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 2q8b_1_L DATA FIRST_RESID 1 DATA SEQUENCE SIVMTQTPKF LPVSAGDRVT IIcKASQSVS NDVVWYQQKP GQSPKLLIYY DATA SEQUENCE ASIRYTGVPD RFTGSGYGTD FTFTISTVQV EDLAVYFcQQ GFSSPRTFGG DATA SEQUENCE GTKLEINRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 I N 2.777 123.350 120.570 0.005 0.000 2.342 2 I HA 0.362 4.481 4.170 -0.085 0.000 0.291 2 I C -0.083 176.034 176.117 0.000 0.000 1.010 2 I CA -0.797 60.508 61.300 0.008 0.000 1.308 2 I CB 1.279 39.288 38.000 0.014 0.000 1.400 2 I HN 0.308 nan 8.210 nan 0.000 0.488 3 V N 7.291 127.210 119.914 0.008 0.000 2.465 3 V HA 0.310 4.379 4.120 -0.085 0.000 0.279 3 V C 0.301 176.400 176.094 0.009 0.000 1.045 3 V CA -0.456 61.850 62.300 0.011 0.000 0.938 3 V CB 1.276 33.109 31.823 0.017 0.000 0.986 3 V HN 0.564 nan 8.190 nan 0.000 0.467 4 M N 3.678 123.281 119.600 0.005 0.000 2.036 4 M HA 0.308 4.737 4.480 -0.085 0.000 0.337 4 M C -0.143 176.173 176.300 0.026 0.000 1.012 4 M CA -0.190 55.109 55.300 -0.001 0.000 0.962 4 M CB 0.999 33.567 32.600 -0.052 0.000 1.423 4 M HN 0.569 nan 8.290 nan 0.000 0.405 5 T N 2.946 117.526 114.554 0.042 0.000 2.747 5 T HA 0.271 4.570 4.350 -0.085 0.000 0.301 5 T C 0.197 174.938 174.700 0.068 0.000 0.952 5 T CA -0.210 61.919 62.100 0.049 0.000 0.983 5 T CB 0.550 69.445 68.868 0.046 0.000 0.930 5 T HN 0.515 nan 8.240 nan 0.000 0.494 6 Q N 2.519 122.358 119.800 0.064 0.000 2.256 6 Q HA 0.451 4.740 4.340 -0.085 0.000 0.254 6 Q C -0.821 175.215 176.000 0.061 0.000 0.916 6 Q CA -0.289 55.568 55.803 0.090 0.000 0.932 6 Q CB 0.829 29.619 28.738 0.088 0.000 1.207 6 Q HN 0.506 nan 8.270 nan 0.000 0.426 7 T N 5.975 120.584 114.554 0.091 0.000 2.921 7 T HA 0.514 4.813 4.350 -0.085 0.000 0.297 7 T C -2.674 172.067 174.700 0.067 0.000 1.013 7 T CA -1.203 60.929 62.100 0.055 0.000 0.990 7 T CB 1.727 70.630 68.868 0.058 0.000 1.023 7 T HN 0.512 nan 8.240 nan 0.000 0.447 8 P HA 0.423 nan 4.420 nan 0.000 0.283 8 P C 0.590 177.831 177.300 -0.098 0.000 1.278 8 P CA -0.547 62.543 63.100 -0.016 0.000 0.834 8 P CB 1.137 32.845 31.700 0.013 0.000 1.150 9 K N -0.198 120.055 120.400 -0.246 0.000 2.057 9 K HA 0.081 4.350 4.320 -0.085 0.000 0.206 9 K C 0.574 176.756 176.600 -0.697 0.000 1.050 9 K CA 1.303 57.245 56.287 -0.575 0.000 0.935 9 K CB -0.820 31.130 32.500 -0.916 0.000 0.715 9 K HN 0.533 nan 8.250 nan 0.000 0.439 10 F N -0.431 119.541 119.950 0.035 0.000 2.507 10 F HA 0.591 5.065 4.527 -0.088 0.000 0.325 10 F C -0.442 175.386 175.800 0.047 0.000 1.116 10 F CA -1.376 56.647 58.000 0.040 0.000 0.930 10 F CB 1.536 40.554 39.000 0.031 0.000 1.146 10 F HN -0.134 nan 8.300 nan 0.000 0.447 11 L N 6.415 127.771 121.223 0.222 0.000 2.471 11 L HA 0.588 4.877 4.340 -0.085 0.000 0.263 11 L C -2.774 174.182 176.870 0.143 0.000 0.985 11 L CA -2.291 52.637 54.840 0.147 0.000 0.868 11 L CB 1.466 43.585 42.059 0.099 0.000 1.203 11 L HN 0.166 nan 8.230 nan 0.000 0.429 12 P HA 0.448 nan 4.420 nan 0.000 0.286 12 P C -1.285 176.073 177.300 0.095 0.000 1.269 12 P CA -0.216 62.961 63.100 0.128 0.000 0.787 12 P CB 1.557 33.336 31.700 0.133 0.000 0.920 13 V N -0.157 119.808 119.914 0.085 0.000 2.971 13 V HA 0.560 4.629 4.120 -0.085 0.000 0.309 13 V C -0.128 175.988 176.094 0.037 0.000 1.130 13 V CA -0.887 61.443 62.300 0.051 0.000 0.964 13 V CB 1.729 33.571 31.823 0.032 0.000 1.029 13 V HN 0.386 nan 8.190 nan 0.000 0.427 14 S N 1.894 117.606 115.700 0.020 0.000 2.584 14 S HA 0.652 5.071 4.470 -0.085 0.000 0.273 14 S C 0.668 175.260 174.600 -0.013 0.000 1.311 14 S CA 0.092 58.293 58.200 0.001 0.000 1.034 14 S CB 1.414 64.616 63.200 0.002 0.000 0.939 14 S HN 1.628 nan 8.310 nan 0.000 0.513 15 A N 1.799 124.605 122.820 -0.023 0.000 2.535 15 A HA 0.486 4.755 4.320 -0.085 0.000 0.290 15 A C 1.396 178.961 177.584 -0.031 0.000 1.270 15 A CA 0.374 52.395 52.037 -0.027 0.000 0.937 15 A CB -1.488 17.493 19.000 -0.031 0.000 1.096 15 A HN 1.426 nan 8.150 nan 0.000 0.534 16 G N 2.155 110.932 108.800 -0.039 0.000 2.624 16 G HA2 -0.130 3.779 3.960 -0.085 0.000 0.190 16 G HA3 -0.130 3.779 3.960 -0.085 0.000 0.190 16 G C -0.062 174.807 174.900 -0.051 0.000 1.008 16 G CA -0.001 45.071 45.100 -0.046 0.000 0.731 16 G HN 0.630 nan 8.290 nan 0.000 0.478 17 D N 0.511 120.886 120.400 -0.042 0.000 2.362 17 D HA 0.397 4.986 4.640 -0.085 0.000 0.238 17 D C 0.834 177.094 176.300 -0.068 0.000 1.212 17 D CA 0.023 53.997 54.000 -0.043 0.000 0.902 17 D CB 0.577 41.362 40.800 -0.024 0.000 1.180 17 D HN 0.394 nan 8.370 nan 0.000 0.445 18 R N 0.239 120.696 120.500 -0.071 0.000 2.357 18 R HA 0.399 4.688 4.340 -0.085 0.000 0.296 18 R C -1.152 175.093 176.300 -0.091 0.000 1.052 18 R CA -0.521 55.520 56.100 -0.099 0.000 0.988 18 R CB 0.620 30.863 30.300 -0.094 0.000 1.025 18 R HN 0.127 nan 8.270 nan 0.000 0.469 19 V N 3.875 123.712 119.914 -0.128 0.000 2.398 19 V HA 0.310 4.379 4.120 -0.085 0.000 0.286 19 V C -0.495 175.517 176.094 -0.137 0.000 1.026 19 V CA -0.335 61.899 62.300 -0.109 0.000 0.868 19 V CB 1.940 33.697 31.823 -0.109 0.000 0.982 19 V HN 0.851 nan 8.190 nan 0.000 0.443 20 T N 6.805 121.312 114.554 -0.078 0.000 2.864 20 T HA 0.625 4.923 4.350 -0.085 0.000 0.299 20 T C -0.416 174.279 174.700 -0.007 0.000 1.011 20 T CA -0.134 61.923 62.100 -0.072 0.000 0.975 20 T CB 0.758 69.591 68.868 -0.058 0.000 0.962 20 T HN 0.355 nan 8.240 nan 0.000 0.448 21 I N 3.770 124.351 120.570 0.018 0.000 2.404 21 I HA 0.520 4.638 4.170 -0.085 0.000 0.293 21 I C -0.673 175.531 176.117 0.146 0.000 0.992 21 I CA -1.005 60.352 61.300 0.094 0.000 1.149 21 I CB 1.639 39.720 38.000 0.135 0.000 1.315 21 I HN 0.443 nan 8.210 nan 0.000 0.446 22 I N 5.550 126.245 120.570 0.207 0.000 2.493 22 I HA 0.358 4.477 4.170 -0.085 0.000 0.298 22 I C -0.598 175.733 176.117 0.356 0.000 0.998 22 I CA -0.286 61.172 61.300 0.264 0.000 1.137 22 I CB 1.842 39.935 38.000 0.155 0.000 1.310 22 I HN 0.528 nan 8.210 nan 0.000 0.445 23 c N 6.320 125.185 118.600 0.441 0.000 2.364 23 c HA 0.507 5.026 4.570 -0.085 0.000 0.324 23 c C -0.670 173.589 174.090 0.281 0.000 1.234 23 c CA -0.732 55.788 56.329 0.318 0.000 1.417 23 c CB 0.347 42.987 42.510 0.215 0.000 2.101 23 c HN 0.631 nan 8.230 nan 0.000 0.466 24 K N 4.128 124.635 120.400 0.177 0.000 2.293 24 K HA 0.595 4.864 4.320 -0.085 0.000 0.267 24 K C -0.124 176.545 176.600 0.115 0.000 1.010 24 K CA 0.055 56.431 56.287 0.148 0.000 0.875 24 K CB 1.665 34.223 32.500 0.096 0.000 1.106 24 K HN 0.859 nan 8.250 nan 0.000 0.450 25 A N 2.048 124.955 122.820 0.144 0.000 2.328 25 A HA 0.188 4.456 4.320 -0.085 0.000 0.284 25 A C 1.225 178.842 177.584 0.055 0.000 1.160 25 A CA -0.129 51.960 52.037 0.086 0.000 0.818 25 A CB 0.461 19.528 19.000 0.113 0.000 1.087 25 A HN 0.782 nan 8.150 nan 0.000 0.504 26 S N 1.860 117.581 115.700 0.034 0.000 2.453 26 S HA -0.016 4.403 4.470 -0.085 0.000 0.231 26 S C 0.659 175.272 174.600 0.022 0.000 1.005 26 S CA 0.908 59.124 58.200 0.027 0.000 0.949 26 S CB -0.160 63.053 63.200 0.022 0.000 0.774 26 S HN 0.778 nan 8.310 nan 0.000 0.510 27 Q N 0.506 120.319 119.800 0.021 0.000 2.458 27 Q HA 0.517 4.806 4.340 -0.085 0.000 0.282 27 Q C -1.018 174.976 176.000 -0.010 0.000 1.106 27 Q CA -0.714 55.098 55.803 0.015 0.000 0.814 27 Q CB 1.916 30.675 28.738 0.035 0.000 1.425 27 Q HN 0.232 nan 8.270 nan 0.000 0.437 28 S N 0.213 115.883 115.700 -0.050 0.000 2.515 28 S HA 0.095 4.514 4.470 -0.085 0.000 0.285 28 S C 0.381 174.802 174.600 -0.297 0.000 1.265 28 S CA -0.297 57.804 58.200 -0.165 0.000 1.079 28 S CB -0.043 63.041 63.200 -0.192 0.000 0.877 28 S HN 0.486 nan 8.310 nan 0.000 0.493 29 V N 2.887 122.595 119.914 -0.343 0.000 3.085 29 V HA 0.395 4.464 4.120 -0.085 0.000 0.345 29 V C 0.831 176.507 176.094 -0.696 0.000 1.397 29 V CA 0.200 62.204 62.300 -0.493 0.000 1.165 29 V CB -1.224 30.503 31.823 -0.160 0.000 1.153 29 V HN 1.004 nan 8.190 nan 0.000 0.495 30 S N 3.151 118.333 115.700 -0.863 0.000 4.112 30 S HA -0.358 4.061 4.470 -0.085 0.000 0.602 30 S C 1.284 175.674 174.600 -0.350 0.000 1.939 30 S CA 2.532 60.282 58.200 -0.750 0.000 4.230 30 S CB -1.290 61.605 63.200 -0.509 0.000 0.245 30 S HN 1.293 nan 8.310 nan 0.000 0.530 31 N N 1.359 120.127 118.700 0.114 0.000 2.184 31 N HA 0.198 4.887 4.740 -0.085 0.000 0.206 31 N C -0.282 175.416 175.510 0.314 0.000 1.151 31 N CA 0.569 53.848 53.050 0.382 0.000 0.878 31 N CB -0.218 38.542 38.487 0.454 0.000 1.014 31 N HN 0.474 nan 8.380 nan 0.000 0.512 32 D N 1.395 121.918 120.400 0.205 0.000 2.608 32 D HA 0.152 4.741 4.640 -0.085 0.000 0.224 32 D C -1.008 175.224 176.300 -0.113 0.000 1.123 32 D CA 0.011 54.112 54.000 0.169 0.000 1.030 32 D CB -0.039 40.932 40.800 0.284 0.000 1.093 32 D HN -0.095 nan 8.370 nan 0.000 0.497 33 V N 2.926 122.721 119.914 -0.197 0.000 2.577 33 V HA 0.296 4.365 4.120 -0.085 0.000 0.303 33 V C 0.246 176.177 176.094 -0.271 0.000 1.042 33 V CA -1.001 61.043 62.300 -0.427 0.000 0.872 33 V CB 1.952 33.216 31.823 -0.931 0.000 0.998 33 V HN 0.223 nan 8.190 nan 0.000 0.423 34 V N 1.153 120.863 119.914 -0.341 0.000 2.713 34 V HA 0.746 4.815 4.120 -0.085 0.000 0.307 34 V C -1.209 174.639 176.094 -0.410 0.000 1.052 34 V CA -0.815 61.325 62.300 -0.267 0.000 0.967 34 V CB 1.787 33.425 31.823 -0.308 0.000 1.019 34 V HN 0.818 nan 8.190 nan 0.000 0.459 35 W N 2.019 123.221 121.300 -0.164 0.000 2.600 35 W HA 0.732 5.349 4.660 -0.071 0.000 0.325 35 W C -0.969 175.410 176.519 -0.233 0.000 1.034 35 W CA -0.372 56.900 57.345 -0.123 0.000 1.226 35 W CB 1.612 31.048 29.460 -0.041 0.000 1.379 35 W HN 0.598 nan 8.180 nan 0.000 0.466 36 Y N 1.502 121.942 120.300 0.235 0.000 2.446 36 Y HA 0.373 4.872 4.550 -0.085 0.000 0.338 36 Y C 0.111 176.053 175.900 0.070 0.000 1.055 36 Y CA -1.106 57.085 58.100 0.152 0.000 1.101 36 Y CB 2.113 40.681 38.460 0.181 0.000 1.221 36 Y HN 0.276 nan 8.280 nan 0.000 0.460 37 Q N 3.061 122.932 119.800 0.118 0.000 2.333 37 Q HA 0.305 4.594 4.340 -0.085 0.000 0.268 37 Q C -1.509 174.420 176.000 -0.118 0.000 1.007 37 Q CA -0.820 54.841 55.803 -0.237 0.000 0.810 37 Q CB 1.544 30.127 28.738 -0.259 0.000 1.264 37 Q HN 0.752 nan 8.270 nan 0.000 0.452 38 Q N 4.295 123.998 119.800 -0.162 0.000 2.381 38 Q HA 0.315 4.603 4.340 -0.085 0.000 0.263 38 Q C -1.165 174.776 176.000 -0.098 0.000 1.030 38 Q CA -0.480 55.287 55.803 -0.060 0.000 0.772 38 Q CB 1.109 29.886 28.738 0.065 0.000 1.232 38 Q HN 0.498 nan 8.270 nan 0.000 0.476 39 K N 3.581 123.935 120.400 -0.076 0.000 2.126 39 K HA 0.341 4.610 4.320 -0.085 0.000 0.257 39 K C -2.281 174.305 176.600 -0.022 0.000 1.007 39 K CA -1.779 54.481 56.287 -0.046 0.000 0.928 39 K CB 0.441 32.926 32.500 -0.025 0.000 1.013 39 K HN 0.486 nan 8.250 nan 0.000 0.473 40 P HA -0.110 nan 4.420 nan 0.000 0.260 40 P C 0.551 177.848 177.300 -0.006 0.000 1.185 40 P CA 0.885 63.986 63.100 0.001 0.000 0.763 40 P CB 0.180 31.885 31.700 0.007 0.000 0.776 41 G N 2.322 111.117 108.800 -0.008 0.000 2.179 41 G HA2 -0.237 3.672 3.960 -0.085 0.000 0.260 41 G HA3 -0.237 3.672 3.960 -0.085 0.000 0.260 41 G C 0.060 174.946 174.900 -0.024 0.000 0.977 41 G CA -0.082 45.009 45.100 -0.014 0.000 0.641 41 G HN 0.597 nan 8.290 nan 0.000 0.533 42 Q N 0.120 119.903 119.800 -0.028 0.000 2.241 42 Q HA 0.658 4.947 4.340 -0.085 0.000 0.262 42 Q C 0.043 176.013 176.000 -0.052 0.000 1.014 42 Q CA -0.509 55.273 55.803 -0.035 0.000 0.885 42 Q CB 1.483 30.204 28.738 -0.028 0.000 1.311 42 Q HN 0.229 nan 8.270 nan 0.000 0.461 43 S N 2.113 117.779 115.700 -0.058 0.000 2.572 43 S HA 0.189 4.607 4.470 -0.085 0.000 0.279 43 S C -2.253 172.301 174.600 -0.077 0.000 1.341 43 S CA -0.917 57.233 58.200 -0.083 0.000 1.043 43 S CB -0.010 63.145 63.200 -0.075 0.000 0.887 43 S HN 0.340 nan 8.310 nan 0.000 0.516 44 P HA 0.116 nan 4.420 nan 0.000 0.265 44 P C -0.571 176.754 177.300 0.041 0.000 1.193 44 P CA -0.152 62.905 63.100 -0.072 0.000 0.765 44 P CB 0.233 31.751 31.700 -0.303 0.000 0.823 45 K N 3.029 123.508 120.400 0.131 0.000 2.270 45 K HA 0.498 4.767 4.320 -0.085 0.000 0.255 45 K C -0.862 175.844 176.600 0.175 0.000 0.936 45 K CA -1.168 55.190 56.287 0.118 0.000 0.809 45 K CB 1.288 33.791 32.500 0.004 0.000 1.131 45 K HN 0.194 nan 8.250 nan 0.000 0.427 46 L N 4.516 125.746 121.223 0.010 0.000 2.410 46 L HA 0.109 4.398 4.340 -0.085 0.000 0.273 46 L C 0.155 176.936 176.870 -0.147 0.000 1.144 46 L CA 0.212 54.878 54.840 -0.290 0.000 0.863 46 L CB 0.285 42.096 42.059 -0.413 0.000 1.140 46 L HN 0.907 nan 8.230 nan 0.000 0.463 47 L N 4.792 125.985 121.223 -0.050 0.000 2.433 47 L HA 0.326 4.615 4.340 -0.085 0.000 0.200 47 L C -0.071 176.952 176.870 0.256 0.000 1.059 47 L CA 0.092 54.990 54.840 0.097 0.000 0.835 47 L CB 0.145 42.258 42.059 0.089 0.000 1.076 47 L HN 0.462 nan 8.230 nan 0.000 0.481 48 I N -0.281 120.463 120.570 0.290 0.000 2.533 48 I HA 0.287 4.406 4.170 -0.085 0.000 0.290 48 I C -0.895 175.415 176.117 0.322 0.000 1.056 48 I CA -0.575 60.934 61.300 0.348 0.000 1.057 48 I CB 1.941 40.188 38.000 0.412 0.000 1.240 48 I HN -0.026 nan 8.210 nan 0.000 0.423 49 Y N 3.204 123.587 120.300 0.138 0.000 2.633 49 Y HA 0.608 5.106 4.550 -0.086 0.000 0.339 49 Y C -0.276 175.695 175.900 0.119 0.000 1.045 49 Y CA -2.440 55.668 58.100 0.013 0.000 1.098 49 Y CB 0.283 38.698 38.460 -0.074 0.000 1.296 49 Y HN 0.564 nan 8.280 nan 0.000 0.494 50 Y N 1.450 121.809 120.300 0.099 0.000 3.152 50 Y HA -0.215 4.284 4.550 -0.086 0.000 0.212 50 Y C 1.412 177.357 175.900 0.075 0.000 1.198 50 Y CA 1.246 59.378 58.100 0.053 0.000 1.220 50 Y CB -1.463 37.006 38.460 0.016 0.000 1.326 50 Y HN 1.231 nan 8.280 nan 0.000 0.562 51 A N -1.574 121.398 122.820 0.253 0.000 3.870 51 A HA -0.414 3.855 4.320 -0.085 0.000 0.246 51 A C 1.599 179.387 177.584 0.339 0.000 0.669 51 A CA 2.537 54.801 52.037 0.379 0.000 1.221 51 A CB -2.069 17.252 19.000 0.534 0.000 1.199 51 A HN 1.528 nan 8.150 nan 0.000 0.685 52 S N -1.796 114.016 115.700 0.187 0.000 2.820 52 S HA 0.528 4.947 4.470 -0.085 0.000 0.265 52 S C 0.044 174.653 174.600 0.014 0.000 1.043 52 S CA 0.377 58.645 58.200 0.113 0.000 1.245 52 S CB -0.315 62.945 63.200 0.100 0.000 1.187 52 S HN 0.887 nan 8.310 nan 0.000 0.673 53 I N 3.004 123.505 120.570 -0.114 0.000 2.315 53 I HA 0.432 4.551 4.170 -0.085 0.000 0.291 53 I C 0.455 176.495 176.117 -0.128 0.000 1.006 53 I CA -0.636 60.518 61.300 -0.242 0.000 1.265 53 I CB 0.997 38.645 38.000 -0.586 0.000 1.387 53 I HN 0.131 nan 8.210 nan 0.000 0.475 54 R N 5.694 126.222 120.500 0.047 0.000 2.340 54 R HA 0.210 4.499 4.340 -0.085 0.000 0.300 54 R C -0.962 175.510 176.300 0.286 0.000 1.069 54 R CA -0.426 55.783 56.100 0.183 0.000 0.984 54 R CB 0.671 31.060 30.300 0.150 0.000 1.003 54 R HN 0.514 nan 8.270 nan 0.000 0.459 55 Y N 2.292 122.760 120.300 0.279 0.000 2.397 55 Y HA -0.014 4.483 4.550 -0.088 0.000 0.335 55 Y C 0.375 176.367 175.900 0.154 0.000 1.213 55 Y CA 0.879 59.132 58.100 0.254 0.000 1.391 55 Y CB 0.975 39.526 38.460 0.152 0.000 1.293 55 Y HN 0.591 nan 8.280 nan 0.000 0.557 56 T N 4.284 118.833 114.554 -0.008 0.000 2.908 56 T HA 0.262 4.561 4.350 -0.085 0.000 0.301 56 T C 0.982 175.803 174.700 0.201 0.000 1.019 56 T CA 1.548 63.688 62.100 0.067 0.000 1.152 56 T CB -0.137 68.707 68.868 -0.040 0.000 0.966 56 T HN 1.070 nan 8.240 nan 0.000 0.540 57 G N 2.360 111.248 108.800 0.146 0.000 2.241 57 G HA2 -0.262 3.647 3.960 -0.085 0.000 0.244 57 G HA3 -0.262 3.647 3.960 -0.085 0.000 0.244 57 G C 0.287 175.280 174.900 0.156 0.000 0.998 57 G CA -0.069 45.115 45.100 0.141 0.000 0.621 57 G HN 0.796 nan 8.290 nan 0.000 0.519 58 V N 3.445 123.472 119.914 0.189 0.000 2.521 58 V HA 0.355 4.424 4.120 -0.085 0.000 0.286 58 V C -1.153 175.092 176.094 0.253 0.000 1.034 58 V CA -0.829 61.591 62.300 0.199 0.000 1.045 58 V CB 0.951 32.892 31.823 0.197 0.000 0.974 58 V HN 0.203 nan 8.190 nan 0.000 0.480 59 P HA 0.033 nan 4.420 nan 0.000 0.266 59 P C 0.352 177.802 177.300 0.251 0.000 1.193 59 P CA -0.107 63.172 63.100 0.299 0.000 0.770 59 P CB 0.422 32.339 31.700 0.361 0.000 0.836 60 D N 3.243 123.705 120.400 0.103 0.000 2.310 60 D HA -0.170 4.419 4.640 -0.085 0.000 0.212 60 D C 1.451 177.725 176.300 -0.042 0.000 0.965 60 D CA 0.823 54.849 54.000 0.044 0.000 0.879 60 D CB -0.536 40.274 40.800 0.016 0.000 0.921 60 D HN 0.500 nan 8.370 nan 0.000 0.510 61 R N 0.333 120.746 120.500 -0.145 0.000 2.152 61 R HA -0.060 4.229 4.340 -0.085 0.000 0.232 61 R C 0.137 176.164 176.300 -0.456 0.000 1.117 61 R CA 0.369 56.263 56.100 -0.343 0.000 0.981 61 R CB -0.685 29.325 30.300 -0.484 0.000 0.870 61 R HN 0.067 nan 8.270 nan 0.000 0.451 62 F N 1.454 121.340 119.950 -0.106 0.000 2.420 62 F HA 0.354 4.864 4.527 -0.027 0.000 0.352 62 F C 0.192 175.874 175.800 -0.198 0.000 1.108 62 F CA -0.244 57.639 58.000 -0.194 0.000 1.162 62 F CB 1.923 40.928 39.000 0.008 0.000 1.118 62 F HN -0.163 nan 8.300 nan 0.000 0.510 63 T N 1.594 116.021 114.554 -0.212 0.000 2.923 63 T HA 0.700 4.999 4.350 -0.085 0.000 0.311 63 T C -0.442 174.110 174.700 -0.248 0.000 1.183 63 T CA -0.958 61.043 62.100 -0.164 0.000 1.020 63 T CB 1.960 70.728 68.868 -0.167 0.000 1.165 63 T HN 0.833 nan 8.240 nan 0.000 0.482 64 G N 0.916 109.674 108.800 -0.069 0.000 2.563 64 G HA2 0.743 4.652 3.960 -0.085 0.000 0.302 64 G HA3 0.743 4.652 3.960 -0.085 0.000 0.302 64 G C -1.039 173.908 174.900 0.079 0.000 1.301 64 G CA -0.666 44.427 45.100 -0.012 0.000 0.965 64 G HN 0.992 nan 8.290 nan 0.000 0.480 65 S N -0.962 114.825 115.700 0.145 0.000 2.588 65 S HA 0.950 5.369 4.470 -0.085 0.000 0.269 65 S C -0.223 174.502 174.600 0.208 0.000 1.157 65 S CA -0.015 58.274 58.200 0.148 0.000 0.824 65 S CB 1.708 64.936 63.200 0.047 0.000 1.126 65 S HN 2.669 nan 8.310 nan 0.000 0.464 66 G N -0.210 108.661 108.800 0.118 0.000 2.362 66 G HA2 0.384 4.293 3.960 -0.085 0.000 0.656 66 G HA3 0.384 4.293 3.960 -0.085 0.000 0.656 66 G C -1.860 172.966 174.900 -0.123 0.000 1.376 66 G CA -0.447 44.586 45.100 -0.111 0.000 0.971 66 G HN 1.892 nan 8.290 nan 0.000 0.636 67 Y N 0.308 120.266 120.300 -0.570 0.000 2.480 67 Y HA 0.591 5.089 4.550 -0.087 0.000 0.329 67 Y C 0.843 176.505 175.900 -0.397 0.000 1.127 67 Y CA 1.460 59.366 58.100 -0.324 0.000 1.037 67 Y CB 1.420 39.817 38.460 -0.105 0.000 1.320 67 Y HN 2.580 nan 8.280 nan 0.000 0.446 68 G N 2.871 111.220 108.800 -0.752 0.000 3.692 68 G HA2 -0.318 3.591 3.960 -0.085 0.000 0.265 68 G HA3 -0.318 3.591 3.960 -0.085 0.000 0.265 68 G C 0.789 175.591 174.900 -0.163 0.000 1.733 68 G CA 0.948 45.755 45.100 -0.489 0.000 1.144 68 G HN 1.495 nan 8.290 nan 0.000 0.602 69 T N -2.288 112.163 114.554 -0.173 0.000 2.964 69 T HA 0.340 4.639 4.350 -0.085 0.000 0.249 69 T C 0.272 174.975 174.700 0.005 0.000 1.000 69 T CA 1.166 63.279 62.100 0.022 0.000 0.992 69 T CB 0.569 69.437 68.868 -0.001 0.000 1.087 69 T HN 0.419 nan 8.240 nan 0.000 0.489 70 D N 1.336 121.551 120.400 -0.308 0.000 2.412 70 D HA 0.432 5.020 4.640 -0.085 0.000 0.224 70 D C -1.486 174.563 176.300 -0.417 0.000 1.093 70 D CA -0.194 53.684 54.000 -0.203 0.000 0.850 70 D CB 0.838 41.563 40.800 -0.126 0.000 1.046 70 D HN 0.292 nan 8.370 nan 0.000 0.507 71 F N 0.592 120.641 119.950 0.164 0.000 2.507 71 F HA 0.292 4.766 4.527 -0.088 0.000 0.325 71 F C 0.755 176.777 175.800 0.370 0.000 1.116 71 F CA -0.757 57.413 58.000 0.283 0.000 0.930 71 F CB 2.398 41.599 39.000 0.335 0.000 1.146 71 F HN -0.048 nan 8.300 nan 0.000 0.447 72 T N 3.430 118.235 114.554 0.418 0.000 2.876 72 T HA 0.615 4.914 4.350 -0.085 0.000 0.289 72 T C -1.669 172.989 174.700 -0.070 0.000 1.014 72 T CA -0.486 61.724 62.100 0.183 0.000 0.986 72 T CB 0.778 69.685 68.868 0.065 0.000 1.021 72 T HN 0.418 nan 8.240 nan 0.000 0.458 73 F N 3.484 123.093 119.950 -0.568 0.000 2.467 73 F HA 0.682 5.167 4.527 -0.071 0.000 0.336 73 F C -0.516 175.008 175.800 -0.460 0.000 1.123 73 F CA -0.312 57.157 58.000 -0.886 0.000 0.964 73 F CB 1.951 39.864 39.000 -1.811 0.000 1.136 73 F HN 0.564 nan 8.300 nan 0.000 0.447 74 T N 7.429 121.388 114.554 -0.993 0.000 2.824 74 T HA 0.553 4.852 4.350 -0.085 0.000 0.282 74 T C -0.452 173.732 174.700 -0.860 0.000 0.993 74 T CA -0.449 61.229 62.100 -0.704 0.000 0.967 74 T CB 1.328 69.960 68.868 -0.393 0.000 0.960 74 T HN 0.422 nan 8.240 nan 0.000 0.441 75 I N 2.870 123.070 120.570 -0.618 0.000 2.328 75 I HA 0.187 4.306 4.170 -0.085 0.000 0.287 75 I C 1.686 177.584 176.117 -0.365 0.000 1.012 75 I CA -0.589 60.397 61.300 -0.524 0.000 1.195 75 I CB 1.615 39.369 38.000 -0.411 0.000 1.350 75 I HN 0.794 nan 8.210 nan 0.000 0.464 76 S N 3.484 118.979 115.700 -0.342 0.000 2.359 76 S HA -0.109 4.310 4.470 -0.085 0.000 0.224 76 S C 0.891 175.377 174.600 -0.190 0.000 1.035 76 S CA 1.258 59.318 58.200 -0.233 0.000 1.018 76 S CB -0.438 62.641 63.200 -0.201 0.000 0.876 76 S HN 0.731 nan 8.310 nan 0.000 0.448 77 T N 0.890 115.319 114.554 -0.208 0.000 3.066 77 T HA 0.612 4.911 4.350 -0.085 0.000 0.318 77 T C -0.511 174.090 174.700 -0.166 0.000 0.979 77 T CA -0.831 61.176 62.100 -0.154 0.000 1.025 77 T CB 1.104 69.902 68.868 -0.116 0.000 1.002 77 T HN 0.415 nan 8.240 nan 0.000 0.453 78 V N 2.058 121.894 119.914 -0.130 0.000 2.673 78 V HA 0.317 4.386 4.120 -0.085 0.000 0.303 78 V C 0.196 176.258 176.094 -0.053 0.000 1.046 78 V CA -0.332 61.914 62.300 -0.089 0.000 1.126 78 V CB -0.194 31.609 31.823 -0.034 0.000 0.934 78 V HN 0.936 nan 8.190 nan 0.000 0.487 79 Q N 2.255 122.040 119.800 -0.026 0.000 2.333 79 Q HA 0.682 4.971 4.340 -0.085 0.000 0.266 79 Q C 1.302 177.319 176.000 0.029 0.000 1.053 79 Q CA -0.299 55.502 55.803 -0.004 0.000 0.890 79 Q CB 1.908 30.644 28.738 -0.003 0.000 1.337 79 Q HN 0.620 nan 8.270 nan 0.000 0.474 80 V N 0.413 120.337 119.914 0.017 0.000 2.392 80 V HA -0.303 3.766 4.120 -0.085 0.000 0.249 80 V C 1.563 177.684 176.094 0.046 0.000 1.059 80 V CA 2.607 64.917 62.300 0.017 0.000 1.051 80 V CB -0.543 31.278 31.823 -0.003 0.000 0.658 80 V HN 0.690 nan 8.190 nan 0.000 0.455 81 E N 0.770 121.010 120.200 0.066 0.000 2.268 81 E HA -0.130 4.169 4.350 -0.085 0.000 0.195 81 E C 1.675 178.364 176.600 0.150 0.000 0.995 81 E CA 1.177 57.633 56.400 0.094 0.000 0.836 81 E CB -0.206 29.557 29.700 0.104 0.000 0.763 81 E HN 0.805 nan 8.360 nan 0.000 0.491 82 D N -0.110 120.405 120.400 0.191 0.000 2.355 82 D HA -0.024 4.565 4.640 -0.085 0.000 0.218 82 D C 0.083 176.565 176.300 0.303 0.000 1.004 82 D CA 0.012 54.206 54.000 0.323 0.000 0.880 82 D CB -0.106 40.893 40.800 0.332 0.000 0.911 82 D HN 0.100 nan 8.370 nan 0.000 0.528 83 L N 0.961 122.290 121.223 0.177 0.000 2.745 83 L HA 0.237 4.526 4.340 -0.085 0.000 0.273 83 L C -0.002 176.930 176.870 0.104 0.000 1.156 83 L CA 0.153 55.076 54.840 0.138 0.000 0.982 83 L CB -0.749 41.350 42.059 0.067 0.000 1.295 83 L HN 0.030 nan 8.230 nan 0.000 0.483 84 A N 3.697 126.588 122.820 0.118 0.000 2.511 84 A HA 0.752 5.021 4.320 -0.085 0.000 0.293 84 A C -1.479 176.060 177.584 -0.075 0.000 1.098 84 A CA -0.528 51.469 52.037 -0.067 0.000 0.643 84 A CB 0.837 19.649 19.000 -0.313 0.000 1.302 84 A HN 0.265 nan 8.150 nan 0.000 0.446 85 V N 0.416 120.201 119.914 -0.216 0.000 2.483 85 V HA 0.572 4.640 4.120 -0.085 0.000 0.295 85 V C -1.290 174.502 176.094 -0.503 0.000 1.035 85 V CA -0.289 61.867 62.300 -0.240 0.000 0.896 85 V CB 1.034 32.739 31.823 -0.196 0.000 0.986 85 V HN 0.680 nan 8.190 nan 0.000 0.447 86 Y N 3.544 123.620 120.300 -0.374 0.000 2.393 86 Y HA 0.724 5.225 4.550 -0.082 0.000 0.341 86 Y C -0.488 175.139 175.900 -0.454 0.000 0.988 86 Y CA -0.778 57.156 58.100 -0.277 0.000 1.078 86 Y CB 1.801 40.136 38.460 -0.208 0.000 1.203 86 Y HN 0.497 nan 8.280 nan 0.000 0.453 87 F N 1.819 121.906 119.950 0.227 0.000 2.540 87 F HA 0.555 5.032 4.527 -0.083 0.000 0.317 87 F C -0.059 175.758 175.800 0.029 0.000 1.104 87 F CA -1.278 56.824 58.000 0.169 0.000 0.913 87 F CB 1.139 40.245 39.000 0.176 0.000 1.170 87 F HN 0.548 nan 8.300 nan 0.000 0.450 88 c N 1.429 119.930 118.600 -0.163 0.000 2.443 88 c HA 0.804 5.323 4.570 -0.085 0.000 0.369 88 c C -0.424 173.494 174.090 -0.287 0.000 1.241 88 c CA -0.550 55.303 56.329 -0.793 0.000 2.413 88 c CB 1.169 42.942 42.510 -1.227 0.000 2.451 88 c HN 0.906 nan 8.230 nan 0.000 0.595 89 Q N 0.925 120.455 119.800 -0.450 0.000 2.340 89 Q HA 0.449 4.738 4.340 -0.085 0.000 0.276 89 Q C -1.528 174.199 176.000 -0.455 0.000 1.048 89 Q CA -0.182 55.340 55.803 -0.470 0.000 0.832 89 Q CB 2.197 30.526 28.738 -0.682 0.000 1.373 89 Q HN 0.936 nan 8.270 nan 0.000 0.409 90 Q N 0.532 120.103 119.800 -0.381 0.000 2.230 90 Q HA 0.658 4.947 4.340 -0.085 0.000 0.253 90 Q C 0.107 175.979 176.000 -0.213 0.000 0.919 90 Q CA -0.223 55.405 55.803 -0.292 0.000 0.908 90 Q CB 1.530 30.140 28.738 -0.214 0.000 1.245 90 Q HN 0.667 nan 8.270 nan 0.000 0.437 91 G N 0.857 109.583 108.800 -0.124 0.000 3.441 91 G HA2 0.016 3.925 3.960 -0.085 0.000 0.263 91 G HA3 0.016 3.925 3.960 -0.085 0.000 0.263 91 G C 0.055 174.967 174.900 0.020 0.000 1.014 91 G CA -0.283 44.770 45.100 -0.079 0.000 0.833 91 G HN 0.668 nan 8.290 nan 0.000 0.514 92 F N 1.847 121.747 119.950 -0.083 0.000 2.293 92 F HA 0.341 4.817 4.527 -0.085 0.000 0.297 92 F C 0.661 176.442 175.800 -0.032 0.000 1.089 92 F CA 0.651 58.631 58.000 -0.033 0.000 1.377 92 F CB 0.569 39.551 39.000 -0.031 0.000 1.051 92 F HN -0.016 nan 8.300 nan 0.000 0.511 93 S N -0.910 114.784 115.700 -0.010 0.000 2.546 93 S HA 0.353 4.772 4.470 -0.085 0.000 0.274 93 S C -0.966 173.599 174.600 -0.059 0.000 1.121 93 S CA -0.746 57.405 58.200 -0.081 0.000 0.887 93 S CB 1.700 64.907 63.200 0.011 0.000 1.094 93 S HN 0.078 nan 8.310 nan 0.000 0.474 94 S N 3.065 118.723 115.700 -0.070 0.000 2.525 94 S HA 0.559 4.978 4.470 -0.085 0.000 0.278 94 S C -2.345 172.232 174.600 -0.040 0.000 1.234 94 S CA -1.280 56.885 58.200 -0.058 0.000 1.058 94 S CB -0.053 63.112 63.200 -0.058 0.000 0.983 94 S HN 0.529 nan 8.310 nan 0.000 0.495 95 P HA 0.218 nan 4.420 nan 0.000 0.271 95 P C -1.002 176.258 177.300 -0.067 0.000 1.216 95 P CA -0.344 62.730 63.100 -0.044 0.000 0.776 95 P CB 0.344 32.027 31.700 -0.028 0.000 0.881 96 R N 1.574 122.015 120.500 -0.098 0.000 2.893 96 R HA 0.185 4.474 4.340 -0.085 0.000 0.243 96 R C 0.337 176.487 176.300 -0.249 0.000 1.481 96 R CA -0.179 55.820 56.100 -0.168 0.000 1.250 96 R CB -0.597 29.590 30.300 -0.189 0.000 1.213 96 R HN 0.530 nan 8.270 nan 0.000 0.609 97 T N -0.577 113.867 114.554 -0.182 0.000 2.884 97 T HA 0.260 4.559 4.350 -0.085 0.000 0.298 97 T C 0.261 174.831 174.700 -0.217 0.000 0.998 97 T CA -0.444 61.580 62.100 -0.127 0.000 1.124 97 T CB 0.545 69.385 68.868 -0.046 0.000 0.931 97 T HN 0.133 nan 8.240 nan 0.000 0.531 98 F N 1.161 121.059 119.950 -0.087 0.000 2.382 98 F HA 0.536 5.010 4.527 -0.087 0.000 0.331 98 F C 1.591 177.370 175.800 -0.034 0.000 1.121 98 F CA -0.253 57.699 58.000 -0.080 0.000 1.183 98 F CB 0.557 39.483 39.000 -0.124 0.000 1.207 98 F HN 0.916 nan 8.300 nan 0.000 0.555 99 G N 0.396 109.310 108.800 0.190 0.000 2.667 99 G HA2 0.331 4.240 3.960 -0.085 0.000 0.250 99 G HA3 0.331 4.240 3.960 -0.085 0.000 0.250 99 G C 0.995 176.050 174.900 0.258 0.000 1.212 99 G CA -0.242 44.949 45.100 0.153 0.000 0.874 99 G HN 0.939 nan 8.290 nan 0.000 0.561 100 G N -1.236 107.660 108.800 0.161 0.000 2.650 100 G HA2 0.480 4.389 3.960 -0.085 0.000 0.214 100 G HA3 0.480 4.389 3.960 -0.085 0.000 0.214 100 G C 0.970 175.964 174.900 0.157 0.000 1.136 100 G CA 0.926 46.116 45.100 0.149 0.000 0.789 100 G HN 1.975 nan 8.290 nan 0.000 0.536 101 G N -1.870 106.965 108.800 0.058 0.000 2.663 101 G HA2 0.188 4.097 3.960 -0.085 0.000 0.686 101 G HA3 0.188 4.097 3.960 -0.085 0.000 0.686 101 G C -0.637 174.105 174.900 -0.264 0.000 1.246 101 G CA -0.396 44.474 45.100 -0.385 0.000 0.795 101 G HN 0.644 nan 8.290 nan 0.000 0.627 102 T N 1.449 115.834 114.554 -0.281 0.000 2.906 102 T HA 0.518 4.817 4.350 -0.085 0.000 0.302 102 T C 0.022 174.713 174.700 -0.015 0.000 1.002 102 T CA -0.599 61.444 62.100 -0.095 0.000 0.988 102 T CB 1.567 70.452 68.868 0.028 0.000 0.972 102 T HN 0.697 nan 8.240 nan 0.000 0.447 103 K N 4.590 125.013 120.400 0.038 0.000 2.234 103 K HA 0.485 4.753 4.320 -0.085 0.000 0.277 103 K C -0.480 176.246 176.600 0.211 0.000 1.038 103 K CA -0.639 55.734 56.287 0.145 0.000 0.888 103 K CB 0.568 33.203 32.500 0.225 0.000 1.091 103 K HN 0.533 nan 8.250 nan 0.000 0.467 104 L N 3.380 124.734 121.223 0.219 0.000 2.350 104 L HA 0.289 4.578 4.340 -0.085 0.000 0.275 104 L C 0.243 177.222 176.870 0.182 0.000 1.099 104 L CA -0.219 54.745 54.840 0.206 0.000 0.808 104 L CB 1.165 43.368 42.059 0.240 0.000 1.149 104 L HN 0.698 nan 8.230 nan 0.000 0.442 105 E N 3.188 123.491 120.200 0.171 0.000 2.165 105 E HA 0.293 4.592 4.350 -0.085 0.000 0.266 105 E C -0.936 175.747 176.600 0.138 0.000 0.889 105 E CA -0.888 55.617 56.400 0.174 0.000 0.756 105 E CB 1.465 31.296 29.700 0.219 0.000 1.131 105 E HN 0.350 nan 8.360 nan 0.000 0.411 106 I N 4.425 125.047 120.570 0.088 0.000 2.421 106 I HA 0.052 4.171 4.170 -0.085 0.000 0.291 106 I C 0.613 176.715 176.117 -0.026 0.000 1.089 106 I CA 0.041 61.353 61.300 0.020 0.000 1.354 106 I CB -0.184 37.798 38.000 -0.030 0.000 1.413 106 I HN 0.508 nan 8.210 nan 0.000 0.513 107 N N 7.900 126.605 118.700 0.008 0.000 2.520 107 N HA 0.291 4.980 4.740 -0.085 0.000 0.273 107 N C -0.112 175.299 175.510 -0.165 0.000 1.155 107 N CA -0.155 52.898 53.050 0.005 0.000 0.967 107 N CB 1.195 39.740 38.487 0.096 0.000 1.092 107 N HN 0.658 nan 8.380 nan 0.000 0.457 108 R N 0.986 121.262 120.500 -0.373 0.000 2.870 108 R HA 0.672 4.961 4.340 -0.085 0.000 0.262 108 R C -1.164 175.054 176.300 -0.138 0.000 1.112 108 R CA -0.963 54.953 56.100 -0.308 0.000 0.976 108 R CB 0.200 30.251 30.300 -0.415 0.000 1.261 108 R HN 0.318 nan 8.270 nan 0.000 0.453 109 A N 0.792 123.580 122.820 -0.054 0.000 2.425 109 A HA 0.259 4.528 4.320 -0.085 0.000 0.242 109 A C -0.736 176.956 177.584 0.180 0.000 1.077 109 A CA -0.200 51.878 52.037 0.068 0.000 0.781 109 A CB -0.146 18.881 19.000 0.044 0.000 1.020 109 A HN 0.625 nan 8.150 nan 0.000 0.494 110 D N 0.381 120.922 120.400 0.236 0.000 2.382 110 D HA 0.497 5.086 4.640 -0.085 0.000 0.245 110 D C 0.004 176.458 176.300 0.255 0.000 1.120 110 D CA 1.210 55.398 54.000 0.313 0.000 0.890 110 D CB 1.128 42.071 40.800 0.239 0.000 1.201 110 D HN 0.744 nan 8.370 nan 0.000 0.433 111 A N 1.201 124.211 122.820 0.317 0.000 2.381 111 A HA 0.696 4.965 4.320 -0.085 0.000 0.299 111 A C -0.522 177.182 177.584 0.200 0.000 1.049 111 A CA -0.777 51.395 52.037 0.224 0.000 0.715 111 A CB 1.379 20.496 19.000 0.195 0.000 1.222 111 A HN 0.552 nan 8.150 nan 0.000 0.428 112 A N 4.082 126.974 122.820 0.120 0.000 2.401 112 A HA 0.695 4.964 4.320 -0.085 0.000 0.259 112 A C -2.164 175.429 177.584 0.014 0.000 1.103 112 A CA -1.260 50.796 52.037 0.031 0.000 0.789 112 A CB -0.373 18.653 19.000 0.042 0.000 1.035 112 A HN 0.609 nan 8.150 nan 0.000 0.491 113 P HA 0.149 nan 4.420 nan 0.000 0.271 113 P C -0.452 176.851 177.300 0.004 0.000 1.218 113 P CA 0.138 63.232 63.100 -0.010 0.000 0.780 113 P CB 0.493 32.043 31.700 -0.251 0.000 0.901 114 T N 2.302 116.892 114.554 0.059 0.000 2.762 114 T HA 0.267 4.566 4.350 -0.085 0.000 0.303 114 T C 0.291 175.021 174.700 0.051 0.000 0.977 114 T CA -0.323 61.805 62.100 0.046 0.000 0.961 114 T CB 0.073 68.978 68.868 0.063 0.000 0.944 114 T HN 0.084 nan 8.240 nan 0.000 0.481 115 V N 4.216 124.133 119.914 0.005 0.000 2.509 115 V HA 0.654 4.723 4.120 -0.085 0.000 0.284 115 V C 0.304 176.392 176.094 -0.010 0.000 1.047 115 V CA -0.663 61.630 62.300 -0.012 0.000 0.952 115 V CB 1.352 33.127 31.823 -0.080 0.000 0.988 115 V HN 1.014 nan 8.190 nan 0.000 0.469 116 S N 4.944 120.651 115.700 0.011 0.000 2.619 116 S HA 0.694 5.113 4.470 -0.085 0.000 0.280 116 S C -1.016 173.451 174.600 -0.221 0.000 1.150 116 S CA -0.611 57.527 58.200 -0.103 0.000 0.978 116 S CB 1.558 64.742 63.200 -0.027 0.000 1.041 116 S HN 0.640 nan 8.310 nan 0.000 0.485 117 I N 2.917 123.276 120.570 -0.352 0.000 2.498 117 I HA 0.711 4.830 4.170 -0.085 0.000 0.301 117 I C -1.685 174.088 176.117 -0.575 0.000 0.984 117 I CA -1.180 59.975 61.300 -0.241 0.000 1.204 117 I CB 0.910 38.925 38.000 0.025 0.000 1.362 117 I HN 0.736 nan 8.210 nan 0.000 0.471 118 F N 6.639 126.534 119.950 -0.092 0.000 2.539 118 F HA 0.499 4.975 4.527 -0.086 0.000 0.318 118 F C -2.285 173.306 175.800 -0.350 0.000 1.135 118 F CA -2.178 55.682 58.000 -0.234 0.000 0.915 118 F CB 1.400 40.273 39.000 -0.212 0.000 1.176 118 F HN 0.262 nan 8.300 nan 0.000 0.440 119 P HA 0.194 nan 4.420 nan 0.000 0.271 119 P C -2.582 174.564 177.300 -0.256 0.000 1.218 119 P CA -1.254 61.501 63.100 -0.576 0.000 0.780 119 P CB 0.055 31.358 31.700 -0.663 0.000 0.901 120 P HA 0.009 nan 4.420 nan 0.000 0.262 120 P C 0.185 177.361 177.300 -0.207 0.000 1.199 120 P CA 0.457 63.343 63.100 -0.358 0.000 0.763 120 P CB 0.186 31.454 31.700 -0.721 0.000 0.790 121 S N 2.157 117.775 115.700 -0.138 0.000 2.572 121 S HA 0.049 4.468 4.470 -0.085 0.000 0.279 121 S C 1.696 176.266 174.600 -0.050 0.000 1.341 121 S CA 0.159 58.313 58.200 -0.076 0.000 1.043 121 S CB 0.179 63.340 63.200 -0.066 0.000 0.887 121 S HN 0.534 nan 8.310 nan 0.000 0.516 122 S N 2.520 118.210 115.700 -0.017 0.000 2.382 122 S HA -0.137 4.282 4.470 -0.085 0.000 0.228 122 S C 1.377 175.975 174.600 -0.004 0.000 1.027 122 S CA 1.181 59.384 58.200 0.006 0.000 0.991 122 S CB -0.480 62.730 63.200 0.016 0.000 0.823 122 S HN 0.890 nan 8.310 nan 0.000 0.469 123 E N 0.911 121.103 120.200 -0.014 0.000 2.494 123 E HA 0.006 4.304 4.350 -0.085 0.000 0.193 123 E C 1.625 178.210 176.600 -0.025 0.000 1.074 123 E CA 0.248 56.638 56.400 -0.016 0.000 0.867 123 E CB -0.207 29.484 29.700 -0.016 0.000 0.924 123 E HN 0.779 nan 8.360 nan 0.000 0.502 124 Q N 0.124 119.902 119.800 -0.036 0.000 2.423 124 Q HA 0.101 4.390 4.340 -0.085 0.000 0.231 124 Q C 1.704 177.680 176.000 -0.039 0.000 0.894 124 Q CA -0.071 55.704 55.803 -0.048 0.000 0.938 124 Q CB 0.313 29.004 28.738 -0.078 0.000 1.079 124 Q HN 0.213 nan 8.270 nan 0.000 0.552 125 L N 0.372 121.579 121.223 -0.026 0.000 2.376 125 L HA -0.051 4.237 4.340 -0.085 0.000 0.219 125 L C 2.062 178.939 176.870 0.011 0.000 1.133 125 L CA 1.290 56.132 54.840 0.003 0.000 0.816 125 L CB -0.116 41.970 42.059 0.044 0.000 0.933 125 L HN 0.146 nan 8.230 nan 0.000 0.449 126 T N -1.512 113.044 114.554 0.003 0.000 2.904 126 T HA -0.073 4.226 4.350 -0.085 0.000 0.267 126 T C 2.185 176.884 174.700 -0.001 0.000 1.059 126 T CA 1.249 63.351 62.100 0.004 0.000 1.137 126 T CB -0.276 68.593 68.868 0.001 0.000 0.879 126 T HN 0.531 nan 8.240 nan 0.000 0.467 127 S N 0.269 115.964 115.700 -0.008 0.000 2.461 127 S HA 0.402 4.821 4.470 -0.085 0.000 0.228 127 S C 1.752 176.347 174.600 -0.008 0.000 1.005 127 S CA 1.079 59.272 58.200 -0.011 0.000 0.942 127 S CB -0.294 62.895 63.200 -0.018 0.000 0.776 127 S HN 0.724 nan 8.310 nan 0.000 0.514 128 G N -1.148 107.649 108.800 -0.005 0.000 2.143 128 G HA2 0.290 4.199 3.960 -0.085 0.000 0.175 128 G HA3 0.290 4.199 3.960 -0.085 0.000 0.175 128 G C 0.262 175.160 174.900 -0.004 0.000 1.004 128 G CA -0.022 45.078 45.100 0.000 0.000 0.671 128 G HN 1.450 nan 8.290 nan 0.000 0.512 129 G N -1.220 107.569 108.800 -0.019 0.000 2.642 129 G HA2 0.965 4.874 3.960 -0.085 0.000 0.293 129 G HA3 0.965 4.874 3.960 -0.085 0.000 0.293 129 G C -0.738 174.118 174.900 -0.073 0.000 1.341 129 G CA -0.016 45.061 45.100 -0.037 0.000 0.916 129 G HN 1.728 nan 8.290 nan 0.000 0.474 130 A N 0.305 123.057 122.820 -0.114 0.000 2.476 130 A HA 0.721 4.990 4.320 -0.085 0.000 0.280 130 A C -0.468 176.952 177.584 -0.273 0.000 1.081 130 A CA -0.436 51.454 52.037 -0.245 0.000 0.753 130 A CB 1.262 20.065 19.000 -0.328 0.000 1.248 130 A HN 0.838 nan 8.150 nan 0.000 0.424 131 S N 1.224 116.762 115.700 -0.269 0.000 2.433 131 S HA 0.503 4.922 4.470 -0.085 0.000 0.310 131 S C -0.110 174.329 174.600 -0.269 0.000 1.097 131 S CA -0.480 57.573 58.200 -0.246 0.000 1.103 131 S CB 1.336 64.433 63.200 -0.172 0.000 0.992 131 S HN 0.659 nan 8.310 nan 0.000 0.469 132 V N 4.179 123.916 119.914 -0.295 0.000 2.348 132 V HA 0.367 4.435 4.120 -0.085 0.000 0.270 132 V C 0.193 176.271 176.094 -0.026 0.000 1.037 132 V CA -0.609 61.597 62.300 -0.158 0.000 0.872 132 V CB 1.004 32.734 31.823 -0.156 0.000 1.002 132 V HN 0.632 nan 8.190 nan 0.000 0.464 133 V N 6.035 125.983 119.914 0.057 0.000 2.483 133 V HA 0.627 4.696 4.120 -0.085 0.000 0.295 133 V C -0.411 175.735 176.094 0.086 0.000 1.035 133 V CA -0.243 62.063 62.300 0.010 0.000 0.896 133 V CB 1.617 33.294 31.823 -0.243 0.000 0.986 133 V HN 1.039 nan 8.190 nan 0.000 0.447 134 c N 7.616 126.246 118.600 0.051 0.000 2.397 134 c HA 0.687 5.206 4.570 -0.085 0.000 0.325 134 c C -0.925 173.130 174.090 -0.058 0.000 1.201 134 c CA -0.867 55.455 56.329 -0.013 0.000 1.377 134 c CB 0.185 42.663 42.510 -0.052 0.000 2.038 134 c HN 0.758 nan 8.230 nan 0.000 0.457 135 F N 6.225 126.288 119.950 0.189 0.000 2.410 135 F HA 0.581 5.057 4.527 -0.085 0.000 0.349 135 F C 0.323 176.160 175.800 0.062 0.000 1.117 135 F CA -0.937 57.140 58.000 0.128 0.000 1.104 135 F CB 1.014 40.125 39.000 0.185 0.000 1.122 135 F HN 0.340 nan 8.300 nan 0.000 0.483 136 L N 4.761 126.129 121.223 0.242 0.000 2.337 136 L HA 0.463 4.752 4.340 -0.085 0.000 0.269 136 L C -0.692 176.355 176.870 0.296 0.000 1.018 136 L CA -0.684 54.242 54.840 0.143 0.000 0.876 136 L CB 0.537 42.555 42.059 -0.069 0.000 1.236 136 L HN 0.458 nan 8.230 nan 0.000 0.436 137 N N 2.947 121.792 118.700 0.243 0.000 2.456 137 N HA 0.312 5.001 4.740 -0.085 0.000 0.296 137 N C -0.066 175.581 175.510 0.229 0.000 1.102 137 N CA -0.548 52.624 53.050 0.204 0.000 0.924 137 N CB 0.997 39.543 38.487 0.099 0.000 1.186 137 N HN 0.407 nan 8.380 nan 0.000 0.492 138 N N 0.398 119.179 118.700 0.135 0.000 2.681 138 N HA -0.204 4.485 4.740 -0.085 0.000 0.259 138 N C -1.146 174.470 175.510 0.178 0.000 1.066 138 N CA 0.698 53.800 53.050 0.085 0.000 0.717 138 N CB -1.512 37.013 38.487 0.063 0.000 0.885 138 N HN 0.501 nan 8.380 nan 0.000 0.547 139 F N -1.345 118.675 119.950 0.116 0.000 2.579 139 F HA 0.825 5.302 4.527 -0.083 0.000 0.324 139 F C -0.591 175.419 175.800 0.351 0.000 1.058 139 F CA -1.344 56.720 58.000 0.108 0.000 0.944 139 F CB 1.457 40.380 39.000 -0.128 0.000 1.245 139 F HN 0.025 nan 8.300 nan 0.000 0.477 140 Y N 2.679 123.229 120.300 0.417 0.000 2.482 140 Y HA 0.531 5.032 4.550 -0.081 0.000 0.334 140 Y C -2.939 173.275 175.900 0.524 0.000 1.091 140 Y CA -2.166 56.196 58.100 0.436 0.000 1.027 140 Y CB 2.527 41.137 38.460 0.249 0.000 1.306 140 Y HN 0.535 nan 8.280 nan 0.000 0.446 141 P HA 0.186 nan 4.420 nan 0.000 0.293 141 P C -0.110 177.182 177.300 -0.013 0.000 1.304 141 P CA -0.206 62.477 63.100 -0.695 0.000 0.767 141 P CB 1.384 32.699 31.700 -0.642 0.000 1.247 142 K N -0.809 119.411 120.400 -0.301 0.000 2.211 142 K HA -0.056 4.213 4.320 -0.085 0.000 0.203 142 K C 0.022 176.669 176.600 0.077 0.000 1.050 142 K CA 0.750 56.825 56.287 -0.352 0.000 0.945 142 K CB -0.305 31.619 32.500 -0.960 0.000 0.732 142 K HN 0.375 nan 8.250 nan 0.000 0.451 143 D N 1.477 121.859 120.400 -0.030 0.000 2.368 143 D HA 0.009 4.598 4.640 -0.085 0.000 0.268 143 D C -0.591 175.792 176.300 0.138 0.000 1.298 143 D CA 0.720 54.720 54.000 -0.000 0.000 0.938 143 D CB 0.251 40.989 40.800 -0.104 0.000 1.101 143 D HN 0.204 nan 8.370 nan 0.000 0.509 144 I N 2.331 123.051 120.570 0.251 0.000 2.619 144 I HA 0.192 4.311 4.170 -0.085 0.000 0.292 144 I C -0.842 175.366 176.117 0.152 0.000 1.100 144 I CA -0.756 60.652 61.300 0.181 0.000 1.043 144 I CB 2.015 39.980 38.000 -0.059 0.000 1.239 144 I HN 0.091 nan 8.210 nan 0.000 0.420 145 N N 6.254 124.985 118.700 0.052 0.000 2.392 145 N HA 0.555 5.244 4.740 -0.085 0.000 0.283 145 N C -1.797 173.698 175.510 -0.025 0.000 1.003 145 N CA -0.449 52.625 53.050 0.039 0.000 0.892 145 N CB 1.802 40.302 38.487 0.021 0.000 1.193 145 N HN 0.296 nan 8.380 nan 0.000 0.487 146 V N 2.298 122.203 119.914 -0.015 0.000 2.407 146 V HA 0.305 4.374 4.120 -0.085 0.000 0.291 146 V C -0.403 175.669 176.094 -0.036 0.000 1.018 146 V CA -0.801 61.448 62.300 -0.085 0.000 0.842 146 V CB 1.260 33.015 31.823 -0.114 0.000 0.996 146 V HN 0.448 nan 8.190 nan 0.000 0.426 147 K N 3.154 123.499 120.400 -0.092 0.000 2.274 147 K HA 0.503 4.772 4.320 -0.085 0.000 0.262 147 K C -1.148 175.400 176.600 -0.087 0.000 0.961 147 K CA -0.753 55.522 56.287 -0.019 0.000 0.833 147 K CB 2.047 34.540 32.500 -0.012 0.000 1.102 147 K HN 0.674 nan 8.250 nan 0.000 0.436 148 W N 1.853 123.146 121.300 -0.012 0.000 2.376 148 W HA 0.438 5.046 4.660 -0.085 0.000 0.322 148 W C 0.578 177.080 176.519 -0.028 0.000 1.160 148 W CA -0.382 56.958 57.345 -0.007 0.000 1.218 148 W CB 0.960 30.428 29.460 0.013 0.000 1.205 148 W HN 0.314 nan 8.180 nan 0.000 0.559 149 K N 2.920 123.437 120.400 0.195 0.000 2.397 149 K HA 0.734 5.003 4.320 -0.085 0.000 0.253 149 K C -0.667 175.937 176.600 0.007 0.000 0.932 149 K CA -0.792 55.529 56.287 0.057 0.000 0.795 149 K CB 1.589 34.075 32.500 -0.024 0.000 1.159 149 K HN 0.392 nan 8.250 nan 0.000 0.424 150 I N 1.363 121.863 120.570 -0.117 0.000 2.390 150 I HA 0.250 4.369 4.170 -0.085 0.000 0.283 150 I C 0.052 175.944 176.117 -0.376 0.000 1.016 150 I CA -0.463 60.629 61.300 -0.347 0.000 1.151 150 I CB 0.526 38.287 38.000 -0.399 0.000 1.293 150 I HN 0.806 nan 8.210 nan 0.000 0.458 151 D N 4.391 124.575 120.400 -0.359 0.000 2.911 151 D HA -0.167 4.422 4.640 -0.085 0.000 0.227 151 D C 1.311 177.521 176.300 -0.150 0.000 1.164 151 D CA 2.380 56.243 54.000 -0.228 0.000 0.782 151 D CB -1.154 39.540 40.800 -0.177 0.000 1.094 151 D HN 2.232 nan 8.370 nan 0.000 0.425 152 G N -2.256 106.462 108.800 -0.136 0.000 2.175 152 G HA2 -0.106 3.803 3.960 -0.085 0.000 0.244 152 G HA3 -0.106 3.803 3.960 -0.085 0.000 0.244 152 G C 0.633 175.488 174.900 -0.075 0.000 0.982 152 G CA 0.949 45.996 45.100 -0.090 0.000 0.641 152 G HN 1.095 nan 8.290 nan 0.000 0.527 153 S N -0.468 115.176 115.700 -0.094 0.000 2.646 153 S HA 0.775 5.194 4.470 -0.085 0.000 0.273 153 S C 0.188 174.763 174.600 -0.042 0.000 1.168 153 S CA 0.500 58.657 58.200 -0.072 0.000 1.013 153 S CB 0.664 63.805 63.200 -0.098 0.000 1.098 153 S HN 0.662 nan 8.310 nan 0.000 0.544 154 E N 0.109 120.295 120.200 -0.024 0.000 2.102 154 E HA 0.530 4.829 4.350 -0.085 0.000 0.263 154 E C -0.250 176.362 176.600 0.020 0.000 0.894 154 E CA -0.416 55.989 56.400 0.009 0.000 0.746 154 E CB 0.536 30.241 29.700 0.009 0.000 1.129 154 E HN 0.692 nan 8.360 nan 0.000 0.416 155 R N 2.486 123.020 120.500 0.057 0.000 2.202 155 R HA 0.590 4.879 4.340 -0.085 0.000 0.334 155 R C 0.518 176.863 176.300 0.074 0.000 1.036 155 R CA 0.445 56.577 56.100 0.053 0.000 0.878 155 R CB 0.298 30.634 30.300 0.061 0.000 1.067 155 R HN 0.733 nan 8.270 nan 0.000 0.457 156 Q N 1.505 121.329 119.800 0.040 0.000 2.511 156 Q HA 0.136 4.425 4.340 -0.085 0.000 0.236 156 Q C 1.007 177.018 176.000 0.019 0.000 0.893 156 Q CA 0.730 56.559 55.803 0.044 0.000 0.947 156 Q CB -0.082 28.679 28.738 0.038 0.000 1.110 156 Q HN 0.803 nan 8.270 nan 0.000 0.591 157 N N 0.061 118.762 118.700 0.002 0.000 2.518 157 N HA 0.402 5.091 4.740 -0.085 0.000 0.266 157 N C 0.823 176.308 175.510 -0.042 0.000 1.196 157 N CA 1.527 54.571 53.050 -0.010 0.000 0.947 157 N CB 0.789 39.273 38.487 -0.004 0.000 1.098 157 N HN 0.805 nan 8.380 nan 0.000 0.450 158 G N 1.199 109.972 108.800 -0.045 0.000 2.182 158 G HA2 -0.189 3.720 3.960 -0.085 0.000 0.248 158 G HA3 -0.189 3.720 3.960 -0.085 0.000 0.248 158 G C -0.662 174.159 174.900 -0.133 0.000 1.042 158 G CA 0.312 45.364 45.100 -0.079 0.000 0.775 158 G HN 0.537 nan 8.290 nan 0.000 0.501 159 V N 0.733 120.593 119.914 -0.091 0.000 2.409 159 V HA 0.712 4.781 4.120 -0.085 0.000 0.291 159 V C 0.375 176.465 176.094 -0.007 0.000 1.020 159 V CA -0.706 61.538 62.300 -0.093 0.000 0.848 159 V CB 1.839 33.645 31.823 -0.028 0.000 0.990 159 V HN 0.308 nan 8.190 nan 0.000 0.430 160 L N 5.086 126.308 121.223 -0.002 0.000 2.376 160 L HA 0.598 4.887 4.340 -0.085 0.000 0.275 160 L C -0.510 176.396 176.870 0.061 0.000 0.987 160 L CA -0.482 54.382 54.840 0.040 0.000 0.828 160 L CB 2.009 44.081 42.059 0.022 0.000 1.249 160 L HN 0.556 nan 8.230 nan 0.000 0.409 161 N N 1.336 120.087 118.700 0.085 0.000 2.456 161 N HA 0.450 5.139 4.740 -0.085 0.000 0.296 161 N C -0.883 174.665 175.510 0.064 0.000 1.102 161 N CA -0.358 52.699 53.050 0.011 0.000 0.924 161 N CB 2.193 40.647 38.487 -0.054 0.000 1.186 161 N HN 0.366 nan 8.380 nan 0.000 0.492 162 S N 1.459 117.138 115.700 -0.035 0.000 2.775 162 S HA 0.349 4.768 4.470 -0.085 0.000 0.277 162 S C -1.283 173.364 174.600 0.077 0.000 1.156 162 S CA -0.750 57.515 58.200 0.108 0.000 1.081 162 S CB 0.267 63.530 63.200 0.106 0.000 1.054 162 S HN 0.376 nan 8.310 nan 0.000 0.482 163 W N 3.597 124.975 121.300 0.130 0.000 2.313 163 W HA 0.313 4.921 4.660 -0.086 0.000 0.328 163 W C 0.956 177.554 176.519 0.131 0.000 1.197 163 W CA -0.539 56.895 57.345 0.149 0.000 1.235 163 W CB 1.618 31.149 29.460 0.118 0.000 1.158 163 W HN 0.680 nan 8.180 nan 0.000 0.578 164 T N -0.759 114.002 114.554 0.345 0.000 2.902 164 T HA 0.178 4.477 4.350 -0.085 0.000 0.280 164 T C 0.035 174.895 174.700 0.267 0.000 0.992 164 T CA -0.858 61.377 62.100 0.225 0.000 1.015 164 T CB 1.444 70.380 68.868 0.113 0.000 1.044 164 T HN 0.173 nan 8.240 nan 0.000 0.520 165 D N 1.060 121.550 120.400 0.150 0.000 2.368 165 D HA 0.085 4.674 4.640 -0.085 0.000 0.240 165 D C 0.547 176.816 176.300 -0.053 0.000 1.169 165 D CA 0.013 54.072 54.000 0.100 0.000 0.906 165 D CB 0.343 41.174 40.800 0.053 0.000 1.187 165 D HN 0.558 nan 8.370 nan 0.000 0.435 166 Q N 0.597 120.268 119.800 -0.215 0.000 2.304 166 Q HA -0.053 4.236 4.340 -0.085 0.000 0.301 166 Q C -0.360 175.503 176.000 -0.229 0.000 1.063 166 Q CA 0.504 56.035 55.803 -0.454 0.000 0.947 166 Q CB 0.395 28.901 28.738 -0.388 0.000 1.201 166 Q HN 0.333 nan 8.270 nan 0.000 0.389 167 D N 0.323 120.584 120.400 -0.231 0.000 2.443 167 D HA -0.061 4.528 4.640 -0.085 0.000 0.239 167 D C 0.879 177.120 176.300 -0.099 0.000 1.136 167 D CA 0.343 54.264 54.000 -0.132 0.000 0.879 167 D CB 0.859 41.589 40.800 -0.118 0.000 1.195 167 D HN 0.445 nan 8.370 nan 0.000 0.443 168 S N 2.022 117.684 115.700 -0.063 0.000 2.419 168 S HA -0.161 4.258 4.470 -0.085 0.000 0.233 168 S C 1.923 176.500 174.600 -0.039 0.000 1.016 168 S CA 1.883 60.059 58.200 -0.041 0.000 0.974 168 S CB -0.165 63.020 63.200 -0.026 0.000 0.786 168 S HN 0.511 nan 8.310 nan 0.000 0.492 169 K N 1.187 121.560 120.400 -0.046 0.000 2.161 169 K HA 0.112 4.381 4.320 -0.085 0.000 0.205 169 K C 1.390 177.960 176.600 -0.051 0.000 1.035 169 K CA 1.097 57.360 56.287 -0.039 0.000 0.970 169 K CB -0.908 31.573 32.500 -0.032 0.000 0.866 169 K HN 0.699 nan 8.250 nan 0.000 0.461 170 D N -1.015 119.347 120.400 -0.065 0.000 2.395 170 D HA 0.131 4.720 4.640 -0.085 0.000 0.213 170 D C -0.134 176.097 176.300 -0.116 0.000 1.110 170 D CA 0.702 54.657 54.000 -0.074 0.000 0.835 170 D CB 0.229 40.998 40.800 -0.052 0.000 0.965 170 D HN 0.163 nan 8.370 nan 0.000 0.505 171 S N -0.559 115.056 115.700 -0.142 0.000 3.521 171 S HA -0.174 4.245 4.470 -0.085 0.000 0.328 171 S C 0.473 174.917 174.600 -0.260 0.000 1.165 171 S CA 1.070 59.145 58.200 -0.209 0.000 0.941 171 S CB -2.642 60.426 63.200 -0.219 0.000 0.951 171 S HN 0.817 nan 8.310 nan 0.000 0.539 172 T N -1.146 113.282 114.554 -0.210 0.000 2.929 172 T HA 0.718 5.017 4.350 -0.085 0.000 0.284 172 T C -0.189 174.316 174.700 -0.325 0.000 1.014 172 T CA -0.697 61.305 62.100 -0.163 0.000 1.051 172 T CB 0.991 69.823 68.868 -0.060 0.000 1.028 172 T HN 0.169 nan 8.240 nan 0.000 0.485 173 Y N 0.203 120.329 120.300 -0.290 0.000 2.403 173 Y HA 0.595 5.094 4.550 -0.084 0.000 0.323 173 Y C 0.838 176.350 175.900 -0.646 0.000 1.226 173 Y CA -0.462 57.352 58.100 -0.477 0.000 1.235 173 Y CB 1.921 39.999 38.460 -0.636 0.000 1.248 173 Y HN 0.746 nan 8.280 nan 0.000 0.489 174 S N 2.264 117.894 115.700 -0.118 0.000 2.536 174 S HA 0.734 5.152 4.470 -0.085 0.000 0.271 174 S C -1.230 173.459 174.600 0.149 0.000 1.134 174 S CA -0.915 57.322 58.200 0.060 0.000 0.897 174 S CB 1.587 64.809 63.200 0.036 0.000 1.094 174 S HN 0.592 nan 8.310 nan 0.000 0.473 175 M N 0.388 120.110 119.600 0.204 0.000 2.520 175 M HA 0.806 5.235 4.480 -0.085 0.000 0.283 175 M C -0.962 175.383 176.300 0.075 0.000 1.237 175 M CA -0.598 54.693 55.300 -0.014 0.000 0.885 175 M CB 2.010 34.310 32.600 -0.500 0.000 1.727 175 M HN 0.399 nan 8.290 nan 0.000 0.468 176 S N 0.665 116.407 115.700 0.071 0.000 2.478 176 S HA 0.762 5.181 4.470 -0.085 0.000 0.312 176 S C -0.752 173.882 174.600 0.056 0.000 1.094 176 S CA -0.577 57.734 58.200 0.186 0.000 1.081 176 S CB 1.518 64.924 63.200 0.342 0.000 1.007 176 S HN 0.860 nan 8.310 nan 0.000 0.475 177 S N 2.499 118.254 115.700 0.093 0.000 2.433 177 S HA 0.614 5.032 4.470 -0.085 0.000 0.310 177 S C -0.653 174.137 174.600 0.315 0.000 1.097 177 S CA -0.393 57.932 58.200 0.208 0.000 1.103 177 S CB 0.416 63.784 63.200 0.281 0.000 0.992 177 S HN 0.809 nan 8.310 nan 0.000 0.469 178 T N 5.461 120.098 114.554 0.138 0.000 2.786 178 T HA 0.379 4.678 4.350 -0.085 0.000 0.283 178 T C -0.822 173.715 174.700 -0.273 0.000 0.992 178 T CA -0.435 61.646 62.100 -0.032 0.000 0.954 178 T CB 1.040 69.879 68.868 -0.049 0.000 0.934 178 T HN 0.493 nan 8.240 nan 0.000 0.440 179 L N 4.634 125.483 121.223 -0.623 0.000 2.270 179 L HA 0.449 4.738 4.340 -0.085 0.000 0.286 179 L C -0.132 176.488 176.870 -0.417 0.000 1.059 179 L CA 0.151 54.530 54.840 -0.767 0.000 0.839 179 L CB 0.248 41.466 42.059 -1.401 0.000 1.221 179 L HN 0.571 nan 8.230 nan 0.000 0.431 180 T N 6.892 121.286 114.554 -0.267 0.000 2.743 180 T HA 0.692 4.991 4.350 -0.085 0.000 0.292 180 T C -0.463 174.161 174.700 -0.126 0.000 0.972 180 T CA -0.312 61.684 62.100 -0.173 0.000 0.967 180 T CB 0.566 69.363 68.868 -0.118 0.000 0.926 180 T HN 0.476 nan 8.240 nan 0.000 0.459 181 L N 0.175 121.337 121.223 -0.103 0.000 2.502 181 L HA 0.808 5.097 4.340 -0.085 0.000 0.253 181 L C 0.299 177.159 176.870 -0.017 0.000 1.070 181 L CA -1.352 53.465 54.840 -0.039 0.000 0.871 181 L CB 0.325 42.386 42.059 0.003 0.000 1.487 181 L HN 0.505 nan 8.230 nan 0.000 0.408 182 T N -3.442 111.124 114.554 0.021 0.000 2.898 182 T HA 0.465 4.764 4.350 -0.085 0.000 0.301 182 T C 1.068 175.811 174.700 0.073 0.000 1.049 182 T CA 0.114 62.232 62.100 0.031 0.000 1.095 182 T CB 0.917 69.804 68.868 0.032 0.000 0.976 182 T HN 1.048 nan 8.240 nan 0.000 0.539 183 K N 0.479 120.919 120.400 0.067 0.000 2.442 183 K HA -0.086 4.183 4.320 -0.085 0.000 0.198 183 K C 1.716 178.397 176.600 0.135 0.000 1.042 183 K CA 1.450 57.812 56.287 0.125 0.000 0.958 183 K CB -0.942 31.608 32.500 0.084 0.000 0.766 183 K HN 0.835 nan 8.250 nan 0.000 0.474 184 D N 0.035 120.487 120.400 0.085 0.000 2.162 184 D HA -0.101 4.488 4.640 -0.085 0.000 0.205 184 D C 1.952 178.286 176.300 0.058 0.000 0.964 184 D CA 1.133 55.165 54.000 0.054 0.000 0.847 184 D CB 0.237 41.055 40.800 0.031 0.000 0.988 184 D HN 0.538 nan 8.370 nan 0.000 0.480 185 E N -0.470 119.788 120.200 0.097 0.000 2.072 185 E HA -0.208 4.091 4.350 -0.085 0.000 0.191 185 E C 2.028 178.772 176.600 0.240 0.000 0.985 185 E CA 0.884 57.368 56.400 0.140 0.000 0.801 185 E CB -0.476 29.321 29.700 0.162 0.000 0.750 185 E HN 0.309 nan 8.360 nan 0.000 0.452 186 Y N 0.527 120.904 120.300 0.130 0.000 2.242 186 Y HA -0.105 4.394 4.550 -0.085 0.000 0.291 186 Y C 2.209 178.218 175.900 0.182 0.000 1.137 186 Y CA 2.475 60.684 58.100 0.180 0.000 1.181 186 Y CB -0.637 37.841 38.460 0.031 0.000 0.989 186 Y HN 0.188 nan 8.280 nan 0.000 0.527 187 E N 0.715 120.899 120.200 -0.026 0.000 2.208 187 E HA -0.108 4.191 4.350 -0.085 0.000 0.193 187 E C 2.120 178.645 176.600 -0.125 0.000 0.988 187 E CA 1.267 57.592 56.400 -0.125 0.000 0.828 187 E CB -0.630 29.053 29.700 -0.028 0.000 0.763 187 E HN 0.648 nan 8.360 nan 0.000 0.478 188 R N -1.047 119.376 120.500 -0.129 0.000 2.148 188 R HA 0.098 4.386 4.340 -0.085 0.000 0.223 188 R C 0.366 176.457 176.300 -0.350 0.000 1.088 188 R CA 0.777 56.724 56.100 -0.256 0.000 0.985 188 R CB -0.034 30.058 30.300 -0.346 0.000 0.880 188 R HN 0.558 nan 8.270 nan 0.000 0.451 189 H N -1.792 117.251 119.070 -0.044 0.000 2.567 189 H HA 0.174 4.679 4.556 -0.085 0.000 0.345 189 H C 0.404 175.636 175.328 -0.159 0.000 1.169 189 H CA -0.769 55.205 56.048 -0.124 0.000 1.227 189 H CB 1.682 31.332 29.762 -0.187 0.000 1.607 189 H HN -0.133 nan 8.280 nan 0.000 0.534 190 N N -0.355 118.281 118.700 -0.105 0.000 2.646 190 N HA -0.012 4.677 4.740 -0.085 0.000 0.214 190 N C -0.092 175.282 175.510 -0.226 0.000 1.042 190 N CA 0.246 53.230 53.050 -0.110 0.000 0.925 190 N CB 0.622 39.065 38.487 -0.074 0.000 1.383 190 N HN 0.358 nan 8.380 nan 0.000 0.439 191 S N -0.197 115.276 115.700 -0.378 0.000 2.475 191 S HA 0.405 4.824 4.470 -0.085 0.000 0.281 191 S C -1.566 172.634 174.600 -0.668 0.000 1.198 191 S CA -0.420 57.545 58.200 -0.392 0.000 1.063 191 S CB -0.139 62.916 63.200 -0.242 0.000 0.972 191 S HN 0.231 nan 8.310 nan 0.000 0.486 192 Y N 2.530 122.603 120.300 -0.379 0.000 2.326 192 Y HA 0.371 4.870 4.550 -0.085 0.000 0.329 192 Y C 0.384 176.188 175.900 -0.160 0.000 0.973 192 Y CA -0.739 57.215 58.100 -0.244 0.000 1.162 192 Y CB 2.126 40.381 38.460 -0.342 0.000 1.147 192 Y HN 0.462 nan 8.280 nan 0.000 0.456 193 T N 2.482 117.080 114.554 0.074 0.000 2.807 193 T HA 0.282 4.581 4.350 -0.085 0.000 0.279 193 T C -1.083 173.463 174.700 -0.257 0.000 0.993 193 T CA -0.523 61.539 62.100 -0.063 0.000 0.970 193 T CB 1.124 69.942 68.868 -0.084 0.000 0.950 193 T HN 0.714 nan 8.240 nan 0.000 0.441 194 c N 3.972 122.333 118.600 -0.399 0.000 2.251 194 c HA 0.548 5.067 4.570 -0.085 0.000 0.323 194 c C 0.133 173.978 174.090 -0.409 0.000 1.241 194 c CA -0.478 55.434 56.329 -0.694 0.000 1.601 194 c CB -1.037 41.066 42.510 -0.679 0.000 2.251 194 c HN 0.990 nan 8.230 nan 0.000 0.488 195 E N 3.635 123.603 120.200 -0.386 0.000 2.155 195 E HA 0.650 4.949 4.350 -0.085 0.000 0.264 195 E C -0.744 175.729 176.600 -0.212 0.000 0.886 195 E CA -0.207 56.055 56.400 -0.231 0.000 0.752 195 E CB 1.425 31.027 29.700 -0.163 0.000 1.133 195 E HN 0.855 nan 8.360 nan 0.000 0.414 196 A N 3.632 126.347 122.820 -0.174 0.000 2.291 196 A HA 0.490 4.759 4.320 -0.085 0.000 0.311 196 A C -0.539 176.983 177.584 -0.104 0.000 1.224 196 A CA -0.628 51.310 52.037 -0.165 0.000 0.821 196 A CB 1.209 20.085 19.000 -0.208 0.000 1.172 196 A HN 0.541 nan 8.150 nan 0.000 0.494 197 T N 2.805 117.317 114.554 -0.070 0.000 2.794 197 T HA 0.558 4.857 4.350 -0.085 0.000 0.280 197 T C -0.396 174.329 174.700 0.043 0.000 0.987 197 T CA -0.153 61.937 62.100 -0.018 0.000 0.993 197 T CB 0.706 69.563 68.868 -0.019 0.000 0.939 197 T HN 0.731 nan 8.240 nan 0.000 0.449 198 H N 1.292 120.318 119.070 -0.074 0.000 2.949 198 H HA 0.304 4.809 4.556 -0.086 0.000 0.356 198 H C 0.620 175.933 175.328 -0.025 0.000 1.212 198 H CA -0.831 55.181 56.048 -0.059 0.000 1.136 198 H CB 2.056 31.776 29.762 -0.070 0.000 1.869 198 H HN 0.668 nan 8.280 nan 0.000 0.556 199 K N -0.370 119.805 120.400 -0.376 0.000 2.366 199 K HA -0.047 4.222 4.320 -0.085 0.000 0.198 199 K C 1.217 177.781 176.600 -0.059 0.000 1.044 199 K CA 1.496 57.665 56.287 -0.196 0.000 0.973 199 K CB -0.008 32.353 32.500 -0.232 0.000 0.767 199 K HN 0.485 nan 8.250 nan 0.000 0.475 200 T N -2.117 112.468 114.554 0.053 0.000 2.915 200 T HA -0.042 4.257 4.350 -0.085 0.000 0.269 200 T C 0.956 175.708 174.700 0.086 0.000 1.071 200 T CA 0.582 62.763 62.100 0.135 0.000 1.132 200 T CB 0.030 69.057 68.868 0.265 0.000 0.878 200 T HN 0.151 nan 8.240 nan 0.000 0.479 201 S N -0.217 115.527 115.700 0.073 0.000 2.564 201 S HA 0.505 4.924 4.470 -0.085 0.000 0.274 201 S C 1.025 175.637 174.600 0.020 0.000 1.124 201 S CA -0.146 58.079 58.200 0.041 0.000 0.869 201 S CB 1.877 65.100 63.200 0.038 0.000 1.105 201 S HN 0.432 nan 8.310 nan 0.000 0.472 202 T N 0.431 114.991 114.554 0.009 0.000 2.937 202 T HA 0.290 4.589 4.350 -0.085 0.000 0.260 202 T C 0.996 175.693 174.700 -0.004 0.000 1.051 202 T CA 0.821 62.921 62.100 0.000 0.000 1.141 202 T CB -0.639 68.228 68.868 -0.001 0.000 0.879 202 T HN 0.804 nan 8.240 nan 0.000 0.459 203 S N 4.048 119.746 115.700 -0.004 0.000 2.475 203 S HA 0.630 5.049 4.470 -0.085 0.000 0.281 203 S C -2.210 172.381 174.600 -0.015 0.000 1.198 203 S CA -1.927 56.266 58.200 -0.011 0.000 1.063 203 S CB -0.046 63.148 63.200 -0.011 0.000 0.972 203 S HN 0.271 nan 8.310 nan 0.000 0.486 204 P HA 0.243 nan 4.420 nan 0.000 0.271 204 P C -0.680 176.590 177.300 -0.050 0.000 1.218 204 P CA -0.416 62.661 63.100 -0.039 0.000 0.780 204 P CB 0.498 32.167 31.700 -0.051 0.000 0.901 205 I N 2.733 123.265 120.570 -0.063 0.000 2.421 205 I HA 0.076 4.195 4.170 -0.085 0.000 0.291 205 I C 0.489 176.550 176.117 -0.094 0.000 1.089 205 I CA -0.339 60.919 61.300 -0.070 0.000 1.354 205 I CB 0.014 37.969 38.000 -0.076 0.000 1.413 205 I HN 0.040 nan 8.210 nan 0.000 0.513 206 V N 7.531 127.397 119.914 -0.080 0.000 2.427 206 V HA 0.432 4.501 4.120 -0.085 0.000 0.286 206 V C 0.137 176.179 176.094 -0.087 0.000 1.034 206 V CA -0.668 61.576 62.300 -0.093 0.000 0.893 206 V CB 1.844 33.623 31.823 -0.073 0.000 0.982 206 V HN 0.620 nan 8.190 nan 0.000 0.452 207 K N 3.081 123.416 120.400 -0.108 0.000 2.687 207 K HA 0.560 4.829 4.320 -0.085 0.000 0.249 207 K C -0.647 175.915 176.600 -0.064 0.000 0.994 207 K CA -0.074 56.162 56.287 -0.085 0.000 0.913 207 K CB 1.675 34.114 32.500 -0.102 0.000 1.202 207 K HN 0.916 nan 8.250 nan 0.000 0.460 208 S N 1.995 117.690 115.700 -0.008 0.000 2.667 208 S HA 0.867 5.285 4.470 -0.085 0.000 0.292 208 S C -0.829 173.867 174.600 0.160 0.000 1.126 208 S CA -0.884 57.339 58.200 0.038 0.000 0.881 208 S CB 1.118 64.299 63.200 -0.032 0.000 1.132 208 S HN 0.457 nan 8.310 nan 0.000 0.492 209 F N -0.842 119.149 119.950 0.069 0.000 2.631 209 F HA 0.726 5.202 4.527 -0.085 0.000 0.308 209 F C -1.368 174.515 175.800 0.138 0.000 1.097 209 F CA -1.025 57.024 58.000 0.082 0.000 0.952 209 F CB 1.139 40.184 39.000 0.076 0.000 1.307 209 F HN 0.467 nan 8.300 nan 0.000 0.450 210 N N 2.155 120.970 118.700 0.191 0.000 2.430 210 N HA 0.307 4.996 4.740 -0.085 0.000 0.292 210 N C 0.528 176.224 175.510 0.310 0.000 1.051 210 N CA -0.615 52.498 53.050 0.105 0.000 0.917 210 N CB 2.237 40.763 38.487 0.065 0.000 1.164 210 N HN 0.852 nan 8.380 nan 0.000 0.484 211 R N 2.219 122.865 120.500 0.244 0.000 2.237 211 R HA 0.040 4.329 4.340 -0.085 0.000 0.219 211 R C 0.803 177.189 176.300 0.143 0.000 1.080 211 R CA 1.048 57.310 56.100 0.270 0.000 0.995 211 R CB 0.084 30.441 30.300 0.096 0.000 0.875 211 R HN 0.588 nan 8.270 nan 0.000 0.462 212 N N -0.233 118.525 118.700 0.096 0.000 2.244 212 N HA -0.118 4.571 4.740 -0.085 0.000 0.183 212 N C 0.080 175.629 175.510 0.066 0.000 1.016 212 N CA 0.594 53.679 53.050 0.057 0.000 0.866 212 N CB 0.153 38.659 38.487 0.032 0.000 0.980 212 N HN 0.200 nan 8.380 nan 0.000 0.430 213 E N 0.000 120.254 120.200 0.090 0.000 2.725 213 E HA 0.000 4.299 4.350 -0.085 0.000 0.291 213 E CA 0.000 56.445 56.400 0.076 0.000 0.976 213 E CB 0.000 29.749 29.700 0.081 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440