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 1pto_1_G DATA FIRST_RESID 2 DATA SEQUENCE DPPATVYRYD SRPPEDVFQN GFTAWGNNDN VLEHLTGRSc QVGSSNSAFV DATA SEQUENCE STSSSRRYTE VYLEHRMQEA VEAERAGRGT GHFIGYIYEV RADNNFYGAA DATA SEQUENCE SSYFEYVDTY GDNAGRILAG ALATYQSEYL AHRRIPPENI RRVTRVYHNG DATA SEQUENCE ITGETTTTEY SNARYVSQQT RANPNPYTSR RSVASIVGTL VRMAPVVGAc DATA SEQUENCE MARQAESSEX XXXXXXXXXE AMVLVYYESI AYSF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.321 176.300 0.035 0.000 2.045 2 D CA 0.000 54.016 54.000 0.026 0.000 0.868 2 D CB 0.000 40.807 40.800 0.011 0.000 0.688 3 P HA 0.298 nan 4.420 nan 0.000 0.272 3 P C -2.606 174.672 177.300 -0.037 0.000 1.230 3 P CA -0.800 62.334 63.100 0.058 0.000 0.788 3 P CB 0.038 31.784 31.700 0.076 0.000 0.949 4 P HA 0.133 nan 4.420 nan 0.000 0.274 4 P C -0.242 176.901 177.300 -0.261 0.000 1.237 4 P CA -0.244 62.698 63.100 -0.263 0.000 0.793 4 P CB 1.004 32.378 31.700 -0.545 0.000 0.977 5 A N 1.559 124.238 122.820 -0.235 0.000 2.108 5 A HA 0.247 4.567 4.320 -0.001 0.000 0.206 5 A C 0.696 178.104 177.584 -0.293 0.000 1.212 5 A CA 0.896 52.804 52.037 -0.214 0.000 0.843 5 A CB -0.246 18.676 19.000 -0.129 0.000 0.902 5 A HN 0.587 nan 8.150 nan 0.000 0.477 6 T N 0.015 114.366 114.554 -0.339 0.000 2.893 6 T HA 0.579 4.929 4.350 -0.001 0.000 0.293 6 T C -0.546 173.784 174.700 -0.616 0.000 1.027 6 T CA -0.091 61.747 62.100 -0.436 0.000 0.988 6 T CB 1.775 70.434 68.868 -0.348 0.000 1.043 6 T HN 0.690 nan 8.240 nan 0.000 0.461 7 V N -0.327 119.168 119.914 -0.699 0.000 3.126 7 V HA 0.856 4.975 4.120 -0.001 0.000 0.314 7 V C -1.853 173.757 176.094 -0.806 0.000 1.138 7 V CA -1.181 60.725 62.300 -0.656 0.000 1.034 7 V CB 1.476 33.089 31.823 -0.349 0.000 1.075 7 V HN 0.807 nan 8.190 nan 0.000 0.442 8 Y N 0.368 120.693 120.300 0.041 0.000 2.562 8 Y HA 0.934 5.483 4.550 -0.001 0.000 0.343 8 Y C 0.027 175.990 175.900 0.106 0.000 1.025 8 Y CA -0.949 57.205 58.100 0.091 0.000 1.082 8 Y CB 2.065 40.583 38.460 0.098 0.000 1.264 8 Y HN 0.884 nan 8.280 nan 0.000 0.478 9 R N 1.446 122.127 120.500 0.302 0.000 2.518 9 R HA 0.309 4.648 4.340 -0.001 0.000 0.287 9 R C -2.339 174.148 176.300 0.312 0.000 1.135 9 R CA -0.875 55.328 56.100 0.172 0.000 0.967 9 R CB 0.120 30.352 30.300 -0.113 0.000 1.212 9 R HN 0.628 nan 8.270 nan 0.000 0.422 10 Y N 3.299 123.717 120.300 0.197 0.000 2.309 10 Y HA 0.618 5.168 4.550 -0.001 0.000 0.327 10 Y C -0.826 175.251 175.900 0.296 0.000 1.172 10 Y CA 0.136 58.401 58.100 0.276 0.000 1.280 10 Y CB 1.044 39.679 38.460 0.291 0.000 1.234 10 Y HN 0.702 nan 8.280 nan 0.000 0.512 11 D N 1.929 122.179 120.400 -0.249 0.000 2.655 11 D HA 0.115 4.754 4.640 -0.001 0.000 0.229 11 D C -0.303 175.900 176.300 -0.162 0.000 1.229 11 D CA 0.039 53.998 54.000 -0.067 0.000 0.807 11 D CB 2.268 43.194 40.800 0.211 0.000 1.514 11 D HN 0.582 nan 8.370 nan 0.000 0.444 12 S N 1.320 117.020 115.700 0.000 0.000 2.548 12 S HA 0.177 4.646 4.470 -0.001 0.000 0.215 12 S C 0.750 175.371 174.600 0.035 0.000 0.976 12 S CA -0.177 58.082 58.200 0.098 0.000 0.908 12 S CB 0.264 63.562 63.200 0.163 0.000 0.781 12 S HN 0.280 nan 8.310 nan 0.000 0.519 13 R N 3.111 123.557 120.500 -0.091 0.000 2.340 13 R HA 0.355 4.695 4.340 -0.001 0.000 0.300 13 R C -2.561 173.351 176.300 -0.648 0.000 1.069 13 R CA -1.927 54.024 56.100 -0.247 0.000 0.984 13 R CB 0.457 30.639 30.300 -0.196 0.000 1.003 13 R HN 0.342 nan 8.270 nan 0.000 0.459 14 P HA 0.121 nan 4.420 nan 0.000 0.274 14 P C -2.351 174.614 177.300 -0.558 0.000 1.237 14 P CA -1.658 60.886 63.100 -0.928 0.000 0.793 14 P CB 0.880 32.375 31.700 -0.341 0.000 0.977 15 P HA -0.224 nan 4.420 nan 0.000 0.216 15 P C 1.639 178.652 177.300 -0.478 0.000 1.153 15 P CA 1.801 64.447 63.100 -0.757 0.000 0.858 15 P CB -0.253 30.856 31.700 -0.985 0.000 0.789 16 E N -0.062 119.998 120.200 -0.233 0.000 2.160 16 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 16 E C 1.522 178.074 176.600 -0.080 0.000 0.991 16 E CA 1.804 58.160 56.400 -0.073 0.000 0.810 16 E CB -1.006 28.674 29.700 -0.034 0.000 0.742 16 E HN 0.289 nan 8.360 nan 0.000 0.466 17 D N 0.974 121.278 120.400 -0.158 0.000 2.154 17 D HA -0.086 4.554 4.640 -0.001 0.000 0.211 17 D C 2.204 178.376 176.300 -0.214 0.000 0.977 17 D CA 1.589 55.490 54.000 -0.165 0.000 0.869 17 D CB 0.008 40.693 40.800 -0.191 0.000 1.022 17 D HN 0.048 nan 8.370 nan 0.000 0.461 18 V N 0.610 120.323 119.914 -0.336 0.000 2.255 18 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 18 V C 2.389 178.418 176.094 -0.108 0.000 1.051 18 V CA 1.426 63.458 62.300 -0.447 0.000 1.018 18 V CB -0.805 30.567 31.823 -0.750 0.000 0.641 18 V HN 0.217 nan 8.190 nan 0.000 0.445 19 F N 0.220 120.108 119.950 -0.104 0.000 2.236 19 F HA -0.160 4.366 4.527 -0.001 0.000 0.302 19 F C 2.383 178.160 175.800 -0.038 0.000 1.073 19 F CA 1.174 59.164 58.000 -0.017 0.000 1.336 19 F CB -0.695 38.334 39.000 0.049 0.000 1.040 19 F HN 0.305 nan 8.300 nan 0.000 0.507 20 Q N -1.258 118.615 119.800 0.123 0.000 2.319 20 Q HA 0.123 4.462 4.340 -0.001 0.000 0.209 20 Q C 0.870 176.860 176.000 -0.016 0.000 0.884 20 Q CA 0.335 56.166 55.803 0.048 0.000 0.938 20 Q CB 0.194 28.955 28.738 0.039 0.000 1.098 20 Q HN 0.478 nan 8.270 nan 0.000 0.517 21 N N -0.678 117.978 118.700 -0.074 0.000 2.075 21 N HA 0.113 4.853 4.740 -0.001 0.000 0.226 21 N C 0.808 176.224 175.510 -0.157 0.000 1.343 21 N CA 0.823 53.811 53.050 -0.104 0.000 0.881 21 N CB 2.085 40.502 38.487 -0.116 0.000 1.100 21 N HN 0.168 nan 8.380 nan 0.000 0.495 22 G N 1.672 110.322 108.800 -0.249 0.000 2.575 22 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.267 22 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.267 22 G C -0.819 173.729 174.900 -0.586 0.000 1.264 22 G CA -0.052 44.853 45.100 -0.325 0.000 0.935 22 G HN 0.163 nan 8.290 nan 0.000 0.568 23 F N -0.109 119.802 119.950 -0.065 0.000 2.593 23 F HA 0.746 5.273 4.527 -0.001 0.000 0.320 23 F C 0.548 176.305 175.800 -0.071 0.000 1.060 23 F CA -0.300 57.654 58.000 -0.076 0.000 0.940 23 F CB 2.686 41.631 39.000 -0.093 0.000 1.268 23 F HN 0.549 nan 8.300 nan 0.000 0.475 24 T N 0.801 115.431 114.554 0.126 0.000 2.933 24 T HA 0.675 5.024 4.350 -0.001 0.000 0.305 24 T C -0.568 174.147 174.700 0.025 0.000 1.092 24 T CA -0.800 61.326 62.100 0.042 0.000 1.008 24 T CB 1.761 70.646 68.868 0.029 0.000 1.102 24 T HN 0.816 nan 8.240 nan 0.000 0.469 25 A N 1.703 124.504 122.820 -0.032 0.000 2.498 25 A HA 0.285 4.605 4.320 -0.001 0.000 0.239 25 A C 0.941 178.588 177.584 0.105 0.000 1.068 25 A CA -0.176 51.830 52.037 -0.051 0.000 0.766 25 A CB 0.031 18.966 19.000 -0.107 0.000 1.003 25 A HN 0.944 nan 8.150 nan 0.000 0.497 26 W N 1.831 123.144 121.300 0.022 0.000 2.350 26 W HA 0.121 4.780 4.660 -0.001 0.000 0.289 26 W C 1.139 177.663 176.519 0.009 0.000 1.215 26 W CA 1.229 58.590 57.345 0.027 0.000 1.236 26 W CB -0.970 28.521 29.460 0.051 0.000 1.130 26 W HN 0.951 nan 8.180 nan 0.000 0.541 27 G N -2.146 106.781 108.800 0.211 0.000 2.650 27 G HA2 0.088 4.047 3.960 -0.001 0.000 0.310 27 G HA3 0.088 4.047 3.960 -0.001 0.000 0.310 27 G C -0.093 174.826 174.900 0.031 0.000 1.270 27 G CA -0.458 44.708 45.100 0.109 0.000 0.810 27 G HN -0.034 nan 8.290 nan 0.000 0.493 28 N N -0.160 118.554 118.700 0.023 0.000 2.254 28 N HA -0.025 4.714 4.740 -0.001 0.000 0.190 28 N C 0.280 175.784 175.510 -0.010 0.000 1.107 28 N CA -0.282 52.766 53.050 -0.004 0.000 0.869 28 N CB 0.133 38.629 38.487 0.014 0.000 0.983 28 N HN 0.388 nan 8.380 nan 0.000 0.487 29 N N 2.532 121.239 118.700 0.012 0.000 2.399 29 N HA -0.097 4.642 4.740 -0.001 0.000 0.284 29 N C -0.238 175.255 175.510 -0.028 0.000 1.283 29 N CA 0.486 53.553 53.050 0.028 0.000 0.972 29 N CB 0.247 38.780 38.487 0.076 0.000 1.328 29 N HN 0.280 nan 8.380 nan 0.000 0.486 30 D N 1.647 122.031 120.400 -0.027 0.000 2.370 30 D HA -0.083 4.557 4.640 -0.001 0.000 0.230 30 D C -0.080 176.360 176.300 0.233 0.000 1.143 30 D CA -0.382 53.568 54.000 -0.084 0.000 0.834 30 D CB -0.377 40.444 40.800 0.036 0.000 0.944 30 D HN 0.276 nan 8.370 nan 0.000 0.504 31 N N 1.470 120.285 118.700 0.192 0.000 2.416 31 N HA -0.041 4.698 4.740 -0.001 0.000 0.265 31 N C 1.350 177.016 175.510 0.260 0.000 1.195 31 N CA -0.113 53.050 53.050 0.188 0.000 0.943 31 N CB 1.633 40.187 38.487 0.112 0.000 1.115 31 N HN -0.159 nan 8.380 nan 0.000 0.481 32 V N 5.046 125.085 119.914 0.208 0.000 2.231 32 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 32 V C 2.443 178.540 176.094 0.004 0.000 1.054 32 V CA 1.293 63.670 62.300 0.129 0.000 1.015 32 V CB -0.664 31.182 31.823 0.038 0.000 0.638 32 V HN 0.665 nan 8.190 nan 0.000 0.444 33 L N 0.214 121.255 121.223 -0.304 0.000 1.971 33 L HA -0.248 4.092 4.340 -0.001 0.000 0.215 33 L C 2.654 179.491 176.870 -0.055 0.000 1.072 33 L CA 2.408 57.058 54.840 -0.316 0.000 0.758 33 L CB -1.103 40.521 42.059 -0.726 0.000 0.889 33 L HN 0.514 nan 8.230 nan 0.000 0.433 34 E N -1.324 118.879 120.200 0.006 0.000 2.097 34 E HA -0.330 4.019 4.350 -0.001 0.000 0.196 34 E C 2.005 178.687 176.600 0.138 0.000 1.000 34 E CA 1.762 58.213 56.400 0.085 0.000 0.804 34 E CB -0.275 29.491 29.700 0.110 0.000 0.740 34 E HN 0.659 nan 8.360 nan 0.000 0.454 35 H N 0.561 119.694 119.070 0.106 0.000 2.333 35 H HA 0.015 4.571 4.556 -0.001 0.000 0.302 35 H C 2.021 177.387 175.328 0.063 0.000 1.075 35 H CA 1.169 57.298 56.048 0.135 0.000 1.348 35 H CB -0.157 29.761 29.762 0.260 0.000 1.393 35 H HN 0.027 nan 8.280 nan 0.000 0.509 36 L N -0.508 120.715 121.223 -0.000 0.000 2.191 36 L HA -0.131 4.208 4.340 -0.001 0.000 0.212 36 L C 2.000 178.813 176.870 -0.095 0.000 1.103 36 L CA 1.699 56.485 54.840 -0.089 0.000 0.769 36 L CB -0.163 41.890 42.059 -0.010 0.000 0.908 36 L HN 0.392 nan 8.230 nan 0.000 0.438 37 T N -1.704 112.829 114.554 -0.036 0.000 3.122 37 T HA 0.221 4.570 4.350 -0.001 0.000 0.250 37 T C 1.294 176.011 174.700 0.030 0.000 1.067 37 T CA 0.676 62.781 62.100 0.009 0.000 0.966 37 T CB 0.061 68.956 68.868 0.045 0.000 1.002 37 T HN 0.600 nan 8.240 nan 0.000 0.542 38 G N 1.928 110.715 108.800 -0.021 0.000 2.304 38 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.252 38 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.252 38 G C 1.095 176.040 174.900 0.075 0.000 1.014 38 G CA 0.949 46.052 45.100 0.005 0.000 0.619 38 G HN 0.541 nan 8.290 nan 0.000 0.525 39 R N 2.200 122.756 120.500 0.094 0.000 2.159 39 R HA -0.169 4.170 4.340 -0.001 0.000 0.249 39 R C 2.740 179.122 176.300 0.137 0.000 1.136 39 R CA 3.141 59.309 56.100 0.113 0.000 0.951 39 R CB -1.014 29.350 30.300 0.107 0.000 0.876 39 R HN 0.949 nan 8.270 nan 0.000 0.440 40 S N -2.173 113.632 115.700 0.175 0.000 2.660 40 S HA 0.012 4.482 4.470 -0.001 0.000 0.223 40 S C 1.392 176.190 174.600 0.330 0.000 0.963 40 S CA 0.451 58.788 58.200 0.228 0.000 0.932 40 S CB -0.377 62.976 63.200 0.255 0.000 0.775 40 S HN 0.437 nan 8.310 nan 0.000 0.531 41 c N 0.308 119.102 118.600 0.324 0.000 3.642 41 c HA 0.373 4.943 4.570 -0.001 0.000 0.305 41 c C 0.867 175.165 174.090 0.347 0.000 1.492 41 c CA -0.870 55.791 56.329 0.553 0.000 1.809 41 c CB -1.149 41.622 42.510 0.435 0.000 2.639 41 c HN 0.657 nan 8.230 nan 0.000 0.672 42 Q N 1.497 121.403 119.800 0.176 0.000 2.369 42 Q HA 0.089 4.428 4.340 -0.001 0.000 0.295 42 Q C -0.149 175.861 176.000 0.017 0.000 1.075 42 Q CA 0.483 56.334 55.803 0.079 0.000 0.941 42 Q CB 0.736 29.512 28.738 0.063 0.000 1.260 42 Q HN 0.376 nan 8.270 nan 0.000 0.417 43 V N 4.114 124.020 119.914 -0.013 0.000 2.442 43 V HA 0.083 4.202 4.120 -0.001 0.000 0.272 43 V C 1.034 177.092 176.094 -0.060 0.000 0.989 43 V CA 1.288 63.554 62.300 -0.057 0.000 1.123 43 V CB -0.861 30.938 31.823 -0.040 0.000 1.008 43 V HN 1.042 nan 8.190 nan 0.000 0.469 44 G N 3.911 112.652 108.800 -0.099 0.000 2.341 44 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.278 44 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.278 44 G C 0.280 175.159 174.900 -0.036 0.000 1.111 44 G CA 0.381 45.436 45.100 -0.074 0.000 0.982 44 G HN 1.503 nan 8.290 nan 0.000 0.502 45 S N -1.600 114.082 115.700 -0.029 0.000 2.725 45 S HA 0.246 4.716 4.470 -0.001 0.000 0.196 45 S C 0.547 175.184 174.600 0.061 0.000 0.803 45 S CA 0.934 59.147 58.200 0.023 0.000 1.452 45 S CB -0.517 62.708 63.200 0.043 0.000 1.273 45 S HN 1.177 nan 8.310 nan 0.000 0.575 46 S N 3.405 119.110 115.700 0.008 0.000 2.455 46 S HA 0.408 4.878 4.470 -0.001 0.000 0.278 46 S C 0.537 175.241 174.600 0.173 0.000 1.216 46 S CA 0.079 58.341 58.200 0.104 0.000 1.055 46 S CB 0.444 63.417 63.200 -0.379 0.000 0.939 46 S HN 0.795 nan 8.310 nan 0.000 0.494 47 N N -0.289 118.586 118.700 0.291 0.000 1.975 47 N HA -0.015 4.725 4.740 -0.001 0.000 0.220 47 N C -0.321 175.303 175.510 0.190 0.000 1.413 47 N CA -0.325 52.854 53.050 0.216 0.000 0.722 47 N CB -0.038 38.522 38.487 0.121 0.000 1.151 47 N HN 0.399 nan 8.380 nan 0.000 0.557 48 S N 0.353 116.207 115.700 0.257 0.000 2.549 48 S HA 0.426 4.896 4.470 -0.001 0.000 0.286 48 S C 0.934 175.501 174.600 -0.054 0.000 1.314 48 S CA 0.065 58.354 58.200 0.148 0.000 1.062 48 S CB 0.358 63.764 63.200 0.343 0.000 0.865 48 S HN 0.501 nan 8.310 nan 0.000 0.498 49 A N 5.250 127.865 122.820 -0.341 0.000 2.840 49 A HA 0.495 4.815 4.320 -0.001 0.000 0.269 49 A C -0.630 176.485 177.584 -0.781 0.000 1.439 49 A CA -0.358 51.408 52.037 -0.452 0.000 1.083 49 A CB -0.787 17.977 19.000 -0.394 0.000 1.019 49 A HN 0.615 nan 8.150 nan 0.000 0.607 50 F N -1.349 118.489 119.950 -0.188 0.000 2.569 50 F HA 0.440 4.967 4.527 -0.001 0.000 0.312 50 F C -0.248 175.374 175.800 -0.297 0.000 1.109 50 F CA -1.259 56.543 58.000 -0.330 0.000 0.919 50 F CB 2.154 40.711 39.000 -0.737 0.000 1.211 50 F HN -0.155 nan 8.300 nan 0.000 0.446 51 V N 2.201 122.087 119.914 -0.047 0.000 2.350 51 V HA 0.343 4.462 4.120 -0.001 0.000 0.276 51 V C 0.179 176.211 176.094 -0.103 0.000 1.028 51 V CA -0.701 61.513 62.300 -0.143 0.000 0.860 51 V CB 1.294 33.009 31.823 -0.180 0.000 0.990 51 V HN 0.791 nan 8.190 nan 0.000 0.453 52 S N 4.563 120.215 115.700 -0.081 0.000 2.528 52 S HA 0.569 5.038 4.470 -0.001 0.000 0.277 52 S C 0.245 174.835 174.600 -0.015 0.000 1.297 52 S CA 0.114 58.316 58.200 0.004 0.000 1.052 52 S CB 0.396 63.611 63.200 0.025 0.000 0.917 52 S HN 1.074 nan 8.310 nan 0.000 0.492 53 T N 1.033 115.637 114.554 0.083 0.000 2.696 53 T HA 0.752 5.102 4.350 -0.001 0.000 0.291 53 T C -0.623 174.198 174.700 0.201 0.000 1.095 53 T CA -0.818 61.354 62.100 0.120 0.000 1.026 53 T CB 1.495 70.460 68.868 0.160 0.000 1.390 53 T HN 0.640 nan 8.240 nan 0.000 0.513 54 S N -0.539 115.286 115.700 0.208 0.000 2.543 54 S HA 0.484 4.953 4.470 -0.001 0.000 0.271 54 S C 0.594 175.302 174.600 0.180 0.000 1.148 54 S CA -0.040 58.319 58.200 0.265 0.000 0.914 54 S CB 1.503 64.920 63.200 0.363 0.000 1.096 54 S HN 1.335 nan 8.310 nan 0.000 0.471 55 S N 2.280 118.071 115.700 0.151 0.000 2.650 55 S HA 0.199 4.669 4.470 -0.001 0.000 0.219 55 S C 0.519 175.220 174.600 0.168 0.000 0.960 55 S CA 0.062 58.264 58.200 0.003 0.000 0.925 55 S CB -0.114 63.028 63.200 -0.097 0.000 0.775 55 S HN 0.641 nan 8.310 nan 0.000 0.525 56 S N 1.009 116.872 115.700 0.272 0.000 2.594 56 S HA 0.426 4.896 4.470 -0.001 0.000 0.322 56 S C 0.782 175.560 174.600 0.298 0.000 1.085 56 S CA -0.919 57.438 58.200 0.260 0.000 1.116 56 S CB 1.017 64.312 63.200 0.159 0.000 0.979 56 S HN 0.518 nan 8.310 nan 0.000 0.465 57 R N 3.182 123.770 120.500 0.148 0.000 2.080 57 R HA -0.127 4.212 4.340 -0.001 0.000 0.236 57 R C 2.191 178.448 176.300 -0.071 0.000 1.137 57 R CA 1.773 57.686 56.100 -0.312 0.000 0.943 57 R CB -0.314 29.530 30.300 -0.760 0.000 0.846 57 R HN 0.597 nan 8.270 nan 0.000 0.431 58 R N -0.092 120.395 120.500 -0.022 0.000 2.159 58 R HA -0.266 4.074 4.340 -0.001 0.000 0.252 58 R C 2.062 178.415 176.300 0.087 0.000 1.144 58 R CA 2.253 58.365 56.100 0.019 0.000 0.961 58 R CB -1.294 29.024 30.300 0.031 0.000 0.877 58 R HN 0.434 nan 8.270 nan 0.000 0.444 59 Y N 1.101 121.390 120.300 -0.019 0.000 2.049 59 Y HA -0.274 4.276 4.550 -0.001 0.000 0.277 59 Y C 2.388 178.309 175.900 0.034 0.000 1.143 59 Y CA 2.511 60.594 58.100 -0.027 0.000 1.115 59 Y CB -1.201 37.234 38.460 -0.041 0.000 0.975 59 Y HN 0.376 nan 8.280 nan 0.000 0.487 60 T N -1.148 113.386 114.554 -0.032 0.000 2.665 60 T HA -0.268 4.082 4.350 -0.001 0.000 0.268 60 T C 1.683 176.384 174.700 0.001 0.000 1.035 60 T CA 1.832 63.907 62.100 -0.041 0.000 1.151 60 T CB -0.728 68.220 68.868 0.133 0.000 0.862 60 T HN 0.530 nan 8.240 nan 0.000 0.438 61 E N 1.009 121.209 120.200 0.000 0.000 2.097 61 E HA -0.125 4.225 4.350 -0.001 0.000 0.196 61 E C 2.473 179.065 176.600 -0.014 0.000 1.000 61 E CA 1.562 57.960 56.400 -0.003 0.000 0.804 61 E CB -0.556 29.126 29.700 -0.030 0.000 0.740 61 E HN 0.502 nan 8.360 nan 0.000 0.454 62 V N 0.635 120.549 119.914 -0.001 0.000 2.453 62 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 62 V C 2.117 178.262 176.094 0.085 0.000 1.048 62 V CA 1.596 63.928 62.300 0.052 0.000 1.049 62 V CB -0.792 31.107 31.823 0.127 0.000 0.672 62 V HN 0.220 nan 8.190 nan 0.000 0.457 63 Y N 1.065 121.242 120.300 -0.206 0.000 2.070 63 Y HA -0.253 4.296 4.550 -0.001 0.000 0.280 63 Y C 2.358 178.089 175.900 -0.282 0.000 1.148 63 Y CA 1.743 59.662 58.100 -0.302 0.000 1.125 63 Y CB -0.601 37.538 38.460 -0.535 0.000 0.975 63 Y HN 0.178 nan 8.280 nan 0.000 0.492 64 L N 0.310 121.338 121.223 -0.324 0.000 1.990 64 L HA -0.280 4.059 4.340 -0.001 0.000 0.213 64 L C 2.558 179.274 176.870 -0.257 0.000 1.072 64 L CA 2.359 57.068 54.840 -0.218 0.000 0.755 64 L CB -0.695 41.507 42.059 0.238 0.000 0.889 64 L HN 0.388 nan 8.230 nan 0.000 0.432 65 E N -1.298 118.789 120.200 -0.188 0.000 2.187 65 E HA -0.302 4.048 4.350 -0.001 0.000 0.199 65 E C 1.903 178.235 176.600 -0.446 0.000 1.004 65 E CA 1.654 57.880 56.400 -0.289 0.000 0.813 65 E CB -0.030 29.509 29.700 -0.269 0.000 0.736 65 E HN 0.653 nan 8.360 nan 0.000 0.468 66 H N -1.205 117.691 119.070 -0.291 0.000 2.520 66 H HA 0.117 4.673 4.556 -0.001 0.000 0.279 66 H C 2.055 177.141 175.328 -0.405 0.000 0.990 66 H CA 0.406 56.284 56.048 -0.283 0.000 1.288 66 H CB 0.391 30.045 29.762 -0.181 0.000 1.446 66 H HN 0.028 nan 8.280 nan 0.000 0.538 67 R N 0.822 121.020 120.500 -0.503 0.000 2.092 67 R HA -0.092 4.247 4.340 -0.001 0.000 0.231 67 R C 2.340 178.134 176.300 -0.843 0.000 1.119 67 R CA 0.693 56.389 56.100 -0.674 0.000 0.970 67 R CB -0.679 29.109 30.300 -0.853 0.000 0.864 67 R HN 0.389 nan 8.270 nan 0.000 0.440 68 M N 0.486 119.452 119.600 -1.057 0.000 2.086 68 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 68 M C 1.956 177.931 176.300 -0.541 0.000 1.067 68 M CA 1.683 56.348 55.300 -1.058 0.000 1.116 68 M CB -0.091 32.090 32.600 -0.697 0.000 1.348 68 M HN -0.066 nan 8.290 nan 0.000 0.407 69 Q N 0.713 120.257 119.800 -0.428 0.000 2.226 69 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 69 Q C 1.697 177.577 176.000 -0.200 0.000 0.975 69 Q CA 1.777 57.415 55.803 -0.275 0.000 0.866 69 Q CB -0.268 28.333 28.738 -0.229 0.000 0.915 69 Q HN 0.708 nan 8.270 nan 0.000 0.440 70 E N -0.017 120.047 120.200 -0.227 0.000 2.051 70 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 70 E C 1.932 178.452 176.600 -0.132 0.000 0.991 70 E CA 0.969 57.275 56.400 -0.157 0.000 0.799 70 E CB -0.105 29.495 29.700 -0.165 0.000 0.748 70 E HN 0.334 nan 8.360 nan 0.000 0.449 71 A N 1.150 123.869 122.820 -0.169 0.000 1.873 71 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 71 A C 2.566 180.105 177.584 -0.074 0.000 1.193 71 A CA 1.817 53.797 52.037 -0.095 0.000 0.629 71 A CB -1.005 17.952 19.000 -0.072 0.000 0.826 71 A HN 0.133 nan 8.150 nan 0.000 0.447 72 V N 0.234 120.098 119.914 -0.083 0.000 2.252 72 V HA -0.331 3.788 4.120 -0.001 0.000 0.249 72 V C 2.321 178.381 176.094 -0.057 0.000 1.056 72 V CA 2.484 64.749 62.300 -0.059 0.000 1.022 72 V CB -1.163 30.631 31.823 -0.048 0.000 0.641 72 V HN 0.688 nan 8.190 nan 0.000 0.445 73 E N 0.257 120.420 120.200 -0.062 0.000 2.268 73 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 73 E C 2.196 178.771 176.600 -0.040 0.000 0.995 73 E CA 1.037 57.408 56.400 -0.048 0.000 0.836 73 E CB -0.297 29.374 29.700 -0.049 0.000 0.763 73 E HN 0.652 nan 8.360 nan 0.000 0.491 74 A N 1.761 124.555 122.820 -0.044 0.000 1.840 74 A HA -0.197 4.122 4.320 -0.001 0.000 0.214 74 A C 2.197 179.764 177.584 -0.028 0.000 1.198 74 A CA 1.196 53.214 52.037 -0.032 0.000 0.608 74 A CB -0.373 18.610 19.000 -0.028 0.000 0.839 74 A HN 0.159 nan 8.150 nan 0.000 0.443 75 E N 0.237 120.415 120.200 -0.036 0.000 2.118 75 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 75 E C 2.074 178.654 176.600 -0.032 0.000 0.992 75 E CA 1.069 57.447 56.400 -0.038 0.000 0.804 75 E CB -0.287 29.375 29.700 -0.063 0.000 0.741 75 E HN 0.410 nan 8.360 nan 0.000 0.458 76 R N -0.024 120.456 120.500 -0.033 0.000 2.105 76 R HA -0.110 4.229 4.340 -0.001 0.000 0.239 76 R C 2.257 178.545 176.300 -0.021 0.000 1.135 76 R CA 1.288 57.372 56.100 -0.027 0.000 0.967 76 R CB -0.712 29.572 30.300 -0.027 0.000 0.861 76 R HN 0.241 nan 8.270 nan 0.000 0.442 77 A N -0.497 122.311 122.820 -0.020 0.000 2.016 77 A HA 0.179 4.498 4.320 -0.001 0.000 0.217 77 A C 1.286 178.862 177.584 -0.012 0.000 1.162 77 A CA 1.269 53.297 52.037 -0.015 0.000 0.662 77 A CB 0.070 19.061 19.000 -0.015 0.000 0.812 77 A HN 0.447 nan 8.150 nan 0.000 0.450 78 G N -1.544 107.248 108.800 -0.013 0.000 2.237 78 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.153 78 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.153 78 G C 0.611 175.508 174.900 -0.005 0.000 1.039 78 G CA 0.213 45.308 45.100 -0.009 0.000 0.719 78 G HN 0.311 nan 8.290 nan 0.000 0.491 79 R N -0.067 120.429 120.500 -0.007 0.000 2.144 79 R HA 0.296 4.635 4.340 -0.001 0.000 0.195 79 R C 1.563 177.866 176.300 0.004 0.000 1.077 79 R CA 0.973 57.073 56.100 -0.001 0.000 1.120 79 R CB -0.703 29.595 30.300 -0.003 0.000 1.060 79 R HN 0.587 nan 8.270 nan 0.000 0.520 80 G N 0.454 109.253 108.800 -0.002 0.000 2.477 80 G HA2 0.251 4.211 3.960 -0.001 0.000 0.304 80 G HA3 0.251 4.211 3.960 -0.001 0.000 0.304 80 G C 0.792 175.692 174.900 -0.001 0.000 1.175 80 G CA 0.087 45.191 45.100 0.006 0.000 0.907 80 G HN 0.224 nan 8.290 nan 0.000 0.509 81 T N -2.789 111.777 114.554 0.021 0.000 2.995 81 T HA 0.227 4.577 4.350 -0.001 0.000 0.269 81 T C 1.879 176.524 174.700 -0.092 0.000 1.091 81 T CA 1.228 63.347 62.100 0.031 0.000 1.128 81 T CB -0.085 68.861 68.868 0.130 0.000 0.891 81 T HN 2.112 nan 8.240 nan 0.000 0.492 82 G N 0.575 109.303 108.800 -0.120 0.000 2.157 82 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.239 82 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.239 82 G C -0.151 174.525 174.900 -0.373 0.000 0.982 82 G CA 0.075 45.032 45.100 -0.239 0.000 0.650 82 G HN 0.786 nan 8.290 nan 0.000 0.527 83 H N -1.244 117.823 119.070 -0.004 0.000 2.499 83 H HA 0.754 5.309 4.556 -0.001 0.000 0.340 83 H C -0.625 174.722 175.328 0.032 0.000 1.148 83 H CA -0.610 55.391 56.048 -0.078 0.000 1.215 83 H CB 1.748 31.463 29.762 -0.079 0.000 1.529 83 H HN 0.216 nan 8.280 nan 0.000 0.510 84 F N 1.884 121.746 119.950 -0.146 0.000 2.603 84 F HA 0.595 5.121 4.527 -0.001 0.000 0.317 84 F C -1.822 173.887 175.800 -0.152 0.000 1.066 84 F CA -1.487 56.453 58.000 -0.100 0.000 0.941 84 F CB 1.258 40.218 39.000 -0.067 0.000 1.291 84 F HN 0.368 nan 8.300 nan 0.000 0.472 85 I N 3.114 122.979 120.570 -1.175 0.000 2.586 85 I HA 0.619 4.788 4.170 -0.001 0.000 0.281 85 I C -0.311 174.947 176.117 -1.432 0.000 1.145 85 I CA -0.715 60.002 61.300 -0.973 0.000 1.073 85 I CB 1.157 38.907 38.000 -0.417 0.000 1.238 85 I HN 0.729 nan 8.210 nan 0.000 0.461 86 G N 3.735 111.714 108.800 -1.368 0.000 2.473 86 G HA2 0.775 4.735 3.960 -0.001 0.000 0.321 86 G HA3 0.775 4.735 3.960 -0.001 0.000 0.321 86 G C -1.841 172.657 174.900 -0.669 0.000 1.200 86 G CA -0.715 43.916 45.100 -0.783 0.000 0.963 86 G HN 0.292 nan 8.290 nan 0.000 0.483 87 Y N -0.228 119.843 120.300 -0.383 0.000 2.406 87 Y HA 0.533 5.082 4.550 -0.001 0.000 0.340 87 Y C 0.039 175.804 175.900 -0.226 0.000 0.975 87 Y CA -0.831 57.055 58.100 -0.357 0.000 1.056 87 Y CB 2.488 40.749 38.460 -0.331 0.000 1.210 87 Y HN 0.275 nan 8.280 nan 0.000 0.448 88 I N 4.485 125.000 120.570 -0.091 0.000 2.420 88 I HA 0.278 4.447 4.170 -0.001 0.000 0.282 88 I C -1.256 174.873 176.117 0.020 0.000 1.019 88 I CA -0.816 60.531 61.300 0.078 0.000 1.130 88 I CB 0.780 38.811 38.000 0.051 0.000 1.262 88 I HN 0.520 nan 8.210 nan 0.000 0.454 89 Y N 3.926 124.363 120.300 0.228 0.000 2.310 89 Y HA 0.296 4.846 4.550 -0.001 0.000 0.326 89 Y C 0.569 176.648 175.900 0.298 0.000 1.151 89 Y CA -0.585 57.672 58.100 0.262 0.000 1.195 89 Y CB 0.884 39.532 38.460 0.314 0.000 1.210 89 Y HN 0.480 nan 8.280 nan 0.000 0.483 90 E N 2.207 122.633 120.200 0.376 0.000 2.167 90 E HA 0.522 4.872 4.350 -0.001 0.000 0.284 90 E C -1.554 175.115 176.600 0.115 0.000 1.016 90 E CA -0.409 56.151 56.400 0.265 0.000 0.817 90 E CB 0.710 30.524 29.700 0.190 0.000 1.080 90 E HN 0.439 nan 8.360 nan 0.000 0.397 91 V N 5.061 124.951 119.914 -0.039 0.000 2.604 91 V HA 0.338 4.457 4.120 -0.001 0.000 0.305 91 V C -0.038 175.934 176.094 -0.205 0.000 1.043 91 V CA -0.882 61.391 62.300 -0.046 0.000 0.888 91 V CB 1.707 33.548 31.823 0.030 0.000 0.995 91 V HN 0.655 nan 8.190 nan 0.000 0.429 92 R N 3.446 123.883 120.500 -0.105 0.000 2.291 92 R HA 0.491 4.831 4.340 -0.001 0.000 0.333 92 R C 0.138 176.163 176.300 -0.459 0.000 1.082 92 R CA -0.171 55.833 56.100 -0.160 0.000 0.948 92 R CB 0.391 30.744 30.300 0.089 0.000 1.009 92 R HN 0.886 nan 8.270 nan 0.000 0.460 93 A N 5.342 127.731 122.820 -0.719 0.000 2.539 93 A HA 0.137 4.457 4.320 -0.001 0.000 0.306 93 A C -0.395 176.817 177.584 -0.620 0.000 1.392 93 A CA -0.781 50.485 52.037 -1.286 0.000 1.060 93 A CB -0.105 18.241 19.000 -1.090 0.000 1.134 93 A HN 0.892 nan 8.150 nan 0.000 0.542 94 D N 1.382 121.558 120.400 -0.373 0.000 2.478 94 D HA 0.077 4.716 4.640 -0.001 0.000 0.274 94 D C -0.145 176.188 176.300 0.055 0.000 1.234 94 D CA -0.822 53.144 54.000 -0.057 0.000 1.069 94 D CB -0.007 40.817 40.800 0.040 0.000 1.113 94 D HN 0.272 nan 8.370 nan 0.000 0.571 95 N N -0.929 117.808 118.700 0.062 0.000 3.111 95 N HA 0.151 4.890 4.740 -0.001 0.000 0.302 95 N C -0.405 175.122 175.510 0.028 0.000 1.317 95 N CA -0.032 53.060 53.050 0.070 0.000 1.151 95 N CB -0.305 38.237 38.487 0.092 0.000 1.456 95 N HN 0.299 nan 8.380 nan 0.000 0.547 96 N N -0.466 118.214 118.700 -0.034 0.000 2.036 96 N HA 0.169 4.908 4.740 -0.001 0.000 0.228 96 N C -1.385 173.739 175.510 -0.643 0.000 1.368 96 N CA -0.100 52.791 53.050 -0.265 0.000 0.846 96 N CB 0.485 38.938 38.487 -0.056 0.000 1.145 96 N HN -0.002 nan 8.380 nan 0.000 0.502 97 F N 1.064 120.668 119.950 -0.577 0.000 2.426 97 F HA 0.461 4.988 4.527 -0.001 0.000 0.348 97 F C -0.759 174.815 175.800 -0.376 0.000 1.124 97 F CA -0.671 57.108 58.000 -0.368 0.000 1.008 97 F CB 0.711 39.645 39.000 -0.111 0.000 1.139 97 F HN -0.117 nan 8.300 nan 0.000 0.452 98 Y N 0.667 121.088 120.300 0.202 0.000 2.429 98 Y HA 0.619 5.168 4.550 -0.001 0.000 0.342 98 Y C 0.657 176.495 175.900 -0.103 0.000 1.004 98 Y CA -1.904 56.252 58.100 0.094 0.000 1.075 98 Y CB 1.278 39.757 38.460 0.031 0.000 1.214 98 Y HN 0.717 nan 8.280 nan 0.000 0.455 99 G N 0.380 109.083 108.800 -0.162 0.000 2.432 99 G HA2 0.336 4.296 3.960 -0.001 0.000 0.239 99 G HA3 0.336 4.296 3.960 -0.001 0.000 0.239 99 G C 0.684 175.357 174.900 -0.378 0.000 1.291 99 G CA 0.092 44.747 45.100 -0.742 0.000 0.863 99 G HN 0.943 nan 8.290 nan 0.000 0.560 100 A N 2.313 124.901 122.820 -0.386 0.000 1.968 100 A HA 0.267 4.587 4.320 -0.001 0.000 0.217 100 A C 2.665 180.182 177.584 -0.113 0.000 1.169 100 A CA 2.024 53.952 52.037 -0.183 0.000 0.638 100 A CB -0.568 18.359 19.000 -0.122 0.000 0.812 100 A HN 1.165 nan 8.150 nan 0.000 0.446 101 A N 0.021 122.710 122.820 -0.219 0.000 1.829 101 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 101 A C 2.430 179.850 177.584 -0.274 0.000 1.207 101 A CA 2.233 54.095 52.037 -0.292 0.000 0.622 101 A CB -1.312 17.424 19.000 -0.441 0.000 0.846 101 A HN 0.463 nan 8.150 nan 0.000 0.447 102 S N 0.421 115.957 115.700 -0.274 0.000 2.380 102 S HA -0.224 4.246 4.470 -0.001 0.000 0.229 102 S C 2.229 176.842 174.600 0.022 0.000 1.050 102 S CA 1.856 59.977 58.200 -0.132 0.000 1.100 102 S CB -0.673 62.479 63.200 -0.079 0.000 0.984 102 S HN 0.643 nan 8.310 nan 0.000 0.434 103 S N 0.229 115.943 115.700 0.023 0.000 2.387 103 S HA -0.169 4.301 4.470 -0.001 0.000 0.230 103 S C 1.576 176.272 174.600 0.160 0.000 1.035 103 S CA 1.654 59.899 58.200 0.075 0.000 1.014 103 S CB -0.466 62.754 63.200 0.033 0.000 0.836 103 S HN 0.633 nan 8.310 nan 0.000 0.466 104 Y N 1.541 121.910 120.300 0.114 0.000 2.114 104 Y HA -0.064 4.486 4.550 -0.001 0.000 0.284 104 Y C 1.836 177.955 175.900 0.364 0.000 1.119 104 Y CA 1.194 59.419 58.100 0.208 0.000 1.108 104 Y CB -0.747 37.868 38.460 0.258 0.000 0.995 104 Y HN 0.138 nan 8.280 nan 0.000 0.491 105 F N 1.305 121.270 119.950 0.025 0.000 2.184 105 F HA -0.230 4.296 4.527 -0.001 0.000 0.301 105 F C 2.523 178.268 175.800 -0.092 0.000 1.076 105 F CA 1.626 59.587 58.000 -0.064 0.000 1.295 105 F CB -0.896 38.146 39.000 0.071 0.000 1.026 105 F HN 0.241 nan 8.300 nan 0.000 0.494 106 E N -0.617 119.692 120.200 0.182 0.000 2.008 106 E HA -0.243 4.107 4.350 -0.001 0.000 0.191 106 E C 2.248 178.922 176.600 0.123 0.000 0.986 106 E CA 1.176 57.645 56.400 0.114 0.000 0.807 106 E CB -0.898 28.861 29.700 0.098 0.000 0.766 106 E HN 0.468 nan 8.360 nan 0.000 0.450 107 Y N 1.451 121.750 120.300 -0.002 0.000 2.181 107 Y HA -0.262 4.288 4.550 -0.001 0.000 0.284 107 Y C 2.113 178.062 175.900 0.081 0.000 1.179 107 Y CA 1.478 59.620 58.100 0.070 0.000 1.179 107 Y CB -0.458 37.983 38.460 -0.033 0.000 0.973 107 Y HN -0.153 nan 8.280 nan 0.000 0.519 108 V N 0.359 120.330 119.914 0.096 0.000 2.307 108 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 108 V C 1.315 177.366 176.094 -0.072 0.000 1.045 108 V CA 2.269 64.537 62.300 -0.054 0.000 1.024 108 V CB -0.566 31.073 31.823 -0.307 0.000 0.651 108 V HN 0.265 nan 8.190 nan 0.000 0.449 109 D N -0.775 119.586 120.400 -0.064 0.000 2.400 109 D HA 0.041 4.680 4.640 -0.001 0.000 0.243 109 D C 1.250 177.482 176.300 -0.113 0.000 1.184 109 D CA 0.514 54.471 54.000 -0.073 0.000 0.853 109 D CB 0.161 40.939 40.800 -0.037 0.000 0.944 109 D HN 0.398 nan 8.370 nan 0.000 0.501 110 T N -1.929 112.527 114.554 -0.165 0.000 2.992 110 T HA 0.079 4.429 4.350 -0.001 0.000 0.255 110 T C 0.670 174.899 174.700 -0.785 0.000 0.938 110 T CA -0.047 61.824 62.100 -0.382 0.000 0.895 110 T CB 0.364 69.068 68.868 -0.273 0.000 1.221 110 T HN 0.097 nan 8.240 nan 0.000 0.512 111 Y N 1.177 121.294 120.300 -0.304 0.000 2.585 111 Y HA 0.554 5.104 4.550 -0.001 0.000 0.272 111 Y C 1.227 177.005 175.900 -0.202 0.000 1.119 111 Y CA 0.110 58.017 58.100 -0.321 0.000 1.255 111 Y CB 1.210 39.316 38.460 -0.590 0.000 1.284 111 Y HN 0.272 nan 8.280 nan 0.000 0.499 112 G N 0.263 109.032 108.800 -0.052 0.000 2.435 112 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.603 112 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.603 112 G C -0.983 173.907 174.900 -0.015 0.000 1.496 112 G CA -0.578 44.499 45.100 -0.038 0.000 0.896 112 G HN -0.039 nan 8.290 nan 0.000 0.657 113 D N 0.462 120.847 120.400 -0.024 0.000 2.265 113 D HA -0.103 4.536 4.640 -0.001 0.000 0.208 113 D C 2.273 178.581 176.300 0.013 0.000 0.977 113 D CA 1.573 55.563 54.000 -0.015 0.000 0.871 113 D CB 0.197 40.981 40.800 -0.026 0.000 0.925 113 D HN 0.542 nan 8.370 nan 0.000 0.485 114 N N 0.365 119.074 118.700 0.015 0.000 2.424 114 N HA 0.026 4.765 4.740 -0.001 0.000 0.178 114 N C 1.445 176.988 175.510 0.056 0.000 1.060 114 N CA 0.743 53.808 53.050 0.026 0.000 0.901 114 N CB -0.267 38.228 38.487 0.014 0.000 0.979 114 N HN 0.095 nan 8.380 nan 0.000 0.451 115 A N -0.039 122.824 122.820 0.072 0.000 2.119 115 A HA 0.376 4.696 4.320 -0.001 0.000 0.216 115 A C 1.133 178.864 177.584 0.246 0.000 1.152 115 A CA 0.698 52.811 52.037 0.127 0.000 0.708 115 A CB -0.570 18.478 19.000 0.079 0.000 0.805 115 A HN 0.445 nan 8.150 nan 0.000 0.460 116 G N -1.084 107.845 108.800 0.215 0.000 2.519 116 G HA2 0.549 4.508 3.960 -0.001 0.000 0.307 116 G HA3 0.549 4.508 3.960 -0.001 0.000 0.307 116 G C -1.061 173.987 174.900 0.246 0.000 1.266 116 G CA -0.765 44.508 45.100 0.287 0.000 0.970 116 G HN 0.108 nan 8.290 nan 0.000 0.481 117 R N 1.034 121.679 120.500 0.242 0.000 2.312 117 R HA 0.350 4.690 4.340 -0.001 0.000 0.311 117 R C 1.621 177.956 176.300 0.059 0.000 1.004 117 R CA -0.826 55.340 56.100 0.110 0.000 0.902 117 R CB 1.250 31.573 30.300 0.039 0.000 1.073 117 R HN 0.527 nan 8.270 nan 0.000 0.457 118 I N 2.640 123.221 120.570 0.019 0.000 2.068 118 I HA -0.335 3.834 4.170 -0.001 0.000 0.238 118 I C 0.713 176.723 176.117 -0.178 0.000 1.046 118 I CA 1.784 63.052 61.300 -0.054 0.000 1.306 118 I CB 0.117 38.086 38.000 -0.053 0.000 1.023 118 I HN 0.545 nan 8.210 nan 0.000 0.399 119 L N 1.427 122.519 121.223 -0.217 0.000 2.191 119 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 119 L C 2.724 179.421 176.870 -0.288 0.000 1.103 119 L CA 1.949 56.575 54.840 -0.356 0.000 0.769 119 L CB -1.742 39.973 42.059 -0.574 0.000 0.908 119 L HN 0.388 nan 8.230 nan 0.000 0.438 120 A N -1.045 121.625 122.820 -0.251 0.000 2.121 120 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 120 A C 2.341 179.600 177.584 -0.542 0.000 1.154 120 A CA 1.316 53.186 52.037 -0.278 0.000 0.679 120 A CB -0.765 18.103 19.000 -0.220 0.000 0.795 120 A HN 0.429 nan 8.150 nan 0.000 0.458 121 G N -0.897 107.481 108.800 -0.702 0.000 2.490 121 G HA2 0.209 4.168 3.960 -0.001 0.000 0.211 121 G HA3 0.209 4.168 3.960 -0.001 0.000 0.211 121 G C 1.699 176.515 174.900 -0.140 0.000 1.159 121 G CA 0.902 45.572 45.100 -0.718 0.000 0.819 121 G HN 0.638 nan 8.290 nan 0.000 0.539 122 A N 1.052 123.785 122.820 -0.146 0.000 1.908 122 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 122 A C 2.303 179.870 177.584 -0.028 0.000 1.181 122 A CA 1.601 53.599 52.037 -0.066 0.000 0.627 122 A CB -0.478 18.425 19.000 -0.161 0.000 0.818 122 A HN 0.384 nan 8.150 nan 0.000 0.445 123 L N -0.379 120.808 121.223 -0.060 0.000 2.056 123 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 123 L C 2.595 179.481 176.870 0.027 0.000 1.078 123 L CA 2.504 57.347 54.840 0.005 0.000 0.749 123 L CB -1.406 40.683 42.059 0.051 0.000 0.901 123 L HN 0.393 nan 8.230 nan 0.000 0.433 124 A N -0.673 122.126 122.820 -0.036 0.000 1.978 124 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 124 A C 2.226 179.796 177.584 -0.022 0.000 1.170 124 A CA 2.295 54.311 52.037 -0.036 0.000 0.636 124 A CB -0.984 17.981 19.000 -0.059 0.000 0.810 124 A HN 0.535 nan 8.150 nan 0.000 0.448 125 T N -1.814 112.748 114.554 0.012 0.000 2.732 125 T HA -0.130 4.220 4.350 -0.001 0.000 0.261 125 T C 1.764 176.474 174.700 0.017 0.000 1.040 125 T CA 1.529 63.633 62.100 0.007 0.000 1.145 125 T CB -0.407 68.497 68.868 0.060 0.000 0.866 125 T HN 0.628 nan 8.240 nan 0.000 0.427 126 Y N 1.800 122.031 120.300 -0.114 0.000 2.483 126 Y HA -0.069 4.481 4.550 -0.001 0.000 0.291 126 Y C 1.990 177.637 175.900 -0.422 0.000 1.143 126 Y CA 1.052 59.035 58.100 -0.195 0.000 1.289 126 Y CB -0.265 38.124 38.460 -0.118 0.000 0.983 126 Y HN 0.255 nan 8.280 nan 0.000 0.556 127 Q N -0.248 119.463 119.800 -0.149 0.000 2.247 127 Q HA 0.082 4.422 4.340 -0.001 0.000 0.211 127 Q C 1.020 176.937 176.000 -0.139 0.000 0.861 127 Q CA 0.672 56.285 55.803 -0.317 0.000 0.949 127 Q CB 0.331 29.075 28.738 0.009 0.000 1.115 127 Q HN 0.590 nan 8.270 nan 0.000 0.507 128 S N 0.991 116.642 115.700 -0.082 0.000 3.350 128 S HA -0.275 4.194 4.470 -0.001 0.000 0.386 128 S C 0.079 174.782 174.600 0.172 0.000 0.994 128 S CA 1.086 59.313 58.200 0.045 0.000 1.164 128 S CB -1.834 61.415 63.200 0.081 0.000 0.898 128 S HN 0.616 nan 8.310 nan 0.000 0.468 129 E N 0.356 120.599 120.200 0.072 0.000 2.413 129 E HA 0.350 4.700 4.350 -0.001 0.000 0.263 129 E C -0.681 175.947 176.600 0.048 0.000 1.015 129 E CA -0.280 56.190 56.400 0.117 0.000 0.916 129 E CB 0.317 30.052 29.700 0.058 0.000 0.947 129 E HN 0.493 nan 8.360 nan 0.000 0.440 130 Y N 2.853 123.180 120.300 0.045 0.000 2.391 130 Y HA 0.304 4.853 4.550 -0.001 0.000 0.341 130 Y C -0.539 175.363 175.900 0.002 0.000 0.965 130 Y CA -0.787 57.342 58.100 0.049 0.000 1.067 130 Y CB 1.573 40.100 38.460 0.112 0.000 1.199 130 Y HN 0.441 nan 8.280 nan 0.000 0.450 131 L N 4.149 125.362 121.223 -0.016 0.000 2.268 131 L HA 0.573 4.912 4.340 -0.001 0.000 0.289 131 L C 0.196 176.967 176.870 -0.163 0.000 1.064 131 L CA -0.745 53.973 54.840 -0.203 0.000 0.824 131 L CB 0.619 42.240 42.059 -0.729 0.000 1.202 131 L HN 0.713 nan 8.230 nan 0.000 0.433 132 A N 3.476 126.135 122.820 -0.268 0.000 2.350 132 A HA 0.148 4.468 4.320 -0.001 0.000 0.293 132 A C -0.064 177.414 177.584 -0.177 0.000 1.231 132 A CA -0.307 51.320 52.037 -0.684 0.000 0.883 132 A CB -0.274 18.202 19.000 -0.874 0.000 1.133 132 A HN 0.797 nan 8.150 nan 0.000 0.533 133 H N 2.932 121.868 119.070 -0.223 0.000 2.722 133 H HA 0.255 4.810 4.556 -0.001 0.000 0.328 133 H C 1.024 176.233 175.328 -0.198 0.000 1.067 133 H CA 0.380 56.372 56.048 -0.093 0.000 1.447 133 H CB 0.182 29.955 29.762 0.019 0.000 1.469 133 H HN 1.029 nan 8.280 nan 0.000 0.544 134 R N 1.031 121.263 120.500 -0.446 0.000 1.377 134 R HA -0.264 4.076 4.340 -0.001 0.000 0.030 134 R C -0.245 175.921 176.300 -0.224 0.000 0.958 134 R CA 2.096 57.948 56.100 -0.414 0.000 1.957 134 R CB -0.751 29.230 30.300 -0.532 0.000 0.198 134 R HN 0.874 nan 8.270 nan 0.000 0.728 135 R N 0.732 121.112 120.500 -0.201 0.000 2.734 135 R HA 0.687 5.026 4.340 -0.001 0.000 0.271 135 R C -1.201 175.040 176.300 -0.098 0.000 1.021 135 R CA -0.822 55.214 56.100 -0.106 0.000 0.893 135 R CB 1.438 31.698 30.300 -0.066 0.000 1.244 135 R HN 0.312 nan 8.270 nan 0.000 0.464 136 I N 2.779 123.353 120.570 0.006 0.000 2.448 136 I HA 0.449 4.618 4.170 -0.001 0.000 0.281 136 I C -2.540 173.660 176.117 0.138 0.000 1.027 136 I CA -2.600 58.753 61.300 0.088 0.000 1.111 136 I CB 2.303 40.393 38.000 0.151 0.000 1.236 136 I HN 0.605 nan 8.210 nan 0.000 0.452 137 P HA 0.262 nan 4.420 nan 0.000 0.272 137 P C -2.428 174.919 177.300 0.079 0.000 1.223 137 P CA -1.143 61.992 63.100 0.058 0.000 0.784 137 P CB 0.384 32.105 31.700 0.035 0.000 0.923 138 P HA -0.183 nan 4.420 nan 0.000 0.217 138 P C 1.165 178.512 177.300 0.078 0.000 1.148 138 P CA 1.579 64.715 63.100 0.059 0.000 0.828 138 P CB -0.071 31.649 31.700 0.033 0.000 0.783 139 E N -1.018 119.209 120.200 0.045 0.000 2.267 139 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 139 E C 1.398 178.033 176.600 0.057 0.000 0.998 139 E CA 1.165 57.563 56.400 -0.002 0.000 0.830 139 E CB -0.888 28.782 29.700 -0.050 0.000 0.751 139 E HN 0.429 nan 8.360 nan 0.000 0.491 140 N N -0.675 118.125 118.700 0.166 0.000 2.415 140 N HA 0.136 4.876 4.740 -0.001 0.000 0.174 140 N C -0.229 175.478 175.510 0.328 0.000 1.048 140 N CA -0.026 53.177 53.050 0.254 0.000 0.895 140 N CB 0.387 38.999 38.487 0.208 0.000 1.036 140 N HN 0.075 nan 8.380 nan 0.000 0.449 141 I N 1.475 122.210 120.570 0.276 0.000 2.471 141 I HA 0.046 4.216 4.170 -0.001 0.000 0.294 141 I C 1.376 177.551 176.117 0.097 0.000 1.123 141 I CA 0.190 61.639 61.300 0.250 0.000 1.336 141 I CB 0.578 38.773 38.000 0.325 0.000 1.430 141 I HN 0.132 nan 8.210 nan 0.000 0.533 142 R N 5.905 126.336 120.500 -0.116 0.000 2.300 142 R HA 0.262 4.601 4.340 -0.001 0.000 0.199 142 R C 0.586 176.723 176.300 -0.273 0.000 0.920 142 R CA 0.203 55.961 56.100 -0.569 0.000 1.046 142 R CB 0.432 30.017 30.300 -1.191 0.000 0.984 142 R HN 0.718 nan 8.270 nan 0.000 0.493 143 R N -1.376 119.139 120.500 0.025 0.000 2.780 143 R HA 0.282 4.621 4.340 -0.001 0.000 0.280 143 R C -2.210 174.279 176.300 0.316 0.000 1.016 143 R CA -0.625 55.572 56.100 0.161 0.000 0.854 143 R CB 1.292 31.625 30.300 0.054 0.000 1.293 143 R HN -0.049 nan 8.270 nan 0.000 0.483 144 V N -0.108 119.909 119.914 0.173 0.000 3.232 144 V HA 0.725 4.844 4.120 -0.001 0.000 0.303 144 V C -1.786 174.210 176.094 -0.164 0.000 1.311 144 V CA -0.225 61.958 62.300 -0.196 0.000 1.061 144 V CB 2.785 34.264 31.823 -0.573 0.000 1.085 144 V HN 0.852 nan 8.190 nan 0.000 0.447 145 T N 3.627 118.021 114.554 -0.267 0.000 3.066 145 T HA 0.431 4.780 4.350 -0.001 0.000 0.318 145 T C -0.596 173.929 174.700 -0.293 0.000 0.979 145 T CA -0.347 61.639 62.100 -0.190 0.000 1.025 145 T CB 0.867 69.667 68.868 -0.113 0.000 1.002 145 T HN 0.785 nan 8.240 nan 0.000 0.453 146 R N 2.365 122.649 120.500 -0.361 0.000 2.438 146 R HA 0.532 4.872 4.340 -0.001 0.000 0.287 146 R C -1.006 175.091 176.300 -0.337 0.000 1.077 146 R CA -0.222 55.569 56.100 -0.515 0.000 1.034 146 R CB 0.444 30.426 30.300 -0.530 0.000 0.993 146 R HN 0.401 nan 8.270 nan 0.000 0.459 147 V N 6.287 125.946 119.914 -0.424 0.000 2.385 147 V HA 0.149 4.268 4.120 -0.001 0.000 0.277 147 V C -1.089 174.876 176.094 -0.215 0.000 1.012 147 V CA -0.754 61.413 62.300 -0.220 0.000 0.832 147 V CB 0.650 32.392 31.823 -0.135 0.000 1.028 147 V HN 0.674 nan 8.190 nan 0.000 0.436 148 Y N 4.268 124.465 120.300 -0.172 0.000 2.310 148 Y HA 0.713 5.263 4.550 -0.001 0.000 0.326 148 Y C -0.255 175.701 175.900 0.093 0.000 1.151 148 Y CA -0.164 57.878 58.100 -0.098 0.000 1.195 148 Y CB 1.125 39.530 38.460 -0.093 0.000 1.210 148 Y HN 0.768 nan 8.280 nan 0.000 0.483 149 H N 4.217 122.837 119.070 -0.749 0.000 2.894 149 H HA 0.349 4.904 4.556 -0.001 0.000 0.367 149 H C -1.799 173.178 175.328 -0.584 0.000 1.144 149 H CA -0.935 54.871 56.048 -0.404 0.000 1.180 149 H CB 1.156 30.867 29.762 -0.084 0.000 1.758 149 H HN 0.639 nan 8.280 nan 0.000 0.541 150 N N 2.683 120.832 118.700 -0.920 0.000 2.626 150 N HA 0.214 4.953 4.740 -0.001 0.000 0.242 150 N C 0.741 175.717 175.510 -0.890 0.000 1.005 150 N CA 0.248 53.034 53.050 -0.440 0.000 0.905 150 N CB 1.148 39.669 38.487 0.056 0.000 1.128 150 N HN 0.927 nan 8.380 nan 0.000 0.512 151 G N 2.218 110.635 108.800 -0.638 0.000 2.598 151 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.215 151 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.215 151 G C 1.225 176.033 174.900 -0.152 0.000 1.131 151 G CA 0.358 45.352 45.100 -0.176 0.000 0.785 151 G HN 0.543 nan 8.290 nan 0.000 0.539 152 I N 1.228 121.657 120.570 -0.235 0.000 2.333 152 I HA -0.006 4.163 4.170 -0.001 0.000 0.246 152 I C 2.853 178.930 176.117 -0.066 0.000 1.106 152 I CA 1.895 63.117 61.300 -0.131 0.000 1.411 152 I CB -0.150 37.776 38.000 -0.124 0.000 1.082 152 I HN 0.246 nan 8.210 nan 0.000 0.420 153 T N -3.167 111.346 114.554 -0.069 0.000 3.010 153 T HA 0.382 4.731 4.350 -0.001 0.000 0.257 153 T C 1.444 176.125 174.700 -0.032 0.000 1.020 153 T CA 0.296 62.379 62.100 -0.028 0.000 0.938 153 T CB 0.242 69.116 68.868 0.009 0.000 1.049 153 T HN 0.421 nan 8.240 nan 0.000 0.522 154 G N 1.405 110.156 108.800 -0.081 0.000 2.182 154 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.248 154 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.248 154 G C -0.429 174.487 174.900 0.027 0.000 1.042 154 G CA -0.047 45.064 45.100 0.017 0.000 0.775 154 G HN 0.662 nan 8.290 nan 0.000 0.501 155 E N 0.590 120.735 120.200 -0.090 0.000 2.133 155 E HA 0.488 4.838 4.350 -0.001 0.000 0.274 155 E C -0.242 176.423 176.600 0.108 0.000 0.930 155 E CA -0.351 56.070 56.400 0.036 0.000 0.770 155 E CB 1.233 30.978 29.700 0.075 0.000 1.104 155 E HN 0.179 nan 8.360 nan 0.000 0.403 156 T N 2.155 116.830 114.554 0.202 0.000 2.797 156 T HA 0.396 4.746 4.350 -0.001 0.000 0.279 156 T C -0.348 174.456 174.700 0.174 0.000 0.991 156 T CA -0.628 61.619 62.100 0.244 0.000 0.979 156 T CB 1.436 70.428 68.868 0.206 0.000 0.943 156 T HN 0.233 nan 8.240 nan 0.000 0.444 157 T N 2.984 117.656 114.554 0.195 0.000 2.864 157 T HA 0.394 4.744 4.350 -0.001 0.000 0.299 157 T C 0.024 174.767 174.700 0.072 0.000 1.011 157 T CA -0.597 61.580 62.100 0.127 0.000 0.975 157 T CB 1.051 69.996 68.868 0.128 0.000 0.962 157 T HN 0.499 nan 8.240 nan 0.000 0.448 158 T N 3.777 118.356 114.554 0.041 0.000 2.889 158 T HA 0.671 5.021 4.350 -0.001 0.000 0.291 158 T C -0.033 174.688 174.700 0.035 0.000 0.995 158 T CA -0.550 61.559 62.100 0.015 0.000 1.092 158 T CB 0.786 69.660 68.868 0.009 0.000 0.954 158 T HN 0.739 nan 8.240 nan 0.000 0.506 159 T N 1.169 115.748 114.554 0.042 0.000 3.578 159 T HA 0.335 4.684 4.350 -0.001 0.000 0.343 159 T C -1.197 173.622 174.700 0.198 0.000 1.126 159 T CA -1.033 61.162 62.100 0.158 0.000 1.092 159 T CB 1.077 70.118 68.868 0.289 0.000 1.160 159 T HN 0.519 nan 8.240 nan 0.000 0.469 160 E N 2.464 122.806 120.200 0.237 0.000 2.113 160 E HA 0.460 4.810 4.350 -0.001 0.000 0.273 160 E C -0.844 176.038 176.600 0.469 0.000 0.924 160 E CA -0.941 55.605 56.400 0.242 0.000 0.764 160 E CB 1.247 31.014 29.700 0.112 0.000 1.104 160 E HN 0.499 nan 8.360 nan 0.000 0.406 161 Y N 0.371 120.725 120.300 0.091 0.000 2.488 161 Y HA 0.460 5.010 4.550 -0.001 0.000 0.325 161 Y C 0.487 176.563 175.900 0.292 0.000 1.204 161 Y CA -1.913 56.293 58.100 0.176 0.000 1.229 161 Y CB 1.434 40.007 38.460 0.188 0.000 1.274 161 Y HN 0.264 nan 8.280 nan 0.000 0.493 162 S N 0.952 116.898 115.700 0.410 0.000 2.526 162 S HA 0.277 4.747 4.470 -0.001 0.000 0.293 162 S C -0.796 173.663 174.600 -0.234 0.000 1.092 162 S CA -1.018 57.252 58.200 0.117 0.000 0.980 162 S CB 1.648 64.865 63.200 0.027 0.000 1.048 162 S HN 0.543 nan 8.310 nan 0.000 0.483 163 N N 1.166 119.326 118.700 -0.900 0.000 2.514 163 N HA 0.403 5.142 4.740 -0.001 0.000 0.277 163 N C 0.712 176.021 175.510 -0.336 0.000 1.126 163 N CA -0.272 52.104 53.050 -1.123 0.000 0.978 163 N CB 1.399 39.095 38.487 -1.318 0.000 1.106 163 N HN 0.692 nan 8.380 nan 0.000 0.461 164 A N 4.578 127.289 122.820 -0.182 0.000 1.903 164 A HA 0.005 4.325 4.320 -0.001 0.000 0.213 164 A C 1.834 179.400 177.584 -0.029 0.000 1.185 164 A CA 0.732 52.738 52.037 -0.051 0.000 0.628 164 A CB -0.133 18.860 19.000 -0.012 0.000 0.830 164 A HN 0.791 nan 8.150 nan 0.000 0.446 165 R N -1.644 118.829 120.500 -0.046 0.000 2.241 165 R HA -0.098 4.242 4.340 -0.001 0.000 0.224 165 R C 0.192 176.477 176.300 -0.025 0.000 1.101 165 R CA 0.425 56.508 56.100 -0.028 0.000 0.995 165 R CB -0.542 29.749 30.300 -0.015 0.000 0.870 165 R HN 0.592 nan 8.270 nan 0.000 0.463 166 Y N 1.788 122.013 120.300 -0.124 0.000 2.804 166 Y HA -0.042 4.507 4.550 -0.001 0.000 0.338 166 Y C -0.256 175.607 175.900 -0.060 0.000 1.252 166 Y CA -0.258 57.785 58.100 -0.095 0.000 1.576 166 Y CB 0.384 38.771 38.460 -0.122 0.000 1.223 166 Y HN -0.297 nan 8.280 nan 0.000 0.536 167 V N 7.056 126.520 119.914 -0.749 0.000 2.432 167 V HA 0.176 4.295 4.120 -0.001 0.000 0.275 167 V C 0.127 175.627 176.094 -0.991 0.000 1.043 167 V CA -0.504 61.418 62.300 -0.630 0.000 0.925 167 V CB 1.279 32.906 31.823 -0.327 0.000 0.985 167 V HN 0.821 nan 8.190 nan 0.000 0.466 168 S N 5.274 120.602 115.700 -0.620 0.000 2.457 168 S HA 0.612 5.082 4.470 -0.001 0.000 0.289 168 S C -0.567 173.935 174.600 -0.163 0.000 1.163 168 S CA -0.515 57.474 58.200 -0.351 0.000 1.078 168 S CB 0.389 63.567 63.200 -0.036 0.000 0.987 168 S HN 0.818 nan 8.310 nan 0.000 0.482 169 Q N 2.361 122.099 119.800 -0.105 0.000 2.435 169 Q HA 0.328 4.667 4.340 -0.001 0.000 0.282 169 Q C -1.424 174.559 176.000 -0.027 0.000 1.020 169 Q CA -1.082 54.685 55.803 -0.060 0.000 0.820 169 Q CB 1.439 30.136 28.738 -0.070 0.000 1.436 169 Q HN 0.512 nan 8.270 nan 0.000 0.395 170 Q N 2.206 121.994 119.800 -0.019 0.000 2.389 170 Q HA 0.264 4.604 4.340 -0.001 0.000 0.244 170 Q C -0.395 175.592 176.000 -0.022 0.000 1.056 170 Q CA 0.223 56.017 55.803 -0.015 0.000 0.908 170 Q CB 0.825 29.558 28.738 -0.010 0.000 1.273 170 Q HN 0.761 nan 8.270 nan 0.000 0.471 171 T N 0.321 114.854 114.554 -0.035 0.000 2.864 171 T HA 0.856 5.206 4.350 -0.001 0.000 0.289 171 T C -0.106 174.552 174.700 -0.070 0.000 1.082 171 T CA -0.997 61.077 62.100 -0.044 0.000 1.009 171 T CB 2.322 71.160 68.868 -0.050 0.000 1.234 171 T HN 0.449 nan 8.240 nan 0.000 0.526 172 R N -0.654 119.805 120.500 -0.068 0.000 2.680 172 R HA 0.706 5.045 4.340 -0.001 0.000 0.269 172 R C -0.700 175.557 176.300 -0.071 0.000 1.026 172 R CA -1.030 55.017 56.100 -0.088 0.000 0.889 172 R CB 2.149 32.422 30.300 -0.044 0.000 1.241 172 R HN 0.985 nan 8.270 nan 0.000 0.463 173 A N 1.486 124.249 122.820 -0.095 0.000 2.466 173 A HA 0.041 4.360 4.320 -0.001 0.000 0.238 173 A C 0.105 177.749 177.584 0.101 0.000 1.074 173 A CA -0.091 51.951 52.037 0.008 0.000 0.774 173 A CB 0.077 19.110 19.000 0.056 0.000 1.015 173 A HN 0.634 nan 8.150 nan 0.000 0.498 174 N N 1.903 120.688 118.700 0.142 0.000 2.438 174 N HA 0.095 4.834 4.740 -0.001 0.000 0.267 174 N C -1.292 174.364 175.510 0.242 0.000 1.222 174 N CA -1.732 51.443 53.050 0.209 0.000 0.930 174 N CB 0.861 39.547 38.487 0.331 0.000 1.083 174 N HN 0.334 nan 8.380 nan 0.000 0.476 175 P HA -0.087 nan 4.420 nan 0.000 0.221 175 P C -0.491 176.893 177.300 0.140 0.000 1.150 175 P CA 0.751 63.936 63.100 0.142 0.000 0.800 175 P CB 0.264 32.024 31.700 0.099 0.000 0.787 176 N N 1.759 120.557 118.700 0.163 0.000 2.442 176 N HA 0.189 4.928 4.740 -0.001 0.000 0.265 176 N C -2.354 173.240 175.510 0.141 0.000 1.138 176 N CA -1.325 51.802 53.050 0.128 0.000 0.956 176 N CB -0.138 38.416 38.487 0.112 0.000 1.067 176 N HN 0.138 nan 8.380 nan 0.000 0.474 177 P HA -0.030 nan 4.420 nan 0.000 0.267 177 P C -0.359 176.920 177.300 -0.036 0.000 1.200 177 P CA 0.017 63.148 63.100 0.052 0.000 0.772 177 P CB 0.293 32.014 31.700 0.035 0.000 0.855 178 Y N 2.297 122.420 120.300 -0.294 0.000 2.359 178 Y HA 0.228 4.778 4.550 -0.001 0.000 0.330 178 Y C 0.095 175.889 175.900 -0.176 0.000 1.143 178 Y CA 0.168 57.979 58.100 -0.482 0.000 1.318 178 Y CB 0.105 38.203 38.460 -0.602 0.000 1.234 178 Y HN 0.251 nan 8.280 nan 0.000 0.522 179 T N 4.009 118.223 114.554 -0.565 0.000 2.771 179 T HA 0.551 4.901 4.350 -0.001 0.000 0.281 179 T C -0.287 174.166 174.700 -0.412 0.000 0.982 179 T CA -0.864 61.041 62.100 -0.324 0.000 0.978 179 T CB 1.046 69.805 68.868 -0.181 0.000 0.930 179 T HN 0.542 nan 8.240 nan 0.000 0.447 180 S N 1.495 117.117 115.700 -0.131 0.000 2.718 180 S HA 0.712 5.182 4.470 -0.001 0.000 0.300 180 S C 0.169 174.779 174.600 0.017 0.000 1.117 180 S CA -1.029 57.130 58.200 -0.069 0.000 1.002 180 S CB 1.512 64.746 63.200 0.055 0.000 1.092 180 S HN 0.685 nan 8.310 nan 0.000 0.542 181 R N 1.105 121.599 120.500 -0.010 0.000 2.543 181 R HA 0.343 4.683 4.340 -0.001 0.000 0.268 181 R C 0.115 176.271 176.300 -0.241 0.000 1.067 181 R CA -0.660 55.428 56.100 -0.021 0.000 1.142 181 R CB 0.373 30.680 30.300 0.011 0.000 1.110 181 R HN 0.611 nan 8.270 nan 0.000 0.549 182 R N 1.176 121.417 120.500 -0.431 0.000 2.623 182 R HA 0.040 4.379 4.340 -0.001 0.000 0.271 182 R C -0.380 175.848 176.300 -0.120 0.000 1.043 182 R CA 0.334 56.074 56.100 -0.600 0.000 1.083 182 R CB 0.418 30.557 30.300 -0.269 0.000 0.974 182 R HN 0.691 nan 8.270 nan 0.000 0.436 183 S N 1.788 117.507 115.700 0.031 0.000 2.593 183 S HA 0.107 4.577 4.470 -0.001 0.000 0.269 183 S C 1.001 175.628 174.600 0.044 0.000 1.334 183 S CA -0.280 57.965 58.200 0.074 0.000 1.015 183 S CB 1.125 64.392 63.200 0.112 0.000 0.912 183 S HN 0.531 nan 8.310 nan 0.000 0.541 184 V N 1.035 120.975 119.914 0.044 0.000 3.612 184 V HA 0.572 4.692 4.120 -0.001 0.000 0.268 184 V C 0.877 176.996 176.094 0.042 0.000 1.365 184 V CA 0.282 62.605 62.300 0.038 0.000 1.044 184 V CB -1.051 30.792 31.823 0.033 0.000 0.820 184 V HN 0.902 nan 8.190 nan 0.000 0.444 185 A N 1.926 124.776 122.820 0.050 0.000 2.445 185 A HA 0.532 4.852 4.320 -0.001 0.000 0.242 185 A C 0.815 178.429 177.584 0.050 0.000 1.075 185 A CA 0.593 52.660 52.037 0.051 0.000 0.777 185 A CB 0.046 19.082 19.000 0.060 0.000 1.013 185 A HN 1.040 nan 8.150 nan 0.000 0.493 186 S N 1.890 117.617 115.700 0.045 0.000 3.483 186 S HA 0.431 4.901 4.470 -0.001 0.000 0.274 186 S C -0.258 174.366 174.600 0.040 0.000 1.289 186 S CA -0.455 57.767 58.200 0.036 0.000 0.938 186 S CB -0.763 62.455 63.200 0.029 0.000 1.453 186 S HN 0.396 nan 8.310 nan 0.000 0.494 187 I N 2.988 123.584 120.570 0.042 0.000 2.496 187 I HA 0.095 4.264 4.170 -0.001 0.000 0.285 187 I C 1.221 177.333 176.117 -0.007 0.000 1.080 187 I CA 0.073 61.400 61.300 0.046 0.000 1.404 187 I CB 1.242 39.276 38.000 0.057 0.000 1.403 187 I HN 0.399 nan 8.210 nan 0.000 0.539 188 V N 4.436 124.316 119.914 -0.056 0.000 2.825 188 V HA 0.468 4.587 4.120 -0.001 0.000 0.246 188 V C 0.971 176.857 176.094 -0.348 0.000 1.068 188 V CA 1.039 63.192 62.300 -0.245 0.000 1.088 188 V CB -0.626 30.937 31.823 -0.433 0.000 0.733 188 V HN 0.959 nan 8.190 nan 0.000 0.468 189 G N -0.816 107.842 108.800 -0.237 0.000 2.342 189 G HA2 0.380 4.340 3.960 -0.001 0.000 0.297 189 G HA3 0.380 4.340 3.960 -0.001 0.000 0.297 189 G C -1.117 173.927 174.900 0.241 0.000 1.313 189 G CA -0.276 44.784 45.100 -0.066 0.000 0.830 189 G HN -0.099 nan 8.290 nan 0.000 0.506 190 T N 1.602 116.303 114.554 0.246 0.000 2.729 190 T HA 0.477 4.826 4.350 -0.001 0.000 0.296 190 T C 0.519 175.383 174.700 0.273 0.000 0.928 190 T CA -0.069 62.164 62.100 0.222 0.000 1.045 190 T CB 0.653 69.620 68.868 0.164 0.000 0.902 190 T HN 0.392 nan 8.240 nan 0.000 0.500 191 L N 3.906 125.219 121.223 0.150 0.000 2.349 191 L HA 0.638 4.977 4.340 -0.001 0.000 0.275 191 L C -0.042 176.805 176.870 -0.037 0.000 1.115 191 L CA -0.386 54.440 54.840 -0.022 0.000 0.820 191 L CB 1.097 43.108 42.059 -0.080 0.000 1.135 191 L HN 0.370 nan 8.230 nan 0.000 0.445 192 V N 4.416 124.272 119.914 -0.097 0.000 3.000 192 V HA 0.342 4.461 4.120 -0.001 0.000 0.300 192 V C -0.538 175.462 176.094 -0.157 0.000 1.251 192 V CA -0.719 61.493 62.300 -0.146 0.000 0.972 192 V CB 2.564 34.229 31.823 -0.263 0.000 1.065 192 V HN 0.823 nan 8.190 nan 0.000 0.431 193 R N 4.857 125.278 120.500 -0.133 0.000 2.539 193 R HA 0.440 4.780 4.340 -0.001 0.000 0.275 193 R C -0.279 175.945 176.300 -0.126 0.000 1.077 193 R CA -0.538 55.503 56.100 -0.098 0.000 1.097 193 R CB 0.878 31.146 30.300 -0.053 0.000 1.018 193 R HN 0.659 nan 8.270 nan 0.000 0.483 194 M N 1.964 121.506 119.600 -0.098 0.000 2.267 194 M HA 0.220 4.699 4.480 -0.001 0.000 0.303 194 M C 0.128 176.378 176.300 -0.084 0.000 1.164 194 M CA -0.364 54.871 55.300 -0.108 0.000 1.060 194 M CB 0.639 33.184 32.600 -0.091 0.000 1.455 194 M HN 0.835 nan 8.290 nan 0.000 0.483 195 A N 2.715 125.476 122.820 -0.099 0.000 1.592 195 A HA -0.093 4.227 4.320 -0.001 0.000 0.235 195 A C -2.027 175.469 177.584 -0.146 0.000 1.158 195 A CA -0.114 51.852 52.037 -0.118 0.000 0.820 195 A CB -2.013 16.927 19.000 -0.099 0.000 1.142 195 A HN 0.504 nan 8.150 nan 0.000 0.258 196 P HA 0.459 nan 4.420 nan 0.000 0.279 196 P C -0.189 177.086 177.300 -0.042 0.000 1.276 196 P CA -0.603 62.433 63.100 -0.106 0.000 0.801 196 P CB 0.820 32.476 31.700 -0.074 0.000 1.127 197 V N 0.923 120.815 119.914 -0.037 0.000 2.479 197 V HA 0.135 4.254 4.120 -0.001 0.000 0.281 197 V C 0.417 176.507 176.094 -0.007 0.000 1.031 197 V CA 0.297 62.487 62.300 -0.183 0.000 1.038 197 V CB 0.502 32.027 31.823 -0.497 0.000 0.981 197 V HN 0.239 nan 8.190 nan 0.000 0.478 198 V N 3.552 123.416 119.914 -0.084 0.000 2.841 198 V HA 0.619 4.738 4.120 -0.001 0.000 0.310 198 V C 0.603 176.643 176.094 -0.090 0.000 1.090 198 V CA -0.771 61.511 62.300 -0.031 0.000 0.930 198 V CB 1.788 33.452 31.823 -0.265 0.000 1.014 198 V HN 0.868 nan 8.190 nan 0.000 0.425 199 G N 1.888 110.668 108.800 -0.034 0.000 2.254 199 G HA2 0.363 4.322 3.960 -0.001 0.000 0.253 199 G HA3 0.363 4.322 3.960 -0.001 0.000 0.253 199 G C 1.148 175.998 174.900 -0.082 0.000 1.246 199 G CA 0.356 45.418 45.100 -0.063 0.000 0.946 199 G HN 1.367 nan 8.290 nan 0.000 0.474 200 A N 2.305 125.084 122.820 -0.069 0.000 1.971 200 A HA -0.243 4.077 4.320 -0.001 0.000 0.222 200 A C 2.569 180.164 177.584 0.017 0.000 1.182 200 A CA 2.163 54.186 52.037 -0.023 0.000 0.649 200 A CB -0.735 18.260 19.000 -0.008 0.000 0.818 200 A HN 0.718 nan 8.150 nan 0.000 0.458 201 c N -1.662 116.906 118.600 -0.054 0.000 2.548 201 c HA -0.058 4.511 4.570 -0.001 0.000 0.284 201 c C 2.689 176.734 174.090 -0.075 0.000 1.252 201 c CA 1.215 57.503 56.329 -0.068 0.000 1.725 201 c CB -1.244 41.154 42.510 -0.188 0.000 2.098 201 c HN 0.767 nan 8.230 nan 0.000 0.471 202 M N 1.540 121.097 119.600 -0.073 0.000 2.110 202 M HA -0.258 4.221 4.480 -0.001 0.000 0.257 202 M C 2.303 178.563 176.300 -0.065 0.000 1.071 202 M CA 2.668 57.933 55.300 -0.059 0.000 1.096 202 M CB -0.450 32.123 32.600 -0.045 0.000 1.300 202 M HN 0.407 nan 8.290 nan 0.000 0.411 203 A N -0.215 122.526 122.820 -0.133 0.000 1.978 203 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 203 A C 2.134 179.788 177.584 0.116 0.000 1.170 203 A CA 1.907 53.865 52.037 -0.131 0.000 0.636 203 A CB -0.655 18.239 19.000 -0.178 0.000 0.810 203 A HN 0.640 nan 8.150 nan 0.000 0.448 204 R N -1.127 119.462 120.500 0.148 0.000 2.223 204 R HA 0.048 4.388 4.340 -0.001 0.000 0.198 204 R C 2.023 178.573 176.300 0.416 0.000 0.984 204 R CA 0.689 56.971 56.100 0.304 0.000 1.018 204 R CB -0.036 30.509 30.300 0.409 0.000 0.945 204 R HN 0.672 nan 8.270 nan 0.000 0.479 205 Q N -0.496 119.410 119.800 0.178 0.000 2.378 205 Q HA 0.040 4.380 4.340 -0.001 0.000 0.205 205 Q C 1.798 177.922 176.000 0.207 0.000 0.954 205 Q CA 0.920 56.758 55.803 0.059 0.000 0.901 205 Q CB 0.286 28.819 28.738 -0.341 0.000 0.981 205 Q HN 0.255 nan 8.270 nan 0.000 0.483 206 A N 1.074 124.054 122.820 0.268 0.000 1.968 206 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 206 A C 0.869 178.652 177.584 0.332 0.000 1.169 206 A CA 0.624 52.873 52.037 0.353 0.000 0.638 206 A CB 0.087 19.465 19.000 0.629 0.000 0.812 206 A HN 0.133 nan 8.150 nan 0.000 0.446 207 E N 0.757 121.156 120.200 0.332 0.000 2.390 207 E HA 0.429 4.778 4.350 -0.001 0.000 0.261 207 E C 0.145 176.885 176.600 0.233 0.000 1.076 207 E CA 0.599 57.163 56.400 0.272 0.000 0.905 207 E CB 0.963 30.810 29.700 0.246 0.000 0.984 207 E HN 0.512 nan 8.360 nan 0.000 0.427 208 S N -0.815 114.989 115.700 0.173 0.000 2.800 208 S HA 0.352 4.822 4.470 -0.001 0.000 0.293 208 S C -0.786 173.871 174.600 0.095 0.000 1.209 208 S CA -0.906 57.374 58.200 0.132 0.000 0.884 208 S CB 0.580 63.848 63.200 0.113 0.000 1.244 208 S HN 0.362 nan 8.310 nan 0.000 0.540 209 S N 0.895 116.635 115.700 0.068 0.000 2.592 209 S HA 0.689 5.158 4.470 -0.001 0.000 0.305 209 S C -0.355 174.273 174.600 0.046 0.000 1.118 209 S CA -0.415 57.816 58.200 0.051 0.000 1.075 209 S CB -0.986 62.234 63.200 0.035 0.000 1.107 209 S HN 0.903 nan 8.310 nan 0.000 0.503 222 A N 1.917 124.745 122.820 0.013 0.000 2.363 222 A HA 0.470 4.790 4.320 -0.001 0.000 0.270 222 A C -0.069 177.523 177.584 0.013 0.000 1.121 222 A CA -0.157 51.885 52.037 0.009 0.000 0.800 222 A CB 0.315 19.313 19.000 -0.003 0.000 1.052 222 A HN 0.574 nan 8.150 nan 0.000 0.493 223 M N 3.984 123.596 119.600 0.020 0.000 2.105 223 M HA 0.255 4.735 4.480 -0.001 0.000 0.350 223 M C -0.708 175.592 176.300 -0.000 0.000 1.308 223 M CA -0.237 55.078 55.300 0.026 0.000 1.108 223 M CB 0.463 33.096 32.600 0.056 0.000 1.622 223 M HN 0.417 nan 8.290 nan 0.000 0.468 224 V N 7.697 127.604 119.914 -0.011 0.000 2.409 224 V HA 0.064 4.183 4.120 -0.001 0.000 0.270 224 V C -0.032 176.030 176.094 -0.053 0.000 1.019 224 V CA 0.353 62.632 62.300 -0.035 0.000 1.066 224 V CB -0.203 31.598 31.823 -0.036 0.000 1.021 224 V HN 0.696 nan 8.190 nan 0.000 0.476 225 L N 6.553 127.729 121.223 -0.078 0.000 2.296 225 L HA 0.596 4.936 4.340 -0.001 0.000 0.286 225 L C -0.199 176.562 176.870 -0.182 0.000 1.023 225 L CA -0.317 54.454 54.840 -0.115 0.000 0.812 225 L CB 1.779 43.771 42.059 -0.111 0.000 1.223 225 L HN 0.355 nan 8.230 nan 0.000 0.421 226 V N 3.123 122.930 119.914 -0.180 0.000 2.960 226 V HA 0.402 4.522 4.120 -0.001 0.000 0.315 226 V C -0.994 174.998 176.094 -0.171 0.000 1.087 226 V CA -0.508 61.683 62.300 -0.181 0.000 0.982 226 V CB 2.485 34.252 31.823 -0.093 0.000 1.039 226 V HN 0.397 nan 8.190 nan 0.000 0.437 227 Y N 5.176 125.497 120.300 0.035 0.000 2.585 227 Y HA 0.179 4.729 4.550 -0.001 0.000 0.354 227 Y C 0.859 176.842 175.900 0.139 0.000 1.024 227 Y CA -0.246 57.899 58.100 0.076 0.000 1.321 227 Y CB -0.280 38.225 38.460 0.075 0.000 1.151 227 Y HN 0.717 nan 8.280 nan 0.000 0.525 228 Y N 2.023 122.402 120.300 0.131 0.000 2.144 228 Y HA -0.404 4.146 4.550 -0.001 0.000 0.277 228 Y C 1.656 177.605 175.900 0.082 0.000 1.229 228 Y CA 2.323 60.455 58.100 0.052 0.000 1.144 228 Y CB -0.151 38.307 38.460 -0.004 0.000 0.953 228 Y HN 0.586 nan 8.280 nan 0.000 0.515 229 E N -0.569 119.815 120.200 0.307 0.000 2.077 229 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 229 E C 2.374 179.120 176.600 0.243 0.000 0.989 229 E CA 1.667 58.176 56.400 0.182 0.000 0.800 229 E CB -0.604 29.151 29.700 0.091 0.000 0.746 229 E HN 0.531 nan 8.360 nan 0.000 0.452 230 S N 0.793 116.661 115.700 0.279 0.000 2.462 230 S HA -0.154 4.315 4.470 -0.001 0.000 0.243 230 S C 1.704 176.573 174.600 0.448 0.000 1.003 230 S CA 1.297 59.697 58.200 0.333 0.000 0.970 230 S CB -0.372 63.000 63.200 0.287 0.000 0.762 230 S HN 0.452 nan 8.310 nan 0.000 0.510 231 I N -2.088 118.696 120.570 0.357 0.000 4.526 231 I HA 0.533 4.703 4.170 -0.001 0.000 0.330 231 I C 1.765 178.059 176.117 0.296 0.000 1.323 231 I CA 0.468 61.982 61.300 0.358 0.000 1.218 231 I CB -0.951 37.156 38.000 0.178 0.000 1.233 231 I HN 0.140 nan 8.210 nan 0.000 0.430 232 A N 1.125 124.105 122.820 0.266 0.000 2.042 232 A HA -0.161 4.159 4.320 -0.001 0.000 0.222 232 A C 0.520 178.093 177.584 -0.019 0.000 1.167 232 A CA 1.466 53.569 52.037 0.110 0.000 0.649 232 A CB -0.881 18.088 19.000 -0.052 0.000 0.809 232 A HN 0.555 nan 8.150 nan 0.000 0.457 233 Y N 0.186 120.529 120.300 0.072 0.000 2.341 233 Y HA 0.396 4.945 4.550 -0.001 0.000 0.338 233 Y C 0.798 176.738 175.900 0.067 0.000 0.965 233 Y CA -0.565 57.544 58.100 0.016 0.000 1.108 233 Y CB 1.518 39.936 38.460 -0.070 0.000 1.180 233 Y HN 0.216 nan 8.280 nan 0.000 0.458 234 S N 2.482 118.320 115.700 0.230 0.000 2.563 234 S HA 0.268 4.738 4.470 -0.001 0.000 0.284 234 S C -0.409 174.332 174.600 0.235 0.000 1.331 234 S CA -0.483 57.873 58.200 0.259 0.000 1.047 234 S CB 0.372 63.669 63.200 0.162 0.000 0.859 234 S HN 0.356 nan 8.310 nan 0.000 0.514 235 F N 0.000 119.986 119.950 0.060 0.000 2.286 235 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 235 F CA 0.000 58.026 58.000 0.043 0.000 1.383 235 F CB 0.000 39.022 39.000 0.036 0.000 1.145 235 F HN 0.000 nan 8.300 nan 0.000 0.574