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 2ajy_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVITQDELS NPVTSGESVS IScRSSKDGR TYLNWFLQRP GQSPQLLIYL DATA SEQUENCE MSTRASGVSD RFSGSGSGTD FTLEISRVKA EDVGVYYcQQ FVEYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.274 176.300 -0.043 0.000 2.045 1 D CA 0.000 53.949 54.000 -0.086 0.000 0.868 1 D CB 0.000 40.745 40.800 -0.091 0.000 0.688 2 I N 1.162 121.709 120.570 -0.037 0.000 2.598 2 I HA 0.081 4.253 4.170 0.003 0.000 0.284 2 I C 0.332 176.457 176.117 0.014 0.000 1.140 2 I CA -0.137 61.162 61.300 -0.002 0.000 1.420 2 I CB 0.618 38.623 38.000 0.009 0.000 1.387 2 I HN 0.028 nan 8.210 nan 0.000 0.553 3 V N 8.214 128.145 119.914 0.028 0.000 2.427 3 V HA 0.422 4.544 4.120 0.003 0.000 0.286 3 V C 0.133 176.262 176.094 0.059 0.000 1.034 3 V CA -0.468 61.858 62.300 0.043 0.000 0.893 3 V CB 1.764 33.611 31.823 0.039 0.000 0.982 3 V HN 0.456 nan 8.190 nan 0.000 0.452 4 I N 4.410 125.022 120.570 0.071 0.000 2.382 4 I HA 0.400 4.571 4.170 0.003 0.000 0.286 4 I C 0.301 176.477 176.117 0.098 0.000 1.002 4 I CA -0.302 61.047 61.300 0.082 0.000 1.135 4 I CB 2.170 40.207 38.000 0.062 0.000 1.288 4 I HN 0.702 nan 8.210 nan 0.000 0.448 5 T N 2.708 117.323 114.554 0.101 0.000 2.907 5 T HA 0.633 4.984 4.350 0.003 0.000 0.284 5 T C -0.477 174.297 174.700 0.123 0.000 1.004 5 T CA -0.732 61.430 62.100 0.103 0.000 1.063 5 T CB 1.916 70.836 68.868 0.086 0.000 0.992 5 T HN 0.568 nan 8.240 nan 0.000 0.483 6 Q N 1.166 121.040 119.800 0.124 0.000 2.379 6 Q HA 0.346 4.687 4.340 0.003 0.000 0.278 6 Q C -1.554 174.512 176.000 0.111 0.000 1.068 6 Q CA -0.982 54.906 55.803 0.142 0.000 0.816 6 Q CB 2.253 31.092 28.738 0.170 0.000 1.387 6 Q HN 0.701 nan 8.270 nan 0.000 0.413 7 D N 1.468 121.930 120.400 0.104 0.000 2.382 7 D HA -0.054 4.587 4.640 0.003 0.000 0.245 7 D C 0.859 177.202 176.300 0.072 0.000 1.120 7 D CA 0.244 54.291 54.000 0.077 0.000 0.890 7 D CB 0.896 41.736 40.800 0.067 0.000 1.201 7 D HN 0.582 nan 8.370 nan 0.000 0.433 8 E N 1.794 122.028 120.200 0.057 0.000 2.118 8 E HA -0.112 4.239 4.350 0.003 0.000 0.195 8 E C -0.092 176.536 176.600 0.048 0.000 0.992 8 E CA 0.974 57.404 56.400 0.050 0.000 0.804 8 E CB 0.255 29.979 29.700 0.040 0.000 0.741 8 E HN 0.409 nan 8.360 nan 0.000 0.458 9 L N -0.557 120.694 121.223 0.046 0.000 2.303 9 L HA 0.346 4.688 4.340 0.003 0.000 0.256 9 L C -0.483 176.413 176.870 0.044 0.000 1.034 9 L CA -0.965 53.903 54.840 0.047 0.000 0.832 9 L CB 2.184 44.266 42.059 0.039 0.000 1.403 9 L HN -0.032 nan 8.230 nan 0.000 0.419 10 S N -0.961 114.764 115.700 0.042 0.000 2.607 10 S HA 0.533 5.005 4.470 0.003 0.000 0.303 10 S C -0.718 173.900 174.600 0.029 0.000 1.086 10 S CA -1.044 57.172 58.200 0.026 0.000 0.995 10 S CB 1.495 64.700 63.200 0.008 0.000 1.084 10 S HN 0.515 nan 8.310 nan 0.000 0.507 11 N N 2.634 121.346 118.700 0.019 0.000 2.441 11 N HA 0.228 4.970 4.740 0.003 0.000 0.251 11 N C -2.513 173.017 175.510 0.033 0.000 1.242 11 N CA -0.781 52.283 53.050 0.024 0.000 0.898 11 N CB -0.116 38.380 38.487 0.014 0.000 1.100 11 N HN 0.541 nan 8.380 nan 0.000 0.443 12 P HA 0.030 nan 4.420 nan 0.000 0.267 12 P C -0.420 176.904 177.300 0.041 0.000 1.205 12 P CA 0.047 63.190 63.100 0.071 0.000 0.765 12 P CB 0.616 32.387 31.700 0.117 0.000 0.828 13 V N 3.998 123.929 119.914 0.028 0.000 2.483 13 V HA 0.257 4.379 4.120 0.003 0.000 0.295 13 V C 0.788 176.878 176.094 -0.007 0.000 1.035 13 V CA -0.300 61.999 62.300 -0.002 0.000 0.896 13 V CB 1.624 33.432 31.823 -0.025 0.000 0.986 13 V HN 0.499 nan 8.190 nan 0.000 0.447 14 T N 2.938 117.480 114.554 -0.021 0.000 2.869 14 T HA 0.154 4.506 4.350 0.003 0.000 0.295 14 T C 0.450 175.124 174.700 -0.042 0.000 0.987 14 T CA 0.108 62.188 62.100 -0.034 0.000 1.109 14 T CB 1.120 69.968 68.868 -0.034 0.000 0.932 14 T HN 0.793 nan 8.240 nan 0.000 0.518 15 S N 2.056 117.728 115.700 -0.048 0.000 2.575 15 S HA 0.359 4.831 4.470 0.003 0.000 0.295 15 S C 1.477 176.048 174.600 -0.048 0.000 1.267 15 S CA 0.976 59.148 58.200 -0.047 0.000 1.074 15 S CB -0.577 62.594 63.200 -0.048 0.000 0.829 15 S HN 1.118 nan 8.310 nan 0.000 0.497 16 G N 4.017 112.786 108.800 -0.052 0.000 2.491 16 G HA2 -0.175 3.787 3.960 0.003 0.000 0.203 16 G HA3 -0.175 3.787 3.960 0.003 0.000 0.203 16 G C -0.134 174.731 174.900 -0.059 0.000 1.052 16 G CA 0.043 45.112 45.100 -0.052 0.000 0.675 16 G HN 0.859 nan 8.290 nan 0.000 0.504 17 E N 1.183 121.348 120.200 -0.058 0.000 2.342 17 E HA 0.680 5.032 4.350 0.003 0.000 0.257 17 E C -0.482 176.068 176.600 -0.085 0.000 1.150 17 E CA -0.234 56.129 56.400 -0.063 0.000 0.926 17 E CB 1.201 30.870 29.700 -0.051 0.000 1.074 17 E HN 0.156 nan 8.360 nan 0.000 0.449 18 S N 0.369 116.014 115.700 -0.091 0.000 2.578 18 S HA 0.437 4.909 4.470 0.003 0.000 0.283 18 S C -0.694 173.835 174.600 -0.117 0.000 1.195 18 S CA -0.854 57.273 58.200 -0.121 0.000 1.050 18 S CB 1.730 64.859 63.200 -0.119 0.000 1.012 18 S HN 0.429 nan 8.310 nan 0.000 0.511 19 V N 1.904 121.728 119.914 -0.151 0.000 2.962 19 V HA 0.745 4.866 4.120 0.003 0.000 0.313 19 V C -1.003 174.984 176.094 -0.179 0.000 1.099 19 V CA -0.383 61.832 62.300 -0.142 0.000 0.971 19 V CB 2.501 34.243 31.823 -0.136 0.000 1.028 19 V HN 0.853 nan 8.190 nan 0.000 0.430 20 S N 5.782 121.393 115.700 -0.148 0.000 2.502 20 S HA 0.690 5.162 4.470 0.003 0.000 0.304 20 S C -0.733 173.778 174.600 -0.148 0.000 1.097 20 S CA -0.383 57.721 58.200 -0.161 0.000 1.045 20 S CB 1.247 64.384 63.200 -0.105 0.000 1.019 20 S HN 0.589 nan 8.310 nan 0.000 0.481 21 I N 2.329 122.771 120.570 -0.214 0.000 2.404 21 I HA 0.401 4.573 4.170 0.003 0.000 0.293 21 I C 0.089 176.202 176.117 -0.007 0.000 0.992 21 I CA -0.318 60.896 61.300 -0.142 0.000 1.149 21 I CB 1.942 39.781 38.000 -0.269 0.000 1.315 21 I HN 0.459 nan 8.210 nan 0.000 0.446 22 S N 4.152 119.945 115.700 0.154 0.000 2.681 22 S HA 0.611 5.083 4.470 0.003 0.000 0.299 22 S C -0.948 173.912 174.600 0.434 0.000 1.113 22 S CA -0.576 57.801 58.200 0.295 0.000 1.013 22 S CB 2.131 65.434 63.200 0.171 0.000 1.076 22 S HN 0.772 nan 8.310 nan 0.000 0.534 23 c N 2.330 121.194 118.600 0.441 0.000 2.752 23 c HA 0.769 5.340 4.570 0.003 0.000 0.360 23 c C -0.955 173.322 174.090 0.312 0.000 1.081 23 c CA -0.640 55.884 56.329 0.325 0.000 1.272 23 c CB 0.728 43.344 42.510 0.177 0.000 1.754 23 c HN 1.061 nan 8.230 nan 0.000 0.483 24 R N 3.736 124.368 120.500 0.219 0.000 2.599 24 R HA 0.739 5.081 4.340 0.003 0.000 0.295 24 R C -0.702 175.707 176.300 0.183 0.000 0.963 24 R CA 0.052 56.272 56.100 0.199 0.000 0.883 24 R CB 1.891 32.264 30.300 0.122 0.000 1.171 24 R HN 0.847 nan 8.270 nan 0.000 0.450 25 S N 1.074 116.907 115.700 0.221 0.000 2.565 25 S HA 0.198 4.670 4.470 0.003 0.000 0.290 25 S C 0.770 175.440 174.600 0.118 0.000 1.150 25 S CA -0.380 57.923 58.200 0.171 0.000 1.058 25 S CB 1.379 64.720 63.200 0.235 0.000 1.032 25 S HN 0.755 nan 8.310 nan 0.000 0.510 26 S N 2.816 118.566 115.700 0.084 0.000 2.522 26 S HA 0.067 4.539 4.470 0.003 0.000 0.227 26 S C 0.932 175.568 174.600 0.059 0.000 0.986 26 S CA 0.606 58.843 58.200 0.061 0.000 0.929 26 S CB -0.372 62.854 63.200 0.044 0.000 0.769 26 S HN 0.860 nan 8.310 nan 0.000 0.529 27 K N 0.138 120.586 120.400 0.081 0.000 2.608 27 K HA 0.123 4.444 4.320 0.003 0.000 0.214 27 K C 0.166 176.810 176.600 0.073 0.000 1.469 27 K CA 0.459 56.783 56.287 0.063 0.000 1.012 27 K CB 0.011 32.534 32.500 0.039 0.000 1.211 27 K HN 0.256 nan 8.250 nan 0.000 0.627 28 D N 1.030 121.495 120.400 0.108 0.000 2.363 28 D HA 0.125 4.766 4.640 0.003 0.000 0.214 28 D C 1.149 177.512 176.300 0.104 0.000 1.093 28 D CA 0.667 54.733 54.000 0.109 0.000 0.837 28 D CB 0.625 41.512 40.800 0.145 0.000 0.948 28 D HN 0.395 nan 8.370 nan 0.000 0.507 29 G N 0.712 109.574 108.800 0.104 0.000 2.199 29 G HA2 -0.308 3.653 3.960 0.003 0.000 0.254 29 G HA3 -0.308 3.653 3.960 0.003 0.000 0.254 29 G C 0.294 175.238 174.900 0.074 0.000 0.982 29 G CA -0.003 45.144 45.100 0.078 0.000 0.632 29 G HN 0.466 nan 8.290 nan 0.000 0.529 30 R N 0.313 120.877 120.500 0.106 0.000 2.486 30 R HA 0.597 4.939 4.340 0.003 0.000 0.286 30 R C -0.537 175.797 176.300 0.055 0.000 0.999 30 R CA -0.174 55.929 56.100 0.005 0.000 0.993 30 R CB 1.096 31.314 30.300 -0.137 0.000 1.084 30 R HN 0.114 nan 8.270 nan 0.000 0.487 31 T N 2.839 117.369 114.554 -0.041 0.000 2.770 31 T HA 0.218 4.570 4.350 0.003 0.000 0.297 31 T C -0.828 173.827 174.700 -0.076 0.000 0.997 31 T CA -0.431 61.713 62.100 0.074 0.000 0.949 31 T CB 0.172 69.134 68.868 0.157 0.000 0.941 31 T HN 0.317 nan 8.240 nan 0.000 0.457 32 Y N 3.845 124.158 120.300 0.022 0.000 2.632 32 Y HA 0.478 5.029 4.550 0.002 0.000 0.336 32 Y C 0.012 175.845 175.900 -0.111 0.000 1.237 32 Y CA -1.009 57.095 58.100 0.006 0.000 1.595 32 Y CB -0.108 38.416 38.460 0.106 0.000 1.508 32 Y HN 0.454 nan 8.280 nan 0.000 0.480 33 L N 3.042 124.161 121.223 -0.174 0.000 2.410 33 L HA 0.619 4.960 4.340 0.003 0.000 0.270 33 L C -1.371 175.290 176.870 -0.348 0.000 0.983 33 L CA -0.481 54.126 54.840 -0.389 0.000 0.822 33 L CB 1.259 42.823 42.059 -0.824 0.000 1.285 33 L HN 0.263 nan 8.230 nan 0.000 0.409 34 N N 3.324 121.796 118.700 -0.381 0.000 2.443 34 N HA 0.534 5.276 4.740 0.003 0.000 0.293 34 N C -1.856 173.377 175.510 -0.463 0.000 1.159 34 N CA -0.107 52.715 53.050 -0.381 0.000 0.904 34 N CB 1.419 39.643 38.487 -0.439 0.000 1.214 34 N HN 0.564 nan 8.380 nan 0.000 0.513 35 W N 0.861 121.993 121.300 -0.280 0.000 2.683 35 W HA 0.504 5.165 4.660 0.002 0.000 0.329 35 W C -0.925 175.461 176.519 -0.222 0.000 1.037 35 W CA -0.503 56.795 57.345 -0.079 0.000 1.232 35 W CB 0.937 30.411 29.460 0.023 0.000 1.390 35 W HN 0.310 nan 8.180 nan 0.000 0.465 36 F N 3.493 123.693 119.950 0.417 0.000 2.579 36 F HA 0.653 5.182 4.527 0.003 0.000 0.324 36 F C -0.472 175.444 175.800 0.193 0.000 1.058 36 F CA -1.354 56.801 58.000 0.259 0.000 0.944 36 F CB 1.494 40.639 39.000 0.242 0.000 1.245 36 F HN -0.024 nan 8.300 nan 0.000 0.477 37 L N 2.364 123.702 121.223 0.192 0.000 2.356 37 L HA 0.528 4.870 4.340 0.003 0.000 0.277 37 L C -1.137 175.709 176.870 -0.041 0.000 0.996 37 L CA -0.346 54.376 54.840 -0.198 0.000 0.822 37 L CB 1.779 43.610 42.059 -0.381 0.000 1.256 37 L HN 0.708 nan 8.230 nan 0.000 0.413 38 Q N 4.784 124.559 119.800 -0.042 0.000 2.325 38 Q HA 0.532 4.874 4.340 0.003 0.000 0.270 38 Q C -1.104 174.884 176.000 -0.020 0.000 1.020 38 Q CA -0.694 55.126 55.803 0.029 0.000 0.785 38 Q CB 1.408 30.239 28.738 0.155 0.000 1.259 38 Q HN 0.732 nan 8.270 nan 0.000 0.452 39 R N 3.527 124.015 120.500 -0.020 0.000 2.532 39 R HA 0.429 4.771 4.340 0.003 0.000 0.272 39 R C -2.384 173.919 176.300 0.006 0.000 1.032 39 R CA -1.949 54.143 56.100 -0.012 0.000 1.089 39 R CB 0.438 30.731 30.300 -0.012 0.000 1.098 39 R HN 0.490 nan 8.270 nan 0.000 0.526 40 P HA -0.073 nan 4.420 nan 0.000 0.262 40 P C 0.545 177.852 177.300 0.012 0.000 1.182 40 P CA 1.076 64.189 63.100 0.022 0.000 0.761 40 P CB 0.401 32.119 31.700 0.029 0.000 0.795 41 G N 1.202 110.008 108.800 0.010 0.000 2.189 41 G HA2 -0.232 3.729 3.960 0.003 0.000 0.267 41 G HA3 -0.232 3.729 3.960 0.003 0.000 0.267 41 G C 0.154 175.050 174.900 -0.007 0.000 0.975 41 G CA -0.053 45.047 45.100 0.001 0.000 0.644 41 G HN 0.558 nan 8.290 nan 0.000 0.537 42 Q N 0.071 119.867 119.800 -0.008 0.000 2.240 42 Q HA 0.680 5.022 4.340 0.003 0.000 0.260 42 Q C 0.016 176.001 176.000 -0.024 0.000 1.018 42 Q CA -0.424 55.371 55.803 -0.014 0.000 0.898 42 Q CB 1.579 30.311 28.738 -0.010 0.000 1.301 42 Q HN 0.234 nan 8.270 nan 0.000 0.469 43 S N 1.389 117.070 115.700 -0.030 0.000 2.646 43 S HA 0.461 4.933 4.470 0.003 0.000 0.276 43 S C -2.241 172.333 174.600 -0.042 0.000 1.222 43 S CA -0.976 57.193 58.200 -0.052 0.000 1.014 43 S CB 0.550 63.721 63.200 -0.049 0.000 0.991 43 S HN 0.337 nan 8.310 nan 0.000 0.533 44 P HA 0.109 nan 4.420 nan 0.000 0.266 44 P C -0.898 176.451 177.300 0.082 0.000 1.195 44 P CA -0.078 62.997 63.100 -0.043 0.000 0.768 44 P CB 0.287 31.807 31.700 -0.300 0.000 0.838 45 Q N 2.661 122.579 119.800 0.197 0.000 2.321 45 Q HA 0.422 4.763 4.340 0.003 0.000 0.270 45 Q C -1.423 174.735 176.000 0.264 0.000 1.032 45 Q CA -1.028 54.882 55.803 0.178 0.000 0.784 45 Q CB 1.091 29.857 28.738 0.046 0.000 1.264 45 Q HN 0.239 nan 8.270 nan 0.000 0.448 46 L N 4.981 126.319 121.223 0.190 0.000 2.410 46 L HA 0.147 4.488 4.340 0.003 0.000 0.273 46 L C -0.324 176.473 176.870 -0.122 0.000 1.152 46 L CA 0.644 55.410 54.840 -0.124 0.000 0.855 46 L CB 0.581 42.517 42.059 -0.203 0.000 1.129 46 L HN 0.960 nan 8.230 nan 0.000 0.463 47 L N 5.116 126.249 121.223 -0.151 0.000 2.445 47 L HA 0.324 4.665 4.340 0.003 0.000 0.207 47 L C -0.132 176.726 176.870 -0.020 0.000 1.053 47 L CA 0.035 54.803 54.840 -0.121 0.000 0.841 47 L CB 0.200 42.159 42.059 -0.166 0.000 1.074 47 L HN 0.420 nan 8.230 nan 0.000 0.479 48 I N -0.290 120.295 120.570 0.024 0.000 2.656 48 I HA 0.297 4.468 4.170 0.003 0.000 0.292 48 I C -1.198 174.954 176.117 0.060 0.000 1.144 48 I CA -0.616 60.738 61.300 0.090 0.000 1.038 48 I CB 1.948 40.074 38.000 0.210 0.000 1.244 48 I HN -0.004 nan 8.210 nan 0.000 0.420 49 Y N 3.530 123.753 120.300 -0.129 0.000 2.605 49 Y HA 0.755 5.307 4.550 0.003 0.000 0.343 49 Y C 0.304 176.105 175.900 -0.165 0.000 1.036 49 Y CA -1.748 56.232 58.100 -0.201 0.000 1.065 49 Y CB 1.212 39.527 38.460 -0.242 0.000 1.288 49 Y HN 0.440 nan 8.280 nan 0.000 0.481 50 L N 3.064 124.153 121.223 -0.224 0.000 3.634 50 L HA -0.394 3.948 4.340 0.003 0.000 0.423 50 L C 1.314 178.041 176.870 -0.239 0.000 1.253 50 L CA 1.064 55.690 54.840 -0.356 0.000 0.885 50 L CB -1.034 40.732 42.059 -0.488 0.000 1.789 50 L HN 1.099 nan 8.230 nan 0.000 0.904 51 M N -1.184 118.335 119.600 -0.135 0.000 2.776 51 M HA -0.467 4.015 4.480 0.003 0.000 0.136 51 M C 0.978 177.326 176.300 0.081 0.000 0.711 51 M CA 2.621 57.933 55.300 0.019 0.000 0.520 51 M CB -0.799 31.864 32.600 0.104 0.000 1.933 51 M HN 0.711 nan 8.290 nan 0.000 0.254 52 S N -2.596 113.078 115.700 -0.043 0.000 2.820 52 S HA 0.275 4.747 4.470 0.003 0.000 0.265 52 S C 0.149 174.678 174.600 -0.118 0.000 1.043 52 S CA 0.034 58.215 58.200 -0.032 0.000 1.245 52 S CB 0.779 63.972 63.200 -0.011 0.000 1.187 52 S HN 0.423 nan 8.310 nan 0.000 0.673 53 T N 3.251 117.638 114.554 -0.279 0.000 2.780 53 T HA 0.385 4.736 4.350 0.003 0.000 0.294 53 T C -0.178 174.379 174.700 -0.238 0.000 0.949 53 T CA -0.309 61.571 62.100 -0.367 0.000 1.074 53 T CB 1.000 69.403 68.868 -0.775 0.000 0.910 53 T HN 0.264 nan 8.240 nan 0.000 0.501 54 R N 1.886 122.341 120.500 -0.076 0.000 2.390 54 R HA 0.536 4.877 4.340 0.003 0.000 0.291 54 R C 0.375 176.740 176.300 0.108 0.000 1.070 54 R CA -0.443 55.673 56.100 0.026 0.000 1.014 54 R CB 0.466 30.790 30.300 0.039 0.000 1.007 54 R HN 0.785 nan 8.270 nan 0.000 0.466 55 A N 2.645 125.548 122.820 0.138 0.000 2.346 55 A HA 0.096 4.418 4.320 0.003 0.000 0.252 55 A C 0.058 177.682 177.584 0.067 0.000 1.089 55 A CA -0.142 51.978 52.037 0.139 0.000 0.797 55 A CB 0.693 19.716 19.000 0.039 0.000 1.047 55 A HN 0.728 nan 8.150 nan 0.000 0.494 56 S N -0.276 115.449 115.700 0.042 0.000 2.552 56 S HA 0.398 4.869 4.470 0.003 0.000 0.289 56 S C 1.460 176.067 174.600 0.011 0.000 1.304 56 S CA 1.046 59.260 58.200 0.024 0.000 1.063 56 S CB -0.263 62.941 63.200 0.007 0.000 0.848 56 S HN 2.464 nan 8.310 nan 0.000 0.499 57 G N 2.807 111.616 108.800 0.016 0.000 2.184 57 G HA2 -0.237 3.725 3.960 0.003 0.000 0.264 57 G HA3 -0.237 3.725 3.960 0.003 0.000 0.264 57 G C 0.158 175.067 174.900 0.016 0.000 0.975 57 G CA 0.208 45.316 45.100 0.013 0.000 0.642 57 G HN 1.027 nan 8.290 nan 0.000 0.536 58 V N 1.588 121.512 119.914 0.017 0.000 2.530 58 V HA 0.539 4.661 4.120 0.003 0.000 0.282 58 V C 1.359 177.500 176.094 0.079 0.000 1.048 58 V CA 0.361 62.669 62.300 0.014 0.000 0.997 58 V CB 1.499 33.313 31.823 -0.014 0.000 0.987 58 V HN 0.694 nan 8.190 nan 0.000 0.477 59 S N 2.566 118.352 115.700 0.143 0.000 2.563 59 S HA -0.036 4.436 4.470 0.003 0.000 0.284 59 S C 1.066 175.803 174.600 0.229 0.000 1.331 59 S CA 0.137 58.460 58.200 0.206 0.000 1.047 59 S CB 0.327 63.709 63.200 0.302 0.000 0.859 59 S HN 0.978 nan 8.310 nan 0.000 0.514 60 D N 2.991 123.463 120.400 0.121 0.000 2.363 60 D HA -0.010 4.632 4.640 0.003 0.000 0.226 60 D C 1.444 177.762 176.300 0.028 0.000 1.020 60 D CA 0.427 54.472 54.000 0.075 0.000 0.892 60 D CB -0.046 40.774 40.800 0.032 0.000 0.900 60 D HN 0.561 nan 8.370 nan 0.000 0.531 61 R N -0.700 119.799 120.500 -0.003 0.000 2.276 61 R HA 0.122 4.464 4.340 0.003 0.000 0.203 61 R C -0.242 175.836 176.300 -0.370 0.000 1.017 61 R CA 0.215 56.192 56.100 -0.206 0.000 1.010 61 R CB -0.052 30.063 30.300 -0.308 0.000 0.900 61 R HN 0.211 nan 8.270 nan 0.000 0.469 62 F N 0.640 120.565 119.950 -0.043 0.000 2.420 62 F HA 0.241 4.770 4.527 0.002 0.000 0.342 62 F C 0.450 176.206 175.800 -0.073 0.000 1.113 62 F CA -0.535 57.425 58.000 -0.067 0.000 1.059 62 F CB 1.702 40.682 39.000 -0.032 0.000 1.128 62 F HN -0.161 nan 8.300 nan 0.000 0.475 63 S N 1.367 117.085 115.700 0.030 0.000 2.537 63 S HA 0.903 5.375 4.470 0.003 0.000 0.270 63 S C -0.802 173.768 174.600 -0.051 0.000 1.142 63 S CA -0.856 57.340 58.200 -0.005 0.000 0.870 63 S CB 1.668 64.848 63.200 -0.033 0.000 1.112 63 S HN 0.949 nan 8.310 nan 0.000 0.466 64 G N 0.487 109.285 108.800 -0.003 0.000 2.519 64 G HA2 0.794 4.756 3.960 0.003 0.000 0.307 64 G HA3 0.794 4.756 3.960 0.003 0.000 0.307 64 G C -0.692 174.267 174.900 0.099 0.000 1.266 64 G CA -0.422 44.705 45.100 0.044 0.000 0.970 64 G HN 1.636 nan 8.290 nan 0.000 0.481 65 S N -0.855 114.939 115.700 0.157 0.000 2.688 65 S HA 0.977 5.449 4.470 0.003 0.000 0.275 65 S C -0.154 174.563 174.600 0.195 0.000 1.175 65 S CA -0.125 58.156 58.200 0.136 0.000 0.818 65 S CB 1.737 64.969 63.200 0.053 0.000 1.157 65 S HN 2.435 nan 8.310 nan 0.000 0.482 66 G N -0.055 108.796 108.800 0.085 0.000 2.337 66 G HA2 0.468 4.429 3.960 0.003 0.000 0.298 66 G HA3 0.468 4.429 3.960 0.003 0.000 0.298 66 G C -0.084 174.728 174.900 -0.147 0.000 1.335 66 G CA 0.218 45.273 45.100 -0.076 0.000 0.875 66 G HN 1.596 nan 8.290 nan 0.000 0.579 67 S N -1.301 114.199 115.700 -0.332 0.000 2.836 67 S HA 0.650 5.121 4.470 0.003 0.000 0.164 67 S C 1.754 176.243 174.600 -0.184 0.000 0.714 67 S CA 1.360 59.437 58.200 -0.204 0.000 0.906 67 S CB 0.336 63.430 63.200 -0.177 0.000 0.702 67 S HN 2.068 nan 8.310 nan 0.000 0.571 68 G N -0.098 108.568 108.800 -0.223 0.000 2.535 68 G HA2 0.254 4.215 3.960 0.003 0.000 0.191 68 G HA3 0.254 4.215 3.960 0.003 0.000 0.191 68 G C 1.020 175.930 174.900 0.017 0.000 1.242 68 G CA 0.755 45.845 45.100 -0.016 0.000 0.797 68 G HN 0.786 nan 8.290 nan 0.000 0.863 69 T N -2.951 111.487 114.554 -0.192 0.000 3.016 69 T HA 0.293 4.644 4.350 0.003 0.000 0.271 69 T C -0.433 174.166 174.700 -0.168 0.000 0.968 69 T CA -0.102 61.981 62.100 -0.027 0.000 0.891 69 T CB 1.012 69.892 68.868 0.021 0.000 1.149 69 T HN -0.045 nan 8.240 nan 0.000 0.524 70 D N 1.023 121.086 120.400 -0.562 0.000 2.593 70 D HA 0.532 5.174 4.640 0.003 0.000 0.251 70 D C -1.476 174.396 176.300 -0.714 0.000 1.140 70 D CA -0.270 53.495 54.000 -0.391 0.000 0.855 70 D CB 1.702 42.395 40.800 -0.180 0.000 1.267 70 D HN 0.211 nan 8.370 nan 0.000 0.532 71 F N 0.278 120.320 119.950 0.153 0.000 2.551 71 F HA 0.436 4.965 4.527 0.002 0.000 0.316 71 F C 0.634 176.661 175.800 0.379 0.000 1.089 71 F CA -0.605 57.545 58.000 0.251 0.000 0.915 71 F CB 2.292 41.441 39.000 0.248 0.000 1.186 71 F HN -0.104 nan 8.300 nan 0.000 0.456 72 T N 3.300 118.130 114.554 0.460 0.000 2.861 72 T HA 0.538 4.890 4.350 0.003 0.000 0.287 72 T C -1.564 173.114 174.700 -0.037 0.000 1.003 72 T CA -0.476 61.753 62.100 0.215 0.000 0.977 72 T CB 1.667 70.573 68.868 0.064 0.000 0.996 72 T HN 0.469 nan 8.240 nan 0.000 0.448 73 L N 3.092 124.016 121.223 -0.497 0.000 2.280 73 L HA 0.572 4.914 4.340 0.003 0.000 0.287 73 L C -0.142 176.458 176.870 -0.449 0.000 1.023 73 L CA -0.237 54.115 54.840 -0.814 0.000 0.819 73 L CB 1.030 42.100 42.059 -1.648 0.000 1.212 73 L HN 0.607 nan 8.230 nan 0.000 0.420 74 E N 5.436 125.459 120.200 -0.296 0.000 2.156 74 E HA 0.401 4.752 4.350 0.003 0.000 0.279 74 E C -1.203 175.218 176.600 -0.298 0.000 0.965 74 E CA -0.567 55.685 56.400 -0.247 0.000 0.789 74 E CB 1.101 30.700 29.700 -0.169 0.000 1.098 74 E HN 0.664 nan 8.360 nan 0.000 0.397 75 I N 3.432 123.788 120.570 -0.355 0.000 2.354 75 I HA 0.171 4.342 4.170 0.003 0.000 0.286 75 I C -0.138 175.747 176.117 -0.386 0.000 1.007 75 I CA -0.477 60.510 61.300 -0.522 0.000 1.167 75 I CB 1.631 39.324 38.000 -0.512 0.000 1.320 75 I HN 0.307 nan 8.210 nan 0.000 0.458 76 S N 5.706 121.178 115.700 -0.380 0.000 2.562 76 S HA 0.364 4.836 4.470 0.003 0.000 0.275 76 S C 0.251 174.718 174.600 -0.222 0.000 1.281 76 S CA -0.657 57.397 58.200 -0.245 0.000 1.045 76 S CB 0.748 63.835 63.200 -0.189 0.000 0.962 76 S HN 0.611 nan 8.310 nan 0.000 0.503 77 R N 0.346 120.754 120.500 -0.153 0.000 3.022 77 R HA -0.138 4.204 4.340 0.003 0.000 0.248 77 R C -0.638 175.588 176.300 -0.124 0.000 0.874 77 R CA -0.158 55.873 56.100 -0.116 0.000 0.626 77 R CB -2.055 28.190 30.300 -0.091 0.000 1.255 77 R HN 0.389 nan 8.270 nan 0.000 0.496 78 V N 2.011 121.848 119.914 -0.128 0.000 2.720 78 V HA -0.074 4.047 4.120 0.003 0.000 0.307 78 V C 1.082 177.141 176.094 -0.058 0.000 1.071 78 V CA 0.875 63.111 62.300 -0.106 0.000 1.199 78 V CB 0.526 32.295 31.823 -0.089 0.000 0.900 78 V HN 0.452 nan 8.190 nan 0.000 0.494 79 K N 3.917 124.301 120.400 -0.026 0.000 2.400 79 K HA 0.817 5.139 4.320 0.003 0.000 0.246 79 K C 0.885 177.492 176.600 0.011 0.000 0.995 79 K CA -0.247 56.035 56.287 -0.009 0.000 0.840 79 K CB 2.009 34.508 32.500 -0.001 0.000 1.293 79 K HN 0.410 nan 8.250 nan 0.000 0.445 80 A N 1.452 124.271 122.820 -0.002 0.000 1.940 80 A HA -0.265 4.057 4.320 0.003 0.000 0.221 80 A C 1.756 179.352 177.584 0.020 0.000 1.190 80 A CA 2.180 54.214 52.037 -0.004 0.000 0.647 80 A CB -0.963 18.023 19.000 -0.023 0.000 0.821 80 A HN 0.928 nan 8.150 nan 0.000 0.457 81 E N -0.327 119.894 120.200 0.034 0.000 2.333 81 E HA -0.154 4.198 4.350 0.003 0.000 0.198 81 E C 0.716 177.373 176.600 0.096 0.000 1.007 81 E CA 0.863 57.294 56.400 0.053 0.000 0.845 81 E CB -0.169 29.565 29.700 0.057 0.000 0.766 81 E HN 0.587 nan 8.360 nan 0.000 0.507 82 D N 0.503 120.986 120.400 0.137 0.000 2.363 82 D HA -0.035 4.607 4.640 0.003 0.000 0.226 82 D C 0.531 176.975 176.300 0.240 0.000 1.020 82 D CA 0.192 54.340 54.000 0.247 0.000 0.892 82 D CB 0.029 40.998 40.800 0.281 0.000 0.900 82 D HN 0.000 nan 8.370 nan 0.000 0.531 83 V N 0.111 120.108 119.914 0.139 0.000 2.763 83 V HA 0.429 4.551 4.120 0.003 0.000 0.306 83 V C 0.763 176.910 176.094 0.088 0.000 1.059 83 V CA 1.295 63.669 62.300 0.124 0.000 1.138 83 V CB 0.632 32.491 31.823 0.059 0.000 0.940 83 V HN 0.454 nan 8.190 nan 0.000 0.489 84 G N 4.407 113.265 108.800 0.095 0.000 2.350 84 G HA2 0.244 4.206 3.960 0.003 0.000 0.276 84 G HA3 0.244 4.206 3.960 0.003 0.000 0.276 84 G C -1.453 173.444 174.900 -0.005 0.000 1.313 84 G CA -0.145 44.958 45.100 0.005 0.000 0.903 84 G HN 1.004 nan 8.290 nan 0.000 0.490 85 V N 0.491 120.335 119.914 -0.118 0.000 2.459 85 V HA 0.629 4.750 4.120 0.003 0.000 0.295 85 V C -1.098 174.778 176.094 -0.363 0.000 1.029 85 V CA -0.624 61.571 62.300 -0.175 0.000 0.874 85 V CB 1.331 33.011 31.823 -0.239 0.000 0.985 85 V HN 0.580 nan 8.190 nan 0.000 0.438 86 Y N 4.017 124.220 120.300 -0.160 0.000 2.331 86 Y HA 0.632 5.183 4.550 0.003 0.000 0.338 86 Y C -0.411 175.502 175.900 0.022 0.000 0.976 86 Y CA -0.555 57.579 58.100 0.056 0.000 1.137 86 Y CB 1.189 39.757 38.460 0.180 0.000 1.172 86 Y HN 0.531 nan 8.280 nan 0.000 0.478 87 Y N 1.797 122.391 120.300 0.490 0.000 2.468 87 Y HA 0.592 5.144 4.550 0.002 0.000 0.342 87 Y C 0.128 176.250 175.900 0.369 0.000 1.021 87 Y CA -1.379 56.968 58.100 0.411 0.000 1.079 87 Y CB 1.371 40.039 38.460 0.348 0.000 1.226 87 Y HN 0.682 nan 8.280 nan 0.000 0.460 88 c N 1.192 119.913 118.600 0.203 0.000 2.454 88 c HA 0.840 5.411 4.570 0.003 0.000 0.336 88 c C -0.703 173.351 174.090 -0.061 0.000 1.189 88 c CA -0.779 55.352 56.329 -0.331 0.000 1.877 88 c CB 1.150 43.058 42.510 -1.002 0.000 2.348 88 c HN 0.937 nan 8.230 nan 0.000 0.508 89 Q N 1.561 121.247 119.800 -0.191 0.000 2.305 89 Q HA 0.532 4.874 4.340 0.003 0.000 0.271 89 Q C -1.203 174.659 176.000 -0.231 0.000 1.046 89 Q CA -0.172 55.488 55.803 -0.238 0.000 0.798 89 Q CB 1.937 30.463 28.738 -0.352 0.000 1.286 89 Q HN 0.905 nan 8.270 nan 0.000 0.435 90 Q N 2.198 121.907 119.800 -0.152 0.000 2.243 90 Q HA 0.372 4.713 4.340 0.003 0.000 0.252 90 Q C -1.267 174.806 176.000 0.122 0.000 0.909 90 Q CA -0.194 55.580 55.803 -0.049 0.000 0.922 90 Q CB 1.026 29.749 28.738 -0.025 0.000 1.215 90 Q HN 0.655 nan 8.270 nan 0.000 0.427 91 F N 2.754 122.669 119.950 -0.059 0.000 2.835 91 F HA 0.219 4.748 4.527 0.002 0.000 0.342 91 F C 0.308 176.127 175.800 0.032 0.000 1.202 91 F CA -0.510 57.408 58.000 -0.138 0.000 1.240 91 F CB 0.910 39.765 39.000 -0.243 0.000 1.005 91 F HN 0.609 nan 8.300 nan 0.000 0.507 92 V N -2.052 117.926 119.914 0.108 0.000 2.949 92 V HA 0.256 4.378 4.120 0.003 0.000 0.245 92 V C 0.307 176.398 176.094 -0.005 0.000 1.086 92 V CA 0.829 63.124 62.300 -0.008 0.000 1.097 92 V CB -0.139 31.715 31.823 0.052 0.000 0.762 92 V HN 0.287 nan 8.190 nan 0.000 0.470 93 E N 0.239 120.464 120.200 0.043 0.000 2.367 93 E HA 0.457 4.809 4.350 0.003 0.000 0.273 93 E C -1.258 175.249 176.600 -0.154 0.000 0.903 93 E CA -1.021 55.361 56.400 -0.030 0.000 0.764 93 E CB 1.716 31.401 29.700 -0.026 0.000 1.252 93 E HN 0.392 nan 8.360 nan 0.000 0.446 94 Y N 2.921 122.980 120.300 -0.401 0.000 2.299 94 Y HA 0.492 5.044 4.550 0.002 0.000 0.326 94 Y C -2.313 173.395 175.900 -0.321 0.000 1.164 94 Y CA -2.173 55.572 58.100 -0.591 0.000 1.234 94 Y CB 0.911 39.034 38.460 -0.561 0.000 1.219 94 Y HN 0.431 nan 8.280 nan 0.000 0.497 95 P HA 0.194 nan 4.420 nan 0.000 0.281 95 P C -1.231 175.832 177.300 -0.396 0.000 1.249 95 P CA -0.222 62.476 63.100 -0.671 0.000 0.810 95 P CB 0.822 32.211 31.700 -0.517 0.000 1.008 96 F N 0.838 120.733 119.950 -0.092 0.000 2.518 96 F HA 0.295 4.823 4.527 0.002 0.000 0.359 96 F C 1.542 177.290 175.800 -0.088 0.000 1.118 96 F CA 0.385 58.322 58.000 -0.104 0.000 1.287 96 F CB -0.087 38.877 39.000 -0.060 0.000 1.132 96 F HN 0.272 nan 8.300 nan 0.000 0.587 97 T N -0.164 114.429 114.554 0.064 0.000 2.909 97 T HA 0.746 5.097 4.350 0.003 0.000 0.299 97 T C -0.977 173.704 174.700 -0.032 0.000 1.073 97 T CA -0.871 61.265 62.100 0.061 0.000 0.999 97 T CB 1.335 70.238 68.868 0.058 0.000 1.098 97 T HN 0.162 nan 8.240 nan 0.000 0.477 98 F N 0.512 120.496 119.950 0.057 0.000 2.470 98 F HA 0.718 5.247 4.527 0.003 0.000 0.329 98 F C 1.268 177.119 175.800 0.084 0.000 1.072 98 F CA -0.548 57.488 58.000 0.060 0.000 0.989 98 F CB 1.372 40.370 39.000 -0.004 0.000 1.193 98 F HN 1.004 nan 8.300 nan 0.000 0.481 99 G N -0.251 108.744 108.800 0.325 0.000 2.599 99 G HA2 0.330 4.292 3.960 0.003 0.000 0.264 99 G HA3 0.330 4.292 3.960 0.003 0.000 0.264 99 G C 0.615 175.711 174.900 0.327 0.000 1.200 99 G CA -0.146 45.104 45.100 0.250 0.000 0.896 99 G HN 0.743 nan 8.290 nan 0.000 0.536 100 S N -1.017 114.826 115.700 0.239 0.000 2.555 100 S HA 0.351 4.823 4.470 0.003 0.000 0.230 100 S C 1.256 176.001 174.600 0.241 0.000 0.978 100 S CA 0.576 58.914 58.200 0.230 0.000 0.934 100 S CB -0.579 62.707 63.200 0.144 0.000 0.766 100 S HN 2.363 nan 8.310 nan 0.000 0.533 101 G N -0.235 108.665 108.800 0.167 0.000 2.785 101 G HA2 0.019 3.981 3.960 0.003 0.000 0.686 101 G HA3 0.019 3.981 3.960 0.003 0.000 0.686 101 G C -0.652 174.203 174.900 -0.076 0.000 1.155 101 G CA -0.548 44.421 45.100 -0.218 0.000 0.760 101 G HN 0.425 nan 8.290 nan 0.000 0.624 102 T N 2.535 117.064 114.554 -0.042 0.000 2.815 102 T HA 0.499 4.850 4.350 0.003 0.000 0.289 102 T C 0.323 175.083 174.700 0.100 0.000 1.000 102 T CA -0.592 61.549 62.100 0.069 0.000 0.958 102 T CB 1.545 70.496 68.868 0.138 0.000 0.944 102 T HN 0.726 nan 8.240 nan 0.000 0.442 103 K N 3.388 123.834 120.400 0.076 0.000 2.297 103 K HA 0.381 4.702 4.320 0.003 0.000 0.286 103 K C -0.378 176.307 176.600 0.141 0.000 1.053 103 K CA -0.769 55.582 56.287 0.107 0.000 0.940 103 K CB 0.476 33.021 32.500 0.075 0.000 1.019 103 K HN 0.377 nan 8.250 nan 0.000 0.475 104 L N 4.386 125.734 121.223 0.208 0.000 2.315 104 L HA 0.199 4.540 4.340 0.003 0.000 0.283 104 L C -0.482 176.467 176.870 0.132 0.000 1.089 104 L CA 0.473 55.410 54.840 0.162 0.000 0.833 104 L CB 0.803 43.008 42.059 0.243 0.000 1.170 104 L HN 0.675 nan 8.230 nan 0.000 0.442 105 E N 5.483 125.747 120.200 0.106 0.000 2.134 105 E HA 0.305 4.657 4.350 0.003 0.000 0.278 105 E C -0.939 175.731 176.600 0.117 0.000 0.959 105 E CA -0.815 55.664 56.400 0.130 0.000 0.783 105 E CB 0.884 30.663 29.700 0.131 0.000 1.095 105 E HN 0.532 nan 8.360 nan 0.000 0.399 106 I N 4.029 124.674 120.570 0.125 0.000 2.440 106 I HA 0.179 4.350 4.170 0.003 0.000 0.294 106 I C 0.259 176.451 176.117 0.125 0.000 0.995 106 I CA -0.565 60.785 61.300 0.082 0.000 1.306 106 I CB 0.992 39.009 38.000 0.029 0.000 1.407 106 I HN 0.470 nan 8.210 nan 0.000 0.501 107 K N 7.361 127.794 120.400 0.056 0.000 2.156 107 K HA 0.813 5.134 4.320 0.003 0.000 0.254 107 K C -0.586 175.912 176.600 -0.169 0.000 0.950 107 K CA -0.452 55.859 56.287 0.042 0.000 0.849 107 K CB 1.933 34.475 32.500 0.071 0.000 1.100 107 K HN 0.776 nan 8.250 nan 0.000 0.434 108 R N 0.822 121.053 120.500 -0.449 0.000 2.826 108 R HA 0.710 5.051 4.340 0.003 0.000 0.269 108 R C -1.271 174.759 176.300 -0.450 0.000 1.031 108 R CA -1.038 54.791 56.100 -0.452 0.000 0.900 108 R CB 0.297 30.306 30.300 -0.485 0.000 1.318 108 R HN 0.597 nan 8.270 nan 0.000 0.447 109 A N 1.095 123.760 122.820 -0.259 0.000 2.425 109 A HA 0.269 4.590 4.320 0.003 0.000 0.249 109 A C -0.616 176.949 177.584 -0.031 0.000 1.084 109 A CA -0.222 51.754 52.037 -0.103 0.000 0.781 109 A CB -0.157 18.815 19.000 -0.048 0.000 1.019 109 A HN 0.597 nan 8.150 nan 0.000 0.490 110 D N 0.375 120.855 120.400 0.132 0.000 2.419 110 D HA 0.431 5.072 4.640 0.003 0.000 0.236 110 D C 0.162 176.613 176.300 0.251 0.000 1.165 110 D CA 1.572 55.749 54.000 0.295 0.000 0.882 110 D CB 0.723 41.651 40.800 0.212 0.000 1.201 110 D HN 0.806 nan 8.370 nan 0.000 0.443 111 A N 0.458 123.501 122.820 0.372 0.000 2.488 111 A HA 0.657 4.978 4.320 0.003 0.000 0.295 111 A C -0.700 177.094 177.584 0.349 0.000 1.045 111 A CA -0.657 51.554 52.037 0.290 0.000 0.703 111 A CB 1.384 20.522 19.000 0.230 0.000 1.271 111 A HN 0.549 nan 8.150 nan 0.000 0.400 112 A N 4.014 126.983 122.820 0.248 0.000 2.401 112 A HA 0.684 5.006 4.320 0.003 0.000 0.259 112 A C -2.070 175.603 177.584 0.149 0.000 1.103 112 A CA -1.134 51.027 52.037 0.207 0.000 0.789 112 A CB -0.347 18.740 19.000 0.144 0.000 1.035 112 A HN 0.603 nan 8.150 nan 0.000 0.491 113 P HA 0.193 nan 4.420 nan 0.000 0.275 113 P C -0.466 176.891 177.300 0.095 0.000 1.228 113 P CA -0.009 63.175 63.100 0.140 0.000 0.786 113 P CB 0.755 32.451 31.700 -0.006 0.000 0.927 114 T N 1.811 116.440 114.554 0.124 0.000 2.743 114 T HA 0.294 4.645 4.350 0.003 0.000 0.293 114 T C 0.171 174.931 174.700 0.100 0.000 0.945 114 T CA -0.282 61.874 62.100 0.093 0.000 1.030 114 T CB 0.331 69.254 68.868 0.093 0.000 0.912 114 T HN 0.107 nan 8.240 nan 0.000 0.483 115 V N 3.479 123.429 119.914 0.060 0.000 2.435 115 V HA 0.606 4.727 4.120 0.003 0.000 0.290 115 V C 0.082 176.201 176.094 0.043 0.000 1.030 115 V CA -0.666 61.661 62.300 0.046 0.000 0.881 115 V CB 1.724 33.534 31.823 -0.022 0.000 0.983 115 V HN 0.927 nan 8.190 nan 0.000 0.445 116 S N 4.725 120.474 115.700 0.082 0.000 2.571 116 S HA 0.678 5.150 4.470 0.003 0.000 0.284 116 S C -0.725 173.809 174.600 -0.110 0.000 1.128 116 S CA -0.391 57.801 58.200 -0.012 0.000 0.970 116 S CB 1.852 65.157 63.200 0.175 0.000 1.039 116 S HN 0.695 nan 8.310 nan 0.000 0.485 117 I N 2.980 123.358 120.570 -0.320 0.000 2.474 117 I HA 0.659 4.830 4.170 0.003 0.000 0.294 117 I C -1.884 173.943 176.117 -0.482 0.000 1.005 117 I CA -1.017 60.180 61.300 -0.171 0.000 1.113 117 I CB 0.879 38.919 38.000 0.066 0.000 1.289 117 I HN 0.539 nan 8.210 nan 0.000 0.436 118 F N 7.094 127.073 119.950 0.048 0.000 2.518 118 F HA 0.573 5.102 4.527 0.003 0.000 0.323 118 F C -2.327 173.374 175.800 -0.164 0.000 1.129 118 F CA -2.315 55.634 58.000 -0.085 0.000 0.920 118 F CB 1.317 40.260 39.000 -0.095 0.000 1.160 118 F HN 0.254 nan 8.300 nan 0.000 0.440 119 P HA 0.266 nan 4.420 nan 0.000 0.274 119 P C -2.567 174.582 177.300 -0.251 0.000 1.246 119 P CA -1.253 61.548 63.100 -0.498 0.000 0.795 119 P CB 0.172 31.361 31.700 -0.852 0.000 1.006 120 P HA 0.033 nan 4.420 nan 0.000 0.269 120 P C -0.136 177.042 177.300 -0.203 0.000 1.217 120 P CA 0.088 62.994 63.100 -0.322 0.000 0.783 120 P CB 0.183 31.551 31.700 -0.554 0.000 0.898 121 S N -0.149 115.463 115.700 -0.146 0.000 2.617 121 S HA 0.156 4.628 4.470 0.003 0.000 0.269 121 S C 1.347 175.899 174.600 -0.081 0.000 1.292 121 S CA 0.175 58.319 58.200 -0.094 0.000 1.010 121 S CB 0.604 63.759 63.200 -0.074 0.000 0.944 121 S HN 0.463 nan 8.310 nan 0.000 0.536 122 S N 1.088 116.758 115.700 -0.050 0.000 2.423 122 S HA -0.118 4.354 4.470 0.003 0.000 0.231 122 S C 1.324 175.905 174.600 -0.032 0.000 1.014 122 S CA 0.974 59.155 58.200 -0.032 0.000 0.965 122 S CB -0.736 62.455 63.200 -0.015 0.000 0.785 122 S HN 0.801 nan 8.310 nan 0.000 0.495 123 E N 1.559 121.737 120.200 -0.037 0.000 2.077 123 E HA -0.158 4.194 4.350 0.003 0.000 0.193 123 E C 2.249 178.824 176.600 -0.041 0.000 0.989 123 E CA 1.463 57.843 56.400 -0.034 0.000 0.800 123 E CB -0.304 29.376 29.700 -0.034 0.000 0.746 123 E HN 0.768 nan 8.360 nan 0.000 0.452 124 Q N 0.204 119.969 119.800 -0.058 0.000 2.123 124 Q HA -0.085 4.256 4.340 0.003 0.000 0.199 124 Q C 1.999 177.961 176.000 -0.063 0.000 0.966 124 Q CA 0.716 56.479 55.803 -0.067 0.000 0.845 124 Q CB 0.010 28.692 28.738 -0.094 0.000 0.907 124 Q HN 0.306 nan 8.270 nan 0.000 0.439 125 L N 0.799 121.983 121.223 -0.065 0.000 2.265 125 L HA -0.134 4.207 4.340 0.003 0.000 0.215 125 L C 2.463 179.324 176.870 -0.015 0.000 1.117 125 L CA 1.523 56.338 54.840 -0.041 0.000 0.782 125 L CB -0.439 41.607 42.059 -0.022 0.000 0.914 125 L HN 0.433 nan 8.230 nan 0.000 0.441 126 T N -4.745 109.798 114.554 -0.018 0.000 3.067 126 T HA -0.073 4.279 4.350 0.003 0.000 0.261 126 T C 1.846 176.539 174.700 -0.011 0.000 1.110 126 T CA 0.796 62.891 62.100 -0.009 0.000 1.113 126 T CB -0.133 68.730 68.868 -0.010 0.000 0.917 126 T HN 0.375 nan 8.240 nan 0.000 0.499 127 S N 0.205 115.894 115.700 -0.019 0.000 2.558 127 S HA 0.446 4.918 4.470 0.003 0.000 0.217 127 S C 1.952 176.542 174.600 -0.016 0.000 0.975 127 S CA 0.505 58.693 58.200 -0.019 0.000 0.912 127 S CB -0.542 62.642 63.200 -0.027 0.000 0.776 127 S HN 1.172 nan 8.310 nan 0.000 0.526 128 G N -0.106 108.686 108.800 -0.013 0.000 2.213 128 G HA2 -0.064 3.898 3.960 0.003 0.000 0.236 128 G HA3 -0.064 3.898 3.960 0.003 0.000 0.236 128 G C 0.367 175.260 174.900 -0.012 0.000 0.991 128 G CA -0.194 44.903 45.100 -0.005 0.000 0.629 128 G HN 1.119 nan 8.290 nan 0.000 0.517 129 G N -0.643 108.138 108.800 -0.033 0.000 2.509 129 G HA2 0.878 4.840 3.960 0.003 0.000 0.328 129 G HA3 0.878 4.840 3.960 0.003 0.000 0.328 129 G C -0.366 174.477 174.900 -0.095 0.000 1.194 129 G CA -0.024 45.045 45.100 -0.053 0.000 0.967 129 G HN 1.690 nan 8.290 nan 0.000 0.488 130 A N 0.200 122.939 122.820 -0.135 0.000 2.497 130 A HA 0.678 5.000 4.320 0.003 0.000 0.280 130 A C -0.487 176.934 177.584 -0.271 0.000 1.065 130 A CA -0.436 51.444 52.037 -0.263 0.000 0.781 130 A CB 1.221 20.009 19.000 -0.353 0.000 1.289 130 A HN 0.762 nan 8.150 nan 0.000 0.415 131 S N 0.928 116.466 115.700 -0.270 0.000 2.454 131 S HA 0.620 5.092 4.470 0.003 0.000 0.306 131 S C -0.276 174.172 174.600 -0.253 0.000 1.100 131 S CA -0.509 57.547 58.200 -0.240 0.000 1.087 131 S CB 1.559 64.655 63.200 -0.173 0.000 1.019 131 S HN 0.695 nan 8.310 nan 0.000 0.480 132 V N 3.983 123.736 119.914 -0.269 0.000 2.398 132 V HA 0.487 4.608 4.120 0.003 0.000 0.286 132 V C -0.207 175.873 176.094 -0.025 0.000 1.026 132 V CA -0.596 61.624 62.300 -0.132 0.000 0.868 132 V CB 1.450 33.183 31.823 -0.150 0.000 0.982 132 V HN 0.663 nan 8.190 nan 0.000 0.443 133 V N 3.791 123.792 119.914 0.144 0.000 2.581 133 V HA 0.512 4.634 4.120 0.003 0.000 0.303 133 V C -0.265 175.972 176.094 0.238 0.000 1.041 133 V CA -0.498 61.865 62.300 0.105 0.000 0.907 133 V CB 1.897 33.588 31.823 -0.220 0.000 0.994 133 V HN 0.998 nan 8.190 nan 0.000 0.442 134 c N 5.656 124.321 118.600 0.109 0.000 2.431 134 c HA 0.747 5.319 4.570 0.003 0.000 0.321 134 c C -1.058 172.982 174.090 -0.083 0.000 1.202 134 c CA -0.631 55.696 56.329 -0.005 0.000 1.398 134 c CB 0.062 42.456 42.510 -0.193 0.000 2.047 134 c HN 0.673 nan 8.230 nan 0.000 0.465 135 F N 5.715 125.781 119.950 0.193 0.000 2.436 135 F HA 0.701 5.230 4.527 0.003 0.000 0.340 135 F C -0.124 175.734 175.800 0.097 0.000 1.113 135 F CA -0.969 57.119 58.000 0.147 0.000 1.022 135 F CB 1.506 40.625 39.000 0.199 0.000 1.128 135 F HN 0.263 nan 8.300 nan 0.000 0.466 136 L N 4.016 125.424 121.223 0.308 0.000 2.324 136 L HA 0.383 4.725 4.340 0.003 0.000 0.274 136 L C -0.597 176.505 176.870 0.387 0.000 1.012 136 L CA -0.291 54.689 54.840 0.232 0.000 0.859 136 L CB 0.923 43.020 42.059 0.063 0.000 1.224 136 L HN 0.515 nan 8.230 nan 0.000 0.429 137 N N 2.717 121.594 118.700 0.294 0.000 2.417 137 N HA 0.407 5.149 4.740 0.003 0.000 0.300 137 N C -0.547 175.080 175.510 0.195 0.000 1.102 137 N CA -0.812 52.366 53.050 0.212 0.000 0.886 137 N CB 0.897 39.444 38.487 0.099 0.000 1.203 137 N HN 0.459 nan 8.380 nan 0.000 0.496 138 N N 1.256 119.983 118.700 0.046 0.000 2.667 138 N HA -0.198 4.543 4.740 0.003 0.000 0.263 138 N C -1.342 174.218 175.510 0.084 0.000 1.038 138 N CA 0.882 53.927 53.050 -0.009 0.000 0.749 138 N CB -1.266 37.234 38.487 0.022 0.000 0.892 138 N HN 0.383 nan 8.380 nan 0.000 0.546 139 F N -1.118 118.891 119.950 0.099 0.000 2.575 139 F HA 0.840 5.368 4.527 0.003 0.000 0.330 139 F C -0.408 175.564 175.800 0.287 0.000 1.056 139 F CA -1.388 56.662 58.000 0.083 0.000 0.964 139 F CB 1.205 40.090 39.000 -0.192 0.000 1.258 139 F HN 0.037 nan 8.300 nan 0.000 0.484 140 Y N 1.786 122.379 120.300 0.488 0.000 2.474 140 Y HA 0.468 5.020 4.550 0.003 0.000 0.326 140 Y C -3.028 173.203 175.900 0.553 0.000 1.160 140 Y CA -2.463 55.929 58.100 0.486 0.000 1.056 140 Y CB 2.330 40.948 38.460 0.263 0.000 1.330 140 Y HN 0.546 nan 8.280 nan 0.000 0.447 141 P HA 0.097 nan 4.420 nan 0.000 0.274 141 P C -0.215 177.084 177.300 -0.001 0.000 1.246 141 P CA -0.114 62.618 63.100 -0.613 0.000 0.795 141 P CB 1.108 32.552 31.700 -0.427 0.000 1.006 142 K N 0.078 120.272 120.400 -0.343 0.000 2.286 142 K HA -0.115 4.207 4.320 0.003 0.000 0.203 142 K C 0.019 176.641 176.600 0.038 0.000 1.045 142 K CA 1.083 57.143 56.287 -0.379 0.000 0.935 142 K CB -0.662 31.048 32.500 -1.317 0.000 0.737 142 K HN 0.351 nan 8.250 nan 0.000 0.460 143 D N 1.612 122.004 120.400 -0.013 0.000 2.401 143 D HA 0.140 4.781 4.640 0.003 0.000 0.254 143 D C -0.420 175.963 176.300 0.140 0.000 1.192 143 D CA 0.430 54.440 54.000 0.016 0.000 0.885 143 D CB 0.773 41.551 40.800 -0.037 0.000 1.147 143 D HN 0.144 nan 8.370 nan 0.000 0.478 144 I N 1.864 122.484 120.570 0.082 0.000 2.841 144 I HA 0.215 4.387 4.170 0.003 0.000 0.298 144 I C -1.545 174.586 176.117 0.024 0.000 1.304 144 I CA -0.645 60.654 61.300 -0.002 0.000 1.019 144 I CB 2.370 40.145 38.000 -0.375 0.000 1.282 144 I HN 0.169 nan 8.210 nan 0.000 0.432 145 N N 5.626 124.317 118.700 -0.014 0.000 2.354 145 N HA 0.532 5.273 4.740 0.003 0.000 0.287 145 N C -2.051 173.431 175.510 -0.046 0.000 1.016 145 N CA -0.304 52.748 53.050 0.003 0.000 0.871 145 N CB 2.387 40.878 38.487 0.006 0.000 1.299 145 N HN 0.487 nan 8.380 nan 0.000 0.482 146 V N 3.490 123.383 119.914 -0.035 0.000 2.495 146 V HA 0.524 4.645 4.120 0.003 0.000 0.298 146 V C -0.866 175.170 176.094 -0.097 0.000 1.031 146 V CA -0.533 61.697 62.300 -0.116 0.000 0.871 146 V CB 1.502 33.236 31.823 -0.148 0.000 0.988 146 V HN 0.689 nan 8.190 nan 0.000 0.432 147 K N 5.559 125.858 120.400 -0.168 0.000 2.427 147 K HA 0.498 4.819 4.320 0.003 0.000 0.252 147 K C -1.844 174.662 176.600 -0.158 0.000 0.931 147 K CA -0.639 55.598 56.287 -0.084 0.000 0.793 147 K CB 1.585 34.061 32.500 -0.041 0.000 1.211 147 K HN 0.697 nan 8.250 nan 0.000 0.426 148 W N 2.882 124.173 121.300 -0.015 0.000 2.496 148 W HA 0.464 5.126 4.660 0.003 0.000 0.327 148 W C -0.278 176.214 176.519 -0.046 0.000 1.086 148 W CA -0.518 56.816 57.345 -0.018 0.000 1.222 148 W CB 1.564 31.025 29.460 0.002 0.000 1.304 148 W HN 0.248 nan 8.180 nan 0.000 0.547 149 K N 3.200 123.717 120.400 0.195 0.000 2.482 149 K HA 0.540 4.862 4.320 0.003 0.000 0.251 149 K C -1.239 175.316 176.600 -0.074 0.000 0.936 149 K CA -0.806 55.498 56.287 0.029 0.000 0.791 149 K CB 2.119 34.601 32.500 -0.030 0.000 1.213 149 K HN 0.356 nan 8.250 nan 0.000 0.428 150 I N 2.818 123.267 120.570 -0.202 0.000 2.382 150 I HA 0.121 4.293 4.170 0.003 0.000 0.286 150 I C -0.616 175.256 176.117 -0.409 0.000 1.002 150 I CA -0.403 60.619 61.300 -0.464 0.000 1.135 150 I CB 1.524 39.186 38.000 -0.564 0.000 1.288 150 I HN 0.668 nan 8.210 nan 0.000 0.448 151 D N 5.650 125.823 120.400 -0.379 0.000 2.689 151 D HA -0.188 4.454 4.640 0.003 0.000 0.237 151 D C 1.119 177.331 176.300 -0.146 0.000 1.148 151 D CA 1.710 55.581 54.000 -0.216 0.000 0.656 151 D CB -0.812 39.911 40.800 -0.128 0.000 1.050 151 D HN 1.107 nan 8.370 nan 0.000 0.426 152 G N -1.141 107.577 108.800 -0.137 0.000 2.347 152 G HA2 -0.335 3.627 3.960 0.003 0.000 0.247 152 G HA3 -0.335 3.627 3.960 0.003 0.000 0.247 152 G C 0.459 175.311 174.900 -0.079 0.000 1.037 152 G CA 0.735 45.780 45.100 -0.090 0.000 0.622 152 G HN 1.002 nan 8.290 nan 0.000 0.521 153 S N 0.720 116.360 115.700 -0.098 0.000 2.562 153 S HA 0.492 4.964 4.470 0.003 0.000 0.275 153 S C 0.256 174.816 174.600 -0.066 0.000 1.281 153 S CA 0.345 58.499 58.200 -0.077 0.000 1.045 153 S CB 1.251 64.402 63.200 -0.081 0.000 0.962 153 S HN 0.542 nan 8.310 nan 0.000 0.503 154 E N 2.670 122.851 120.200 -0.032 0.000 2.324 154 E HA 0.150 4.501 4.350 0.003 0.000 0.271 154 E C -0.483 176.119 176.600 0.003 0.000 1.028 154 E CA -0.253 56.147 56.400 -0.000 0.000 0.890 154 E CB 0.466 30.171 29.700 0.009 0.000 1.004 154 E HN 0.380 nan 8.360 nan 0.000 0.431 155 R N 2.819 123.341 120.500 0.036 0.000 2.494 155 R HA 0.181 4.522 4.340 0.003 0.000 0.305 155 R C 0.071 176.408 176.300 0.062 0.000 0.959 155 R CA -0.106 56.007 56.100 0.022 0.000 0.864 155 R CB 1.202 31.496 30.300 -0.010 0.000 1.159 155 R HN 0.647 nan 8.270 nan 0.000 0.446 156 Q N 1.093 120.916 119.800 0.038 0.000 2.280 156 Q HA 0.238 4.579 4.340 0.003 0.000 0.244 156 Q C -0.369 175.648 176.000 0.028 0.000 0.847 156 Q CA 0.020 55.855 55.803 0.054 0.000 0.945 156 Q CB 0.804 29.572 28.738 0.050 0.000 1.115 156 Q HN 0.589 nan 8.270 nan 0.000 0.513 157 N N -0.034 118.668 118.700 0.004 0.000 2.515 157 N HA 0.283 5.025 4.740 0.003 0.000 0.279 157 N C 0.350 175.836 175.510 -0.039 0.000 1.164 157 N CA 0.367 53.412 53.050 -0.008 0.000 0.982 157 N CB 1.013 39.497 38.487 -0.005 0.000 1.170 157 N HN 0.226 nan 8.380 nan 0.000 0.474 158 G N -0.082 108.694 108.800 -0.040 0.000 2.147 158 G HA2 -0.236 3.725 3.960 0.003 0.000 0.244 158 G HA3 -0.236 3.725 3.960 0.003 0.000 0.244 158 G C -0.342 174.489 174.900 -0.114 0.000 1.005 158 G CA -0.238 44.819 45.100 -0.072 0.000 0.713 158 G HN 0.400 nan 8.290 nan 0.000 0.515 159 V N 1.211 121.081 119.914 -0.073 0.000 2.398 159 V HA 0.681 4.803 4.120 0.003 0.000 0.286 159 V C 0.515 176.606 176.094 -0.006 0.000 1.026 159 V CA -0.623 61.639 62.300 -0.063 0.000 0.868 159 V CB 1.699 33.538 31.823 0.026 0.000 0.982 159 V HN 0.304 nan 8.190 nan 0.000 0.443 160 L N 5.400 126.613 121.223 -0.017 0.000 2.365 160 L HA 0.652 4.994 4.340 0.003 0.000 0.273 160 L C -0.390 176.457 176.870 -0.040 0.000 1.000 160 L CA -0.531 54.302 54.840 -0.011 0.000 0.819 160 L CB 2.088 44.133 42.059 -0.024 0.000 1.284 160 L HN 0.581 nan 8.230 nan 0.000 0.418 161 N N 1.067 119.705 118.700 -0.103 0.000 2.328 161 N HA 0.551 5.293 4.740 0.003 0.000 0.299 161 N C -1.290 173.921 175.510 -0.498 0.000 1.179 161 N CA -0.457 52.378 53.050 -0.359 0.000 0.793 161 N CB 2.409 40.580 38.487 -0.526 0.000 1.366 161 N HN 0.428 nan 8.380 nan 0.000 0.493 162 S N 0.381 115.665 115.700 -0.693 0.000 2.543 162 S HA 0.600 5.071 4.470 0.003 0.000 0.271 162 S C -1.912 172.434 174.600 -0.424 0.000 1.148 162 S CA -0.728 57.251 58.200 -0.368 0.000 0.914 162 S CB 0.758 63.907 63.200 -0.086 0.000 1.096 162 S HN 0.428 nan 8.310 nan 0.000 0.471 163 W N 2.961 124.335 121.300 0.124 0.000 2.761 163 W HA 0.407 5.069 4.660 0.003 0.000 0.340 163 W C 0.440 177.030 176.519 0.118 0.000 1.072 163 W CA -0.805 56.625 57.345 0.142 0.000 1.215 163 W CB 1.722 31.260 29.460 0.130 0.000 1.420 163 W HN 0.777 nan 8.180 nan 0.000 0.519 164 T N -1.449 113.298 114.554 0.323 0.000 2.862 164 T HA 0.282 4.634 4.350 0.003 0.000 0.276 164 T C -0.135 174.710 174.700 0.241 0.000 0.974 164 T CA -0.547 61.677 62.100 0.207 0.000 0.966 164 T CB 1.520 70.455 68.868 0.111 0.000 1.072 164 T HN 0.096 nan 8.240 nan 0.000 0.538 165 D N 0.114 120.610 120.400 0.158 0.000 2.411 165 D HA 0.203 4.845 4.640 0.003 0.000 0.251 165 D C 0.201 176.549 176.300 0.081 0.000 1.201 165 D CA -0.440 53.656 54.000 0.160 0.000 0.996 165 D CB 0.510 41.369 40.800 0.099 0.000 1.101 165 D HN 0.692 nan 8.370 nan 0.000 0.504 166 Q N 0.759 120.577 119.800 0.030 0.000 2.286 166 Q HA -0.055 4.287 4.340 0.003 0.000 0.290 166 Q C -0.288 175.590 176.000 -0.203 0.000 1.049 166 Q CA 0.185 55.799 55.803 -0.315 0.000 0.923 166 Q CB 0.503 29.109 28.738 -0.221 0.000 1.183 166 Q HN 0.288 nan 8.270 nan 0.000 0.383 167 D N 2.347 122.585 120.400 -0.271 0.000 2.450 167 D HA -0.033 4.609 4.640 0.003 0.000 0.247 167 D C 0.024 176.262 176.300 -0.103 0.000 1.162 167 D CA 0.179 54.087 54.000 -0.154 0.000 0.879 167 D CB 1.089 41.793 40.800 -0.160 0.000 1.163 167 D HN 0.644 nan 8.370 nan 0.000 0.472 168 S N 2.854 118.517 115.700 -0.060 0.000 2.447 168 S HA -0.116 4.355 4.470 0.003 0.000 0.233 168 S C 1.437 176.018 174.600 -0.032 0.000 1.006 168 S CA 0.889 59.070 58.200 -0.033 0.000 0.957 168 S CB 0.284 63.475 63.200 -0.016 0.000 0.773 168 S HN 0.418 nan 8.310 nan 0.000 0.507 169 K N 1.330 121.704 120.400 -0.044 0.000 2.141 169 K HA 0.070 4.392 4.320 0.003 0.000 0.202 169 K C 1.045 177.617 176.600 -0.047 0.000 1.045 169 K CA 1.268 57.532 56.287 -0.038 0.000 0.971 169 K CB 0.006 32.486 32.500 -0.034 0.000 0.795 169 K HN 0.388 nan 8.250 nan 0.000 0.459 170 D N -1.874 118.488 120.400 -0.064 0.000 2.469 170 D HA 0.172 4.813 4.640 0.003 0.000 0.215 170 D C -0.482 175.758 176.300 -0.100 0.000 1.154 170 D CA -0.157 53.801 54.000 -0.070 0.000 0.832 170 D CB 0.565 41.332 40.800 -0.055 0.000 1.008 170 D HN -0.102 nan 8.370 nan 0.000 0.506 171 S N -0.908 114.720 115.700 -0.120 0.000 3.380 171 S HA -0.209 4.262 4.470 0.003 0.000 0.300 171 S C 0.703 175.178 174.600 -0.209 0.000 1.255 171 S CA 1.164 59.269 58.200 -0.158 0.000 0.963 171 S CB -2.608 60.515 63.200 -0.128 0.000 1.106 171 S HN 0.837 nan 8.310 nan 0.000 0.629 172 T N -1.456 112.966 114.554 -0.219 0.000 2.884 172 T HA 0.737 5.089 4.350 0.003 0.000 0.277 172 T C -0.201 174.162 174.700 -0.562 0.000 0.976 172 T CA -0.565 61.405 62.100 -0.217 0.000 0.956 172 T CB 0.837 69.642 68.868 -0.106 0.000 1.113 172 T HN 0.163 nan 8.240 nan 0.000 0.554 173 Y N -0.982 119.081 120.300 -0.395 0.000 2.587 173 Y HA 0.684 5.236 4.550 0.003 0.000 0.337 173 Y C 0.507 175.864 175.900 -0.904 0.000 1.065 173 Y CA -0.839 56.911 58.100 -0.582 0.000 1.126 173 Y CB 2.590 40.674 38.460 -0.628 0.000 1.279 173 Y HN 0.766 nan 8.280 nan 0.000 0.489 174 S N 2.057 117.611 115.700 -0.243 0.000 2.595 174 S HA 0.730 5.201 4.470 0.003 0.000 0.281 174 S C -1.426 173.352 174.600 0.298 0.000 1.117 174 S CA -0.855 57.356 58.200 0.018 0.000 0.873 174 S CB 1.919 65.134 63.200 0.025 0.000 1.108 174 S HN 0.629 nan 8.310 nan 0.000 0.477 175 M N 1.950 121.781 119.600 0.385 0.000 2.465 175 M HA 0.514 4.995 4.480 0.003 0.000 0.284 175 M C -1.720 174.666 176.300 0.143 0.000 1.212 175 M CA -0.338 55.066 55.300 0.173 0.000 0.910 175 M CB 2.150 34.844 32.600 0.157 0.000 1.725 175 M HN 0.640 nan 8.290 nan 0.000 0.477 176 S N 1.778 117.488 115.700 0.018 0.000 2.502 176 S HA 0.670 5.141 4.470 0.003 0.000 0.304 176 S C -1.370 173.202 174.600 -0.046 0.000 1.097 176 S CA -0.385 57.894 58.200 0.130 0.000 1.045 176 S CB 1.641 64.992 63.200 0.251 0.000 1.019 176 S HN 0.675 nan 8.310 nan 0.000 0.481 177 S N 3.353 119.063 115.700 0.017 0.000 2.605 177 S HA 0.655 5.127 4.470 0.003 0.000 0.308 177 S C -0.972 173.787 174.600 0.266 0.000 1.113 177 S CA -0.388 57.882 58.200 0.117 0.000 1.049 177 S CB 1.052 64.354 63.200 0.171 0.000 1.001 177 S HN 0.737 nan 8.310 nan 0.000 0.480 178 T N 5.520 120.147 114.554 0.121 0.000 2.792 178 T HA 0.426 4.777 4.350 0.003 0.000 0.280 178 T C -0.848 173.715 174.700 -0.227 0.000 0.990 178 T CA -0.483 61.603 62.100 -0.024 0.000 0.960 178 T CB 1.011 69.833 68.868 -0.076 0.000 0.939 178 T HN 0.618 nan 8.240 nan 0.000 0.439 179 L N 3.813 124.688 121.223 -0.580 0.000 2.280 179 L HA 0.525 4.866 4.340 0.003 0.000 0.287 179 L C -0.602 176.015 176.870 -0.423 0.000 1.023 179 L CA -0.340 54.051 54.840 -0.747 0.000 0.819 179 L CB 1.027 42.196 42.059 -1.483 0.000 1.212 179 L HN 0.627 nan 8.230 nan 0.000 0.420 180 T N 6.273 120.668 114.554 -0.266 0.000 2.779 180 T HA 0.626 4.978 4.350 0.003 0.000 0.280 180 T C -0.173 174.456 174.700 -0.118 0.000 0.987 180 T CA -0.302 61.692 62.100 -0.176 0.000 0.966 180 T CB 1.434 70.226 68.868 -0.126 0.000 0.933 180 T HN 0.420 nan 8.240 nan 0.000 0.442 181 L N 1.726 122.897 121.223 -0.088 0.000 2.303 181 L HA 0.671 5.012 4.340 0.003 0.000 0.256 181 L C 0.807 177.677 176.870 -0.000 0.000 1.034 181 L CA -1.391 53.441 54.840 -0.012 0.000 0.832 181 L CB 1.970 44.069 42.059 0.068 0.000 1.403 181 L HN 0.626 nan 8.230 nan 0.000 0.419 182 T N -3.324 111.252 114.554 0.037 0.000 2.828 182 T HA 0.153 4.505 4.350 0.003 0.000 0.290 182 T C 0.780 175.525 174.700 0.075 0.000 1.019 182 T CA -0.538 61.583 62.100 0.035 0.000 1.031 182 T CB 1.438 70.329 68.868 0.038 0.000 1.001 182 T HN 0.715 nan 8.240 nan 0.000 0.531 183 K N 0.446 120.882 120.400 0.061 0.000 2.057 183 K HA -0.176 4.146 4.320 0.003 0.000 0.207 183 K C 1.510 178.196 176.600 0.143 0.000 1.049 183 K CA 1.764 58.114 56.287 0.106 0.000 0.931 183 K CB -0.292 32.246 32.500 0.063 0.000 0.714 183 K HN 0.645 nan 8.250 nan 0.000 0.440 184 D N 0.598 121.051 120.400 0.088 0.000 2.097 184 D HA -0.189 4.453 4.640 0.003 0.000 0.195 184 D C 1.898 178.246 176.300 0.081 0.000 0.989 184 D CA 1.242 55.282 54.000 0.067 0.000 0.827 184 D CB -0.065 40.760 40.800 0.040 0.000 0.966 184 D HN 0.323 nan 8.370 nan 0.000 0.456 185 E N 0.620 120.886 120.200 0.111 0.000 2.051 185 E HA -0.224 4.128 4.350 0.003 0.000 0.192 185 E C 2.085 178.828 176.600 0.238 0.000 0.991 185 E CA 0.923 57.413 56.400 0.151 0.000 0.799 185 E CB -0.725 29.064 29.700 0.150 0.000 0.748 185 E HN 0.349 nan 8.360 nan 0.000 0.449 186 Y N 1.497 121.878 120.300 0.135 0.000 2.256 186 Y HA -0.168 4.384 4.550 0.003 0.000 0.288 186 Y C 1.680 177.698 175.900 0.196 0.000 1.155 186 Y CA 2.057 60.263 58.100 0.177 0.000 1.203 186 Y CB 0.041 38.518 38.460 0.028 0.000 0.980 186 Y HN 0.107 nan 8.280 nan 0.000 0.530 187 E N -0.200 119.996 120.200 -0.007 0.000 2.216 187 E HA -0.114 4.238 4.350 0.003 0.000 0.192 187 E C 1.932 178.460 176.600 -0.121 0.000 0.988 187 E CA 0.546 56.888 56.400 -0.098 0.000 0.834 187 E CB -0.182 29.513 29.700 -0.008 0.000 0.772 187 E HN 0.318 nan 8.360 nan 0.000 0.479 188 R N 0.313 120.734 120.500 -0.132 0.000 2.339 188 R HA 0.049 4.390 4.340 0.003 0.000 0.199 188 R C 0.395 176.302 176.300 -0.655 0.000 1.018 188 R CA 0.550 56.445 56.100 -0.341 0.000 1.036 188 R CB -0.108 29.965 30.300 -0.378 0.000 0.899 188 R HN 0.212 nan 8.270 nan 0.000 0.473 189 H N -3.003 116.030 119.070 -0.062 0.000 2.949 189 H HA 0.232 4.789 4.556 0.003 0.000 0.356 189 H C -0.011 175.262 175.328 -0.093 0.000 1.212 189 H CA -0.740 55.243 56.048 -0.109 0.000 1.136 189 H CB 1.834 31.482 29.762 -0.191 0.000 1.869 189 H HN -0.156 nan 8.280 nan 0.000 0.556 190 N N -0.618 118.080 118.700 -0.003 0.000 2.557 190 N HA -0.042 4.699 4.740 0.003 0.000 0.217 190 N C -0.151 175.332 175.510 -0.045 0.000 1.062 190 N CA 0.199 53.255 53.050 0.011 0.000 0.863 190 N CB 0.824 39.309 38.487 -0.004 0.000 1.390 190 N HN 0.297 nan 8.380 nan 0.000 0.445 191 S N -0.160 115.400 115.700 -0.234 0.000 2.452 191 S HA 0.371 4.842 4.470 0.003 0.000 0.284 191 S C -1.586 172.629 174.600 -0.642 0.000 1.171 191 S CA -0.400 57.616 58.200 -0.306 0.000 1.064 191 S CB -0.087 62.992 63.200 -0.202 0.000 0.967 191 S HN 0.217 nan 8.310 nan 0.000 0.484 192 Y N 2.542 122.577 120.300 -0.442 0.000 2.350 192 Y HA 0.458 5.010 4.550 0.003 0.000 0.338 192 Y C 0.542 176.293 175.900 -0.248 0.000 0.961 192 Y CA -0.623 57.253 58.100 -0.373 0.000 1.100 192 Y CB 2.313 40.394 38.460 -0.632 0.000 1.179 192 Y HN 0.479 nan 8.280 nan 0.000 0.454 193 T N 2.338 116.921 114.554 0.047 0.000 2.893 193 T HA 0.375 4.727 4.350 0.003 0.000 0.293 193 T C -1.453 173.202 174.700 -0.074 0.000 1.027 193 T CA -0.585 61.511 62.100 -0.006 0.000 0.988 193 T CB 1.473 70.304 68.868 -0.062 0.000 1.043 193 T HN 0.707 nan 8.240 nan 0.000 0.461 194 c N 3.255 121.694 118.600 -0.268 0.000 2.319 194 c HA 0.604 5.176 4.570 0.003 0.000 0.323 194 c C -0.504 173.375 174.090 -0.352 0.000 1.277 194 c CA -0.408 55.558 56.329 -0.604 0.000 1.517 194 c CB -0.463 41.600 42.510 -0.745 0.000 2.206 194 c HN 0.913 nan 8.230 nan 0.000 0.486 195 E N 3.708 123.712 120.200 -0.327 0.000 2.165 195 E HA 0.602 4.953 4.350 0.003 0.000 0.266 195 E C -0.691 175.796 176.600 -0.188 0.000 0.889 195 E CA -0.250 56.032 56.400 -0.197 0.000 0.756 195 E CB 1.963 31.584 29.700 -0.130 0.000 1.131 195 E HN 0.822 nan 8.360 nan 0.000 0.411 196 A N 2.550 125.279 122.820 -0.151 0.000 2.317 196 A HA 0.590 4.911 4.320 0.003 0.000 0.327 196 A C -0.383 177.152 177.584 -0.081 0.000 1.178 196 A CA -0.549 51.404 52.037 -0.139 0.000 0.817 196 A CB 1.177 20.077 19.000 -0.167 0.000 1.189 196 A HN 0.474 nan 8.150 nan 0.000 0.489 197 T N 2.859 117.378 114.554 -0.059 0.000 2.864 197 T HA 0.437 4.788 4.350 0.003 0.000 0.310 197 T C -0.591 174.136 174.700 0.044 0.000 1.040 197 T CA -0.110 61.983 62.100 -0.011 0.000 0.977 197 T CB 0.067 68.925 68.868 -0.016 0.000 0.976 197 T HN 0.729 nan 8.240 nan 0.000 0.459 198 H N 1.635 120.662 119.070 -0.072 0.000 2.771 198 H HA 0.374 4.931 4.556 0.003 0.000 0.367 198 H C 0.998 176.316 175.328 -0.017 0.000 1.172 198 H CA -0.855 55.157 56.048 -0.060 0.000 1.186 198 H CB 1.980 31.701 29.762 -0.068 0.000 1.790 198 H HN 0.522 nan 8.280 nan 0.000 0.556 199 K N 0.566 120.655 120.400 -0.519 0.000 2.209 199 K HA -0.111 4.210 4.320 0.003 0.000 0.204 199 K C 1.304 177.788 176.600 -0.193 0.000 1.048 199 K CA 1.919 58.004 56.287 -0.336 0.000 0.940 199 K CB -0.118 32.151 32.500 -0.385 0.000 0.729 199 K HN 0.658 nan 8.250 nan 0.000 0.451 200 T N -1.865 112.590 114.554 -0.165 0.000 3.098 200 T HA -0.011 4.340 4.350 0.003 0.000 0.266 200 T C 0.709 175.440 174.700 0.052 0.000 1.145 200 T CA 0.340 62.466 62.100 0.045 0.000 1.092 200 T CB 0.009 69.015 68.868 0.230 0.000 0.908 200 T HN 0.093 nan 8.240 nan 0.000 0.526 201 S N -1.320 114.398 115.700 0.030 0.000 2.537 201 S HA 0.432 4.903 4.470 0.003 0.000 0.271 201 S C 0.710 175.315 174.600 0.008 0.000 1.148 201 S CA -0.513 57.703 58.200 0.026 0.000 0.868 201 S CB 1.558 64.783 63.200 0.041 0.000 1.115 201 S HN 0.137 nan 8.310 nan 0.000 0.461 202 T N 2.188 116.745 114.554 0.004 0.000 2.812 202 T HA 0.052 4.404 4.350 0.003 0.000 0.264 202 T C 0.891 175.589 174.700 -0.002 0.000 1.042 202 T CA 1.306 63.405 62.100 -0.002 0.000 1.140 202 T CB -0.336 68.531 68.868 -0.002 0.000 0.870 202 T HN 0.833 nan 8.240 nan 0.000 0.445 203 S N 2.440 118.140 115.700 0.000 0.000 2.475 203 S HA 0.474 4.946 4.470 0.003 0.000 0.281 203 S C -2.913 171.685 174.600 -0.004 0.000 1.198 203 S CA -1.664 56.533 58.200 -0.004 0.000 1.063 203 S CB 1.047 64.245 63.200 -0.003 0.000 0.972 203 S HN -0.004 nan 8.310 nan 0.000 0.486 204 P HA 0.188 nan 4.420 nan 0.000 0.267 204 P C -0.561 176.723 177.300 -0.027 0.000 1.200 204 P CA -0.231 62.856 63.100 -0.022 0.000 0.772 204 P CB 0.321 32.000 31.700 -0.036 0.000 0.855 205 I N 2.371 122.920 120.570 -0.034 0.000 2.352 205 I HA 0.161 4.332 4.170 0.003 0.000 0.290 205 I C 0.362 176.442 176.117 -0.063 0.000 1.036 205 I CA -0.494 60.783 61.300 -0.037 0.000 1.336 205 I CB 0.601 38.581 38.000 -0.034 0.000 1.407 205 I HN 0.091 nan 8.210 nan 0.000 0.497 206 V N 3.705 123.587 119.914 -0.054 0.000 2.555 206 V HA 0.695 4.816 4.120 0.003 0.000 0.302 206 V C -0.577 175.481 176.094 -0.059 0.000 1.038 206 V CA -0.702 61.556 62.300 -0.070 0.000 0.887 206 V CB 1.815 33.603 31.823 -0.058 0.000 0.991 206 V HN 0.599 nan 8.190 nan 0.000 0.434 207 K N 2.688 123.042 120.400 -0.078 0.000 2.427 207 K HA 0.871 5.193 4.320 0.003 0.000 0.252 207 K C -0.587 175.997 176.600 -0.027 0.000 0.931 207 K CA 0.224 56.481 56.287 -0.049 0.000 0.793 207 K CB 2.264 34.725 32.500 -0.065 0.000 1.211 207 K HN 1.358 nan 8.250 nan 0.000 0.426 208 S N 1.228 116.945 115.700 0.029 0.000 2.636 208 S HA 0.835 5.306 4.470 0.003 0.000 0.268 208 S C -1.498 173.200 174.600 0.163 0.000 1.159 208 S CA -0.986 57.244 58.200 0.050 0.000 0.815 208 S CB 0.759 63.940 63.200 -0.031 0.000 1.130 208 S HN 0.533 nan 8.310 nan 0.000 0.471 209 F N -0.726 119.288 119.950 0.107 0.000 2.686 209 F HA 0.744 5.272 4.527 0.003 0.000 0.311 209 F C -1.529 174.362 175.800 0.152 0.000 1.128 209 F CA -0.998 57.063 58.000 0.102 0.000 0.946 209 F CB 1.086 40.142 39.000 0.092 0.000 1.336 209 F HN 0.559 nan 8.300 nan 0.000 0.457 210 N N 2.415 121.317 118.700 0.337 0.000 2.417 210 N HA 0.326 5.068 4.740 0.003 0.000 0.274 210 N C -0.524 175.215 175.510 0.383 0.000 0.987 210 N CA -0.644 52.538 53.050 0.221 0.000 0.912 210 N CB 2.381 40.939 38.487 0.119 0.000 1.177 210 N HN 0.741 nan 8.380 nan 0.000 0.490 211 R N 0.000 120.725 120.500 0.375 0.000 2.786 211 R HA 0.000 4.342 4.340 0.003 0.000 0.208 211 R CA 0.000 56.304 56.100 0.339 0.000 0.921 211 R CB 0.000 30.401 30.300 0.168 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535