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 1rmq_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.005 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.204 63.200 0.006 0.000 0.593 5 P HA 0.371 nan 4.420 nan 0.000 0.271 5 P C 0.706 178.008 177.300 0.003 0.000 1.218 5 P CA -0.608 62.494 63.100 0.003 0.000 0.780 5 P CB 0.340 32.042 31.700 0.003 0.000 0.901 6 L N 1.229 122.454 121.223 0.002 0.000 2.046 6 L HA -0.022 4.309 4.340 -0.015 0.000 0.208 6 L C 0.336 177.207 176.870 0.002 0.000 1.077 6 L CA 1.709 56.550 54.840 0.002 0.000 0.747 6 L CB -0.356 41.704 42.059 0.002 0.000 0.896 6 L HN 0.377 nan 8.230 nan 0.000 0.432 7 N N 0.211 118.912 118.700 0.002 0.000 2.746 7 N HA 0.265 4.996 4.740 -0.015 0.000 0.250 7 N C -1.794 173.717 175.510 0.002 0.000 1.146 7 N CA -0.668 52.383 53.050 0.001 0.000 0.828 7 N CB 1.101 39.588 38.487 0.001 0.000 1.158 7 N HN 0.222 nan 8.380 nan 0.000 0.519 8 P HA 0.002 nan 4.420 nan 0.000 0.223 8 P C 0.875 178.176 177.300 0.003 0.000 1.151 8 P CA 0.706 63.807 63.100 0.003 0.000 0.787 8 P CB 0.531 32.233 31.700 0.004 0.000 0.788 9 G N -0.625 108.176 108.800 0.002 0.000 2.740 9 G HA2 -0.100 3.851 3.960 -0.015 0.000 0.250 9 G HA3 -0.100 3.851 3.960 -0.015 0.000 0.250 9 G C -0.323 174.579 174.900 0.003 0.000 1.358 9 G CA 0.126 45.227 45.100 0.002 0.000 0.897 9 G HN 0.667 nan 8.290 nan 0.000 0.567 10 T N -1.368 113.187 114.554 0.003 0.000 2.658 10 T HA 0.617 4.958 4.350 -0.015 0.000 0.306 10 T C -0.923 173.779 174.700 0.003 0.000 1.544 10 T CA 0.732 62.834 62.100 0.004 0.000 0.991 10 T CB 1.212 70.082 68.868 0.004 0.000 1.774 10 T HN 2.261 nan 8.240 nan 0.000 0.479 11 N N -0.819 117.883 118.700 0.004 0.000 2.825 11 N HA 0.434 5.165 4.740 -0.015 0.000 0.253 11 N C 0.117 175.630 175.510 0.005 0.000 1.426 11 N CA -0.468 52.584 53.050 0.004 0.000 0.851 11 N CB 1.079 39.568 38.487 0.004 0.000 1.470 11 N HN 0.330 nan 8.380 nan 0.000 0.517 12 V N -0.214 119.703 119.914 0.004 0.000 2.970 12 V HA 0.066 4.177 4.120 -0.015 0.000 0.260 12 V C 1.956 178.054 176.094 0.006 0.000 1.100 12 V CA 2.018 64.321 62.300 0.004 0.000 1.122 12 V CB -1.123 30.702 31.823 0.003 0.000 0.721 12 V HN 0.836 nan 8.190 nan 0.000 0.483 13 A N 0.348 123.172 122.820 0.007 0.000 1.898 13 A HA -0.203 4.108 4.320 -0.015 0.000 0.216 13 A C 2.263 179.853 177.584 0.010 0.000 1.181 13 A CA 1.840 53.882 52.037 0.008 0.000 0.620 13 A CB -0.528 18.477 19.000 0.008 0.000 0.819 13 A HN 0.544 nan 8.150 nan 0.000 0.442 14 R N -0.171 120.335 120.500 0.010 0.000 2.092 14 R HA 0.040 4.371 4.340 -0.015 0.000 0.231 14 R C 1.863 178.170 176.300 0.013 0.000 1.119 14 R CA 1.341 57.448 56.100 0.011 0.000 0.970 14 R CB -0.537 29.769 30.300 0.010 0.000 0.864 14 R HN 0.487 nan 8.270 nan 0.000 0.440 15 L N -0.283 120.946 121.223 0.009 0.000 2.093 15 L HA -0.030 4.301 4.340 -0.015 0.000 0.208 15 L C 2.334 179.209 176.870 0.010 0.000 1.085 15 L CA 1.282 56.127 54.840 0.008 0.000 0.755 15 L CB -0.415 41.647 42.059 0.005 0.000 0.904 15 L HN 0.330 nan 8.230 nan 0.000 0.435 16 A N -1.093 121.734 122.820 0.011 0.000 2.169 16 A HA -0.052 4.259 4.320 -0.015 0.000 0.212 16 A C 1.092 178.688 177.584 0.020 0.000 1.153 16 A CA -0.077 51.968 52.037 0.012 0.000 0.756 16 A CB -0.321 18.686 19.000 0.011 0.000 0.813 16 A HN 0.359 nan 8.150 nan 0.000 0.471 17 E N 0.977 121.191 120.200 0.023 0.000 2.384 17 E HA 0.126 4.467 4.350 -0.015 0.000 0.266 17 E C -0.747 175.880 176.600 0.045 0.000 1.012 17 E CA 0.074 56.492 56.400 0.030 0.000 0.901 17 E CB 0.303 30.019 29.700 0.026 0.000 0.967 17 E HN 0.295 nan 8.360 nan 0.000 0.435 18 Q N 1.414 121.247 119.800 0.055 0.000 2.365 18 Q HA 0.461 4.792 4.340 -0.015 0.000 0.269 18 Q C -0.905 175.147 176.000 0.086 0.000 1.061 18 Q CA -0.752 55.104 55.803 0.088 0.000 0.816 18 Q CB 2.091 30.889 28.738 0.100 0.000 1.325 18 Q HN 0.626 nan 8.270 nan 0.000 0.446 19 A N 3.530 126.417 122.820 0.111 0.000 2.371 19 A HA 0.509 4.820 4.320 -0.015 0.000 0.257 19 A C -1.925 175.698 177.584 0.065 0.000 1.089 19 A CA -1.031 51.050 52.037 0.072 0.000 0.794 19 A CB -0.221 18.818 19.000 0.065 0.000 1.029 19 A HN 0.418 nan 8.150 nan 0.000 0.488 20 P HA 0.312 nan 4.420 nan 0.000 0.266 20 P C -0.971 176.288 177.300 -0.069 0.000 1.586 20 P CA 0.318 63.415 63.100 -0.005 0.000 1.088 20 P CB -0.007 31.686 31.700 -0.012 0.000 1.584 21 I N 2.078 122.570 120.570 -0.130 0.000 2.569 21 I HA 0.191 4.352 4.170 -0.015 0.000 0.296 21 I C 0.578 176.538 176.117 -0.262 0.000 1.028 21 I CA -0.904 60.183 61.300 -0.355 0.000 1.082 21 I CB 1.869 39.341 38.000 -0.880 0.000 1.264 21 I HN 0.408 nan 8.210 nan 0.000 0.429 22 H N 5.291 124.193 119.070 -0.279 0.000 3.198 22 H HA 0.134 4.681 4.556 -0.015 0.000 0.255 22 H C -0.871 174.371 175.328 -0.143 0.000 1.729 22 H CA -0.446 55.524 56.048 -0.130 0.000 1.495 22 H CB 0.087 29.800 29.762 -0.081 0.000 1.807 22 H HN 0.417 nan 8.280 nan 0.000 0.554 23 W N 4.357 125.761 121.300 0.173 0.000 2.190 23 W HA 0.280 4.931 4.660 -0.016 0.000 0.330 23 W C -0.191 176.413 176.519 0.142 0.000 1.299 23 W CA -0.367 57.049 57.345 0.118 0.000 1.215 23 W CB 0.707 30.211 29.460 0.073 0.000 1.147 23 W HN 0.223 nan 8.180 nan 0.000 0.563 24 V N -0.074 120.069 119.914 0.382 0.000 3.159 24 V HA 0.784 4.895 4.120 -0.015 0.000 0.308 24 V C -0.247 175.962 176.094 0.191 0.000 1.190 24 V CA -1.224 61.223 62.300 0.244 0.000 1.037 24 V CB 1.334 33.252 31.823 0.158 0.000 1.060 24 V HN 0.530 nan 8.190 nan 0.000 0.437 25 S N 0.510 116.288 115.700 0.130 0.000 2.681 25 S HA 0.621 5.082 4.470 -0.015 0.000 0.299 25 S C 0.825 175.468 174.600 0.071 0.000 1.113 25 S CA -0.099 58.153 58.200 0.086 0.000 1.013 25 S CB 1.509 64.744 63.200 0.058 0.000 1.076 25 S HN 1.055 nan 8.310 nan 0.000 0.534 26 V N 1.408 121.350 119.914 0.046 0.000 2.332 26 V HA -0.182 3.929 4.120 -0.015 0.000 0.248 26 V C 2.951 179.059 176.094 0.023 0.000 1.055 26 V CA 2.449 64.767 62.300 0.030 0.000 1.038 26 V CB -1.722 30.103 31.823 0.003 0.000 0.651 26 V HN 1.013 nan 8.190 nan 0.000 0.450 27 A N -0.982 121.852 122.820 0.024 0.000 1.933 27 A HA -0.278 4.033 4.320 -0.015 0.000 0.218 27 A C 2.193 179.795 177.584 0.030 0.000 1.175 27 A CA 1.890 53.939 52.037 0.020 0.000 0.628 27 A CB -0.428 18.584 19.000 0.020 0.000 0.814 27 A HN 0.626 nan 8.150 nan 0.000 0.444 28 Q N -0.616 119.212 119.800 0.047 0.000 2.079 28 Q HA -0.053 4.278 4.340 -0.015 0.000 0.200 28 Q C 2.005 178.038 176.000 0.055 0.000 0.974 28 Q CA 1.389 57.227 55.803 0.057 0.000 0.840 28 Q CB -0.263 28.524 28.738 0.082 0.000 0.898 28 Q HN 0.742 nan 8.270 nan 0.000 0.430 29 I N 0.624 121.230 120.570 0.059 0.000 2.142 29 I HA -0.295 3.866 4.170 -0.015 0.000 0.240 29 I C 2.468 178.605 176.117 0.033 0.000 1.078 29 I CA 1.334 62.671 61.300 0.061 0.000 1.343 29 I CB -0.265 37.798 38.000 0.104 0.000 1.046 29 I HN 0.288 nan 8.210 nan 0.000 0.405 30 E N 1.260 121.465 120.200 0.007 0.000 2.085 30 E HA -0.305 4.037 4.350 -0.015 0.000 0.194 30 E C 2.057 178.659 176.600 0.003 0.000 0.994 30 E CA 1.611 58.000 56.400 -0.019 0.000 0.801 30 E CB -0.195 29.485 29.700 -0.034 0.000 0.743 30 E HN 0.421 nan 8.360 nan 0.000 0.453 31 N N 0.047 118.756 118.700 0.015 0.000 2.166 31 N HA -0.181 4.550 4.740 -0.015 0.000 0.186 31 N C 1.897 177.422 175.510 0.024 0.000 1.019 31 N CA 1.681 54.743 53.050 0.020 0.000 0.856 31 N CB -0.125 38.377 38.487 0.025 0.000 0.993 31 N HN 0.223 nan 8.380 nan 0.000 0.426 32 S N 0.011 115.729 115.700 0.030 0.000 2.507 32 S HA 0.005 4.466 4.470 -0.015 0.000 0.235 32 S C 1.755 176.372 174.600 0.027 0.000 0.988 32 S CA 0.402 58.621 58.200 0.032 0.000 0.944 32 S CB -0.153 63.069 63.200 0.037 0.000 0.762 32 S HN 0.363 nan 8.310 nan 0.000 0.526 33 L N 0.814 122.053 121.223 0.026 0.000 2.693 33 L HA 0.449 4.780 4.340 -0.015 0.000 0.235 33 L C 1.096 177.981 176.870 0.024 0.000 1.127 33 L CA -0.166 54.692 54.840 0.029 0.000 0.914 33 L CB -0.248 41.834 42.059 0.039 0.000 1.193 33 L HN 0.300 nan 8.230 nan 0.000 0.502 34 A N 0.600 123.432 122.820 0.019 0.000 2.561 34 A HA 0.345 4.656 4.320 -0.015 0.000 0.251 34 A C 1.462 179.057 177.584 0.018 0.000 1.062 34 A CA 0.969 53.016 52.037 0.017 0.000 0.761 34 A CB -0.403 18.606 19.000 0.015 0.000 0.986 34 A HN 0.635 nan 8.150 nan 0.000 0.510 35 G N 2.320 111.132 108.800 0.019 0.000 2.176 35 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.253 35 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.253 35 G C 0.334 175.247 174.900 0.021 0.000 0.979 35 G CA 0.386 45.497 45.100 0.019 0.000 0.641 35 G HN 0.903 nan 8.290 nan 0.000 0.530 36 R N 1.301 121.816 120.500 0.025 0.000 2.297 36 R HA 0.430 4.761 4.340 -0.015 0.000 0.308 36 R C -1.895 174.426 176.300 0.034 0.000 1.029 36 R CA -1.280 54.837 56.100 0.028 0.000 0.929 36 R CB 1.172 31.491 30.300 0.032 0.000 1.046 36 R HN 0.241 nan 8.270 nan 0.000 0.461 37 P HA 0.192 nan 4.420 nan 0.000 0.274 37 P C -2.536 174.792 177.300 0.047 0.000 1.256 37 P CA -1.513 61.608 63.100 0.035 0.000 0.795 37 P CB -0.344 31.373 31.700 0.029 0.000 1.038 38 P HA -0.021 nan 4.420 nan 0.000 0.263 38 P C -0.165 177.174 177.300 0.065 0.000 1.162 38 P CA 1.262 64.401 63.100 0.065 0.000 0.758 38 P CB -0.007 31.727 31.700 0.057 0.000 0.773 39 M N 0.828 120.476 119.600 0.079 0.000 2.755 39 M HA 0.797 5.268 4.480 -0.015 0.000 0.273 39 M C -1.322 175.034 176.300 0.092 0.000 1.278 39 M CA -1.372 53.970 55.300 0.070 0.000 0.819 39 M CB 1.998 34.629 32.600 0.051 0.000 1.694 39 M HN 0.137 nan 8.290 nan 0.000 0.460 40 A N 1.530 124.407 122.820 0.094 0.000 2.328 40 A HA 0.722 5.033 4.320 -0.015 0.000 0.284 40 A C -0.155 177.469 177.584 0.068 0.000 1.160 40 A CA -0.476 51.663 52.037 0.169 0.000 0.818 40 A CB 0.296 19.394 19.000 0.163 0.000 1.087 40 A HN 1.260 nan 8.150 nan 0.000 0.504 41 V N -0.106 119.849 119.914 0.069 0.000 3.141 41 V HA 1.040 5.151 4.120 -0.015 0.000 0.312 41 V C 0.062 176.157 176.094 0.002 0.000 1.157 41 V CA -0.144 62.097 62.300 -0.098 0.000 1.041 41 V CB 1.632 33.215 31.823 -0.399 0.000 1.071 41 V HN 1.555 nan 8.190 nan 0.000 0.441 42 G N 0.255 108.996 108.800 -0.099 0.000 2.659 42 G HA2 0.771 4.722 3.960 -0.015 0.000 0.296 42 G HA3 0.771 4.722 3.960 -0.015 0.000 0.296 42 G C -1.996 172.767 174.900 -0.229 0.000 1.369 42 G CA -0.642 44.532 45.100 0.124 0.000 0.937 42 G HN 0.676 nan 8.290 nan 0.000 0.485 43 F N 0.132 120.021 119.950 -0.102 0.000 2.556 43 F HA 0.360 4.879 4.527 -0.014 0.000 0.314 43 F C 0.098 175.851 175.800 -0.078 0.000 1.106 43 F CA -0.746 57.107 58.000 -0.246 0.000 0.911 43 F CB 2.605 41.541 39.000 -0.106 0.000 1.190 43 F HN 0.540 nan 8.300 nan 0.000 0.448 44 D N 1.742 122.045 120.400 -0.161 0.000 2.368 44 D HA 0.179 4.810 4.640 -0.015 0.000 0.240 44 D C 0.736 177.184 176.300 0.247 0.000 1.169 44 D CA 0.398 54.483 54.000 0.141 0.000 0.906 44 D CB 0.872 41.694 40.800 0.036 0.000 1.187 44 D HN 0.479 nan 8.370 nan 0.000 0.435 45 I N 0.240 120.942 120.570 0.221 0.000 2.499 45 I HA 0.007 4.168 4.170 -0.015 0.000 0.243 45 I C 0.399 176.623 176.117 0.178 0.000 1.085 45 I CA 0.191 61.599 61.300 0.181 0.000 1.422 45 I CB -0.088 37.977 38.000 0.107 0.000 1.165 45 I HN 0.337 nan 8.210 nan 0.000 0.440 46 D N 2.387 122.895 120.400 0.181 0.000 2.343 46 D HA 0.015 4.646 4.640 -0.015 0.000 0.255 46 D C -0.127 176.266 176.300 0.155 0.000 1.187 46 D CA 0.504 54.604 54.000 0.166 0.000 0.875 46 D CB 1.017 41.887 40.800 0.118 0.000 1.136 46 D HN 0.199 nan 8.370 nan 0.000 0.469 47 D N 1.273 121.773 120.400 0.167 0.000 3.077 47 D HA -0.162 4.469 4.640 -0.015 0.000 0.217 47 D C 0.934 177.343 176.300 0.182 0.000 1.162 47 D CA 1.324 55.442 54.000 0.196 0.000 0.943 47 D CB -0.813 40.092 40.800 0.176 0.000 1.122 47 D HN 0.403 nan 8.370 nan 0.000 0.413 48 T N -1.450 113.208 114.554 0.173 0.000 3.114 48 T HA 0.109 4.451 4.350 -0.015 0.000 0.240 48 T C 1.934 176.725 174.700 0.152 0.000 0.983 48 T CA 1.084 63.279 62.100 0.159 0.000 1.151 48 T CB 0.515 69.476 68.868 0.154 0.000 0.974 48 T HN 0.163 nan 8.240 nan 0.000 0.442 49 V N -1.284 118.717 119.914 0.145 0.000 3.455 49 V HA 0.532 4.643 4.120 -0.015 0.000 0.250 49 V C 0.210 176.479 176.094 0.291 0.000 1.230 49 V CA 0.041 62.405 62.300 0.108 0.000 1.105 49 V CB -0.118 31.601 31.823 -0.174 0.000 0.850 49 V HN 0.216 nan 8.190 nan 0.000 0.461 50 L N 0.828 122.204 121.223 0.255 0.000 2.381 50 L HA 0.511 4.842 4.340 -0.015 0.000 0.274 50 L C -0.975 176.075 176.870 0.301 0.000 0.988 50 L CA -0.682 54.324 54.840 0.277 0.000 0.824 50 L CB 2.303 44.501 42.059 0.231 0.000 1.263 50 L HN 0.227 nan 8.230 nan 0.000 0.410 51 F N 2.767 122.824 119.950 0.178 0.000 2.566 51 F HA 0.083 4.602 4.527 -0.014 0.000 0.349 51 F C 1.255 177.187 175.800 0.220 0.000 1.245 51 F CA -0.234 57.874 58.000 0.179 0.000 1.169 51 F CB 0.566 39.654 39.000 0.146 0.000 1.470 51 F HN 0.532 nan 8.300 nan 0.000 0.634 52 S N 0.422 116.152 115.700 0.050 0.000 2.577 52 S HA -0.017 4.444 4.470 -0.015 0.000 0.219 52 S C 1.886 176.614 174.600 0.214 0.000 0.962 52 S CA 0.245 58.580 58.200 0.224 0.000 0.921 52 S CB -0.006 63.454 63.200 0.434 0.000 0.789 52 S HN 0.521 nan 8.310 nan 0.000 0.497 53 S N 3.500 119.023 115.700 -0.296 0.000 2.402 53 S HA -0.023 4.439 4.470 -0.015 0.000 0.233 53 S C -0.770 173.890 174.600 0.099 0.000 1.030 53 S CA 1.492 59.577 58.200 -0.191 0.000 1.003 53 S CB -1.175 61.611 63.200 -0.691 0.000 0.813 53 S HN 0.508 nan 8.310 nan 0.000 0.477 54 P HA -0.089 nan 4.420 nan 0.000 0.214 54 P C 1.692 179.042 177.300 0.084 0.000 1.163 54 P CA 1.448 64.629 63.100 0.134 0.000 0.889 54 P CB -0.455 31.342 31.700 0.161 0.000 0.790 55 G N -1.898 106.988 108.800 0.144 0.000 2.408 55 G HA2 -0.216 3.735 3.960 -0.015 0.000 0.217 55 G HA3 -0.216 3.735 3.960 -0.015 0.000 0.217 55 G C 1.252 176.299 174.900 0.246 0.000 1.150 55 G CA 0.279 45.450 45.100 0.119 0.000 0.776 55 G HN 0.166 nan 8.290 nan 0.000 0.542 56 F N -0.572 119.572 119.950 0.323 0.000 2.206 56 F HA 0.093 4.620 4.527 -0.001 0.000 0.298 56 F C 2.400 178.236 175.800 0.060 0.000 1.090 56 F CA 0.794 58.991 58.000 0.329 0.000 1.323 56 F CB -0.201 38.978 39.000 0.299 0.000 1.028 56 F HN 0.252 nan 8.300 nan 0.000 0.492 57 W N 1.338 122.669 121.300 0.052 0.000 2.354 57 W HA -0.209 4.442 4.660 -0.014 0.000 0.315 57 W C 2.419 178.794 176.519 -0.240 0.000 1.206 57 W CA 1.300 58.577 57.345 -0.113 0.000 1.290 57 W CB -0.402 29.011 29.460 -0.078 0.000 1.152 57 W HN -0.122 nan 8.180 nan 0.000 0.489 58 R N 0.932 121.233 120.500 -0.333 0.000 2.091 58 R HA -0.133 4.198 4.340 -0.015 0.000 0.238 58 R C 2.436 178.466 176.300 -0.450 0.000 1.136 58 R CA 2.015 57.767 56.100 -0.580 0.000 0.959 58 R CB -1.379 28.423 30.300 -0.830 0.000 0.856 58 R HN 0.350 nan 8.270 nan 0.000 0.437 59 G N 0.999 109.720 108.800 -0.132 0.000 2.418 59 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.217 59 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.217 59 G C 1.566 176.095 174.900 -0.617 0.000 1.158 59 G CA 0.635 45.803 45.100 0.113 0.000 0.771 59 G HN 0.300 nan 8.290 nan 0.000 0.545 60 K N 0.624 120.269 120.400 -1.258 0.000 2.009 60 K HA -0.118 4.193 4.320 -0.015 0.000 0.210 60 K C 2.498 178.639 176.600 -0.764 0.000 1.049 60 K CA 1.481 56.936 56.287 -1.386 0.000 0.929 60 K CB -0.235 31.611 32.500 -1.090 0.000 0.714 60 K HN 0.202 nan 8.250 nan 0.000 0.440 61 K N -0.397 119.518 120.400 -0.807 0.000 2.147 61 K HA -0.084 4.227 4.320 -0.015 0.000 0.205 61 K C 2.040 178.348 176.600 -0.488 0.000 1.049 61 K CA 1.650 57.532 56.287 -0.675 0.000 0.936 61 K CB -0.025 31.978 32.500 -0.828 0.000 0.722 61 K HN 0.217 nan 8.250 nan 0.000 0.446 62 T N 0.039 114.285 114.554 -0.513 0.000 2.896 62 T HA -0.004 4.337 4.350 -0.015 0.000 0.263 62 T C 1.159 175.473 174.700 -0.642 0.000 1.050 62 T CA 1.030 62.753 62.100 -0.628 0.000 1.140 62 T CB -0.013 68.334 68.868 -0.869 0.000 0.877 62 T HN 0.093 nan 8.240 nan 0.000 0.457 63 F N 0.927 120.784 119.950 -0.154 0.000 2.752 63 F HA 0.310 4.816 4.527 -0.035 0.000 0.310 63 F C 1.046 176.801 175.800 -0.074 0.000 1.097 63 F CA -0.471 57.483 58.000 -0.077 0.000 1.238 63 F CB 0.665 39.658 39.000 -0.012 0.000 1.061 63 F HN 0.029 nan 8.300 nan 0.000 0.591 64 S N -1.110 114.600 115.700 0.016 0.000 2.730 64 S HA 0.240 4.701 4.470 -0.015 0.000 0.150 64 S C -2.388 172.164 174.600 -0.081 0.000 1.139 64 S CA -0.822 57.388 58.200 0.015 0.000 1.155 64 S CB 0.328 63.602 63.200 0.123 0.000 1.682 64 S HN -0.174 nan 8.310 nan 0.000 0.452 65 P HA -0.124 nan 4.420 nan 0.000 0.218 65 P C 0.638 177.877 177.300 -0.102 0.000 1.146 65 P CA 1.489 64.481 63.100 -0.180 0.000 0.820 65 P CB 0.089 31.692 31.700 -0.163 0.000 0.778 66 E N -0.349 119.823 120.200 -0.047 0.000 2.451 66 E HA 0.167 4.508 4.350 -0.015 0.000 0.194 66 E C 0.743 177.355 176.600 0.019 0.000 1.027 66 E CA 0.106 56.499 56.400 -0.012 0.000 0.914 66 E CB 0.340 30.037 29.700 -0.005 0.000 1.054 66 E HN 0.354 nan 8.360 nan 0.000 0.461 67 S N -1.045 114.675 115.700 0.033 0.000 2.671 67 S HA 0.254 4.716 4.470 -0.015 0.000 0.270 67 S C -0.128 174.563 174.600 0.152 0.000 1.166 67 S CA -0.751 57.495 58.200 0.077 0.000 0.868 67 S CB 0.915 64.153 63.200 0.064 0.000 1.190 67 S HN -0.107 nan 8.310 nan 0.000 0.494 68 E N 0.292 120.577 120.200 0.142 0.000 2.501 68 E HA 0.162 4.503 4.350 -0.015 0.000 0.200 68 E C -0.204 176.411 176.600 0.024 0.000 1.016 68 E CA 0.146 56.632 56.400 0.142 0.000 0.921 68 E CB -0.028 29.712 29.700 0.066 0.000 1.034 68 E HN 0.585 nan 8.360 nan 0.000 0.468 69 D N 0.595 121.049 120.400 0.089 0.000 2.178 69 D HA -0.210 4.421 4.640 -0.015 0.000 0.201 69 D C 1.803 178.108 176.300 0.008 0.000 0.980 69 D CA 0.938 54.965 54.000 0.044 0.000 0.842 69 D CB -0.628 40.210 40.800 0.064 0.000 0.948 69 D HN 0.491 nan 8.370 nan 0.000 0.472 70 Y N 0.302 120.528 120.300 -0.125 0.000 2.298 70 Y HA -0.136 4.403 4.550 -0.020 0.000 0.287 70 Y C 1.675 177.356 175.900 -0.366 0.000 1.164 70 Y CA 0.814 58.744 58.100 -0.284 0.000 1.229 70 Y CB -0.717 37.493 38.460 -0.416 0.000 0.977 70 Y HN -0.018 nan 8.280 nan 0.000 0.538 71 L N 0.956 121.645 121.223 -0.889 0.000 2.551 71 L HA -0.044 4.287 4.340 -0.015 0.000 0.228 71 L C 1.127 178.110 176.870 0.188 0.000 1.153 71 L CA 1.127 55.662 54.840 -0.508 0.000 0.851 71 L CB -0.266 41.520 42.059 -0.454 0.000 0.959 71 L HN 0.411 nan 8.230 nan 0.000 0.451 72 K N -2.121 118.338 120.400 0.099 0.000 2.506 72 K HA 0.156 4.467 4.320 -0.015 0.000 0.204 72 K C 0.298 176.999 176.600 0.169 0.000 1.045 72 K CA -0.283 56.142 56.287 0.229 0.000 1.074 72 K CB 0.129 32.702 32.500 0.121 0.000 0.842 72 K HN -0.119 nan 8.250 nan 0.000 0.514 73 N N 2.633 121.385 118.700 0.086 0.000 2.462 73 N HA 0.158 4.889 4.740 -0.015 0.000 0.242 73 N C -1.725 173.800 175.510 0.024 0.000 1.010 73 N CA -2.267 50.780 53.050 -0.005 0.000 0.939 73 N CB 1.244 39.644 38.487 -0.145 0.000 1.127 73 N HN -0.094 nan 8.380 nan 0.000 0.509 74 P HA -0.168 nan 4.420 nan 0.000 0.217 74 P C 1.299 178.541 177.300 -0.095 0.000 1.148 74 P CA 0.938 64.072 63.100 0.057 0.000 0.834 74 P CB 0.436 32.140 31.700 0.007 0.000 0.783 75 V N -0.888 118.892 119.914 -0.223 0.000 2.548 75 V HA -0.194 3.917 4.120 -0.015 0.000 0.249 75 V C 2.344 178.109 176.094 -0.549 0.000 1.055 75 V CA 1.458 63.567 62.300 -0.318 0.000 1.065 75 V CB -1.428 30.222 31.823 -0.288 0.000 0.681 75 V HN -0.012 nan 8.190 nan 0.000 0.462 76 F N 0.352 119.728 119.950 -0.957 0.000 2.075 76 F HA -0.159 4.364 4.527 -0.007 0.000 0.297 76 F C 2.054 177.495 175.800 -0.599 0.000 1.113 76 F CA 1.369 58.817 58.000 -0.921 0.000 1.218 76 F CB -0.605 37.880 39.000 -0.859 0.000 0.984 76 F HN 0.153 nan 8.300 nan 0.000 0.472 77 W N 1.108 122.018 121.300 -0.650 0.000 2.342 77 W HA -0.168 4.478 4.660 -0.023 0.000 0.297 77 W C 2.423 178.588 176.519 -0.590 0.000 1.213 77 W CA 0.996 57.932 57.345 -0.681 0.000 1.251 77 W CB -0.363 28.909 29.460 -0.312 0.000 1.136 77 W HN -0.008 nan 8.180 nan 0.000 0.526 78 E N 0.519 120.557 120.200 -0.270 0.000 2.153 78 E HA -0.176 4.165 4.350 -0.015 0.000 0.194 78 E C 1.939 178.293 176.600 -0.410 0.000 0.988 78 E CA 1.154 57.389 56.400 -0.276 0.000 0.811 78 E CB -0.296 29.277 29.700 -0.212 0.000 0.746 78 E HN 0.261 nan 8.360 nan 0.000 0.466 79 K N 0.162 120.171 120.400 -0.652 0.000 2.076 79 K HA -0.004 4.308 4.320 -0.015 0.000 0.204 79 K C 2.071 178.094 176.600 -0.963 0.000 1.051 79 K CA 0.490 56.175 56.287 -1.004 0.000 0.949 79 K CB -0.400 31.049 32.500 -1.751 0.000 0.726 79 K HN 0.093 nan 8.250 nan 0.000 0.443 80 M N 1.909 120.970 119.600 -0.899 0.000 2.159 80 M HA -0.087 4.384 4.480 -0.015 0.000 0.263 80 M C 0.801 177.005 176.300 -0.161 0.000 1.063 80 M CA 1.595 56.589 55.300 -0.510 0.000 1.110 80 M CB -0.228 31.798 32.600 -0.956 0.000 1.374 80 M HN 0.000 nan 8.290 nan 0.000 0.411 81 N N -0.209 118.396 118.700 -0.159 0.000 2.336 81 N HA 0.101 4.832 4.740 -0.015 0.000 0.189 81 N C -0.033 175.450 175.510 -0.045 0.000 1.113 81 N CA 0.327 53.368 53.050 -0.015 0.000 0.858 81 N CB 0.035 38.478 38.487 -0.073 0.000 0.970 81 N HN 0.428 nan 8.380 nan 0.000 0.471 82 N N -0.773 117.863 118.700 -0.108 0.000 2.377 82 N HA 0.233 4.964 4.740 -0.015 0.000 0.259 82 N C 0.602 176.084 175.510 -0.047 0.000 1.332 82 N CA 0.210 53.209 53.050 -0.086 0.000 0.877 82 N CB 1.852 40.261 38.487 -0.129 0.000 1.299 82 N HN 0.254 nan 8.380 nan 0.000 0.501 83 G N -0.619 108.190 108.800 0.016 0.000 3.609 83 G HA2 -0.129 3.822 3.960 -0.015 0.000 0.219 83 G HA3 -0.129 3.822 3.960 -0.015 0.000 0.219 83 G C 0.428 175.514 174.900 0.310 0.000 0.951 83 G CA -0.385 44.783 45.100 0.113 0.000 0.867 83 G HN 0.152 nan 8.290 nan 0.000 0.478 84 W N 2.570 123.927 121.300 0.096 0.000 2.465 84 W HA 0.224 4.892 4.660 0.014 0.000 0.268 84 W C 1.422 178.078 176.519 0.229 0.000 1.242 84 W CA 0.875 58.344 57.345 0.207 0.000 1.248 84 W CB -0.198 29.334 29.460 0.119 0.000 1.118 84 W HN 0.213 nan 8.180 nan 0.000 0.587 85 D N 0.219 120.816 120.400 0.328 0.000 2.378 85 D HA -0.125 4.506 4.640 -0.015 0.000 0.222 85 D C 1.572 177.946 176.300 0.123 0.000 0.980 85 D CA 0.764 54.899 54.000 0.225 0.000 0.907 85 D CB -0.040 40.858 40.800 0.162 0.000 0.899 85 D HN 0.189 nan 8.370 nan 0.000 0.527 86 E N -0.019 120.219 120.200 0.062 0.000 2.267 86 E HA -0.135 4.206 4.350 -0.015 0.000 0.197 86 E C 1.347 177.771 176.600 -0.294 0.000 0.998 86 E CA 0.559 56.865 56.400 -0.157 0.000 0.830 86 E CB -0.226 29.307 29.700 -0.277 0.000 0.751 86 E HN 0.449 nan 8.360 nan 0.000 0.491 87 F N 0.336 120.339 119.950 0.089 0.000 2.727 87 F HA 0.129 4.638 4.527 -0.031 0.000 0.302 87 F C 0.903 176.776 175.800 0.121 0.000 1.097 87 F CA -0.075 57.971 58.000 0.077 0.000 1.330 87 F CB 0.334 39.358 39.000 0.039 0.000 1.084 87 F HN -0.330 nan 8.300 nan 0.000 0.578 88 S N 1.357 117.217 115.700 0.267 0.000 2.528 88 S HA 0.374 4.835 4.470 -0.015 0.000 0.277 88 S C 0.040 174.764 174.600 0.206 0.000 1.297 88 S CA -0.306 58.050 58.200 0.259 0.000 1.052 88 S CB 0.486 63.826 63.200 0.233 0.000 0.917 88 S HN 0.026 nan 8.310 nan 0.000 0.492 89 I N 5.405 126.143 120.570 0.281 0.000 2.304 89 I HA 0.272 4.433 4.170 -0.015 0.000 0.291 89 I C -2.256 173.966 176.117 0.175 0.000 1.018 89 I CA -2.445 58.968 61.300 0.189 0.000 1.260 89 I CB 1.103 39.214 38.000 0.185 0.000 1.390 89 I HN 0.313 nan 8.210 nan 0.000 0.475 90 P HA 0.020 nan 4.420 nan 0.000 0.265 90 P C -0.967 176.431 177.300 0.164 0.000 1.193 90 P CA -0.037 63.093 63.100 0.049 0.000 0.765 90 P CB 0.361 31.861 31.700 -0.334 0.000 0.823 91 K N 2.937 123.508 120.400 0.286 0.000 2.205 91 K HA 0.125 4.436 4.320 -0.015 0.000 0.279 91 K C 1.119 177.842 176.600 0.206 0.000 1.027 91 K CA -0.306 56.112 56.287 0.218 0.000 0.932 91 K CB 0.972 33.587 32.500 0.191 0.000 1.032 91 K HN 0.447 nan 8.250 nan 0.000 0.466 92 E N 1.166 121.451 120.200 0.142 0.000 2.110 92 E HA -0.193 4.148 4.350 -0.015 0.000 0.193 92 E C 1.747 178.380 176.600 0.054 0.000 0.988 92 E CA 0.908 57.377 56.400 0.114 0.000 0.804 92 E CB 0.030 29.815 29.700 0.142 0.000 0.745 92 E HN 0.416 nan 8.360 nan 0.000 0.458 93 V N 1.168 121.070 119.914 -0.020 0.000 2.392 93 V HA -0.283 3.828 4.120 -0.015 0.000 0.249 93 V C 2.115 178.194 176.094 -0.025 0.000 1.059 93 V CA 2.156 64.430 62.300 -0.043 0.000 1.051 93 V CB -0.307 31.475 31.823 -0.068 0.000 0.658 93 V HN 0.330 nan 8.190 nan 0.000 0.455 94 A N -0.092 122.728 122.820 0.001 0.000 1.897 94 A HA -0.136 4.175 4.320 -0.015 0.000 0.215 94 A C 2.268 179.757 177.584 -0.157 0.000 1.181 94 A CA 1.490 53.428 52.037 -0.165 0.000 0.620 94 A CB -0.539 18.310 19.000 -0.253 0.000 0.821 94 A HN 0.580 nan 8.150 nan 0.000 0.443 95 R N -0.472 120.154 120.500 0.210 0.000 2.091 95 R HA -0.191 4.140 4.340 -0.015 0.000 0.238 95 R C 2.435 178.800 176.300 0.109 0.000 1.136 95 R CA 1.852 58.123 56.100 0.286 0.000 0.959 95 R CB -0.390 30.077 30.300 0.278 0.000 0.856 95 R HN 0.668 nan 8.270 nan 0.000 0.437 96 Q N 0.463 120.298 119.800 0.059 0.000 2.079 96 Q HA -0.087 4.245 4.340 -0.015 0.000 0.200 96 Q C 2.244 178.243 176.000 -0.001 0.000 0.974 96 Q CA 1.197 57.017 55.803 0.029 0.000 0.840 96 Q CB -0.041 28.704 28.738 0.012 0.000 0.898 96 Q HN 0.321 nan 8.270 nan 0.000 0.430 97 L N -0.068 121.137 121.223 -0.030 0.000 2.093 97 L HA -0.172 4.159 4.340 -0.015 0.000 0.208 97 L C 2.198 179.133 176.870 0.108 0.000 1.085 97 L CA 0.883 55.721 54.840 -0.003 0.000 0.755 97 L CB -0.253 41.765 42.059 -0.068 0.000 0.904 97 L HN 0.246 nan 8.230 nan 0.000 0.435 98 I N -0.338 120.214 120.570 -0.030 0.000 2.202 98 I HA -0.265 3.896 4.170 -0.015 0.000 0.242 98 I C 2.063 178.225 176.117 0.074 0.000 1.091 98 I CA 1.077 62.355 61.300 -0.035 0.000 1.368 98 I CB -0.332 37.480 38.000 -0.313 0.000 1.058 98 I HN 0.215 nan 8.210 nan 0.000 0.410 99 D N 0.562 121.005 120.400 0.071 0.000 2.133 99 D HA -0.253 4.378 4.640 -0.015 0.000 0.195 99 D C 2.063 178.390 176.300 0.046 0.000 0.997 99 D CA 1.297 55.344 54.000 0.078 0.000 0.840 99 D CB -0.299 40.546 40.800 0.076 0.000 0.947 99 D HN 0.221 nan 8.370 nan 0.000 0.452 100 M N 0.159 119.761 119.600 0.004 0.000 2.086 100 M HA -0.172 4.299 4.480 -0.015 0.000 0.261 100 M C 1.797 178.037 176.300 -0.099 0.000 1.067 100 M CA 1.668 56.923 55.300 -0.075 0.000 1.116 100 M CB -0.464 32.045 32.600 -0.151 0.000 1.348 100 M HN 0.134 nan 8.290 nan 0.000 0.407 101 H N -0.506 118.614 119.070 0.083 0.000 2.423 101 H HA -0.036 4.511 4.556 -0.015 0.000 0.297 101 H C 2.291 177.661 175.328 0.070 0.000 1.075 101 H CA 1.679 57.785 56.048 0.096 0.000 1.342 101 H CB -0.446 29.408 29.762 0.155 0.000 1.395 101 H HN 0.289 nan 8.280 nan 0.000 0.530 102 V N 0.791 120.798 119.914 0.154 0.000 2.307 102 V HA -0.234 3.877 4.120 -0.015 0.000 0.245 102 V C 2.629 178.767 176.094 0.074 0.000 1.045 102 V CA 1.608 63.970 62.300 0.103 0.000 1.024 102 V CB -0.449 31.427 31.823 0.090 0.000 0.651 102 V HN 0.210 nan 8.190 nan 0.000 0.449 103 R N -0.103 120.429 120.500 0.054 0.000 2.103 103 R HA -0.159 4.172 4.340 -0.015 0.000 0.242 103 R C 2.484 178.807 176.300 0.038 0.000 1.142 103 R CA 1.686 57.808 56.100 0.035 0.000 0.960 103 R CB -0.270 30.040 30.300 0.016 0.000 0.858 103 R HN 0.428 nan 8.270 nan 0.000 0.439 104 R N -1.324 119.204 120.500 0.046 0.000 2.235 104 R HA 0.008 4.339 4.340 -0.015 0.000 0.213 104 R C 1.119 177.462 176.300 0.071 0.000 1.059 104 R CA 0.806 56.941 56.100 0.057 0.000 0.997 104 R CB 0.179 30.525 30.300 0.077 0.000 0.884 104 R HN 0.522 nan 8.270 nan 0.000 0.462 105 G N 1.614 110.458 108.800 0.075 0.000 2.162 105 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.260 105 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.260 105 G C -0.340 174.609 174.900 0.081 0.000 0.976 105 G CA 0.236 45.376 45.100 0.068 0.000 0.655 105 G HN 0.292 nan 8.290 nan 0.000 0.533 106 D N 0.737 121.207 120.400 0.118 0.000 2.400 106 D HA 0.488 5.119 4.640 -0.015 0.000 0.238 106 D C 0.880 177.229 176.300 0.081 0.000 1.157 106 D CA 0.939 55.014 54.000 0.124 0.000 0.889 106 D CB 0.951 41.869 40.800 0.197 0.000 1.199 106 D HN 0.722 nan 8.370 nan 0.000 0.436 107 A N 2.116 124.980 122.820 0.074 0.000 2.366 107 A HA 0.448 4.760 4.320 -0.015 0.000 0.272 107 A C 0.139 177.703 177.584 -0.033 0.000 1.135 107 A CA -0.424 51.614 52.037 0.002 0.000 0.804 107 A CB 0.134 19.191 19.000 0.095 0.000 1.064 107 A HN 0.518 nan 8.150 nan 0.000 0.499 108 I N 2.456 122.902 120.570 -0.207 0.000 2.362 108 I HA 0.388 4.549 4.170 -0.015 0.000 0.289 108 I C -1.033 174.794 176.117 -0.482 0.000 0.994 108 I CA -0.065 61.108 61.300 -0.211 0.000 1.158 108 I CB 1.129 39.035 38.000 -0.156 0.000 1.315 108 I HN 0.570 nan 8.210 nan 0.000 0.451 109 F N 5.428 125.232 119.950 -0.243 0.000 2.492 109 F HA 0.552 5.070 4.527 -0.016 0.000 0.327 109 F C -0.456 175.102 175.800 -0.403 0.000 1.079 109 F CA -0.636 57.242 58.000 -0.203 0.000 0.967 109 F CB 1.536 40.502 39.000 -0.057 0.000 1.169 109 F HN 0.145 nan 8.300 nan 0.000 0.472 110 F N 1.901 121.991 119.950 0.233 0.000 2.449 110 F HA 0.617 5.137 4.527 -0.010 0.000 0.342 110 F C -0.597 175.250 175.800 0.078 0.000 1.127 110 F CA -1.074 57.019 58.000 0.154 0.000 0.975 110 F CB 1.635 40.640 39.000 0.009 0.000 1.146 110 F HN -0.021 nan 8.300 nan 0.000 0.444 111 V N 2.499 122.604 119.914 0.318 0.000 2.407 111 V HA 0.587 4.698 4.120 -0.015 0.000 0.291 111 V C -0.250 175.937 176.094 0.154 0.000 1.018 111 V CA -0.502 61.877 62.300 0.132 0.000 0.842 111 V CB 1.686 33.560 31.823 0.085 0.000 0.996 111 V HN 0.791 nan 8.190 nan 0.000 0.426 112 T N 2.681 117.213 114.554 -0.037 0.000 2.900 112 T HA 0.598 4.940 4.350 -0.015 0.000 0.295 112 T C 0.922 175.612 174.700 -0.017 0.000 1.044 112 T CA 0.332 62.421 62.100 -0.018 0.000 0.995 112 T CB 1.838 70.605 68.868 -0.167 0.000 1.072 112 T HN 0.795 nan 8.240 nan 0.000 0.473 113 G N 2.556 111.391 108.800 0.058 0.000 3.042 113 G HA2 0.147 4.098 3.960 -0.015 0.000 0.212 113 G HA3 0.147 4.098 3.960 -0.015 0.000 0.212 113 G C 0.592 175.485 174.900 -0.012 0.000 1.166 113 G CA -0.296 44.833 45.100 0.048 0.000 0.767 113 G HN 0.671 nan 8.290 nan 0.000 0.546 114 R N 0.852 121.349 120.500 -0.006 0.000 2.697 114 R HA 0.165 4.496 4.340 -0.015 0.000 0.265 114 R C 0.059 176.077 176.300 -0.469 0.000 1.009 114 R CA 0.116 56.051 56.100 -0.275 0.000 1.099 114 R CB 0.391 30.765 30.300 0.124 0.000 0.965 114 R HN 0.104 nan 8.270 nan 0.000 0.428 115 S N 3.726 118.656 115.700 -1.284 0.000 2.565 115 S HA 0.189 4.650 4.470 -0.015 0.000 0.276 115 S C -1.953 172.319 174.600 -0.546 0.000 1.326 115 S CA -1.088 56.606 58.200 -0.843 0.000 1.045 115 S CB 0.919 63.415 63.200 -1.173 0.000 0.918 115 S HN 0.458 nan 8.310 nan 0.000 0.505 116 P HA 0.121 nan 4.420 nan 0.000 0.269 116 P C -0.311 176.727 177.300 -0.437 0.000 1.209 116 P CA -0.113 62.727 63.100 -0.433 0.000 0.776 116 P CB 0.370 31.943 31.700 -0.211 0.000 0.876 117 T N -1.259 112.977 114.554 -0.529 0.000 2.858 117 T HA 0.384 4.725 4.350 -0.015 0.000 0.285 117 T C 1.128 175.668 174.700 -0.268 0.000 1.052 117 T CA -0.867 61.035 62.100 -0.330 0.000 1.009 117 T CB 1.464 70.150 68.868 -0.304 0.000 1.241 117 T HN 0.163 nan 8.240 nan 0.000 0.542 118 K N 0.472 120.763 120.400 -0.183 0.000 2.097 118 K HA 0.084 4.395 4.320 -0.015 0.000 0.205 118 K C 1.107 177.627 176.600 -0.133 0.000 1.050 118 K CA 1.395 57.602 56.287 -0.134 0.000 0.938 118 K CB -0.273 32.169 32.500 -0.096 0.000 0.718 118 K HN 0.849 nan 8.250 nan 0.000 0.442 119 T N -0.467 113.997 114.554 -0.150 0.000 2.887 119 T HA 0.517 4.858 4.350 -0.015 0.000 0.292 119 T C -1.445 173.151 174.700 -0.173 0.000 1.087 119 T CA -1.155 60.869 62.100 -0.127 0.000 1.009 119 T CB 2.195 71.010 68.868 -0.087 0.000 1.203 119 T HN 0.142 nan 8.240 nan 0.000 0.518 120 E N -1.071 119.061 120.200 -0.114 0.000 2.388 120 E HA 0.443 4.784 4.350 -0.015 0.000 0.289 120 E C -0.194 176.413 176.600 0.013 0.000 0.944 120 E CA -0.885 55.472 56.400 -0.071 0.000 0.792 120 E CB 0.945 30.584 29.700 -0.101 0.000 1.239 120 E HN 0.691 nan 8.360 nan 0.000 0.412 121 T N -0.910 113.659 114.554 0.025 0.000 3.134 121 T HA 0.168 4.509 4.350 -0.015 0.000 0.260 121 T C 1.094 175.823 174.700 0.048 0.000 1.027 121 T CA 0.284 62.400 62.100 0.027 0.000 0.913 121 T CB -0.109 68.764 68.868 0.008 0.000 1.046 121 T HN 0.247 nan 8.240 nan 0.000 0.553 122 V N 1.500 121.477 119.914 0.105 0.000 2.427 122 V HA -0.135 3.976 4.120 -0.015 0.000 0.248 122 V C 2.865 178.958 176.094 -0.002 0.000 1.051 122 V CA 1.855 64.205 62.300 0.083 0.000 1.048 122 V CB -0.962 30.968 31.823 0.179 0.000 0.666 122 V HN 0.517 nan 8.190 nan 0.000 0.456 123 S N -0.253 115.466 115.700 0.032 0.000 2.359 123 S HA -0.279 4.182 4.470 -0.015 0.000 0.224 123 S C 2.027 176.616 174.600 -0.019 0.000 1.035 123 S CA 2.008 60.203 58.200 -0.007 0.000 1.018 123 S CB -0.320 62.911 63.200 0.052 0.000 0.876 123 S HN 0.601 nan 8.310 nan 0.000 0.448 124 K N 0.636 121.035 120.400 -0.000 0.000 2.026 124 K HA -0.112 4.199 4.320 -0.015 0.000 0.208 124 K C 2.171 178.753 176.600 -0.029 0.000 1.048 124 K CA 1.635 57.917 56.287 -0.008 0.000 0.929 124 K CB -0.395 32.104 32.500 -0.002 0.000 0.713 124 K HN 0.266 nan 8.250 nan 0.000 0.439 125 T N 1.971 116.504 114.554 -0.035 0.000 2.699 125 T HA -0.158 4.183 4.350 -0.015 0.000 0.268 125 T C 1.780 176.428 174.700 -0.087 0.000 1.036 125 T CA 1.498 63.564 62.100 -0.057 0.000 1.147 125 T CB -0.140 68.708 68.868 -0.033 0.000 0.862 125 T HN 0.160 nan 8.240 nan 0.000 0.446 126 L N 0.541 121.710 121.223 -0.090 0.000 2.005 126 L HA -0.040 4.291 4.340 -0.015 0.000 0.207 126 L C 3.117 180.013 176.870 0.042 0.000 1.072 126 L CA 1.209 56.014 54.840 -0.057 0.000 0.744 126 L CB -0.814 40.995 42.059 -0.418 0.000 0.895 126 L HN 0.230 nan 8.230 nan 0.000 0.433 127 A N 0.264 123.085 122.820 0.003 0.000 1.873 127 A HA -0.280 4.031 4.320 -0.015 0.000 0.218 127 A C 1.911 179.498 177.584 0.004 0.000 1.193 127 A CA 2.331 54.393 52.037 0.042 0.000 0.629 127 A CB -0.697 18.322 19.000 0.033 0.000 0.826 127 A HN 0.382 nan 8.150 nan 0.000 0.447 128 D N -0.056 120.319 120.400 -0.041 0.000 2.087 128 D HA -0.137 4.494 4.640 -0.015 0.000 0.192 128 D C 1.790 177.955 176.300 -0.226 0.000 0.993 128 D CA 1.514 55.468 54.000 -0.076 0.000 0.828 128 D CB -0.558 40.201 40.800 -0.069 0.000 0.968 128 D HN 0.372 nan 8.370 nan 0.000 0.448 129 N N -0.192 118.315 118.700 -0.322 0.000 2.094 129 N HA -0.139 4.592 4.740 -0.015 0.000 0.191 129 N C 1.285 176.223 175.510 -0.954 0.000 1.023 129 N CA 0.784 53.463 53.050 -0.618 0.000 0.857 129 N CB -0.372 37.668 38.487 -0.745 0.000 1.013 129 N HN 0.192 nan 8.380 nan 0.000 0.426 130 F N -0.686 119.018 119.950 -0.411 0.000 2.664 130 F HA 0.199 4.717 4.527 -0.016 0.000 0.303 130 F C 0.058 175.693 175.800 -0.275 0.000 1.092 130 F CA -0.335 57.449 58.000 -0.361 0.000 1.305 130 F CB -0.777 38.124 39.000 -0.166 0.000 1.054 130 F HN 0.078 nan 8.300 nan 0.000 0.565 131 H N -0.538 118.590 119.070 0.097 0.000 2.692 131 H HA -0.178 4.370 4.556 -0.014 0.000 0.316 131 H C -0.105 175.275 175.328 0.088 0.000 1.176 131 H CA 0.039 56.127 56.048 0.067 0.000 1.142 131 H CB -2.170 27.621 29.762 0.049 0.000 1.475 131 H HN 0.220 nan 8.280 nan 0.000 0.423 132 I N 1.486 122.153 120.570 0.162 0.000 2.396 132 I HA 0.191 4.352 4.170 -0.015 0.000 0.289 132 I C -1.596 174.578 176.117 0.095 0.000 1.056 132 I CA -1.877 59.501 61.300 0.129 0.000 1.365 132 I CB 0.628 38.706 38.000 0.131 0.000 1.407 132 I HN -0.005 nan 8.210 nan 0.000 0.509 133 P HA 0.060 nan 4.420 nan 0.000 0.270 133 P C 0.561 177.884 177.300 0.038 0.000 1.223 133 P CA -0.164 62.969 63.100 0.055 0.000 0.785 133 P CB 0.843 32.571 31.700 0.047 0.000 0.923 134 A N 1.632 124.470 122.820 0.029 0.000 1.917 134 A HA -0.221 4.090 4.320 -0.015 0.000 0.219 134 A C 2.249 179.836 177.584 0.005 0.000 1.182 134 A CA 2.555 54.602 52.037 0.017 0.000 0.633 134 A CB -1.854 17.156 19.000 0.017 0.000 0.819 134 A HN 0.579 nan 8.150 nan 0.000 0.448 135 T N -0.458 114.101 114.554 0.009 0.000 2.962 135 T HA -0.089 4.252 4.350 -0.015 0.000 0.270 135 T C 1.556 176.247 174.700 -0.015 0.000 1.088 135 T CA 1.580 63.681 62.100 0.002 0.000 1.127 135 T CB -0.565 68.311 68.868 0.013 0.000 0.883 135 T HN 0.616 nan 8.240 nan 0.000 0.493 136 N N 0.030 118.723 118.700 -0.012 0.000 2.405 136 N HA 0.103 4.834 4.740 -0.015 0.000 0.175 136 N C 0.474 175.928 175.510 -0.093 0.000 1.051 136 N CA 0.075 53.106 53.050 -0.032 0.000 0.899 136 N CB 0.021 38.516 38.487 0.013 0.000 1.000 136 N HN 0.374 nan 8.380 nan 0.000 0.451 137 M N 1.667 121.231 119.600 -0.061 0.000 2.235 137 M HA 0.206 4.677 4.480 -0.015 0.000 0.351 137 M C -0.821 175.394 176.300 -0.141 0.000 1.178 137 M CA -0.140 55.130 55.300 -0.050 0.000 1.143 137 M CB 0.479 33.091 32.600 0.020 0.000 1.530 137 M HN -0.066 nan 8.290 nan 0.000 0.461 138 N N 3.921 122.516 118.700 -0.176 0.000 2.229 138 N HA 0.523 5.254 4.740 -0.015 0.000 0.298 138 N C -2.832 172.667 175.510 -0.018 0.000 1.114 138 N CA -1.250 51.669 53.050 -0.218 0.000 0.776 138 N CB 1.813 39.886 38.487 -0.691 0.000 1.501 138 N HN 0.400 nan 8.380 nan 0.000 0.474 139 P HA 0.014 nan 4.420 nan 0.000 0.265 139 P C -0.096 177.260 177.300 0.094 0.000 1.193 139 P CA -0.107 63.036 63.100 0.072 0.000 0.765 139 P CB 0.581 32.323 31.700 0.071 0.000 0.823 140 V N 5.138 125.104 119.914 0.087 0.000 2.617 140 V HA -0.093 4.018 4.120 -0.015 0.000 0.304 140 V C 0.892 176.932 176.094 -0.089 0.000 1.040 140 V CA 0.702 62.991 62.300 -0.020 0.000 1.149 140 V CB -0.328 31.338 31.823 -0.262 0.000 0.914 140 V HN 0.373 nan 8.190 nan 0.000 0.487 141 I N 6.138 126.591 120.570 -0.195 0.000 2.291 141 I HA 0.270 4.431 4.170 -0.015 0.000 0.292 141 I C -0.384 175.469 176.117 -0.439 0.000 1.064 141 I CA 0.079 61.147 61.300 -0.386 0.000 1.269 141 I CB 0.315 37.946 38.000 -0.614 0.000 1.418 141 I HN 0.442 nan 8.210 nan 0.000 0.485 142 F N 5.302 125.079 119.950 -0.287 0.000 2.377 142 F HA 0.300 4.821 4.527 -0.010 0.000 0.360 142 F C 1.246 176.925 175.800 -0.201 0.000 1.147 142 F CA -0.246 57.632 58.000 -0.203 0.000 1.170 142 F CB 1.162 40.055 39.000 -0.177 0.000 1.339 142 F HN 0.567 nan 8.300 nan 0.000 0.552 143 A N 3.035 125.824 122.820 -0.052 0.000 2.178 143 A HA 0.497 4.808 4.320 -0.015 0.000 0.211 143 A C 1.277 178.921 177.584 0.100 0.000 1.157 143 A CA 0.610 52.701 52.037 0.089 0.000 0.780 143 A CB -0.770 18.317 19.000 0.145 0.000 0.828 143 A HN 1.053 nan 8.150 nan 0.000 0.476 144 G N -0.639 108.172 108.800 0.017 0.000 2.690 144 G HA2 0.001 3.952 3.960 -0.015 0.000 0.686 144 G HA3 0.001 3.952 3.960 -0.015 0.000 0.686 144 G C -0.981 173.929 174.900 0.018 0.000 1.277 144 G CA -0.189 44.900 45.100 -0.017 0.000 0.799 144 G HN 0.325 nan 8.290 nan 0.000 0.613 145 D N 0.363 120.779 120.400 0.027 0.000 2.341 145 D HA 0.606 5.237 4.640 -0.015 0.000 0.245 145 D C 0.415 176.739 176.300 0.040 0.000 1.106 145 D CA 0.397 54.426 54.000 0.049 0.000 0.905 145 D CB 0.545 41.390 40.800 0.075 0.000 1.202 145 D HN 0.500 nan 8.370 nan 0.000 0.426 146 K N 2.701 123.127 120.400 0.043 0.000 2.713 146 K HA 0.181 4.492 4.320 -0.015 0.000 0.304 146 K C -2.672 173.950 176.600 0.036 0.000 1.240 146 K CA -1.108 55.200 56.287 0.034 0.000 1.080 146 K CB 2.007 34.523 32.500 0.026 0.000 1.387 146 K HN 0.310 nan 8.250 nan 0.000 0.527 147 P HA 0.038 nan 4.420 nan 0.000 0.271 147 P C 0.168 177.484 177.300 0.027 0.000 1.218 147 P CA -0.114 63.009 63.100 0.038 0.000 0.780 147 P CB 0.861 32.588 31.700 0.044 0.000 0.901 148 G N 1.809 110.622 108.800 0.022 0.000 3.963 148 G HA2 0.250 4.201 3.960 -0.015 0.000 0.315 148 G HA3 0.250 4.201 3.960 -0.015 0.000 0.315 148 G C -0.297 174.610 174.900 0.012 0.000 1.254 148 G CA -0.147 44.966 45.100 0.022 0.000 1.395 148 G HN 0.532 nan 8.290 nan 0.000 0.538 149 Q N 0.883 120.690 119.800 0.013 0.000 2.375 149 Q HA 0.257 4.588 4.340 -0.015 0.000 0.271 149 Q C -0.976 175.030 176.000 0.009 0.000 1.074 149 Q CA -0.819 54.986 55.803 0.002 0.000 0.808 149 Q CB 1.778 30.515 28.738 -0.003 0.000 1.327 149 Q HN 0.419 nan 8.270 nan 0.000 0.441 150 N N 1.233 119.929 118.700 -0.006 0.000 2.469 150 N HA 0.071 4.802 4.740 -0.015 0.000 0.239 150 N C 0.647 176.154 175.510 -0.006 0.000 1.053 150 N CA 0.029 53.077 53.050 -0.004 0.000 0.937 150 N CB 0.748 39.217 38.487 -0.030 0.000 1.163 150 N HN 0.669 nan 8.380 nan 0.000 0.509 151 T N 0.115 114.687 114.554 0.031 0.000 3.113 151 T HA 0.058 4.399 4.350 -0.015 0.000 0.256 151 T C 1.518 176.298 174.700 0.133 0.000 1.131 151 T CA 0.560 62.698 62.100 0.063 0.000 1.074 151 T CB 0.085 69.013 68.868 0.101 0.000 0.944 151 T HN 0.274 nan 8.240 nan 0.000 0.516 152 K N 1.569 122.015 120.400 0.076 0.000 2.044 152 K HA 0.170 4.481 4.320 -0.015 0.000 0.204 152 K C 2.681 179.245 176.600 -0.061 0.000 1.049 152 K CA 0.998 57.304 56.287 0.032 0.000 0.945 152 K CB -0.409 32.021 32.500 -0.117 0.000 0.724 152 K HN 0.284 nan 8.250 nan 0.000 0.440 153 S N 0.860 116.487 115.700 -0.121 0.000 2.368 153 S HA -0.273 4.188 4.470 -0.015 0.000 0.226 153 S C 1.979 176.471 174.600 -0.179 0.000 1.044 153 S CA 1.740 59.840 58.200 -0.167 0.000 1.062 153 S CB -0.395 62.721 63.200 -0.141 0.000 0.931 153 S HN 0.295 nan 8.310 nan 0.000 0.440 154 Q N -0.010 119.662 119.800 -0.212 0.000 2.124 154 Q HA -0.078 4.253 4.340 -0.015 0.000 0.202 154 Q C 1.732 177.501 176.000 -0.385 0.000 0.977 154 Q CA 1.634 57.241 55.803 -0.326 0.000 0.850 154 Q CB -0.325 28.151 28.738 -0.437 0.000 0.901 154 Q HN 0.715 nan 8.270 nan 0.000 0.429 155 W N -0.132 121.066 121.300 -0.171 0.000 2.358 155 W HA -0.123 4.530 4.660 -0.012 0.000 0.303 155 W C 1.748 178.101 176.519 -0.276 0.000 1.208 155 W CA 0.627 57.853 57.345 -0.198 0.000 1.274 155 W CB -0.215 29.141 29.460 -0.173 0.000 1.138 155 W HN 0.144 nan 8.180 nan 0.000 0.515 156 L N -0.183 120.981 121.223 -0.097 0.000 2.056 156 L HA -0.233 4.098 4.340 -0.015 0.000 0.207 156 L C 2.526 179.280 176.870 -0.193 0.000 1.078 156 L CA 1.423 56.130 54.840 -0.222 0.000 0.749 156 L CB -1.222 40.640 42.059 -0.329 0.000 0.901 156 L HN 0.075 nan 8.230 nan 0.000 0.433 157 Q N 0.417 120.111 119.800 -0.176 0.000 2.030 157 Q HA -0.246 4.085 4.340 -0.015 0.000 0.204 157 Q C 1.831 177.738 176.000 -0.154 0.000 0.986 157 Q CA 2.139 57.846 55.803 -0.159 0.000 0.843 157 Q CB 0.075 28.718 28.738 -0.159 0.000 0.904 157 Q HN 0.388 nan 8.270 nan 0.000 0.420 158 D N -0.132 120.170 120.400 -0.162 0.000 2.123 158 D HA -0.141 4.490 4.640 -0.015 0.000 0.196 158 D C 1.303 177.528 176.300 -0.124 0.000 0.992 158 D CA 1.102 55.021 54.000 -0.134 0.000 0.833 158 D CB 0.003 40.716 40.800 -0.144 0.000 0.954 158 D HN 0.124 nan 8.370 nan 0.000 0.455 159 K N 0.550 120.829 120.400 -0.201 0.000 2.444 159 K HA 0.016 4.327 4.320 -0.015 0.000 0.193 159 K C 0.270 176.688 176.600 -0.303 0.000 1.024 159 K CA -0.190 55.865 56.287 -0.387 0.000 1.077 159 K CB -0.407 31.510 32.500 -0.972 0.000 0.833 159 K HN -0.002 nan 8.250 nan 0.000 0.517 160 N N 1.339 119.924 118.700 -0.193 0.000 2.714 160 N HA -0.209 4.522 4.740 -0.015 0.000 0.252 160 N C -0.902 174.525 175.510 -0.138 0.000 1.014 160 N CA 0.239 53.208 53.050 -0.135 0.000 0.735 160 N CB -1.627 36.812 38.487 -0.080 0.000 0.924 160 N HN 0.276 nan 8.380 nan 0.000 0.540 161 I N 0.712 121.170 120.570 -0.188 0.000 2.533 161 I HA 0.026 4.187 4.170 -0.015 0.000 0.284 161 I C 1.611 177.659 176.117 -0.114 0.000 1.109 161 I CA -0.285 60.924 61.300 -0.151 0.000 1.412 161 I CB 0.726 38.615 38.000 -0.185 0.000 1.396 161 I HN 0.123 nan 8.210 nan 0.000 0.543 162 R N 6.101 126.547 120.500 -0.090 0.000 2.282 162 R HA 0.416 4.747 4.340 -0.015 0.000 0.195 162 R C -0.104 176.126 176.300 -0.118 0.000 0.909 162 R CA 0.413 56.461 56.100 -0.086 0.000 1.039 162 R CB 0.194 30.462 30.300 -0.054 0.000 1.015 162 R HN 0.499 nan 8.270 nan 0.000 0.513 163 I N 0.378 120.850 120.570 -0.164 0.000 2.534 163 I HA 0.299 4.460 4.170 -0.015 0.000 0.288 163 I C -1.353 174.559 176.117 -0.342 0.000 1.077 163 I CA -0.993 60.127 61.300 -0.301 0.000 1.051 163 I CB 2.407 40.181 38.000 -0.377 0.000 1.234 163 I HN -0.238 nan 8.210 nan 0.000 0.425 164 F N 6.812 126.436 119.950 -0.543 0.000 2.499 164 F HA 0.541 5.058 4.527 -0.016 0.000 0.333 164 F C -1.177 174.312 175.800 -0.517 0.000 1.138 164 F CA -0.757 56.962 58.000 -0.467 0.000 0.945 164 F CB 0.978 39.826 39.000 -0.254 0.000 1.181 164 F HN 0.206 nan 8.300 nan 0.000 0.435 165 Y N 3.503 123.253 120.300 -0.916 0.000 2.308 165 Y HA 0.686 5.227 4.550 -0.015 0.000 0.329 165 Y C 0.744 176.227 175.900 -0.695 0.000 1.111 165 Y CA -0.354 57.352 58.100 -0.655 0.000 1.179 165 Y CB 1.698 39.786 38.460 -0.620 0.000 1.201 165 Y HN 0.761 nan 8.280 nan 0.000 0.483 166 G N 1.014 109.702 108.800 -0.186 0.000 2.547 166 G HA2 0.223 4.174 3.960 -0.015 0.000 0.291 166 G HA3 0.223 4.174 3.960 -0.015 0.000 0.291 166 G C -0.808 174.108 174.900 0.026 0.000 1.471 166 G CA -0.689 44.345 45.100 -0.109 0.000 0.798 166 G HN 0.546 nan 8.290 nan 0.000 0.504 167 D N -1.004 119.438 120.400 0.069 0.000 2.388 167 D HA 0.093 4.724 4.640 -0.015 0.000 0.208 167 D C 0.789 177.133 176.300 0.072 0.000 1.035 167 D CA 0.275 54.322 54.000 0.079 0.000 0.875 167 D CB 0.433 41.289 40.800 0.094 0.000 0.984 167 D HN 0.204 nan 8.370 nan 0.000 0.508 168 S N 0.919 116.675 115.700 0.094 0.000 2.654 168 S HA 0.138 4.599 4.470 -0.015 0.000 0.283 168 S C 0.467 175.149 174.600 0.137 0.000 1.180 168 S CA -0.652 57.604 58.200 0.093 0.000 1.021 168 S CB 2.015 65.288 63.200 0.123 0.000 1.018 168 S HN -0.055 nan 8.310 nan 0.000 0.532 169 D N 2.281 122.786 120.400 0.174 0.000 2.133 169 D HA -0.167 4.464 4.640 -0.015 0.000 0.195 169 D C 1.720 178.090 176.300 0.118 0.000 0.997 169 D CA 1.678 55.866 54.000 0.313 0.000 0.840 169 D CB -0.515 40.517 40.800 0.387 0.000 0.947 169 D HN 0.747 nan 8.370 nan 0.000 0.452 170 N N 0.480 119.242 118.700 0.102 0.000 2.453 170 N HA -0.141 4.590 4.740 -0.015 0.000 0.183 170 N C 0.924 176.473 175.510 0.066 0.000 1.041 170 N CA 1.077 54.157 53.050 0.050 0.000 0.900 170 N CB -0.102 38.433 38.487 0.080 0.000 0.961 170 N HN 0.060 nan 8.380 nan 0.000 0.443 171 D N 0.365 120.854 120.400 0.148 0.000 2.149 171 D HA -0.052 4.579 4.640 -0.015 0.000 0.201 171 D C 1.735 178.154 176.300 0.198 0.000 0.972 171 D CA 0.697 54.877 54.000 0.300 0.000 0.835 171 D CB 0.039 41.001 40.800 0.270 0.000 0.966 171 D HN 0.268 nan 8.370 nan 0.000 0.476 172 I N 1.469 122.058 120.570 0.032 0.000 2.233 172 I HA -0.166 3.995 4.170 -0.015 0.000 0.243 172 I C 2.684 178.649 176.117 -0.253 0.000 1.093 172 I CA 1.203 62.447 61.300 -0.094 0.000 1.380 172 I CB -1.666 36.273 38.000 -0.101 0.000 1.067 172 I HN 0.057 nan 8.210 nan 0.000 0.413 173 T N -0.352 113.976 114.554 -0.377 0.000 2.867 173 T HA -0.029 4.312 4.350 -0.015 0.000 0.268 173 T C 2.073 176.651 174.700 -0.203 0.000 1.057 173 T CA 1.076 62.957 62.100 -0.365 0.000 1.136 173 T CB -0.560 68.075 68.868 -0.388 0.000 0.874 173 T HN 0.245 nan 8.240 nan 0.000 0.466 174 A N 2.198 124.931 122.820 -0.145 0.000 1.883 174 A HA 0.195 4.506 4.320 -0.015 0.000 0.217 174 A C 2.869 180.345 177.584 -0.180 0.000 1.186 174 A CA 2.219 54.159 52.037 -0.161 0.000 0.624 174 A CB -1.518 17.360 19.000 -0.203 0.000 0.822 174 A HN 0.785 nan 8.150 nan 0.000 0.444 175 A N -0.494 122.244 122.820 -0.137 0.000 1.902 175 A HA -0.180 4.131 4.320 -0.015 0.000 0.217 175 A C 2.268 179.773 177.584 -0.131 0.000 1.181 175 A CA 1.840 53.804 52.037 -0.121 0.000 0.623 175 A CB -0.500 18.477 19.000 -0.039 0.000 0.818 175 A HN 0.578 nan 8.150 nan 0.000 0.443 176 R N -0.468 119.944 120.500 -0.147 0.000 2.115 176 R HA -0.147 4.184 4.340 -0.015 0.000 0.230 176 R C 1.181 177.406 176.300 -0.124 0.000 1.111 176 R CA 1.634 57.650 56.100 -0.140 0.000 0.976 176 R CB -0.304 29.889 30.300 -0.178 0.000 0.870 176 R HN 0.415 nan 8.270 nan 0.000 0.445 177 D N 0.004 120.324 120.400 -0.134 0.000 2.178 177 D HA -0.128 4.503 4.640 -0.015 0.000 0.201 177 D C 1.619 177.853 176.300 -0.110 0.000 0.980 177 D CA 1.546 55.476 54.000 -0.116 0.000 0.842 177 D CB 0.182 40.909 40.800 -0.121 0.000 0.948 177 D HN 0.325 nan 8.370 nan 0.000 0.472 178 V N -3.528 116.313 119.914 -0.122 0.000 3.621 178 V HA 0.485 4.596 4.120 -0.015 0.000 0.285 178 V C 1.321 177.354 176.094 -0.101 0.000 1.346 178 V CA 0.574 62.803 62.300 -0.117 0.000 1.104 178 V CB 0.060 31.799 31.823 -0.140 0.000 0.913 178 V HN 0.181 nan 8.190 nan 0.000 0.432 179 G N 0.222 108.965 108.800 -0.095 0.000 2.160 179 G HA2 -0.114 3.837 3.960 -0.015 0.000 0.251 179 G HA3 -0.114 3.837 3.960 -0.015 0.000 0.251 179 G C 0.406 175.255 174.900 -0.085 0.000 1.008 179 G CA 0.509 45.561 45.100 -0.081 0.000 0.724 179 G HN 1.622 nan 8.290 nan 0.000 0.514 180 A N -0.543 122.217 122.820 -0.100 0.000 2.259 180 A HA 0.825 5.136 4.320 -0.015 0.000 0.278 180 A C 0.758 178.279 177.584 -0.106 0.000 1.107 180 A CA 0.339 52.314 52.037 -0.103 0.000 0.828 180 A CB 0.409 19.341 19.000 -0.113 0.000 1.111 180 A HN 1.175 nan 8.150 nan 0.000 0.498 181 R N 0.548 120.974 120.500 -0.124 0.000 2.198 181 R HA 0.462 4.793 4.340 -0.015 0.000 0.339 181 R C 0.138 176.329 176.300 -0.181 0.000 1.020 181 R CA 0.231 56.248 56.100 -0.139 0.000 0.864 181 R CB 0.369 30.587 30.300 -0.138 0.000 1.105 181 R HN 0.790 nan 8.270 nan 0.000 0.463 182 G N 5.094 113.806 108.800 -0.145 0.000 2.339 182 G HA2 0.436 4.387 3.960 -0.015 0.000 0.287 182 G HA3 0.436 4.387 3.960 -0.015 0.000 0.287 182 G C -0.461 174.335 174.900 -0.173 0.000 1.163 182 G CA -0.666 44.352 45.100 -0.137 0.000 0.872 182 G HN 0.619 nan 8.290 nan 0.000 0.464 183 I N 1.766 122.189 120.570 -0.244 0.000 2.418 183 I HA 0.323 4.485 4.170 -0.015 0.000 0.287 183 I C 0.110 176.205 176.117 -0.037 0.000 1.008 183 I CA -0.995 60.206 61.300 -0.164 0.000 1.104 183 I CB 2.171 40.040 38.000 -0.218 0.000 1.264 183 I HN 0.371 nan 8.210 nan 0.000 0.438 184 R N 6.364 126.867 120.500 0.006 0.000 2.357 184 R HA 0.578 4.910 4.340 -0.015 0.000 0.296 184 R C -1.101 175.253 176.300 0.089 0.000 1.052 184 R CA 0.019 56.144 56.100 0.041 0.000 0.988 184 R CB 0.656 30.967 30.300 0.017 0.000 1.025 184 R HN 0.553 nan 8.270 nan 0.000 0.469 185 I N 5.299 125.928 120.570 0.097 0.000 2.493 185 I HA 0.248 4.409 4.170 -0.015 0.000 0.298 185 I C -0.216 175.966 176.117 0.108 0.000 0.998 185 I CA -1.054 60.312 61.300 0.111 0.000 1.137 185 I CB 1.654 39.721 38.000 0.111 0.000 1.310 185 I HN 0.455 nan 8.210 nan 0.000 0.445 186 L N 5.656 126.955 121.223 0.126 0.000 2.410 186 L HA 0.295 4.626 4.340 -0.015 0.000 0.273 186 L C 0.622 177.567 176.870 0.125 0.000 1.152 186 L CA -0.154 54.764 54.840 0.130 0.000 0.855 186 L CB 0.227 42.383 42.059 0.162 0.000 1.129 186 L HN 0.543 nan 8.230 nan 0.000 0.463 187 R N 2.924 123.493 120.500 0.114 0.000 2.347 187 R HA 0.422 4.753 4.340 -0.015 0.000 0.304 187 R C -0.085 176.309 176.300 0.156 0.000 1.072 187 R CA -0.454 55.727 56.100 0.134 0.000 0.980 187 R CB 0.874 31.225 30.300 0.084 0.000 0.986 187 R HN 0.756 nan 8.270 nan 0.000 0.448 188 A N 2.861 125.813 122.820 0.219 0.000 2.520 188 A HA 0.024 4.335 4.320 -0.015 0.000 0.235 188 A C 1.183 178.877 177.584 0.184 0.000 1.065 188 A CA 0.387 52.545 52.037 0.202 0.000 0.764 188 A CB 0.330 19.455 19.000 0.209 0.000 1.002 188 A HN 0.999 nan 8.150 nan 0.000 0.502 189 S N 0.918 116.691 115.700 0.122 0.000 2.481 189 S HA -0.132 4.329 4.470 -0.015 0.000 0.231 189 S C 0.945 175.609 174.600 0.107 0.000 0.996 189 S CA 0.901 59.160 58.200 0.097 0.000 0.942 189 S CB -0.408 62.829 63.200 0.062 0.000 0.768 189 S HN 0.906 nan 8.310 nan 0.000 0.520 190 N N 1.388 120.172 118.700 0.140 0.000 2.270 190 N HA 0.145 4.876 4.740 -0.015 0.000 0.198 190 N C 0.161 175.890 175.510 0.365 0.000 1.117 190 N CA 0.042 53.189 53.050 0.162 0.000 0.845 190 N CB -0.332 38.192 38.487 0.062 0.000 0.980 190 N HN 0.276 nan 8.380 nan 0.000 0.486 191 S N 0.275 116.226 115.700 0.420 0.000 2.563 191 S HA 0.050 4.511 4.470 -0.015 0.000 0.284 191 S C 1.303 175.982 174.600 0.133 0.000 1.331 191 S CA 0.224 58.574 58.200 0.250 0.000 1.047 191 S CB 0.363 63.682 63.200 0.197 0.000 0.859 191 S HN 0.524 nan 8.310 nan 0.000 0.514 192 T N 1.978 116.579 114.554 0.077 0.000 3.100 192 T HA 0.077 4.418 4.350 -0.015 0.000 0.253 192 T C 0.389 175.219 174.700 0.217 0.000 1.118 192 T CA 0.078 62.260 62.100 0.137 0.000 1.058 192 T CB -0.244 68.745 68.868 0.202 0.000 0.953 192 T HN 0.583 nan 8.240 nan 0.000 0.515 193 Y N 3.116 123.429 120.300 0.021 0.000 2.556 193 Y HA 0.503 5.046 4.550 -0.012 0.000 0.352 193 Y C -0.343 175.583 175.900 0.043 0.000 1.006 193 Y CA -1.820 56.291 58.100 0.018 0.000 1.277 193 Y CB -0.218 38.216 38.460 -0.044 0.000 1.136 193 Y HN -0.056 nan 8.280 nan 0.000 0.523 194 K N 6.415 126.958 120.400 0.238 0.000 2.375 194 K HA 0.522 4.833 4.320 -0.015 0.000 0.249 194 K C -2.419 174.222 176.600 0.069 0.000 0.942 194 K CA -1.752 54.586 56.287 0.085 0.000 0.806 194 K CB 1.454 34.017 32.500 0.104 0.000 1.227 194 K HN 0.474 nan 8.250 nan 0.000 0.430 195 P HA 0.349 nan 4.420 nan 0.000 0.276 195 P C -0.181 177.072 177.300 -0.079 0.000 1.252 195 P CA -0.660 62.432 63.100 -0.014 0.000 0.802 195 P CB 0.621 32.319 31.700 -0.004 0.000 1.035 196 L N 1.509 122.706 121.223 -0.044 0.000 2.485 196 L HA 0.163 4.494 4.340 -0.015 0.000 0.275 196 L C -1.743 175.088 176.870 -0.064 0.000 1.207 196 L CA -1.477 53.332 54.840 -0.052 0.000 0.855 196 L CB -0.584 41.476 42.059 0.001 0.000 1.114 196 L HN 0.305 nan 8.230 nan 0.000 0.485 197 P HA 0.088 nan 4.420 nan 0.000 0.274 197 P C -0.994 176.282 177.300 -0.039 0.000 1.246 197 P CA -0.556 62.510 63.100 -0.057 0.000 0.795 197 P CB 0.452 32.128 31.700 -0.040 0.000 1.006 198 Q N 0.753 120.516 119.800 -0.062 0.000 2.566 198 Q HA 0.378 4.709 4.340 -0.015 0.000 0.221 198 Q C -0.225 175.716 176.000 -0.097 0.000 1.195 198 Q CA -0.269 55.485 55.803 -0.083 0.000 0.967 198 Q CB 0.245 28.909 28.738 -0.123 0.000 1.337 198 Q HN 0.473 nan 8.270 nan 0.000 0.553 199 A N 0.652 123.437 122.820 -0.058 0.000 2.546 199 A HA 0.400 4.712 4.320 -0.015 0.000 0.243 199 A C 1.313 178.804 177.584 -0.156 0.000 1.063 199 A CA 1.002 52.997 52.037 -0.071 0.000 0.757 199 A CB -0.100 18.871 19.000 -0.047 0.000 0.991 199 A HN 0.926 nan 8.150 nan 0.000 0.503 200 G N 0.844 109.554 108.800 -0.149 0.000 2.194 200 G HA2 0.024 3.975 3.960 -0.015 0.000 0.236 200 G HA3 0.024 3.975 3.960 -0.015 0.000 0.236 200 G C 1.078 175.876 174.900 -0.169 0.000 0.987 200 G CA 0.786 45.775 45.100 -0.186 0.000 0.635 200 G HN 2.023 nan 8.290 nan 0.000 0.520 201 A N -0.514 122.149 122.820 -0.261 0.000 2.216 201 A HA 0.534 4.845 4.320 -0.015 0.000 0.214 201 A C 1.405 178.630 177.584 -0.599 0.000 1.160 201 A CA 1.595 53.364 52.037 -0.447 0.000 0.725 201 A CB -0.439 18.202 19.000 -0.599 0.000 0.784 201 A HN 0.735 nan 8.150 nan 0.000 0.472 202 F N -1.417 118.504 119.950 -0.048 0.000 2.654 202 F HA 0.403 4.920 4.527 -0.015 0.000 0.303 202 F C 1.648 177.424 175.800 -0.040 0.000 1.099 202 F CA 0.088 58.065 58.000 -0.039 0.000 1.270 202 F CB 0.156 39.134 39.000 -0.036 0.000 1.024 202 F HN 0.253 nan 8.300 nan 0.000 0.548 203 G N 0.664 109.500 108.800 0.060 0.000 2.148 203 G HA2 -0.283 3.669 3.960 -0.015 0.000 0.254 203 G HA3 -0.283 3.669 3.960 -0.015 0.000 0.254 203 G C 0.278 175.205 174.900 0.045 0.000 0.981 203 G CA 0.392 45.518 45.100 0.044 0.000 0.670 203 G HN 0.409 nan 8.290 nan 0.000 0.528 204 E N 1.199 121.422 120.200 0.039 0.000 2.374 204 E HA 0.344 4.685 4.350 -0.015 0.000 0.260 204 E C 0.144 176.672 176.600 -0.121 0.000 1.101 204 E CA -0.419 55.964 56.400 -0.029 0.000 0.907 204 E CB 0.814 30.520 29.700 0.010 0.000 1.014 204 E HN 0.495 nan 8.360 nan 0.000 0.427 205 E N 0.439 120.496 120.200 -0.239 0.000 2.442 205 E HA 0.180 4.521 4.350 -0.015 0.000 0.262 205 E C -0.654 175.867 176.600 -0.130 0.000 1.004 205 E CA -0.026 56.212 56.400 -0.270 0.000 0.928 205 E CB 1.013 30.529 29.700 -0.307 0.000 0.937 205 E HN 0.273 nan 8.360 nan 0.000 0.446 206 V N 4.667 124.509 119.914 -0.120 0.000 2.487 206 V HA 0.278 4.390 4.120 -0.015 0.000 0.298 206 V C 0.012 176.216 176.094 0.184 0.000 1.028 206 V CA -0.717 61.534 62.300 -0.082 0.000 0.860 206 V CB 1.370 32.934 31.823 -0.431 0.000 0.991 206 V HN 0.550 nan 8.190 nan 0.000 0.427 207 I N 5.025 125.727 120.570 0.220 0.000 2.471 207 I HA 0.174 4.335 4.170 -0.015 0.000 0.286 207 I C 0.512 176.834 176.117 0.341 0.000 1.079 207 I CA -0.422 61.029 61.300 0.252 0.000 1.398 207 I CB 1.371 39.462 38.000 0.152 0.000 1.403 207 I HN 0.574 nan 8.210 nan 0.000 0.530 208 V N 4.699 124.791 119.914 0.298 0.000 2.694 208 V HA 0.053 4.164 4.120 -0.015 0.000 0.306 208 V C 0.811 176.890 176.094 -0.025 0.000 1.054 208 V CA -0.576 61.760 62.300 0.060 0.000 1.161 208 V CB 0.237 32.005 31.823 -0.092 0.000 0.916 208 V HN 1.026 nan 8.190 nan 0.000 0.490 209 N N 1.729 120.375 118.700 -0.091 0.000 2.741 209 N HA -0.184 4.547 4.740 -0.015 0.000 0.250 209 N C 0.903 176.250 175.510 -0.273 0.000 1.115 209 N CA 1.359 54.327 53.050 -0.137 0.000 0.724 209 N CB -1.807 36.603 38.487 -0.128 0.000 1.090 209 N HN 1.290 nan 8.380 nan 0.000 0.558 210 S N -0.701 114.940 115.700 -0.097 0.000 2.634 210 S HA 0.023 4.484 4.470 -0.015 0.000 0.221 210 S C 1.343 175.914 174.600 -0.049 0.000 0.952 210 S CA 0.012 58.151 58.200 -0.101 0.000 0.930 210 S CB 0.261 63.476 63.200 0.024 0.000 0.780 210 S HN 0.421 nan 8.310 nan 0.000 0.498 211 E N 1.084 121.272 120.200 -0.020 0.000 2.427 211 E HA -0.026 4.315 4.350 -0.015 0.000 0.196 211 E C 0.290 176.979 176.600 0.148 0.000 1.028 211 E CA 0.154 56.614 56.400 0.100 0.000 0.864 211 E CB -0.485 29.310 29.700 0.157 0.000 0.813 211 E HN 0.873 nan 8.360 nan 0.000 0.514 212 Y N 0.000 120.328 120.300 0.046 0.000 2.660 212 Y HA 0.000 4.541 4.550 -0.016 0.000 0.201 212 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 212 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758