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 2x60_1_A DATA FIRST_RESID 1 DATA SEQUENCE VMKALILAGG SGERFWPLST PETPKQFLKL FGNKSLMRWT FERVLEEMDP DATA SEQUENCE KDVIVVTHKD YVERTKKELP ELPDENIIAE PMKKNTAPAC FIGTKLADDD DATA SEQUENCE EPVLVLPADH RIPDTKKFWK TVKKALDALE KYDGLFTFGI VPTRPETGYG DATA SEQUENCE YIEIGEELEE GVHKVAQFRE KPDLETAKKF VESGRFLWNS GMFLWKAREF DATA SEQUENCE IEEVKVCEPS IYENLKDVDP RNFEELKKAY EKVPSISVDY AVMEKSKKVR DATA SEQUENCE VVKADFEWSD LGNWSSVREI EGYTEESDEV ILVDSDRVFV KTHNKPIAVV DATA SEQUENCE GLSDVIVIDT PNGILICKEE YAQKVREVVK KLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.036 0.000 1.182 1 V CA 0.000 62.314 62.300 0.024 0.000 1.235 1 V CB 0.000 31.837 31.823 0.024 0.000 1.184 2 M N 2.791 122.416 119.600 0.041 0.000 2.436 2 M HA 0.633 5.156 4.480 0.072 0.000 0.331 2 M C -0.961 175.379 176.300 0.066 0.000 1.135 2 M CA -0.480 54.853 55.300 0.056 0.000 0.987 2 M CB 1.760 34.401 32.600 0.069 0.000 1.687 2 M HN 0.728 nan 8.290 nan 0.000 0.445 3 K N 2.549 122.987 120.400 0.063 0.000 2.208 3 K HA 0.759 5.122 4.320 0.072 0.000 0.247 3 K C -1.196 175.441 176.600 0.061 0.000 0.953 3 K CA -0.712 55.615 56.287 0.067 0.000 0.837 3 K CB 2.127 34.665 32.500 0.064 0.000 1.131 3 K HN 0.797 nan 8.250 nan 0.000 0.431 4 A N 2.598 125.466 122.820 0.080 0.000 2.330 4 A HA 0.539 4.902 4.320 0.072 0.000 0.327 4 A C -1.027 176.591 177.584 0.058 0.000 1.155 4 A CA -0.736 51.344 52.037 0.071 0.000 0.803 4 A CB 0.632 19.707 19.000 0.125 0.000 1.208 4 A HN 0.710 nan 8.150 nan 0.000 0.477 5 L N 4.418 125.654 121.223 0.022 0.000 2.353 5 L HA 0.553 4.937 4.340 0.072 0.000 0.270 5 L C -1.377 175.511 176.870 0.030 0.000 1.003 5 L CA -0.566 54.294 54.840 0.034 0.000 0.862 5 L CB 0.438 42.512 42.059 0.025 0.000 1.221 5 L HN 0.675 nan 8.230 nan 0.000 0.430 6 I N 5.701 126.296 120.570 0.043 0.000 2.312 6 I HA 0.189 4.402 4.170 0.072 0.000 0.291 6 I C -0.195 175.939 176.117 0.027 0.000 1.031 6 I CA -0.408 60.906 61.300 0.024 0.000 1.293 6 I CB 1.221 39.238 38.000 0.028 0.000 1.403 6 I HN 0.498 nan 8.210 nan 0.000 0.484 7 L N 7.263 128.499 121.223 0.021 0.000 2.342 7 L HA 0.403 4.786 4.340 0.072 0.000 0.285 7 L C 0.741 177.613 176.870 0.002 0.000 1.095 7 L CA 0.042 54.909 54.840 0.045 0.000 0.843 7 L CB 0.591 42.694 42.059 0.073 0.000 1.201 7 L HN 0.738 nan 8.230 nan 0.000 0.445 8 A N 2.289 125.117 122.820 0.013 0.000 2.663 8 A HA 0.462 4.825 4.320 0.072 0.000 0.273 8 A C 1.112 178.713 177.584 0.027 0.000 0.932 8 A CA 0.075 52.081 52.037 -0.052 0.000 1.055 8 A CB 0.260 19.195 19.000 -0.108 0.000 1.206 8 A HN 0.755 nan 8.150 nan 0.000 0.485 9 G N -0.429 108.445 108.800 0.124 0.000 3.126 9 G HA2 0.421 4.424 3.960 0.072 0.000 0.224 9 G HA3 0.421 4.424 3.960 0.072 0.000 0.224 9 G C 0.714 175.785 174.900 0.285 0.000 1.142 9 G CA 0.603 45.865 45.100 0.270 0.000 0.759 9 G HN 0.727 nan 8.290 nan 0.000 0.550 10 G N -0.246 108.643 108.800 0.149 0.000 2.588 10 G HA2 0.382 4.385 3.960 0.072 0.000 0.281 10 G HA3 0.382 4.385 3.960 0.072 0.000 0.281 10 G C 0.722 175.680 174.900 0.097 0.000 1.236 10 G CA 0.102 45.279 45.100 0.129 0.000 0.969 10 G HN 0.082 nan 8.290 nan 0.000 0.504 11 S N -1.105 114.649 115.700 0.090 0.000 2.492 11 S HA 0.261 4.774 4.470 0.072 0.000 0.218 11 S C 1.731 176.350 174.600 0.032 0.000 1.016 11 S CA 0.824 59.069 58.200 0.076 0.000 0.916 11 S CB 0.287 63.538 63.200 0.086 0.000 0.791 11 S HN 1.879 nan 8.310 nan 0.000 0.513 12 G N 2.277 111.103 108.800 0.042 0.000 2.246 12 G HA2 -0.279 3.724 3.960 0.072 0.000 0.273 12 G HA3 -0.279 3.724 3.960 0.072 0.000 0.273 12 G C 0.460 175.448 174.900 0.147 0.000 1.055 12 G CA 0.574 45.722 45.100 0.081 0.000 0.851 12 G HN 0.537 nan 8.290 nan 0.000 0.500 13 E N -0.600 119.675 120.200 0.125 0.000 2.118 13 E HA -0.153 4.240 4.350 0.072 0.000 0.195 13 E C 2.471 179.168 176.600 0.162 0.000 0.992 13 E CA 1.129 57.618 56.400 0.149 0.000 0.804 13 E CB -0.069 29.698 29.700 0.112 0.000 0.741 13 E HN 0.639 nan 8.360 nan 0.000 0.458 14 R N -0.272 120.270 120.500 0.071 0.000 2.339 14 R HA -0.028 4.355 4.340 0.072 0.000 0.199 14 R C 0.581 176.685 176.300 -0.326 0.000 1.018 14 R CA 0.412 56.468 56.100 -0.074 0.000 1.036 14 R CB 0.042 30.233 30.300 -0.180 0.000 0.899 14 R HN 0.101 nan 8.270 nan 0.000 0.473 15 F N -1.343 118.578 119.950 -0.048 0.000 2.684 15 F HA 0.146 4.716 4.527 0.071 0.000 0.298 15 F C 0.377 176.363 175.800 0.310 0.000 1.120 15 F CA -1.092 56.791 58.000 -0.195 0.000 1.332 15 F CB 0.104 38.825 39.000 -0.465 0.000 0.986 15 F HN 0.059 nan 8.300 nan 0.000 0.524 16 W N 4.636 126.151 121.300 0.358 0.000 2.181 16 W HA 0.180 4.882 4.660 0.071 0.000 0.335 16 W C -1.776 175.029 176.519 0.477 0.000 1.310 16 W CA -1.436 56.129 57.345 0.367 0.000 1.226 16 W CB 0.905 30.530 29.460 0.275 0.000 1.155 16 W HN -0.140 nan 8.180 nan 0.000 0.565 17 P HA -0.062 nan 4.420 nan 0.000 0.261 17 P C 1.246 178.355 177.300 -0.319 0.000 1.268 17 P CA 0.378 62.752 63.100 -1.210 0.000 0.833 17 P CB 0.398 31.129 31.700 -1.615 0.000 1.231 18 L N 0.056 121.340 121.223 0.102 0.000 2.093 18 L HA 0.065 4.448 4.340 0.072 0.000 0.208 18 L C 1.055 177.988 176.870 0.106 0.000 1.085 18 L CA 1.417 56.357 54.840 0.165 0.000 0.755 18 L CB -0.676 41.617 42.059 0.390 0.000 0.904 18 L HN -0.106 nan 8.230 nan 0.000 0.435 19 S N -0.945 114.852 115.700 0.161 0.000 2.438 19 S HA 0.506 5.019 4.470 0.072 0.000 0.293 19 S C -0.044 174.653 174.600 0.161 0.000 1.141 19 S CA -0.289 57.984 58.200 0.123 0.000 1.080 19 S CB 0.113 63.397 63.200 0.141 0.000 0.978 19 S HN 0.455 nan 8.310 nan 0.000 0.479 20 T N 3.122 117.731 114.554 0.092 0.000 2.924 20 T HA 0.570 4.963 4.350 0.072 0.000 0.291 20 T C -2.368 172.312 174.700 -0.032 0.000 1.045 20 T CA -1.983 60.141 62.100 0.039 0.000 1.015 20 T CB 1.249 70.141 68.868 0.041 0.000 1.103 20 T HN 0.223 nan 8.240 nan 0.000 0.496 21 P HA -0.093 nan 4.420 nan 0.000 0.217 21 P C 1.410 178.756 177.300 0.077 0.000 1.148 21 P CA 0.976 64.032 63.100 -0.072 0.000 0.828 21 P CB 0.140 31.689 31.700 -0.252 0.000 0.783 22 E N -1.066 119.148 120.200 0.023 0.000 2.107 22 E HA -0.025 4.368 4.350 0.072 0.000 0.191 22 E C 0.273 176.942 176.600 0.116 0.000 0.982 22 E CA 1.230 57.679 56.400 0.083 0.000 0.809 22 E CB -0.471 29.255 29.700 0.043 0.000 0.756 22 E HN 0.219 nan 8.360 nan 0.000 0.459 23 T N 3.171 117.776 114.554 0.084 0.000 3.209 23 T HA 0.306 4.699 4.350 0.072 0.000 0.366 23 T C -2.641 172.101 174.700 0.070 0.000 1.293 23 T CA -1.351 60.806 62.100 0.094 0.000 1.417 23 T CB 2.008 70.911 68.868 0.058 0.000 1.013 23 T HN -0.098 nan 8.240 nan 0.000 0.572 24 P HA 0.250 nan 4.420 nan 0.000 0.279 24 P C 0.986 178.180 177.300 -0.177 0.000 1.282 24 P CA -0.759 62.274 63.100 -0.112 0.000 0.788 24 P CB 0.947 32.463 31.700 -0.307 0.000 1.139 25 K N 0.576 120.842 120.400 -0.224 0.000 2.147 25 K HA -0.205 4.158 4.320 0.072 0.000 0.205 25 K C 1.547 177.916 176.600 -0.385 0.000 1.049 25 K CA 1.348 57.439 56.287 -0.326 0.000 0.936 25 K CB -0.670 31.580 32.500 -0.417 0.000 0.722 25 K HN 0.337 nan 8.250 nan 0.000 0.446 26 Q N 0.401 119.901 119.800 -0.501 0.000 2.297 26 Q HA -0.147 4.236 4.340 0.072 0.000 0.208 26 Q C 0.870 176.465 176.000 -0.675 0.000 0.981 26 Q CA 1.242 56.666 55.803 -0.631 0.000 0.876 26 Q CB -0.322 27.921 28.738 -0.825 0.000 0.921 26 Q HN 0.479 nan 8.270 nan 0.000 0.446 27 F N 0.720 120.562 119.950 -0.180 0.000 2.664 27 F HA 0.369 4.937 4.527 0.069 0.000 0.303 27 F C 0.769 176.498 175.800 -0.117 0.000 1.092 27 F CA -0.474 57.443 58.000 -0.137 0.000 1.305 27 F CB 0.278 39.195 39.000 -0.139 0.000 1.054 27 F HN -0.122 nan 8.300 nan 0.000 0.565 28 L N 0.536 121.733 121.223 -0.044 0.000 2.399 28 L HA 0.350 4.733 4.340 0.072 0.000 0.265 28 L C 0.494 177.320 176.870 -0.073 0.000 1.089 28 L CA -0.679 54.120 54.840 -0.069 0.000 0.802 28 L CB 1.082 43.045 42.059 -0.160 0.000 1.180 28 L HN -0.084 nan 8.230 nan 0.000 0.454 29 K N 2.856 123.226 120.400 -0.049 0.000 2.598 29 K HA 0.262 4.625 4.320 0.072 0.000 0.226 29 K C 0.828 177.379 176.600 -0.082 0.000 1.156 29 K CA -0.162 56.119 56.287 -0.011 0.000 1.122 29 K CB 0.501 33.015 32.500 0.023 0.000 1.739 29 K HN 0.551 nan 8.250 nan 0.000 0.472 30 L N 0.513 121.596 121.223 -0.234 0.000 2.141 30 L HA -0.012 4.371 4.340 0.072 0.000 0.209 30 L C 0.062 176.415 176.870 -0.862 0.000 1.094 30 L CA 1.225 55.720 54.840 -0.575 0.000 0.763 30 L CB -0.052 41.514 42.059 -0.821 0.000 0.908 30 L HN 0.286 nan 8.230 nan 0.000 0.437 31 F N -1.170 118.808 119.950 0.047 0.000 2.591 31 F HA 0.621 5.191 4.527 0.072 0.000 0.309 31 F C 0.751 176.692 175.800 0.236 0.000 1.098 31 F CA -0.813 57.220 58.000 0.054 0.000 0.937 31 F CB 1.068 40.008 39.000 -0.100 0.000 1.250 31 F HN 0.028 nan 8.300 nan 0.000 0.447 32 G N 2.190 111.243 108.800 0.421 0.000 0.000 32 G HA2 -0.320 3.683 3.960 0.072 0.000 0.000 32 G HA3 -0.320 3.683 3.960 0.072 0.000 0.000 32 G C -0.123 174.962 174.900 0.308 0.000 0.000 32 G CA -0.198 45.183 45.100 0.468 0.000 0.000 32 G HN 0.906 nan 8.290 nan 0.000 0.000 33 N N 0.190 119.001 118.700 0.184 0.000 2.327 33 N HA 0.262 5.045 4.740 0.072 0.000 0.231 33 N C 0.097 175.579 175.510 -0.045 0.000 1.130 33 N CA 0.394 53.478 53.050 0.057 0.000 0.845 33 N CB -0.096 38.404 38.487 0.022 0.000 1.073 33 N HN 0.563 nan 8.380 nan 0.000 0.496 34 K N -0.782 119.570 120.400 -0.080 0.000 2.385 34 K HA 0.383 4.746 4.320 0.072 0.000 0.248 34 K C -0.262 176.305 176.600 -0.055 0.000 0.955 34 K CA -0.897 55.228 56.287 -0.269 0.000 0.816 34 K CB 1.624 33.622 32.500 -0.837 0.000 1.250 34 K HN 0.114 nan 8.250 nan 0.000 0.434 35 S N 1.138 116.812 115.700 -0.043 0.000 2.596 35 S HA 0.128 4.641 4.470 0.072 0.000 0.260 35 S C 1.428 176.100 174.600 0.120 0.000 1.336 35 S CA -0.560 57.660 58.200 0.034 0.000 0.993 35 S CB 0.289 63.509 63.200 0.033 0.000 0.923 35 S HN 0.581 nan 8.310 nan 0.000 0.567 36 L N 0.486 121.740 121.223 0.051 0.000 2.013 36 L HA -0.180 4.203 4.340 0.072 0.000 0.212 36 L C 2.789 179.688 176.870 0.049 0.000 1.073 36 L CA 2.080 56.952 54.840 0.054 0.000 0.753 36 L CB -0.575 41.416 42.059 -0.114 0.000 0.890 36 L HN 0.796 nan 8.230 nan 0.000 0.432 37 M N -0.379 119.193 119.600 -0.046 0.000 2.132 37 M HA -0.232 4.291 4.480 0.072 0.000 0.263 37 M C 2.448 178.780 176.300 0.054 0.000 1.065 37 M CA 1.591 56.865 55.300 -0.043 0.000 1.122 37 M CB -0.034 32.493 32.600 -0.123 0.000 1.365 37 M HN 0.053 nan 8.290 nan 0.000 0.411 38 R N -0.153 120.372 120.500 0.043 0.000 2.073 38 R HA -0.162 4.221 4.340 0.072 0.000 0.234 38 R C 1.621 177.959 176.300 0.063 0.000 1.134 38 R CA 2.385 58.508 56.100 0.038 0.000 0.952 38 R CB -1.086 29.164 30.300 -0.084 0.000 0.850 38 R HN 0.576 nan 8.270 nan 0.000 0.433 39 W N 0.199 121.509 121.300 0.017 0.000 2.318 39 W HA -0.209 4.494 4.660 0.071 0.000 0.313 39 W C 2.314 178.810 176.519 -0.038 0.000 1.221 39 W CA 1.931 59.267 57.345 -0.016 0.000 1.266 39 W CB -0.710 28.728 29.460 -0.037 0.000 1.150 39 W HN 0.120 nan 8.180 nan 0.000 0.496 40 T N 0.223 114.898 114.554 0.203 0.000 2.699 40 T HA -0.294 4.099 4.350 0.072 0.000 0.268 40 T C 1.394 176.170 174.700 0.128 0.000 1.036 40 T CA 1.630 63.773 62.100 0.072 0.000 1.147 40 T CB -0.708 68.174 68.868 0.022 0.000 0.862 40 T HN 0.058 nan 8.240 nan 0.000 0.446 41 F N 1.687 121.643 119.950 0.010 0.000 2.163 41 F HA 0.059 4.631 4.527 0.075 0.000 0.297 41 F C 2.273 178.096 175.800 0.038 0.000 1.094 41 F CA 0.966 58.977 58.000 0.019 0.000 1.290 41 F CB -0.376 38.627 39.000 0.006 0.000 1.017 41 F HN 0.150 nan 8.300 nan 0.000 0.483 42 E N -0.211 119.985 120.200 -0.005 0.000 2.153 42 E HA -0.226 4.167 4.350 0.072 0.000 0.194 42 E C 2.373 178.959 176.600 -0.023 0.000 0.988 42 E CA 0.767 57.108 56.400 -0.099 0.000 0.811 42 E CB -0.189 29.480 29.700 -0.053 0.000 0.746 42 E HN 0.310 nan 8.360 nan 0.000 0.466 43 R N 0.611 121.134 120.500 0.039 0.000 2.073 43 R HA -0.143 4.240 4.340 0.072 0.000 0.234 43 R C 2.176 178.617 176.300 0.235 0.000 1.134 43 R CA 1.277 57.408 56.100 0.052 0.000 0.952 43 R CB -0.212 29.981 30.300 -0.179 0.000 0.850 43 R HN 0.060 nan 8.270 nan 0.000 0.433 44 V N 1.502 121.509 119.914 0.155 0.000 2.307 44 V HA -0.222 3.941 4.120 0.072 0.000 0.245 44 V C 2.336 178.549 176.094 0.198 0.000 1.045 44 V CA 1.572 64.070 62.300 0.329 0.000 1.024 44 V CB -0.318 31.620 31.823 0.193 0.000 0.651 44 V HN 0.359 nan 8.190 nan 0.000 0.449 45 L N -0.295 120.856 121.223 -0.121 0.000 2.353 45 L HA -0.180 4.203 4.340 0.072 0.000 0.220 45 L C 2.421 179.202 176.870 -0.148 0.000 1.133 45 L CA 1.105 55.807 54.840 -0.230 0.000 0.798 45 L CB -0.651 41.129 42.059 -0.466 0.000 0.922 45 L HN 0.455 nan 8.230 nan 0.000 0.445 46 E N 0.043 120.200 120.200 -0.073 0.000 2.085 46 E HA -0.221 4.172 4.350 0.072 0.000 0.194 46 E C 1.693 178.107 176.600 -0.310 0.000 0.994 46 E CA 1.203 57.520 56.400 -0.139 0.000 0.801 46 E CB 0.130 29.802 29.700 -0.047 0.000 0.743 46 E HN 0.436 nan 8.360 nan 0.000 0.453 47 E N -0.995 118.883 120.200 -0.536 0.000 2.490 47 E HA 0.171 4.564 4.350 0.072 0.000 0.209 47 E C 0.291 176.649 176.600 -0.405 0.000 0.971 47 E CA 0.154 56.158 56.400 -0.660 0.000 0.988 47 E CB 0.743 29.631 29.700 -1.353 0.000 1.029 47 E HN 0.220 nan 8.360 nan 0.000 0.496 48 M N 0.658 120.112 119.600 -0.244 0.000 2.528 48 M HA 0.278 4.801 4.480 0.072 0.000 0.321 48 M C -0.699 175.558 176.300 -0.071 0.000 1.153 48 M CA -0.798 54.440 55.300 -0.103 0.000 0.951 48 M CB 2.194 34.811 32.600 0.028 0.000 1.705 48 M HN -0.270 nan 8.290 nan 0.000 0.451 49 D N 2.712 123.090 120.400 -0.037 0.000 2.351 49 D HA 0.180 4.863 4.640 0.072 0.000 0.251 49 D C -1.680 174.641 176.300 0.034 0.000 1.137 49 D CA -1.208 52.784 54.000 -0.013 0.000 0.879 49 D CB 1.340 42.136 40.800 -0.005 0.000 1.181 49 D HN 0.216 nan 8.370 nan 0.000 0.448 50 P HA -0.239 nan 4.420 nan 0.000 0.217 50 P C 0.811 178.195 177.300 0.140 0.000 1.148 50 P CA 1.603 64.801 63.100 0.163 0.000 0.834 50 P CB -0.009 31.807 31.700 0.193 0.000 0.783 51 K N -0.946 119.506 120.400 0.086 0.000 2.280 51 K HA -0.114 4.249 4.320 0.072 0.000 0.202 51 K C 0.938 177.580 176.600 0.070 0.000 1.047 51 K CA 1.477 57.805 56.287 0.068 0.000 0.942 51 K CB -0.510 32.018 32.500 0.046 0.000 0.739 51 K HN 0.109 nan 8.250 nan 0.000 0.457 52 D N 1.173 121.619 120.400 0.076 0.000 2.339 52 D HA 0.061 4.744 4.640 0.072 0.000 0.217 52 D C -0.323 176.036 176.300 0.099 0.000 1.050 52 D CA 0.185 54.230 54.000 0.075 0.000 0.856 52 D CB 0.688 41.526 40.800 0.064 0.000 0.922 52 D HN 0.004 nan 8.370 nan 0.000 0.518 53 V N 1.934 121.924 119.914 0.127 0.000 2.459 53 V HA 0.383 4.546 4.120 0.072 0.000 0.295 53 V C 0.179 176.344 176.094 0.119 0.000 1.029 53 V CA -0.673 61.719 62.300 0.155 0.000 0.874 53 V CB 2.653 34.635 31.823 0.265 0.000 0.985 53 V HN -0.078 nan 8.190 nan 0.000 0.438 54 I N 4.370 124.997 120.570 0.095 0.000 2.465 54 I HA 0.492 4.706 4.170 0.072 0.000 0.291 54 I C -0.834 175.318 176.117 0.058 0.000 1.014 54 I CA -0.813 60.528 61.300 0.069 0.000 1.093 54 I CB 2.294 40.336 38.000 0.069 0.000 1.267 54 I HN 0.280 nan 8.210 nan 0.000 0.431 55 V N 6.945 126.879 119.914 0.034 0.000 2.384 55 V HA 0.333 4.496 4.120 0.072 0.000 0.287 55 V C 0.008 176.132 176.094 0.051 0.000 1.020 55 V CA -0.698 61.618 62.300 0.027 0.000 0.850 55 V CB 1.868 33.679 31.823 -0.019 0.000 0.987 55 V HN 0.378 nan 8.190 nan 0.000 0.436 56 V N 4.901 124.859 119.914 0.074 0.000 2.407 56 V HA 0.622 4.785 4.120 0.072 0.000 0.278 56 V C 0.357 176.523 176.094 0.121 0.000 1.037 56 V CA -0.013 62.348 62.300 0.102 0.000 0.900 56 V CB 1.468 33.370 31.823 0.133 0.000 0.983 56 V HN 1.037 nan 8.190 nan 0.000 0.459 57 T N 2.510 117.145 114.554 0.135 0.000 2.887 57 T HA 0.410 4.804 4.350 0.072 0.000 0.292 57 T C -0.524 174.299 174.700 0.204 0.000 1.087 57 T CA -0.559 61.667 62.100 0.209 0.000 1.009 57 T CB 1.537 70.552 68.868 0.246 0.000 1.203 57 T HN 0.702 nan 8.240 nan 0.000 0.518 58 H N 1.752 120.937 119.070 0.192 0.000 2.771 58 H HA 0.099 4.705 4.556 0.083 0.000 0.364 58 H C 1.434 176.722 175.328 -0.066 0.000 1.133 58 H CA 0.319 56.384 56.048 0.027 0.000 1.423 58 H CB 1.040 30.723 29.762 -0.132 0.000 1.425 58 H HN 0.760 nan 8.280 nan 0.000 0.606 59 K N 2.412 122.624 120.400 -0.313 0.000 2.097 59 K HA -0.143 4.220 4.320 0.072 0.000 0.206 59 K C 0.774 177.313 176.600 -0.101 0.000 1.049 59 K CA 1.674 57.836 56.287 -0.209 0.000 0.933 59 K CB 0.108 32.413 32.500 -0.326 0.000 0.717 59 K HN 0.455 nan 8.250 nan 0.000 0.442 60 D N 0.682 121.067 120.400 -0.025 0.000 2.219 60 D HA -0.128 4.555 4.640 0.072 0.000 0.205 60 D C 1.143 177.396 176.300 -0.078 0.000 0.970 60 D CA 1.070 54.990 54.000 -0.133 0.000 0.851 60 D CB -0.148 40.488 40.800 -0.273 0.000 0.943 60 D HN 0.374 nan 8.370 nan 0.000 0.488 61 Y N 0.212 120.600 120.300 0.147 0.000 2.471 61 Y HA 0.103 4.698 4.550 0.075 0.000 0.286 61 Y C 2.059 178.008 175.900 0.081 0.000 1.188 61 Y CA -0.519 57.669 58.100 0.147 0.000 1.286 61 Y CB -0.605 38.060 38.460 0.342 0.000 1.072 61 Y HN -0.190 nan 8.280 nan 0.000 0.517 62 V N -0.298 119.685 119.914 0.114 0.000 2.244 62 V HA -0.202 3.961 4.120 0.072 0.000 0.244 62 V C 2.219 178.318 176.094 0.007 0.000 1.042 62 V CA 1.771 64.097 62.300 0.045 0.000 1.006 62 V CB -0.203 31.599 31.823 -0.034 0.000 0.641 62 V HN 0.226 nan 8.190 nan 0.000 0.446 63 E N 0.215 120.400 120.200 -0.025 0.000 2.085 63 E HA -0.252 4.142 4.350 0.072 0.000 0.194 63 E C 2.301 178.852 176.600 -0.081 0.000 0.994 63 E CA 1.374 57.742 56.400 -0.052 0.000 0.801 63 E CB -0.393 29.272 29.700 -0.059 0.000 0.743 63 E HN 0.403 nan 8.360 nan 0.000 0.453 64 R N 0.508 120.934 120.500 -0.123 0.000 2.096 64 R HA -0.061 4.322 4.340 0.072 0.000 0.235 64 R C 2.252 178.432 176.300 -0.199 0.000 1.127 64 R CA 1.884 57.807 56.100 -0.295 0.000 0.968 64 R CB -0.732 29.174 30.300 -0.658 0.000 0.861 64 R HN 0.099 nan 8.270 nan 0.000 0.440 65 T N 0.691 115.242 114.554 -0.005 0.000 2.746 65 T HA -0.111 4.282 4.350 0.072 0.000 0.267 65 T C 1.535 176.225 174.700 -0.018 0.000 1.039 65 T CA 1.616 63.773 62.100 0.095 0.000 1.142 65 T CB -0.118 68.825 68.868 0.125 0.000 0.866 65 T HN 0.324 nan 8.240 nan 0.000 0.444 66 K N 0.851 121.228 120.400 -0.039 0.000 2.032 66 K HA -0.103 4.260 4.320 0.072 0.000 0.209 66 K C 2.482 179.048 176.600 -0.058 0.000 1.048 66 K CA 0.995 57.249 56.287 -0.055 0.000 0.927 66 K CB -0.057 32.415 32.500 -0.047 0.000 0.712 66 K HN 0.137 nan 8.250 nan 0.000 0.441 67 K N 1.082 121.443 120.400 -0.066 0.000 2.032 67 K HA -0.137 4.226 4.320 0.072 0.000 0.209 67 K C 1.954 178.524 176.600 -0.050 0.000 1.048 67 K CA 1.295 57.544 56.287 -0.064 0.000 0.927 67 K CB -0.199 32.248 32.500 -0.089 0.000 0.712 67 K HN 0.204 nan 8.250 nan 0.000 0.441 68 E N 0.411 120.585 120.200 -0.044 0.000 2.153 68 E HA -0.063 4.330 4.350 0.072 0.000 0.194 68 E C 0.779 177.360 176.600 -0.032 0.000 0.988 68 E CA 0.711 57.103 56.400 -0.013 0.000 0.811 68 E CB 0.141 29.876 29.700 0.057 0.000 0.746 68 E HN 0.271 nan 8.360 nan 0.000 0.466 69 L N 2.047 123.219 121.223 -0.086 0.000 2.637 69 L HA 0.195 4.578 4.340 0.072 0.000 0.241 69 L C -1.776 175.033 176.870 -0.101 0.000 1.398 69 L CA -1.093 53.640 54.840 -0.178 0.000 0.895 69 L CB 1.245 43.009 42.059 -0.492 0.000 1.183 69 L HN -0.128 nan 8.230 nan 0.000 0.497 70 P HA -0.125 nan 4.420 nan 0.000 0.225 70 P C 0.707 178.030 177.300 0.037 0.000 1.148 70 P CA 1.113 64.215 63.100 0.004 0.000 0.779 70 P CB 0.530 32.237 31.700 0.012 0.000 0.780 71 E N -0.477 119.786 120.200 0.105 0.000 2.230 71 E HA 0.022 4.416 4.350 0.072 0.000 0.192 71 E C 0.776 177.470 176.600 0.156 0.000 0.987 71 E CA -0.026 56.470 56.400 0.161 0.000 0.841 71 E CB -0.529 29.338 29.700 0.278 0.000 0.783 71 E HN 0.151 nan 8.360 nan 0.000 0.481 72 L N 2.355 123.628 121.223 0.083 0.000 2.361 72 L HA 0.219 4.602 4.340 0.072 0.000 0.278 72 L C -2.401 174.471 176.870 0.004 0.000 1.113 72 L CA -2.052 52.799 54.840 0.018 0.000 0.849 72 L CB 0.368 42.297 42.059 -0.216 0.000 1.155 72 L HN -0.170 nan 8.230 nan 0.000 0.452 73 P HA 0.046 nan 4.420 nan 0.000 0.266 73 P C -0.098 177.200 177.300 -0.003 0.000 1.195 73 P CA -0.051 63.058 63.100 0.014 0.000 0.768 73 P CB 0.558 32.273 31.700 0.025 0.000 0.838 74 D N 1.927 122.322 120.400 -0.009 0.000 2.149 74 D HA -0.228 4.455 4.640 0.072 0.000 0.194 74 D C 1.613 177.907 176.300 -0.010 0.000 1.001 74 D CA 1.657 55.647 54.000 -0.016 0.000 0.849 74 D CB -0.297 40.492 40.800 -0.017 0.000 0.939 74 D HN 0.654 nan 8.370 nan 0.000 0.449 75 E N 0.223 120.423 120.200 -0.000 0.000 2.204 75 E HA -0.141 4.252 4.350 0.072 0.000 0.194 75 E C 1.127 177.735 176.600 0.014 0.000 0.989 75 E CA 0.813 57.217 56.400 0.007 0.000 0.824 75 E CB -0.305 29.402 29.700 0.012 0.000 0.756 75 E HN 0.134 nan 8.360 nan 0.000 0.477 76 N N 0.548 119.257 118.700 0.015 0.000 2.521 76 N HA 0.125 4.908 4.740 0.072 0.000 0.188 76 N C -0.314 175.204 175.510 0.013 0.000 1.146 76 N CA 0.441 53.505 53.050 0.023 0.000 0.893 76 N CB 0.151 38.658 38.487 0.033 0.000 0.975 76 N HN 0.274 nan 8.380 nan 0.000 0.451 77 I N 1.715 122.286 120.570 0.002 0.000 2.291 77 I HA 0.141 4.354 4.170 0.072 0.000 0.290 77 I C -0.343 175.783 176.117 0.014 0.000 1.050 77 I CA -0.535 60.768 61.300 0.004 0.000 1.245 77 I CB 0.698 38.693 38.000 -0.007 0.000 1.405 77 I HN -0.177 nan 8.210 nan 0.000 0.478 78 I N 5.877 126.466 120.570 0.032 0.000 2.352 78 I HA 0.272 4.485 4.170 0.072 0.000 0.290 78 I C 0.765 176.900 176.117 0.029 0.000 1.036 78 I CA -0.162 61.160 61.300 0.037 0.000 1.336 78 I CB 1.065 39.103 38.000 0.062 0.000 1.407 78 I HN 0.506 nan 8.210 nan 0.000 0.497 79 A N 7.017 129.838 122.820 0.001 0.000 2.289 79 A HA 0.476 4.839 4.320 0.072 0.000 0.298 79 A C 0.177 177.746 177.584 -0.024 0.000 1.208 79 A CA -0.559 51.459 52.037 -0.032 0.000 0.845 79 A CB 0.388 19.313 19.000 -0.124 0.000 1.125 79 A HN 0.736 nan 8.150 nan 0.000 0.517 80 E N 3.502 123.660 120.200 -0.070 0.000 2.242 80 E HA 0.266 4.660 4.350 0.072 0.000 0.275 80 E C -1.583 174.875 176.600 -0.238 0.000 1.002 80 E CA -1.877 54.422 56.400 -0.169 0.000 0.841 80 E CB 1.493 31.156 29.700 -0.063 0.000 1.109 80 E HN 0.483 nan 8.360 nan 0.000 0.394 81 P HA -0.098 nan 4.420 nan 0.000 0.220 81 P C 0.073 177.277 177.300 -0.160 0.000 1.152 81 P CA 1.337 64.354 63.100 -0.139 0.000 0.812 81 P CB 0.260 31.787 31.700 -0.289 0.000 0.792 82 M N -3.976 115.618 119.600 -0.010 0.000 2.605 82 M HA 0.445 4.968 4.480 0.072 0.000 0.281 82 M C -1.375 175.144 176.300 0.364 0.000 1.166 82 M CA -1.077 54.385 55.300 0.270 0.000 0.875 82 M CB 1.830 34.568 32.600 0.230 0.000 1.732 82 M HN -0.458 nan 8.290 nan 0.000 0.504 83 K N 1.781 122.403 120.400 0.369 0.000 2.447 83 K HA 0.189 4.553 4.320 0.072 0.000 0.281 83 K C -0.077 176.646 176.600 0.204 0.000 1.031 83 K CA 0.005 56.466 56.287 0.290 0.000 1.019 83 K CB 0.532 33.162 32.500 0.217 0.000 0.918 83 K HN 0.424 nan 8.250 nan 0.000 0.476 84 K N 2.745 123.247 120.400 0.170 0.000 2.564 84 K HA 0.113 4.476 4.320 0.072 0.000 0.205 84 K C -0.212 176.422 176.600 0.056 0.000 1.053 84 K CA -0.341 55.963 56.287 0.029 0.000 1.072 84 K CB -0.276 32.093 32.500 -0.219 0.000 0.822 84 K HN 0.708 nan 8.250 nan 0.000 0.497 85 N N 0.625 119.395 118.700 0.116 0.000 6.750 85 N HA -0.231 4.552 4.740 0.072 0.000 0.412 85 N C 1.062 176.658 175.510 0.143 0.000 0.937 85 N CA 1.798 54.925 53.050 0.129 0.000 1.334 85 N CB -0.529 38.030 38.487 0.120 0.000 0.815 85 N HN 0.281 nan 8.380 nan 0.000 0.330 86 T N -2.429 112.218 114.554 0.154 0.000 2.857 86 T HA 0.154 4.547 4.350 0.072 0.000 0.266 86 T C 1.909 176.725 174.700 0.194 0.000 1.048 86 T CA 2.312 64.519 62.100 0.178 0.000 1.139 86 T CB -0.628 68.356 68.868 0.193 0.000 0.874 86 T HN 0.747 nan 8.240 nan 0.000 0.455 87 A N 3.194 126.113 122.820 0.166 0.000 1.892 87 A HA 0.015 4.379 4.320 0.072 0.000 0.218 87 A C 0.419 178.136 177.584 0.221 0.000 1.188 87 A CA 1.622 53.772 52.037 0.188 0.000 0.631 87 A CB -1.665 17.401 19.000 0.111 0.000 0.822 87 A HN 0.494 nan 8.150 nan 0.000 0.447 88 P HA -0.064 nan 4.420 nan 0.000 0.214 88 P C 1.803 179.278 177.300 0.292 0.000 1.162 88 P CA 1.903 65.067 63.100 0.106 0.000 0.874 88 P CB -0.182 31.412 31.700 -0.176 0.000 0.784 89 A N -1.013 121.979 122.820 0.287 0.000 1.978 89 A HA -0.240 4.123 4.320 0.072 0.000 0.220 89 A C 2.356 180.117 177.584 0.295 0.000 1.170 89 A CA 1.699 53.922 52.037 0.309 0.000 0.636 89 A CB -1.908 17.245 19.000 0.256 0.000 0.810 89 A HN 0.216 nan 8.150 nan 0.000 0.448 90 C N -2.313 117.174 119.300 0.312 0.000 2.422 90 C HA -0.066 4.437 4.460 0.072 0.000 0.279 90 C C 2.342 177.590 174.990 0.429 0.000 1.305 90 C CA 1.056 60.270 59.018 0.328 0.000 1.757 90 C CB -1.567 26.387 27.740 0.356 0.000 1.962 90 C HN 0.690 nan 8.230 nan 0.000 0.499 91 F N 2.049 122.230 119.950 0.384 0.000 2.118 91 F HA 0.024 4.589 4.527 0.064 0.000 0.293 91 F C 2.168 178.131 175.800 0.271 0.000 1.102 91 F CA 1.800 60.032 58.000 0.386 0.000 1.247 91 F CB -0.375 38.765 39.000 0.233 0.000 1.017 91 F HN 0.230 nan 8.300 nan 0.000 0.475 92 I N -1.856 119.010 120.570 0.493 0.000 2.493 92 I HA 0.029 4.242 4.170 0.072 0.000 0.254 92 I C 2.252 178.492 176.117 0.206 0.000 1.160 92 I CA 1.483 62.989 61.300 0.342 0.000 1.445 92 I CB -1.505 36.689 38.000 0.323 0.000 1.086 92 I HN 0.158 nan 8.210 nan 0.000 0.433 93 G N 1.330 110.252 108.800 0.204 0.000 2.394 93 G HA2 -0.159 3.844 3.960 0.072 0.000 0.214 93 G HA3 -0.159 3.844 3.960 0.072 0.000 0.214 93 G C 1.546 176.517 174.900 0.119 0.000 1.176 93 G CA 1.268 46.457 45.100 0.148 0.000 0.786 93 G HN 0.384 nan 8.290 nan 0.000 0.533 94 T N 0.612 115.242 114.554 0.127 0.000 2.821 94 T HA -0.081 4.313 4.350 0.072 0.000 0.267 94 T C 2.231 176.954 174.700 0.039 0.000 1.046 94 T CA 1.567 63.739 62.100 0.121 0.000 1.139 94 T CB -0.149 68.835 68.868 0.193 0.000 0.871 94 T HN 0.464 nan 8.240 nan 0.000 0.454 95 K N 1.298 121.669 120.400 -0.049 0.000 2.089 95 K HA -0.120 4.243 4.320 0.072 0.000 0.210 95 K C 2.017 178.634 176.600 0.028 0.000 1.048 95 K CA 1.413 57.672 56.287 -0.047 0.000 0.926 95 K CB -0.588 31.903 32.500 -0.016 0.000 0.714 95 K HN 0.297 nan 8.250 nan 0.000 0.448 96 L N 0.746 122.001 121.223 0.054 0.000 2.261 96 L HA -0.089 4.294 4.340 0.072 0.000 0.216 96 L C 1.424 178.328 176.870 0.057 0.000 1.114 96 L CA 0.373 55.248 54.840 0.058 0.000 0.777 96 L CB -0.717 41.381 42.059 0.065 0.000 0.910 96 L HN 0.289 nan 8.230 nan 0.000 0.440 97 A N -0.306 122.553 122.820 0.064 0.000 2.310 97 A HA 0.123 4.486 4.320 0.072 0.000 0.260 97 A C 0.128 177.748 177.584 0.060 0.000 1.112 97 A CA -0.455 51.623 52.037 0.068 0.000 0.804 97 A CB 0.156 19.210 19.000 0.090 0.000 1.081 97 A HN 0.076 nan 8.150 nan 0.000 0.499 98 D N -0.607 119.829 120.400 0.059 0.000 2.377 98 D HA 0.120 4.804 4.640 0.072 0.000 0.245 98 D C 0.305 176.643 176.300 0.064 0.000 1.196 98 D CA -0.222 53.811 54.000 0.054 0.000 0.962 98 D CB 0.641 41.470 40.800 0.048 0.000 1.127 98 D HN 0.465 nan 8.370 nan 0.000 0.471 99 D N -0.121 120.313 120.400 0.057 0.000 2.117 99 D HA -0.117 4.566 4.640 0.072 0.000 0.197 99 D C 0.521 176.866 176.300 0.075 0.000 0.987 99 D CA 1.156 55.194 54.000 0.062 0.000 0.829 99 D CB 0.058 40.889 40.800 0.051 0.000 0.961 99 D HN 0.286 nan 8.370 nan 0.000 0.460 100 D N 0.595 121.035 120.400 0.066 0.000 2.370 100 D HA 0.030 4.713 4.640 0.072 0.000 0.230 100 D C -0.176 176.169 176.300 0.074 0.000 1.143 100 D CA 0.038 54.079 54.000 0.069 0.000 0.834 100 D CB -0.112 40.719 40.800 0.052 0.000 0.944 100 D HN 0.267 nan 8.370 nan 0.000 0.504 101 E N 2.179 122.430 120.200 0.085 0.000 2.130 101 E HA 0.166 4.559 4.350 0.072 0.000 0.284 101 E C -2.375 174.291 176.600 0.110 0.000 1.018 101 E CA -2.291 54.159 56.400 0.083 0.000 0.817 101 E CB 1.397 31.143 29.700 0.077 0.000 1.078 101 E HN -0.073 nan 8.360 nan 0.000 0.396 102 P HA 0.012 nan 4.420 nan 0.000 0.276 102 P C -0.704 176.632 177.300 0.059 0.000 1.264 102 P CA -0.070 63.086 63.100 0.092 0.000 0.769 102 P CB 0.811 32.543 31.700 0.052 0.000 0.840 103 V N 5.620 125.559 119.914 0.042 0.000 2.427 103 V HA 0.257 4.420 4.120 0.072 0.000 0.286 103 V C 0.471 176.413 176.094 -0.255 0.000 1.034 103 V CA -0.726 61.537 62.300 -0.062 0.000 0.893 103 V CB 1.457 33.277 31.823 -0.006 0.000 0.982 103 V HN 0.410 nan 8.190 nan 0.000 0.452 104 L N 6.816 127.939 121.223 -0.167 0.000 2.280 104 L HA 0.619 5.002 4.340 0.072 0.000 0.287 104 L C -0.452 176.302 176.870 -0.193 0.000 1.023 104 L CA 0.174 54.903 54.840 -0.185 0.000 0.819 104 L CB 1.443 43.447 42.059 -0.092 0.000 1.212 104 L HN 0.446 nan 8.230 nan 0.000 0.420 105 V N 6.784 126.538 119.914 -0.267 0.000 2.394 105 V HA 0.439 4.602 4.120 0.072 0.000 0.282 105 V C -0.003 176.055 176.094 -0.061 0.000 1.031 105 V CA -0.437 61.765 62.300 -0.164 0.000 0.881 105 V CB 1.236 32.925 31.823 -0.223 0.000 0.982 105 V HN 0.603 nan 8.190 nan 0.000 0.451 106 L N 6.910 128.108 121.223 -0.041 0.000 2.372 106 L HA 0.479 4.862 4.340 0.072 0.000 0.274 106 L C -2.633 174.178 176.870 -0.099 0.000 0.988 106 L CA -1.831 52.965 54.840 -0.074 0.000 0.833 106 L CB 2.521 44.536 42.059 -0.074 0.000 1.236 106 L HN 0.387 nan 8.230 nan 0.000 0.410 107 P HA 0.002 nan 4.420 nan 0.000 0.267 107 P C 0.079 177.188 177.300 -0.318 0.000 1.200 107 P CA 0.049 62.982 63.100 -0.278 0.000 0.772 107 P CB 0.961 32.361 31.700 -0.500 0.000 0.855 108 A N 2.482 125.178 122.820 -0.207 0.000 2.278 108 A HA 0.025 4.388 4.320 0.072 0.000 0.212 108 A C 0.677 178.157 177.584 -0.173 0.000 1.213 108 A CA 0.490 52.426 52.037 -0.167 0.000 0.840 108 A CB -0.651 18.258 19.000 -0.152 0.000 0.866 108 A HN 0.584 nan 8.150 nan 0.000 0.489 109 D N -1.213 119.060 120.400 -0.211 0.000 2.740 109 D HA 0.097 4.780 4.640 0.072 0.000 0.301 109 D C -0.575 175.738 176.300 0.021 0.000 1.408 109 D CA -0.313 53.615 54.000 -0.119 0.000 0.808 109 D CB -0.545 40.196 40.800 -0.100 0.000 1.128 109 D HN 0.238 nan 8.370 nan 0.000 0.465 110 H N 0.814 119.822 119.070 -0.103 0.000 2.502 110 H HA 0.519 5.119 4.556 0.073 0.000 0.338 110 H C -0.206 174.982 175.328 -0.234 0.000 1.155 110 H CA -0.505 55.431 56.048 -0.187 0.000 1.237 110 H CB 1.507 31.249 29.762 -0.034 0.000 1.534 110 H HN 0.034 nan 8.280 nan 0.000 0.523 111 R N 2.263 122.636 120.500 -0.211 0.000 2.343 111 R HA 0.477 4.860 4.340 0.072 0.000 0.320 111 R C -1.116 175.024 176.300 -0.267 0.000 0.956 111 R CA -0.380 55.542 56.100 -0.297 0.000 0.836 111 R CB 0.138 30.214 30.300 -0.373 0.000 1.151 111 R HN 0.621 nan 8.270 nan 0.000 0.450 112 I N 7.747 128.155 120.570 -0.269 0.000 2.719 112 I HA 0.242 4.455 4.170 0.072 0.000 0.275 112 I C -1.609 174.348 176.117 -0.266 0.000 1.228 112 I CA -1.719 59.457 61.300 -0.206 0.000 1.035 112 I CB 1.938 39.769 38.000 -0.281 0.000 1.286 112 I HN 0.545 nan 8.210 nan 0.000 0.531 113 P HA -0.144 nan 4.420 nan 0.000 0.218 113 P C 0.404 177.631 177.300 -0.121 0.000 1.149 113 P CA 1.234 64.205 63.100 -0.216 0.000 0.817 113 P CB 0.307 31.898 31.700 -0.181 0.000 0.785 114 D N 0.526 120.874 120.400 -0.086 0.000 2.494 114 D HA 0.050 4.733 4.640 0.072 0.000 0.217 114 D C 1.333 177.599 176.300 -0.057 0.000 1.153 114 D CA 0.050 54.031 54.000 -0.033 0.000 0.954 114 D CB 0.438 41.255 40.800 0.029 0.000 1.034 114 D HN 0.079 nan 8.370 nan 0.000 0.518 115 T N 0.799 115.344 114.554 -0.014 0.000 2.777 115 T HA -0.135 4.258 4.350 0.072 0.000 0.266 115 T C 1.791 176.631 174.700 0.234 0.000 1.040 115 T CA 0.583 62.722 62.100 0.064 0.000 1.141 115 T CB 0.067 69.012 68.868 0.129 0.000 0.868 115 T HN 0.103 nan 8.240 nan 0.000 0.444 116 K N 1.446 121.952 120.400 0.178 0.000 2.034 116 K HA -0.149 4.214 4.320 0.072 0.000 0.214 116 K C 2.355 179.055 176.600 0.165 0.000 1.051 116 K CA 1.862 58.255 56.287 0.176 0.000 0.931 116 K CB -0.481 32.080 32.500 0.103 0.000 0.715 116 K HN 0.501 nan 8.250 nan 0.000 0.446 117 K N -0.106 120.362 120.400 0.112 0.000 2.148 117 K HA -0.125 4.239 4.320 0.072 0.000 0.204 117 K C 2.166 178.807 176.600 0.069 0.000 1.050 117 K CA 0.747 57.106 56.287 0.120 0.000 0.942 117 K CB -0.165 32.429 32.500 0.157 0.000 0.724 117 K HN 0.052 nan 8.250 nan 0.000 0.446 118 F N -0.001 119.756 119.950 -0.321 0.000 2.075 118 F HA -0.184 4.386 4.527 0.071 0.000 0.297 118 F C 1.580 177.167 175.800 -0.355 0.000 1.113 118 F CA 1.656 59.236 58.000 -0.699 0.000 1.218 118 F CB -0.550 37.911 39.000 -0.898 0.000 0.984 118 F HN 0.064 nan 8.300 nan 0.000 0.472 119 W N 1.175 122.366 121.300 -0.181 0.000 2.338 119 W HA -0.166 4.536 4.660 0.070 0.000 0.304 119 W C 2.722 179.141 176.519 -0.167 0.000 1.212 119 W CA 1.722 58.930 57.345 -0.228 0.000 1.264 119 W CB -0.510 28.930 29.460 -0.034 0.000 1.142 119 W HN -0.033 nan 8.180 nan 0.000 0.512 120 K N -0.334 120.164 120.400 0.163 0.000 2.077 120 K HA -0.255 4.108 4.320 0.072 0.000 0.213 120 K C 1.768 178.407 176.600 0.065 0.000 1.051 120 K CA 2.371 58.720 56.287 0.103 0.000 0.929 120 K CB -0.447 32.115 32.500 0.103 0.000 0.715 120 K HN 0.054 nan 8.250 nan 0.000 0.451 121 T N 0.139 114.716 114.554 0.038 0.000 2.857 121 T HA -0.072 4.321 4.350 0.072 0.000 0.266 121 T C 1.798 176.536 174.700 0.063 0.000 1.048 121 T CA 1.157 63.313 62.100 0.094 0.000 1.139 121 T CB 0.004 69.038 68.868 0.278 0.000 0.874 121 T HN -0.001 nan 8.240 nan 0.000 0.455 122 V N 1.410 121.220 119.914 -0.173 0.000 2.515 122 V HA -0.126 4.037 4.120 0.072 0.000 0.250 122 V C 2.424 178.526 176.094 0.013 0.000 1.058 122 V CA 1.413 63.629 62.300 -0.139 0.000 1.064 122 V CB -0.443 31.048 31.823 -0.553 0.000 0.675 122 V HN 0.458 nan 8.190 nan 0.000 0.461 123 K N 0.392 120.824 120.400 0.054 0.000 2.026 123 K HA -0.244 4.119 4.320 0.072 0.000 0.208 123 K C 2.257 178.859 176.600 0.003 0.000 1.048 123 K CA 1.801 58.116 56.287 0.047 0.000 0.929 123 K CB -0.253 32.282 32.500 0.058 0.000 0.713 123 K HN 0.381 nan 8.250 nan 0.000 0.439 124 K N 0.975 121.382 120.400 0.013 0.000 2.152 124 K HA -0.157 4.206 4.320 0.072 0.000 0.206 124 K C 2.030 178.594 176.600 -0.059 0.000 1.048 124 K CA 1.330 57.615 56.287 -0.004 0.000 0.933 124 K CB -0.088 32.427 32.500 0.024 0.000 0.721 124 K HN 0.137 nan 8.250 nan 0.000 0.447 125 A N 1.352 124.128 122.820 -0.074 0.000 1.898 125 A HA -0.078 4.285 4.320 0.072 0.000 0.216 125 A C 2.124 179.495 177.584 -0.355 0.000 1.181 125 A CA 1.116 52.997 52.037 -0.260 0.000 0.620 125 A CB -0.555 18.348 19.000 -0.162 0.000 0.819 125 A HN 0.333 nan 8.150 nan 0.000 0.442 126 L N -0.342 120.776 121.223 -0.174 0.000 2.042 126 L HA -0.216 4.167 4.340 0.072 0.000 0.210 126 L C 2.025 178.801 176.870 -0.156 0.000 1.076 126 L CA 1.655 56.407 54.840 -0.148 0.000 0.749 126 L CB -0.678 41.352 42.059 -0.049 0.000 0.893 126 L HN 0.355 nan 8.230 nan 0.000 0.432 127 D N 0.064 120.390 120.400 -0.124 0.000 2.144 127 D HA -0.129 4.554 4.640 0.072 0.000 0.200 127 D C 2.212 178.425 176.300 -0.146 0.000 0.978 127 D CA 1.350 55.284 54.000 -0.109 0.000 0.833 127 D CB -0.096 40.660 40.800 -0.073 0.000 0.961 127 D HN 0.286 nan 8.370 nan 0.000 0.470 128 A N 0.717 123.438 122.820 -0.164 0.000 1.972 128 A HA -0.137 4.226 4.320 0.072 0.000 0.219 128 A C 2.073 179.605 177.584 -0.087 0.000 1.169 128 A CA 0.859 52.861 52.037 -0.058 0.000 0.635 128 A CB -0.632 18.390 19.000 0.037 0.000 0.810 128 A HN 0.220 nan 8.150 nan 0.000 0.446 129 L N -0.187 120.793 121.223 -0.405 0.000 2.083 129 L HA -0.121 4.262 4.340 0.072 0.000 0.209 129 L C 2.127 179.007 176.870 0.017 0.000 1.083 129 L CA 2.071 56.791 54.840 -0.200 0.000 0.752 129 L CB -0.566 41.340 42.059 -0.254 0.000 0.899 129 L HN 0.364 nan 8.230 nan 0.000 0.433 130 E N -0.282 119.882 120.200 -0.060 0.000 2.112 130 E HA -0.147 4.246 4.350 0.072 0.000 0.190 130 E C 2.136 178.684 176.600 -0.088 0.000 0.979 130 E CA 0.859 57.230 56.400 -0.049 0.000 0.814 130 E CB -0.049 29.611 29.700 -0.065 0.000 0.762 130 E HN 0.563 nan 8.360 nan 0.000 0.460 131 K N -0.176 120.095 120.400 -0.215 0.000 2.062 131 K HA -0.077 4.286 4.320 0.072 0.000 0.205 131 K C 1.741 178.122 176.600 -0.364 0.000 1.051 131 K CA 1.080 57.111 56.287 -0.428 0.000 0.941 131 K CB 0.003 31.993 32.500 -0.849 0.000 0.719 131 K HN 0.165 nan 8.250 nan 0.000 0.440 132 Y N 0.298 120.676 120.300 0.129 0.000 2.444 132 Y HA 0.135 4.728 4.550 0.071 0.000 0.252 132 Y C 0.332 176.317 175.900 0.143 0.000 1.091 132 Y CA -0.740 57.437 58.100 0.127 0.000 1.276 132 Y CB 0.246 38.792 38.460 0.144 0.000 1.170 132 Y HN 0.006 nan 8.280 nan 0.000 0.517 133 D N -0.505 120.092 120.400 0.328 0.000 3.605 133 D HA -0.037 4.646 4.640 0.072 0.000 0.258 133 D C 0.795 177.282 176.300 0.312 0.000 1.916 133 D CA 2.017 56.191 54.000 0.290 0.000 1.155 133 D CB -0.933 39.969 40.800 0.169 0.000 0.854 133 D HN 0.642 nan 8.370 nan 0.000 1.047 134 G N -1.928 106.993 108.800 0.201 0.000 2.828 134 G HA2 -0.125 3.879 3.960 0.072 0.000 0.463 134 G HA3 -0.125 3.879 3.960 0.072 0.000 0.463 134 G C -0.349 174.675 174.900 0.206 0.000 1.394 134 G CA -0.090 45.078 45.100 0.112 0.000 0.862 134 G HN 0.707 nan 8.290 nan 0.000 0.540 135 L N -0.257 121.056 121.223 0.151 0.000 2.326 135 L HA 0.624 5.007 4.340 0.072 0.000 0.278 135 L C 0.213 177.187 176.870 0.174 0.000 1.092 135 L CA -0.506 54.541 54.840 0.344 0.000 0.810 135 L CB 0.675 42.943 42.059 0.348 0.000 1.153 135 L HN 0.385 nan 8.230 nan 0.000 0.439 136 F N 0.554 120.676 119.950 0.287 0.000 2.483 136 F HA 0.623 5.193 4.527 0.071 0.000 0.329 136 F C 0.765 176.665 175.800 0.168 0.000 1.064 136 F CA -0.384 57.679 58.000 0.106 0.000 0.986 136 F CB 2.176 41.132 39.000 -0.073 0.000 1.218 136 F HN 0.492 nan 8.300 nan 0.000 0.484 137 T N -1.987 112.641 114.554 0.124 0.000 2.838 137 T HA 0.697 5.090 4.350 0.072 0.000 0.292 137 T C -1.361 173.150 174.700 -0.315 0.000 1.113 137 T CA -0.799 61.334 62.100 0.055 0.000 1.008 137 T CB 1.495 70.494 68.868 0.217 0.000 1.259 137 T HN 0.186 nan 8.240 nan 0.000 0.520 138 F N 0.388 120.243 119.950 -0.158 0.000 2.445 138 F HA 0.635 5.205 4.527 0.071 0.000 0.348 138 F C 0.751 176.354 175.800 -0.328 0.000 1.125 138 F CA -0.577 57.298 58.000 -0.207 0.000 0.983 138 F CB 2.021 40.900 39.000 -0.203 0.000 1.198 138 F HN 1.003 nan 8.300 nan 0.000 0.436 139 G N 5.100 113.780 108.800 -0.200 0.000 2.335 139 G HA2 0.552 4.555 3.960 0.072 0.000 0.314 139 G HA3 0.552 4.555 3.960 0.072 0.000 0.314 139 G C -0.530 174.163 174.900 -0.345 0.000 1.129 139 G CA -0.491 44.441 45.100 -0.281 0.000 0.912 139 G HN 0.405 nan 8.290 nan 0.000 0.443 140 I N 2.748 123.063 120.570 -0.426 0.000 2.395 140 I HA 0.093 4.306 4.170 0.072 0.000 0.289 140 I C 0.653 176.524 176.117 -0.409 0.000 1.023 140 I CA -0.657 60.389 61.300 -0.424 0.000 1.350 140 I CB 1.476 39.261 38.000 -0.357 0.000 1.409 140 I HN 0.044 nan 8.210 nan 0.000 0.507 141 V N 8.936 128.618 119.914 -0.387 0.000 2.493 141 V HA 0.045 4.208 4.120 0.072 0.000 0.292 141 V C -1.767 173.924 176.094 -0.672 0.000 1.016 141 V CA -0.914 61.142 62.300 -0.407 0.000 1.097 141 V CB 0.008 31.667 31.823 -0.272 0.000 0.947 141 V HN 0.617 nan 8.190 nan 0.000 0.479 142 P HA 0.127 nan 4.420 nan 0.000 0.276 142 P C 0.869 177.756 177.300 -0.689 0.000 1.253 142 P CA -0.073 62.096 63.100 -1.552 0.000 0.766 142 P CB 1.026 32.032 31.700 -1.156 0.000 0.845 143 T N 1.454 115.682 114.554 -0.543 0.000 3.014 143 T HA -0.011 4.382 4.350 0.072 0.000 0.263 143 T C 0.869 175.607 174.700 0.063 0.000 1.078 143 T CA 0.351 62.395 62.100 -0.095 0.000 1.135 143 T CB 0.017 68.922 68.868 0.061 0.000 0.895 143 T HN 0.592 nan 8.240 nan 0.000 0.480 144 R N 0.477 121.112 120.500 0.225 0.000 2.831 144 R HA 0.543 4.926 4.340 0.072 0.000 0.266 144 R C -3.244 173.319 176.300 0.439 0.000 1.051 144 R CA -2.062 54.210 56.100 0.286 0.000 0.943 144 R CB 0.380 30.852 30.300 0.286 0.000 1.228 144 R HN -0.141 nan 8.270 nan 0.000 0.467 145 P HA 0.157 nan 4.420 nan 0.000 0.225 145 P C -0.864 176.671 177.300 0.392 0.000 1.830 145 P CA -0.181 63.141 63.100 0.369 0.000 1.051 145 P CB 0.554 32.361 31.700 0.178 0.000 1.929 146 E N 0.989 121.529 120.200 0.566 0.000 2.376 146 E HA 0.041 4.434 4.350 0.072 0.000 0.266 146 E C 0.942 177.661 176.600 0.199 0.000 1.009 146 E CA 0.459 56.986 56.400 0.211 0.000 0.902 146 E CB 0.802 30.367 29.700 -0.225 0.000 0.972 146 E HN 0.222 nan 8.360 nan 0.000 0.439 147 T N 2.015 116.592 114.554 0.038 0.000 2.985 147 T HA -0.031 4.363 4.350 0.072 0.000 0.266 147 T C 1.429 176.119 174.700 -0.016 0.000 1.076 147 T CA 1.051 63.174 62.100 0.038 0.000 1.135 147 T CB 0.188 69.049 68.868 -0.011 0.000 0.890 147 T HN 0.604 nan 8.240 nan 0.000 0.480 148 G N -0.530 108.142 108.800 -0.214 0.000 2.813 148 G HA2 0.115 4.118 3.960 0.072 0.000 0.209 148 G HA3 0.115 4.118 3.960 0.072 0.000 0.209 148 G C -0.060 174.695 174.900 -0.241 0.000 1.150 148 G CA 0.016 44.944 45.100 -0.286 0.000 0.785 148 G HN 0.342 nan 8.290 nan 0.000 0.535 149 Y N -0.146 120.110 120.300 -0.073 0.000 2.453 149 Y HA 0.621 5.214 4.550 0.071 0.000 0.326 149 Y C 0.909 176.852 175.900 0.071 0.000 1.186 149 Y CA -1.514 56.506 58.100 -0.134 0.000 1.200 149 Y CB 1.044 39.179 38.460 -0.541 0.000 1.247 149 Y HN 0.022 nan 8.280 nan 0.000 0.482 150 G N 0.220 109.179 108.800 0.265 0.000 2.448 150 G HA2 0.426 4.429 3.960 0.072 0.000 0.285 150 G HA3 0.426 4.429 3.960 0.072 0.000 0.285 150 G C -1.789 173.231 174.900 0.201 0.000 1.176 150 G CA -0.188 45.100 45.100 0.315 0.000 0.852 150 G HN 0.410 nan 8.290 nan 0.000 0.530 151 Y N -0.649 119.763 120.300 0.187 0.000 2.549 151 Y HA 0.549 5.142 4.550 0.072 0.000 0.339 151 Y C 0.313 176.161 175.900 -0.087 0.000 1.053 151 Y CA -0.908 57.249 58.100 0.095 0.000 1.105 151 Y CB 2.322 40.792 38.460 0.017 0.000 1.258 151 Y HN 0.270 nan 8.280 nan 0.000 0.478 152 I N 1.800 122.315 120.570 -0.092 0.000 2.371 152 I HA 0.179 4.392 4.170 0.072 0.000 0.282 152 I C -0.334 175.489 176.117 -0.490 0.000 1.031 152 I CA -0.511 60.517 61.300 -0.453 0.000 1.180 152 I CB 1.046 38.739 38.000 -0.512 0.000 1.336 152 I HN 0.576 nan 8.210 nan 0.000 0.467 153 E N 7.103 126.946 120.200 -0.595 0.000 2.328 153 E HA 0.174 4.567 4.350 0.072 0.000 0.265 153 E C -0.252 175.951 176.600 -0.663 0.000 1.057 153 E CA -0.426 55.388 56.400 -0.977 0.000 0.916 153 E CB 0.658 29.917 29.700 -0.736 0.000 0.993 153 E HN 0.467 nan 8.360 nan 0.000 0.446 154 I N 4.562 124.729 120.570 -0.671 0.000 2.683 154 I HA 0.002 4.215 4.170 0.072 0.000 0.286 154 I C 1.161 177.070 176.117 -0.347 0.000 1.175 154 I CA 0.355 61.359 61.300 -0.494 0.000 1.429 154 I CB 0.679 38.328 38.000 -0.585 0.000 1.371 154 I HN 0.640 nan 8.210 nan 0.000 0.569 155 G N 4.900 113.567 108.800 -0.220 0.000 2.945 155 G HA2 0.169 4.172 3.960 0.072 0.000 0.156 155 G HA3 0.169 4.172 3.960 0.072 0.000 0.156 155 G C -0.328 174.540 174.900 -0.053 0.000 1.375 155 G CA -0.437 44.582 45.100 -0.135 0.000 1.039 155 G HN 0.658 nan 8.290 nan 0.000 0.586 156 E N 0.552 120.719 120.200 -0.056 0.000 2.465 156 E HA 0.005 4.398 4.350 0.072 0.000 0.260 156 E C -0.027 176.541 176.600 -0.053 0.000 0.980 156 E CA 0.014 56.384 56.400 -0.050 0.000 0.927 156 E CB 0.389 30.039 29.700 -0.083 0.000 0.934 156 E HN 0.350 nan 8.360 nan 0.000 0.459 157 E N 4.557 124.718 120.200 -0.064 0.000 2.316 157 E HA 0.007 4.400 4.350 0.072 0.000 0.275 157 E C 0.428 176.821 176.600 -0.345 0.000 1.029 157 E CA -0.184 55.993 56.400 -0.371 0.000 0.871 157 E CB 0.704 30.188 29.700 -0.360 0.000 1.022 157 E HN 0.666 nan 8.360 nan 0.000 0.418 158 L N 3.236 124.180 121.223 -0.465 0.000 2.298 158 L HA 0.266 4.649 4.340 0.072 0.000 0.209 158 L C 1.028 177.731 176.870 -0.278 0.000 1.084 158 L CA 0.364 54.911 54.840 -0.488 0.000 0.816 158 L CB 0.133 41.595 42.059 -0.994 0.000 0.967 158 L HN 0.599 nan 8.230 nan 0.000 0.460 159 E N 0.691 120.735 120.200 -0.260 0.000 2.472 159 E HA 0.037 4.430 4.350 0.072 0.000 0.290 159 E C -1.228 175.277 176.600 -0.158 0.000 1.059 159 E CA -0.591 55.755 56.400 -0.090 0.000 0.861 159 E CB 1.226 30.994 29.700 0.113 0.000 1.213 159 E HN 0.232 nan 8.360 nan 0.000 0.425 160 E N 2.405 122.552 120.200 -0.089 0.000 2.966 160 E HA -0.009 4.385 4.350 0.072 0.000 0.254 160 E C 0.825 177.401 176.600 -0.040 0.000 0.923 160 E CA 1.076 57.438 56.400 -0.063 0.000 0.960 160 E CB -0.078 29.612 29.700 -0.016 0.000 0.901 160 E HN 0.900 nan 8.360 nan 0.000 0.525 161 G N 2.071 110.884 108.800 0.021 0.000 2.284 161 G HA2 -0.317 3.686 3.960 0.072 0.000 0.261 161 G HA3 -0.317 3.686 3.960 0.072 0.000 0.261 161 G C 0.210 175.185 174.900 0.125 0.000 0.997 161 G CA 0.226 45.388 45.100 0.104 0.000 0.621 161 G HN 0.630 nan 8.290 nan 0.000 0.534 162 V N 2.505 122.363 119.914 -0.093 0.000 2.417 162 V HA 0.704 4.867 4.120 0.072 0.000 0.291 162 V C -0.021 175.834 176.094 -0.399 0.000 1.024 162 V CA -0.797 61.456 62.300 -0.077 0.000 0.861 162 V CB 1.547 33.383 31.823 0.021 0.000 0.985 162 V HN 0.407 nan 8.190 nan 0.000 0.436 163 H N 2.367 121.328 119.070 -0.181 0.000 2.961 163 H HA 0.411 5.010 4.556 0.072 0.000 0.371 163 H C -0.789 174.385 175.328 -0.257 0.000 1.190 163 H CA -1.039 54.877 56.048 -0.220 0.000 1.138 163 H CB 2.436 32.077 29.762 -0.202 0.000 1.816 163 H HN 0.487 nan 8.280 nan 0.000 0.551 164 K N 1.660 121.979 120.400 -0.135 0.000 2.451 164 K HA 0.091 4.454 4.320 0.072 0.000 0.280 164 K C -0.186 176.328 176.600 -0.143 0.000 1.020 164 K CA -0.196 55.999 56.287 -0.154 0.000 1.008 164 K CB 0.755 33.175 32.500 -0.133 0.000 0.917 164 K HN 0.188 nan 8.250 nan 0.000 0.478 165 V N 4.005 123.821 119.914 -0.164 0.000 2.421 165 V HA -0.056 4.107 4.120 0.072 0.000 0.271 165 V C 1.323 177.318 176.094 -0.165 0.000 1.031 165 V CA 0.374 62.547 62.300 -0.211 0.000 1.032 165 V CB 0.487 32.176 31.823 -0.224 0.000 1.009 165 V HN 0.950 nan 8.190 nan 0.000 0.477 166 A N 4.408 127.107 122.820 -0.202 0.000 1.968 166 A HA 0.015 4.378 4.320 0.072 0.000 0.217 166 A C 0.930 178.448 177.584 -0.110 0.000 1.169 166 A CA 1.211 53.158 52.037 -0.150 0.000 0.638 166 A CB 0.020 18.910 19.000 -0.183 0.000 0.812 166 A HN 0.840 nan 8.150 nan 0.000 0.446 167 Q N -2.983 116.723 119.800 -0.157 0.000 2.666 167 Q HA 0.485 4.869 4.340 0.072 0.000 0.276 167 Q C -2.175 173.751 176.000 -0.123 0.000 0.952 167 Q CA -0.681 55.090 55.803 -0.053 0.000 0.850 167 Q CB 0.621 29.355 28.738 -0.007 0.000 1.512 167 Q HN 0.175 nan 8.270 nan 0.000 0.395 168 F N 1.904 121.865 119.950 0.018 0.000 2.427 168 F HA 0.603 5.174 4.527 0.073 0.000 0.346 168 F C 0.359 176.212 175.800 0.088 0.000 1.120 168 F CA -0.254 57.776 58.000 0.048 0.000 1.033 168 F CB 1.370 40.405 39.000 0.059 0.000 1.126 168 F HN 0.358 nan 8.300 nan 0.000 0.462 169 R N 2.132 122.802 120.500 0.283 0.000 2.943 169 R HA 0.615 4.998 4.340 0.072 0.000 0.246 169 R C -0.887 175.605 176.300 0.319 0.000 1.201 169 R CA -1.077 55.177 56.100 0.256 0.000 1.056 169 R CB 2.363 32.743 30.300 0.134 0.000 1.243 169 R HN 0.729 nan 8.270 nan 0.000 0.498 170 E N -1.002 119.388 120.200 0.315 0.000 2.433 170 E HA 0.392 4.785 4.350 0.072 0.000 0.273 170 E C -1.007 175.785 176.600 0.320 0.000 0.950 170 E CA -1.107 55.483 56.400 0.317 0.000 0.796 170 E CB 0.827 30.698 29.700 0.284 0.000 1.330 170 E HN 0.437 nan 8.360 nan 0.000 0.455 171 K N -0.738 119.832 120.400 0.284 0.000 2.447 171 K HA 0.014 4.377 4.320 0.072 0.000 0.240 171 K C -1.938 174.780 176.600 0.197 0.000 1.205 171 K CA 1.302 57.727 56.287 0.229 0.000 1.202 171 K CB -2.304 30.283 32.500 0.145 0.000 0.801 171 K HN 0.600 nan 8.250 nan 0.000 0.531 172 P HA 0.378 nan 4.420 nan 0.000 0.281 172 P C -0.396 176.912 177.300 0.015 0.000 1.249 172 P CA -0.345 62.805 63.100 0.084 0.000 0.810 172 P CB 0.502 32.186 31.700 -0.026 0.000 1.008 173 D N 0.246 120.616 120.400 -0.051 0.000 2.378 173 D HA 0.007 4.690 4.640 0.072 0.000 0.238 173 D C 1.650 177.907 176.300 -0.072 0.000 1.180 173 D CA -0.102 53.863 54.000 -0.059 0.000 0.895 173 D CB 0.741 41.494 40.800 -0.077 0.000 1.192 173 D HN 0.220 nan 8.370 nan 0.000 0.438 174 L N 1.686 122.882 121.223 -0.045 0.000 2.043 174 L HA -0.204 4.179 4.340 0.072 0.000 0.212 174 L C 1.957 178.783 176.870 -0.073 0.000 1.075 174 L CA 1.914 56.734 54.840 -0.034 0.000 0.752 174 L CB -0.415 41.634 42.059 -0.017 0.000 0.891 174 L HN 0.555 nan 8.230 nan 0.000 0.432 175 E N -1.140 119.003 120.200 -0.095 0.000 2.023 175 E HA -0.253 4.140 4.350 0.072 0.000 0.196 175 E C 1.887 178.347 176.600 -0.234 0.000 1.003 175 E CA 2.303 58.624 56.400 -0.132 0.000 0.809 175 E CB -0.209 29.424 29.700 -0.113 0.000 0.755 175 E HN 0.600 nan 8.360 nan 0.000 0.449 176 T N 0.819 115.193 114.554 -0.300 0.000 2.821 176 T HA -0.072 4.322 4.350 0.072 0.000 0.267 176 T C 1.894 176.073 174.700 -0.868 0.000 1.046 176 T CA 1.242 62.998 62.100 -0.575 0.000 1.139 176 T CB -0.299 68.266 68.868 -0.506 0.000 0.871 176 T HN 0.342 nan 8.240 nan 0.000 0.454 177 A N 1.771 124.303 122.820 -0.480 0.000 1.933 177 A HA -0.122 4.241 4.320 0.072 0.000 0.218 177 A C 2.274 179.718 177.584 -0.233 0.000 1.175 177 A CA 1.516 53.367 52.037 -0.310 0.000 0.628 177 A CB -0.466 18.549 19.000 0.024 0.000 0.814 177 A HN 0.416 nan 8.150 nan 0.000 0.444 178 K N -0.259 120.024 120.400 -0.195 0.000 2.147 178 K HA -0.131 4.232 4.320 0.072 0.000 0.205 178 K C 1.999 178.490 176.600 -0.182 0.000 1.049 178 K CA 1.504 57.716 56.287 -0.126 0.000 0.936 178 K CB -0.119 32.325 32.500 -0.093 0.000 0.722 178 K HN 0.463 nan 8.250 nan 0.000 0.446 179 K N -0.204 119.992 120.400 -0.339 0.000 2.057 179 K HA -0.091 4.272 4.320 0.072 0.000 0.206 179 K C 1.973 178.394 176.600 -0.299 0.000 1.050 179 K CA 1.167 57.249 56.287 -0.341 0.000 0.935 179 K CB -0.121 32.099 32.500 -0.467 0.000 0.715 179 K HN 0.028 nan 8.250 nan 0.000 0.439 180 F N 0.889 120.571 119.950 -0.447 0.000 2.146 180 F HA -0.144 4.427 4.527 0.072 0.000 0.298 180 F C 2.323 178.000 175.800 -0.205 0.000 1.096 180 F CA 0.626 58.236 58.000 -0.650 0.000 1.275 180 F CB -1.028 37.396 39.000 -0.960 0.000 1.008 180 F HN -0.252 nan 8.300 nan 0.000 0.480 181 V N -0.626 119.333 119.914 0.075 0.000 2.548 181 V HA -0.186 3.977 4.120 0.072 0.000 0.249 181 V C 2.150 178.267 176.094 0.039 0.000 1.055 181 V CA 1.557 63.908 62.300 0.085 0.000 1.065 181 V CB -0.551 31.330 31.823 0.097 0.000 0.681 181 V HN 0.167 nan 8.190 nan 0.000 0.462 182 E N 0.846 121.050 120.200 0.008 0.000 2.274 182 E HA -0.130 4.263 4.350 0.072 0.000 0.194 182 E C 2.293 178.906 176.600 0.022 0.000 0.996 182 E CA 1.142 57.543 56.400 0.002 0.000 0.840 182 E CB -0.086 29.601 29.700 -0.023 0.000 0.772 182 E HN 0.760 nan 8.360 nan 0.000 0.491 183 S N -1.759 113.972 115.700 0.053 0.000 2.446 183 S HA 0.110 4.623 4.470 0.072 0.000 0.225 183 S C 1.876 176.530 174.600 0.091 0.000 1.016 183 S CA 0.514 58.768 58.200 0.090 0.000 0.943 183 S CB 0.141 63.446 63.200 0.176 0.000 0.786 183 S HN 0.375 nan 8.310 nan 0.000 0.508 184 G N 1.735 110.590 108.800 0.092 0.000 2.184 184 G HA2 -0.288 3.716 3.960 0.072 0.000 0.264 184 G HA3 -0.288 3.716 3.960 0.072 0.000 0.264 184 G C 0.634 175.552 174.900 0.030 0.000 0.975 184 G CA 0.333 45.459 45.100 0.043 0.000 0.642 184 G HN 0.565 nan 8.290 nan 0.000 0.536 185 R N -0.916 119.655 120.500 0.118 0.000 2.633 185 R HA 0.488 4.871 4.340 0.072 0.000 0.348 185 R C -0.785 175.377 176.300 -0.230 0.000 1.100 185 R CA -0.081 55.983 56.100 -0.060 0.000 1.068 185 R CB 0.283 30.530 30.300 -0.089 0.000 1.351 185 R HN 0.250 nan 8.270 nan 0.000 0.575 186 F N 0.653 120.536 119.950 -0.113 0.000 2.617 186 F HA 0.382 4.952 4.527 0.072 0.000 0.325 186 F C -0.399 175.358 175.800 -0.073 0.000 1.179 186 F CA -0.727 57.212 58.000 -0.101 0.000 0.965 186 F CB 1.471 40.431 39.000 -0.066 0.000 1.232 186 F HN -0.219 nan 8.300 nan 0.000 0.461 187 L N 2.525 123.727 121.223 -0.036 0.000 2.334 187 L HA 0.441 4.824 4.340 0.072 0.000 0.275 187 L C -0.523 176.264 176.870 -0.138 0.000 1.036 187 L CA -0.941 53.803 54.840 -0.160 0.000 0.807 187 L CB 1.001 42.915 42.059 -0.243 0.000 1.231 187 L HN 0.469 nan 8.230 nan 0.000 0.438 188 W N 1.269 122.354 121.300 -0.357 0.000 2.170 188 W HA 0.010 4.713 4.660 0.072 0.000 0.342 188 W C 0.595 176.782 176.519 -0.553 0.000 1.294 188 W CA -0.523 56.472 57.345 -0.583 0.000 1.246 188 W CB -0.224 28.853 29.460 -0.638 0.000 1.156 188 W HN 0.419 nan 8.180 nan 0.000 0.572 189 N N 1.182 119.747 118.700 -0.225 0.000 2.521 189 N HA 0.002 4.785 4.740 0.072 0.000 0.236 189 N C 1.159 176.451 175.510 -0.365 0.000 1.067 189 N CA 0.198 53.141 53.050 -0.179 0.000 0.939 189 N CB 0.630 39.182 38.487 0.108 0.000 1.201 189 N HN 0.285 nan 8.380 nan 0.000 0.511 190 S N 2.400 117.722 115.700 -0.629 0.000 2.465 190 S HA -0.028 4.485 4.470 0.072 0.000 0.241 190 S C 1.570 176.049 174.600 -0.202 0.000 1.000 190 S CA 0.776 58.412 58.200 -0.941 0.000 0.964 190 S CB -0.671 61.942 63.200 -0.978 0.000 0.763 190 S HN 0.864 nan 8.310 nan 0.000 0.512 191 G N 0.565 109.253 108.800 -0.187 0.000 2.162 191 G HA2 -0.283 3.720 3.960 0.072 0.000 0.260 191 G HA3 -0.283 3.720 3.960 0.072 0.000 0.260 191 G C -0.020 174.604 174.900 -0.459 0.000 0.976 191 G CA 0.569 45.593 45.100 -0.126 0.000 0.655 191 G HN 0.563 nan 8.290 nan 0.000 0.533 192 M N -0.423 118.868 119.600 -0.515 0.000 2.318 192 M HA 0.752 5.275 4.480 0.072 0.000 0.347 192 M C -0.377 175.539 176.300 -0.641 0.000 1.175 192 M CA -0.352 54.695 55.300 -0.421 0.000 1.075 192 M CB 1.066 33.560 32.600 -0.176 0.000 1.614 192 M HN 0.060 nan 8.290 nan 0.000 0.456 193 F N 2.148 122.134 119.950 0.061 0.000 2.599 193 F HA 0.742 5.312 4.527 0.072 0.000 0.311 193 F C -1.029 174.632 175.800 -0.231 0.000 1.076 193 F CA -1.001 56.954 58.000 -0.075 0.000 0.937 193 F CB 1.592 40.334 39.000 -0.429 0.000 1.282 193 F HN 0.320 nan 8.300 nan 0.000 0.460 194 L N 2.932 124.195 121.223 0.068 0.000 2.436 194 L HA 0.805 5.188 4.340 0.072 0.000 0.268 194 L C -1.984 174.974 176.870 0.147 0.000 0.974 194 L CA -0.456 54.356 54.840 -0.046 0.000 0.826 194 L CB 1.562 43.678 42.059 0.094 0.000 1.291 194 L HN 0.691 nan 8.230 nan 0.000 0.406 195 W N 2.570 123.973 121.300 0.171 0.000 3.153 195 W HA 0.584 5.285 4.660 0.068 0.000 0.316 195 W C -1.636 174.955 176.519 0.119 0.000 1.255 195 W CA -1.247 56.207 57.345 0.182 0.000 1.192 195 W CB 0.530 30.101 29.460 0.184 0.000 1.400 195 W HN 0.457 nan 8.180 nan 0.000 0.568 196 K N 1.226 121.891 120.400 0.442 0.000 2.270 196 K HA 0.475 4.838 4.320 0.072 0.000 0.276 196 K C 1.111 177.907 176.600 0.326 0.000 1.023 196 K CA 0.326 56.795 56.287 0.303 0.000 0.955 196 K CB 1.658 34.277 32.500 0.198 0.000 0.975 196 K HN 0.669 nan 8.250 nan 0.000 0.471 197 A N 3.429 126.402 122.820 0.254 0.000 1.902 197 A HA -0.196 4.167 4.320 0.072 0.000 0.217 197 A C 2.160 179.816 177.584 0.120 0.000 1.181 197 A CA 1.587 53.751 52.037 0.213 0.000 0.623 197 A CB -0.310 18.779 19.000 0.148 0.000 0.818 197 A HN 0.871 nan 8.150 nan 0.000 0.443 198 R N -0.463 120.093 120.500 0.094 0.000 2.073 198 R HA -0.165 4.218 4.340 0.072 0.000 0.234 198 R C 2.225 178.542 176.300 0.029 0.000 1.134 198 R CA 1.811 57.943 56.100 0.053 0.000 0.952 198 R CB -0.282 30.049 30.300 0.053 0.000 0.850 198 R HN 0.700 nan 8.270 nan 0.000 0.433 199 E N -0.570 119.664 120.200 0.057 0.000 2.051 199 E HA -0.226 4.167 4.350 0.072 0.000 0.192 199 E C 1.668 178.238 176.600 -0.050 0.000 0.991 199 E CA 1.366 57.782 56.400 0.027 0.000 0.799 199 E CB -0.229 29.525 29.700 0.089 0.000 0.748 199 E HN 0.315 nan 8.360 nan 0.000 0.449 200 F N 1.394 121.180 119.950 -0.275 0.000 2.025 200 F HA -0.256 4.312 4.527 0.068 0.000 0.297 200 F C 1.960 177.542 175.800 -0.364 0.000 1.132 200 F CA 1.933 59.580 58.000 -0.589 0.000 1.191 200 F CB -0.523 37.719 39.000 -1.263 0.000 0.963 200 F HN 0.026 nan 8.300 nan 0.000 0.481 201 I N 0.508 120.888 120.570 -0.316 0.000 2.145 201 I HA -0.375 3.838 4.170 0.072 0.000 0.244 201 I C 2.606 178.629 176.117 -0.157 0.000 1.075 201 I CA 2.071 63.220 61.300 -0.251 0.000 1.332 201 I CB -0.805 37.117 38.000 -0.130 0.000 1.033 201 I HN 0.351 nan 8.210 nan 0.000 0.410 202 E N 0.913 121.014 120.200 -0.164 0.000 2.130 202 E HA -0.277 4.116 4.350 0.072 0.000 0.196 202 E C 1.917 178.362 176.600 -0.258 0.000 0.998 202 E CA 1.456 57.741 56.400 -0.191 0.000 0.806 202 E CB 0.057 29.688 29.700 -0.116 0.000 0.738 202 E HN 0.465 nan 8.360 nan 0.000 0.459 203 E N 0.131 120.147 120.200 -0.306 0.000 2.072 203 E HA -0.094 4.299 4.350 0.072 0.000 0.190 203 E C 2.343 178.735 176.600 -0.346 0.000 0.982 203 E CA 0.770 56.983 56.400 -0.312 0.000 0.803 203 E CB -0.210 29.290 29.700 -0.332 0.000 0.755 203 E HN 0.194 nan 8.360 nan 0.000 0.453 204 V N 1.916 121.565 119.914 -0.441 0.000 2.332 204 V HA -0.257 3.906 4.120 0.072 0.000 0.248 204 V C 2.532 178.495 176.094 -0.219 0.000 1.055 204 V CA 1.908 64.031 62.300 -0.295 0.000 1.038 204 V CB -0.525 31.220 31.823 -0.131 0.000 0.651 204 V HN 0.234 nan 8.190 nan 0.000 0.450 205 K N -0.330 119.861 120.400 -0.348 0.000 2.160 205 K HA -0.178 4.185 4.320 0.072 0.000 0.206 205 K C 1.915 178.294 176.600 -0.367 0.000 1.047 205 K CA 1.642 57.526 56.287 -0.671 0.000 0.930 205 K CB -0.071 31.729 32.500 -1.167 0.000 0.720 205 K HN 0.370 nan 8.250 nan 0.000 0.450 206 V N -0.426 119.324 119.914 -0.273 0.000 2.795 206 V HA -0.135 4.028 4.120 0.072 0.000 0.243 206 V C 1.746 177.756 176.094 -0.141 0.000 1.069 206 V CA 1.063 63.252 62.300 -0.185 0.000 1.089 206 V CB 0.496 32.221 31.823 -0.162 0.000 0.756 206 V HN 0.487 nan 8.190 nan 0.000 0.471 207 C N -0.862 118.347 119.300 -0.151 0.000 2.912 207 C HA 0.332 4.835 4.460 0.072 0.000 0.274 207 C C 1.074 176.003 174.990 -0.101 0.000 1.248 207 C CA -0.258 58.692 59.018 -0.113 0.000 1.694 207 C CB -0.320 27.352 27.740 -0.113 0.000 2.024 207 C HN 0.528 nan 8.230 nan 0.000 0.605 208 E N 0.155 120.284 120.200 -0.118 0.000 3.428 208 E HA 0.242 4.635 4.350 0.072 0.000 0.286 208 E C -2.199 174.348 176.600 -0.087 0.000 1.204 208 E CA -1.058 55.284 56.400 -0.097 0.000 1.015 208 E CB 0.498 30.137 29.700 -0.102 0.000 1.370 208 E HN 0.002 nan 8.360 nan 0.000 0.391 209 P HA -0.157 nan 4.420 nan 0.000 0.216 209 P C 1.093 178.379 177.300 -0.024 0.000 1.150 209 P CA 1.252 64.347 63.100 -0.009 0.000 0.837 209 P CB 0.286 31.975 31.700 -0.019 0.000 0.786 210 S N 0.184 115.850 115.700 -0.056 0.000 2.407 210 S HA -0.262 4.251 4.470 0.072 0.000 0.244 210 S C 1.897 176.423 174.600 -0.123 0.000 1.077 210 S CA 1.743 59.897 58.200 -0.077 0.000 1.159 210 S CB -1.675 61.480 63.200 -0.075 0.000 1.045 210 S HN 0.140 nan 8.310 nan 0.000 0.438 211 I N 0.060 120.531 120.570 -0.164 0.000 2.133 211 I HA -0.186 4.027 4.170 0.072 0.000 0.238 211 I C 2.369 178.241 176.117 -0.409 0.000 1.074 211 I CA 1.790 62.920 61.300 -0.283 0.000 1.342 211 I CB -0.599 37.218 38.000 -0.305 0.000 1.053 211 I HN 0.217 nan 8.210 nan 0.000 0.404 212 Y N 2.268 122.275 120.300 -0.488 0.000 2.002 212 Y HA -0.379 4.219 4.550 0.079 0.000 0.268 212 Y C 2.632 178.345 175.900 -0.312 0.000 1.177 212 Y CA 2.077 59.880 58.100 -0.496 0.000 1.111 212 Y CB -0.402 37.921 38.460 -0.227 0.000 0.952 212 Y HN 0.157 nan 8.280 nan 0.000 0.491 213 E N 0.063 120.116 120.200 -0.245 0.000 2.110 213 E HA -0.203 4.190 4.350 0.072 0.000 0.193 213 E C 1.817 178.263 176.600 -0.258 0.000 0.988 213 E CA 1.348 57.589 56.400 -0.265 0.000 0.804 213 E CB -0.527 29.144 29.700 -0.049 0.000 0.745 213 E HN 0.676 nan 8.360 nan 0.000 0.458 214 N N 0.202 118.772 118.700 -0.216 0.000 2.494 214 N HA -0.026 4.757 4.740 0.072 0.000 0.182 214 N C 1.355 176.777 175.510 -0.147 0.000 1.076 214 N CA 0.512 53.470 53.050 -0.153 0.000 0.908 214 N CB 0.420 38.835 38.487 -0.119 0.000 0.967 214 N HN 0.174 nan 8.380 nan 0.000 0.449 215 L N 0.546 121.621 121.223 -0.245 0.000 3.135 215 L HA 0.141 4.524 4.340 0.072 0.000 0.279 215 L C 1.894 178.725 176.870 -0.064 0.000 1.200 215 L CA -0.039 54.723 54.840 -0.130 0.000 1.016 215 L CB 0.365 42.350 42.059 -0.123 0.000 1.391 215 L HN 0.025 nan 8.230 nan 0.000 0.588 216 K N -0.700 119.553 120.400 -0.245 0.000 2.097 216 K HA -0.095 4.268 4.320 0.072 0.000 0.205 216 K C 0.604 177.180 176.600 -0.041 0.000 1.050 216 K CA 1.590 57.752 56.287 -0.209 0.000 0.938 216 K CB 0.075 32.182 32.500 -0.654 0.000 0.718 216 K HN 0.067 nan 8.250 nan 0.000 0.442 217 D N 0.699 121.067 120.400 -0.053 0.000 2.398 217 D HA 0.101 4.784 4.640 0.072 0.000 0.210 217 D C -0.199 176.108 176.300 0.011 0.000 1.094 217 D CA -0.143 53.851 54.000 -0.010 0.000 0.839 217 D CB 0.552 41.339 40.800 -0.022 0.000 0.963 217 D HN -0.049 nan 8.370 nan 0.000 0.506 218 V N 2.046 121.970 119.914 0.017 0.000 2.694 218 V HA -0.079 4.084 4.120 0.072 0.000 0.306 218 V C 0.551 176.676 176.094 0.052 0.000 1.054 218 V CA 0.121 62.440 62.300 0.031 0.000 1.161 218 V CB 0.917 32.766 31.823 0.044 0.000 0.916 218 V HN 0.054 nan 8.190 nan 0.000 0.490 219 D N 7.095 127.518 120.400 0.038 0.000 2.325 219 D HA 0.209 4.892 4.640 0.072 0.000 0.251 219 D C -1.532 174.798 176.300 0.050 0.000 1.196 219 D CA -2.036 51.991 54.000 0.045 0.000 0.866 219 D CB 1.916 42.736 40.800 0.033 0.000 1.101 219 D HN 0.217 nan 8.370 nan 0.000 0.476 220 P HA -0.095 nan 4.420 nan 0.000 0.216 220 P C 1.035 178.364 177.300 0.049 0.000 1.150 220 P CA 1.112 64.253 63.100 0.068 0.000 0.837 220 P CB 0.272 32.026 31.700 0.091 0.000 0.786 221 R N -1.673 118.856 120.500 0.049 0.000 2.193 221 R HA 0.038 4.421 4.340 0.072 0.000 0.213 221 R C 0.552 176.889 176.300 0.062 0.000 1.055 221 R CA 0.230 56.359 56.100 0.047 0.000 0.995 221 R CB -0.672 29.650 30.300 0.036 0.000 0.893 221 R HN 0.139 nan 8.270 nan 0.000 0.459 222 N N 1.398 120.130 118.700 0.053 0.000 2.400 222 N HA -0.079 4.704 4.740 0.072 0.000 0.267 222 N C 0.341 175.894 175.510 0.073 0.000 1.208 222 N CA 0.095 53.178 53.050 0.056 0.000 0.951 222 N CB 0.282 38.784 38.487 0.025 0.000 1.227 222 N HN 0.033 nan 8.380 nan 0.000 0.488 223 F N 2.867 122.783 119.950 -0.057 0.000 2.134 223 F HA -0.157 4.356 4.527 -0.024 0.000 0.299 223 F C 2.005 177.756 175.800 -0.082 0.000 1.097 223 F CA 1.551 59.501 58.000 -0.085 0.000 1.264 223 F CB 0.183 39.137 39.000 -0.078 0.000 1.001 223 F HN 0.461 nan 8.300 nan 0.000 0.479 224 E N 0.379 120.477 120.200 -0.171 0.000 2.072 224 E HA -0.131 4.262 4.350 0.072 0.000 0.190 224 E C 2.183 178.662 176.600 -0.202 0.000 0.982 224 E CA 1.437 57.679 56.400 -0.262 0.000 0.803 224 E CB -0.289 29.347 29.700 -0.106 0.000 0.755 224 E HN 0.481 nan 8.360 nan 0.000 0.453 225 E N 0.074 120.207 120.200 -0.111 0.000 2.049 225 E HA -0.239 4.154 4.350 0.072 0.000 0.198 225 E C 2.175 178.716 176.600 -0.097 0.000 1.007 225 E CA 1.246 57.599 56.400 -0.078 0.000 0.809 225 E CB -0.321 29.357 29.700 -0.037 0.000 0.749 225 E HN 0.192 nan 8.360 nan 0.000 0.450 226 L N 1.697 122.844 121.223 -0.127 0.000 2.013 226 L HA -0.251 4.132 4.340 0.072 0.000 0.212 226 L C 2.475 179.203 176.870 -0.237 0.000 1.073 226 L CA 1.899 56.637 54.840 -0.170 0.000 0.753 226 L CB -0.347 41.571 42.059 -0.236 0.000 0.890 226 L HN 0.003 nan 8.230 nan 0.000 0.432 227 K N -0.577 119.596 120.400 -0.380 0.000 2.020 227 K HA -0.257 4.106 4.320 0.072 0.000 0.212 227 K C 2.185 178.690 176.600 -0.158 0.000 1.050 227 K CA 1.949 58.011 56.287 -0.375 0.000 0.929 227 K CB -0.122 32.030 32.500 -0.579 0.000 0.714 227 K HN 0.261 nan 8.250 nan 0.000 0.443 228 K N -0.199 120.120 120.400 -0.134 0.000 2.103 228 K HA -0.145 4.218 4.320 0.072 0.000 0.207 228 K C 2.118 178.709 176.600 -0.016 0.000 1.048 228 K CA 1.197 57.445 56.287 -0.065 0.000 0.930 228 K CB -0.131 32.332 32.500 -0.063 0.000 0.716 228 K HN 0.247 nan 8.250 nan 0.000 0.444 229 A N 0.523 123.347 122.820 0.006 0.000 1.898 229 A HA -0.164 4.199 4.320 0.072 0.000 0.216 229 A C 1.819 179.489 177.584 0.145 0.000 1.181 229 A CA 1.238 53.312 52.037 0.062 0.000 0.620 229 A CB -0.602 18.450 19.000 0.088 0.000 0.819 229 A HN 0.234 nan 8.150 nan 0.000 0.442 230 Y N 0.585 120.843 120.300 -0.069 0.000 2.314 230 Y HA -0.067 4.539 4.550 0.093 0.000 0.293 230 Y C 2.374 178.248 175.900 -0.043 0.000 1.129 230 Y CA 0.970 59.041 58.100 -0.049 0.000 1.201 230 Y CB -0.191 38.245 38.460 -0.041 0.000 0.999 230 Y HN 0.336 nan 8.280 nan 0.000 0.541 231 E N 0.121 120.375 120.200 0.091 0.000 2.171 231 E HA -0.209 4.184 4.350 0.072 0.000 0.197 231 E C 1.560 178.161 176.600 0.001 0.000 0.997 231 E CA 1.118 57.536 56.400 0.030 0.000 0.810 231 E CB -0.054 29.648 29.700 0.005 0.000 0.738 231 E HN 0.309 nan 8.360 nan 0.000 0.467 232 K N 0.500 120.893 120.400 -0.012 0.000 2.372 232 K HA 0.169 4.532 4.320 0.072 0.000 0.200 232 K C -0.295 176.264 176.600 -0.069 0.000 1.022 232 K CA -0.084 56.181 56.287 -0.037 0.000 1.125 232 K CB 0.883 33.361 32.500 -0.037 0.000 0.855 232 K HN -0.107 nan 8.250 nan 0.000 0.524 233 V N 3.487 123.342 119.914 -0.099 0.000 2.555 233 V HA 0.286 4.449 4.120 0.072 0.000 0.302 233 V C -2.315 173.684 176.094 -0.158 0.000 1.038 233 V CA -2.057 60.142 62.300 -0.168 0.000 0.887 233 V CB 2.090 33.736 31.823 -0.294 0.000 0.991 233 V HN 0.097 nan 8.190 nan 0.000 0.434 234 P HA 0.147 nan 4.420 nan 0.000 0.275 234 P C -0.519 176.732 177.300 -0.082 0.000 1.228 234 P CA -0.186 62.864 63.100 -0.084 0.000 0.786 234 P CB 1.080 32.741 31.700 -0.065 0.000 0.927 235 S N 3.152 118.827 115.700 -0.041 0.000 2.405 235 S HA 0.484 4.997 4.470 0.072 0.000 0.291 235 S C -0.179 174.435 174.600 0.022 0.000 1.137 235 S CA -0.526 57.668 58.200 -0.009 0.000 1.061 235 S CB -1.293 61.919 63.200 0.020 0.000 1.001 235 S HN 0.453 nan 8.310 nan 0.000 0.507 236 I N 3.833 124.426 120.570 0.039 0.000 2.753 236 I HA 0.292 4.505 4.170 0.072 0.000 0.291 236 I C -0.049 176.137 176.117 0.116 0.000 1.425 236 I CA -0.442 60.910 61.300 0.087 0.000 1.039 236 I CB 2.098 40.134 38.000 0.060 0.000 1.349 236 I HN 0.686 nan 8.210 nan 0.000 0.430 237 S N 4.885 120.689 115.700 0.173 0.000 2.589 237 S HA 0.082 4.595 4.470 0.072 0.000 0.265 237 S C 0.982 175.644 174.600 0.102 0.000 1.342 237 S CA -0.135 58.149 58.200 0.140 0.000 1.005 237 S CB 1.730 65.002 63.200 0.121 0.000 0.909 237 S HN 0.608 nan 8.310 nan 0.000 0.555 238 V N 1.222 121.193 119.914 0.094 0.000 2.594 238 V HA -0.156 4.007 4.120 0.072 0.000 0.253 238 V C 1.882 177.942 176.094 -0.056 0.000 1.069 238 V CA 2.287 64.613 62.300 0.042 0.000 1.082 238 V CB -0.987 30.851 31.823 0.024 0.000 0.680 238 V HN 0.920 nan 8.190 nan 0.000 0.469 239 D N -0.873 119.484 120.400 -0.071 0.000 2.078 239 D HA -0.197 4.486 4.640 0.072 0.000 0.193 239 D C 2.030 178.190 176.300 -0.232 0.000 0.990 239 D CA 1.918 55.782 54.000 -0.226 0.000 0.827 239 D CB -0.222 40.413 40.800 -0.275 0.000 0.975 239 D HN 0.531 nan 8.370 nan 0.000 0.451 240 Y N 1.675 121.959 120.300 -0.026 0.000 2.133 240 Y HA -0.087 4.505 4.550 0.071 0.000 0.287 240 Y C 2.636 178.512 175.900 -0.041 0.000 1.134 240 Y CA 0.626 58.713 58.100 -0.022 0.000 1.133 240 Y CB -1.041 37.425 38.460 0.009 0.000 0.987 240 Y HN -0.079 nan 8.280 nan 0.000 0.502 241 A N -0.374 122.517 122.820 0.118 0.000 1.842 241 A HA -0.172 4.191 4.320 0.072 0.000 0.217 241 A C 2.396 179.964 177.584 -0.025 0.000 1.206 241 A CA 2.938 54.997 52.037 0.035 0.000 0.630 241 A CB -1.215 17.799 19.000 0.024 0.000 0.839 241 A HN 0.225 nan 8.150 nan 0.000 0.447 242 V N -1.149 118.728 119.914 -0.062 0.000 2.627 242 V HA -0.061 4.102 4.120 0.072 0.000 0.239 242 V C 2.560 178.585 176.094 -0.115 0.000 1.077 242 V CA 1.248 63.482 62.300 -0.110 0.000 1.103 242 V CB -0.448 31.282 31.823 -0.156 0.000 0.802 242 V HN 0.440 nan 8.190 nan 0.000 0.482 243 M N 0.029 119.522 119.600 -0.178 0.000 2.159 243 M HA -0.168 4.355 4.480 0.072 0.000 0.263 243 M C 2.079 178.231 176.300 -0.246 0.000 1.063 243 M CA 1.643 56.783 55.300 -0.267 0.000 1.110 243 M CB -1.112 31.125 32.600 -0.606 0.000 1.374 243 M HN 0.441 nan 8.290 nan 0.000 0.411 244 E N 0.342 120.408 120.200 -0.223 0.000 2.150 244 E HA -0.162 4.231 4.350 0.072 0.000 0.193 244 E C 1.866 178.494 176.600 0.047 0.000 0.985 244 E CA 0.994 57.376 56.400 -0.030 0.000 0.814 244 E CB 0.268 29.989 29.700 0.034 0.000 0.752 244 E HN 0.487 nan 8.360 nan 0.000 0.466 245 K N 0.059 120.463 120.400 0.006 0.000 2.098 245 K HA 0.052 4.415 4.320 0.072 0.000 0.203 245 K C 1.310 177.912 176.600 0.003 0.000 1.051 245 K CA 0.153 56.444 56.287 0.008 0.000 0.957 245 K CB 0.020 32.511 32.500 -0.016 0.000 0.738 245 K HN -0.110 nan 8.250 nan 0.000 0.447 246 S N 0.848 116.543 115.700 -0.009 0.000 2.589 246 S HA 0.060 4.573 4.470 0.072 0.000 0.265 246 S C 0.474 175.081 174.600 0.012 0.000 1.342 246 S CA -0.105 58.086 58.200 -0.015 0.000 1.005 246 S CB 0.623 63.802 63.200 -0.035 0.000 0.909 246 S HN 0.121 nan 8.310 nan 0.000 0.555 247 K N 1.287 121.684 120.400 -0.005 0.000 2.399 247 K HA 0.234 4.597 4.320 0.072 0.000 0.204 247 K C -0.087 176.504 176.600 -0.014 0.000 1.023 247 K CA 0.070 56.355 56.287 -0.005 0.000 1.127 247 K CB 0.380 32.872 32.500 -0.013 0.000 0.856 247 K HN 0.380 nan 8.250 nan 0.000 0.514 248 K N 1.459 121.853 120.400 -0.011 0.000 3.165 248 K HA 0.172 4.536 4.320 0.072 0.000 0.206 248 K C -0.967 175.613 176.600 -0.033 0.000 1.123 248 K CA -0.153 56.117 56.287 -0.029 0.000 0.978 248 K CB 1.538 34.027 32.500 -0.017 0.000 0.749 248 K HN -0.138 nan 8.250 nan 0.000 0.454 249 V N 2.103 122.016 119.914 -0.002 0.000 2.432 249 V HA 0.351 4.514 4.120 0.072 0.000 0.275 249 V C 0.391 176.416 176.094 -0.114 0.000 1.043 249 V CA -0.541 61.777 62.300 0.030 0.000 0.925 249 V CB 0.757 32.722 31.823 0.236 0.000 0.985 249 V HN 0.332 nan 8.190 nan 0.000 0.466 250 R N 3.271 123.593 120.500 -0.297 0.000 2.902 250 R HA 0.904 5.288 4.340 0.072 0.000 0.258 250 R C -1.385 174.723 176.300 -0.321 0.000 1.071 250 R CA -0.925 54.914 56.100 -0.435 0.000 1.024 250 R CB 2.470 32.253 30.300 -0.861 0.000 1.184 250 R HN 0.458 nan 8.270 nan 0.000 0.492 251 V N 1.107 120.891 119.914 -0.218 0.000 2.888 251 V HA 0.435 4.598 4.120 0.072 0.000 0.309 251 V C -1.167 174.875 176.094 -0.086 0.000 1.114 251 V CA -0.725 61.485 62.300 -0.150 0.000 0.940 251 V CB 2.426 34.132 31.823 -0.194 0.000 1.021 251 V HN 0.485 nan 8.190 nan 0.000 0.426 252 V N 5.637 125.453 119.914 -0.164 0.000 2.581 252 V HA 0.497 4.660 4.120 0.072 0.000 0.303 252 V C 0.027 176.040 176.094 -0.135 0.000 1.041 252 V CA -0.871 61.349 62.300 -0.133 0.000 0.907 252 V CB 1.940 33.629 31.823 -0.224 0.000 0.994 252 V HN 0.898 nan 8.190 nan 0.000 0.442 253 K N 3.033 123.385 120.400 -0.081 0.000 2.312 253 K HA 0.588 4.951 4.320 0.072 0.000 0.287 253 K C -0.189 176.322 176.600 -0.149 0.000 1.062 253 K CA -0.258 55.954 56.287 -0.125 0.000 0.934 253 K CB 0.798 33.241 32.500 -0.095 0.000 1.027 253 K HN 0.849 nan 8.250 nan 0.000 0.478 254 A N 4.108 126.748 122.820 -0.299 0.000 2.249 254 A HA 0.155 4.518 4.320 0.072 0.000 0.314 254 A C -0.017 177.212 177.584 -0.592 0.000 1.290 254 A CA -0.588 51.065 52.037 -0.641 0.000 0.893 254 A CB 0.816 19.157 19.000 -1.099 0.000 1.165 254 A HN 0.925 nan 8.150 nan 0.000 0.530 255 D N 1.688 121.840 120.400 -0.413 0.000 2.354 255 D HA 0.120 4.804 4.640 0.072 0.000 0.209 255 D C 0.518 176.734 176.300 -0.140 0.000 1.015 255 D CA 0.269 54.139 54.000 -0.217 0.000 0.867 255 D CB -0.087 40.667 40.800 -0.077 0.000 0.933 255 D HN 0.557 nan 8.370 nan 0.000 0.520 256 F N 0.732 120.703 119.950 0.036 0.000 2.480 256 F HA 0.384 4.954 4.527 0.072 0.000 0.319 256 F C 0.785 176.635 175.800 0.085 0.000 1.230 256 F CA -1.296 56.739 58.000 0.059 0.000 1.285 256 F CB -0.116 38.932 39.000 0.081 0.000 1.208 256 F HN -0.300 nan 8.300 nan 0.000 0.579 257 E N 1.048 121.453 120.200 0.342 0.000 2.290 257 E HA 0.221 4.614 4.350 0.072 0.000 0.277 257 E C -1.612 175.223 176.600 0.392 0.000 1.035 257 E CA -0.215 56.335 56.400 0.249 0.000 0.873 257 E CB 0.415 30.181 29.700 0.110 0.000 1.029 257 E HN 0.636 nan 8.360 nan 0.000 0.419 258 W N 3.626 125.001 121.300 0.124 0.000 3.032 258 W HA 0.626 5.328 4.660 0.070 0.000 0.335 258 W C -1.390 175.132 176.519 0.006 0.000 1.154 258 W CA -0.631 56.765 57.345 0.085 0.000 1.204 258 W CB 1.827 31.333 29.460 0.077 0.000 1.416 258 W HN 0.439 nan 8.180 nan 0.000 0.521 259 S N 3.239 118.278 115.700 -1.103 0.000 2.536 259 S HA 0.309 4.822 4.470 0.072 0.000 0.271 259 S C -2.004 171.734 174.600 -1.436 0.000 1.134 259 S CA -0.569 57.004 58.200 -1.046 0.000 0.897 259 S CB 1.285 64.193 63.200 -0.487 0.000 1.094 259 S HN 0.478 nan 8.310 nan 0.000 0.473 260 D N 2.939 122.673 120.400 -1.111 0.000 2.193 260 D HA 0.322 5.006 4.640 0.072 0.000 0.244 260 D C -0.311 175.878 176.300 -0.185 0.000 1.064 260 D CA -0.494 53.181 54.000 -0.543 0.000 0.845 260 D CB 0.756 41.432 40.800 -0.206 0.000 1.148 260 D HN 0.368 nan 8.370 nan 0.000 0.464 261 L N 4.813 126.004 121.223 -0.054 0.000 2.423 261 L HA 0.307 4.690 4.340 0.072 0.000 0.249 261 L C 1.482 178.462 176.870 0.184 0.000 1.276 261 L CA 0.144 55.005 54.840 0.035 0.000 1.199 261 L CB -0.013 41.982 42.059 -0.106 0.000 1.407 261 L HN 0.699 nan 8.230 nan 0.000 0.410 262 G N 1.992 110.867 108.800 0.126 0.000 2.545 262 G HA2 -0.038 3.965 3.960 0.072 0.000 0.212 262 G HA3 -0.038 3.965 3.960 0.072 0.000 0.212 262 G C 0.603 175.462 174.900 -0.069 0.000 1.144 262 G CA 0.248 45.402 45.100 0.089 0.000 0.813 262 G HN 0.615 nan 8.290 nan 0.000 0.531 263 N N -2.838 115.705 118.700 -0.262 0.000 3.364 263 N HA 0.168 4.951 4.740 0.072 0.000 0.294 263 N C -0.096 174.968 175.510 -0.745 0.000 1.562 263 N CA -1.045 51.570 53.050 -0.724 0.000 0.862 263 N CB 0.125 38.403 38.487 -0.349 0.000 1.691 263 N HN -0.051 nan 8.380 nan 0.000 0.572 264 W N -0.556 120.402 121.300 -0.569 0.000 2.465 264 W HA 0.059 4.763 4.660 0.073 0.000 0.268 264 W C 2.375 178.700 176.519 -0.323 0.000 1.242 264 W CA 1.221 58.348 57.345 -0.364 0.000 1.248 264 W CB 0.024 29.343 29.460 -0.235 0.000 1.118 264 W HN 0.639 nan 8.180 nan 0.000 0.587 265 S N -0.273 115.393 115.700 -0.057 0.000 2.399 265 S HA -0.183 4.330 4.470 0.072 0.000 0.231 265 S C 1.982 176.491 174.600 -0.151 0.000 1.022 265 S CA 1.928 60.058 58.200 -0.117 0.000 0.983 265 S CB -0.435 62.709 63.200 -0.093 0.000 0.803 265 S HN 0.161 nan 8.310 nan 0.000 0.480 266 S N 0.979 116.610 115.700 -0.114 0.000 2.359 266 S HA -0.094 4.419 4.470 0.072 0.000 0.224 266 S C 1.907 176.514 174.600 0.011 0.000 1.035 266 S CA 1.471 59.630 58.200 -0.069 0.000 1.018 266 S CB -0.714 62.473 63.200 -0.021 0.000 0.876 266 S HN 0.437 nan 8.310 nan 0.000 0.448 267 V N 2.513 122.452 119.914 0.042 0.000 2.287 267 V HA -0.202 3.961 4.120 0.072 0.000 0.248 267 V C 2.744 178.778 176.094 -0.099 0.000 1.053 267 V CA 1.789 64.139 62.300 0.083 0.000 1.027 267 V CB -0.697 31.171 31.823 0.075 0.000 0.646 267 V HN 0.379 nan 8.190 nan 0.000 0.447 268 R N 0.209 120.429 120.500 -0.466 0.000 2.083 268 R HA -0.228 4.155 4.340 0.072 0.000 0.237 268 R C 2.271 178.457 176.300 -0.190 0.000 1.137 268 R CA 2.178 58.044 56.100 -0.390 0.000 0.951 268 R CB -0.480 29.554 30.300 -0.444 0.000 0.851 268 R HN 0.574 nan 8.270 nan 0.000 0.434 269 E N 0.105 120.198 120.200 -0.178 0.000 2.171 269 E HA -0.162 4.231 4.350 0.072 0.000 0.197 269 E C 1.830 178.378 176.600 -0.087 0.000 0.997 269 E CA 1.430 57.749 56.400 -0.134 0.000 0.810 269 E CB -0.029 29.602 29.700 -0.114 0.000 0.738 269 E HN 0.266 nan 8.360 nan 0.000 0.467 270 I N 0.615 121.156 120.570 -0.048 0.000 2.270 270 I HA -0.112 4.101 4.170 0.072 0.000 0.239 270 I C 1.950 178.076 176.117 0.015 0.000 1.080 270 I CA 1.109 62.353 61.300 -0.094 0.000 1.383 270 I CB -1.228 36.606 38.000 -0.277 0.000 1.097 270 I HN 0.117 nan 8.210 nan 0.000 0.420 271 E N 1.117 121.423 120.200 0.176 0.000 2.268 271 E HA 0.071 4.464 4.350 0.072 0.000 0.195 271 E C 1.182 177.874 176.600 0.155 0.000 0.995 271 E CA 0.746 57.283 56.400 0.228 0.000 0.836 271 E CB -0.258 29.691 29.700 0.414 0.000 0.763 271 E HN 0.512 nan 8.360 nan 0.000 0.491 272 G N 0.561 109.412 108.800 0.085 0.000 2.781 272 G HA2 -0.263 3.740 3.960 0.072 0.000 0.683 272 G HA3 -0.263 3.740 3.960 0.072 0.000 0.683 272 G C -0.820 174.138 174.900 0.097 0.000 1.390 272 G CA -0.520 44.599 45.100 0.031 0.000 0.850 272 G HN 0.088 nan 8.290 nan 0.000 0.557 273 Y N 0.638 121.043 120.300 0.175 0.000 2.497 273 Y HA 0.391 4.985 4.550 0.072 0.000 0.334 273 Y C 1.856 177.830 175.900 0.123 0.000 1.199 273 Y CA 0.851 59.059 58.100 0.180 0.000 1.425 273 Y CB 0.596 39.127 38.460 0.118 0.000 1.291 273 Y HN 0.593 nan 8.280 nan 0.000 0.562 274 T N 2.322 117.027 114.554 0.251 0.000 2.907 274 T HA 0.493 4.887 4.350 0.072 0.000 0.298 274 T C 0.335 175.074 174.700 0.066 0.000 1.017 274 T CA -0.335 61.806 62.100 0.068 0.000 1.118 274 T CB 0.663 69.476 68.868 -0.093 0.000 0.948 274 T HN 0.694 nan 8.240 nan 0.000 0.531 275 E N 1.756 121.978 120.200 0.036 0.000 2.222 275 E HA 0.355 4.748 4.350 0.072 0.000 0.267 275 E C -0.185 176.416 176.600 0.002 0.000 0.963 275 E CA -0.900 55.516 56.400 0.027 0.000 0.837 275 E CB 0.531 30.251 29.700 0.034 0.000 1.183 275 E HN 0.783 nan 8.360 nan 0.000 0.403 276 E N 0.178 120.379 120.200 0.001 0.000 2.442 276 E HA 0.341 4.734 4.350 0.072 0.000 0.262 276 E C -0.000 176.595 176.600 -0.008 0.000 1.004 276 E CA 0.755 57.150 56.400 -0.007 0.000 0.928 276 E CB 0.540 30.237 29.700 -0.005 0.000 0.937 276 E HN 0.666 nan 8.360 nan 0.000 0.446 277 S N 1.486 117.177 115.700 -0.015 0.000 2.843 277 S HA 0.192 4.705 4.470 0.072 0.000 0.301 277 S C 0.215 174.805 174.600 -0.017 0.000 1.206 277 S CA -0.875 57.316 58.200 -0.015 0.000 0.875 277 S CB 0.742 63.930 63.200 -0.019 0.000 1.248 277 S HN 0.410 nan 8.310 nan 0.000 0.555 278 D N 0.616 121.006 120.400 -0.017 0.000 2.263 278 D HA 0.014 4.697 4.640 0.072 0.000 0.208 278 D C 1.155 177.442 176.300 -0.022 0.000 0.971 278 D CA 1.223 55.212 54.000 -0.017 0.000 0.867 278 D CB 0.047 40.837 40.800 -0.017 0.000 0.929 278 D HN 0.635 nan 8.370 nan 0.000 0.492 279 E N -0.568 119.615 120.200 -0.028 0.000 2.434 279 E HA 0.087 4.480 4.350 0.072 0.000 0.207 279 E C -0.179 176.398 176.600 -0.038 0.000 0.929 279 E CA -0.016 56.364 56.400 -0.033 0.000 1.001 279 E CB 1.450 31.126 29.700 -0.040 0.000 1.016 279 E HN -0.097 nan 8.360 nan 0.000 0.502 280 V N 3.326 123.216 119.914 -0.040 0.000 2.311 280 V HA 0.205 4.368 4.120 0.072 0.000 0.275 280 V C -0.435 175.641 176.094 -0.029 0.000 1.022 280 V CA -0.496 61.778 62.300 -0.042 0.000 0.830 280 V CB 1.030 32.821 31.823 -0.054 0.000 1.012 280 V HN 0.128 nan 8.190 nan 0.000 0.452 281 I N 6.562 127.117 120.570 -0.026 0.000 2.312 281 I HA 0.446 4.659 4.170 0.072 0.000 0.290 281 I C -0.142 175.964 176.117 -0.018 0.000 1.008 281 I CA -0.351 60.938 61.300 -0.019 0.000 1.226 281 I CB 1.289 39.279 38.000 -0.017 0.000 1.371 281 I HN 0.393 nan 8.210 nan 0.000 0.468 282 L N 6.772 127.985 121.223 -0.016 0.000 2.329 282 L HA 0.681 5.064 4.340 0.072 0.000 0.279 282 L C -0.481 176.381 176.870 -0.013 0.000 1.014 282 L CA -0.786 54.045 54.840 -0.015 0.000 0.814 282 L CB 2.182 44.233 42.059 -0.014 0.000 1.257 282 L HN 0.212 nan 8.230 nan 0.000 0.424 283 V N 1.746 121.652 119.914 -0.013 0.000 2.532 283 V HA 0.217 4.380 4.120 0.072 0.000 0.294 283 V C -0.701 175.386 176.094 -0.013 0.000 1.036 283 V CA -0.765 61.528 62.300 -0.012 0.000 0.876 283 V CB 1.499 33.315 31.823 -0.011 0.000 1.012 283 V HN 0.847 nan 8.190 nan 0.000 0.432 284 D N 2.640 123.032 120.400 -0.013 0.000 2.686 284 D HA -0.156 4.527 4.640 0.072 0.000 0.235 284 D C 0.197 176.486 176.300 -0.019 0.000 1.160 284 D CA 1.212 55.203 54.000 -0.015 0.000 0.645 284 D CB -0.435 40.358 40.800 -0.012 0.000 1.039 284 D HN 0.552 nan 8.370 nan 0.000 0.423 285 S N 0.617 116.304 115.700 -0.023 0.000 2.647 285 S HA 0.351 4.864 4.470 0.072 0.000 0.300 285 S C -0.385 174.189 174.600 -0.044 0.000 1.129 285 S CA -0.938 57.245 58.200 -0.029 0.000 1.029 285 S CB 2.430 65.617 63.200 -0.021 0.000 1.007 285 S HN 0.059 nan 8.310 nan 0.000 0.484 286 D N 1.302 121.661 120.400 -0.068 0.000 2.414 286 D HA 0.401 5.084 4.640 0.072 0.000 0.241 286 D C -0.300 175.877 176.300 -0.205 0.000 1.008 286 D CA -0.859 53.072 54.000 -0.115 0.000 1.001 286 D CB 0.728 41.463 40.800 -0.109 0.000 1.277 286 D HN 0.417 nan 8.370 nan 0.000 0.538 287 R N -0.448 119.820 120.500 -0.387 0.000 2.788 287 R HA -0.112 4.271 4.340 0.072 0.000 0.258 287 R C -1.081 174.941 176.300 -0.462 0.000 0.895 287 R CA 0.157 55.668 56.100 -0.982 0.000 0.702 287 R CB -1.165 28.454 30.300 -1.135 0.000 1.661 287 R HN 0.146 nan 8.270 nan 0.000 0.520 288 V N 3.054 122.954 119.914 -0.023 0.000 2.823 288 V HA 0.623 4.786 4.120 0.072 0.000 0.312 288 V C -0.767 175.560 176.094 0.388 0.000 1.072 288 V CA -0.797 61.617 62.300 0.190 0.000 0.937 288 V CB 2.223 34.083 31.823 0.062 0.000 1.013 288 V HN 0.339 nan 8.190 nan 0.000 0.430 289 F N 4.530 124.585 119.950 0.175 0.000 2.477 289 F HA 0.776 5.346 4.527 0.072 0.000 0.335 289 F C -0.817 174.993 175.800 0.017 0.000 1.130 289 F CA -0.437 57.632 58.000 0.114 0.000 0.948 289 F CB 1.640 40.704 39.000 0.108 0.000 1.154 289 F HN 0.215 nan 8.300 nan 0.000 0.439 290 V N 6.429 125.975 119.914 -0.614 0.000 2.525 290 V HA 0.373 4.536 4.120 0.072 0.000 0.299 290 V C -0.685 175.081 176.094 -0.547 0.000 1.034 290 V CA -1.031 61.023 62.300 -0.411 0.000 0.863 290 V CB 1.742 33.434 31.823 -0.218 0.000 0.999 290 V HN 0.641 nan 8.190 nan 0.000 0.423 291 K N 3.779 123.948 120.400 -0.386 0.000 2.389 291 K HA 0.462 4.825 4.320 0.072 0.000 0.261 291 K C 0.178 176.694 176.600 -0.140 0.000 1.014 291 K CA -0.269 55.862 56.287 -0.259 0.000 0.920 291 K CB 1.341 33.739 32.500 -0.169 0.000 1.149 291 K HN 0.918 nan 8.250 nan 0.000 0.444 292 T N 0.081 114.572 114.554 -0.104 0.000 2.882 292 T HA 0.146 4.540 4.350 0.072 0.000 0.287 292 T C 0.202 174.914 174.700 0.019 0.000 1.014 292 T CA -0.462 61.608 62.100 -0.050 0.000 1.049 292 T CB 1.146 69.978 68.868 -0.059 0.000 1.001 292 T HN 0.542 nan 8.240 nan 0.000 0.525 293 H N 1.991 121.024 119.070 -0.062 0.000 2.348 293 H HA 0.224 4.823 4.556 0.072 0.000 0.232 293 H C 0.069 175.376 175.328 -0.035 0.000 1.419 293 H CA -0.397 55.624 56.048 -0.045 0.000 1.416 293 H CB -0.637 29.097 29.762 -0.046 0.000 1.510 293 H HN 0.846 nan 8.280 nan 0.000 0.507 294 N N 1.966 120.584 118.700 -0.137 0.000 2.708 294 N HA -0.225 4.558 4.740 0.072 0.000 0.251 294 N C -0.528 174.960 175.510 -0.037 0.000 1.123 294 N CA 1.330 54.310 53.050 -0.116 0.000 0.739 294 N CB -0.719 37.651 38.487 -0.195 0.000 1.113 294 N HN 0.713 nan 8.380 nan 0.000 0.561 295 K N -0.991 119.402 120.400 -0.012 0.000 2.523 295 K HA 0.538 4.901 4.320 0.072 0.000 0.257 295 K C -3.264 173.328 176.600 -0.013 0.000 0.932 295 K CA -1.549 54.735 56.287 -0.005 0.000 0.812 295 K CB 2.578 35.085 32.500 0.012 0.000 1.326 295 K HN -0.329 nan 8.250 nan 0.000 0.433 296 P HA 0.124 nan 4.420 nan 0.000 0.268 296 P C -0.607 176.680 177.300 -0.022 0.000 1.205 296 P CA -0.010 63.078 63.100 -0.021 0.000 0.771 296 P CB 0.471 32.160 31.700 -0.018 0.000 0.858 297 I N 1.352 121.904 120.570 -0.030 0.000 2.418 297 I HA 0.478 4.691 4.170 0.072 0.000 0.287 297 I C 0.010 176.110 176.117 -0.029 0.000 1.008 297 I CA -0.988 60.293 61.300 -0.032 0.000 1.104 297 I CB 1.957 39.929 38.000 -0.046 0.000 1.264 297 I HN 0.291 nan 8.210 nan 0.000 0.438 298 A N 6.738 129.544 122.820 -0.023 0.000 2.288 298 A HA 0.768 5.131 4.320 0.072 0.000 0.320 298 A C -0.627 176.946 177.584 -0.019 0.000 1.217 298 A CA -0.476 51.549 52.037 -0.020 0.000 0.840 298 A CB 1.203 20.193 19.000 -0.016 0.000 1.179 298 A HN 0.456 nan 8.150 nan 0.000 0.504 299 V N 3.238 123.141 119.914 -0.018 0.000 2.409 299 V HA 0.477 4.640 4.120 0.072 0.000 0.291 299 V C -0.458 175.627 176.094 -0.014 0.000 1.020 299 V CA -0.492 61.798 62.300 -0.015 0.000 0.848 299 V CB 1.408 33.222 31.823 -0.014 0.000 0.990 299 V HN 0.616 nan 8.190 nan 0.000 0.430 300 V N 3.621 123.528 119.914 -0.012 0.000 2.407 300 V HA 0.731 4.894 4.120 0.072 0.000 0.291 300 V C 0.881 176.968 176.094 -0.011 0.000 1.018 300 V CA 0.337 62.630 62.300 -0.012 0.000 0.842 300 V CB 1.146 32.963 31.823 -0.011 0.000 0.996 300 V HN 1.182 nan 8.190 nan 0.000 0.426 301 G N 4.862 113.655 108.800 -0.012 0.000 2.176 301 G HA2 -0.213 3.790 3.960 0.072 0.000 0.252 301 G HA3 -0.213 3.790 3.960 0.072 0.000 0.252 301 G C -0.409 174.484 174.900 -0.011 0.000 1.024 301 G CA 0.361 45.454 45.100 -0.011 0.000 0.755 301 G HN 0.594 nan 8.290 nan 0.000 0.507 302 L N 0.702 121.918 121.223 -0.012 0.000 2.409 302 L HA 0.620 5.003 4.340 0.072 0.000 0.272 302 L C 0.063 176.926 176.870 -0.012 0.000 0.980 302 L CA -0.679 54.155 54.840 -0.009 0.000 0.826 302 L CB 2.274 44.330 42.059 -0.005 0.000 1.268 302 L HN 0.133 nan 8.230 nan 0.000 0.407 303 S N 0.530 116.222 115.700 -0.013 0.000 2.638 303 S HA 0.365 4.878 4.470 0.072 0.000 0.298 303 S C -0.635 173.961 174.600 -0.006 0.000 1.111 303 S CA -0.606 57.576 58.200 -0.029 0.000 1.027 303 S CB 1.443 64.619 63.200 -0.041 0.000 1.064 303 S HN 0.775 nan 8.310 nan 0.000 0.525 304 D N -0.075 120.313 120.400 -0.019 0.000 2.697 304 D HA -0.115 4.568 4.640 0.072 0.000 0.238 304 D C -0.430 175.930 176.300 0.101 0.000 1.152 304 D CA 0.821 54.853 54.000 0.054 0.000 0.666 304 D CB -1.293 39.544 40.800 0.062 0.000 1.037 304 D HN 0.385 nan 8.370 nan 0.000 0.423 305 V N -2.673 117.303 119.914 0.103 0.000 2.864 305 V HA 0.745 4.908 4.120 0.072 0.000 0.314 305 V C 0.055 176.236 176.094 0.145 0.000 1.073 305 V CA -1.085 61.276 62.300 0.101 0.000 0.956 305 V CB 2.366 34.220 31.823 0.052 0.000 1.023 305 V HN 0.042 nan 8.190 nan 0.000 0.435 306 I N 3.446 124.090 120.570 0.123 0.000 2.377 306 I HA 0.609 4.822 4.170 0.072 0.000 0.293 306 I C -0.375 175.760 176.117 0.030 0.000 0.987 306 I CA -0.620 60.763 61.300 0.139 0.000 1.185 306 I CB 1.608 39.658 38.000 0.083 0.000 1.341 306 I HN 0.520 nan 8.210 nan 0.000 0.455 307 V N 6.699 126.610 119.914 -0.005 0.000 2.483 307 V HA 0.489 4.652 4.120 0.072 0.000 0.297 307 V C -0.254 175.731 176.094 -0.182 0.000 1.027 307 V CA -0.524 61.725 62.300 -0.085 0.000 0.855 307 V CB 2.461 34.247 31.823 -0.062 0.000 0.995 307 V HN 0.376 nan 8.190 nan 0.000 0.424 308 I N 3.552 123.967 120.570 -0.257 0.000 2.418 308 I HA 0.512 4.725 4.170 0.072 0.000 0.287 308 I C -0.696 175.284 176.117 -0.227 0.000 1.008 308 I CA -0.440 60.655 61.300 -0.342 0.000 1.104 308 I CB 1.781 39.397 38.000 -0.640 0.000 1.264 308 I HN 0.624 nan 8.210 nan 0.000 0.438 309 D N 4.816 125.120 120.400 -0.161 0.000 2.278 309 D HA 0.706 5.389 4.640 0.072 0.000 0.245 309 D C -0.424 175.799 176.300 -0.128 0.000 1.052 309 D CA 0.108 54.035 54.000 -0.121 0.000 0.834 309 D CB 1.703 42.471 40.800 -0.053 0.000 1.194 309 D HN 0.719 nan 8.370 nan 0.000 0.481 310 T N 0.151 114.572 114.554 -0.221 0.000 2.787 310 T HA 0.495 4.888 4.350 0.072 0.000 0.297 310 T C -2.212 172.259 174.700 -0.382 0.000 1.221 310 T CA -1.376 60.521 62.100 -0.339 0.000 1.006 310 T CB 1.348 70.061 68.868 -0.258 0.000 1.328 310 T HN 0.009 nan 8.240 nan 0.000 0.509 311 P HA 0.022 nan 4.420 nan 0.000 0.220 311 P C 1.063 178.283 177.300 -0.135 0.000 1.148 311 P CA 0.774 63.718 63.100 -0.259 0.000 0.803 311 P CB -0.024 31.550 31.700 -0.209 0.000 0.782 312 N N -0.813 117.800 118.700 -0.144 0.000 2.416 312 N HA 0.089 4.872 4.740 0.072 0.000 0.177 312 N C 1.215 176.691 175.510 -0.056 0.000 1.036 312 N CA 1.200 54.212 53.050 -0.063 0.000 0.901 312 N CB 0.130 38.570 38.487 -0.078 0.000 0.976 312 N HN 0.182 nan 8.380 nan 0.000 0.444 313 G N -0.122 108.566 108.800 -0.187 0.000 2.336 313 G HA2 0.318 4.322 3.960 0.072 0.000 0.300 313 G HA3 0.318 4.322 3.960 0.072 0.000 0.300 313 G C -1.897 172.857 174.900 -0.244 0.000 1.375 313 G CA -0.889 44.139 45.100 -0.120 0.000 0.885 313 G HN -0.007 nan 8.290 nan 0.000 0.599 314 I N 0.386 120.936 120.570 -0.035 0.000 2.406 314 I HA 0.528 4.741 4.170 0.072 0.000 0.290 314 I C -0.553 175.638 176.117 0.124 0.000 0.999 314 I CA -0.862 60.420 61.300 -0.031 0.000 1.124 314 I CB 1.842 39.848 38.000 0.009 0.000 1.289 314 I HN 0.474 nan 8.210 nan 0.000 0.441 315 L N 8.156 129.407 121.223 0.048 0.000 2.317 315 L HA 0.637 5.020 4.340 0.072 0.000 0.281 315 L C -0.966 175.927 176.870 0.039 0.000 1.024 315 L CA -0.017 54.925 54.840 0.169 0.000 0.810 315 L CB 1.251 43.400 42.059 0.151 0.000 1.240 315 L HN 0.428 nan 8.230 nan 0.000 0.427 316 I N 5.291 125.897 120.570 0.059 0.000 2.411 316 I HA 0.340 4.553 4.170 0.072 0.000 0.284 316 I C -1.064 175.067 176.117 0.025 0.000 1.012 316 I CA -0.343 60.968 61.300 0.019 0.000 1.119 316 I CB 1.564 39.570 38.000 0.010 0.000 1.261 316 I HN 0.544 nan 8.210 nan 0.000 0.448 317 C N 6.173 125.491 119.300 0.029 0.000 2.364 317 C HA 0.459 4.962 4.460 0.072 0.000 0.324 317 C C 0.110 175.139 174.990 0.065 0.000 1.234 317 C CA -0.809 58.240 59.018 0.052 0.000 1.417 317 C CB 1.086 28.880 27.740 0.090 0.000 2.101 317 C HN 0.731 nan 8.230 nan 0.000 0.466 318 K N 3.369 123.798 120.400 0.048 0.000 2.448 318 K HA 0.057 4.420 4.320 0.072 0.000 0.278 318 K C 1.160 177.869 176.600 0.183 0.000 1.009 318 K CA 0.687 57.033 56.287 0.099 0.000 0.995 318 K CB 0.594 33.131 32.500 0.062 0.000 0.917 318 K HN 0.803 nan 8.250 nan 0.000 0.481 319 E N 3.306 123.604 120.200 0.163 0.000 2.038 319 E HA -0.283 4.110 4.350 0.072 0.000 0.195 319 E C 0.999 177.679 176.600 0.133 0.000 1.000 319 E CA 2.083 58.570 56.400 0.145 0.000 0.803 319 E CB -0.036 29.752 29.700 0.146 0.000 0.750 319 E HN 0.791 nan 8.360 nan 0.000 0.448 320 E N -0.820 119.463 120.200 0.138 0.000 2.273 320 E HA -0.243 4.150 4.350 0.072 0.000 0.198 320 E C 1.190 177.766 176.600 -0.040 0.000 1.002 320 E CA 1.165 57.584 56.400 0.033 0.000 0.828 320 E CB -0.438 29.256 29.700 -0.010 0.000 0.747 320 E HN 0.491 nan 8.360 nan 0.000 0.491 321 Y N 0.409 120.723 120.300 0.023 0.000 2.466 321 Y HA 0.351 4.944 4.550 0.072 0.000 0.272 321 Y C 2.375 178.289 175.900 0.024 0.000 1.169 321 Y CA 0.096 58.209 58.100 0.022 0.000 1.285 321 Y CB 0.052 38.527 38.460 0.025 0.000 1.078 321 Y HN 0.161 nan 8.280 nan 0.000 0.523 322 A N 0.133 123.032 122.820 0.132 0.000 1.958 322 A HA -0.291 4.072 4.320 0.072 0.000 0.221 322 A C 2.193 179.803 177.584 0.044 0.000 1.178 322 A CA 1.736 53.828 52.037 0.092 0.000 0.642 322 A CB -0.378 18.649 19.000 0.044 0.000 0.816 322 A HN 0.352 nan 8.150 nan 0.000 0.453 323 Q N -0.325 119.483 119.800 0.014 0.000 2.181 323 Q HA -0.157 4.226 4.340 0.072 0.000 0.205 323 Q C 1.455 177.479 176.000 0.040 0.000 0.980 323 Q CA 1.258 57.064 55.803 0.005 0.000 0.862 323 Q CB -0.295 28.440 28.738 -0.005 0.000 0.905 323 Q HN 0.543 nan 8.270 nan 0.000 0.429 324 K N 0.456 120.904 120.400 0.079 0.000 2.525 324 K HA 0.023 4.386 4.320 0.072 0.000 0.192 324 K C 1.932 178.579 176.600 0.078 0.000 1.029 324 K CA 0.092 56.433 56.287 0.090 0.000 1.029 324 K CB -0.109 32.478 32.500 0.144 0.000 0.814 324 K HN 0.064 nan 8.250 nan 0.000 0.503 325 V N 1.061 121.031 119.914 0.093 0.000 2.568 325 V HA -0.251 3.912 4.120 0.072 0.000 0.253 325 V C 2.396 178.537 176.094 0.079 0.000 1.072 325 V CA 1.456 63.824 62.300 0.114 0.000 1.084 325 V CB -0.529 31.411 31.823 0.194 0.000 0.676 325 V HN 0.333 nan 8.190 nan 0.000 0.469 326 R N -0.129 120.409 120.500 0.064 0.000 2.096 326 R HA -0.266 4.117 4.340 0.072 0.000 0.240 326 R C 2.394 178.712 176.300 0.031 0.000 1.139 326 R CA 2.167 58.301 56.100 0.057 0.000 0.952 326 R CB -0.305 30.028 30.300 0.054 0.000 0.854 326 R HN 0.628 nan 8.270 nan 0.000 0.436 327 E N 0.119 120.330 120.200 0.019 0.000 2.265 327 E HA -0.133 4.260 4.350 0.072 0.000 0.196 327 E C 1.785 178.352 176.600 -0.055 0.000 0.996 327 E CA 0.770 57.168 56.400 -0.003 0.000 0.832 327 E CB 0.238 29.943 29.700 0.009 0.000 0.756 327 E HN 0.121 nan 8.360 nan 0.000 0.491 328 V N 0.123 119.980 119.914 -0.096 0.000 2.295 328 V HA -0.244 3.920 4.120 0.072 0.000 0.246 328 V C 2.324 178.238 176.094 -0.299 0.000 1.049 328 V CA 1.405 63.555 62.300 -0.251 0.000 1.024 328 V CB -0.360 31.240 31.823 -0.372 0.000 0.648 328 V HN 0.204 nan 8.190 nan 0.000 0.447 329 V N -0.114 119.702 119.914 -0.164 0.000 2.343 329 V HA -0.220 3.943 4.120 0.072 0.000 0.247 329 V C 2.636 178.779 176.094 0.082 0.000 1.051 329 V CA 1.675 63.984 62.300 0.015 0.000 1.036 329 V CB -0.733 31.175 31.823 0.142 0.000 0.654 329 V HN 0.487 nan 8.190 nan 0.000 0.451 330 K N 0.594 121.011 120.400 0.030 0.000 2.009 330 K HA -0.182 4.181 4.320 0.072 0.000 0.210 330 K C 2.084 178.687 176.600 0.005 0.000 1.049 330 K CA 1.548 57.857 56.287 0.036 0.000 0.929 330 K CB -0.503 32.009 32.500 0.020 0.000 0.714 330 K HN 0.465 nan 8.250 nan 0.000 0.440 331 K N 0.654 121.022 120.400 -0.053 0.000 1.985 331 K HA -0.128 4.235 4.320 0.072 0.000 0.210 331 K C 2.201 178.727 176.600 -0.125 0.000 1.047 331 K CA 1.021 57.259 56.287 -0.083 0.000 0.932 331 K CB -0.440 31.994 32.500 -0.110 0.000 0.716 331 K HN -0.037 nan 8.250 nan 0.000 0.439 332 L N 0.373 121.460 121.223 -0.226 0.000 2.127 332 L HA -0.054 4.329 4.340 0.072 0.000 0.211 332 L C 0.412 176.997 176.870 -0.475 0.000 1.089 332 L CA 1.687 56.286 54.840 -0.401 0.000 0.757 332 L CB -0.106 41.583 42.059 -0.616 0.000 0.899 332 L HN -0.058 nan 8.230 nan 0.000 0.434 333 F N 0.000 119.924 119.950 -0.043 0.000 2.286 333 F HA 0.000 4.571 4.527 0.074 0.000 0.279 333 F CA 0.000 58.001 58.000 0.002 0.000 1.383 333 F CB 0.000 39.017 39.000 0.028 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574