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 3nz6_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNQQKSLTLI VALTTSYGIG RSNSLPWKLK KEISYFKRVT SFVPTFDSFE DATA SEQUENCE SMNVVLMGRK TWESIPLQFR PLKGRINVVI TRNESLDLGN GIHSAKSLDH DATA SEQUENCE ALELLYRTYG SESSVQINRI FVIGGAQLYK AAMDHPKLDR IMATIIYKDI DATA SEQUENCE HCDVFFPLKF RDKEWSSVWK KEKHSDLESW VGTKVPHGKI NEDGFDYEFE DATA SEQUENCE MWTRDL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.187 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 2 N N -0.305 118.252 118.700 -0.239 0.000 2.179 2 N HA -0.017 4.692 4.740 -0.051 0.000 0.315 2 N C 0.195 175.692 175.510 -0.021 0.000 1.141 2 N CA 0.321 53.296 53.050 -0.126 0.000 0.892 2 N CB 0.420 38.939 38.487 0.053 0.000 1.942 2 N HN 0.480 nan 8.380 nan 0.000 0.827 3 Q N 1.582 121.346 119.800 -0.059 0.000 2.360 3 Q HA 0.140 4.449 4.340 -0.051 0.000 0.202 3 Q C 1.825 177.826 176.000 0.002 0.000 0.915 3 Q CA 0.341 56.151 55.803 0.011 0.000 0.943 3 Q CB 0.285 29.026 28.738 0.006 0.000 1.064 3 Q HN 0.526 nan 8.270 nan 0.000 0.511 4 Q N 0.590 120.343 119.800 -0.078 0.000 1.927 4 Q HA -0.139 4.170 4.340 -0.051 0.000 0.210 4 Q C 0.123 176.142 176.000 0.032 0.000 1.001 4 Q CA 1.184 56.954 55.803 -0.055 0.000 0.862 4 Q CB -0.714 27.942 28.738 -0.137 0.000 0.934 4 Q HN 0.125 nan 8.270 nan 0.000 0.420 5 K N 1.469 121.927 120.400 0.096 0.000 2.174 5 K HA 0.344 4.634 4.320 -0.051 0.000 0.275 5 K C -0.228 176.422 176.600 0.083 0.000 1.015 5 K CA -0.292 56.053 56.287 0.098 0.000 0.933 5 K CB 1.371 33.944 32.500 0.121 0.000 1.025 5 K HN 0.054 nan 8.250 nan 0.000 0.463 6 S N 1.908 117.646 115.700 0.063 0.000 2.573 6 S HA 0.111 4.551 4.470 -0.051 0.000 0.277 6 S C 0.182 174.787 174.600 0.009 0.000 1.346 6 S CA -0.447 57.782 58.200 0.048 0.000 1.034 6 S CB 0.218 63.450 63.200 0.053 0.000 0.879 6 S HN 0.298 nan 8.310 nan 0.000 0.528 7 L N 2.099 123.315 121.223 -0.012 0.000 2.343 7 L HA 0.484 4.794 4.340 -0.051 0.000 0.275 7 L C 0.223 177.066 176.870 -0.046 0.000 1.056 7 L CA -0.551 54.256 54.840 -0.056 0.000 0.804 7 L CB 1.363 43.370 42.059 -0.087 0.000 1.203 7 L HN 0.494 nan 8.230 nan 0.000 0.440 8 T N 2.999 117.488 114.554 -0.108 0.000 2.829 8 T HA 0.497 4.817 4.350 -0.051 0.000 0.280 8 T C -0.587 174.167 174.700 0.090 0.000 0.999 8 T CA -0.442 61.613 62.100 -0.075 0.000 0.983 8 T CB 1.930 70.672 68.868 -0.209 0.000 0.968 8 T HN 0.378 nan 8.240 nan 0.000 0.446 9 L N 4.279 125.572 121.223 0.116 0.000 2.309 9 L HA 0.778 5.087 4.340 -0.051 0.000 0.282 9 L C -1.058 175.950 176.870 0.229 0.000 1.036 9 L CA -0.879 54.086 54.840 0.209 0.000 0.806 9 L CB 0.901 43.014 42.059 0.089 0.000 1.220 9 L HN 0.692 nan 8.230 nan 0.000 0.429 10 I N 5.572 126.369 120.570 0.378 0.000 2.498 10 I HA 0.656 4.795 4.170 -0.051 0.000 0.290 10 I C -1.690 174.615 176.117 0.313 0.000 1.032 10 I CA -0.554 60.944 61.300 0.331 0.000 1.073 10 I CB 1.995 40.243 38.000 0.413 0.000 1.251 10 I HN 0.521 nan 8.210 nan 0.000 0.426 11 V N 6.496 126.506 119.914 0.159 0.000 3.120 11 V HA 0.866 4.955 4.120 -0.051 0.000 0.303 11 V C -1.335 174.805 176.094 0.077 0.000 1.238 11 V CA -0.219 62.136 62.300 0.091 0.000 1.008 11 V CB 2.178 33.817 31.823 -0.306 0.000 1.064 11 V HN 0.871 nan 8.190 nan 0.000 0.434 12 A N 6.102 128.992 122.820 0.116 0.000 2.331 12 A HA 0.979 5.269 4.320 -0.051 0.000 0.320 12 A C -1.002 176.611 177.584 0.048 0.000 1.138 12 A CA -0.439 51.616 52.037 0.031 0.000 0.790 12 A CB 1.197 20.243 19.000 0.077 0.000 1.206 12 A HN 1.824 nan 8.150 nan 0.000 0.470 13 L N 0.277 121.391 121.223 -0.182 0.000 2.518 13 L HA 0.877 5.186 4.340 -0.051 0.000 0.257 13 L C -0.132 176.543 176.870 -0.325 0.000 0.980 13 L CA -0.697 54.065 54.840 -0.130 0.000 0.837 13 L CB 1.847 43.819 42.059 -0.146 0.000 1.410 13 L HN 0.700 nan 8.230 nan 0.000 0.410 14 T N -2.650 111.770 114.554 -0.223 0.000 2.816 14 T HA 0.256 4.575 4.350 -0.051 0.000 0.282 14 T C 1.244 175.739 174.700 -0.342 0.000 0.993 14 T CA 0.211 62.140 62.100 -0.285 0.000 0.994 14 T CB 1.077 69.867 68.868 -0.131 0.000 1.025 14 T HN 0.905 nan 8.240 nan 0.000 0.529 15 T N -1.658 112.714 114.554 -0.304 0.000 3.098 15 T HA -0.001 4.318 4.350 -0.051 0.000 0.266 15 T C 1.480 176.037 174.700 -0.238 0.000 1.145 15 T CA 0.595 62.501 62.100 -0.324 0.000 1.092 15 T CB -0.492 68.296 68.868 -0.134 0.000 0.908 15 T HN 0.483 nan 8.240 nan 0.000 0.526 16 S N 0.571 116.233 115.700 -0.064 0.000 2.614 16 S HA 0.320 4.760 4.470 -0.051 0.000 0.230 16 S C -0.328 174.503 174.600 0.386 0.000 0.952 16 S CA -0.763 57.537 58.200 0.168 0.000 0.949 16 S CB -0.680 62.633 63.200 0.188 0.000 0.786 16 S HN 0.625 nan 8.310 nan 0.000 0.478 17 Y N -0.766 119.585 120.300 0.086 0.000 4.729 17 Y HA -0.239 4.281 4.550 -0.050 0.000 0.239 17 Y C 1.051 177.100 175.900 0.248 0.000 1.043 17 Y CA 0.324 58.511 58.100 0.144 0.000 2.045 17 Y CB -2.037 36.535 38.460 0.187 0.000 1.599 17 Y HN 0.387 nan 8.280 nan 0.000 0.655 18 G N 1.132 110.071 108.800 0.231 0.000 2.403 18 G HA2 0.463 4.392 3.960 -0.051 0.000 0.259 18 G HA3 0.463 4.392 3.960 -0.051 0.000 0.259 18 G C 0.906 175.799 174.900 -0.012 0.000 1.244 18 G CA 0.068 45.073 45.100 -0.157 0.000 0.849 18 G HN 0.693 nan 8.290 nan 0.000 0.532 19 I N -0.031 120.476 120.570 -0.105 0.000 4.439 19 I HA 0.537 4.677 4.170 -0.051 0.000 0.331 19 I C 0.611 176.624 176.117 -0.173 0.000 1.345 19 I CA -0.293 61.048 61.300 0.068 0.000 1.193 19 I CB 0.888 39.010 38.000 0.203 0.000 1.221 19 I HN 0.566 nan 8.210 nan 0.000 0.429 20 G N 0.426 109.040 108.800 -0.311 0.000 2.673 20 G HA2 0.534 4.463 3.960 -0.051 0.000 0.292 20 G HA3 0.534 4.463 3.960 -0.051 0.000 0.292 20 G C -0.767 173.936 174.900 -0.329 0.000 1.450 20 G CA -0.470 44.434 45.100 -0.327 0.000 0.837 20 G HN -0.048 nan 8.290 nan 0.000 0.505 21 R N -0.655 119.683 120.500 -0.270 0.000 3.609 21 R HA 0.257 4.567 4.340 -0.051 0.000 0.149 21 R C 0.093 176.322 176.300 -0.118 0.000 0.948 21 R CA 0.231 56.217 56.100 -0.191 0.000 1.014 21 R CB 0.451 30.656 30.300 -0.158 0.000 1.404 21 R HN 0.421 nan 8.270 nan 0.000 0.493 22 S N 1.987 117.619 115.700 -0.113 0.000 2.080 22 S HA 0.200 4.640 4.470 -0.051 0.000 0.162 22 S C -0.224 174.330 174.600 -0.077 0.000 1.618 22 S CA -0.367 57.790 58.200 -0.072 0.000 1.200 22 S CB 0.362 63.533 63.200 -0.048 0.000 1.135 22 S HN 0.375 nan 8.310 nan 0.000 0.455 23 N N 2.123 120.775 118.700 -0.081 0.000 2.693 23 N HA -0.229 4.481 4.740 -0.051 0.000 0.250 23 N C -0.035 175.407 175.510 -0.112 0.000 1.033 23 N CA 1.053 54.052 53.050 -0.084 0.000 0.747 23 N CB -0.505 37.949 38.487 -0.056 0.000 0.964 23 N HN 0.754 nan 8.380 nan 0.000 0.540 24 S N -1.115 114.493 115.700 -0.153 0.000 2.720 24 S HA 0.647 5.086 4.470 -0.051 0.000 0.287 24 S C -0.385 174.023 174.600 -0.319 0.000 1.168 24 S CA -0.990 57.091 58.200 -0.199 0.000 0.832 24 S CB 1.762 64.861 63.200 -0.168 0.000 1.166 24 S HN 0.137 nan 8.310 nan 0.000 0.493 25 L N 1.712 122.684 121.223 -0.419 0.000 2.290 25 L HA 0.397 4.706 4.340 -0.051 0.000 0.284 25 L C -1.722 174.651 176.870 -0.828 0.000 1.078 25 L CA -2.079 52.294 54.840 -0.779 0.000 0.815 25 L CB 1.102 42.692 42.059 -0.782 0.000 1.162 25 L HN 0.612 nan 8.230 nan 0.000 0.435 26 P HA -0.047 nan 4.420 nan 0.000 0.239 26 P C -1.045 176.124 177.300 -0.217 0.000 1.184 26 P CA 0.568 63.349 63.100 -0.532 0.000 0.760 26 P CB -0.109 31.360 31.700 -0.386 0.000 0.884 27 W N -0.536 120.765 121.300 0.001 0.000 3.040 27 W HA 0.629 5.257 4.660 -0.053 0.000 0.344 27 W C -0.910 175.657 176.519 0.079 0.000 1.201 27 W CA -1.210 56.201 57.345 0.110 0.000 1.119 27 W CB 0.712 30.294 29.460 0.205 0.000 1.478 27 W HN -0.428 nan 8.180 nan 0.000 0.586 28 K N 1.677 122.317 120.400 0.399 0.000 2.604 28 K HA 0.574 4.863 4.320 -0.051 0.000 0.247 28 K C -1.957 174.781 176.600 0.229 0.000 0.956 28 K CA -0.607 55.818 56.287 0.230 0.000 0.896 28 K CB 1.381 33.955 32.500 0.122 0.000 1.131 28 K HN 0.583 nan 8.250 nan 0.000 0.440 29 L N 4.380 125.738 121.223 0.224 0.000 2.470 29 L HA 0.333 4.643 4.340 -0.051 0.000 0.253 29 L C 1.182 178.118 176.870 0.110 0.000 1.163 29 L CA -0.136 54.789 54.840 0.140 0.000 0.932 29 L CB 1.278 43.365 42.059 0.048 0.000 1.213 29 L HN 0.696 nan 8.230 nan 0.000 0.485 30 K N 0.326 120.782 120.400 0.094 0.000 2.059 30 K HA -0.252 4.037 4.320 -0.051 0.000 0.212 30 K C 1.466 178.136 176.600 0.116 0.000 1.050 30 K CA 1.690 58.025 56.287 0.079 0.000 0.927 30 K CB 0.297 32.835 32.500 0.064 0.000 0.714 30 K HN 0.200 nan 8.250 nan 0.000 0.447 31 K N 0.914 121.411 120.400 0.162 0.000 2.057 31 K HA -0.128 4.162 4.320 -0.051 0.000 0.207 31 K C 1.973 178.765 176.600 0.321 0.000 1.049 31 K CA 1.180 57.609 56.287 0.237 0.000 0.931 31 K CB -0.241 32.429 32.500 0.283 0.000 0.714 31 K HN 0.102 nan 8.250 nan 0.000 0.440 32 E N 0.628 120.987 120.200 0.266 0.000 2.038 32 E HA -0.177 4.143 4.350 -0.051 0.000 0.195 32 E C 2.043 178.815 176.600 0.287 0.000 1.000 32 E CA 1.328 57.862 56.400 0.223 0.000 0.803 32 E CB -0.265 29.305 29.700 -0.218 0.000 0.750 32 E HN 0.266 nan 8.360 nan 0.000 0.448 33 I N 0.960 121.644 120.570 0.190 0.000 2.248 33 I HA -0.325 3.814 4.170 -0.051 0.000 0.248 33 I C 2.713 178.964 176.117 0.224 0.000 1.107 33 I CA 1.622 63.034 61.300 0.187 0.000 1.373 33 I CB -0.292 37.744 38.000 0.059 0.000 1.055 33 I HN 0.114 nan 8.210 nan 0.000 0.418 34 S N -0.201 115.609 115.700 0.183 0.000 2.383 34 S HA -0.276 4.163 4.470 -0.051 0.000 0.227 34 S C 2.194 176.880 174.600 0.144 0.000 1.026 34 S CA 1.121 59.404 58.200 0.138 0.000 0.981 34 S CB -0.550 62.723 63.200 0.121 0.000 0.818 34 S HN 0.555 nan 8.310 nan 0.000 0.472 35 Y N 1.242 121.574 120.300 0.055 0.000 2.163 35 Y HA -0.049 4.471 4.550 -0.050 0.000 0.288 35 Y C 1.929 177.789 175.900 -0.066 0.000 1.136 35 Y CA 1.770 59.816 58.100 -0.091 0.000 1.147 35 Y CB -0.916 37.386 38.460 -0.264 0.000 0.987 35 Y HN 0.370 nan 8.280 nan 0.000 0.509 36 F N 1.548 121.500 119.950 0.003 0.000 2.091 36 F HA -0.265 4.240 4.527 -0.037 0.000 0.299 36 F C 2.464 178.141 175.800 -0.206 0.000 1.103 36 F CA 2.583 60.516 58.000 -0.112 0.000 1.228 36 F CB -0.680 38.327 39.000 0.013 0.000 0.984 36 F HN 0.076 nan 8.300 nan 0.000 0.477 37 K N 0.350 120.593 120.400 -0.262 0.000 2.026 37 K HA -0.230 4.060 4.320 -0.051 0.000 0.208 37 K C 2.588 178.971 176.600 -0.363 0.000 1.048 37 K CA 1.455 57.529 56.287 -0.356 0.000 0.929 37 K CB -0.433 32.016 32.500 -0.085 0.000 0.713 37 K HN 0.249 nan 8.250 nan 0.000 0.439 38 R N 0.855 121.194 120.500 -0.268 0.000 2.081 38 R HA -0.105 4.204 4.340 -0.051 0.000 0.235 38 R C 1.980 178.085 176.300 -0.326 0.000 1.131 38 R CA 1.697 57.657 56.100 -0.233 0.000 0.960 38 R CB -0.486 29.717 30.300 -0.161 0.000 0.856 38 R HN 0.162 nan 8.270 nan 0.000 0.436 39 V N 0.599 120.188 119.914 -0.542 0.000 2.261 39 V HA -0.197 3.892 4.120 -0.051 0.000 0.246 39 V C 2.410 178.155 176.094 -0.582 0.000 1.047 39 V CA 2.315 64.296 62.300 -0.533 0.000 1.015 39 V CB -0.778 30.631 31.823 -0.691 0.000 0.642 39 V HN 0.422 nan 8.190 nan 0.000 0.446 40 T N -0.594 113.407 114.554 -0.922 0.000 2.929 40 T HA -0.134 4.185 4.350 -0.051 0.000 0.271 40 T C 1.938 176.318 174.700 -0.534 0.000 1.085 40 T CA 1.833 63.238 62.100 -1.158 0.000 1.125 40 T CB -0.122 67.914 68.868 -1.386 0.000 0.874 40 T HN 0.522 nan 8.240 nan 0.000 0.494 41 S N -0.147 115.347 115.700 -0.343 0.000 2.497 41 S HA 0.288 4.728 4.470 -0.051 0.000 0.218 41 S C 0.324 174.877 174.600 -0.079 0.000 1.023 41 S CA -0.583 57.514 58.200 -0.172 0.000 0.913 41 S CB 0.010 63.116 63.200 -0.156 0.000 0.800 41 S HN 0.539 nan 8.310 nan 0.000 0.505 42 F N 3.445 123.282 119.950 -0.189 0.000 2.578 42 F HA 0.365 4.863 4.527 -0.048 0.000 0.376 42 F C -0.526 175.202 175.800 -0.121 0.000 1.085 42 F CA -0.029 57.879 58.000 -0.153 0.000 1.260 42 F CB 0.445 39.336 39.000 -0.182 0.000 1.095 42 F HN -0.202 nan 8.300 nan 0.000 0.573 43 V N 7.885 127.211 119.914 -0.980 0.000 2.577 43 V HA 0.323 4.412 4.120 -0.051 0.000 0.303 43 V C -2.186 173.262 176.094 -1.076 0.000 1.042 43 V CA -1.941 59.867 62.300 -0.819 0.000 0.872 43 V CB 1.846 33.448 31.823 -0.369 0.000 0.998 43 V HN 0.662 nan 8.190 nan 0.000 0.423 44 P HA 0.046 nan 4.420 nan 0.000 0.265 44 P C 1.294 178.480 177.300 -0.191 0.000 1.187 44 P CA 0.365 63.193 63.100 -0.453 0.000 0.766 44 P CB 0.536 32.158 31.700 -0.130 0.000 0.820 45 T N 0.356 114.871 114.554 -0.065 0.000 2.649 45 T HA -0.324 3.995 4.350 -0.051 0.000 0.268 45 T C 1.569 176.387 174.700 0.198 0.000 1.036 45 T CA 1.511 63.632 62.100 0.035 0.000 1.157 45 T CB -1.425 67.498 68.868 0.093 0.000 0.861 45 T HN 0.281 nan 8.240 nan 0.000 0.445 46 F N 2.632 122.646 119.950 0.106 0.000 2.216 46 F HA -0.013 4.479 4.527 -0.058 0.000 0.300 46 F C 1.854 177.743 175.800 0.147 0.000 1.085 46 F CA 1.673 59.752 58.000 0.132 0.000 1.326 46 F CB -0.178 38.833 39.000 0.018 0.000 1.027 46 F HN 0.199 nan 8.300 nan 0.000 0.497 47 D N -1.025 119.483 120.400 0.180 0.000 2.333 47 D HA -0.056 4.554 4.640 -0.051 0.000 0.208 47 D C 2.251 178.583 176.300 0.054 0.000 0.984 47 D CA 1.113 55.163 54.000 0.083 0.000 0.873 47 D CB -0.304 40.515 40.800 0.032 0.000 0.935 47 D HN 0.357 nan 8.370 nan 0.000 0.521 48 S N -0.008 115.710 115.700 0.030 0.000 2.595 48 S HA -0.079 4.360 4.470 -0.051 0.000 0.235 48 S C 1.695 176.209 174.600 -0.143 0.000 0.974 48 S CA 0.081 58.220 58.200 -0.102 0.000 0.942 48 S CB -0.590 62.489 63.200 -0.202 0.000 0.766 48 S HN 0.045 nan 8.310 nan 0.000 0.536 49 F N 3.008 122.864 119.950 -0.157 0.000 2.084 49 F HA 0.008 4.506 4.527 -0.048 0.000 0.296 49 F C 2.814 178.553 175.800 -0.103 0.000 1.111 49 F CA 1.458 59.374 58.000 -0.141 0.000 1.224 49 F CB -0.201 38.683 39.000 -0.194 0.000 0.991 49 F HN 0.358 nan 8.300 nan 0.000 0.471 50 E N -1.224 119.043 120.200 0.111 0.000 2.364 50 E HA 0.154 4.473 4.350 -0.051 0.000 0.203 50 E C 0.397 177.003 176.600 0.011 0.000 0.888 50 E CA 0.253 56.682 56.400 0.049 0.000 0.989 50 E CB -0.454 29.271 29.700 0.043 0.000 0.985 50 E HN 0.108 nan 8.360 nan 0.000 0.499 51 S N 1.306 117.002 115.700 -0.007 0.000 2.545 51 S HA 0.461 4.900 4.470 -0.051 0.000 0.275 51 S C 0.032 174.588 174.600 -0.074 0.000 1.299 51 S CA -0.209 57.968 58.200 -0.038 0.000 1.048 51 S CB 0.773 63.950 63.200 -0.039 0.000 0.938 51 S HN 0.165 nan 8.310 nan 0.000 0.496 52 M N 2.988 122.534 119.600 -0.090 0.000 2.535 52 M HA 0.383 4.832 4.480 -0.051 0.000 0.314 52 M C -0.526 175.720 176.300 -0.091 0.000 1.153 52 M CA -0.870 54.368 55.300 -0.104 0.000 0.924 52 M CB 1.536 34.057 32.600 -0.131 0.000 1.710 52 M HN 0.514 nan 8.290 nan 0.000 0.451 53 N N 0.819 119.489 118.700 -0.049 0.000 2.445 53 N HA 0.432 5.142 4.740 -0.051 0.000 0.264 53 N C -1.113 174.406 175.510 0.014 0.000 1.227 53 N CA -0.292 52.773 53.050 0.025 0.000 0.963 53 N CB 1.124 39.709 38.487 0.163 0.000 1.188 53 N HN 0.296 nan 8.380 nan 0.000 0.491 54 V N 0.919 120.873 119.914 0.066 0.000 2.513 54 V HA 0.382 4.472 4.120 -0.051 0.000 0.299 54 V C -0.058 176.137 176.094 0.168 0.000 1.035 54 V CA -0.856 61.473 62.300 0.048 0.000 0.889 54 V CB 1.645 33.454 31.823 -0.023 0.000 0.988 54 V HN 0.470 nan 8.190 nan 0.000 0.440 55 V N 4.072 124.069 119.914 0.138 0.000 2.409 55 V HA 0.666 4.755 4.120 -0.051 0.000 0.291 55 V C -0.647 175.536 176.094 0.149 0.000 1.020 55 V CA -0.650 61.764 62.300 0.189 0.000 0.848 55 V CB 1.366 33.296 31.823 0.178 0.000 0.990 55 V HN 0.638 nan 8.190 nan 0.000 0.430 56 L N 6.723 128.033 121.223 0.145 0.000 2.307 56 L HA 0.799 5.108 4.340 -0.051 0.000 0.284 56 L C -0.034 176.888 176.870 0.087 0.000 1.023 56 L CA -0.501 54.389 54.840 0.085 0.000 0.810 56 L CB 1.701 43.789 42.059 0.048 0.000 1.231 56 L HN 0.905 nan 8.230 nan 0.000 0.423 57 M N 1.352 120.990 119.600 0.063 0.000 2.470 57 M HA 0.667 5.116 4.480 -0.051 0.000 0.285 57 M C -0.281 176.031 176.300 0.020 0.000 1.213 57 M CA -0.593 54.735 55.300 0.048 0.000 0.901 57 M CB 1.986 34.665 32.600 0.132 0.000 1.718 57 M HN 0.464 nan 8.290 nan 0.000 0.469 58 G N 1.495 110.281 108.800 -0.023 0.000 2.664 58 G HA2 0.172 4.101 3.960 -0.051 0.000 0.242 58 G HA3 0.172 4.101 3.960 -0.051 0.000 0.242 58 G C 0.376 175.304 174.900 0.047 0.000 1.225 58 G CA -0.470 44.621 45.100 -0.015 0.000 0.849 58 G HN 0.930 nan 8.290 nan 0.000 0.581 59 R N 0.287 120.810 120.500 0.040 0.000 2.075 59 R HA -0.056 4.253 4.340 -0.051 0.000 0.232 59 R C 2.334 178.710 176.300 0.126 0.000 1.126 59 R CA 1.202 57.353 56.100 0.085 0.000 0.963 59 R CB -0.202 30.121 30.300 0.038 0.000 0.858 59 R HN 0.529 nan 8.270 nan 0.000 0.435 60 K N -0.465 119.971 120.400 0.060 0.000 2.097 60 K HA -0.064 4.225 4.320 -0.051 0.000 0.206 60 K C 1.963 178.584 176.600 0.035 0.000 1.049 60 K CA 1.626 57.937 56.287 0.040 0.000 0.933 60 K CB -0.244 32.258 32.500 0.004 0.000 0.717 60 K HN 0.202 nan 8.250 nan 0.000 0.442 61 T N 1.056 115.631 114.554 0.035 0.000 2.788 61 T HA -0.170 4.149 4.350 -0.051 0.000 0.268 61 T C 1.291 176.045 174.700 0.091 0.000 1.044 61 T CA 0.915 63.030 62.100 0.025 0.000 1.139 61 T CB -0.232 68.635 68.868 -0.001 0.000 0.867 61 T HN 0.460 nan 8.240 nan 0.000 0.454 62 W N 2.237 123.523 121.300 -0.023 0.000 2.355 62 W HA -0.143 4.485 4.660 -0.054 0.000 0.309 62 W C 1.743 178.261 176.519 -0.002 0.000 1.206 62 W CA 1.332 58.676 57.345 -0.002 0.000 1.284 62 W CB -0.136 29.325 29.460 0.003 0.000 1.145 62 W HN 0.399 nan 8.180 nan 0.000 0.502 63 E N 0.043 120.260 120.200 0.028 0.000 2.150 63 E HA -0.197 4.123 4.350 -0.051 0.000 0.193 63 E C 2.161 178.685 176.600 -0.127 0.000 0.985 63 E CA 1.633 57.987 56.400 -0.076 0.000 0.814 63 E CB -0.404 29.316 29.700 0.034 0.000 0.752 63 E HN 0.150 nan 8.360 nan 0.000 0.466 64 S N 0.376 116.022 115.700 -0.092 0.000 2.603 64 S HA 0.055 4.495 4.470 -0.051 0.000 0.220 64 S C 0.704 175.236 174.600 -0.113 0.000 0.967 64 S CA -0.229 57.915 58.200 -0.094 0.000 0.920 64 S CB -0.220 62.930 63.200 -0.083 0.000 0.773 64 S HN 0.043 nan 8.310 nan 0.000 0.529 65 I N 2.679 123.155 120.570 -0.157 0.000 2.331 65 I HA 0.365 4.504 4.170 -0.051 0.000 0.292 65 I C -2.437 173.617 176.117 -0.105 0.000 0.998 65 I CA -2.825 58.398 61.300 -0.127 0.000 1.267 65 I CB 1.327 39.230 38.000 -0.161 0.000 1.386 65 I HN -0.014 nan 8.210 nan 0.000 0.476 66 P HA -0.043 nan 4.420 nan 0.000 0.264 66 P C 0.980 178.223 177.300 -0.095 0.000 1.183 66 P CA 0.147 63.266 63.100 0.031 0.000 0.763 66 P CB 0.660 32.503 31.700 0.239 0.000 0.807 67 L N 3.361 124.484 121.223 -0.168 0.000 2.081 67 L HA -0.285 4.025 4.340 -0.051 0.000 0.212 67 L C 2.186 178.907 176.870 -0.248 0.000 1.080 67 L CA 1.954 56.669 54.840 -0.210 0.000 0.754 67 L CB -0.349 41.615 42.059 -0.158 0.000 0.893 67 L HN 0.531 nan 8.230 nan 0.000 0.433 68 Q N -1.815 117.763 119.800 -0.370 0.000 2.364 68 Q HA -0.178 4.131 4.340 -0.051 0.000 0.207 68 Q C 1.322 176.984 176.000 -0.564 0.000 0.970 68 Q CA 1.476 56.964 55.803 -0.525 0.000 0.888 68 Q CB -0.305 28.014 28.738 -0.699 0.000 0.951 68 Q HN 0.397 nan 8.270 nan 0.000 0.469 69 F N 0.548 120.445 119.950 -0.087 0.000 2.695 69 F HA 0.344 4.842 4.527 -0.048 0.000 0.303 69 F C 0.525 176.271 175.800 -0.091 0.000 1.091 69 F CA -0.427 57.532 58.000 -0.067 0.000 1.300 69 F CB 0.396 39.365 39.000 -0.051 0.000 1.071 69 F HN -0.132 nan 8.300 nan 0.000 0.578 70 R N 1.917 122.379 120.500 -0.064 0.000 2.407 70 R HA 0.347 4.656 4.340 -0.051 0.000 0.303 70 R C -2.220 174.086 176.300 0.009 0.000 0.981 70 R CA -1.668 54.332 56.100 -0.167 0.000 0.905 70 R CB 0.746 30.691 30.300 -0.591 0.000 1.099 70 R HN -0.083 nan 8.270 nan 0.000 0.459 71 P HA 0.093 nan 4.420 nan 0.000 0.274 71 P C -0.472 176.941 177.300 0.189 0.000 1.246 71 P CA -0.396 62.886 63.100 0.303 0.000 0.795 71 P CB 0.724 32.622 31.700 0.331 0.000 1.006 72 L N 1.138 122.492 121.223 0.218 0.000 2.477 72 L HA 0.105 4.415 4.340 -0.051 0.000 0.272 72 L C 1.184 178.122 176.870 0.113 0.000 1.157 72 L CA 0.055 54.992 54.840 0.162 0.000 0.889 72 L CB -0.498 41.671 42.059 0.182 0.000 1.158 72 L HN 0.279 nan 8.230 nan 0.000 0.473 73 K N 2.450 122.903 120.400 0.089 0.000 2.401 73 K HA 0.218 4.507 4.320 -0.051 0.000 0.278 73 K C 1.071 177.684 176.600 0.022 0.000 1.018 73 K CA 0.759 57.080 56.287 0.058 0.000 0.981 73 K CB 0.627 33.161 32.500 0.058 0.000 0.933 73 K HN 0.866 nan 8.250 nan 0.000 0.477 74 G N 2.590 111.397 108.800 0.011 0.000 2.159 74 G HA2 -0.298 3.631 3.960 -0.051 0.000 0.256 74 G HA3 -0.298 3.631 3.960 -0.051 0.000 0.256 74 G C -0.224 174.656 174.900 -0.033 0.000 0.977 74 G CA 0.034 45.122 45.100 -0.019 0.000 0.652 74 G HN 0.568 nan 8.290 nan 0.000 0.531 75 R N -0.909 119.584 120.500 -0.011 0.000 2.673 75 R HA 0.630 4.939 4.340 -0.051 0.000 0.281 75 R C -0.030 176.280 176.300 0.016 0.000 0.991 75 R CA -0.998 55.094 56.100 -0.012 0.000 0.896 75 R CB 1.572 31.865 30.300 -0.013 0.000 1.201 75 R HN 0.169 nan 8.270 nan 0.000 0.457 76 I N 2.469 123.029 120.570 -0.017 0.000 2.436 76 I HA 0.054 4.194 4.170 -0.051 0.000 0.289 76 I C 0.083 176.246 176.117 0.077 0.000 1.083 76 I CA 0.280 61.585 61.300 0.009 0.000 1.372 76 I CB 0.265 38.180 38.000 -0.141 0.000 1.408 76 I HN 0.365 nan 8.210 nan 0.000 0.516 77 N N 5.957 124.737 118.700 0.134 0.000 2.456 77 N HA 0.494 5.204 4.740 -0.051 0.000 0.288 77 N C -1.099 174.475 175.510 0.106 0.000 1.059 77 N CA -0.472 52.659 53.050 0.135 0.000 0.946 77 N CB 2.469 41.069 38.487 0.188 0.000 1.150 77 N HN 0.199 nan 8.380 nan 0.000 0.479 78 V N 2.289 122.236 119.914 0.054 0.000 2.623 78 V HA 0.273 4.363 4.120 -0.051 0.000 0.304 78 V C -0.119 175.943 176.094 -0.055 0.000 1.054 78 V CA -0.841 61.462 62.300 0.006 0.000 0.882 78 V CB 2.011 33.832 31.823 -0.004 0.000 1.002 78 V HN 0.306 nan 8.190 nan 0.000 0.424 79 V N 5.605 125.425 119.914 -0.157 0.000 2.394 79 V HA 0.440 4.529 4.120 -0.051 0.000 0.282 79 V C -0.031 176.001 176.094 -0.104 0.000 1.031 79 V CA -0.544 61.653 62.300 -0.172 0.000 0.881 79 V CB 1.571 33.147 31.823 -0.411 0.000 0.982 79 V HN 0.593 nan 8.190 nan 0.000 0.451 80 I N 4.469 125.007 120.570 -0.054 0.000 2.352 80 I HA 0.488 4.628 4.170 -0.051 0.000 0.290 80 I C 0.346 176.439 176.117 -0.040 0.000 1.036 80 I CA 0.486 61.764 61.300 -0.037 0.000 1.336 80 I CB 0.715 38.706 38.000 -0.015 0.000 1.407 80 I HN 0.753 nan 8.210 nan 0.000 0.497 81 T N 5.507 120.033 114.554 -0.047 0.000 3.291 81 T HA 0.355 4.675 4.350 -0.051 0.000 0.344 81 T C 0.779 175.448 174.700 -0.052 0.000 1.293 81 T CA -0.562 61.511 62.100 -0.044 0.000 1.108 81 T CB 1.093 69.931 68.868 -0.051 0.000 1.231 81 T HN 0.577 nan 8.240 nan 0.000 0.474 82 R N 2.282 122.756 120.500 -0.044 0.000 2.096 82 R HA 0.064 4.374 4.340 -0.051 0.000 0.235 82 R C 1.137 177.405 176.300 -0.053 0.000 1.127 82 R CA 0.884 56.953 56.100 -0.053 0.000 0.968 82 R CB -0.518 29.759 30.300 -0.038 0.000 0.861 82 R HN 0.652 nan 8.270 nan 0.000 0.440 83 N N 1.138 119.813 118.700 -0.040 0.000 2.206 83 N HA -0.165 4.544 4.740 -0.051 0.000 0.226 83 N C -0.533 174.949 175.510 -0.047 0.000 1.272 83 N CA 0.654 53.681 53.050 -0.037 0.000 0.863 83 N CB 0.412 38.882 38.487 -0.028 0.000 1.092 83 N HN -0.033 nan 8.380 nan 0.000 0.440 84 E N 0.535 120.711 120.200 -0.040 0.000 2.969 84 E HA 0.280 4.599 4.350 -0.051 0.000 0.213 84 E C -0.941 175.636 176.600 -0.038 0.000 1.107 84 E CA -0.342 56.031 56.400 -0.044 0.000 1.007 84 E CB -0.075 29.602 29.700 -0.039 0.000 1.326 84 E HN 0.481 nan 8.360 nan 0.000 0.432 85 S N 2.122 117.795 115.700 -0.045 0.000 2.550 85 S HA -0.019 4.420 4.470 -0.051 0.000 0.285 85 S C 1.034 175.614 174.600 -0.034 0.000 1.326 85 S CA 0.581 58.756 58.200 -0.042 0.000 1.037 85 S CB 0.374 63.536 63.200 -0.064 0.000 0.838 85 S HN 0.774 nan 8.310 nan 0.000 0.519 86 L N 2.340 123.549 121.223 -0.023 0.000 4.894 86 L HA -0.345 3.964 4.340 -0.051 0.000 0.391 86 L C 1.038 177.901 176.870 -0.011 0.000 0.780 86 L CA 2.684 57.516 54.840 -0.013 0.000 2.289 86 L CB -1.807 40.247 42.059 -0.009 0.000 1.102 86 L HN 0.758 nan 8.230 nan 0.000 0.635 87 D N -0.173 120.204 120.400 -0.037 0.000 4.671 87 D HA -0.204 4.406 4.640 -0.051 0.000 0.191 87 D C 0.928 177.242 176.300 0.024 0.000 1.436 87 D CA 1.989 55.958 54.000 -0.052 0.000 0.914 87 D CB -0.109 40.617 40.800 -0.123 0.000 0.849 87 D HN 0.538 nan 8.370 nan 0.000 0.591 88 L N -1.742 119.493 121.223 0.020 0.000 1.765 88 L HA -0.049 4.260 4.340 -0.051 0.000 0.613 88 L C 0.047 176.928 176.870 0.018 0.000 1.001 88 L CA 0.617 55.480 54.840 0.038 0.000 1.298 88 L CB -1.409 40.701 42.059 0.085 0.000 2.104 88 L HN 0.132 nan 8.230 nan 0.000 1.040 89 G N 4.790 113.591 108.800 0.002 0.000 2.415 89 G HA2 0.569 4.499 3.960 -0.051 0.000 0.269 89 G HA3 0.569 4.499 3.960 -0.051 0.000 0.269 89 G C 0.748 175.637 174.900 -0.018 0.000 1.209 89 G CA 0.492 45.582 45.100 -0.017 0.000 0.835 89 G HN 1.462 nan 8.290 nan 0.000 0.534 90 N N 0.356 119.043 118.700 -0.021 0.000 3.214 90 N HA -0.121 4.589 4.740 -0.051 0.000 0.125 90 N C 1.026 176.520 175.510 -0.028 0.000 1.282 90 N CA 0.802 53.847 53.050 -0.009 0.000 3.141 90 N CB -0.969 37.531 38.487 0.023 0.000 1.305 90 N HN 2.015 nan 8.380 nan 0.000 0.952 91 G N 0.729 109.492 108.800 -0.063 0.000 2.143 91 G HA2 -0.224 3.705 3.960 -0.051 0.000 0.248 91 G HA3 -0.224 3.705 3.960 -0.051 0.000 0.248 91 G C -0.346 174.456 174.900 -0.163 0.000 0.991 91 G CA 0.548 45.584 45.100 -0.105 0.000 0.689 91 G HN 0.375 nan 8.290 nan 0.000 0.522 92 I N 2.248 122.724 120.570 -0.157 0.000 2.307 92 I HA 0.313 4.452 4.170 -0.051 0.000 0.289 92 I C 0.894 176.883 176.117 -0.213 0.000 1.021 92 I CA -1.626 59.545 61.300 -0.216 0.000 1.224 92 I CB 0.292 38.114 38.000 -0.298 0.000 1.376 92 I HN 0.110 nan 8.210 nan 0.000 0.470 93 H N 3.626 122.632 119.070 -0.107 0.000 3.073 93 H HA 0.049 4.574 4.556 -0.052 0.000 0.340 93 H C 0.471 175.709 175.328 -0.151 0.000 1.054 93 H CA 0.504 56.499 56.048 -0.088 0.000 1.372 93 H CB 0.786 30.532 29.762 -0.026 0.000 1.314 93 H HN 0.546 nan 8.280 nan 0.000 0.603 94 S N 0.829 116.547 115.700 0.031 0.000 2.540 94 S HA 0.732 5.172 4.470 -0.051 0.000 0.275 94 S C -1.313 173.268 174.600 -0.033 0.000 1.123 94 S CA -0.069 58.098 58.200 -0.056 0.000 0.907 94 S CB 1.605 64.755 63.200 -0.084 0.000 1.081 94 S HN 0.950 nan 8.310 nan 0.000 0.476 95 A N 2.947 125.740 122.820 -0.045 0.000 2.612 95 A HA 0.668 4.957 4.320 -0.051 0.000 0.293 95 A C 0.003 177.557 177.584 -0.050 0.000 1.075 95 A CA -0.672 51.346 52.037 -0.032 0.000 0.680 95 A CB 1.151 20.159 19.000 0.013 0.000 1.279 95 A HN 0.940 nan 8.150 nan 0.000 0.411 96 K N -0.066 120.273 120.400 -0.101 0.000 2.404 96 K HA 0.302 4.591 4.320 -0.051 0.000 0.194 96 K C 0.356 176.930 176.600 -0.043 0.000 1.023 96 K CA 0.906 57.121 56.287 -0.120 0.000 1.094 96 K CB 0.068 32.436 32.500 -0.220 0.000 0.841 96 K HN 1.082 nan 8.250 nan 0.000 0.523 97 S N -0.776 114.959 115.700 0.058 0.000 2.611 97 S HA 0.176 4.615 4.470 -0.051 0.000 0.268 97 S C 0.287 174.963 174.600 0.126 0.000 1.156 97 S CA -0.971 57.307 58.200 0.130 0.000 0.817 97 S CB 0.961 64.325 63.200 0.273 0.000 1.122 97 S HN 0.005 nan 8.310 nan 0.000 0.466 98 L N 1.437 122.722 121.223 0.102 0.000 2.012 98 L HA 0.006 4.316 4.340 -0.051 0.000 0.210 98 L C 1.948 178.865 176.870 0.079 0.000 1.073 98 L CA 2.263 57.145 54.840 0.070 0.000 0.748 98 L CB -0.931 41.178 42.059 0.083 0.000 0.891 98 L HN 0.854 nan 8.230 nan 0.000 0.431 99 D N -1.961 118.514 120.400 0.125 0.000 2.183 99 D HA -0.163 4.446 4.640 -0.051 0.000 0.203 99 D C 1.974 178.261 176.300 -0.021 0.000 0.969 99 D CA 0.969 55.012 54.000 0.071 0.000 0.842 99 D CB -0.082 40.747 40.800 0.048 0.000 0.957 99 D HN 0.543 nan 8.370 nan 0.000 0.484 100 H N 0.585 119.672 119.070 0.028 0.000 2.423 100 H HA 0.042 4.567 4.556 -0.051 0.000 0.297 100 H C 2.103 177.415 175.328 -0.028 0.000 1.075 100 H CA 1.030 57.081 56.048 0.005 0.000 1.342 100 H CB 0.209 29.971 29.762 0.001 0.000 1.395 100 H HN 0.078 nan 8.280 nan 0.000 0.530 101 A N 1.236 124.103 122.820 0.079 0.000 1.902 101 A HA -0.128 4.162 4.320 -0.051 0.000 0.217 101 A C 2.624 180.140 177.584 -0.114 0.000 1.181 101 A CA 1.065 53.087 52.037 -0.026 0.000 0.623 101 A CB -0.797 18.183 19.000 -0.033 0.000 0.818 101 A HN 0.245 nan 8.150 nan 0.000 0.443 102 L N -0.871 120.283 121.223 -0.116 0.000 2.027 102 L HA -0.154 4.155 4.340 -0.051 0.000 0.206 102 L C 2.721 179.418 176.870 -0.289 0.000 1.074 102 L CA 1.501 56.178 54.840 -0.273 0.000 0.745 102 L CB -0.564 41.448 42.059 -0.079 0.000 0.898 102 L HN 0.420 nan 8.230 nan 0.000 0.433 103 E N 0.865 121.044 120.200 -0.034 0.000 2.058 103 E HA -0.272 4.048 4.350 -0.051 0.000 0.194 103 E C 2.208 178.809 176.600 0.001 0.000 0.997 103 E CA 1.645 58.080 56.400 0.057 0.000 0.801 103 E CB -0.216 29.500 29.700 0.027 0.000 0.746 103 E HN 0.315 nan 8.360 nan 0.000 0.450 104 L N 0.835 122.028 121.223 -0.050 0.000 2.042 104 L HA -0.170 4.140 4.340 -0.051 0.000 0.210 104 L C 2.404 179.185 176.870 -0.147 0.000 1.076 104 L CA 1.530 56.319 54.840 -0.085 0.000 0.749 104 L CB -0.534 41.469 42.059 -0.093 0.000 0.893 104 L HN 0.148 nan 8.230 nan 0.000 0.432 105 L N -2.051 119.042 121.223 -0.218 0.000 2.109 105 L HA -0.186 4.124 4.340 -0.051 0.000 0.207 105 L C 2.378 179.217 176.870 -0.052 0.000 1.086 105 L CA 0.831 55.580 54.840 -0.152 0.000 0.760 105 L CB -0.647 41.220 42.059 -0.320 0.000 0.910 105 L HN 0.248 nan 8.230 nan 0.000 0.437 106 Y N -0.319 120.008 120.300 0.045 0.000 2.184 106 Y HA -0.151 4.367 4.550 -0.052 0.000 0.290 106 Y C 2.788 178.691 175.900 0.005 0.000 1.129 106 Y CA 0.780 58.902 58.100 0.037 0.000 1.144 106 Y CB -0.679 37.793 38.460 0.020 0.000 0.995 106 Y HN -0.003 nan 8.280 nan 0.000 0.513 107 R N -0.378 120.198 120.500 0.126 0.000 2.083 107 R HA -0.154 4.156 4.340 -0.051 0.000 0.237 107 R C 2.041 178.311 176.300 -0.050 0.000 1.137 107 R CA 2.239 58.358 56.100 0.032 0.000 0.951 107 R CB -0.364 29.939 30.300 0.005 0.000 0.851 107 R HN 0.290 nan 8.270 nan 0.000 0.434 108 T N -1.077 113.388 114.554 -0.150 0.000 2.851 108 T HA -0.081 4.238 4.350 -0.051 0.000 0.262 108 T C 0.116 174.504 174.700 -0.519 0.000 1.043 108 T CA 1.079 62.943 62.100 -0.394 0.000 1.140 108 T CB -0.034 68.470 68.868 -0.606 0.000 0.872 108 T HN 0.193 nan 8.240 nan 0.000 0.446 109 Y N 1.685 121.999 120.300 0.023 0.000 2.723 109 Y HA 0.590 5.113 4.550 -0.045 0.000 0.374 109 Y C 0.853 176.797 175.900 0.075 0.000 1.062 109 Y CA -1.269 56.857 58.100 0.042 0.000 1.321 109 Y CB 0.239 38.712 38.460 0.022 0.000 1.405 109 Y HN 0.103 nan 8.280 nan 0.000 0.583 110 G N -0.670 108.207 108.800 0.129 0.000 2.461 110 G HA2 0.287 4.216 3.960 -0.051 0.000 0.329 110 G HA3 0.287 4.216 3.960 -0.051 0.000 0.329 110 G C 0.801 175.751 174.900 0.083 0.000 1.170 110 G CA -0.496 44.670 45.100 0.110 0.000 0.935 110 G HN 0.314 nan 8.290 nan 0.000 0.492 111 S N -0.494 115.244 115.700 0.063 0.000 2.465 111 S HA -0.324 4.116 4.470 -0.051 0.000 0.263 111 S C 2.074 176.699 174.600 0.041 0.000 1.135 111 S CA 2.444 60.671 58.200 0.045 0.000 1.118 111 S CB -0.312 62.904 63.200 0.026 0.000 0.994 111 S HN 0.829 nan 8.310 nan 0.000 0.455 112 E N 1.114 121.335 120.200 0.035 0.000 2.007 112 E HA -0.085 4.235 4.350 -0.051 0.000 0.194 112 E C 1.040 177.660 176.600 0.034 0.000 0.999 112 E CA 1.031 57.447 56.400 0.027 0.000 0.811 112 E CB -0.213 29.497 29.700 0.017 0.000 0.762 112 E HN 0.378 nan 8.360 nan 0.000 0.450 113 S N -0.545 115.181 115.700 0.043 0.000 2.536 113 S HA -0.130 4.310 4.470 -0.051 0.000 0.290 113 S C 1.105 175.754 174.600 0.081 0.000 1.302 113 S CA 0.515 58.751 58.200 0.061 0.000 1.037 113 S CB 0.739 63.990 63.200 0.085 0.000 0.804 113 S HN 0.369 nan 8.310 nan 0.000 0.506 114 S N 2.119 117.869 115.700 0.084 0.000 2.368 114 S HA 0.022 4.462 4.470 -0.051 0.000 0.224 114 S C 0.493 175.150 174.600 0.095 0.000 1.029 114 S CA 0.887 59.132 58.200 0.076 0.000 0.988 114 S CB -0.111 63.129 63.200 0.066 0.000 0.838 114 S HN 0.574 nan 8.310 nan 0.000 0.462 115 V N 2.905 122.911 119.914 0.153 0.000 2.567 115 V HA 0.448 4.537 4.120 -0.051 0.000 0.289 115 V C -0.336 175.849 176.094 0.152 0.000 1.049 115 V CA -0.532 61.851 62.300 0.140 0.000 0.969 115 V CB 1.599 33.514 31.823 0.152 0.000 0.995 115 V HN 0.307 nan 8.190 nan 0.000 0.471 116 Q N 2.977 122.812 119.800 0.059 0.000 2.365 116 Q HA 0.593 4.902 4.340 -0.051 0.000 0.269 116 Q C -0.785 175.203 176.000 -0.019 0.000 1.061 116 Q CA -0.604 55.231 55.803 0.054 0.000 0.816 116 Q CB 2.872 31.639 28.738 0.048 0.000 1.325 116 Q HN 0.637 nan 8.270 nan 0.000 0.446 117 I N 1.799 122.368 120.570 -0.002 0.000 2.428 117 I HA 0.133 4.272 4.170 -0.051 0.000 0.289 117 I C 1.547 177.656 176.117 -0.013 0.000 1.019 117 I CA -0.045 61.224 61.300 -0.053 0.000 1.351 117 I CB 0.721 38.710 38.000 -0.019 0.000 1.412 117 I HN 0.633 nan 8.210 nan 0.000 0.513 118 N N 5.583 124.262 118.700 -0.036 0.000 2.433 118 N HA 0.193 4.903 4.740 -0.051 0.000 0.213 118 N C 0.382 175.878 175.510 -0.023 0.000 1.032 118 N CA 0.088 53.120 53.050 -0.031 0.000 1.047 118 N CB 0.594 39.041 38.487 -0.066 0.000 1.293 118 N HN 0.491 nan 8.380 nan 0.000 0.524 119 R N 0.117 120.602 120.500 -0.026 0.000 2.832 119 R HA 0.568 4.878 4.340 -0.051 0.000 0.271 119 R C -0.810 175.435 176.300 -0.092 0.000 0.996 119 R CA -0.597 55.456 56.100 -0.079 0.000 0.977 119 R CB 2.254 32.460 30.300 -0.156 0.000 1.168 119 R HN 0.260 nan 8.270 nan 0.000 0.482 120 I N 2.114 122.569 120.570 -0.191 0.000 2.406 120 I HA 0.345 4.484 4.170 -0.051 0.000 0.290 120 I C -0.995 174.966 176.117 -0.260 0.000 0.999 120 I CA -0.448 60.776 61.300 -0.126 0.000 1.124 120 I CB 1.133 39.085 38.000 -0.080 0.000 1.289 120 I HN 0.308 nan 8.210 nan 0.000 0.441 121 F N 5.069 125.061 119.950 0.071 0.000 2.495 121 F HA 0.478 4.974 4.527 -0.052 0.000 0.327 121 F C 0.032 175.895 175.800 0.106 0.000 1.103 121 F CA -0.872 57.194 58.000 0.111 0.000 0.949 121 F CB 1.939 41.009 39.000 0.116 0.000 1.142 121 F HN -0.002 nan 8.300 nan 0.000 0.457 122 V N 5.121 125.214 119.914 0.300 0.000 2.383 122 V HA 0.198 4.288 4.120 -0.051 0.000 0.275 122 V C 0.674 176.983 176.094 0.359 0.000 1.036 122 V CA -0.295 62.157 62.300 0.254 0.000 0.889 122 V CB 1.035 32.987 31.823 0.215 0.000 0.985 122 V HN 0.746 nan 8.190 nan 0.000 0.459 123 I N 2.004 122.728 120.570 0.258 0.000 4.025 123 I HA 0.791 4.930 4.170 -0.051 0.000 0.336 123 I C 0.731 176.875 176.117 0.044 0.000 1.390 123 I CA 0.178 61.660 61.300 0.304 0.000 1.099 123 I CB 0.225 38.455 38.000 0.384 0.000 1.049 123 I HN 0.737 nan 8.210 nan 0.000 0.394 124 G N 0.418 109.022 108.800 -0.327 0.000 2.373 124 G HA2 0.388 4.317 3.960 -0.051 0.000 0.634 124 G HA3 0.388 4.317 3.960 -0.051 0.000 0.634 124 G C -0.135 174.454 174.900 -0.518 0.000 1.267 124 G CA -0.071 44.485 45.100 -0.907 0.000 1.008 124 G HN 1.441 nan 8.290 nan 0.000 0.497 125 G N -1.987 106.536 108.800 -0.460 0.000 3.209 125 G HA2 0.476 4.406 3.960 -0.051 0.000 0.686 125 G HA3 0.476 4.406 3.960 -0.051 0.000 0.686 125 G C 1.016 175.711 174.900 -0.342 0.000 1.065 125 G CA 0.785 45.706 45.100 -0.298 0.000 0.812 125 G HN 2.433 nan 8.290 nan 0.000 0.573 126 A N 1.755 124.542 122.820 -0.055 0.000 1.940 126 A HA -0.099 4.191 4.320 -0.051 0.000 0.219 126 A C 2.270 179.852 177.584 -0.003 0.000 1.176 126 A CA 2.489 54.574 52.037 0.079 0.000 0.631 126 A CB -0.356 18.695 19.000 0.086 0.000 0.814 126 A HN 0.895 nan 8.150 nan 0.000 0.446 127 Q N -1.019 118.759 119.800 -0.036 0.000 2.084 127 Q HA -0.076 4.233 4.340 -0.051 0.000 0.202 127 Q C 2.114 178.092 176.000 -0.037 0.000 0.978 127 Q CA 1.229 57.014 55.803 -0.030 0.000 0.844 127 Q CB -0.192 28.533 28.738 -0.022 0.000 0.898 127 Q HN 0.661 nan 8.270 nan 0.000 0.426 128 L N -0.487 120.686 121.223 -0.084 0.000 2.109 128 L HA -0.176 4.134 4.340 -0.051 0.000 0.207 128 L C 1.829 178.689 176.870 -0.016 0.000 1.086 128 L CA 1.365 56.160 54.840 -0.076 0.000 0.760 128 L CB -0.279 41.705 42.059 -0.126 0.000 0.910 128 L HN 0.335 nan 8.230 nan 0.000 0.437 129 Y N 0.548 120.823 120.300 -0.042 0.000 2.207 129 Y HA -0.300 4.218 4.550 -0.053 0.000 0.287 129 Y C 2.692 178.479 175.900 -0.189 0.000 1.156 129 Y CA 1.463 59.499 58.100 -0.106 0.000 1.182 129 Y CB -0.700 37.627 38.460 -0.223 0.000 0.979 129 Y HN 0.178 nan 8.280 nan 0.000 0.521 130 K N 0.126 120.514 120.400 -0.020 0.000 2.032 130 K HA -0.203 4.087 4.320 -0.051 0.000 0.209 130 K C 2.327 178.925 176.600 -0.003 0.000 1.048 130 K CA 1.384 57.632 56.287 -0.065 0.000 0.927 130 K CB -0.316 32.154 32.500 -0.051 0.000 0.712 130 K HN 0.229 nan 8.250 nan 0.000 0.441 131 A N 0.983 123.820 122.820 0.028 0.000 1.902 131 A HA -0.123 4.167 4.320 -0.051 0.000 0.217 131 A C 2.326 179.973 177.584 0.106 0.000 1.181 131 A CA 1.974 54.050 52.037 0.064 0.000 0.623 131 A CB -0.842 18.195 19.000 0.063 0.000 0.818 131 A HN 0.512 nan 8.150 nan 0.000 0.443 132 A N -0.981 121.901 122.820 0.104 0.000 1.933 132 A HA -0.111 4.179 4.320 -0.051 0.000 0.218 132 A C 2.119 179.789 177.584 0.144 0.000 1.175 132 A CA 1.903 54.020 52.037 0.133 0.000 0.628 132 A CB -0.463 18.625 19.000 0.147 0.000 0.814 132 A HN 0.428 nan 8.150 nan 0.000 0.444 133 M N 0.097 119.748 119.600 0.085 0.000 2.296 133 M HA -0.095 4.354 4.480 -0.051 0.000 0.265 133 M C 0.826 177.186 176.300 0.100 0.000 1.064 133 M CA 1.130 56.473 55.300 0.072 0.000 1.109 133 M CB -1.251 31.311 32.600 -0.064 0.000 1.396 133 M HN 0.327 nan 8.290 nan 0.000 0.430 134 D N -1.289 119.165 120.400 0.090 0.000 2.323 134 D HA -0.036 4.573 4.640 -0.051 0.000 0.209 134 D C 0.678 177.043 176.300 0.107 0.000 0.973 134 D CA 0.451 54.503 54.000 0.087 0.000 0.874 134 D CB -0.334 40.503 40.800 0.063 0.000 0.930 134 D HN 0.445 nan 8.370 nan 0.000 0.521 135 H N 1.245 120.350 119.070 0.059 0.000 2.610 135 H HA 0.112 4.638 4.556 -0.049 0.000 0.336 135 H C -1.508 173.852 175.328 0.054 0.000 1.087 135 H CA -1.325 54.756 56.048 0.054 0.000 1.405 135 H CB 1.646 31.443 29.762 0.057 0.000 1.460 135 H HN -0.183 nan 8.280 nan 0.000 0.538 136 P HA 0.004 nan 4.420 nan 0.000 0.253 136 P C 0.187 177.593 177.300 0.177 0.000 1.260 136 P CA 0.371 63.504 63.100 0.055 0.000 0.800 136 P CB 0.438 32.108 31.700 -0.049 0.000 1.162 137 K N -0.462 120.224 120.400 0.475 0.000 2.367 137 K HA 0.181 4.470 4.320 -0.051 0.000 0.194 137 K C 0.838 177.530 176.600 0.153 0.000 1.027 137 K CA -0.371 56.078 56.287 0.269 0.000 1.075 137 K CB 0.089 32.740 32.500 0.253 0.000 0.845 137 K HN 0.236 nan 8.250 nan 0.000 0.529 138 L N 3.907 125.240 121.223 0.182 0.000 2.456 138 L HA 0.006 4.316 4.340 -0.051 0.000 0.277 138 L C -0.102 176.861 176.870 0.155 0.000 1.124 138 L CA 0.946 55.877 54.840 0.150 0.000 0.880 138 L CB 0.342 42.521 42.059 0.199 0.000 1.192 138 L HN 0.171 nan 8.230 nan 0.000 0.463 139 D N 4.138 124.607 120.400 0.114 0.000 2.520 139 D HA 0.113 4.723 4.640 -0.051 0.000 0.223 139 D C 0.369 176.749 176.300 0.133 0.000 1.186 139 D CA -0.219 53.807 54.000 0.043 0.000 0.821 139 D CB 0.493 41.285 40.800 -0.013 0.000 1.072 139 D HN 0.436 nan 8.370 nan 0.000 0.518 140 R N 0.215 120.836 120.500 0.202 0.000 2.566 140 R HA 0.603 4.912 4.340 -0.051 0.000 0.271 140 R C -1.828 174.487 176.300 0.024 0.000 1.071 140 R CA -0.617 55.539 56.100 0.093 0.000 0.915 140 R CB 1.472 31.635 30.300 -0.229 0.000 1.228 140 R HN -0.038 nan 8.270 nan 0.000 0.449 141 I N 4.873 125.424 120.570 -0.031 0.000 2.447 141 I HA 0.339 4.479 4.170 -0.051 0.000 0.287 141 I C -0.528 175.565 176.117 -0.039 0.000 1.023 141 I CA -0.914 60.248 61.300 -0.229 0.000 1.083 141 I CB 2.028 39.554 38.000 -0.790 0.000 1.245 141 I HN 0.407 nan 8.210 nan 0.000 0.434 142 M N 5.908 125.528 119.600 0.033 0.000 2.111 142 M HA 0.498 4.948 4.480 -0.051 0.000 0.351 142 M C -0.103 176.314 176.300 0.195 0.000 1.214 142 M CA -0.442 54.969 55.300 0.185 0.000 1.120 142 M CB 0.664 33.425 32.600 0.268 0.000 1.443 142 M HN 0.574 nan 8.290 nan 0.000 0.429 143 A N 2.955 125.921 122.820 0.243 0.000 2.330 143 A HA 0.786 5.075 4.320 -0.051 0.000 0.327 143 A C -0.085 177.630 177.584 0.219 0.000 1.155 143 A CA -0.501 51.638 52.037 0.169 0.000 0.803 143 A CB 0.740 19.853 19.000 0.187 0.000 1.208 143 A HN 0.654 nan 8.150 nan 0.000 0.477 144 T N 2.820 117.445 114.554 0.118 0.000 2.756 144 T HA 0.402 4.722 4.350 -0.051 0.000 0.290 144 T C -0.384 174.193 174.700 -0.204 0.000 0.985 144 T CA 0.048 62.155 62.100 0.012 0.000 0.955 144 T CB 0.427 69.291 68.868 -0.006 0.000 0.930 144 T HN 0.500 nan 8.240 nan 0.000 0.451 145 I N 4.755 125.164 120.570 -0.268 0.000 2.315 145 I HA 0.452 4.591 4.170 -0.051 0.000 0.291 145 I C -0.780 174.923 176.117 -0.691 0.000 1.006 145 I CA -1.020 59.984 61.300 -0.494 0.000 1.265 145 I CB 0.261 37.967 38.000 -0.490 0.000 1.387 145 I HN 0.589 nan 8.210 nan 0.000 0.475 146 I N 8.727 128.889 120.570 -0.680 0.000 2.330 146 I HA 0.164 4.304 4.170 -0.051 0.000 0.289 146 I C -0.826 174.974 176.117 -0.529 0.000 1.001 146 I CA -0.524 60.430 61.300 -0.577 0.000 1.193 146 I CB 0.621 38.164 38.000 -0.761 0.000 1.345 146 I HN 0.439 nan 8.210 nan 0.000 0.461 147 Y N 6.586 126.819 120.300 -0.111 0.000 2.851 147 Y HA 0.321 4.840 4.550 -0.052 0.000 0.369 147 Y C 0.446 176.296 175.900 -0.083 0.000 1.226 147 Y CA -0.169 57.879 58.100 -0.087 0.000 1.949 147 Y CB -0.356 38.075 38.460 -0.049 0.000 2.059 147 Y HN 0.396 nan 8.280 nan 0.000 0.420 148 K N 0.358 120.707 120.400 -0.085 0.000 2.569 148 K HA 0.110 4.399 4.320 -0.051 0.000 0.259 148 K C -1.396 175.140 176.600 -0.106 0.000 0.932 148 K CA -0.611 55.624 56.287 -0.086 0.000 0.833 148 K CB 1.411 33.806 32.500 -0.174 0.000 1.340 148 K HN 0.019 nan 8.250 nan 0.000 0.429 149 D N 4.583 124.966 120.400 -0.028 0.000 3.032 149 D HA 0.147 4.756 4.640 -0.051 0.000 0.241 149 D C 0.106 176.426 176.300 0.032 0.000 1.196 149 D CA -0.249 53.759 54.000 0.013 0.000 0.927 149 D CB -0.542 40.286 40.800 0.047 0.000 1.129 149 D HN 0.424 nan 8.370 nan 0.000 0.458 150 I N 1.713 122.275 120.570 -0.013 0.000 2.821 150 I HA -0.137 4.002 4.170 -0.051 0.000 0.294 150 I C 1.314 177.479 176.117 0.081 0.000 1.210 150 I CA 0.265 61.580 61.300 0.025 0.000 1.430 150 I CB 0.235 38.233 38.000 -0.003 0.000 1.356 150 I HN 0.220 nan 8.210 nan 0.000 0.563 151 H N 6.399 125.485 119.070 0.026 0.000 3.034 151 H HA 0.085 4.611 4.556 -0.051 0.000 0.324 151 H C -0.907 174.414 175.328 -0.011 0.000 1.015 151 H CA 0.236 56.307 56.048 0.039 0.000 1.429 151 H CB 0.664 30.448 29.762 0.036 0.000 1.429 151 H HN 0.604 nan 8.280 nan 0.000 0.585 152 C N 4.364 123.306 119.300 -0.596 0.000 2.994 152 C HA 0.092 4.522 4.460 -0.051 0.000 0.304 152 C C 0.744 175.347 174.990 -0.645 0.000 1.273 152 C CA -0.555 58.116 59.018 -0.579 0.000 1.537 152 C CB 1.744 29.075 27.740 -0.681 0.000 2.001 152 C HN 0.959 nan 8.230 nan 0.000 0.471 153 D N -0.119 120.017 120.400 -0.440 0.000 2.433 153 D HA 0.217 4.827 4.640 -0.051 0.000 0.211 153 D C -0.219 175.996 176.300 -0.142 0.000 1.114 153 D CA 0.219 54.114 54.000 -0.175 0.000 0.837 153 D CB 0.220 40.986 40.800 -0.057 0.000 0.984 153 D HN 0.209 nan 8.370 nan 0.000 0.505 154 V N 0.748 120.400 119.914 -0.437 0.000 2.638 154 V HA 0.494 4.584 4.120 -0.051 0.000 0.306 154 V C -1.302 174.492 176.094 -0.500 0.000 1.052 154 V CA -0.812 61.344 62.300 -0.241 0.000 0.885 154 V CB 1.858 33.607 31.823 -0.123 0.000 0.999 154 V HN -0.057 nan 8.190 nan 0.000 0.424 155 F N 2.989 122.975 119.950 0.060 0.000 2.546 155 F HA 0.562 5.059 4.527 -0.050 0.000 0.320 155 F C -0.149 175.744 175.800 0.154 0.000 1.076 155 F CA -0.861 57.209 58.000 0.117 0.000 0.928 155 F CB 1.628 40.678 39.000 0.084 0.000 1.189 155 F HN 0.424 nan 8.300 nan 0.000 0.465 156 F N 5.310 125.421 119.950 0.268 0.000 2.578 156 F HA 0.201 4.698 4.527 -0.049 0.000 0.376 156 F C -1.320 174.557 175.800 0.127 0.000 1.085 156 F CA -1.525 56.586 58.000 0.186 0.000 1.260 156 F CB 0.815 39.929 39.000 0.191 0.000 1.095 156 F HN 0.253 nan 8.300 nan 0.000 0.573 157 P HA 0.072 nan 4.420 nan 0.000 0.249 157 P C -0.603 176.574 177.300 -0.205 0.000 1.229 157 P CA 0.699 63.650 63.100 -0.249 0.000 0.788 157 P CB 0.445 31.982 31.700 -0.273 0.000 1.072 158 L N -0.372 120.741 121.223 -0.182 0.000 2.470 158 L HA 0.397 4.707 4.340 -0.051 0.000 0.268 158 L C -0.359 176.436 176.870 -0.124 0.000 0.964 158 L CA -0.704 54.047 54.840 -0.148 0.000 0.839 158 L CB 2.276 44.167 42.059 -0.281 0.000 1.276 158 L HN -0.393 nan 8.230 nan 0.000 0.403 159 K N 5.551 125.769 120.400 -0.303 0.000 2.737 159 K HA 0.083 4.373 4.320 -0.051 0.000 0.251 159 K C 0.732 177.220 176.600 -0.187 0.000 1.280 159 K CA -0.007 55.889 56.287 -0.651 0.000 1.219 159 K CB -0.306 31.858 32.500 -0.560 0.000 1.587 159 K HN 0.585 nan 8.250 nan 0.000 0.279 160 F N -0.630 119.152 119.950 -0.279 0.000 2.494 160 F HA -0.082 4.414 4.527 -0.051 0.000 0.298 160 F C 1.154 176.720 175.800 -0.389 0.000 1.106 160 F CA 0.497 58.210 58.000 -0.478 0.000 1.452 160 F CB -0.168 38.194 39.000 -1.064 0.000 1.085 160 F HN 0.034 nan 8.300 nan 0.000 0.569 161 R N -0.038 119.992 120.500 -0.782 0.000 2.362 161 R HA 0.130 4.440 4.340 -0.051 0.000 0.227 161 R C -0.443 175.827 176.300 -0.051 0.000 0.905 161 R CA -0.155 55.518 56.100 -0.711 0.000 1.067 161 R CB -0.176 29.614 30.300 -0.851 0.000 1.078 161 R HN 0.228 nan 8.270 nan 0.000 0.516 162 D N 1.001 121.450 120.400 0.082 0.000 2.329 162 D HA 0.018 4.627 4.640 -0.051 0.000 0.246 162 D C 0.856 177.272 176.300 0.194 0.000 1.111 162 D CA -0.124 53.970 54.000 0.157 0.000 0.941 162 D CB 1.083 41.975 40.800 0.152 0.000 1.169 162 D HN -0.173 nan 8.370 nan 0.000 0.441 163 K N 1.200 121.682 120.400 0.136 0.000 2.103 163 K HA -0.204 4.085 4.320 -0.051 0.000 0.207 163 K C 1.390 178.033 176.600 0.072 0.000 1.048 163 K CA 1.382 57.737 56.287 0.114 0.000 0.930 163 K CB 0.088 32.632 32.500 0.072 0.000 0.716 163 K HN 0.583 nan 8.250 nan 0.000 0.444 164 E N -1.204 118.996 120.200 -0.001 0.000 2.338 164 E HA -0.187 4.133 4.350 -0.051 0.000 0.197 164 E C 0.848 177.266 176.600 -0.303 0.000 1.007 164 E CA 0.896 57.188 56.400 -0.180 0.000 0.849 164 E CB -0.231 29.297 29.700 -0.287 0.000 0.774 164 E HN 0.499 nan 8.360 nan 0.000 0.506 165 W N 1.357 122.740 121.300 0.139 0.000 3.005 165 W HA 0.191 4.822 4.660 -0.049 0.000 0.374 165 W C 1.731 178.419 176.519 0.281 0.000 1.076 165 W CA 0.123 57.605 57.345 0.227 0.000 1.794 165 W CB 0.834 30.475 29.460 0.302 0.000 1.113 165 W HN 0.101 nan 8.180 nan 0.000 0.584 166 S N -0.899 115.030 115.700 0.382 0.000 2.555 166 S HA -0.128 4.312 4.470 -0.051 0.000 0.230 166 S C 1.696 176.464 174.600 0.280 0.000 0.978 166 S CA 1.037 59.456 58.200 0.365 0.000 0.934 166 S CB -0.525 62.838 63.200 0.272 0.000 0.766 166 S HN 0.155 nan 8.310 nan 0.000 0.533 167 S N 0.209 116.039 115.700 0.218 0.000 2.524 167 S HA 0.223 4.662 4.470 -0.051 0.000 0.216 167 S C 1.416 176.103 174.600 0.145 0.000 0.987 167 S CA 0.213 58.501 58.200 0.147 0.000 0.909 167 S CB -0.142 63.110 63.200 0.086 0.000 0.781 167 S HN 0.344 nan 8.310 nan 0.000 0.521 168 V N -0.614 119.431 119.914 0.219 0.000 2.788 168 V HA 0.290 4.379 4.120 -0.051 0.000 0.241 168 V C 0.211 176.268 176.094 -0.062 0.000 1.083 168 V CA 0.177 62.517 62.300 0.067 0.000 1.103 168 V CB -0.239 31.694 31.823 0.183 0.000 0.800 168 V HN 0.543 nan 8.190 nan 0.000 0.476 169 W N 1.178 122.686 121.300 0.346 0.000 2.478 169 W HA 0.613 5.241 4.660 -0.053 0.000 0.318 169 W C -0.156 176.685 176.519 0.536 0.000 1.062 169 W CA -0.537 57.058 57.345 0.416 0.000 1.210 169 W CB 1.180 30.896 29.460 0.427 0.000 1.325 169 W HN -0.196 nan 8.180 nan 0.000 0.496 170 K N 2.958 123.764 120.400 0.677 0.000 2.427 170 K HA 0.328 4.617 4.320 -0.051 0.000 0.252 170 K C -0.985 175.630 176.600 0.024 0.000 0.931 170 K CA -1.289 55.179 56.287 0.301 0.000 0.793 170 K CB 2.268 34.851 32.500 0.137 0.000 1.211 170 K HN 0.435 nan 8.250 nan 0.000 0.426 171 K N 2.444 122.520 120.400 -0.540 0.000 2.183 171 K HA 0.179 4.469 4.320 -0.051 0.000 0.274 171 K C -0.423 175.917 176.600 -0.434 0.000 1.009 171 K CA -0.347 55.300 56.287 -1.068 0.000 0.888 171 K CB 0.884 32.405 32.500 -1.633 0.000 1.078 171 K HN 0.343 nan 8.250 nan 0.000 0.459 172 E N 3.197 123.216 120.200 -0.301 0.000 2.319 172 E HA 0.121 4.440 4.350 -0.051 0.000 0.268 172 E C -0.572 175.971 176.600 -0.095 0.000 1.050 172 E CA -0.500 55.819 56.400 -0.135 0.000 0.878 172 E CB 1.096 30.748 29.700 -0.079 0.000 1.066 172 E HN 0.499 nan 8.360 nan 0.000 0.406 173 K N 1.104 121.475 120.400 -0.048 0.000 2.527 173 K HA -0.115 4.174 4.320 -0.051 0.000 0.278 173 K C 1.111 177.699 176.600 -0.020 0.000 0.981 173 K CA 0.248 56.527 56.287 -0.014 0.000 1.009 173 K CB 0.243 32.741 32.500 -0.002 0.000 0.895 173 K HN 0.512 nan 8.250 nan 0.000 0.493 174 H N 2.034 121.015 119.070 -0.149 0.000 2.352 174 H HA -0.165 4.362 4.556 -0.048 0.000 0.299 174 H C 1.882 177.126 175.328 -0.139 0.000 1.097 174 H CA 2.534 58.436 56.048 -0.244 0.000 1.311 174 H CB 0.079 29.388 29.762 -0.756 0.000 1.377 174 H HN 0.704 nan 8.280 nan 0.000 0.504 175 S N -0.466 115.148 115.700 -0.144 0.000 2.399 175 S HA -0.159 4.280 4.470 -0.051 0.000 0.231 175 S C 1.707 176.250 174.600 -0.096 0.000 1.022 175 S CA 1.345 59.470 58.200 -0.126 0.000 0.983 175 S CB -0.086 63.096 63.200 -0.030 0.000 0.803 175 S HN 0.452 nan 8.310 nan 0.000 0.480 176 D N 1.535 121.900 120.400 -0.058 0.000 2.178 176 D HA 0.037 4.646 4.640 -0.051 0.000 0.202 176 D C 1.868 178.181 176.300 0.022 0.000 0.974 176 D CA 0.703 54.700 54.000 -0.005 0.000 0.841 176 D CB -0.421 40.383 40.800 0.007 0.000 0.953 176 D HN 0.406 nan 8.370 nan 0.000 0.478 177 L N 1.049 122.248 121.223 -0.041 0.000 1.961 177 L HA -0.204 4.106 4.340 -0.051 0.000 0.210 177 L C 2.123 178.983 176.870 -0.016 0.000 1.072 177 L CA 1.608 56.452 54.840 0.007 0.000 0.749 177 L CB -0.168 41.872 42.059 -0.031 0.000 0.889 177 L HN -0.079 nan 8.230 nan 0.000 0.432 178 E N -0.579 119.496 120.200 -0.209 0.000 2.114 178 E HA -0.296 4.023 4.350 -0.051 0.000 0.199 178 E C 2.212 178.744 176.600 -0.112 0.000 1.008 178 E CA 1.644 57.934 56.400 -0.185 0.000 0.810 178 E CB -0.244 29.306 29.700 -0.250 0.000 0.739 178 E HN 0.565 nan 8.360 nan 0.000 0.456 179 S N -0.327 115.339 115.700 -0.058 0.000 2.399 179 S HA -0.182 4.257 4.470 -0.051 0.000 0.231 179 S C 1.558 176.175 174.600 0.028 0.000 1.022 179 S CA 1.072 59.262 58.200 -0.016 0.000 0.983 179 S CB -0.216 62.996 63.200 0.019 0.000 0.803 179 S HN 0.520 nan 8.310 nan 0.000 0.480 180 W N 0.883 122.141 121.300 -0.070 0.000 2.523 180 W HA 0.244 4.883 4.660 -0.035 0.000 0.278 180 W C 1.713 178.200 176.519 -0.053 0.000 1.236 180 W CA 0.443 57.777 57.345 -0.019 0.000 1.306 180 W CB -0.032 29.435 29.460 0.012 0.000 1.101 180 W HN 0.071 nan 8.180 nan 0.000 0.577 181 V N 1.252 121.152 119.914 -0.022 0.000 3.623 181 V HA 0.168 4.257 4.120 -0.051 0.000 0.271 181 V C 1.794 177.444 176.094 -0.741 0.000 1.248 181 V CA 1.261 63.415 62.300 -0.242 0.000 1.156 181 V CB -0.701 31.079 31.823 -0.072 0.000 0.870 181 V HN 0.453 nan 8.190 nan 0.000 0.453 182 G N 0.764 109.144 108.800 -0.700 0.000 2.200 182 G HA2 -0.307 3.623 3.960 -0.051 0.000 0.268 182 G HA3 -0.307 3.623 3.960 -0.051 0.000 0.268 182 G C 0.436 174.960 174.900 -0.627 0.000 0.986 182 G CA 1.063 45.622 45.100 -0.901 0.000 0.677 182 G HN 0.618 nan 8.290 nan 0.000 0.532 183 T N -1.474 112.826 114.554 -0.424 0.000 2.864 183 T HA 0.556 4.876 4.350 -0.051 0.000 0.299 183 T C -0.333 174.288 174.700 -0.131 0.000 1.166 183 T CA -0.465 61.493 62.100 -0.238 0.000 1.007 183 T CB 1.384 70.123 68.868 -0.216 0.000 1.219 183 T HN 0.314 nan 8.240 nan 0.000 0.506 184 K N 1.461 121.825 120.400 -0.060 0.000 2.382 184 K HA 0.551 4.841 4.320 -0.051 0.000 0.275 184 K C -1.110 175.519 176.600 0.049 0.000 1.009 184 K CA 0.019 56.306 56.287 -0.001 0.000 0.970 184 K CB 0.375 32.894 32.500 0.032 0.000 0.934 184 K HN 0.344 nan 8.250 nan 0.000 0.479 185 V N 6.232 126.222 119.914 0.126 0.000 2.841 185 V HA 0.384 4.473 4.120 -0.051 0.000 0.310 185 V C -2.376 173.943 176.094 0.375 0.000 1.090 185 V CA -2.176 60.256 62.300 0.219 0.000 0.930 185 V CB 1.931 33.867 31.823 0.188 0.000 1.014 185 V HN 0.782 nan 8.190 nan 0.000 0.425 186 P HA 0.057 nan 4.420 nan 0.000 0.262 186 P C -0.793 176.628 177.300 0.203 0.000 1.182 186 P CA 0.497 63.754 63.100 0.262 0.000 0.761 186 P CB 0.031 31.878 31.700 0.245 0.000 0.795 187 H N 1.933 120.901 119.070 -0.169 0.000 2.504 187 H HA 0.501 5.028 4.556 -0.048 0.000 0.322 187 H C 0.631 175.797 175.328 -0.271 0.000 1.055 187 H CA -0.167 55.558 56.048 -0.539 0.000 1.231 187 H CB 0.511 29.892 29.762 -0.635 0.000 1.417 187 H HN 0.745 nan 8.280 nan 0.000 0.472 188 G N 3.601 112.371 108.800 -0.051 0.000 2.549 188 G HA2 -0.192 3.737 3.960 -0.051 0.000 0.404 188 G HA3 -0.192 3.737 3.960 -0.051 0.000 0.404 188 G C -1.221 173.587 174.900 -0.153 0.000 1.292 188 G CA -0.935 44.075 45.100 -0.150 0.000 0.935 188 G HN 0.608 nan 8.290 nan 0.000 0.512 189 K N -0.282 120.019 120.400 -0.166 0.000 2.350 189 K HA 0.527 4.817 4.320 -0.051 0.000 0.279 189 K C -0.074 176.354 176.600 -0.286 0.000 1.027 189 K CA 0.126 56.300 56.287 -0.189 0.000 0.969 189 K CB 1.190 33.599 32.500 -0.152 0.000 0.954 189 K HN 0.411 nan 8.250 nan 0.000 0.474 190 I N 1.955 122.237 120.570 -0.480 0.000 2.569 190 I HA 0.134 4.273 4.170 -0.051 0.000 0.296 190 I C -0.615 175.121 176.117 -0.636 0.000 1.028 190 I CA -0.800 60.134 61.300 -0.611 0.000 1.082 190 I CB 2.072 39.473 38.000 -0.998 0.000 1.264 190 I HN 0.583 nan 8.210 nan 0.000 0.429 191 N N 4.445 122.901 118.700 -0.406 0.000 2.573 191 N HA 0.300 5.010 4.740 -0.051 0.000 0.262 191 N C -1.354 174.011 175.510 -0.242 0.000 1.029 191 N CA -0.405 52.467 53.050 -0.297 0.000 0.882 191 N CB 1.078 39.450 38.487 -0.192 0.000 1.204 191 N HN 0.505 nan 8.380 nan 0.000 0.519 192 E N 1.637 121.695 120.200 -0.237 0.000 2.179 192 E HA 0.199 4.519 4.350 -0.051 0.000 0.275 192 E C -0.865 175.524 176.600 -0.351 0.000 0.945 192 E CA -0.741 55.556 56.400 -0.172 0.000 0.792 192 E CB 0.924 30.615 29.700 -0.014 0.000 1.125 192 E HN 0.502 nan 8.360 nan 0.000 0.397 193 D N 2.494 122.751 120.400 -0.237 0.000 2.720 193 D HA -0.223 4.387 4.640 -0.051 0.000 0.229 193 D C 0.734 176.796 176.300 -0.397 0.000 1.198 193 D CA 1.727 55.585 54.000 -0.236 0.000 0.639 193 D CB -1.186 39.530 40.800 -0.139 0.000 1.003 193 D HN 0.931 nan 8.370 nan 0.000 0.411 194 G N -1.120 107.483 108.800 -0.327 0.000 2.201 194 G HA2 -0.135 3.795 3.960 -0.051 0.000 0.212 194 G HA3 -0.135 3.795 3.960 -0.051 0.000 0.212 194 G C 0.116 175.011 174.900 -0.009 0.000 0.994 194 G CA 0.037 45.058 45.100 -0.132 0.000 0.644 194 G HN 0.759 nan 8.290 nan 0.000 0.508 195 F N -0.458 119.508 119.950 0.027 0.000 2.668 195 F HA 0.744 5.240 4.527 -0.052 0.000 0.309 195 F C -1.045 174.760 175.800 0.010 0.000 1.117 195 F CA -2.070 55.944 58.000 0.024 0.000 0.951 195 F CB 0.612 39.632 39.000 0.033 0.000 1.323 195 F HN -0.106 nan 8.300 nan 0.000 0.451 196 D N 1.314 121.870 120.400 0.259 0.000 2.210 196 D HA 0.327 4.937 4.640 -0.051 0.000 0.249 196 D C -1.001 175.463 176.300 0.273 0.000 1.078 196 D CA 0.197 54.273 54.000 0.128 0.000 0.875 196 D CB 1.880 42.728 40.800 0.080 0.000 1.175 196 D HN 0.687 nan 8.370 nan 0.000 0.440 197 Y N -1.236 119.067 120.300 0.005 0.000 2.605 197 Y HA 0.636 5.152 4.550 -0.057 0.000 0.343 197 Y C -0.446 175.307 175.900 -0.244 0.000 1.036 197 Y CA -1.169 56.818 58.100 -0.187 0.000 1.065 197 Y CB 1.457 39.726 38.460 -0.319 0.000 1.288 197 Y HN 0.388 nan 8.280 nan 0.000 0.481 198 E N 0.731 120.856 120.200 -0.126 0.000 2.433 198 E HA 0.507 4.827 4.350 -0.051 0.000 0.278 198 E C -2.135 174.310 176.600 -0.259 0.000 0.976 198 E CA -0.959 55.281 56.400 -0.267 0.000 0.793 198 E CB 1.866 31.547 29.700 -0.031 0.000 1.311 198 E HN 0.423 nan 8.360 nan 0.000 0.460 199 F N 0.992 120.955 119.950 0.021 0.000 2.410 199 F HA 0.426 4.939 4.527 -0.023 0.000 0.349 199 F C 0.330 176.192 175.800 0.102 0.000 1.117 199 F CA -0.368 57.613 58.000 -0.032 0.000 1.104 199 F CB 1.280 40.140 39.000 -0.234 0.000 1.122 199 F HN 0.387 nan 8.300 nan 0.000 0.483 200 E N 2.846 123.262 120.200 0.361 0.000 2.369 200 E HA 0.582 4.901 4.350 -0.051 0.000 0.270 200 E C -1.188 175.605 176.600 0.321 0.000 0.909 200 E CA -1.145 55.440 56.400 0.308 0.000 0.775 200 E CB 3.301 33.243 29.700 0.402 0.000 1.270 200 E HN 0.581 nan 8.360 nan 0.000 0.445 201 M N 1.996 121.699 119.600 0.172 0.000 2.263 201 M HA 0.445 4.894 4.480 -0.051 0.000 0.295 201 M C -2.241 174.088 176.300 0.048 0.000 1.028 201 M CA -0.459 54.930 55.300 0.147 0.000 0.921 201 M CB 1.258 33.895 32.600 0.062 0.000 1.601 201 M HN 0.521 nan 8.290 nan 0.000 0.440 202 W N 2.791 124.137 121.300 0.075 0.000 2.736 202 W HA 0.726 5.354 4.660 -0.054 0.000 0.335 202 W C -0.461 176.216 176.519 0.264 0.000 1.059 202 W CA -0.031 57.430 57.345 0.193 0.000 1.226 202 W CB 2.239 31.836 29.460 0.229 0.000 1.416 202 W HN 0.685 nan 8.180 nan 0.000 0.505 203 T N -0.162 114.708 114.554 0.527 0.000 2.896 203 T HA 0.906 5.225 4.350 -0.051 0.000 0.297 203 T C -0.802 173.948 174.700 0.082 0.000 1.108 203 T CA -1.314 60.973 62.100 0.311 0.000 1.004 203 T CB 2.356 71.268 68.868 0.072 0.000 1.159 203 T HN 0.571 nan 8.240 nan 0.000 0.499 204 R N 0.054 120.360 120.500 -0.324 0.000 2.771 204 R HA 0.699 5.008 4.340 -0.051 0.000 0.274 204 R C -1.732 174.390 176.300 -0.296 0.000 0.987 204 R CA -0.987 54.790 56.100 -0.539 0.000 0.908 204 R CB 0.952 30.497 30.300 -1.259 0.000 1.213 204 R HN 0.383 nan 8.270 nan 0.000 0.468 205 D N 2.195 122.467 120.400 -0.213 0.000 2.348 205 D HA 0.128 4.737 4.640 -0.051 0.000 0.253 205 D C 0.420 176.651 176.300 -0.115 0.000 1.161 205 D CA -0.164 53.764 54.000 -0.119 0.000 0.876 205 D CB 0.786 41.542 40.800 -0.074 0.000 1.160 205 D HN 0.191 nan 8.370 nan 0.000 0.459 206 L N 0.000 121.180 121.223 -0.072 0.000 2.949 206 L HA 0.000 4.310 4.340 -0.051 0.000 0.249 206 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 206 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502