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 2abm_1_H DATA FIRST_RESID 1 DATA SEQUENCE MFRKLAAECF GTFWLVFGGC GSAVLAAGFP ELGIGFAGVA LAFGLTVLTM DATA SEQUENCE AFAVGHISGG HFNPAVTIGL WAGGRFPAKE VVGYVIAQVV GGIVAAALLY DATA SEQUENCE LIASGKTGFD AAASGFASNG YGEHSPGGYS MLSALVVELV LSAGFLLVIH DATA SEQUENCE GATDKFAPAG FAPIAIGLAL TLIHLISIPV TNTSVNPARS TAVAIFQGGW DATA SEQUENCE ALEQLWFFWV VPIVGGIIGG LIYRTLL 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 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.373 55.300 0.121 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 F N 1.200 121.167 119.950 0.028 0.000 2.118 2 F HA 0.097 4.624 4.527 0.001 0.000 0.293 2 F C 1.973 177.781 175.800 0.014 0.000 1.102 2 F CA 1.727 59.739 58.000 0.019 0.000 1.247 2 F CB -0.064 38.947 39.000 0.020 0.000 1.017 2 F HN 0.083 nan 8.300 nan 0.000 0.475 3 R N 0.820 121.382 120.500 0.104 0.000 2.112 3 R HA -0.221 4.119 4.340 0.001 0.000 0.242 3 R C 2.244 178.452 176.300 -0.153 0.000 1.137 3 R CA 2.266 58.355 56.100 -0.018 0.000 0.944 3 R CB -0.517 29.831 30.300 0.079 0.000 0.857 3 R HN 0.334 nan 8.270 nan 0.000 0.435 4 K N 0.573 120.914 120.400 -0.098 0.000 2.001 4 K HA -0.174 4.146 4.320 0.001 0.000 0.214 4 K C 2.192 178.593 176.600 -0.332 0.000 1.050 4 K CA 1.554 57.749 56.287 -0.152 0.000 0.934 4 K CB -0.353 32.144 32.500 -0.005 0.000 0.718 4 K HN 0.194 nan 8.250 nan 0.000 0.443 5 L N 0.482 121.508 121.223 -0.328 0.000 2.131 5 L HA -0.178 4.163 4.340 0.001 0.000 0.210 5 L C 2.657 179.303 176.870 -0.372 0.000 1.092 5 L CA 0.985 55.602 54.840 -0.371 0.000 0.759 5 L CB -0.788 41.125 42.059 -0.243 0.000 0.903 5 L HN 0.260 nan 8.230 nan 0.000 0.435 6 A N 0.472 123.002 122.820 -0.483 0.000 1.858 6 A HA -0.173 4.148 4.320 0.001 0.000 0.216 6 A C 2.598 180.176 177.584 -0.011 0.000 1.190 6 A CA 1.861 53.681 52.037 -0.362 0.000 0.617 6 A CB -0.702 18.016 19.000 -0.469 0.000 0.827 6 A HN 0.386 nan 8.150 nan 0.000 0.443 7 A N -0.566 122.225 122.820 -0.047 0.000 1.851 7 A HA -0.182 4.138 4.320 0.001 0.000 0.216 7 A C 1.880 179.545 177.584 0.136 0.000 1.195 7 A CA 1.775 53.846 52.037 0.056 0.000 0.622 7 A CB -0.624 18.349 19.000 -0.045 0.000 0.831 7 A HN 0.432 nan 8.150 nan 0.000 0.444 8 E N -0.732 119.429 120.200 -0.065 0.000 2.273 8 E HA -0.199 4.151 4.350 0.001 0.000 0.198 8 E C 1.995 178.647 176.600 0.087 0.000 1.002 8 E CA 1.051 57.419 56.400 -0.053 0.000 0.828 8 E CB -0.627 28.778 29.700 -0.492 0.000 0.747 8 E HN 0.629 nan 8.360 nan 0.000 0.491 9 C N -1.035 118.260 119.300 -0.009 0.000 2.564 9 C HA 0.037 4.498 4.460 0.001 0.000 0.281 9 C C 2.474 177.460 174.990 -0.007 0.000 1.314 9 C CA -0.193 58.791 59.018 -0.057 0.000 1.706 9 C CB -1.185 26.412 27.740 -0.240 0.000 2.109 9 C HN 0.339 nan 8.230 nan 0.000 0.502 10 F N 1.495 121.439 119.950 -0.011 0.000 2.126 10 F HA -0.010 4.517 4.527 0.001 0.000 0.299 10 F C 2.490 178.313 175.800 0.038 0.000 1.096 10 F CA 1.818 59.801 58.000 -0.028 0.000 1.255 10 F CB -0.946 37.973 39.000 -0.134 0.000 0.997 10 F HN 0.373 nan 8.300 nan 0.000 0.479 11 G N -0.529 108.355 108.800 0.139 0.000 2.514 11 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 11 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 11 G C 1.636 176.412 174.900 -0.206 0.000 1.198 11 G CA 1.629 46.486 45.100 -0.405 0.000 0.780 11 G HN 0.302 nan 8.290 nan 0.000 0.565 12 T N 0.700 115.328 114.554 0.123 0.000 2.897 12 T HA -0.117 4.234 4.350 0.001 0.000 0.271 12 T C 1.842 176.638 174.700 0.160 0.000 1.084 12 T CA 1.135 63.342 62.100 0.177 0.000 1.123 12 T CB -0.220 68.782 68.868 0.223 0.000 0.865 12 T HN 0.299 nan 8.240 nan 0.000 0.496 13 F N 0.569 120.561 119.950 0.069 0.000 2.084 13 F HA 0.008 4.536 4.527 0.001 0.000 0.296 13 F C 2.283 178.183 175.800 0.168 0.000 1.111 13 F CA 0.947 59.001 58.000 0.090 0.000 1.224 13 F CB -0.380 38.654 39.000 0.055 0.000 0.991 13 F HN 0.214 nan 8.300 nan 0.000 0.471 14 W N 1.378 122.791 121.300 0.190 0.000 2.318 14 W HA -0.296 4.365 4.660 0.000 0.000 0.313 14 W C 2.307 178.769 176.519 -0.096 0.000 1.221 14 W CA 1.879 59.264 57.345 0.067 0.000 1.266 14 W CB -0.678 28.781 29.460 -0.002 0.000 1.150 14 W HN 0.248 nan 8.180 nan 0.000 0.496 15 L N 0.391 121.617 121.223 0.004 0.000 1.955 15 L HA -0.283 4.057 4.340 0.001 0.000 0.213 15 L C 2.320 179.040 176.870 -0.251 0.000 1.072 15 L CA 2.078 56.849 54.840 -0.116 0.000 0.755 15 L CB -1.068 41.009 42.059 0.030 0.000 0.888 15 L HN -0.198 nan 8.230 nan 0.000 0.432 16 V N -0.490 119.321 119.914 -0.171 0.000 2.343 16 V HA -0.321 3.800 4.120 0.001 0.000 0.247 16 V C 2.190 178.043 176.094 -0.402 0.000 1.051 16 V CA 2.149 64.306 62.300 -0.238 0.000 1.036 16 V CB -0.746 30.987 31.823 -0.151 0.000 0.654 16 V HN 0.484 nan 8.190 nan 0.000 0.451 17 F N 1.599 121.187 119.950 -0.605 0.000 2.075 17 F HA -0.087 4.440 4.527 0.001 0.000 0.297 17 F C 2.259 177.688 175.800 -0.617 0.000 1.113 17 F CA 1.963 59.566 58.000 -0.662 0.000 1.218 17 F CB -0.649 37.838 39.000 -0.855 0.000 0.984 17 F HN 0.164 nan 8.300 nan 0.000 0.472 18 G N -0.802 107.634 108.800 -0.607 0.000 2.402 18 G HA2 -0.114 3.847 3.960 0.001 0.000 0.216 18 G HA3 -0.114 3.847 3.960 0.001 0.000 0.216 18 G C 1.800 176.213 174.900 -0.811 0.000 1.162 18 G CA 0.664 45.321 45.100 -0.739 0.000 0.777 18 G HN 0.603 nan 8.290 nan 0.000 0.539 19 G N 0.365 108.515 108.800 -1.082 0.000 2.505 19 G HA2 -0.216 3.744 3.960 0.001 0.000 0.214 19 G HA3 -0.216 3.744 3.960 0.001 0.000 0.214 19 G C 1.848 176.050 174.900 -1.163 0.000 1.237 19 G CA 1.387 45.328 45.100 -1.932 0.000 0.802 19 G HN 0.415 nan 8.290 nan 0.000 0.549 20 C N 1.162 119.986 119.300 -0.794 0.000 2.411 20 C HA 0.067 4.527 4.460 0.001 0.000 0.279 20 C C 3.182 177.881 174.990 -0.484 0.000 1.288 20 C CA 0.475 59.235 59.018 -0.430 0.000 1.764 20 C CB -1.314 26.177 27.740 -0.415 0.000 1.974 20 C HN 0.550 nan 8.230 nan 0.000 0.498 21 G N 1.362 109.785 108.800 -0.629 0.000 2.480 21 G HA2 -0.274 3.686 3.960 0.001 0.000 0.216 21 G HA3 -0.274 3.686 3.960 0.001 0.000 0.216 21 G C 1.802 176.436 174.900 -0.443 0.000 1.200 21 G CA 1.666 46.378 45.100 -0.647 0.000 0.782 21 G HN 0.652 nan 8.290 nan 0.000 0.554 22 S N 1.401 116.844 115.700 -0.429 0.000 2.383 22 S HA 0.035 4.505 4.470 0.001 0.000 0.229 22 S C 2.577 177.080 174.600 -0.161 0.000 1.030 22 S CA 1.804 59.837 58.200 -0.278 0.000 1.002 22 S CB -0.558 62.474 63.200 -0.279 0.000 0.829 22 S HN 0.694 nan 8.310 nan 0.000 0.467 23 A N 2.436 125.166 122.820 -0.149 0.000 1.835 23 A HA 0.029 4.349 4.320 0.001 0.000 0.215 23 A C 2.651 180.225 177.584 -0.015 0.000 1.199 23 A CA 2.257 54.284 52.037 -0.018 0.000 0.615 23 A CB -1.499 17.524 19.000 0.038 0.000 0.838 23 A HN 1.153 nan 8.150 nan 0.000 0.444 24 V N -2.776 117.096 119.914 -0.070 0.000 2.407 24 V HA -0.152 3.968 4.120 0.001 0.000 0.248 24 V C 2.124 178.214 176.094 -0.006 0.000 1.055 24 V CA 1.928 64.232 62.300 0.007 0.000 1.049 24 V CB -0.857 30.978 31.823 0.020 0.000 0.662 24 V HN 0.262 nan 8.190 nan 0.000 0.455 25 L N -0.073 121.100 121.223 -0.083 0.000 2.354 25 L HA 0.499 4.840 4.340 0.001 0.000 0.212 25 L C 2.237 179.114 176.870 0.011 0.000 1.091 25 L CA 1.505 56.305 54.840 -0.066 0.000 0.828 25 L CB -0.531 41.439 42.059 -0.148 0.000 0.973 25 L HN 0.476 nan 8.230 nan 0.000 0.461 26 A N -2.243 120.575 122.820 -0.003 0.000 2.474 26 A HA 0.503 4.823 4.320 0.001 0.000 0.221 26 A C 2.116 179.738 177.584 0.063 0.000 1.298 26 A CA 0.608 52.667 52.037 0.038 0.000 1.008 26 A CB -0.312 18.652 19.000 -0.061 0.000 1.217 26 A HN 0.131 nan 8.150 nan 0.000 0.553 27 A N 0.408 123.253 122.820 0.041 0.000 1.884 27 A HA 0.101 4.421 4.320 0.001 0.000 0.219 27 A C 1.853 179.456 177.584 0.031 0.000 1.197 27 A CA 1.997 54.062 52.037 0.047 0.000 0.637 27 A CB -0.986 18.059 19.000 0.076 0.000 0.827 27 A HN 1.121 nan 8.150 nan 0.000 0.450 28 G N -1.911 106.911 108.800 0.036 0.000 4.291 28 G HA2 0.418 4.378 3.960 0.001 0.000 0.304 28 G HA3 0.418 4.378 3.960 0.001 0.000 0.304 28 G C -0.112 174.807 174.900 0.031 0.000 1.264 28 G CA -0.527 44.575 45.100 0.004 0.000 1.039 28 G HN 0.288 nan 8.290 nan 0.000 0.578 29 F N 1.222 121.150 119.950 -0.036 0.000 2.572 29 F HA 0.252 4.779 4.527 0.001 0.000 0.370 29 F C -0.475 175.308 175.800 -0.029 0.000 1.103 29 F CA -1.250 56.732 58.000 -0.030 0.000 1.286 29 F CB 1.037 40.017 39.000 -0.033 0.000 1.105 29 F HN 0.074 nan 8.300 nan 0.000 0.583 30 P HA -0.331 nan 4.420 nan 0.000 0.229 30 P C 0.287 177.544 177.300 -0.072 0.000 1.073 30 P CA 2.805 65.677 63.100 -0.380 0.000 1.022 30 P CB 0.085 31.430 31.700 -0.592 0.000 0.752 31 E N -3.116 117.154 120.200 0.116 0.000 2.835 31 E HA 0.187 4.538 4.350 0.001 0.000 0.183 31 E C 0.376 177.067 176.600 0.151 0.000 0.934 31 E CA 0.027 56.492 56.400 0.109 0.000 1.324 31 E CB 0.227 29.967 29.700 0.066 0.000 1.038 31 E HN 0.061 nan 8.360 nan 0.000 0.481 32 L N -0.494 120.883 121.223 0.257 0.000 3.520 32 L HA 0.412 4.753 4.340 0.001 0.000 0.323 32 L C 1.072 177.995 176.870 0.089 0.000 1.246 32 L CA -0.411 54.502 54.840 0.121 0.000 1.085 32 L CB 1.030 43.108 42.059 0.033 0.000 1.477 32 L HN 0.066 nan 8.230 nan 0.000 0.624 33 G N 1.257 110.169 108.800 0.188 0.000 2.670 33 G HA2 0.058 4.018 3.960 0.001 0.000 0.233 33 G HA3 0.058 4.018 3.960 0.001 0.000 0.233 33 G C 1.054 175.979 174.900 0.043 0.000 1.251 33 G CA -0.082 45.100 45.100 0.137 0.000 0.849 33 G HN 0.414 nan 8.290 nan 0.000 0.588 34 I N -0.173 120.410 120.570 0.021 0.000 3.564 34 I HA 0.315 4.486 4.170 0.001 0.000 0.294 34 I C 1.290 177.425 176.117 0.030 0.000 1.289 34 I CA 0.262 61.568 61.300 0.010 0.000 1.325 34 I CB -1.093 36.901 38.000 -0.010 0.000 1.039 34 I HN 0.880 nan 8.210 nan 0.000 0.474 35 G N 1.411 110.223 108.800 0.021 0.000 2.791 35 G HA2 -0.325 3.635 3.960 0.001 0.000 0.256 35 G HA3 -0.325 3.635 3.960 0.001 0.000 0.256 35 G C 0.015 174.987 174.900 0.120 0.000 1.380 35 G CA 0.237 45.337 45.100 -0.000 0.000 0.904 35 G HN 0.197 nan 8.290 nan 0.000 0.563 36 F N 0.803 120.776 119.950 0.039 0.000 2.091 36 F HA -0.070 4.458 4.527 0.001 0.000 0.299 36 F C 3.209 179.037 175.800 0.046 0.000 1.103 36 F CA 2.461 60.489 58.000 0.046 0.000 1.228 36 F CB -1.331 37.695 39.000 0.044 0.000 0.984 36 F HN 0.710 nan 8.300 nan 0.000 0.477 37 A N 0.043 123.013 122.820 0.250 0.000 1.940 37 A HA -0.080 4.241 4.320 0.001 0.000 0.219 37 A C 2.613 180.259 177.584 0.102 0.000 1.176 37 A CA 1.820 53.943 52.037 0.143 0.000 0.631 37 A CB -1.547 17.518 19.000 0.108 0.000 0.814 37 A HN 0.417 nan 8.150 nan 0.000 0.446 38 G N -0.376 108.479 108.800 0.092 0.000 2.433 38 G HA2 -0.148 3.813 3.960 0.001 0.000 0.216 38 G HA3 -0.148 3.813 3.960 0.001 0.000 0.216 38 G C 1.542 176.467 174.900 0.042 0.000 1.186 38 G CA 1.326 46.454 45.100 0.048 0.000 0.779 38 G HN 0.313 nan 8.290 nan 0.000 0.543 39 V N 1.920 121.885 119.914 0.085 0.000 2.252 39 V HA -0.234 3.887 4.120 0.001 0.000 0.249 39 V C 3.399 179.550 176.094 0.095 0.000 1.056 39 V CA 2.302 64.659 62.300 0.095 0.000 1.022 39 V CB -1.175 30.773 31.823 0.208 0.000 0.641 39 V HN 0.513 nan 8.190 nan 0.000 0.445 40 A N -0.381 122.493 122.820 0.091 0.000 1.940 40 A HA -0.291 4.029 4.320 0.001 0.000 0.221 40 A C 2.195 179.789 177.584 0.017 0.000 1.190 40 A CA 2.595 54.654 52.037 0.038 0.000 0.647 40 A CB -0.659 18.398 19.000 0.094 0.000 0.821 40 A HN 0.493 nan 8.150 nan 0.000 0.457 41 L N -0.629 120.612 121.223 0.030 0.000 1.988 41 L HA 0.020 4.361 4.340 0.001 0.000 0.207 41 L C 2.762 179.626 176.870 -0.009 0.000 1.071 41 L CA 2.265 57.118 54.840 0.022 0.000 0.744 41 L CB -0.990 41.082 42.059 0.020 0.000 0.893 41 L HN 0.377 nan 8.230 nan 0.000 0.433 42 A N -0.418 122.368 122.820 -0.055 0.000 1.870 42 A HA -0.332 3.989 4.320 0.001 0.000 0.219 42 A C 2.203 179.676 177.584 -0.185 0.000 1.224 42 A CA 2.551 54.497 52.037 -0.153 0.000 0.650 42 A CB -1.517 17.338 19.000 -0.240 0.000 0.836 42 A HN 0.489 nan 8.150 nan 0.000 0.454 43 F N 0.069 119.844 119.950 -0.292 0.000 2.063 43 F HA -0.194 4.334 4.527 0.001 0.000 0.298 43 F C 2.708 178.396 175.800 -0.188 0.000 1.109 43 F CA 1.912 59.704 58.000 -0.347 0.000 1.212 43 F CB -0.918 37.624 39.000 -0.763 0.000 0.973 43 F HN 0.295 nan 8.300 nan 0.000 0.480 44 G N -0.601 108.244 108.800 0.074 0.000 2.432 44 G HA2 -0.189 3.771 3.960 0.001 0.000 0.219 44 G HA3 -0.189 3.771 3.960 0.001 0.000 0.219 44 G C 1.732 176.703 174.900 0.119 0.000 1.135 44 G CA 0.701 45.872 45.100 0.119 0.000 0.767 44 G HN 0.338 nan 8.290 nan 0.000 0.550 45 L N 1.164 122.428 121.223 0.069 0.000 2.141 45 L HA -0.086 4.254 4.340 0.001 0.000 0.209 45 L C 3.389 180.336 176.870 0.129 0.000 1.094 45 L CA 1.626 56.520 54.840 0.091 0.000 0.763 45 L CB -0.743 41.341 42.059 0.043 0.000 0.908 45 L HN 0.464 nan 8.230 nan 0.000 0.437 46 T N -2.523 112.054 114.554 0.040 0.000 2.622 46 T HA -0.181 4.169 4.350 0.001 0.000 0.266 46 T C 1.801 176.643 174.700 0.237 0.000 1.047 46 T CA 1.615 63.764 62.100 0.082 0.000 1.159 46 T CB -0.919 67.856 68.868 -0.154 0.000 0.863 46 T HN 0.075 nan 8.240 nan 0.000 0.422 47 V N 2.270 122.298 119.914 0.191 0.000 2.332 47 V HA -0.110 4.010 4.120 0.001 0.000 0.248 47 V C 2.718 178.964 176.094 0.252 0.000 1.055 47 V CA 2.011 64.471 62.300 0.267 0.000 1.038 47 V CB -1.065 30.957 31.823 0.332 0.000 0.651 47 V HN 0.540 nan 8.190 nan 0.000 0.450 48 L N 0.549 121.902 121.223 0.218 0.000 2.046 48 L HA -0.185 4.156 4.340 0.001 0.000 0.208 48 L C 2.732 179.775 176.870 0.288 0.000 1.077 48 L CA 2.426 57.386 54.840 0.201 0.000 0.747 48 L CB -0.566 41.629 42.059 0.227 0.000 0.896 48 L HN 0.614 nan 8.230 nan 0.000 0.432 49 T N -3.079 111.663 114.554 0.312 0.000 2.777 49 T HA -0.167 4.184 4.350 0.001 0.000 0.266 49 T C 1.889 176.717 174.700 0.214 0.000 1.040 49 T CA 1.085 63.375 62.100 0.317 0.000 1.141 49 T CB -0.321 68.750 68.868 0.337 0.000 0.868 49 T HN 0.152 nan 8.240 nan 0.000 0.444 50 M N 1.672 121.357 119.600 0.142 0.000 2.229 50 M HA 0.305 4.785 4.480 0.001 0.000 0.264 50 M C 2.779 179.221 176.300 0.236 0.000 1.063 50 M CA 1.043 56.354 55.300 0.019 0.000 1.114 50 M CB -1.631 30.761 32.600 -0.346 0.000 1.387 50 M HN 0.509 nan 8.290 nan 0.000 0.420 51 A N -0.546 122.444 122.820 0.283 0.000 1.933 51 A HA -0.165 4.155 4.320 0.001 0.000 0.218 51 A C 1.971 179.585 177.584 0.051 0.000 1.175 51 A CA 1.419 53.559 52.037 0.172 0.000 0.628 51 A CB -0.818 18.182 19.000 0.000 0.000 0.814 51 A HN 0.348 nan 8.150 nan 0.000 0.444 52 F N -0.069 119.958 119.950 0.128 0.000 2.098 52 F HA 0.048 4.575 4.527 0.000 0.000 0.294 52 F C 2.808 178.684 175.800 0.128 0.000 1.107 52 F CA 0.696 58.755 58.000 0.098 0.000 1.234 52 F CB -0.874 38.159 39.000 0.054 0.000 1.002 52 F HN 0.248 nan 8.300 nan 0.000 0.472 53 A N 0.013 123.001 122.820 0.280 0.000 1.841 53 A HA -0.181 4.139 4.320 0.001 0.000 0.216 53 A C 2.017 179.661 177.584 0.101 0.000 1.199 53 A CA 3.080 55.203 52.037 0.144 0.000 0.621 53 A CB -1.251 17.737 19.000 -0.019 0.000 0.835 53 A HN 0.340 nan 8.150 nan 0.000 0.445 54 V N -3.663 116.256 119.914 0.009 0.000 3.477 54 V HA 0.444 4.564 4.120 0.001 0.000 0.297 54 V C 1.839 177.819 176.094 -0.191 0.000 1.433 54 V CA 0.778 62.960 62.300 -0.195 0.000 1.052 54 V CB -0.478 31.303 31.823 -0.070 0.000 0.895 54 V HN 0.451 nan 8.190 nan 0.000 0.438 55 G N 2.044 110.839 108.800 -0.008 0.000 2.450 55 G HA2 -0.301 3.659 3.960 0.001 0.000 0.220 55 G HA3 -0.301 3.659 3.960 0.001 0.000 0.220 55 G C 1.158 176.027 174.900 -0.051 0.000 1.130 55 G CA 1.469 46.556 45.100 -0.023 0.000 0.760 55 G HN 1.006 nan 8.290 nan 0.000 0.557 56 H N -0.928 118.162 119.070 0.034 0.000 2.572 56 H HA 0.460 5.016 4.556 0.001 0.000 0.278 56 H C 1.441 176.784 175.328 0.024 0.000 1.050 56 H CA 0.168 56.232 56.048 0.027 0.000 1.168 56 H CB -0.209 29.573 29.762 0.033 0.000 1.316 56 H HN 0.417 nan 8.280 nan 0.000 0.610 57 I N -1.149 119.260 120.570 -0.268 0.000 4.399 57 I HA 0.013 4.183 4.170 0.001 0.000 0.301 57 I C 1.286 177.352 176.117 -0.085 0.000 1.198 57 I CA 0.721 61.911 61.300 -0.183 0.000 1.315 57 I CB 0.430 38.255 38.000 -0.292 0.000 1.452 57 I HN 0.372 nan 8.210 nan 0.000 0.457 58 S N -0.355 115.275 115.700 -0.117 0.000 2.632 58 S HA 0.406 4.876 4.470 0.001 0.000 0.237 58 S C 1.396 175.937 174.600 -0.098 0.000 1.037 58 S CA 0.434 58.571 58.200 -0.105 0.000 1.009 58 S CB 1.339 64.365 63.200 -0.289 0.000 0.974 58 S HN 0.537 nan 8.310 nan 0.000 0.544 59 G N 1.242 109.991 108.800 -0.085 0.000 2.175 59 G HA2 0.091 4.052 3.960 0.001 0.000 0.244 59 G HA3 0.091 4.052 3.960 0.001 0.000 0.244 59 G C 0.853 175.705 174.900 -0.080 0.000 0.982 59 G CA -0.072 45.014 45.100 -0.023 0.000 0.641 59 G HN 1.802 nan 8.290 nan 0.000 0.527 60 G N -0.506 108.104 108.800 -0.317 0.000 2.290 60 G HA2 -0.241 3.719 3.960 0.001 0.000 0.270 60 G HA3 -0.241 3.719 3.960 0.001 0.000 0.270 60 G C 0.607 175.019 174.900 -0.814 0.000 0.891 60 G CA 1.390 46.022 45.100 -0.779 0.000 1.321 60 G HN 0.986 nan 8.290 nan 0.000 0.425 61 H N 0.356 118.807 119.070 -1.033 0.000 2.297 61 H HA 0.178 4.734 4.556 0.001 0.000 0.317 61 H C 1.729 176.836 175.328 -0.369 0.000 1.062 61 H CA 0.185 55.922 56.048 -0.518 0.000 1.431 61 H CB 0.198 29.810 29.762 -0.250 0.000 1.452 61 H HN 0.689 nan 8.280 nan 0.000 0.565 62 F N 0.371 120.445 119.950 0.206 0.000 3.069 62 F HA -0.253 4.274 4.527 0.001 0.000 0.285 62 F C 0.106 175.989 175.800 0.139 0.000 0.827 62 F CA 0.343 58.430 58.000 0.146 0.000 1.108 62 F CB -1.491 37.602 39.000 0.155 0.000 1.252 62 F HN 0.305 nan 8.300 nan 0.000 0.483 63 N N -0.685 118.157 118.700 0.238 0.000 2.697 63 N HA 0.238 4.979 4.740 0.001 0.000 0.271 63 N C -2.139 173.429 175.510 0.096 0.000 1.149 63 N CA -1.721 51.419 53.050 0.150 0.000 0.939 63 N CB 1.823 40.416 38.487 0.175 0.000 1.534 63 N HN -0.364 nan 8.380 nan 0.000 0.556 64 P HA -0.173 nan 4.420 nan 0.000 0.218 64 P C 0.933 178.272 177.300 0.065 0.000 1.154 64 P CA 2.174 65.325 63.100 0.084 0.000 0.872 64 P CB 0.299 32.014 31.700 0.025 0.000 0.790 65 A N -1.464 121.363 122.820 0.012 0.000 2.119 65 A HA -0.055 4.266 4.320 0.001 0.000 0.217 65 A C 2.104 179.721 177.584 0.055 0.000 1.153 65 A CA 1.147 53.206 52.037 0.036 0.000 0.692 65 A CB -1.150 17.849 19.000 -0.002 0.000 0.799 65 A HN 0.093 nan 8.150 nan 0.000 0.458 66 V N -1.064 118.870 119.914 0.034 0.000 3.174 66 V HA -0.068 4.052 4.120 0.001 0.000 0.254 66 V C 2.417 178.346 176.094 -0.275 0.000 1.120 66 V CA 1.996 64.258 62.300 -0.064 0.000 1.114 66 V CB -0.208 31.598 31.823 -0.028 0.000 0.756 66 V HN 0.569 nan 8.190 nan 0.000 0.467 67 T N 0.504 114.958 114.554 -0.165 0.000 2.814 67 T HA 0.041 4.391 4.350 0.001 0.000 0.254 67 T C 1.934 176.625 174.700 -0.016 0.000 1.037 67 T CA 0.970 62.923 62.100 -0.244 0.000 1.143 67 T CB -0.072 68.793 68.868 -0.005 0.000 0.866 67 T HN 0.148 nan 8.240 nan 0.000 0.431 68 I N 1.983 122.620 120.570 0.113 0.000 2.208 68 I HA -0.110 4.061 4.170 0.001 0.000 0.245 68 I C 2.827 179.151 176.117 0.346 0.000 1.097 68 I CA 1.554 63.010 61.300 0.260 0.000 1.363 68 I CB -1.931 36.191 38.000 0.204 0.000 1.051 68 I HN 0.311 nan 8.210 nan 0.000 0.413 69 G N 1.333 110.239 108.800 0.176 0.000 2.433 69 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 69 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 69 G C 1.839 176.865 174.900 0.210 0.000 1.186 69 G CA 0.365 45.560 45.100 0.159 0.000 0.779 69 G HN 0.315 nan 8.290 nan 0.000 0.543 70 L N -0.898 120.375 121.223 0.083 0.000 2.127 70 L HA -0.065 4.275 4.340 0.001 0.000 0.211 70 L C 2.591 179.555 176.870 0.157 0.000 1.089 70 L CA 1.272 56.108 54.840 -0.008 0.000 0.757 70 L CB -0.322 41.542 42.059 -0.325 0.000 0.899 70 L HN 0.559 nan 8.230 nan 0.000 0.434 71 W N 0.921 122.289 121.300 0.114 0.000 2.378 71 W HA -0.200 4.461 4.660 0.001 0.000 0.313 71 W C 2.470 179.064 176.519 0.125 0.000 1.197 71 W CA 1.525 58.969 57.345 0.165 0.000 1.304 71 W CB -0.355 29.208 29.460 0.172 0.000 1.148 71 W HN 0.048 nan 8.180 nan 0.000 0.494 72 A N 0.813 123.354 122.820 -0.464 0.000 1.972 72 A HA 0.001 4.321 4.320 0.001 0.000 0.219 72 A C 2.197 179.545 177.584 -0.393 0.000 1.169 72 A CA 1.774 53.323 52.037 -0.814 0.000 0.635 72 A CB -1.619 17.199 19.000 -0.303 0.000 0.810 72 A HN 0.496 nan 8.150 nan 0.000 0.446 73 G N -1.518 107.237 108.800 -0.075 0.000 2.572 73 G HA2 0.329 4.289 3.960 0.001 0.000 0.216 73 G HA3 0.329 4.289 3.960 0.001 0.000 0.216 73 G C 1.108 176.063 174.900 0.092 0.000 1.133 73 G CA 0.577 45.746 45.100 0.114 0.000 0.791 73 G HN 1.694 nan 8.290 nan 0.000 0.538 74 G N -0.277 108.491 108.800 -0.055 0.000 2.248 74 G HA2 -0.187 3.774 3.960 0.001 0.000 0.252 74 G HA3 -0.187 3.774 3.960 0.001 0.000 0.252 74 G C 0.934 175.840 174.900 0.010 0.000 1.085 74 G CA 0.248 45.303 45.100 -0.074 0.000 0.845 74 G HN 0.401 nan 8.290 nan 0.000 0.494 75 R N -1.391 119.130 120.500 0.036 0.000 2.412 75 R HA 0.317 4.658 4.340 0.001 0.000 0.212 75 R C 0.547 176.934 176.300 0.144 0.000 0.878 75 R CA 0.020 56.138 56.100 0.030 0.000 1.022 75 R CB 0.368 30.605 30.300 -0.105 0.000 1.265 75 R HN 0.469 nan 8.270 nan 0.000 0.620 76 F N 4.096 124.046 119.950 0.000 0.000 2.480 76 F HA 0.471 4.998 4.527 0.001 0.000 0.329 76 F C -2.047 173.832 175.800 0.133 0.000 1.091 76 F CA -2.539 55.489 58.000 0.047 0.000 0.972 76 F CB 2.036 41.074 39.000 0.064 0.000 1.150 76 F HN -0.188 nan 8.300 nan 0.000 0.467 77 P HA 0.126 nan 4.420 nan 0.000 0.282 77 P C -0.308 176.911 177.300 -0.134 0.000 1.274 77 P CA 0.007 62.984 63.100 -0.204 0.000 0.770 77 P CB 1.528 33.027 31.700 -0.336 0.000 0.867 78 A N 5.156 128.052 122.820 0.126 0.000 2.032 78 A HA -0.236 4.084 4.320 0.001 0.000 0.221 78 A C 1.956 179.472 177.584 -0.114 0.000 1.165 78 A CA 1.520 53.520 52.037 -0.062 0.000 0.645 78 A CB -0.880 18.059 19.000 -0.101 0.000 0.807 78 A HN 0.571 nan 8.150 nan 0.000 0.453 79 K N 0.156 120.494 120.400 -0.104 0.000 1.987 79 K HA -0.213 4.107 4.320 0.001 0.000 0.216 79 K C 1.475 178.017 176.600 -0.097 0.000 1.051 79 K CA 1.765 57.995 56.287 -0.095 0.000 0.942 79 K CB -0.437 32.007 32.500 -0.093 0.000 0.722 79 K HN 0.659 nan 8.250 nan 0.000 0.444 80 E N 1.343 121.422 120.200 -0.202 0.000 2.516 80 E HA -0.053 4.298 4.350 0.001 0.000 0.199 80 E C 1.798 178.438 176.600 0.066 0.000 1.069 80 E CA 0.123 56.447 56.400 -0.127 0.000 0.876 80 E CB -0.104 29.388 29.700 -0.345 0.000 0.843 80 E HN 0.082 nan 8.360 nan 0.000 0.530 81 V N 1.109 121.076 119.914 0.090 0.000 2.214 81 V HA -0.278 3.843 4.120 0.001 0.000 0.245 81 V C 2.277 178.482 176.094 0.185 0.000 1.047 81 V CA 1.862 64.288 62.300 0.209 0.000 0.998 81 V CB -0.632 31.216 31.823 0.041 0.000 0.633 81 V HN 0.267 nan 8.190 nan 0.000 0.446 82 V N 0.923 120.896 119.914 0.097 0.000 2.453 82 V HA -0.225 3.896 4.120 0.001 0.000 0.252 82 V C 2.301 178.487 176.094 0.155 0.000 1.068 82 V CA 2.553 64.914 62.300 0.102 0.000 1.070 82 V CB -0.933 30.918 31.823 0.046 0.000 0.664 82 V HN 0.598 nan 8.190 nan 0.000 0.461 83 G N -1.715 107.199 108.800 0.190 0.000 2.433 83 G HA2 -0.267 3.693 3.960 0.001 0.000 0.216 83 G HA3 -0.267 3.693 3.960 0.001 0.000 0.216 83 G C 1.337 176.403 174.900 0.277 0.000 1.186 83 G CA 1.188 46.417 45.100 0.216 0.000 0.779 83 G HN 0.542 nan 8.290 nan 0.000 0.543 84 Y N 0.958 121.332 120.300 0.123 0.000 2.014 84 Y HA -0.180 4.371 4.550 0.001 0.000 0.270 84 Y C 3.223 179.184 175.900 0.102 0.000 1.145 84 Y CA 1.002 59.160 58.100 0.096 0.000 1.106 84 Y CB -1.073 37.446 38.460 0.097 0.000 0.968 84 Y HN 0.012 nan 8.280 nan 0.000 0.484 85 V N 0.187 120.287 119.914 0.310 0.000 2.313 85 V HA -0.381 3.739 4.120 0.001 0.000 0.253 85 V C 2.348 178.572 176.094 0.216 0.000 1.070 85 V CA 1.749 64.203 62.300 0.257 0.000 1.057 85 V CB -0.903 31.081 31.823 0.268 0.000 0.653 85 V HN 0.337 nan 8.190 nan 0.000 0.450 86 I N 0.538 121.212 120.570 0.174 0.000 2.099 86 I HA -0.268 3.902 4.170 0.001 0.000 0.239 86 I C 2.780 178.961 176.117 0.107 0.000 1.066 86 I CA 2.212 63.590 61.300 0.130 0.000 1.324 86 I CB -1.752 36.306 38.000 0.097 0.000 1.037 86 I HN 0.351 nan 8.210 nan 0.000 0.401 87 A N 0.421 123.284 122.820 0.071 0.000 1.917 87 A HA -0.274 4.047 4.320 0.001 0.000 0.219 87 A C 2.236 179.849 177.584 0.049 0.000 1.182 87 A CA 1.924 53.970 52.037 0.015 0.000 0.633 87 A CB -0.794 18.165 19.000 -0.068 0.000 0.819 87 A HN 0.607 nan 8.150 nan 0.000 0.448 88 Q N -0.533 119.323 119.800 0.094 0.000 2.030 88 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 88 Q C 2.155 178.244 176.000 0.148 0.000 0.986 88 Q CA 1.869 57.755 55.803 0.138 0.000 0.843 88 Q CB -0.560 28.280 28.738 0.171 0.000 0.904 88 Q HN 0.493 nan 8.270 nan 0.000 0.420 89 V N 0.730 120.749 119.914 0.176 0.000 2.407 89 V HA -0.223 3.898 4.120 0.001 0.000 0.248 89 V C 2.328 178.516 176.094 0.158 0.000 1.055 89 V CA 1.306 63.724 62.300 0.197 0.000 1.049 89 V CB -0.598 31.387 31.823 0.269 0.000 0.662 89 V HN 0.168 nan 8.190 nan 0.000 0.455 90 V N 1.140 121.128 119.914 0.123 0.000 2.214 90 V HA -0.240 3.881 4.120 0.001 0.000 0.244 90 V C 2.738 178.896 176.094 0.106 0.000 1.045 90 V CA 2.501 64.859 62.300 0.097 0.000 0.993 90 V CB -1.711 30.141 31.823 0.050 0.000 0.633 90 V HN 0.566 nan 8.190 nan 0.000 0.449 91 G N -0.046 108.803 108.800 0.081 0.000 2.574 91 G HA2 -0.297 3.663 3.960 0.001 0.000 0.220 91 G HA3 -0.297 3.663 3.960 0.001 0.000 0.220 91 G C 1.633 176.657 174.900 0.207 0.000 1.173 91 G CA 1.450 46.626 45.100 0.126 0.000 0.772 91 G HN 0.688 nan 8.290 nan 0.000 0.585 92 G N 1.049 109.939 108.800 0.151 0.000 2.491 92 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 92 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 92 G C 1.800 176.763 174.900 0.105 0.000 1.180 92 G CA 1.023 46.185 45.100 0.103 0.000 0.774 92 G HN 0.483 nan 8.290 nan 0.000 0.562 93 I N 0.665 121.332 120.570 0.161 0.000 2.208 93 I HA -0.179 3.992 4.170 0.001 0.000 0.245 93 I C 2.727 178.977 176.117 0.221 0.000 1.097 93 I CA 0.652 62.086 61.300 0.223 0.000 1.363 93 I CB -0.350 37.796 38.000 0.243 0.000 1.051 93 I HN 0.046 nan 8.210 nan 0.000 0.413 94 V N 1.043 121.088 119.914 0.219 0.000 2.594 94 V HA -0.256 3.864 4.120 0.001 0.000 0.253 94 V C 2.583 178.864 176.094 0.311 0.000 1.069 94 V CA 1.805 64.262 62.300 0.262 0.000 1.082 94 V CB -1.209 30.768 31.823 0.257 0.000 0.680 94 V HN 0.487 nan 8.190 nan 0.000 0.469 95 A N 0.220 123.132 122.820 0.153 0.000 1.861 95 A HA 0.149 4.469 4.320 0.001 0.000 0.212 95 A C 2.477 180.030 177.584 -0.052 0.000 1.199 95 A CA 1.440 53.370 52.037 -0.178 0.000 0.613 95 A CB -0.887 17.730 19.000 -0.639 0.000 0.846 95 A HN 0.517 nan 8.150 nan 0.000 0.446 96 A N 0.295 123.035 122.820 -0.135 0.000 1.903 96 A HA -0.032 4.288 4.320 0.001 0.000 0.219 96 A C 2.508 179.760 177.584 -0.555 0.000 1.191 96 A CA 2.760 54.602 52.037 -0.325 0.000 0.638 96 A CB -1.208 17.609 19.000 -0.304 0.000 0.823 96 A HN 1.144 nan 8.150 nan 0.000 0.451 97 A N -0.429 122.153 122.820 -0.397 0.000 1.851 97 A HA -0.096 4.225 4.320 0.001 0.000 0.216 97 A C 2.219 179.869 177.584 0.110 0.000 1.195 97 A CA 1.650 53.628 52.037 -0.098 0.000 0.622 97 A CB -0.765 18.425 19.000 0.317 0.000 0.831 97 A HN 0.499 nan 8.150 nan 0.000 0.444 98 L N -1.129 120.203 121.223 0.182 0.000 2.042 98 L HA -0.195 4.145 4.340 0.001 0.000 0.210 98 L C 2.603 179.618 176.870 0.242 0.000 1.076 98 L CA 1.322 56.315 54.840 0.256 0.000 0.749 98 L CB -0.569 41.695 42.059 0.342 0.000 0.893 98 L HN 0.490 nan 8.230 nan 0.000 0.432 99 L N -0.912 120.422 121.223 0.184 0.000 2.042 99 L HA -0.281 4.060 4.340 0.001 0.000 0.210 99 L C 2.468 179.367 176.870 0.048 0.000 1.076 99 L CA 1.770 56.603 54.840 -0.011 0.000 0.749 99 L CB -0.736 41.211 42.059 -0.187 0.000 0.893 99 L HN 0.180 nan 8.230 nan 0.000 0.432 100 Y N -0.607 119.711 120.300 0.030 0.000 2.128 100 Y HA -0.291 4.259 4.550 0.001 0.000 0.284 100 Y C 2.376 178.213 175.900 -0.105 0.000 1.154 100 Y CA 2.139 60.188 58.100 -0.085 0.000 1.149 100 Y CB -0.311 38.069 38.460 -0.134 0.000 0.976 100 Y HN 0.305 nan 8.280 nan 0.000 0.505 101 L N 0.332 121.646 121.223 0.151 0.000 2.046 101 L HA -0.197 4.144 4.340 0.001 0.000 0.208 101 L C 2.077 178.902 176.870 -0.075 0.000 1.077 101 L CA 1.839 56.734 54.840 0.092 0.000 0.747 101 L CB -0.688 41.470 42.059 0.165 0.000 0.896 101 L HN 0.370 nan 8.230 nan 0.000 0.432 102 I N -0.501 120.015 120.570 -0.090 0.000 2.233 102 I HA -0.224 3.947 4.170 0.001 0.000 0.243 102 I C 2.618 178.556 176.117 -0.299 0.000 1.093 102 I CA 1.037 62.260 61.300 -0.128 0.000 1.380 102 I CB -0.732 37.219 38.000 -0.082 0.000 1.067 102 I HN 0.339 nan 8.210 nan 0.000 0.413 103 A N 0.326 122.831 122.820 -0.525 0.000 1.940 103 A HA -0.199 4.122 4.320 0.001 0.000 0.219 103 A C 2.420 179.332 177.584 -1.120 0.000 1.176 103 A CA 2.179 53.632 52.037 -0.973 0.000 0.631 103 A CB -0.726 17.341 19.000 -1.554 0.000 0.814 103 A HN 0.406 nan 8.150 nan 0.000 0.446 104 S N -0.361 114.814 115.700 -0.874 0.000 2.474 104 S HA 0.000 4.471 4.470 0.001 0.000 0.235 104 S C 1.870 176.389 174.600 -0.135 0.000 0.997 104 S CA 0.700 58.717 58.200 -0.304 0.000 0.949 104 S CB -0.389 62.703 63.200 -0.179 0.000 0.766 104 S HN 0.780 nan 8.310 nan 0.000 0.517 105 G N 1.321 110.017 108.800 -0.173 0.000 2.471 105 G HA2 -0.130 3.830 3.960 0.001 0.000 0.219 105 G HA3 -0.130 3.830 3.960 0.001 0.000 0.219 105 G C 0.485 175.355 174.900 -0.050 0.000 1.125 105 G CA 0.257 45.309 45.100 -0.081 0.000 0.775 105 G HN 0.412 nan 8.290 nan 0.000 0.548 106 K N 0.996 121.357 120.400 -0.065 0.000 2.183 106 K HA 0.337 4.657 4.320 0.001 0.000 0.274 106 K C -0.337 176.279 176.600 0.027 0.000 1.009 106 K CA -0.496 55.782 56.287 -0.015 0.000 0.888 106 K CB 0.900 33.390 32.500 -0.016 0.000 1.078 106 K HN -0.031 nan 8.250 nan 0.000 0.459 107 T N 2.415 116.984 114.554 0.026 0.000 2.867 107 T HA 0.297 4.648 4.350 0.001 0.000 0.297 107 T C 0.942 175.669 174.700 0.045 0.000 0.989 107 T CA 1.408 63.529 62.100 0.035 0.000 1.159 107 T CB 0.065 68.945 68.868 0.020 0.000 0.928 107 T HN 0.889 nan 8.240 nan 0.000 0.538 108 G N 4.426 113.261 108.800 0.057 0.000 2.541 108 G HA2 -0.189 3.772 3.960 0.001 0.000 0.201 108 G HA3 -0.189 3.772 3.960 0.001 0.000 0.201 108 G C 0.118 175.057 174.900 0.065 0.000 1.026 108 G CA -0.179 44.948 45.100 0.046 0.000 0.687 108 G HN 0.880 nan 8.290 nan 0.000 0.492 109 F N 2.894 122.814 119.950 -0.051 0.000 2.641 109 F HA 0.406 4.933 4.527 0.001 0.000 0.350 109 F C 0.163 175.921 175.800 -0.070 0.000 1.120 109 F CA 0.946 58.903 58.000 -0.072 0.000 1.348 109 F CB 0.610 39.531 39.000 -0.131 0.000 1.005 109 F HN 0.196 nan 8.300 nan 0.000 0.621 110 D N 3.855 123.489 120.400 -1.276 0.000 2.419 110 D HA 0.274 4.915 4.640 0.001 0.000 0.219 110 D C 0.249 175.897 176.300 -1.086 0.000 1.349 110 D CA 0.256 53.685 54.000 -0.950 0.000 0.964 110 D CB 1.446 42.028 40.800 -0.364 0.000 1.463 110 D HN 0.724 nan 8.370 nan 0.000 0.573 111 A N 3.056 125.239 122.820 -1.062 0.000 1.892 111 A HA 0.128 4.448 4.320 0.001 0.000 0.218 111 A C 1.366 178.885 177.584 -0.109 0.000 1.188 111 A CA 1.984 53.738 52.037 -0.473 0.000 0.631 111 A CB -0.382 18.599 19.000 -0.032 0.000 0.822 111 A HN 0.618 nan 8.150 nan 0.000 0.447 112 A N -3.236 119.530 122.820 -0.089 0.000 2.267 112 A HA 0.599 4.919 4.320 0.001 0.000 0.271 112 A C 1.630 179.242 177.584 0.046 0.000 1.131 112 A CA 0.643 52.693 52.037 0.022 0.000 0.818 112 A CB -0.141 18.869 19.000 0.017 0.000 1.118 112 A HN 2.296 nan 8.150 nan 0.000 0.501 113 A N -0.942 121.968 122.820 0.150 0.000 1.619 113 A HA -0.314 4.007 4.320 0.001 0.000 0.328 113 A C 2.359 180.044 177.584 0.168 0.000 1.894 113 A CA 3.584 55.702 52.037 0.134 0.000 1.077 113 A CB -2.514 16.508 19.000 0.036 0.000 1.467 113 A HN 2.483 nan 8.150 nan 0.000 0.713 114 S N -0.100 115.662 115.700 0.103 0.000 2.423 114 S HA 0.209 4.679 4.470 0.001 0.000 0.238 114 S C 2.656 177.407 174.600 0.252 0.000 1.028 114 S CA 2.572 60.858 58.200 0.144 0.000 1.000 114 S CB -0.675 62.593 63.200 0.114 0.000 0.797 114 S HN 2.839 nan 8.310 nan 0.000 0.487 115 G N 0.468 109.460 108.800 0.320 0.000 2.258 115 G HA2 -0.295 3.665 3.960 0.001 0.000 0.233 115 G HA3 -0.295 3.665 3.960 0.001 0.000 0.233 115 G C 0.419 175.531 174.900 0.353 0.000 1.006 115 G CA -0.124 45.240 45.100 0.441 0.000 0.620 115 G HN 1.248 nan 8.290 nan 0.000 0.511 116 F N 0.142 120.185 119.950 0.155 0.000 2.943 116 F HA -0.062 4.466 4.527 0.001 0.000 0.258 116 F C 1.550 177.414 175.800 0.106 0.000 0.995 116 F CA 1.521 59.616 58.000 0.159 0.000 0.896 116 F CB -0.966 38.147 39.000 0.187 0.000 0.821 116 F HN 2.198 nan 8.300 nan 0.000 0.828 117 A N 0.926 123.768 122.820 0.037 0.000 2.748 117 A HA -0.242 4.078 4.320 0.001 0.000 0.297 117 A C 0.747 178.296 177.584 -0.059 0.000 1.508 117 A CA 1.316 53.331 52.037 -0.035 0.000 0.799 117 A CB -1.849 17.053 19.000 -0.162 0.000 1.011 117 A HN 0.777 nan 8.150 nan 0.000 0.500 118 S N 0.011 115.710 115.700 -0.001 0.000 2.616 118 S HA 0.511 4.982 4.470 0.001 0.000 0.277 118 S C 0.357 174.936 174.600 -0.034 0.000 1.234 118 S CA -0.492 57.647 58.200 -0.101 0.000 1.028 118 S CB 0.816 63.850 63.200 -0.275 0.000 0.988 118 S HN 0.637 nan 8.310 nan 0.000 0.522 119 N N 0.533 119.078 118.700 -0.260 0.000 2.524 119 N HA 0.692 5.432 4.740 0.001 0.000 0.283 119 N C 0.174 175.604 175.510 -0.133 0.000 1.142 119 N CA -0.258 52.534 53.050 -0.430 0.000 0.984 119 N CB 1.031 38.794 38.487 -1.207 0.000 1.155 119 N HN 0.749 nan 8.380 nan 0.000 0.467 120 G N -0.294 108.636 108.800 0.217 0.000 2.608 120 G HA2 0.553 4.513 3.960 0.001 0.000 0.291 120 G HA3 0.553 4.513 3.960 0.001 0.000 0.291 120 G C -2.155 173.004 174.900 0.432 0.000 1.425 120 G CA -0.793 44.608 45.100 0.501 0.000 0.787 120 G HN 0.554 nan 8.290 nan 0.000 0.484 121 Y N -1.539 118.883 120.300 0.203 0.000 2.396 121 Y HA 0.678 5.229 4.550 0.001 0.000 0.332 121 Y C 0.362 176.261 175.900 -0.002 0.000 1.034 121 Y CA -1.250 56.873 58.100 0.038 0.000 1.057 121 Y CB 1.428 39.764 38.460 -0.207 0.000 1.220 121 Y HN 2.002 nan 8.280 nan 0.000 0.440 122 G N 3.422 112.266 108.800 0.072 0.000 3.255 122 G HA2 -0.046 3.915 3.960 0.001 0.000 0.673 122 G HA3 -0.046 3.915 3.960 0.001 0.000 0.673 122 G C 0.164 174.927 174.900 -0.228 0.000 0.995 122 G CA 0.369 45.451 45.100 -0.030 0.000 0.988 122 G HN 1.126 nan 8.290 nan 0.000 0.540 123 E N 0.215 120.238 120.200 -0.295 0.000 4.205 123 E HA -0.275 4.075 4.350 0.001 0.000 0.310 123 E C 0.870 176.903 176.600 -0.944 0.000 0.654 123 E CA 2.373 58.438 56.400 -0.557 0.000 1.279 123 E CB -0.881 28.448 29.700 -0.618 0.000 1.720 123 E HN 1.068 nan 8.360 nan 0.000 0.403 124 H N -1.655 117.160 119.070 -0.426 0.000 2.985 124 H HA 0.288 4.845 4.556 0.001 0.000 0.246 124 H C -0.238 174.911 175.328 -0.299 0.000 1.181 124 H CA 0.411 56.055 56.048 -0.672 0.000 0.972 124 H CB 0.679 29.777 29.762 -1.107 0.000 2.016 124 H HN -0.004 nan 8.280 nan 0.000 0.672 125 S N 2.101 117.760 115.700 -0.068 0.000 2.438 125 S HA 0.240 4.711 4.470 0.001 0.000 0.293 125 S C -1.593 173.054 174.600 0.079 0.000 1.141 125 S CA -1.371 56.876 58.200 0.078 0.000 1.080 125 S CB 1.495 64.789 63.200 0.157 0.000 0.978 125 S HN -0.089 nan 8.310 nan 0.000 0.479 126 P HA -0.087 nan 4.420 nan 0.000 0.218 126 P C 1.005 178.409 177.300 0.173 0.000 1.152 126 P CA 1.439 64.631 63.100 0.153 0.000 0.857 126 P CB 0.047 31.840 31.700 0.154 0.000 0.787 127 G N -2.687 106.257 108.800 0.241 0.000 3.393 127 G HA2 0.349 4.309 3.960 0.001 0.000 0.255 127 G HA3 0.349 4.309 3.960 0.001 0.000 0.255 127 G C 0.701 175.596 174.900 -0.008 0.000 1.097 127 G CA 0.188 45.414 45.100 0.210 0.000 0.780 127 G HN 0.408 nan 8.290 nan 0.000 0.540 128 G N -0.115 108.706 108.800 0.035 0.000 2.338 128 G HA2 -0.315 3.646 3.960 0.001 0.000 0.296 128 G HA3 -0.315 3.646 3.960 0.001 0.000 0.296 128 G C -0.024 174.815 174.900 -0.101 0.000 1.040 128 G CA 0.015 45.078 45.100 -0.061 0.000 1.004 128 G HN 0.447 nan 8.290 nan 0.000 0.509 129 Y N 0.417 120.719 120.300 0.002 0.000 2.354 129 Y HA 0.532 5.082 4.550 0.001 0.000 0.322 129 Y C 1.395 177.314 175.900 0.032 0.000 1.253 129 Y CA 0.048 58.158 58.100 0.017 0.000 1.272 129 Y CB 1.197 39.672 38.460 0.025 0.000 1.255 129 Y HN 0.475 nan 8.280 nan 0.000 0.500 130 S N 2.131 117.942 115.700 0.185 0.000 2.585 130 S HA 0.015 4.485 4.470 0.001 0.000 0.273 130 S C 1.141 175.814 174.600 0.122 0.000 1.339 130 S CA -0.683 57.593 58.200 0.126 0.000 1.028 130 S CB 0.633 63.885 63.200 0.087 0.000 0.906 130 S HN 0.980 nan 8.310 nan 0.000 0.528 131 M N 2.134 121.788 119.600 0.090 0.000 2.202 131 M HA -0.090 4.390 4.480 0.001 0.000 0.262 131 M C 1.732 177.976 176.300 -0.094 0.000 1.063 131 M CA 1.480 56.694 55.300 -0.143 0.000 1.097 131 M CB -0.315 32.121 32.600 -0.274 0.000 1.382 131 M HN 0.815 nan 8.290 nan 0.000 0.413 132 L N -0.338 120.888 121.223 0.005 0.000 2.042 132 L HA -0.179 4.161 4.340 0.001 0.000 0.210 132 L C 2.124 179.018 176.870 0.039 0.000 1.076 132 L CA 2.046 56.905 54.840 0.030 0.000 0.749 132 L CB -0.978 41.105 42.059 0.039 0.000 0.893 132 L HN 0.379 nan 8.230 nan 0.000 0.432 133 S N 0.338 116.074 115.700 0.060 0.000 2.338 133 S HA -0.120 4.351 4.470 0.001 0.000 0.218 133 S C 2.152 176.769 174.600 0.028 0.000 1.032 133 S CA 1.241 59.475 58.200 0.057 0.000 0.999 133 S CB -0.429 62.852 63.200 0.135 0.000 0.905 133 S HN 0.653 nan 8.310 nan 0.000 0.439 134 A N 1.589 124.442 122.820 0.055 0.000 1.927 134 A HA -0.176 4.145 4.320 0.001 0.000 0.220 134 A C 2.148 179.813 177.584 0.135 0.000 1.185 134 A CA 1.895 53.986 52.037 0.089 0.000 0.639 134 A CB -0.885 18.150 19.000 0.059 0.000 0.820 134 A HN 0.433 nan 8.150 nan 0.000 0.451 135 L N 0.000 121.324 121.223 0.168 0.000 1.976 135 L HA -0.116 4.224 4.340 0.001 0.000 0.209 135 L C 2.401 179.249 176.870 -0.035 0.000 1.071 135 L CA 2.359 57.251 54.840 0.086 0.000 0.746 135 L CB -0.825 41.285 42.059 0.085 0.000 0.890 135 L HN 0.161 nan 8.230 nan 0.000 0.432 136 V N -0.850 119.055 119.914 -0.015 0.000 2.287 136 V HA -0.295 3.826 4.120 0.001 0.000 0.248 136 V C 2.616 178.679 176.094 -0.050 0.000 1.053 136 V CA 1.825 64.106 62.300 -0.032 0.000 1.027 136 V CB -1.007 30.807 31.823 -0.016 0.000 0.646 136 V HN 0.478 nan 8.190 nan 0.000 0.447 137 V N -0.253 119.628 119.914 -0.055 0.000 2.261 137 V HA -0.213 3.907 4.120 0.001 0.000 0.246 137 V C 2.686 178.729 176.094 -0.086 0.000 1.047 137 V CA 2.177 64.430 62.300 -0.079 0.000 1.015 137 V CB -0.400 31.355 31.823 -0.113 0.000 0.642 137 V HN 0.562 nan 8.190 nan 0.000 0.446 138 E N -0.211 119.942 120.200 -0.079 0.000 2.118 138 E HA -0.173 4.178 4.350 0.001 0.000 0.195 138 E C 2.184 178.709 176.600 -0.125 0.000 0.992 138 E CA 1.156 57.493 56.400 -0.104 0.000 0.804 138 E CB -0.386 29.242 29.700 -0.119 0.000 0.741 138 E HN 0.404 nan 8.360 nan 0.000 0.458 139 L N 0.419 121.567 121.223 -0.124 0.000 2.027 139 L HA -0.126 4.214 4.340 0.001 0.000 0.206 139 L C 2.454 179.284 176.870 -0.068 0.000 1.074 139 L CA 1.082 55.859 54.840 -0.106 0.000 0.745 139 L CB -1.047 40.952 42.059 -0.099 0.000 0.898 139 L HN -0.006 nan 8.230 nan 0.000 0.433 140 V N -0.212 119.667 119.914 -0.059 0.000 2.307 140 V HA -0.266 3.854 4.120 0.001 0.000 0.245 140 V C 2.571 178.647 176.094 -0.030 0.000 1.045 140 V CA 1.268 63.544 62.300 -0.040 0.000 1.024 140 V CB -0.386 31.414 31.823 -0.039 0.000 0.651 140 V HN 0.330 nan 8.190 nan 0.000 0.449 141 L N -0.337 120.855 121.223 -0.051 0.000 2.201 141 L HA -0.103 4.238 4.340 0.001 0.000 0.212 141 L C 2.556 179.418 176.870 -0.012 0.000 1.105 141 L CA 1.038 55.850 54.840 -0.046 0.000 0.775 141 L CB -0.538 41.453 42.059 -0.113 0.000 0.913 141 L HN 0.309 nan 8.230 nan 0.000 0.440 142 S N 0.253 115.935 115.700 -0.031 0.000 2.335 142 S HA -0.146 4.324 4.470 0.001 0.000 0.216 142 S C 2.276 176.915 174.600 0.064 0.000 1.032 142 S CA 1.175 59.379 58.200 0.007 0.000 1.000 142 S CB -0.372 62.806 63.200 -0.038 0.000 0.928 142 S HN 0.475 nan 8.310 nan 0.000 0.434 143 A N 1.696 124.527 122.820 0.018 0.000 1.896 143 A HA -0.122 4.198 4.320 0.001 0.000 0.220 143 A C 2.322 179.928 177.584 0.036 0.000 1.206 143 A CA 2.230 54.274 52.037 0.012 0.000 0.647 143 A CB -1.733 17.262 19.000 -0.009 0.000 0.828 143 A HN 0.548 nan 8.150 nan 0.000 0.455 144 G N -1.374 107.454 108.800 0.047 0.000 2.514 144 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 144 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 144 G C 1.426 176.396 174.900 0.116 0.000 1.198 144 G CA 1.288 46.427 45.100 0.066 0.000 0.780 144 G HN 0.452 nan 8.290 nan 0.000 0.565 145 F N 0.982 120.916 119.950 -0.026 0.000 2.063 145 F HA -0.159 4.368 4.527 0.001 0.000 0.298 145 F C 2.504 178.297 175.800 -0.012 0.000 1.105 145 F CA 1.267 59.255 58.000 -0.019 0.000 1.215 145 F CB -0.326 38.658 39.000 -0.027 0.000 0.972 145 F HN -0.003 nan 8.300 nan 0.000 0.483 146 L N -0.456 120.785 121.223 0.030 0.000 2.056 146 L HA -0.184 4.157 4.340 0.001 0.000 0.207 146 L C 2.466 179.308 176.870 -0.047 0.000 1.078 146 L CA 1.283 56.096 54.840 -0.045 0.000 0.749 146 L CB -1.736 40.339 42.059 0.026 0.000 0.901 146 L HN 0.295 nan 8.230 nan 0.000 0.433 147 L N -0.536 120.663 121.223 -0.039 0.000 2.261 147 L HA -0.151 4.189 4.340 0.001 0.000 0.216 147 L C 2.184 179.019 176.870 -0.058 0.000 1.114 147 L CA 1.472 56.302 54.840 -0.016 0.000 0.777 147 L CB -0.418 41.664 42.059 0.039 0.000 0.910 147 L HN -0.027 nan 8.230 nan 0.000 0.440 148 V N -1.154 118.702 119.914 -0.097 0.000 2.992 148 V HA -0.078 4.042 4.120 0.001 0.000 0.250 148 V C 2.280 178.239 176.094 -0.224 0.000 1.090 148 V CA 1.126 63.352 62.300 -0.123 0.000 1.101 148 V CB 0.039 31.812 31.823 -0.083 0.000 0.743 148 V HN 0.337 nan 8.190 nan 0.000 0.468 149 I N -0.396 119.989 120.570 -0.307 0.000 2.235 149 I HA -0.175 3.996 4.170 0.001 0.000 0.241 149 I C 2.523 178.433 176.117 -0.344 0.000 1.085 149 I CA 1.466 62.548 61.300 -0.364 0.000 1.378 149 I CB -0.410 37.321 38.000 -0.448 0.000 1.076 149 I HN 0.327 nan 8.210 nan 0.000 0.415 150 H N 0.613 119.405 119.070 -0.464 0.000 2.319 150 H HA -0.136 4.420 4.556 0.001 0.000 0.299 150 H C 2.256 177.012 175.328 -0.952 0.000 1.092 150 H CA 1.894 57.544 56.048 -0.664 0.000 1.302 150 H CB -0.705 28.604 29.762 -0.755 0.000 1.373 150 H HN 0.331 nan 8.280 nan 0.000 0.497 151 G N -0.222 108.068 108.800 -0.851 0.000 2.414 151 G HA2 -0.215 3.745 3.960 0.001 0.000 0.215 151 G HA3 -0.215 3.745 3.960 0.001 0.000 0.215 151 G C 1.852 176.644 174.900 -0.178 0.000 1.188 151 G CA 0.830 45.630 45.100 -0.499 0.000 0.783 151 G HN 0.536 nan 8.290 nan 0.000 0.537 152 A N 0.372 123.098 122.820 -0.156 0.000 2.186 152 A HA 0.082 4.402 4.320 0.001 0.000 0.219 152 A C 2.324 179.860 177.584 -0.079 0.000 1.159 152 A CA 2.406 54.394 52.037 -0.082 0.000 0.680 152 A CB -0.590 18.362 19.000 -0.080 0.000 0.787 152 A HN 0.586 nan 8.150 nan 0.000 0.467 153 T N -3.786 110.683 114.554 -0.141 0.000 3.044 153 T HA 0.120 4.470 4.350 0.001 0.000 0.260 153 T C 0.392 175.035 174.700 -0.095 0.000 1.019 153 T CA 0.122 62.150 62.100 -0.121 0.000 0.921 153 T CB -0.184 68.579 68.868 -0.176 0.000 1.053 153 T HN 0.301 nan 8.240 nan 0.000 0.533 154 D N 2.941 123.302 120.400 -0.066 0.000 2.472 154 D HA -0.021 4.619 4.640 0.001 0.000 0.237 154 D C 1.322 177.597 176.300 -0.042 0.000 1.141 154 D CA 0.127 54.143 54.000 0.027 0.000 0.875 154 D CB 1.230 42.168 40.800 0.230 0.000 1.192 154 D HN 0.516 nan 8.370 nan 0.000 0.450 155 K N 2.523 122.818 120.400 -0.176 0.000 2.362 155 K HA -0.170 4.150 4.320 0.001 0.000 0.202 155 K C 1.172 177.451 176.600 -0.534 0.000 1.045 155 K CA 1.312 57.358 56.287 -0.401 0.000 0.936 155 K CB -0.299 31.848 32.500 -0.588 0.000 0.747 155 K HN 0.331 nan 8.250 nan 0.000 0.467 156 F N 1.088 121.069 119.950 0.051 0.000 2.641 156 F HA 0.348 4.876 4.527 0.001 0.000 0.302 156 F C 0.938 176.764 175.800 0.042 0.000 1.098 156 F CA -0.825 57.202 58.000 0.045 0.000 1.318 156 F CB 0.496 39.523 39.000 0.044 0.000 1.035 156 F HN 0.038 nan 8.300 nan 0.000 0.551 157 A N 0.157 123.056 122.820 0.132 0.000 2.269 157 A HA 0.627 4.947 4.320 0.001 0.000 0.319 157 A C -2.269 175.365 177.584 0.084 0.000 1.110 157 A CA -1.701 50.395 52.037 0.098 0.000 0.847 157 A CB -0.154 18.886 19.000 0.066 0.000 1.161 157 A HN -0.053 nan 8.150 nan 0.000 0.497 158 P HA 0.224 nan 4.420 nan 0.000 0.254 158 P C -0.265 177.209 177.300 0.290 0.000 1.186 158 P CA 0.547 63.716 63.100 0.115 0.000 0.868 158 P CB 0.057 31.665 31.700 -0.155 0.000 0.856 159 A N 3.761 126.711 122.820 0.217 0.000 2.548 159 A HA 0.420 4.740 4.320 0.001 0.000 0.247 159 A C 1.653 179.352 177.584 0.191 0.000 1.067 159 A CA 0.785 52.919 52.037 0.163 0.000 0.757 159 A CB -0.796 18.258 19.000 0.089 0.000 0.996 159 A HN 0.812 nan 8.150 nan 0.000 0.504 160 G N 1.040 109.905 108.800 0.110 0.000 2.232 160 G HA2 -0.270 3.691 3.960 0.001 0.000 0.226 160 G HA3 -0.270 3.691 3.960 0.001 0.000 0.226 160 G C 0.581 175.450 174.900 -0.052 0.000 0.996 160 G CA 0.645 45.750 45.100 0.008 0.000 0.626 160 G HN 0.690 nan 8.290 nan 0.000 0.509 161 F N 1.393 121.386 119.950 0.071 0.000 2.473 161 F HA 0.452 4.980 4.527 0.001 0.000 0.294 161 F C 2.871 178.655 175.800 -0.027 0.000 1.103 161 F CA 1.346 59.389 58.000 0.071 0.000 1.442 161 F CB -0.275 38.764 39.000 0.064 0.000 1.097 161 F HN 0.288 nan 8.300 nan 0.000 0.547 162 A N 1.193 124.071 122.820 0.098 0.000 1.957 162 A HA -0.302 4.019 4.320 0.001 0.000 0.224 162 A C -0.237 177.277 177.584 -0.117 0.000 1.287 162 A CA 2.626 54.645 52.037 -0.030 0.000 0.682 162 A CB -2.168 16.788 19.000 -0.073 0.000 0.833 162 A HN 0.244 nan 8.150 nan 0.000 0.482 163 P HA -0.125 nan 4.420 nan 0.000 0.215 163 P C 1.458 178.651 177.300 -0.178 0.000 1.153 163 P CA 1.191 64.018 63.100 -0.455 0.000 0.853 163 P CB -0.116 30.720 31.700 -1.441 0.000 0.788 164 I N -0.705 119.843 120.570 -0.035 0.000 2.133 164 I HA -0.249 3.921 4.170 0.001 0.000 0.238 164 I C 2.388 178.576 176.117 0.119 0.000 1.074 164 I CA 1.453 62.846 61.300 0.156 0.000 1.342 164 I CB -1.100 37.074 38.000 0.289 0.000 1.053 164 I HN -0.095 nan 8.210 nan 0.000 0.404 165 A N 1.445 124.329 122.820 0.106 0.000 1.881 165 A HA -0.260 4.060 4.320 0.001 0.000 0.219 165 A C 2.290 179.899 177.584 0.042 0.000 1.215 165 A CA 2.119 54.196 52.037 0.067 0.000 0.648 165 A CB -1.143 17.880 19.000 0.038 0.000 0.832 165 A HN 0.436 nan 8.150 nan 0.000 0.455 166 I N -0.719 119.847 120.570 -0.006 0.000 2.394 166 I HA -0.147 4.023 4.170 0.001 0.000 0.251 166 I C 2.591 178.795 176.117 0.146 0.000 1.136 166 I CA 0.881 62.164 61.300 -0.028 0.000 1.425 166 I CB -0.564 37.350 38.000 -0.143 0.000 1.079 166 I HN 0.447 nan 8.210 nan 0.000 0.425 167 G N 1.060 109.944 108.800 0.140 0.000 2.404 167 G HA2 -0.147 3.814 3.960 0.001 0.000 0.214 167 G HA3 -0.147 3.814 3.960 0.001 0.000 0.214 167 G C 1.669 176.687 174.900 0.196 0.000 1.189 167 G CA 0.243 45.460 45.100 0.196 0.000 0.789 167 G HN 0.229 nan 8.290 nan 0.000 0.533 168 L N 0.940 122.259 121.223 0.159 0.000 2.191 168 L HA -0.042 4.298 4.340 0.001 0.000 0.212 168 L C 3.350 180.313 176.870 0.154 0.000 1.103 168 L CA 0.800 55.724 54.840 0.141 0.000 0.769 168 L CB -0.259 41.872 42.059 0.120 0.000 0.908 168 L HN 0.307 nan 8.230 nan 0.000 0.438 169 A N -0.105 122.828 122.820 0.188 0.000 1.902 169 A HA -0.231 4.090 4.320 0.001 0.000 0.217 169 A C 2.191 179.942 177.584 0.279 0.000 1.181 169 A CA 1.676 53.851 52.037 0.230 0.000 0.623 169 A CB -0.623 18.526 19.000 0.249 0.000 0.818 169 A HN 0.320 nan 8.150 nan 0.000 0.443 170 L N -0.226 121.202 121.223 0.342 0.000 2.093 170 L HA -0.079 4.261 4.340 0.001 0.000 0.208 170 L C 2.437 179.414 176.870 0.177 0.000 1.085 170 L CA 2.654 57.593 54.840 0.165 0.000 0.755 170 L CB -1.101 41.058 42.059 0.167 0.000 0.904 170 L HN 0.386 nan 8.230 nan 0.000 0.435 171 T N -0.013 114.635 114.554 0.155 0.000 2.622 171 T HA -0.228 4.122 4.350 0.001 0.000 0.266 171 T C 1.820 176.585 174.700 0.109 0.000 1.047 171 T CA 1.794 63.965 62.100 0.118 0.000 1.159 171 T CB -0.584 68.342 68.868 0.096 0.000 0.863 171 T HN 0.356 nan 8.240 nan 0.000 0.422 172 L N 1.335 122.614 121.223 0.093 0.000 2.010 172 L HA -0.148 4.192 4.340 0.001 0.000 0.219 172 L C 2.204 179.089 176.870 0.026 0.000 1.077 172 L CA 1.727 56.604 54.840 0.061 0.000 0.773 172 L CB -0.841 41.258 42.059 0.067 0.000 0.892 172 L HN 0.325 nan 8.230 nan 0.000 0.436 173 I N -1.132 119.444 120.570 0.010 0.000 2.194 173 I HA -0.370 3.800 4.170 0.001 0.000 0.246 173 I C 2.359 178.361 176.117 -0.193 0.000 1.093 173 I CA 1.720 62.959 61.300 -0.103 0.000 1.355 173 I CB -0.527 37.363 38.000 -0.183 0.000 1.046 173 I HN 0.423 nan 8.210 nan 0.000 0.413 174 H N 0.170 119.135 119.070 -0.175 0.000 2.395 174 H HA -0.018 4.539 4.556 0.001 0.000 0.299 174 H C 2.177 177.407 175.328 -0.163 0.000 1.070 174 H CA 1.071 56.987 56.048 -0.219 0.000 1.356 174 H CB -0.041 29.588 29.762 -0.222 0.000 1.401 174 H HN 0.205 nan 8.280 nan 0.000 0.524 175 L N -0.113 121.123 121.223 0.023 0.000 2.265 175 L HA -0.150 4.190 4.340 0.001 0.000 0.215 175 L C 1.614 178.458 176.870 -0.044 0.000 1.117 175 L CA 0.952 55.796 54.840 0.007 0.000 0.782 175 L CB -0.191 41.887 42.059 0.032 0.000 0.914 175 L HN 0.352 nan 8.230 nan 0.000 0.441 176 I N -1.348 119.172 120.570 -0.083 0.000 2.385 176 I HA -0.140 4.030 4.170 0.001 0.000 0.244 176 I C 2.329 178.342 176.117 -0.174 0.000 1.089 176 I CA 1.189 62.426 61.300 -0.106 0.000 1.410 176 I CB -0.120 37.821 38.000 -0.097 0.000 1.117 176 I HN 0.180 nan 8.210 nan 0.000 0.429 177 S N 0.284 115.844 115.700 -0.233 0.000 2.535 177 S HA 0.219 4.689 4.470 0.001 0.000 0.214 177 S C 1.828 176.234 174.600 -0.324 0.000 0.980 177 S CA -0.210 57.824 58.200 -0.276 0.000 0.907 177 S CB -0.388 62.651 63.200 -0.269 0.000 0.790 177 S HN 0.284 nan 8.310 nan 0.000 0.510 178 I N 2.393 122.732 120.570 -0.385 0.000 2.151 178 I HA -0.111 4.059 4.170 0.001 0.000 0.243 178 I C -0.960 174.852 176.117 -0.508 0.000 1.080 178 I CA 1.268 62.254 61.300 -0.524 0.000 1.339 178 I CB -1.361 36.146 38.000 -0.822 0.000 1.039 178 I HN 0.234 nan 8.210 nan 0.000 0.409 179 P HA -0.082 nan 4.420 nan 0.000 0.228 179 P C 1.540 178.815 177.300 -0.041 0.000 1.151 179 P CA 0.929 63.954 63.100 -0.125 0.000 0.770 179 P CB 0.155 31.882 31.700 0.044 0.000 0.786 180 V N -1.115 118.651 119.914 -0.246 0.000 2.490 180 V HA -0.030 4.090 4.120 0.001 0.000 0.238 180 V C 1.885 177.973 176.094 -0.010 0.000 1.056 180 V CA 2.280 64.428 62.300 -0.255 0.000 1.075 180 V CB -0.967 30.575 31.823 -0.469 0.000 0.746 180 V HN 0.184 nan 8.190 nan 0.000 0.479 181 T N -4.532 110.002 114.554 -0.034 0.000 3.170 181 T HA 0.259 4.609 4.350 0.001 0.000 0.288 181 T C 0.574 175.244 174.700 -0.049 0.000 0.992 181 T CA 0.454 62.605 62.100 0.084 0.000 0.909 181 T CB -0.368 68.672 68.868 0.288 0.000 1.133 181 T HN 0.443 nan 8.240 nan 0.000 0.530 182 N N 0.710 119.327 118.700 -0.138 0.000 2.909 182 N HA -0.185 4.555 4.740 0.001 0.000 0.242 182 N C -1.149 174.187 175.510 -0.290 0.000 0.975 182 N CA 0.597 53.538 53.050 -0.182 0.000 0.921 182 N CB -1.615 36.826 38.487 -0.076 0.000 1.112 182 N HN 0.610 nan 8.380 nan 0.000 0.581 183 T N -1.137 113.217 114.554 -0.334 0.000 0.877 183 T HA -0.191 4.159 4.350 0.001 0.000 0.737 183 T C 0.554 174.954 174.700 -0.499 0.000 0.986 183 T CA 0.945 62.737 62.100 -0.513 0.000 3.897 183 T CB -0.516 67.755 68.868 -0.995 0.000 2.204 183 T HN 0.482 nan 8.240 nan 0.000 0.386 184 S N 1.751 117.260 115.700 -0.318 0.000 2.696 184 S HA 0.347 4.817 4.470 0.001 0.000 0.172 184 S C 1.421 175.854 174.600 -0.277 0.000 0.767 184 S CA 0.757 58.805 58.200 -0.253 0.000 0.856 184 S CB 0.163 63.352 63.200 -0.018 0.000 0.782 184 S HN 1.583 nan 8.310 nan 0.000 0.582 185 V N 2.732 122.526 119.914 -0.200 0.000 5.175 185 V HA -0.131 3.990 4.120 0.001 0.000 0.279 185 V C -0.354 175.606 176.094 -0.224 0.000 0.571 185 V CA 1.176 63.336 62.300 -0.233 0.000 0.694 185 V CB -2.191 29.417 31.823 -0.359 0.000 0.525 185 V HN 0.751 nan 8.190 nan 0.000 1.093 186 N N -1.221 117.363 118.700 -0.193 0.000 3.547 186 N HA 0.181 4.922 4.740 0.001 0.000 0.203 186 N C -1.885 173.450 175.510 -0.291 0.000 1.410 186 N CA -0.541 52.401 53.050 -0.181 0.000 0.811 186 N CB 1.907 40.328 38.487 -0.110 0.000 1.665 186 N HN -0.025 nan 8.380 nan 0.000 0.686 187 P HA -0.065 nan 4.420 nan 0.000 0.218 187 P C 1.144 177.945 177.300 -0.832 0.000 1.148 187 P CA 1.409 63.868 63.100 -1.068 0.000 0.822 187 P CB 0.431 30.989 31.700 -1.904 0.000 0.784 188 A N 0.376 122.928 122.820 -0.447 0.000 1.841 188 A HA -0.246 4.074 4.320 0.001 0.000 0.216 188 A C 2.442 180.004 177.584 -0.037 0.000 1.199 188 A CA 1.773 53.749 52.037 -0.103 0.000 0.621 188 A CB -1.366 17.646 19.000 0.020 0.000 0.835 188 A HN -0.009 nan 8.150 nan 0.000 0.445 189 R N 0.154 120.627 120.500 -0.046 0.000 2.096 189 R HA -0.146 4.194 4.340 0.001 0.000 0.240 189 R C 2.212 178.480 176.300 -0.053 0.000 1.139 189 R CA 2.208 58.298 56.100 -0.017 0.000 0.952 189 R CB -0.747 29.571 30.300 0.030 0.000 0.854 189 R HN 0.487 nan 8.270 nan 0.000 0.436 190 S N -0.055 115.571 115.700 -0.122 0.000 2.400 190 S HA -0.112 4.359 4.470 0.001 0.000 0.232 190 S C 1.818 176.404 174.600 -0.022 0.000 1.025 190 S CA 1.803 59.916 58.200 -0.145 0.000 0.993 190 S CB -0.228 62.850 63.200 -0.203 0.000 0.808 190 S HN 0.498 nan 8.310 nan 0.000 0.478 191 T N 2.301 116.896 114.554 0.069 0.000 2.643 191 T HA 0.021 4.372 4.350 0.001 0.000 0.256 191 T C 2.225 177.026 174.700 0.167 0.000 1.061 191 T CA 1.140 63.362 62.100 0.203 0.000 1.163 191 T CB -0.801 68.283 68.868 0.360 0.000 0.865 191 T HN 0.429 nan 8.240 nan 0.000 0.407 192 A N 1.664 124.577 122.820 0.155 0.000 1.900 192 A HA -0.251 4.069 4.320 0.001 0.000 0.225 192 A C 2.618 180.339 177.584 0.230 0.000 1.414 192 A CA 3.435 55.577 52.037 0.175 0.000 0.702 192 A CB -1.595 17.448 19.000 0.072 0.000 0.845 192 A HN 0.616 nan 8.150 nan 0.000 0.478 193 V N -2.765 117.203 119.914 0.089 0.000 2.548 193 V HA 0.134 4.254 4.120 0.001 0.000 0.249 193 V C 2.601 178.821 176.094 0.211 0.000 1.055 193 V CA 1.695 64.062 62.300 0.112 0.000 1.065 193 V CB -1.628 30.076 31.823 -0.197 0.000 0.681 193 V HN 0.762 nan 8.190 nan 0.000 0.462 194 A N 1.003 123.866 122.820 0.072 0.000 1.940 194 A HA -0.134 4.186 4.320 0.001 0.000 0.219 194 A C 2.195 179.806 177.584 0.044 0.000 1.176 194 A CA 2.322 54.345 52.037 -0.023 0.000 0.631 194 A CB -0.723 18.266 19.000 -0.018 0.000 0.814 194 A HN 0.590 nan 8.150 nan 0.000 0.446 195 I N -1.740 118.921 120.570 0.151 0.000 2.099 195 I HA -0.279 3.891 4.170 0.001 0.000 0.239 195 I C 2.244 178.370 176.117 0.015 0.000 1.066 195 I CA 1.680 63.026 61.300 0.077 0.000 1.324 195 I CB -0.434 37.636 38.000 0.117 0.000 1.037 195 I HN 0.336 nan 8.210 nan 0.000 0.401 196 F N 0.201 120.194 119.950 0.071 0.000 2.234 196 F HA -0.172 4.356 4.527 0.001 0.000 0.299 196 F C 2.626 178.436 175.800 0.017 0.000 1.087 196 F CA 0.937 58.947 58.000 0.017 0.000 1.340 196 F CB -0.845 38.220 39.000 0.109 0.000 1.031 196 F HN 0.102 nan 8.300 nan 0.000 0.500 197 Q N 0.638 120.596 119.800 0.263 0.000 1.985 197 Q HA -0.175 4.165 4.340 0.001 0.000 0.207 197 Q C 2.338 178.292 176.000 -0.077 0.000 0.996 197 Q CA 2.187 58.014 55.803 0.041 0.000 0.851 197 Q CB -0.886 27.752 28.738 -0.166 0.000 0.921 197 Q HN 0.535 nan 8.270 nan 0.000 0.418 198 G N -1.683 107.043 108.800 -0.124 0.000 2.363 198 G HA2 -0.309 3.651 3.960 0.001 0.000 0.238 198 G HA3 -0.309 3.651 3.960 0.001 0.000 0.238 198 G C 0.760 175.583 174.900 -0.128 0.000 1.062 198 G CA 1.028 46.058 45.100 -0.118 0.000 0.629 198 G HN 0.767 nan 8.290 nan 0.000 0.514 199 G N 0.106 108.797 108.800 -0.181 0.000 3.197 199 G HA2 0.323 4.283 3.960 0.001 0.000 0.167 199 G HA3 0.323 4.283 3.960 0.001 0.000 0.167 199 G C 1.478 176.281 174.900 -0.162 0.000 1.914 199 G CA 0.996 46.038 45.100 -0.097 0.000 0.956 199 G HN 0.854 nan 8.290 nan 0.000 0.480 200 W N 0.921 122.160 121.300 -0.101 0.000 2.364 200 W HA 0.023 4.684 4.660 0.001 0.000 0.281 200 W C 2.090 178.524 176.519 -0.142 0.000 1.219 200 W CA 1.290 58.511 57.345 -0.206 0.000 1.220 200 W CB -1.311 27.758 29.460 -0.653 0.000 1.127 200 W HN 0.355 nan 8.180 nan 0.000 0.556 201 A N 1.726 123.837 122.820 -1.181 0.000 1.948 201 A HA -0.194 4.126 4.320 0.001 0.000 0.220 201 A C 2.186 179.625 177.584 -0.241 0.000 1.177 201 A CA 2.264 53.748 52.037 -0.922 0.000 0.636 201 A CB -0.778 17.695 19.000 -0.878 0.000 0.815 201 A HN 0.234 nan 8.150 nan 0.000 0.449 202 L N -0.823 120.316 121.223 -0.140 0.000 2.127 202 L HA -0.036 4.305 4.340 0.001 0.000 0.203 202 L C 2.306 179.270 176.870 0.157 0.000 1.080 202 L CA 1.749 56.611 54.840 0.037 0.000 0.768 202 L CB -1.845 40.221 42.059 0.012 0.000 0.924 202 L HN 0.485 nan 8.230 nan 0.000 0.444 203 E N -0.067 120.218 120.200 0.141 0.000 2.085 203 E HA -0.235 4.116 4.350 0.001 0.000 0.194 203 E C 1.970 178.832 176.600 0.437 0.000 0.994 203 E CA 1.296 57.841 56.400 0.241 0.000 0.801 203 E CB -0.019 29.800 29.700 0.199 0.000 0.743 203 E HN 0.563 nan 8.360 nan 0.000 0.453 204 Q N -0.009 120.040 119.800 0.415 0.000 2.392 204 Q HA 0.092 4.432 4.340 0.001 0.000 0.203 204 Q C 2.148 178.478 176.000 0.550 0.000 0.917 204 Q CA -0.089 56.041 55.803 0.544 0.000 0.939 204 Q CB 0.246 29.225 28.738 0.403 0.000 1.063 204 Q HN 0.311 nan 8.270 nan 0.000 0.516 205 L N 1.815 123.331 121.223 0.489 0.000 2.081 205 L HA -0.187 4.154 4.340 0.001 0.000 0.212 205 L C 2.380 179.572 176.870 0.538 0.000 1.080 205 L CA 1.369 56.514 54.840 0.508 0.000 0.754 205 L CB -0.403 41.884 42.059 0.380 0.000 0.893 205 L HN 0.490 nan 8.230 nan 0.000 0.433 206 W N -0.316 121.243 121.300 0.432 0.000 2.304 206 W HA -0.343 4.318 4.660 0.001 0.000 0.315 206 W C 2.121 178.866 176.519 0.378 0.000 1.233 206 W CA 1.229 58.790 57.345 0.360 0.000 1.261 206 W CB -1.971 27.629 29.460 0.234 0.000 1.150 206 W HN 0.257 nan 8.180 nan 0.000 0.494 207 F N 1.395 120.424 119.950 -1.536 0.000 2.154 207 F HA -0.213 4.315 4.527 0.001 0.000 0.301 207 F C 1.944 177.200 175.800 -0.907 0.000 1.087 207 F CA 2.151 59.105 58.000 -1.743 0.000 1.274 207 F CB -0.812 37.147 39.000 -1.735 0.000 1.009 207 F HN -0.244 nan 8.300 nan 0.000 0.485 208 F N -2.245 117.632 119.950 -0.123 0.000 2.811 208 F HA 0.007 4.534 4.527 0.001 0.000 0.301 208 F C 1.313 176.971 175.800 -0.237 0.000 1.151 208 F CA 0.228 58.144 58.000 -0.140 0.000 1.412 208 F CB -0.760 38.221 39.000 -0.031 0.000 1.113 208 F HN -0.004 nan 8.300 nan 0.000 0.579 209 W N -1.275 120.017 121.300 -0.015 0.000 2.783 209 W HA 0.059 4.720 4.660 0.001 0.000 0.287 209 W C 2.479 178.956 176.519 -0.071 0.000 1.085 209 W CA 1.025 58.374 57.345 0.006 0.000 1.646 209 W CB -1.048 28.456 29.460 0.073 0.000 1.135 209 W HN -0.267 nan 8.180 nan 0.000 0.548 210 V N 0.389 120.393 119.914 0.150 0.000 2.231 210 V HA -0.295 3.825 4.120 0.001 0.000 0.248 210 V C 1.772 177.775 176.094 -0.151 0.000 1.054 210 V CA 2.590 64.905 62.300 0.025 0.000 1.015 210 V CB -1.031 30.823 31.823 0.051 0.000 0.638 210 V HN 0.038 nan 8.190 nan 0.000 0.444 211 V N 0.710 120.369 119.914 -0.425 0.000 2.255 211 V HA -0.168 3.952 4.120 0.001 0.000 0.247 211 V C 0.368 176.295 176.094 -0.279 0.000 1.051 211 V CA 3.037 65.043 62.300 -0.490 0.000 1.018 211 V CB -2.058 29.186 31.823 -0.964 0.000 0.641 211 V HN 0.519 nan 8.190 nan 0.000 0.445 212 P HA -0.103 nan 4.420 nan 0.000 0.215 212 P C 1.866 179.124 177.300 -0.069 0.000 1.157 212 P CA 1.524 64.540 63.100 -0.140 0.000 0.863 212 P CB -0.051 31.562 31.700 -0.144 0.000 0.787 213 I N -1.291 119.258 120.570 -0.034 0.000 2.226 213 I HA -0.210 3.961 4.170 0.001 0.000 0.245 213 I C 2.184 178.325 176.117 0.041 0.000 1.100 213 I CA 1.296 62.620 61.300 0.040 0.000 1.374 213 I CB -0.774 37.295 38.000 0.115 0.000 1.057 213 I HN -0.159 nan 8.210 nan 0.000 0.413 214 V N 1.211 121.127 119.914 0.004 0.000 2.220 214 V HA -0.255 3.866 4.120 0.001 0.000 0.246 214 V C 2.676 178.766 176.094 -0.008 0.000 1.049 214 V CA 2.379 64.680 62.300 0.002 0.000 1.003 214 V CB -1.534 30.266 31.823 -0.038 0.000 0.634 214 V HN 0.561 nan 8.190 nan 0.000 0.444 215 G N 0.018 108.793 108.800 -0.042 0.000 2.553 215 G HA2 -0.282 3.679 3.960 0.001 0.000 0.218 215 G HA3 -0.282 3.679 3.960 0.001 0.000 0.218 215 G C 1.683 176.579 174.900 -0.006 0.000 1.195 215 G CA 1.298 46.377 45.100 -0.035 0.000 0.779 215 G HN 0.654 nan 8.290 nan 0.000 0.577 216 G N 1.026 109.834 108.800 0.013 0.000 2.547 216 G HA2 -0.287 3.674 3.960 0.001 0.000 0.221 216 G HA3 -0.287 3.674 3.960 0.001 0.000 0.221 216 G C 1.646 176.566 174.900 0.034 0.000 1.140 216 G CA 1.241 46.366 45.100 0.042 0.000 0.760 216 G HN 0.382 nan 8.290 nan 0.000 0.583 217 I N 1.403 122.000 120.570 0.046 0.000 2.286 217 I HA -0.072 4.098 4.170 0.001 0.000 0.245 217 I C 2.833 178.938 176.117 -0.020 0.000 1.104 217 I CA 0.530 61.855 61.300 0.042 0.000 1.397 217 I CB -1.099 36.954 38.000 0.089 0.000 1.072 217 I HN 0.114 nan 8.210 nan 0.000 0.417 218 I N 1.459 122.018 120.570 -0.017 0.000 2.185 218 I HA -0.234 3.937 4.170 0.001 0.000 0.246 218 I C 2.665 178.746 176.117 -0.059 0.000 1.088 218 I CA 1.939 63.219 61.300 -0.034 0.000 1.347 218 I CB -2.102 35.882 38.000 -0.027 0.000 1.041 218 I HN 0.222 nan 8.210 nan 0.000 0.415 219 G N 0.276 109.039 108.800 -0.063 0.000 2.448 219 G HA2 -0.052 3.908 3.960 0.001 0.000 0.218 219 G HA3 -0.052 3.908 3.960 0.001 0.000 0.218 219 G C 1.721 176.477 174.900 -0.240 0.000 1.135 219 G CA 0.728 45.771 45.100 -0.095 0.000 0.784 219 G HN 0.501 nan 8.290 nan 0.000 0.543 220 G N 0.896 109.520 108.800 -0.294 0.000 2.396 220 G HA2 -0.057 3.903 3.960 0.001 0.000 0.214 220 G HA3 -0.057 3.903 3.960 0.001 0.000 0.214 220 G C 1.749 176.448 174.900 -0.335 0.000 1.166 220 G CA 0.458 45.209 45.100 -0.582 0.000 0.793 220 G HN 0.396 nan 8.290 nan 0.000 0.533 221 L N 0.438 121.549 121.223 -0.186 0.000 2.093 221 L HA 0.005 4.345 4.340 0.001 0.000 0.208 221 L C 2.774 179.581 176.870 -0.106 0.000 1.085 221 L CA 0.194 54.956 54.840 -0.130 0.000 0.755 221 L CB -0.372 41.629 42.059 -0.096 0.000 0.904 221 L HN 0.087 nan 8.230 nan 0.000 0.435 222 I N -0.448 120.063 120.570 -0.097 0.000 2.127 222 I HA -0.361 3.809 4.170 0.001 0.000 0.241 222 I C 2.541 178.616 176.117 -0.069 0.000 1.075 222 I CA 2.021 63.279 61.300 -0.069 0.000 1.334 222 I CB -0.763 37.210 38.000 -0.044 0.000 1.040 222 I HN 0.266 nan 8.210 nan 0.000 0.405 223 Y N 1.351 121.546 120.300 -0.176 0.000 2.263 223 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 223 Y C 2.825 178.670 175.900 -0.091 0.000 1.130 223 Y CA 1.508 59.530 58.100 -0.130 0.000 1.179 223 Y CB -0.231 38.135 38.460 -0.157 0.000 0.998 223 Y HN 0.009 nan 8.280 nan 0.000 0.532 224 R N -0.618 119.873 120.500 -0.015 0.000 2.115 224 R HA -0.100 4.240 4.340 0.001 0.000 0.230 224 R C 1.450 177.700 176.300 -0.083 0.000 1.111 224 R CA 1.850 57.941 56.100 -0.015 0.000 0.976 224 R CB -0.217 30.068 30.300 -0.026 0.000 0.870 224 R HN 0.331 nan 8.270 nan 0.000 0.445 225 T N 0.688 115.180 114.554 -0.104 0.000 2.818 225 T HA 0.017 4.368 4.350 0.001 0.000 0.246 225 T C 1.538 176.167 174.700 -0.118 0.000 1.036 225 T CA 0.853 62.895 62.100 -0.096 0.000 1.160 225 T CB 0.003 68.823 68.868 -0.080 0.000 0.869 225 T HN 0.110 nan 8.240 nan 0.000 0.419 226 L N 0.377 121.519 121.223 -0.135 0.000 2.463 226 L HA 0.377 4.718 4.340 0.001 0.000 0.219 226 L C 0.173 176.916 176.870 -0.211 0.000 1.088 226 L CA 0.066 54.822 54.840 -0.140 0.000 0.849 226 L CB -0.684 41.314 42.059 -0.103 0.000 1.012 226 L HN 0.088 nan 8.230 nan 0.000 0.468 227 L N 0.000 121.018 121.223 -0.342 0.000 2.949 227 L HA 0.000 4.340 4.340 0.001 0.000 0.249 227 L CA 0.000 54.476 54.840 -0.606 0.000 0.813 227 L CB 0.000 41.774 42.059 -0.475 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502