 0.340 nan 8.250 nan 0.000 0.510 17 G N 1.297 110.102 108.800 0.008 0.000 2.205 17 G HA2 -0.181 3.780 3.960 0.002 0.000 0.180 17 G HA3 -0.181 3.780 3.960 0.002 0.000 0.180 17 G C -0.613 174.318 174.900 0.051 0.000 1.004 17 G CA -0.392 44.723 45.100 0.025 0.000 0.670 17 G HN 0.291 nan 8.290 nan 0.000 0.496 18 D N 0.789 121.223 120.400 0.057 0.000 2.411 18 D HA 0.379 5.021 4.640 0.002 0.000 0.225 18 D C 1.375 177.746 176.300 0.120 0.000 1.156 18 D CA -0.204 53.838 54.000 0.071 0.000 0.874 18 D CB 0.866 41.697 40.800 0.052 0.000 1.034 18 D HN 0.397 nan 8.370 nan 0.000 0.502 19 Q N 2.474 122.348 119.800 0.124 0.000 2.167 19 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 19 Q C 1.491 177.581 176.000 0.150 0.000 0.970 19 Q CA 0.785 56.684 55.803 0.160 0.000 0.855 19 Q CB 0.440 29.229 28.738 0.085 0.000 0.911 19 Q HN 0.287 nan 8.270 nan 0.000 0.438 20 K N -0.101 120.354 120.400 0.091 0.000 2.148 20 K HA -0.082 4.240 4.320 0.002 0.000 0.204 20 K C 1.884 178.527 176.600 0.071 0.000 1.050 20 K CA 1.032 57.356 56.287 0.063 0.000 0.942 20 K CB -0.222 32.298 32.500 0.034 0.000 0.724 20 K HN 0.177 nan 8.250 nan 0.000 0.446 21 A N 0.709 123.583 122.820 0.091 0.000 1.972 21 A HA -0.165 4.157 4.320 0.002 0.000 0.219 21 A C 1.995 179.650 177.584 0.118 0.000 1.169 21 A CA 1.032 53.117 52.037 0.079 0.000 0.635 21 A CB -0.610 18.435 19.000 0.074 0.000 0.810 21 A HN 0.279 nan 8.150 nan 0.000 0.446 22 F N 1.301 121.276 119.950 0.043 0.000 2.234 22 F HA -0.135 4.394 4.527 0.002 0.000 0.299 22 F C 2.033 177.842 175.800 0.015 0.000 1.087 22 F CA 1.526 59.569 58.000 0.071 0.000 1.340 22 F CB -0.348 38.755 39.000 0.171 0.000 1.031 22 F HN 0.395 nan 8.300 nan 0.000 0.500 23 N N 0.608 119.297 118.700 -0.018 0.000 2.223 23 N HA -0.188 4.553 4.740 0.002 0.000 0.185 23 N C 1.958 177.362 175.510 -0.177 0.000 1.016 23 N CA 1.299 54.266 53.050 -0.138 0.000 0.863 23 N CB -0.130 38.321 38.487 -0.060 0.000 0.983 23 N HN 0.380 nan 8.380 nan 0.000 0.429 24 L N 0.767 121.925 121.223 -0.108 0.000 2.046 24 L HA -0.164 4.178 4.340 0.002 0.000 0.208 24 L C 2.438 179.237 176.870 -0.118 0.000 1.077 24 L CA 0.870 55.653 54.840 -0.094 0.000 0.747 24 L CB -0.414 41.614 42.059 -0.051 0.000 0.896 24 L HN 0.195 nan 8.230 nan 0.000 0.432 25 L N -1.066 120.066 121.223 -0.152 0.000 2.056 25 L HA -0.166 4.176 4.340 0.002 0.000 0.207 25 L C 2.532 179.351 176.870 -0.086 0.000 1.078 25 L CA 0.723 55.522 54.840 -0.068 0.000 0.749 25 L CB -0.446 41.540 42.059 -0.122 0.000 0.901 25 L HN 0.032 nan 8.230 nan 0.000 0.433 26 V N -0.765 118.869 119.914 -0.467 0.000 2.332 26 V HA -0.263 3.859 4.120 0.002 0.000 0.248 26 V C 2.404 178.236 176.094 -0.437 0.000 1.055 26 V CA 1.565 63.434 62.300 -0.718 0.000 1.038 26 V CB -0.307 30.942 31.823 -0.957 0.000 0.651 26 V HN 0.200 nan 8.190 nan 0.000 0.450 27 V N -0.050 119.684 119.914 -0.299 0.000 2.407 27 V HA -0.265 3.856 4.120 0.002 0.000 0.248 27 V C 2.586 178.580 176.094 -0.167 0.000 1.055 27 V CA 2.372 64.543 62.300 -0.216 0.000 1.049 27 V CB -0.732 31.000 31.823 -0.152 0.000 0.662 27 V HN 0.514 nan 8.190 nan 0.000 0.455 28 R N -0.754 119.659 120.500 -0.145 0.000 2.075 28 R HA -0.144 4.197 4.340 0.002 0.000 0.232 28 R C 1.963 178.069 176.300 -0.324 0.000 1.126 28 R CA 1.887 57.851 56.100 -0.226 0.000 0.963 28 R CB -0.306 29.836 30.300 -0.264 0.000 0.858 28 R HN 0.577 nan 8.270 nan 0.000 0.435 29 Y N 0.798 121.159 120.300 0.102 0.000 2.462 29 Y HA 0.052 4.603 4.550 0.002 0.000 0.261 29 Y C 2.053 178.120 175.900 0.279 0.000 1.146 29 Y CA 0.309 58.561 58.100 0.254 0.000 1.283 29 Y CB 0.267 38.976 38.460 0.415 0.000 1.090 29 Y HN 0.258 nan 8.280 nan 0.000 0.526 30 Q N -0.269 119.621 119.800 0.150 0.000 2.112 30 Q HA -0.251 4.090 4.340 0.002 0.000 0.206 30 Q C 1.057 177.051 176.000 -0.010 0.000 0.987 30 Q CA 2.035 57.872 55.803 0.056 0.000 0.858 30 Q CB -0.562 27.985 28.738 -0.319 0.000 0.905 30 Q HN 0.479 nan 8.270 nan 0.000 0.420 31 H N 0.763 119.914 119.070 0.135 0.000 2.448 31 H HA 0.145 4.702 4.556 0.002 0.000 0.292 31 H C 1.796 177.177 175.328 0.087 0.000 1.035 31 H CA 1.012 57.112 56.048 0.086 0.000 1.349 31 H CB 0.126 29.913 29.762 0.042 0.000 1.425 31 H HN 0.325 nan 8.280 nan 0.000 0.539 32 K N 0.423 120.950 120.400 0.212 0.000 2.057 32 K HA -0.062 4.259 4.320 0.002 0.000 0.207 32 K C 2.200 178.852 176.600 0.087 0.000 1.049 32 K CA 0.982 57.369 56.287 0.167 0.000 0.931 32 K CB 0.074 32.749 32.500 0.291 0.000 0.714 32 K HN -0.020 nan 8.250 nan 0.000 0.440 33 V N 1.219 121.243 119.914 0.183 0.000 2.358 33 V HA -0.233 3.889 4.120 0.002 0.000 0.246 33 V C 2.297 178.400 176.094 0.015 0.000 1.047 33 V CA 1.962 64.293 62.300 0.053 0.000 1.035 33 V CB -0.554 31.278 31.823 0.015 0.000 0.658 33 V HN 0.348 nan 8.190 nan 0.000 0.452 34 A N -0.692 122.179 122.820 0.086 0.000 1.902 34 A HA -0.245 4.076 4.320 0.002 0.000 0.217 34 A C 2.560 180.169 177.584 0.041 0.000 1.181 34 A CA 2.241 54.322 52.037 0.073 0.000 0.623 34 A CB -0.793 18.286 19.000 0.131 0.000 0.818 34 A HN 0.483 nan 8.150 nan 0.000 0.443 35 S N -0.755 114.968 115.700 0.038 0.000 2.359 35 S HA -0.165 4.306 4.470 0.002 0.000 0.224 35 S C 1.951 176.537 174.600 -0.024 0.000 1.035 35 S CA 1.644 59.848 58.200 0.006 0.000 1.018 35 S CB -0.466 62.736 63.200 0.002 0.000 0.876 35 S HN 0.508 nan 8.310 nan 0.000 0.448 36 L N 1.666 122.847 121.223 -0.069 0.000 2.017 36 L HA 0.014 4.355 4.340 0.002 0.000 0.208 36 L C 2.349 179.264 176.870 0.076 0.000 1.073 36 L CA 1.760 56.564 54.840 -0.060 0.000 0.745 36 L CB -0.906 41.018 42.059 -0.224 0.000 0.894 36 L HN 0.230 nan 8.230 nan 0.000 0.432 37 V N -0.067 119.865 119.914 0.029 0.000 2.407 37 V HA -0.257 3.864 4.120 0.002 0.000 0.248 37 V C 2.700 178.852 176.094 0.096 0.000 1.055 37 V CA 1.705 64.041 62.300 0.060 0.000 1.049 37 V CB -0.929 30.875 31.823 -0.032 0.000 0.662 37 V HN 0.776 nan 8.190 nan 0.000 0.455 38 S N 0.090 115.817 115.700 0.044 0.000 2.507 38 S HA -0.142 4.329 4.470 0.002 0.000 0.235 38 S C 1.884 176.485 174.600 0.001 0.000 0.988 38 S CA 0.842 59.054 58.200 0.021 0.000 0.944 38 S CB -0.454 62.750 63.200 0.007 0.000 0.762 38 S HN 0.606 nan 8.310 nan 0.000 0.526 39 R N -0.928 119.566 120.500 -0.009 0.000 2.276 39 R HA 0.171 4.512 4.340 0.002 0.000 0.203 39 R C 1.021 177.161 176.300 -0.267 0.000 1.017 39 R CA 1.032 57.040 56.100 -0.154 0.000 1.010 39 R CB -0.159 29.993 30.300 -0.246 0.000 0.900 39 R HN 0.558 nan 8.270 nan 0.000 0.469 40 Y N -1.217 119.062 120.300 -0.034 0.000 2.581 40 Y HA 0.141 4.692 4.550 0.002 0.000 0.271 40 Y C 0.724 176.618 175.900 -0.010 0.000 1.100 40 Y CA -0.394 57.693 58.100 -0.022 0.000 1.281 40 Y CB 0.948 39.391 38.460 -0.029 0.000 1.237 40 Y HN -0.193 nan 8.280 nan 0.000 0.514 41 V N -2.307 117.691 119.914 0.140 0.000 3.001 41 V HA 0.689 4.810 4.120 0.002 0.000 0.314 41 V C -2.880 173.239 176.094 0.042 0.000 1.099 41 V CA -3.064 59.287 62.300 0.084 0.000 0.989 41 V CB 1.603 33.451 31.823 0.041 0.000 1.040 41 V HN -0.226 nan 8.190 nan 0.000 0.434 42 P HA 0.187 nan 4.420 nan 0.000 0.268 42 P C 1.097 178.405 177.300 0.014 0.000 1.208 42 P CA 0.526 63.643 63.100 0.029 0.000 0.777 42 P CB 0.739 32.465 31.700 0.044 0.000 0.875 43 S N 1.203 116.910 115.700 0.011 0.000 2.387 43 S HA -0.173 4.298 4.470 0.002 0.000 0.230 43 S C 2.099 176.702 174.600 0.005 0.000 1.035 43 S CA 1.459 59.662 58.200 0.006 0.000 1.014 43 S CB -1.728 61.477 63.200 0.007 0.000 0.836 43 S HN 0.609 nan 8.310 nan 0.000 0.466 44 G N 0.786 109.594 108.800 0.013 0.000 2.559 44 G HA2 -0.035 3.927 3.960 0.002 0.000 0.216 44 G HA3 -0.035 3.927 3.960 0.002 0.000 0.216 44 G C 0.872 175.777 174.900 0.008 0.000 1.126 44 G CA 0.769 45.879 45.100 0.018 0.000 0.778 44 G HN 0.538 nan 8.290 nan 0.000 0.543 45 D N -0.641 119.748 120.400 -0.018 0.000 2.441 45 D HA 0.109 4.750 4.640 0.002 0.000 0.210 45 D C 2.446 178.637 176.300 -0.181 0.000 1.102 45 D CA -0.130 53.809 54.000 -0.101 0.000 0.840 45 D CB 0.790 41.531 40.800 -0.099 0.000 0.990 45 D HN 0.123 nan 8.370 nan 0.000 0.505 46 V N 2.130 121.990 119.914 -0.090 0.000 2.255 46 V HA -0.187 3.934 4.120 0.002 0.000 0.247 46 V C -0.590 175.464 176.094 -0.067 0.000 1.051 46 V CA 1.929 64.185 62.300 -0.074 0.000 1.018 46 V CB -1.304 30.508 31.823 -0.019 0.000 0.641 46 V HN 0.148 nan 8.190 nan 0.000 0.445 47 P HA -0.115 nan 4.420 nan 0.000 0.215 47 P C 1.164 178.450 177.300 -0.023 0.000 1.157 47 P CA 1.486 64.583 63.100 -0.004 0.000 0.868 47 P CB -0.054 31.652 31.700 0.010 0.000 0.788 48 D N -0.987 119.373 120.400 -0.067 0.000 2.117 48 D HA -0.101 4.541 4.640 0.002 0.000 0.197 48 D C 1.991 178.208 176.300 -0.138 0.000 0.987 48 D CA 0.974 54.930 54.000 -0.074 0.000 0.829 48 D CB -0.738 40.023 40.800 -0.065 0.000 0.961 48 D HN -0.048 nan 8.370 nan 0.000 0.460 49 V N 0.387 120.130 119.914 -0.286 0.000 2.427 49 V HA -0.160 3.962 4.120 0.002 0.000 0.248 49 V C 2.566 178.589 176.094 -0.118 0.000 1.051 49 V CA 0.802 62.940 62.300 -0.271 0.000 1.048 49 V CB -0.203 31.398 31.823 -0.370 0.000 0.666 49 V HN 0.054 nan 8.190 nan 0.000 0.456 50 V N 0.031 119.907 119.914 -0.063 0.000 2.358 50 V HA -0.311 3.811 4.120 0.002 0.000 0.246 50 V C 2.468 178.637 176.094 0.126 0.000 1.047 50 V CA 2.304 64.612 62.300 0.013 0.000 1.035 50 V CB -0.629 31.247 31.823 0.089 0.000 0.658 50 V HN 0.638 nan 8.190 nan 0.000 0.452 51 Q N 0.905 120.776 119.800 0.118 0.000 2.030 51 Q HA -0.283 4.058 4.340 0.002 0.000 0.204 51 Q C 2.212 178.303 176.000 0.152 0.000 0.986 51 Q CA 2.610 58.510 55.803 0.161 0.000 0.843 51 Q CB -0.479 28.315 28.738 0.093 0.000 0.904 51 Q HN 0.708 nan 8.270 nan 0.000 0.420 52 E N -0.864 119.381 120.200 0.076 0.000 2.110 52 E HA -0.218 4.133 4.350 0.002 0.000 0.193 52 E C 1.787 178.411 176.600 0.040 0.000 0.988 52 E CA 1.043 57.482 56.400 0.065 0.000 0.804 52 E CB -0.299 29.432 29.700 0.052 0.000 0.745 52 E HN 0.510 nan 8.360 nan 0.000 0.458 53 A N 0.336 123.138 122.820 -0.030 0.000 1.877 53 A HA -0.150 4.171 4.320 0.002 0.000 0.216 53 A C 1.945 179.479 177.584 -0.084 0.000 1.186 53 A CA 1.221 53.176 52.037 -0.137 0.000 0.620 53 A CB -0.939 17.891 19.000 -0.283 0.000 0.822 53 A HN 0.385 nan 8.150 nan 0.000 0.443 54 F N -0.073 119.937 119.950 0.100 0.000 2.171 54 F HA -0.164 4.364 4.527 0.003 0.000 0.300 54 F C 2.174 178.152 175.800 0.297 0.000 1.090 54 F CA 0.730 58.862 58.000 0.221 0.000 1.293 54 F CB -0.093 39.020 39.000 0.189 0.000 1.013 54 F HN 0.132 nan 8.300 nan 0.000 0.486 55 I N 0.431 121.212 120.570 0.353 0.000 2.226 55 I HA -0.260 3.911 4.170 0.002 0.000 0.245 55 I C 2.139 178.388 176.117 0.221 0.000 1.100 55 I CA 1.565 63.020 61.300 0.258 0.000 1.374 55 I CB -1.237 36.860 38.000 0.163 0.000 1.057 55 I HN 0.161 nan 8.210 nan 0.000 0.413 56 K N 0.775 121.259 120.400 0.140 0.000 2.097 56 K HA -0.090 4.231 4.320 0.002 0.000 0.206 56 K C 2.201 178.854 176.600 0.088 0.000 1.049 56 K CA 1.427 57.757 56.287 0.072 0.000 0.933 56 K CB -0.141 32.352 32.500 -0.011 0.000 0.717 56 K HN 0.279 nan 8.250 nan 0.000 0.442 57 A N 1.020 123.923 122.820 0.139 0.000 1.877 57 A HA -0.217 4.104 4.320 0.002 0.000 0.216 57 A C 2.081 179.890 177.584 0.376 0.000 1.186 57 A CA 1.333 53.519 52.037 0.247 0.000 0.620 57 A CB -0.843 18.384 19.000 0.378 0.000 0.822 57 A HN 0.398 nan 8.150 nan 0.000 0.443 58 Y N 0.586 120.978 120.300 0.153 0.000 2.128 58 Y HA -0.245 4.306 4.550 0.002 0.000 0.284 58 Y C 2.516 178.376 175.900 -0.067 0.000 1.154 58 Y CA 2.242 60.199 58.100 -0.240 0.000 1.149 58 Y CB -0.269 37.898 38.460 -0.488 0.000 0.976 58 Y HN 0.252 nan 8.280 nan 0.000 0.505 59 R N -0.510 120.022 120.500 0.054 0.000 2.115 59 R HA -0.049 4.292 4.340 0.002 0.000 0.230 59 R C 2.057 178.356 176.300 -0.002 0.000 1.111 59 R CA 1.024 57.123 56.100 -0.001 0.000 0.976 59 R CB -0.362 29.985 30.300 0.080 0.000 0.870 59 R HN 0.388 nan 8.270 nan 0.000 0.445 60 A N 0.299 123.182 122.820 0.106 0.000 2.308 60 A HA 0.049 4.371 4.320 0.002 0.000 0.217 60 A C 1.671 179.441 177.584 0.310 0.000 1.216 60 A CA -0.091 52.070 52.037 0.207 0.000 0.864 60 A CB 0.046 19.197 19.000 0.252 0.000 0.902 60 A HN 0.136 nan 8.150 nan 0.000 0.499 61 L N 0.073 121.406 121.223 0.183 0.000 2.127 61 L HA -0.169 4.172 4.340 0.002 0.000 0.211 61 L C 1.312 178.172 176.870 -0.016 0.000 1.089 61 L CA 1.976 56.861 54.840 0.076 0.000 0.757 61 L CB -0.419 41.610 42.059 -0.049 0.000 0.899 61 L HN 0.330 nan 8.230 nan 0.000 0.434 62 D N -1.209 119.173 120.400 -0.031 0.000 2.265 62 D HA -0.141 4.500 4.640 0.002 0.000 0.208 62 D C 2.278 178.573 176.300 -0.008 0.000 0.977 62 D CA 1.349 55.328 54.000 -0.035 0.000 0.871 62 D CB -0.065 40.709 40.800 -0.042 0.000 0.925 62 D HN 0.553 nan 8.370 nan 0.000 0.485 63 S N -0.658 115.076 115.700 0.055 0.000 2.562 63 S HA -0.033 4.439 4.470 0.002 0.000 0.221 63 S C 0.605 175.202 174.600 -0.005 0.000 0.975 63 S CA -0.560 57.681 58.200 0.069 0.000 0.918 63 S CB -0.387 62.919 63.200 0.176 0.000 0.772 63 S HN 0.109 nan 8.310 nan 0.000 0.531 64 F N 3.301 123.063 119.950 -0.313 0.000 2.467 64 F HA 0.469 4.997 4.527 0.002 0.000 0.362 64 F C 1.144 176.753 175.800 -0.318 0.000 1.090 64 F CA -0.865 56.785 58.000 -0.584 0.000 1.202 64 F CB 0.697 39.059 39.000 -1.063 0.000 1.113 64 F HN -0.058 nan 8.300 nan 0.000 0.541 65 R N 3.376 123.262 120.500 -1.023 0.000 2.509 65 R HA 0.278 4.619 4.340 0.002 0.000 0.297 65 R C 1.004 176.836 176.300 -0.780 0.000 0.951 65 R CA 0.292 55.981 56.100 -0.686 0.000 1.103 65 R CB 0.736 30.810 30.300 -0.377 0.000 1.283 65 R HN 0.967 nan 8.270 nan 0.000 0.534 66 G N 1.446 109.392 108.800 -1.423 0.000 2.143 66 G HA2 -0.259 3.703 3.960 0.002 0.000 0.249 66 G HA3 -0.259 3.703 3.960 0.002 0.000 0.249 66 G C 0.260 174.923 174.900 -0.394 0.000 0.981 66 G CA 0.402 45.081 45.100 -0.702 0.000 0.665 66 G HN 0.261 nan 8.290 nan 0.000 0.528 67 D N 0.287 120.432 120.400 -0.425 0.000 2.350 67 D HA 0.187 4.828 4.640 0.002 0.000 0.216 67 D C 1.636 177.884 176.300 -0.085 0.000 0.968 67 D CA 1.592 55.476 54.000 -0.194 0.000 0.894 67 D CB 0.216 40.922 40.800 -0.156 0.000 0.909 67 D HN 0.910 nan 8.370 nan 0.000 0.520 68 S N -1.578 114.094 115.700 -0.048 0.000 2.671 68 S HA 0.714 5.186 4.470 0.002 0.000 0.277 68 S C -0.608 174.048 174.600 0.093 0.000 1.165 68 S CA -0.871 57.349 58.200 0.033 0.000 0.822 68 S CB 1.702 64.950 63.200 0.079 0.000 1.150 68 S HN -0.005 nan 8.310 nan 0.000 0.479 69 A N 0.553 123.353 122.820 -0.034 0.000 2.445 69 A HA 0.511 4.832 4.320 0.002 0.000 0.242 69 A C 0.645 178.194 177.584 -0.059 0.000 1.075 69 A CA -0.347 51.629 52.037 -0.101 0.000 0.777 69 A CB -0.617 18.069 19.000 -0.523 0.000 1.013 69 A HN 1.254 nan 8.150 nan 0.000 0.493 70 F N 2.421 122.298 119.950 -0.122 0.000 2.126 70 F HA -0.260 4.268 4.527 0.002 0.000 0.299 70 F C 1.953 177.503 175.800 -0.418 0.000 1.096 70 F CA 2.574 60.312 58.000 -0.436 0.000 1.255 70 F CB -0.663 38.049 39.000 -0.481 0.000 0.997 70 F HN 0.779 nan 8.300 nan 0.000 0.479 71 Y N -0.708 119.307 120.300 -0.475 0.000 2.165 71 Y HA -0.125 4.426 4.550 0.002 0.000 0.286 71 Y C 2.240 177.568 175.900 -0.953 0.000 1.155 71 Y CA 1.573 59.093 58.100 -0.966 0.000 1.164 71 Y CB -2.039 36.025 38.460 -0.661 0.000 0.978 71 Y HN -0.040 nan 8.280 nan 0.000 0.513 72 T N 0.259 114.287 114.554 -0.877 0.000 2.708 72 T HA -0.247 4.104 4.350 0.002 0.000 0.266 72 T C 1.325 175.892 174.700 -0.223 0.000 1.037 72 T CA 1.759 63.619 62.100 -0.401 0.000 1.146 72 T CB -0.767 67.895 68.868 -0.342 0.000 0.865 72 T HN 0.704 nan 8.240 nan 0.000 0.435 73 W N 1.473 122.520 121.300 -0.422 0.000 2.355 73 W HA -0.072 4.589 4.660 0.002 0.000 0.309 73 W C 1.951 178.220 176.519 -0.417 0.000 1.206 73 W CA 0.681 57.841 57.345 -0.309 0.000 1.284 73 W CB -0.578 28.757 29.460 -0.209 0.000 1.145 73 W HN 0.160 nan 8.180 nan 0.000 0.502 74 L N -0.180 120.727 121.223 -0.526 0.000 2.027 74 L HA -0.178 4.163 4.340 0.002 0.000 0.206 74 L C 2.286 178.937 176.870 -0.365 0.000 1.074 74 L CA 2.017 56.478 54.840 -0.631 0.000 0.745 74 L CB -1.405 40.105 42.059 -0.915 0.000 0.898 74 L HN 0.222 nan 8.230 nan 0.000 0.433 75 Y N -0.496 119.605 120.300 -0.332 0.000 2.224 75 Y HA -0.261 4.290 4.550 0.002 0.000 0.289 75 Y C 2.722 178.479 175.900 -0.239 0.000 1.146 75 Y CA 0.799 58.769 58.100 -0.217 0.000 1.182 75 Y CB -0.216 38.200 38.460 -0.074 0.000 0.983 75 Y HN 0.189 nan 8.280 nan 0.000 0.524 76 R N 0.264 120.698 120.500 -0.111 0.000 2.091 76 R HA -0.180 4.161 4.340 0.002 0.000 0.238 76 R C 2.154 178.296 176.300 -0.264 0.000 1.136 76 R CA 1.666 57.662 56.100 -0.174 0.000 0.959 76 R CB -0.438 29.750 30.300 -0.186 0.000 0.856 76 R HN 0.388 nan 8.270 nan 0.000 0.437 77 I N 0.466 120.800 120.570 -0.394 0.000 2.226 77 I HA -0.257 3.915 4.170 0.002 0.000 0.245 77 I C 2.593 178.535 176.117 -0.292 0.000 1.100 77 I CA 1.172 62.235 61.300 -0.395 0.000 1.374 77 I CB -0.342 37.326 38.000 -0.554 0.000 1.057 77 I HN 0.200 nan 8.210 nan 0.000 0.413 78 A N 0.276 122.931 122.820 -0.275 0.000 1.902 78 A HA -0.150 4.171 4.320 0.002 0.000 0.217 78 A C 2.421 179.849 177.584 -0.259 0.000 1.181 78 A CA 1.693 53.582 52.037 -0.248 0.000 0.623 78 A CB -0.934 17.935 19.000 -0.218 0.000 0.818 78 A HN 0.233 nan 8.150 nan 0.000 0.443 79 V N 0.534 120.281 119.914 -0.280 0.000 2.343 79 V HA -0.263 3.858 4.120 0.002 0.000 0.247 79 V C 2.279 178.162 176.094 -0.353 0.000 1.051 79 V CA 2.314 64.359 62.300 -0.426 0.000 1.036 79 V CB -1.122 30.484 31.823 -0.361 0.000 0.654 79 V HN 0.605 nan 8.190 nan 0.000 0.451 80 N N -0.067 118.487 118.700 -0.242 0.000 2.104 80 N HA -0.159 4.583 4.740 0.002 0.000 0.190 80 N C 1.862 177.285 175.510 -0.145 0.000 1.024 80 N CA 2.009 54.952 53.050 -0.179 0.000 0.853 80 N CB -0.423 37.968 38.487 -0.160 0.000 1.008 80 N HN 0.433 nan 8.380 nan 0.000 0.424 81 T N -0.081 114.383 114.554 -0.150 0.000 2.788 81 T HA -0.092 4.259 4.350 0.002 0.000 0.268 81 T C 1.898 176.564 174.700 -0.056 0.000 1.044 81 T CA 1.247 63.294 62.100 -0.088 0.000 1.139 81 T CB -0.438 68.367 68.868 -0.105 0.000 0.867 81 T HN 0.344 nan 8.240 nan 0.000 0.454 82 A N 1.720 124.453 122.820 -0.144 0.000 1.902 82 A HA -0.101 4.220 4.320 0.002 0.000 0.217 82 A C 2.281 179.843 177.584 -0.036 0.000 1.181 82 A CA 1.460 53.426 52.037 -0.118 0.000 0.623 82 A CB -0.384 18.460 19.000 -0.260 0.000 0.818 82 A HN 0.434 nan 8.150 nan 0.000 0.443 83 K N -0.380 119.952 120.400 -0.113 0.000 2.057 83 K HA -0.106 4.215 4.320 0.002 0.000 0.206 83 K C 1.705 178.309 176.600 0.006 0.000 1.050 83 K CA 1.344 57.603 56.287 -0.046 0.000 0.935 83 K CB -0.220 32.228 32.500 -0.086 0.000 0.715 83 K HN 0.377 nan 8.250 nan 0.000 0.439 84 N N 0.411 119.112 118.700 0.000 0.000 2.166 84 N HA -0.177 4.565 4.740 0.002 0.000 0.186 84 N C 1.610 177.143 175.510 0.038 0.000 1.019 84 N CA 1.067 54.122 53.050 0.009 0.000 0.856 84 N CB -0.409 38.078 38.487 -0.000 0.000 0.993 84 N HN 0.213 nan 8.380 nan 0.000 0.426 85 Y N 1.565 121.842 120.300 -0.038 0.000 2.145 85 Y HA -0.094 4.457 4.550 0.002 0.000 0.286 85 Y C 2.219 178.114 175.900 -0.008 0.000 1.145 85 Y CA 1.330 59.418 58.100 -0.020 0.000 1.148 85 Y CB -0.376 38.073 38.460 -0.018 0.000 0.981 85 Y HN -0.025 nan 8.280 nan 0.000 0.507 86 L N -0.734 120.586 121.223 0.161 0.000 2.012 86 L HA -0.257 4.084 4.340 0.002 0.000 0.210 86 L C 2.557 179.435 176.870 0.013 0.000 1.073 86 L CA 1.746 56.644 54.840 0.098 0.000 0.748 86 L CB -1.031 41.089 42.059 0.101 0.000 0.891 86 L HN 0.315 nan 8.230 nan 0.000 0.431 87 V N -2.716 117.197 119.914 -0.001 0.000 2.427 87 V HA -0.120 4.002 4.120 0.002 0.000 0.248 87 V C 2.282 178.342 176.094 -0.057 0.000 1.051 87 V CA 1.516 63.803 62.300 -0.021 0.000 1.048 87 V CB -1.203 30.610 31.823 -0.016 0.000 0.666 87 V HN 0.320 nan 8.190 nan 0.000 0.456 88 A N -0.874 121.886 122.820 -0.099 0.000 2.235 88 A HA 0.182 4.504 4.320 0.002 0.000 0.208 88 A C 1.412 178.886 177.584 -0.184 0.000 1.172 88 A CA 0.473 52.426 52.037 -0.140 0.000 0.786 88 A CB -0.303 18.595 19.000 -0.171 0.000 0.804 88 A HN 0.690 nan 8.150 nan 0.000 0.479 89 Q N -3.008 116.699 119.800 -0.156 0.000 3.226 89 Q HA 0.472 4.813 4.340 0.002 0.000 0.276 89 Q C 1.416 177.384 176.000 -0.053 0.000 1.029 89 Q CA 0.068 55.795 55.803 -0.128 0.000 0.854 89 Q CB -0.282 28.375 28.738 -0.134 0.000 1.567 89 Q HN 0.502 nan 8.270 nan 0.000 0.481 90 G N 0.717 109.502 108.800 -0.025 0.000 3.149 90 G HA2 -0.371 3.591 3.960 0.002 0.000 0.231 90 G HA3 -0.371 3.591 3.960 0.002 0.000 0.231 90 G C 0.383 175.273 174.900 -0.017 0.000 1.213 90 G CA 2.029 47.123 45.100 -0.009 0.000 1.088 90 G HN 0.431 nan 8.290 nan 0.000 0.659 121 L N 0.904 122.134 121.223 0.012 0.000 2.466 121 L HA 0.633 4.975 4.340 0.002 0.000 0.257 121 L C 0.366 177.236 176.870 0.000 0.000 1.189 121 L CA -0.420 54.425 54.840 0.009 0.000 0.813 121 L CB 0.698 42.762 42.059 0.009 0.000 1.118 121 L HN 0.271 nan 8.230 nan 0.000 0.471 122 M N 1.275 120.871 119.600 -0.007 0.000 2.414 122 M HA 0.389 4.870 4.480 0.002 0.000 0.287 122 M C -1.814 174.473 176.300 -0.021 0.000 1.181 122 M CA -0.494 54.797 55.300 -0.015 0.000 0.933 122 M CB 1.878 34.464 32.600 -0.023 0.000 1.732 122 M HN 0.403 nan 8.290 nan 0.000 0.486 123 L N 3.398 124.611 121.223 -0.017 0.000 2.410 123 L HA 0.203 4.544 4.340 0.002 0.000 0.273 123 L C 1.418 178.273 176.870 -0.026 0.000 1.152 123 L CA -0.016 54.814 54.840 -0.018 0.000 0.855 123 L CB 1.349 43.401 42.059 -0.011 0.000 1.129 123 L HN 1.043 nan 8.230 nan 0.000 0.463 124 S N 0.812 116.493 115.700 -0.031 0.000 2.399 124 S HA -0.205 4.266 4.470 0.002 0.000 0.231 124 S C 1.606 176.197 174.600 -0.015 0.000 1.022 124 S CA 0.979 59.155 58.200 -0.039 0.000 0.983 124 S CB -0.115 63.059 63.200 -0.044 0.000 0.803 124 S HN 0.734 nan 8.310 nan 0.000 0.480 125 E N 1.926 122.121 120.200 -0.009 0.000 2.110 125 E HA -0.152 4.199 4.350 0.002 0.000 0.193 125 E C 1.988 178.592 176.600 0.007 0.000 0.988 125 E CA 1.645 58.045 56.400 0.000 0.000 0.804 125 E CB -0.449 29.247 29.700 -0.006 0.000 0.745 125 E HN 0.804 nan 8.360 nan 0.000 0.458 126 E N -0.568 119.632 120.200 -0.000 0.000 2.047 126 E HA -0.180 4.172 4.350 0.002 0.000 0.191 126 E C 2.082 178.686 176.600 0.006 0.000 0.987 126 E CA 1.065 57.466 56.400 0.002 0.000 0.799 126 E CB -0.228 29.470 29.700 -0.004 0.000 0.752 126 E HN 0.310 nan 8.360 nan 0.000 0.449 127 L N 1.579 122.799 121.223 -0.005 0.000 2.042 127 L HA -0.175 4.166 4.340 0.002 0.000 0.210 127 L C 2.508 179.390 176.870 0.019 0.000 1.076 127 L CA 1.831 56.665 54.840 -0.009 0.000 0.749 127 L CB -0.458 41.580 42.059 -0.036 0.000 0.893 127 L HN 0.044 nan 8.230 nan 0.000 0.432 128 R N -1.050 119.479 120.500 0.048 0.000 2.081 128 R HA -0.180 4.162 4.340 0.002 0.000 0.235 128 R C 2.317 178.732 176.300 0.191 0.000 1.131 128 R CA 1.840 58.022 56.100 0.136 0.000 0.960 128 R CB -0.193 30.186 30.300 0.131 0.000 0.856 128 R HN 0.579 nan 8.270 nan 0.000 0.436 129 Q N 0.005 119.869 119.800 0.106 0.000 2.096 129 Q HA -0.179 4.163 4.340 0.002 0.000 0.204 129 Q C 2.186 178.240 176.000 0.090 0.000 0.982 129 Q CA 1.721 57.581 55.803 0.096 0.000 0.850 129 Q CB -0.089 28.676 28.738 0.044 0.000 0.901 129 Q HN 0.433 nan 8.270 nan 0.000 0.422 130 I N -0.145 120.455 120.570 0.048 0.000 2.252 130 I HA -0.240 3.932 4.170 0.002 0.000 0.245 130 I C 2.233 178.348 176.117 -0.003 0.000 1.102 130 I CA 0.704 62.015 61.300 0.018 0.000 1.385 130 I CB -0.227 37.772 38.000 -0.002 0.000 1.064 130 I HN 0.026 nan 8.210 nan 0.000 0.414 131 V N 0.545 120.447 119.914 -0.020 0.000 2.295 131 V HA -0.285 3.836 4.120 0.002 0.000 0.246 131 V C 2.222 178.190 176.094 -0.209 0.000 1.049 131 V CA 2.055 64.272 62.300 -0.137 0.000 1.024 131 V CB -0.644 31.060 31.823 -0.199 0.000 0.648 131 V HN 0.253 nan 8.190 nan 0.000 0.447 132 F N -0.225 119.714 119.950 -0.018 0.000 2.325 132 F HA -0.057 4.472 4.527 0.002 0.000 0.299 132 F C 2.585 178.375 175.800 -0.016 0.000 1.090 132 F CA 1.408 59.399 58.000 -0.016 0.000 1.392 132 F CB -0.301 38.691 39.000 -0.014 0.000 1.053 132 F HN -0.050 nan 8.300 nan 0.000 0.521 133 R N 0.269 120.842 120.500 0.122 0.000 2.081 133 R HA -0.136 4.205 4.340 0.002 0.000 0.235 133 R C 1.901 178.213 176.300 0.020 0.000 1.131 133 R CA 2.045 58.183 56.100 0.063 0.000 0.960 133 R CB -0.718 29.605 30.300 0.039 0.000 0.856 133 R HN 0.188 nan 8.270 nan 0.000 0.436 134 T N 1.552 116.097 114.554 -0.015 0.000 2.708 134 T HA -0.092 4.259 4.350 0.002 0.000 0.266 134 T C 1.969 176.639 174.700 -0.051 0.000 1.037 134 T CA 1.488 63.563 62.100 -0.041 0.000 1.146 134 T CB -0.175 68.653 68.868 -0.067 0.000 0.865 134 T HN 0.205 nan 8.240 nan 0.000 0.435 135 I N 1.060 121.581 120.570 -0.081 0.000 2.208 135 I HA -0.155 4.016 4.170 0.002 0.000 0.245 135 I C 2.572 178.685 176.117 -0.006 0.000 1.097 135 I CA 1.162 62.416 61.300 -0.078 0.000 1.363 135 I CB -0.286 37.618 38.000 -0.161 0.000 1.051 135 I HN 0.125 nan 8.210 nan 0.000 0.413 136 E N 0.352 120.574 120.200 0.036 0.000 2.418 136 E HA -0.104 4.248 4.350 0.002 0.000 0.197 136 E C 2.114 178.725 176.600 0.017 0.000 1.026 136 E CA 1.158 57.585 56.400 0.046 0.000 0.862 136 E CB -0.118 29.623 29.700 0.068 0.000 0.799 136 E HN 0.538 nan 8.360 nan 0.000 0.518 137 S N -0.707 114.994 115.700 0.002 0.000 2.535 137 S HA 0.144 4.616 4.470 0.002 0.000 0.214 137 S C 1.037 175.627 174.600 -0.017 0.000 0.980 137 S CA -0.329 57.867 58.200 -0.007 0.000 0.907 137 S CB -0.008 63.186 63.200 -0.011 0.000 0.790 137 S HN 0.017 nan 8.310 nan 0.000 0.510 138 L N 1.992 123.201 121.223 -0.023 0.000 2.473 138 L HA 0.322 4.663 4.340 0.002 0.000 0.268 138 L C -2.189 174.667 176.870 -0.024 0.000 1.215 138 L CA -2.050 52.771 54.840 -0.032 0.000 0.823 138 L CB -0.296 41.738 42.059 -0.042 0.000 1.099 138 L HN 0.029 nan 8.230 nan 0.000 0.483 139 P HA -0.033 nan 4.420 nan 0.000 0.265 139 P C 0.006 177.295 177.300 -0.019 0.000 1.187 139 P CA 0.125 63.211 63.100 -0.023 0.000 0.766 139 P CB 0.429 32.112 31.700 -0.028 0.000 0.820 140 E N 1.839 122.032 120.200 -0.012 0.000 2.160 140 E HA -0.240 4.112 4.350 0.002 0.000 0.195 140 E C 1.295 177.889 176.600 -0.010 0.000 0.991 140 E CA 1.427 57.823 56.400 -0.007 0.000 0.810 140 E CB -0.368 29.331 29.700 -0.003 0.000 0.742 140 E HN 0.604 nan 8.360 nan 0.000 0.466 141 D N 1.475 121.866 120.400 -0.015 0.000 2.183 141 D HA -0.156 4.485 4.640 0.002 0.000 0.203 141 D C 2.003 178.287 176.300 -0.026 0.000 0.969 141 D CA 0.734 54.723 54.000 -0.018 0.000 0.842 141 D CB -0.297 40.491 40.800 -0.019 0.000 0.957 141 D HN 0.260 nan 8.370 nan 0.000 0.484 142 L N 0.094 121.298 121.223 -0.032 0.000 2.056 142 L HA -0.040 4.302 4.340 0.002 0.000 0.207 142 L C 3.018 179.866 176.870 -0.037 0.000 1.078 142 L CA 0.836 55.650 54.840 -0.043 0.000 0.749 142 L CB -0.518 41.508 42.059 -0.055 0.000 0.901 142 L HN 0.035 nan 8.230 nan 0.000 0.433 143 R N 0.066 120.550 120.500 -0.027 0.000 2.073 143 R HA -0.220 4.121 4.340 0.002 0.000 0.234 143 R C 2.569 178.867 176.300 -0.003 0.000 1.134 143 R CA 2.067 58.157 56.100 -0.015 0.000 0.952 143 R CB -0.263 30.037 30.300 -0.001 0.000 0.850 143 R HN 0.147 nan 8.270 nan 0.000 0.433 144 M N 0.309 119.908 119.600 -0.002 0.000 2.080 144 M HA -0.074 4.407 4.480 0.002 0.000 0.260 144 M C 2.340 178.640 176.300 0.000 0.000 1.068 144 M CA 1.916 57.219 55.300 0.005 0.000 1.109 144 M CB -0.976 31.625 32.600 0.002 0.000 1.342 144 M HN 0.544 nan 8.290 nan 0.000 0.405 145 A N -0.428 122.383 122.820 -0.016 0.000 1.858 145 A HA -0.126 4.196 4.320 0.002 0.000 0.216 145 A C 2.272 179.847 177.584 -0.015 0.000 1.190 145 A CA 2.072 54.092 52.037 -0.027 0.000 0.617 145 A CB -0.955 18.010 19.000 -0.059 0.000 0.827 145 A HN 0.748 nan 8.150 nan 0.000 0.443 146 I N 0.257 120.815 120.570 -0.020 0.000 2.394 146 I HA -0.205 3.966 4.170 0.002 0.000 0.251 146 I C 2.631 178.751 176.117 0.005 0.000 1.136 146 I CA 1.996 63.288 61.300 -0.014 0.000 1.425 146 I CB -0.124 37.852 38.000 -0.042 0.000 1.079 146 I HN 0.573 nan 8.210 nan 0.000 0.425 147 T N -0.900 113.663 114.554 0.014 0.000 2.857 147 T HA -0.101 4.250 4.350 0.002 0.000 0.266 147 T C 1.901 176.632 174.700 0.051 0.000 1.048 147 T CA 0.829 62.956 62.100 0.044 0.000 1.139 147 T CB -0.707 68.201 68.868 0.066 0.000 0.874 147 T HN 0.313 nan 8.240 nan 0.000 0.455 148 L N 0.343 121.592 121.223 0.042 0.000 2.083 148 L HA -0.006 4.336 4.340 0.002 0.000 0.209 148 L C 3.125 180.034 176.870 0.064 0.000 1.083 148 L CA 1.367 56.236 54.840 0.049 0.000 0.752 148 L CB -0.460 41.624 42.059 0.041 0.000 0.899 148 L HN 0.222 nan 8.230 nan 0.000 0.433 149 R N 0.300 120.841 120.500 0.069 0.000 2.061 149 R HA -0.122 4.220 4.340 0.002 0.000 0.230 149 R C 2.191 178.539 176.300 0.080 0.000 1.140 149 R CA 1.482 57.641 56.100 0.098 0.000 0.940 149 R CB -0.198 30.176 30.300 0.122 0.000 0.839 149 R HN 0.184 nan 8.270 nan 0.000 0.429 150 E N -0.044 120.193 120.200 0.062 0.000 2.170 150 E HA -0.016 4.335 4.350 0.002 0.000 0.191 150 E C 1.995 178.631 176.600 0.061 0.000 0.981 150 E CA 0.896 57.328 56.400 0.052 0.000 0.830 150 E CB 0.147 29.864 29.700 0.029 0.000 0.775 150 E HN 0.385 nan 8.360 nan 0.000 0.470 151 L N 0.494 121.760 121.223 0.071 0.000 2.286 151 L HA 0.036 4.377 4.340 0.002 0.000 0.203 151 L C 1.385 178.296 176.870 0.069 0.000 1.068 151 L CA 0.647 55.535 54.840 0.080 0.000 0.811 151 L CB 0.056 42.174 42.059 0.100 0.000 0.989 151 L HN -0.103 nan 8.230 nan 0.000 0.467 152 D N -0.020 120.420 120.400 0.066 0.000 2.360 152 D HA 0.085 4.726 4.640 0.002 0.000 0.210 152 D C 1.491 177.833 176.300 0.069 0.000 1.047 152 D CA 0.960 54.997 54.000 0.062 0.000 0.854 152 D CB 0.753 41.586 40.800 0.055 0.000 0.936 152 D HN 0.347 nan 8.370 nan 0.000 0.514 153 G N 1.426 110.271 108.800 0.075 0.000 2.155 153 G HA2 -0.296 3.665 3.960 0.002 0.000 0.257 153 G HA3 -0.296 3.665 3.960 0.002 0.000 0.257 153 G C 0.391 175.340 174.900 0.082 0.000 0.983 153 G CA 0.071 45.220 45.100 0.082 0.000 0.676 153 G HN 0.313 nan 8.290 nan 0.000 0.528 154 L N 1.392 122.664 121.223 0.082 0.000 2.439 154 L HA 0.412 4.754 4.340 0.002 0.000 0.269 154 L C 1.573 178.510 176.870 0.111 0.000 1.179 154 L CA 0.156 55.046 54.840 0.083 0.000 0.828 154 L CB 0.756 42.861 42.059 0.076 0.000 1.106 154 L HN 0.460 nan 8.230 nan 0.000 0.467 155 S N 0.743 116.503 115.700 0.100 0.000 2.624 155 S HA 0.122 4.593 4.470 0.002 0.000 0.263 155 S C 1.000 175.742 174.600 0.237 0.000 1.287 155 S CA -0.586 57.683 58.200 0.115 0.000 0.990 155 S CB 0.534 63.768 63.200 0.056 0.000 0.950 155 S HN 0.403 nan 8.310 nan 0.000 0.561 156 Y N 1.696 122.010 120.300 0.023 0.000 2.165 156 Y HA -0.108 4.444 4.550 0.002 0.000 0.286 156 Y C 2.598 178.509 175.900 0.018 0.000 1.155 156 Y CA 1.647 59.759 58.100 0.021 0.000 1.164 156 Y CB -1.430 37.041 38.460 0.019 0.000 0.978 156 Y HN 0.927 nan 8.280 nan 0.000 0.513 157 E N 0.038 120.344 120.200 0.177 0.000 2.208 157 E HA -0.145 4.206 4.350 0.002 0.000 0.193 157 E C 1.658 178.304 176.600 0.077 0.000 0.988 157 E CA 1.515 57.976 56.400 0.103 0.000 0.828 157 E CB -0.566 29.176 29.700 0.070 0.000 0.763 157 E HN 0.477 nan 8.360 nan 0.000 0.478 158 E N 0.544 120.792 120.200 0.080 0.000 2.072 158 E HA -0.070 4.282 4.350 0.002 0.000 0.191 158 E C 2.048 178.682 176.600 0.056 0.000 0.985 158 E CA 1.222 57.658 56.400 0.061 0.000 0.801 158 E CB -0.144 29.592 29.700 0.060 0.000 0.750 158 E HN 0.347 nan 8.360 nan 0.000 0.452 159 I N 1.060 121.671 120.570 0.069 0.000 2.252 159 I HA -0.224 3.948 4.170 0.002 0.000 0.245 159 I C 2.511 178.644 176.117 0.026 0.000 1.102 159 I CA 0.798 62.124 61.300 0.043 0.000 1.385 159 I CB -0.268 37.754 38.000 0.036 0.000 1.064 159 I HN 0.068 nan 8.210 nan 0.000 0.414 160 A N 0.868 123.707 122.820 0.033 0.000 1.940 160 A HA -0.194 4.127 4.320 0.002 0.000 0.219 160 A C 2.529 180.126 177.584 0.021 0.000 1.176 160 A CA 2.001 54.051 52.037 0.021 0.000 0.631 160 A CB -0.772 18.249 19.000 0.034 0.000 0.814 160 A HN 0.441 nan 8.150 nan 0.000 0.446 161 A N -0.253 122.584 122.820 0.027 0.000 1.897 161 A HA 0.001 4.322 4.320 0.002 0.000 0.215 161 A C 2.104 179.699 177.584 0.018 0.000 1.181 161 A CA 1.388 53.438 52.037 0.022 0.000 0.620 161 A CB -0.529 18.486 19.000 0.025 0.000 0.821 161 A HN 0.476 nan 8.150 nan 0.000 0.443 162 I N -0.716 119.866 120.570 0.020 0.000 2.252 162 I HA -0.237 3.934 4.170 0.002 0.000 0.245 162 I C 2.268 178.391 176.117 0.011 0.000 1.102 162 I CA 1.387 62.697 61.300 0.016 0.000 1.385 162 I CB -0.181 37.830 38.000 0.019 0.000 1.064 162 I HN 0.295 nan 8.210 nan 0.000 0.414 163 M N -0.449 119.156 119.600 0.008 0.000 2.495 163 M HA 0.041 4.522 4.480 0.002 0.000 0.237 163 M C 0.026 176.328 176.300 0.002 0.000 1.131 163 M CA 0.200 55.502 55.300 0.002 0.000 1.032 163 M CB -0.083 32.514 32.600 -0.005 0.000 1.513 163 M HN 0.049 nan 8.290 nan 0.000 0.488 164 D N 1.650 122.054 120.400 0.006 0.000 2.697 164 D HA -0.161 4.480 4.640 0.002 0.000 0.238 164 D C -0.866 175.436 176.300 0.004 0.000 1.152 164 D CA 0.543 54.547 54.000 0.006 0.000 0.666 164 D CB -0.680 40.123 40.800 0.005 0.000 1.037 164 D HN 0.602 nan 8.370 nan 0.000 0.423 165 C N -2.164 117.138 119.300 0.003 0.000 3.291 165 C HA 0.915 5.376 4.460 0.002 0.000 0.316 165 C C -2.592 172.400 174.990 0.004 0.000 1.391 165 C CA -1.736 57.282 59.018 0.001 0.000 1.394 165 C CB 1.332 29.068 27.740 -0.007 0.000 1.744 165 C HN 0.185 nan 8.230 nan 0.000 0.461 166 P HA 0.211 nan 4.420 nan 0.000 0.272 166 P C 0.974 178.281 177.300 0.011 0.000 1.230 166 P CA -0.136 62.970 63.100 0.011 0.000 0.788 166 P CB 0.503 32.209 31.700 0.010 0.000 0.949 167 V N 1.914 121.846 119.914 0.031 0.000 2.392 167 V HA -0.201 3.920 4.120 0.002 0.000 0.249 167 V C 2.447 178.559 176.094 0.029 0.000 1.059 167 V CA 2.746 65.078 62.300 0.054 0.000 1.051 167 V CB -1.577 30.308 31.823 0.103 0.000 0.658 167 V HN 0.865 nan 8.190 nan 0.000 0.455 168 G N -1.192 107.625 108.800 0.027 0.000 2.443 168 G HA2 -0.193 3.769 3.960 0.002 0.000 0.219 168 G HA3 -0.193 3.769 3.960 0.002 0.000 0.219 168 G C 1.646 176.536 174.900 -0.016 0.000 1.131 168 G CA 1.329 46.439 45.100 0.017 0.000 0.775 168 G HN 0.480 nan 8.290 nan 0.000 0.547 169 T N 0.565 115.105 114.554 -0.023 0.000 2.857 169 T HA -0.044 4.307 4.350 0.002 0.000 0.266 169 T C 2.570 177.224 174.700 -0.077 0.000 1.048 169 T CA 0.907 62.987 62.100 -0.032 0.000 1.139 169 T CB -0.062 68.794 68.868 -0.020 0.000 0.874 169 T HN 0.067 nan 8.240 nan 0.000 0.455 170 V N 1.686 121.526 119.914 -0.124 0.000 2.295 170 V HA -0.165 3.957 4.120 0.002 0.000 0.246 170 V C 2.654 178.510 176.094 -0.397 0.000 1.049 170 V CA 1.673 63.831 62.300 -0.236 0.000 1.024 170 V CB -0.583 31.084 31.823 -0.260 0.000 0.648 170 V HN 0.371 nan 8.190 nan 0.000 0.447 171 R N -0.058 120.180 120.500 -0.437 0.000 2.096 171 R HA -0.224 4.117 4.340 0.002 0.000 0.240 171 R C 2.627 178.872 176.300 -0.092 0.000 1.139 171 R CA 2.162 58.045 56.100 -0.362 0.000 0.952 171 R CB -0.540 29.735 30.300 -0.042 0.000 0.854 171 R HN 0.494 nan 8.270 nan 0.000 0.436 172 S N -0.074 115.613 115.700 -0.023 0.000 2.356 172 S HA -0.125 4.346 4.470 0.002 0.000 0.223 172 S C 1.982 176.626 174.600 0.072 0.000 1.032 172 S CA 1.216 59.471 58.200 0.092 0.000 1.005 172 S CB -0.113 63.123 63.200 0.061 0.000 0.867 172 S HN 0.410 nan 8.310 nan 0.000 0.449 173 R N 0.214 120.702 120.500 -0.021 0.000 2.091 173 R HA 0.005 4.346 4.340 0.002 0.000 0.238 173 R C 2.323 178.594 176.300 -0.048 0.000 1.136 173 R CA 1.857 57.930 56.100 -0.044 0.000 0.959 173 R CB -0.495 29.766 30.300 -0.064 0.000 0.856 173 R HN 0.478 nan 8.270 nan 0.000 0.437 174 I N -0.029 120.505 120.570 -0.061 0.000 2.252 174 I HA -0.274 3.898 4.170 0.002 0.000 0.245 174 I C 2.223 178.368 176.117 0.047 0.000 1.102 174 I CA 1.014 62.296 61.300 -0.030 0.000 1.385 174 I CB -0.282 37.679 38.000 -0.065 0.000 1.064 174 I HN 0.106 nan 8.210 nan 0.000 0.414 175 F N 2.279 122.196 119.950 -0.055 0.000 2.102 175 F HA -0.190 4.338 4.527 0.002 0.000 0.298 175 F C 2.594 178.376 175.800 -0.031 0.000 1.105 175 F CA 1.578 59.562 58.000 -0.027 0.000 1.239 175 F CB -0.481 38.509 39.000 -0.018 0.000 0.991 175 F HN -0.153 nan 8.300 nan 0.000 0.474 176 R N 0.277 120.555 120.500 -0.369 0.000 2.096 176 R HA -0.079 4.263 4.340 0.002 0.000 0.235 176 R C 2.499 178.625 176.300 -0.290 0.000 1.127 176 R CA 1.180 57.007 56.100 -0.455 0.000 0.968 176 R CB -0.833 29.326 30.300 -0.236 0.000 0.861 176 R HN 0.419 nan 8.270 nan 0.000 0.440 177 A N 1.248 123.962 122.820 -0.177 0.000 1.877 177 A HA -0.167 4.154 4.320 0.002 0.000 0.216 177 A C 2.084 179.587 177.584 -0.135 0.000 1.186 177 A CA 1.212 53.170 52.037 -0.132 0.000 0.620 177 A CB -0.339 18.607 19.000 -0.091 0.000 0.822 177 A HN 0.200 nan 8.150 nan 0.000 0.443 178 R N -0.484 119.945 120.500 -0.119 0.000 2.081 178 R HA -0.108 4.233 4.340 0.002 0.000 0.235 178 R C 2.137 178.362 176.300 -0.125 0.000 1.131 178 R CA 1.376 57.425 56.100 -0.085 0.000 0.960 178 R CB -0.264 30.036 30.300 -0.001 0.000 0.856 178 R HN 0.507 nan 8.270 nan 0.000 0.436 179 E N 0.517 120.574 120.200 -0.238 0.000 2.085 179 E HA -0.181 4.170 4.350 0.002 0.000 0.194 179 E C 2.010 178.511 176.600 -0.165 0.000 0.994 179 E CA 1.418 57.675 56.400 -0.240 0.000 0.801 179 E CB -0.209 29.230 29.700 -0.435 0.000 0.743 179 E HN 0.356 nan 8.360 nan 0.000 0.453 180 A N 1.017 123.736 122.820 -0.168 0.000 1.933 180 A HA -0.147 4.174 4.320 0.002 0.000 0.218 180 A C 2.304 179.831 177.584 -0.096 0.000 1.175 180 A CA 1.142 53.106 52.037 -0.120 0.000 0.628 180 A CB -0.567 18.364 19.000 -0.114 0.000 0.814 180 A HN 0.168 nan 8.150 nan 0.000 0.444 181 I N -0.445 120.064 120.570 -0.101 0.000 2.286 181 I HA -0.198 3.974 4.170 0.002 0.000 0.245 181 I C 2.253 178.327 176.117 -0.072 0.000 1.104 181 I CA 1.694 62.939 61.300 -0.091 0.000 1.397 181 I CB -0.417 37.517 38.000 -0.111 0.000 1.072 181 I HN 0.430 nan 8.210 nan 0.000 0.417 182 D N 1.188 121.548 120.400 -0.067 0.000 2.149 182 D HA -0.285 4.356 4.640 0.002 0.000 0.198 182 D C 1.889 178.164 176.300 -0.042 0.000 0.990 182 D CA 1.671 55.643 54.000 -0.046 0.000 0.839 182 D CB -0.134 40.645 40.800 -0.035 0.000 0.948 182 D HN 0.181 nan 8.370 nan 0.000 0.460 183 N N -0.419 118.250 118.700 -0.051 0.000 2.104 183 N HA -0.163 4.579 4.740 0.002 0.000 0.190 183 N C 1.342 176.830 175.510 -0.036 0.000 1.024 183 N CA 1.278 54.303 53.050 -0.042 0.000 0.853 183 N CB 0.070 38.527 38.487 -0.050 0.000 1.008 183 N HN 0.002 nan 8.380 nan 0.000 0.424 184 K N -0.202 120.174 120.400 -0.041 0.000 2.167 184 K HA 0.101 4.423 4.320 0.002 0.000 0.203 184 K C 1.919 178.500 176.600 -0.031 0.000 1.052 184 K CA 0.394 56.661 56.287 -0.034 0.000 0.956 184 K CB -0.513 31.963 32.500 -0.039 0.000 0.735 184 K HN 0.116 nan 8.250 nan 0.000 0.451 185 V N 1.736 121.629 119.914 -0.034 0.000 2.379 185 V HA -0.189 3.933 4.120 0.002 0.000 0.245 185 V C 2.365 178.446 176.094 -0.021 0.000 1.044 185 V CA 1.317 63.599 62.300 -0.030 0.000 1.036 185 V CB -0.337 31.465 31.823 -0.035 0.000 0.664 185 V HN 0.229 nan 8.190 nan 0.000 0.453 186 Q N 0.145 119.934 119.800 -0.018 0.000 2.029 186 Q HA -0.187 4.154 4.340 0.002 0.000 0.209 186 Q C 0.226 176.220 176.000 -0.010 0.000 0.999 186 Q CA 2.505 58.300 55.803 -0.012 0.000 0.857 186 Q CB -2.158 26.574 28.738 -0.011 0.000 0.926 186 Q HN 0.524 nan 8.270 nan 0.000 0.415 187 P HA -0.091 nan 4.420 nan 0.000 0.228 187 P C 1.123 178.417 177.300 -0.009 0.000 1.151 187 P CA 1.047 64.142 63.100 -0.009 0.000 0.770 187 P CB -0.126 31.568 31.700 -0.010 0.000 0.786 188 L N -1.593 119.624 121.223 -0.011 0.000 2.408 188 L HA 0.076 4.417 4.340 0.002 0.000 0.215 188 L C 2.056 178.921 176.870 -0.009 0.000 1.081 188 L CA 0.474 55.308 54.840 -0.010 0.000 0.840 188 L CB -0.370 41.681 42.059 -0.014 0.000 1.002 188 L HN -0.175 nan 8.230 nan 0.000 0.468 189 I N -0.055 120.511 120.570 -0.008 0.000 3.427 189 I HA 0.022 4.193 4.170 0.002 0.000 0.288 189 I C 1.572 177.690 176.117 0.001 0.000 1.249 189 I CA 0.440 61.738 61.300 -0.003 0.000 1.421 189 I CB -1.011 36.988 38.000 -0.002 0.000 1.086 189 I HN 0.295 nan 8.210 nan 0.000 0.448 190 R N 0.000 120.500 120.500 -0.001 0.000 2.786 190 R HA 0.000 4.341 4.340 0.002 0.000 0.208 190 R CA 0.000 56.100 56.100 0.001 0.000 0.921 190 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535