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 1woz_1_A DATA FIRST_RESID 19 DATA SEQUENCE GKDSPLVNFL GDLDELNSFI GFAISKIPWE DXKKDLERVQ VELFEIGEDL DATA SEQUENCE STQSSKKKID EKYVKWLEER TVEYRKESGP VKLFVIPGGS EEASVLHVTR DATA SEQUENCE SVARRVERNA VKYTKELPEI NRXIIVYLNR LSSLLFAXAL VANKRRNVSE DATA SEQUENCE KIYDIGKFW 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 19 G C 0.000 174.895 174.900 -0.008 0.000 0.946 19 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 20 K N 0.953 121.349 120.400 -0.007 0.000 2.419 20 K HA 0.581 4.904 4.320 0.004 0.000 0.246 20 K C 0.864 177.460 176.600 -0.007 0.000 1.037 20 K CA 0.140 56.422 56.287 -0.009 0.000 0.982 20 K CB 0.797 33.294 32.500 -0.005 0.000 1.283 20 K HN 0.432 nan 8.250 nan 0.000 0.500 21 D N -0.561 119.835 120.400 -0.007 0.000 2.946 21 D HA -0.174 4.468 4.640 0.004 0.000 0.202 21 D C -0.588 175.709 176.300 -0.005 0.000 1.068 21 D CA 1.448 55.449 54.000 0.000 0.000 1.011 21 D CB -1.448 39.357 40.800 0.007 0.000 1.105 21 D HN 0.540 nan 8.370 nan 0.000 0.425 22 S N -1.096 114.593 115.700 -0.019 0.000 2.589 22 S HA 0.464 4.936 4.470 0.004 0.000 0.265 22 S C -1.374 173.187 174.600 -0.066 0.000 1.342 22 S CA -0.376 57.809 58.200 -0.026 0.000 1.005 22 S CB 1.592 64.776 63.200 -0.027 0.000 0.909 22 S HN -0.083 nan 8.310 nan 0.000 0.555 23 P HA -0.073 nan 4.420 nan 0.000 0.215 23 P C 1.697 178.815 177.300 -0.303 0.000 1.153 23 P CA 0.469 63.463 63.100 -0.177 0.000 0.853 23 P CB -0.047 31.645 31.700 -0.013 0.000 0.788 24 L N -0.453 120.692 121.223 -0.130 0.000 2.017 24 L HA -0.135 4.208 4.340 0.004 0.000 0.208 24 L C 2.150 178.952 176.870 -0.113 0.000 1.073 24 L CA 1.916 56.697 54.840 -0.097 0.000 0.745 24 L CB -1.223 40.800 42.059 -0.059 0.000 0.894 24 L HN -0.195 nan 8.230 nan 0.000 0.432 25 V N 0.371 120.227 119.914 -0.097 0.000 2.343 25 V HA -0.289 3.833 4.120 0.004 0.000 0.247 25 V C 2.448 178.493 176.094 -0.081 0.000 1.051 25 V CA 1.993 64.250 62.300 -0.072 0.000 1.036 25 V CB -0.946 30.849 31.823 -0.047 0.000 0.654 25 V HN 0.542 nan 8.190 nan 0.000 0.451 26 N N -0.506 118.110 118.700 -0.140 0.000 2.142 26 N HA -0.141 4.602 4.740 0.004 0.000 0.186 26 N C 1.877 177.304 175.510 -0.138 0.000 1.023 26 N CA 1.611 54.583 53.050 -0.129 0.000 0.852 26 N CB -0.279 38.131 38.487 -0.128 0.000 0.998 26 N HN 0.563 nan 8.380 nan 0.000 0.424 27 F N 1.765 121.352 119.950 -0.606 0.000 2.102 27 F HA -0.126 4.403 4.527 0.003 0.000 0.298 27 F C 2.203 177.921 175.800 -0.136 0.000 1.105 27 F CA 0.625 58.395 58.000 -0.383 0.000 1.239 27 F CB 0.045 38.787 39.000 -0.431 0.000 0.991 27 F HN -0.048 nan 8.300 nan 0.000 0.474 28 L N -0.192 121.046 121.223 0.026 0.000 2.083 28 L HA -0.191 4.151 4.340 0.004 0.000 0.209 28 L C 2.768 179.631 176.870 -0.013 0.000 1.083 28 L CA 1.255 56.057 54.840 -0.064 0.000 0.752 28 L CB -1.408 40.593 42.059 -0.098 0.000 0.899 28 L HN 0.266 nan 8.230 nan 0.000 0.433 29 G N -0.399 108.411 108.800 0.018 0.000 2.418 29 G HA2 -0.238 3.725 3.960 0.004 0.000 0.217 29 G HA3 -0.238 3.725 3.960 0.004 0.000 0.217 29 G C 1.138 176.084 174.900 0.076 0.000 1.158 29 G CA 0.761 45.880 45.100 0.032 0.000 0.771 29 G HN 0.289 nan 8.290 nan 0.000 0.545 30 D N 0.512 120.997 120.400 0.142 0.000 2.144 30 D HA -0.051 4.592 4.640 0.004 0.000 0.199 30 D C 2.633 179.033 176.300 0.166 0.000 0.984 30 D CA 0.395 54.504 54.000 0.181 0.000 0.834 30 D CB -0.239 40.716 40.800 0.258 0.000 0.955 30 D HN 0.290 nan 8.370 nan 0.000 0.465 31 L N 0.533 121.848 121.223 0.152 0.000 2.046 31 L HA -0.189 4.153 4.340 0.004 0.000 0.208 31 L C 2.175 179.041 176.870 -0.006 0.000 1.077 31 L CA 1.184 56.063 54.840 0.064 0.000 0.747 31 L CB -0.299 41.728 42.059 -0.054 0.000 0.896 31 L HN -0.033 nan 8.230 nan 0.000 0.432 32 D N 0.010 120.387 120.400 -0.037 0.000 2.117 32 D HA -0.254 4.388 4.640 0.004 0.000 0.197 32 D C 2.082 178.399 176.300 0.029 0.000 0.987 32 D CA 1.338 55.304 54.000 -0.056 0.000 0.829 32 D CB 0.120 40.887 40.800 -0.055 0.000 0.961 32 D HN 0.291 nan 8.370 nan 0.000 0.460 33 E N -0.779 119.471 120.200 0.083 0.000 2.051 33 E HA -0.194 4.158 4.350 0.004 0.000 0.192 33 E C 2.160 178.926 176.600 0.276 0.000 0.991 33 E CA 0.857 57.352 56.400 0.159 0.000 0.799 33 E CB -0.234 29.584 29.700 0.197 0.000 0.748 33 E HN 0.301 nan 8.360 nan 0.000 0.449 34 L N 1.739 123.101 121.223 0.232 0.000 2.017 34 L HA -0.183 4.159 4.340 0.004 0.000 0.208 34 L C 1.997 179.005 176.870 0.230 0.000 1.073 34 L CA 1.978 56.968 54.840 0.251 0.000 0.745 34 L CB -0.880 41.285 42.059 0.177 0.000 0.894 34 L HN 0.132 nan 8.230 nan 0.000 0.432 35 N N -0.755 118.028 118.700 0.138 0.000 2.149 35 N HA -0.163 4.579 4.740 0.004 0.000 0.188 35 N C 1.842 177.432 175.510 0.133 0.000 1.019 35 N CA 1.566 54.686 53.050 0.117 0.000 0.857 35 N CB -0.173 38.321 38.487 0.012 0.000 0.997 35 N HN 0.471 nan 8.380 nan 0.000 0.426 36 S N -0.526 115.229 115.700 0.093 0.000 2.371 36 S HA 0.007 4.479 4.470 0.004 0.000 0.224 36 S C 1.702 176.312 174.600 0.017 0.000 1.029 36 S CA 0.565 58.774 58.200 0.015 0.000 0.978 36 S CB -0.355 62.787 63.200 -0.097 0.000 0.833 36 S HN 0.310 nan 8.310 nan 0.000 0.466 37 F N 1.638 121.662 119.950 0.123 0.000 2.171 37 F HA 0.005 4.534 4.527 0.003 0.000 0.300 37 F C 1.995 177.912 175.800 0.194 0.000 1.090 37 F CA 0.680 58.789 58.000 0.182 0.000 1.293 37 F CB -0.498 38.589 39.000 0.144 0.000 1.013 37 F HN 0.147 nan 8.300 nan 0.000 0.486 38 I N -0.566 120.190 120.570 0.311 0.000 2.226 38 I HA -0.239 3.933 4.170 0.004 0.000 0.245 38 I C 2.738 178.966 176.117 0.185 0.000 1.100 38 I CA 1.452 62.887 61.300 0.224 0.000 1.374 38 I CB -1.076 37.043 38.000 0.199 0.000 1.057 38 I HN 0.184 nan 8.210 nan 0.000 0.413 39 G N 0.336 109.242 108.800 0.178 0.000 2.442 39 G HA2 -0.309 3.654 3.960 0.004 0.000 0.219 39 G HA3 -0.309 3.654 3.960 0.004 0.000 0.219 39 G C 1.681 176.687 174.900 0.176 0.000 1.141 39 G CA 0.532 45.722 45.100 0.150 0.000 0.763 39 G HN 0.405 nan 8.290 nan 0.000 0.554 40 F N 1.967 121.936 119.950 0.032 0.000 2.146 40 F HA 0.087 4.616 4.527 0.004 0.000 0.298 40 F C 2.863 178.696 175.800 0.055 0.000 1.096 40 F CA 1.260 59.273 58.000 0.022 0.000 1.275 40 F CB 0.063 39.058 39.000 -0.008 0.000 1.008 40 F HN 0.239 nan 8.300 nan 0.000 0.480 41 A N 1.026 123.842 122.820 -0.006 0.000 1.908 41 A HA -0.192 4.130 4.320 0.004 0.000 0.218 41 A C 2.149 179.674 177.584 -0.098 0.000 1.181 41 A CA 1.992 53.960 52.037 -0.115 0.000 0.627 41 A CB -1.243 17.771 19.000 0.023 0.000 0.818 41 A HN 0.534 nan 8.150 nan 0.000 0.445 42 I N 0.698 121.263 120.570 -0.007 0.000 2.208 42 I HA -0.282 3.890 4.170 0.004 0.000 0.245 42 I C 2.846 178.935 176.117 -0.046 0.000 1.097 42 I CA 1.731 63.033 61.300 0.003 0.000 1.363 42 I CB -0.291 37.741 38.000 0.054 0.000 1.051 42 I HN 0.526 nan 8.210 nan 0.000 0.413 43 S N 0.390 116.060 115.700 -0.049 0.000 2.469 43 S HA -0.104 4.368 4.470 0.004 0.000 0.238 43 S C 1.736 176.251 174.600 -0.141 0.000 0.998 43 S CA 0.781 58.946 58.200 -0.059 0.000 0.957 43 S CB -0.126 63.083 63.200 0.016 0.000 0.764 43 S HN 0.326 nan 8.310 nan 0.000 0.514 44 K N 0.394 120.650 120.400 -0.240 0.000 2.358 44 K HA 0.428 4.750 4.320 0.004 0.000 0.197 44 K C -0.002 176.440 176.600 -0.265 0.000 1.025 44 K CA -0.001 56.119 56.287 -0.278 0.000 1.104 44 K CB 0.304 32.548 32.500 -0.426 0.000 0.855 44 K HN 0.472 nan 8.250 nan 0.000 0.531 45 I N 3.699 124.126 120.570 -0.238 0.000 2.354 45 I HA 0.117 4.289 4.170 0.004 0.000 0.292 45 I C -1.514 174.374 176.117 -0.381 0.000 0.989 45 I CA -1.910 59.200 61.300 -0.316 0.000 1.188 45 I CB 2.197 40.144 38.000 -0.087 0.000 1.342 45 I HN -0.187 nan 8.210 nan 0.000 0.457 46 P HA 0.000 nan 4.420 nan 0.000 0.251 46 P C -0.437 176.614 177.300 -0.415 0.000 1.223 46 P CA 0.364 63.124 63.100 -0.566 0.000 0.796 46 P CB 0.326 31.626 31.700 -0.667 0.000 1.068 47 W N 1.583 122.893 121.300 0.016 0.000 2.322 47 W HA 0.179 4.842 4.660 0.004 0.000 0.307 47 W C 1.167 177.717 176.519 0.051 0.000 1.220 47 W CA -0.471 56.896 57.345 0.036 0.000 1.210 47 W CB 0.561 30.049 29.460 0.047 0.000 1.223 47 W HN 0.015 nan 8.180 nan 0.000 0.511 48 E N 1.203 121.547 120.200 0.241 0.000 2.150 48 E HA -0.149 4.203 4.350 0.004 0.000 0.193 48 E C 0.736 177.450 176.600 0.190 0.000 0.985 48 E CA 1.091 57.591 56.400 0.167 0.000 0.814 48 E CB -0.215 29.557 29.700 0.121 0.000 0.752 48 E HN 0.513 nan 8.360 nan 0.000 0.466 52 K N 1.869 122.370 120.400 0.167 0.000 2.032 52 K HA -0.180 4.143 4.320 0.004 0.000 0.209 52 K C 0.970 177.706 176.600 0.227 0.000 1.048 52 K CA 2.374 58.759 56.287 0.164 0.000 0.927 52 K CB 0.005 32.598 32.500 0.156 0.000 0.712 52 K HN 0.052 nan 8.250 nan 0.000 0.441 53 D N 0.966 121.559 120.400 0.322 0.000 2.097 53 D HA -0.155 4.488 4.640 0.004 0.000 0.195 53 D C 2.076 178.641 176.300 0.442 0.000 0.989 53 D CA 1.108 55.409 54.000 0.502 0.000 0.827 53 D CB -0.195 40.892 40.800 0.479 0.000 0.966 53 D HN 0.251 nan 8.370 nan 0.000 0.456 54 L N 0.702 122.097 121.223 0.287 0.000 2.093 54 L HA -0.138 4.204 4.340 0.004 0.000 0.208 54 L C 2.311 179.311 176.870 0.218 0.000 1.085 54 L CA 1.052 56.035 54.840 0.238 0.000 0.755 54 L CB -0.307 41.851 42.059 0.166 0.000 0.904 54 L HN -0.004 nan 8.230 nan 0.000 0.435 55 E N -0.216 120.090 120.200 0.177 0.000 2.110 55 E HA -0.254 4.099 4.350 0.004 0.000 0.193 55 E C 2.244 178.918 176.600 0.124 0.000 0.988 55 E CA 0.905 57.386 56.400 0.135 0.000 0.804 55 E CB -0.037 29.720 29.700 0.096 0.000 0.745 55 E HN 0.322 nan 8.360 nan 0.000 0.458 56 R N 0.683 121.252 120.500 0.115 0.000 2.075 56 R HA -0.116 4.226 4.340 0.004 0.000 0.232 56 R C 2.130 178.506 176.300 0.126 0.000 1.126 56 R CA 1.041 57.145 56.100 0.007 0.000 0.963 56 R CB -0.145 30.000 30.300 -0.258 0.000 0.858 56 R HN 0.008 nan 8.270 nan 0.000 0.435 57 V N 1.598 121.693 119.914 0.301 0.000 2.332 57 V HA -0.280 3.843 4.120 0.004 0.000 0.248 57 V C 2.370 178.644 176.094 0.301 0.000 1.055 57 V CA 2.033 64.579 62.300 0.409 0.000 1.038 57 V CB -0.565 31.511 31.823 0.423 0.000 0.651 57 V HN 0.478 nan 8.190 nan 0.000 0.450 58 Q N -0.637 119.312 119.800 0.248 0.000 2.096 58 Q HA -0.179 4.164 4.340 0.004 0.000 0.204 58 Q C 2.372 178.563 176.000 0.317 0.000 0.982 58 Q CA 1.840 57.796 55.803 0.256 0.000 0.850 58 Q CB -0.374 28.507 28.738 0.237 0.000 0.901 58 Q HN 0.556 nan 8.270 nan 0.000 0.422 59 V N 1.486 121.537 119.914 0.229 0.000 2.295 59 V HA -0.255 3.868 4.120 0.004 0.000 0.246 59 V C 1.897 178.121 176.094 0.216 0.000 1.049 59 V CA 1.993 64.411 62.300 0.196 0.000 1.024 59 V CB -0.501 31.364 31.823 0.070 0.000 0.648 59 V HN 0.373 nan 8.190 nan 0.000 0.447 60 E N -0.096 120.213 120.200 0.181 0.000 2.204 60 E HA -0.148 4.205 4.350 0.004 0.000 0.194 60 E C 2.190 178.792 176.600 0.003 0.000 0.989 60 E CA 0.893 57.378 56.400 0.142 0.000 0.824 60 E CB -0.153 29.686 29.700 0.233 0.000 0.756 60 E HN 0.523 nan 8.360 nan 0.000 0.477 61 L N -0.246 121.016 121.223 0.064 0.000 2.141 61 L HA -0.127 4.215 4.340 0.004 0.000 0.209 61 L C 2.092 178.889 176.870 -0.122 0.000 1.094 61 L CA 0.885 55.696 54.840 -0.049 0.000 0.763 61 L CB -0.279 41.771 42.059 -0.015 0.000 0.908 61 L HN 0.114 nan 8.230 nan 0.000 0.437 62 F N 0.518 120.452 119.950 -0.026 0.000 2.186 62 F HA -0.164 4.365 4.527 0.003 0.000 0.299 62 F C 2.530 178.290 175.800 -0.067 0.000 1.090 62 F CA 1.237 59.214 58.000 -0.039 0.000 1.307 62 F CB -0.159 38.832 39.000 -0.016 0.000 1.019 62 F HN 0.068 nan 8.300 nan 0.000 0.489 63 E N 0.221 120.485 120.200 0.107 0.000 2.110 63 E HA -0.196 4.156 4.350 0.004 0.000 0.193 63 E C 2.314 178.842 176.600 -0.120 0.000 0.988 63 E CA 1.231 57.639 56.400 0.013 0.000 0.804 63 E CB -0.233 29.502 29.700 0.058 0.000 0.745 63 E HN 0.439 nan 8.360 nan 0.000 0.458 64 I N 0.899 121.346 120.570 -0.205 0.000 2.226 64 I HA -0.184 3.988 4.170 0.004 0.000 0.245 64 I C 2.552 178.504 176.117 -0.275 0.000 1.100 64 I CA 1.162 62.286 61.300 -0.293 0.000 1.374 64 I CB -0.503 37.297 38.000 -0.334 0.000 1.057 64 I HN 0.163 nan 8.210 nan 0.000 0.413 65 G N 0.240 108.896 108.800 -0.240 0.000 2.422 65 G HA2 -0.210 3.752 3.960 0.004 0.000 0.218 65 G HA3 -0.210 3.752 3.960 0.004 0.000 0.218 65 G C 1.525 176.330 174.900 -0.159 0.000 1.146 65 G CA 0.489 45.446 45.100 -0.239 0.000 0.769 65 G HN 0.415 nan 8.290 nan 0.000 0.547 66 E N 0.193 120.336 120.200 -0.094 0.000 2.107 66 E HA -0.099 4.253 4.350 0.004 0.000 0.191 66 E C 2.039 178.587 176.600 -0.086 0.000 0.982 66 E CA 0.694 57.058 56.400 -0.060 0.000 0.809 66 E CB -0.082 29.609 29.700 -0.014 0.000 0.756 66 E HN 0.321 nan 8.360 nan 0.000 0.459 67 D N 1.512 121.840 120.400 -0.119 0.000 2.087 67 D HA -0.169 4.474 4.640 0.004 0.000 0.192 67 D C 2.127 178.352 176.300 -0.126 0.000 0.993 67 D CA 1.070 54.996 54.000 -0.123 0.000 0.828 67 D CB -0.165 40.533 40.800 -0.170 0.000 0.968 67 D HN 0.106 nan 8.370 nan 0.000 0.448 68 L N 0.345 121.457 121.223 -0.184 0.000 2.013 68 L HA -0.188 4.155 4.340 0.004 0.000 0.212 68 L C 2.740 179.535 176.870 -0.124 0.000 1.073 68 L CA 1.373 56.100 54.840 -0.189 0.000 0.753 68 L CB -0.479 41.374 42.059 -0.345 0.000 0.890 68 L HN -0.014 nan 8.230 nan 0.000 0.432 69 S N -1.343 114.287 115.700 -0.117 0.000 2.474 69 S HA -0.102 4.371 4.470 0.004 0.000 0.235 69 S C 1.548 176.117 174.600 -0.052 0.000 0.997 69 S CA 1.510 59.664 58.200 -0.077 0.000 0.949 69 S CB -0.236 62.923 63.200 -0.068 0.000 0.766 69 S HN 0.665 nan 8.310 nan 0.000 0.517 70 T N -1.593 112.930 114.554 -0.051 0.000 3.252 70 T HA 0.317 4.669 4.350 0.004 0.000 0.286 70 T C 0.212 174.893 174.700 -0.031 0.000 1.013 70 T CA -0.284 61.796 62.100 -0.035 0.000 0.914 70 T CB -0.171 68.680 68.868 -0.029 0.000 1.131 70 T HN 0.223 nan 8.240 nan 0.000 0.529 71 Q N 1.283 121.061 119.800 -0.036 0.000 2.435 71 Q HA -0.265 4.077 4.340 0.004 0.000 0.312 71 Q C 0.028 176.012 176.000 -0.027 0.000 1.333 71 Q CA 0.641 56.427 55.803 -0.027 0.000 0.883 71 Q CB -2.113 26.616 28.738 -0.015 0.000 1.170 71 Q HN 0.756 nan 8.270 nan 0.000 0.443 72 S N -2.639 113.037 115.700 -0.040 0.000 3.490 72 S HA -0.256 4.216 4.470 0.004 0.000 0.301 72 S C 0.836 175.422 174.600 -0.024 0.000 1.233 72 S CA 0.891 59.068 58.200 -0.039 0.000 0.914 72 S CB -1.412 61.770 63.200 -0.030 0.000 1.047 72 S HN 0.665 nan 8.310 nan 0.000 0.602 73 S N 0.713 116.401 115.700 -0.021 0.000 2.371 73 S HA 0.059 4.531 4.470 0.004 0.000 0.221 73 S C 1.772 176.366 174.600 -0.010 0.000 1.036 73 S CA 1.016 59.209 58.200 -0.012 0.000 0.965 73 S CB -0.047 63.146 63.200 -0.011 0.000 0.845 73 S HN 0.648 nan 8.310 nan 0.000 0.475 74 K N 0.334 120.725 120.400 -0.014 0.000 2.262 74 K HA 0.083 4.405 4.320 0.004 0.000 0.200 74 K C -0.282 176.316 176.600 -0.004 0.000 1.049 74 K CA 0.841 57.123 56.287 -0.008 0.000 0.979 74 K CB 0.284 32.779 32.500 -0.010 0.000 0.773 74 K HN -0.012 nan 8.250 nan 0.000 0.474 75 K N 0.551 120.942 120.400 -0.015 0.000 2.527 75 K HA 0.243 4.565 4.320 0.004 0.000 0.260 75 K C -1.621 174.954 176.600 -0.042 0.000 0.937 75 K CA -0.645 55.635 56.287 -0.013 0.000 0.826 75 K CB 2.173 34.660 32.500 -0.022 0.000 1.359 75 K HN -0.102 nan 8.250 nan 0.000 0.434 76 K N 3.288 123.668 120.400 -0.033 0.000 2.640 76 K HA 0.291 4.613 4.320 0.004 0.000 0.245 76 K C -0.496 176.034 176.600 -0.116 0.000 0.962 76 K CA -0.630 55.620 56.287 -0.061 0.000 0.896 76 K CB 0.818 33.311 32.500 -0.012 0.000 1.147 76 K HN 0.416 nan 8.250 nan 0.000 0.445 77 I N 4.639 125.041 120.570 -0.280 0.000 2.598 77 I HA 0.011 4.184 4.170 0.004 0.000 0.284 77 I C 0.475 176.500 176.117 -0.153 0.000 1.140 77 I CA 0.391 61.379 61.300 -0.520 0.000 1.420 77 I CB -0.051 37.628 38.000 -0.535 0.000 1.387 77 I HN 0.741 nan 8.210 nan 0.000 0.553 78 D N 3.945 124.372 120.400 0.045 0.000 2.714 78 D HA 0.246 4.888 4.640 0.004 0.000 0.278 78 D C 0.480 176.928 176.300 0.247 0.000 1.102 78 D CA -0.651 53.443 54.000 0.157 0.000 1.108 78 D CB 0.532 41.433 40.800 0.169 0.000 1.444 78 D HN 0.396 nan 8.370 nan 0.000 0.568 79 E N -0.422 119.888 120.200 0.185 0.000 2.171 79 E HA -0.195 4.158 4.350 0.004 0.000 0.197 79 E C 1.446 178.179 176.600 0.221 0.000 0.997 79 E CA 1.122 57.631 56.400 0.180 0.000 0.810 79 E CB -0.059 29.715 29.700 0.122 0.000 0.738 79 E HN 0.369 nan 8.360 nan 0.000 0.467 80 K N -0.114 120.423 120.400 0.228 0.000 2.147 80 K HA -0.152 4.170 4.320 0.004 0.000 0.205 80 K C 1.836 178.590 176.600 0.256 0.000 1.049 80 K CA 1.107 57.507 56.287 0.189 0.000 0.936 80 K CB -0.142 32.418 32.500 0.099 0.000 0.722 80 K HN 0.225 nan 8.250 nan 0.000 0.446 81 Y N 0.638 121.076 120.300 0.229 0.000 2.133 81 Y HA -0.243 4.310 4.550 0.004 0.000 0.287 81 Y C 2.413 178.568 175.900 0.425 0.000 1.134 81 Y CA 0.888 59.208 58.100 0.366 0.000 1.133 81 Y CB -0.362 38.320 38.460 0.370 0.000 0.987 81 Y HN -0.221 nan 8.280 nan 0.000 0.502 82 V N 0.235 120.445 119.914 0.493 0.000 2.343 82 V HA -0.320 3.802 4.120 0.004 0.000 0.247 82 V C 2.271 178.472 176.094 0.177 0.000 1.051 82 V CA 2.129 64.590 62.300 0.268 0.000 1.036 82 V CB -0.646 31.297 31.823 0.200 0.000 0.654 82 V HN 0.274 nan 8.190 nan 0.000 0.451 83 K N -0.080 120.441 120.400 0.201 0.000 2.020 83 K HA -0.288 4.034 4.320 0.004 0.000 0.212 83 K C 1.889 178.574 176.600 0.141 0.000 1.050 83 K CA 2.400 58.775 56.287 0.147 0.000 0.929 83 K CB -0.732 31.859 32.500 0.152 0.000 0.714 83 K HN 0.524 nan 8.250 nan 0.000 0.443 84 W N 1.187 122.527 121.300 0.067 0.000 2.321 84 W HA -0.200 4.462 4.660 0.003 0.000 0.306 84 W C 1.413 177.968 176.519 0.059 0.000 1.217 84 W CA 1.962 59.341 57.345 0.057 0.000 1.257 84 W CB -0.372 29.122 29.460 0.056 0.000 1.145 84 W HN 0.144 nan 8.180 nan 0.000 0.509 85 L N 0.354 121.423 121.223 -0.257 0.000 2.017 85 L HA -0.230 4.113 4.340 0.004 0.000 0.208 85 L C 2.496 179.174 176.870 -0.320 0.000 1.073 85 L CA 2.032 56.578 54.840 -0.491 0.000 0.745 85 L CB -1.004 40.874 42.059 -0.301 0.000 0.894 85 L HN 0.052 nan 8.230 nan 0.000 0.432 86 E N 0.055 120.163 120.200 -0.153 0.000 2.077 86 E HA -0.225 4.128 4.350 0.004 0.000 0.193 86 E C 2.057 178.613 176.600 -0.073 0.000 0.989 86 E CA 1.249 57.607 56.400 -0.070 0.000 0.800 86 E CB -0.085 29.607 29.700 -0.012 0.000 0.746 86 E HN 0.560 nan 8.360 nan 0.000 0.452 87 E N 0.503 120.637 120.200 -0.110 0.000 2.072 87 E HA -0.122 4.230 4.350 0.004 0.000 0.191 87 E C 2.164 178.675 176.600 -0.148 0.000 0.985 87 E CA 0.528 56.872 56.400 -0.093 0.000 0.801 87 E CB 0.067 29.736 29.700 -0.052 0.000 0.750 87 E HN 0.044 nan 8.360 nan 0.000 0.452 88 R N 0.370 120.697 120.500 -0.288 0.000 2.092 88 R HA -0.019 4.323 4.340 0.004 0.000 0.231 88 R C 2.312 178.593 176.300 -0.031 0.000 1.119 88 R CA 1.091 57.043 56.100 -0.246 0.000 0.970 88 R CB -1.000 29.062 30.300 -0.397 0.000 0.864 88 R HN 0.193 nan 8.270 nan 0.000 0.440 89 T N 1.224 115.777 114.554 -0.001 0.000 2.708 89 T HA -0.091 4.261 4.350 0.004 0.000 0.266 89 T C 2.056 176.854 174.700 0.164 0.000 1.037 89 T CA 1.457 63.656 62.100 0.165 0.000 1.146 89 T CB -0.247 68.704 68.868 0.139 0.000 0.865 89 T HN -0.039 nan 8.240 nan 0.000 0.435 90 V N 1.692 121.644 119.914 0.063 0.000 2.332 90 V HA -0.156 3.967 4.120 0.004 0.000 0.248 90 V C 2.696 178.760 176.094 -0.049 0.000 1.055 90 V CA 1.596 63.904 62.300 0.014 0.000 1.038 90 V CB -0.507 31.311 31.823 -0.007 0.000 0.651 90 V HN 0.421 nan 8.190 nan 0.000 0.450 91 E N -0.702 119.432 120.200 -0.109 0.000 2.077 91 E HA -0.195 4.158 4.350 0.004 0.000 0.193 91 E C 2.118 178.575 176.600 -0.237 0.000 0.989 91 E CA 1.463 57.737 56.400 -0.209 0.000 0.800 91 E CB -0.379 29.128 29.700 -0.322 0.000 0.746 91 E HN 0.726 nan 8.360 nan 0.000 0.452 92 Y N 0.765 121.036 120.300 -0.049 0.000 2.200 92 Y HA -0.152 4.400 4.550 0.004 0.000 0.290 92 Y C 2.581 178.437 175.900 -0.073 0.000 1.137 92 Y CA 1.364 59.432 58.100 -0.054 0.000 1.163 92 Y CB -0.326 38.121 38.460 -0.023 0.000 0.988 92 Y HN -0.021 nan 8.280 nan 0.000 0.518 93 R N 1.185 121.721 120.500 0.060 0.000 2.115 93 R HA -0.099 4.243 4.340 0.004 0.000 0.230 93 R C 1.769 177.980 176.300 -0.148 0.000 1.111 93 R CA 1.513 57.535 56.100 -0.129 0.000 0.976 93 R CB -0.327 29.751 30.300 -0.370 0.000 0.870 93 R HN 0.189 nan 8.270 nan 0.000 0.445 94 K N 0.042 120.374 120.400 -0.115 0.000 2.097 94 K HA -0.169 4.153 4.320 0.004 0.000 0.206 94 K C 1.973 178.517 176.600 -0.094 0.000 1.049 94 K CA 1.706 57.927 56.287 -0.109 0.000 0.933 94 K CB -0.091 32.349 32.500 -0.099 0.000 0.717 94 K HN 0.380 nan 8.250 nan 0.000 0.442 95 E N 0.521 120.672 120.200 -0.082 0.000 2.076 95 E HA -0.134 4.218 4.350 0.004 0.000 0.190 95 E C 1.881 178.440 176.600 -0.069 0.000 0.979 95 E CA 1.328 57.684 56.400 -0.073 0.000 0.807 95 E CB 0.160 29.819 29.700 -0.068 0.000 0.761 95 E HN 0.267 nan 8.360 nan 0.000 0.454 96 S N -0.395 115.270 115.700 -0.058 0.000 2.436 96 S HA 0.158 4.630 4.470 0.004 0.000 0.228 96 S C 1.115 175.673 174.600 -0.070 0.000 1.014 96 S CA 0.527 58.692 58.200 -0.059 0.000 0.950 96 S CB -0.145 63.033 63.200 -0.037 0.000 0.784 96 S HN 0.531 nan 8.310 nan 0.000 0.504 97 G N 1.839 110.581 108.800 -0.096 0.000 2.760 97 G HA2 -0.098 3.864 3.960 0.004 0.000 0.246 97 G HA3 -0.098 3.864 3.960 0.004 0.000 0.246 97 G C -3.085 171.748 174.900 -0.112 0.000 1.359 97 G CA -0.543 44.495 45.100 -0.105 0.000 0.861 97 G HN 0.464 nan 8.290 nan 0.000 0.541 98 P HA 0.471 nan 4.420 nan 0.000 0.271 98 P C -0.458 176.856 177.300 0.022 0.000 1.218 98 P CA -0.065 63.008 63.100 -0.046 0.000 0.780 98 P CB 1.782 33.415 31.700 -0.112 0.000 0.901 99 V N 3.110 123.126 119.914 0.170 0.000 2.789 99 V HA 0.307 4.429 4.120 0.004 0.000 0.311 99 V C -0.078 176.202 176.094 0.310 0.000 1.073 99 V CA -1.065 61.363 62.300 0.214 0.000 0.921 99 V CB 2.071 34.061 31.823 0.278 0.000 1.009 99 V HN 0.444 nan 8.190 nan 0.000 0.426 100 K N 5.141 125.675 120.400 0.224 0.000 2.295 100 K HA 0.499 4.821 4.320 0.004 0.000 0.270 100 K C -0.892 175.855 176.600 0.246 0.000 1.011 100 K CA -0.115 56.308 56.287 0.227 0.000 0.953 100 K CB 0.762 33.339 32.500 0.128 0.000 0.956 100 K HN 0.530 nan 8.250 nan 0.000 0.477 101 L N 2.843 124.172 121.223 0.176 0.000 2.334 101 L HA 0.461 4.804 4.340 0.004 0.000 0.273 101 L C -0.338 176.499 176.870 -0.055 0.000 1.013 101 L CA -0.899 54.018 54.840 0.129 0.000 0.816 101 L CB 0.861 42.931 42.059 0.018 0.000 1.278 101 L HN 0.454 nan 8.230 nan 0.000 0.431 102 F N 0.690 120.746 119.950 0.176 0.000 2.375 102 F HA 0.338 4.867 4.527 0.004 0.000 0.333 102 F C 0.383 176.307 175.800 0.207 0.000 1.104 102 F CA -0.909 57.202 58.000 0.186 0.000 1.149 102 F CB 1.592 40.694 39.000 0.170 0.000 1.190 102 F HN 0.040 nan 8.300 nan 0.000 0.533 103 V N 4.349 124.550 119.914 0.478 0.000 2.461 103 V HA 0.143 4.265 4.120 0.004 0.000 0.275 103 V C 0.284 176.476 176.094 0.162 0.000 1.047 103 V CA -0.539 61.946 62.300 0.307 0.000 0.955 103 V CB 1.099 33.120 31.823 0.329 0.000 0.988 103 V HN 0.463 nan 8.190 nan 0.000 0.471 104 I N 8.477 129.098 120.570 0.085 0.000 2.379 104 I HA 0.222 4.394 4.170 0.004 0.000 0.290 104 I C -1.704 174.317 176.117 -0.159 0.000 1.063 104 I CA -1.610 59.686 61.300 -0.007 0.000 1.351 104 I CB 1.245 39.268 38.000 0.039 0.000 1.410 104 I HN 0.469 nan 8.210 nan 0.000 0.505 105 P HA 0.174 nan 4.420 nan 0.000 0.263 105 P C 0.097 177.250 177.300 -0.246 0.000 1.195 105 P CA 0.521 63.245 63.100 -0.627 0.000 0.762 105 P CB 0.993 32.387 31.700 -0.510 0.000 0.799 106 G N 0.993 109.728 108.800 -0.108 0.000 2.332 106 G HA2 0.468 4.430 3.960 0.004 0.000 0.265 106 G HA3 0.468 4.430 3.960 0.004 0.000 0.265 106 G C -0.259 174.690 174.900 0.081 0.000 1.329 106 G CA 0.601 45.724 45.100 0.039 0.000 0.949 106 G HN 0.853 nan 8.290 nan 0.000 0.476 107 G N -0.940 107.896 108.800 0.059 0.000 2.846 107 G HA2 0.350 4.313 3.960 0.004 0.000 0.225 107 G HA3 0.350 4.313 3.960 0.004 0.000 0.225 107 G C 0.855 175.792 174.900 0.062 0.000 1.285 107 G CA 1.049 46.184 45.100 0.058 0.000 1.055 107 G HN 2.556 nan 8.290 nan 0.000 0.579 108 S N 0.637 116.380 115.700 0.072 0.000 2.584 108 S HA 0.436 4.908 4.470 0.004 0.000 0.270 108 S C 1.130 175.771 174.600 0.067 0.000 1.346 108 S CA 1.006 59.251 58.200 0.076 0.000 1.018 108 S CB 1.810 65.078 63.200 0.112 0.000 0.899 108 S HN 0.949 nan 8.310 nan 0.000 0.542 109 E N 0.708 120.935 120.200 0.045 0.000 2.153 109 E HA -0.199 4.153 4.350 0.004 0.000 0.194 109 E C 1.471 178.077 176.600 0.009 0.000 0.988 109 E CA 1.391 57.806 56.400 0.025 0.000 0.811 109 E CB -0.120 29.580 29.700 0.000 0.000 0.746 109 E HN 0.806 nan 8.360 nan 0.000 0.466 110 E N 0.426 120.639 120.200 0.022 0.000 2.031 110 E HA -0.162 4.190 4.350 0.004 0.000 0.193 110 E C 1.904 178.537 176.600 0.055 0.000 0.994 110 E CA 1.415 57.835 56.400 0.033 0.000 0.800 110 E CB -0.286 29.499 29.700 0.142 0.000 0.752 110 E HN 0.365 nan 8.360 nan 0.000 0.447 111 A N 0.407 123.274 122.820 0.078 0.000 1.933 111 A HA -0.169 4.154 4.320 0.004 0.000 0.218 111 A C 2.303 179.926 177.584 0.065 0.000 1.175 111 A CA 1.719 53.768 52.037 0.020 0.000 0.628 111 A CB -0.549 18.482 19.000 0.051 0.000 0.814 111 A HN 0.178 nan 8.150 nan 0.000 0.444 112 S N -0.368 115.395 115.700 0.106 0.000 2.368 112 S HA -0.121 4.351 4.470 0.004 0.000 0.225 112 S C 1.847 176.515 174.600 0.114 0.000 1.030 112 S CA 1.470 59.752 58.200 0.137 0.000 0.999 112 S CB -0.408 62.852 63.200 0.099 0.000 0.844 112 S HN 0.358 nan 8.310 nan 0.000 0.459 113 V N 1.982 121.932 119.914 0.061 0.000 2.515 113 V HA -0.086 4.036 4.120 0.004 0.000 0.250 113 V C 2.086 178.214 176.094 0.056 0.000 1.058 113 V CA 1.225 63.565 62.300 0.066 0.000 1.064 113 V CB -0.734 31.044 31.823 -0.075 0.000 0.675 113 V HN 0.392 nan 8.190 nan 0.000 0.461 114 L N -1.001 120.216 121.223 -0.011 0.000 2.093 114 L HA -0.150 4.192 4.340 0.004 0.000 0.208 114 L C 2.675 179.491 176.870 -0.090 0.000 1.085 114 L CA 1.369 56.166 54.840 -0.072 0.000 0.755 114 L CB -0.736 41.224 42.059 -0.165 0.000 0.904 114 L HN 0.387 nan 8.230 nan 0.000 0.435 115 H N -0.977 118.093 119.070 0.000 0.000 2.389 115 H HA -0.085 4.473 4.556 0.004 0.000 0.299 115 H C 2.396 177.714 175.328 -0.017 0.000 1.081 115 H CA 1.454 57.501 56.048 -0.002 0.000 1.345 115 H CB 0.024 29.782 29.762 -0.006 0.000 1.393 115 H HN 0.127 nan 8.280 nan 0.000 0.520 116 V N 0.606 120.582 119.914 0.102 0.000 2.295 116 V HA -0.230 3.892 4.120 0.004 0.000 0.246 116 V C 2.412 178.433 176.094 -0.121 0.000 1.049 116 V CA 2.161 64.452 62.300 -0.015 0.000 1.024 116 V CB -0.684 31.155 31.823 0.027 0.000 0.648 116 V HN 0.462 nan 8.190 nan 0.000 0.447 117 T N -0.346 114.192 114.554 -0.026 0.000 2.746 117 T HA -0.239 4.114 4.350 0.004 0.000 0.267 117 T C 2.022 176.713 174.700 -0.016 0.000 1.039 117 T CA 1.758 63.854 62.100 -0.005 0.000 1.142 117 T CB -0.291 68.644 68.868 0.112 0.000 0.866 117 T HN 0.417 nan 8.240 nan 0.000 0.444 118 R N 1.250 121.753 120.500 0.006 0.000 2.081 118 R HA -0.134 4.208 4.340 0.004 0.000 0.235 118 R C 2.684 178.984 176.300 0.001 0.000 1.131 118 R CA 1.985 58.100 56.100 0.025 0.000 0.960 118 R CB -0.415 29.932 30.300 0.078 0.000 0.856 118 R HN 0.514 nan 8.270 nan 0.000 0.436 119 S N -0.430 115.258 115.700 -0.020 0.000 2.402 119 S HA -0.061 4.411 4.470 0.004 0.000 0.229 119 S C 2.012 176.555 174.600 -0.095 0.000 1.021 119 S CA 1.186 59.352 58.200 -0.057 0.000 0.974 119 S CB -0.220 62.939 63.200 -0.068 0.000 0.800 119 S HN 0.176 nan 8.310 nan 0.000 0.484 120 V N 2.260 122.087 119.914 -0.145 0.000 2.453 120 V HA 0.000 4.123 4.120 0.004 0.000 0.247 120 V C 3.133 179.205 176.094 -0.038 0.000 1.048 120 V CA 1.397 63.610 62.300 -0.145 0.000 1.049 120 V CB -1.394 30.254 31.823 -0.292 0.000 0.672 120 V HN 0.654 nan 8.190 nan 0.000 0.457 121 A N 0.112 122.927 122.820 -0.007 0.000 1.908 121 A HA -0.239 4.084 4.320 0.004 0.000 0.218 121 A C 2.369 179.961 177.584 0.014 0.000 1.181 121 A CA 1.839 53.899 52.037 0.038 0.000 0.627 121 A CB -0.486 18.543 19.000 0.048 0.000 0.818 121 A HN 0.499 nan 8.150 nan 0.000 0.445 122 R N -1.053 119.436 120.500 -0.019 0.000 2.115 122 R HA -0.104 4.238 4.340 0.004 0.000 0.230 122 R C 2.477 178.744 176.300 -0.053 0.000 1.111 122 R CA 1.448 57.523 56.100 -0.041 0.000 0.976 122 R CB -0.255 30.009 30.300 -0.059 0.000 0.870 122 R HN 0.659 nan 8.270 nan 0.000 0.445 123 R N 0.702 121.170 120.500 -0.053 0.000 2.075 123 R HA -0.082 4.261 4.340 0.004 0.000 0.232 123 R C 1.868 178.132 176.300 -0.060 0.000 1.126 123 R CA 1.240 57.302 56.100 -0.064 0.000 0.963 123 R CB -0.148 30.118 30.300 -0.057 0.000 0.858 123 R HN 0.000 nan 8.270 nan 0.000 0.435 124 V N 1.511 121.419 119.914 -0.010 0.000 2.343 124 V HA -0.214 3.908 4.120 0.004 0.000 0.247 124 V C 2.387 178.462 176.094 -0.032 0.000 1.051 124 V CA 2.199 64.514 62.300 0.025 0.000 1.036 124 V CB -0.631 31.270 31.823 0.130 0.000 0.654 124 V HN 0.510 nan 8.190 nan 0.000 0.451 125 E N 0.432 120.623 120.200 -0.014 0.000 2.058 125 E HA -0.256 4.096 4.350 0.004 0.000 0.194 125 E C 2.484 179.016 176.600 -0.113 0.000 0.997 125 E CA 1.475 57.858 56.400 -0.028 0.000 0.801 125 E CB -0.066 29.626 29.700 -0.014 0.000 0.746 125 E HN 0.528 nan 8.360 nan 0.000 0.450 126 R N 0.130 120.550 120.500 -0.132 0.000 2.073 126 R HA -0.106 4.236 4.340 0.004 0.000 0.234 126 R C 2.226 178.351 176.300 -0.292 0.000 1.134 126 R CA 1.502 57.498 56.100 -0.174 0.000 0.952 126 R CB -0.355 29.857 30.300 -0.148 0.000 0.850 126 R HN 0.223 nan 8.270 nan 0.000 0.433 127 N N 0.938 119.415 118.700 -0.371 0.000 2.166 127 N HA -0.144 4.598 4.740 0.004 0.000 0.186 127 N C 1.673 176.555 175.510 -1.047 0.000 1.019 127 N CA 1.503 54.114 53.050 -0.730 0.000 0.856 127 N CB -0.443 37.672 38.487 -0.620 0.000 0.993 127 N HN 0.226 nan 8.380 nan 0.000 0.426 128 A N 0.739 123.145 122.820 -0.690 0.000 1.908 128 A HA -0.117 4.206 4.320 0.004 0.000 0.218 128 A C 2.478 179.862 177.584 -0.333 0.000 1.181 128 A CA 1.485 53.133 52.037 -0.649 0.000 0.627 128 A CB -0.863 17.953 19.000 -0.307 0.000 0.818 128 A HN 0.117 nan 8.150 nan 0.000 0.445 129 V N 0.297 120.058 119.914 -0.254 0.000 2.343 129 V HA -0.284 3.839 4.120 0.004 0.000 0.247 129 V C 2.557 178.543 176.094 -0.180 0.000 1.051 129 V CA 2.430 64.637 62.300 -0.155 0.000 1.036 129 V CB -0.649 31.097 31.823 -0.128 0.000 0.654 129 V HN 0.727 nan 8.190 nan 0.000 0.451 130 K N -0.833 119.381 120.400 -0.309 0.000 2.057 130 K HA -0.188 4.134 4.320 0.004 0.000 0.206 130 K C 2.211 178.700 176.600 -0.186 0.000 1.050 130 K CA 1.665 57.784 56.287 -0.280 0.000 0.935 130 K CB -0.239 32.027 32.500 -0.391 0.000 0.715 130 K HN 0.465 nan 8.250 nan 0.000 0.439 131 Y N 1.303 121.504 120.300 -0.165 0.000 2.293 131 Y HA -0.153 4.399 4.550 0.003 0.000 0.291 131 Y C 2.654 178.532 175.900 -0.036 0.000 1.137 131 Y CA 1.506 59.535 58.100 -0.118 0.000 1.202 131 Y CB -1.214 37.118 38.460 -0.214 0.000 0.990 131 Y HN 0.294 nan 8.280 nan 0.000 0.537 132 T N -2.245 112.369 114.554 0.101 0.000 2.881 132 T HA -0.148 4.204 4.350 0.004 0.000 0.270 132 T C 1.723 176.458 174.700 0.059 0.000 1.068 132 T CA 1.018 63.172 62.100 0.091 0.000 1.131 132 T CB -0.077 68.827 68.868 0.059 0.000 0.871 132 T HN 0.089 nan 8.240 nan 0.000 0.479 133 K N 1.479 121.899 120.400 0.033 0.000 2.148 133 K HA 0.032 4.355 4.320 0.004 0.000 0.204 133 K C 2.168 178.791 176.600 0.038 0.000 1.050 133 K CA 1.230 57.530 56.287 0.022 0.000 0.942 133 K CB -0.216 32.283 32.500 -0.000 0.000 0.724 133 K HN 0.627 nan 8.250 nan 0.000 0.446 134 E N 0.064 120.301 120.200 0.062 0.000 2.318 134 E HA 0.088 4.441 4.350 0.004 0.000 0.193 134 E C 0.116 176.753 176.600 0.061 0.000 0.998 134 E CA 0.208 56.645 56.400 0.062 0.000 0.859 134 E CB 0.325 30.073 29.700 0.081 0.000 0.812 134 E HN 0.100 nan 8.360 nan 0.000 0.492 135 L N 0.836 122.106 121.223 0.078 0.000 2.502 135 L HA 0.269 4.611 4.340 0.004 0.000 0.249 135 L C -2.262 174.651 176.870 0.070 0.000 1.446 135 L CA -1.353 53.531 54.840 0.072 0.000 0.887 135 L CB 1.466 43.580 42.059 0.091 0.000 1.126 135 L HN -0.189 nan 8.230 nan 0.000 0.509 136 P HA -0.165 nan 4.420 nan 0.000 0.224 136 P C 0.686 178.011 177.300 0.041 0.000 1.142 136 P CA 1.054 64.180 63.100 0.043 0.000 0.778 136 P CB 0.268 31.986 31.700 0.030 0.000 0.764 137 E N -0.738 119.486 120.200 0.040 0.000 2.481 137 E HA 0.021 4.373 4.350 0.004 0.000 0.195 137 E C 1.081 177.702 176.600 0.035 0.000 1.047 137 E CA -0.178 56.240 56.400 0.030 0.000 0.867 137 E CB -0.764 28.948 29.700 0.020 0.000 0.858 137 E HN 0.338 nan 8.360 nan 0.000 0.513 138 I N 1.918 122.525 120.570 0.061 0.000 2.775 138 I HA -0.062 4.110 4.170 0.004 0.000 0.290 138 I C 0.064 176.214 176.117 0.056 0.000 1.203 138 I CA -0.232 61.113 61.300 0.075 0.000 1.433 138 I CB 0.511 38.613 38.000 0.170 0.000 1.354 138 I HN -0.043 nan 8.210 nan 0.000 0.579 139 N N 6.707 125.422 118.700 0.025 0.000 2.434 139 N HA -0.028 4.715 4.740 0.004 0.000 0.268 139 N C 0.003 175.537 175.510 0.040 0.000 1.256 139 N CA 0.022 53.080 53.050 0.013 0.000 0.914 139 N CB 0.400 38.870 38.487 -0.028 0.000 1.088 139 N HN 0.649 nan 8.380 nan 0.000 0.478 143 I N 1.284 121.953 120.570 0.166 0.000 2.315 143 I HA -0.201 3.971 4.170 0.004 0.000 0.248 143 I C 2.433 178.624 176.117 0.123 0.000 1.117 143 I CA 1.286 62.673 61.300 0.146 0.000 1.404 143 I CB -0.179 37.878 38.000 0.095 0.000 1.071 143 I HN 0.074 nan 8.210 nan 0.000 0.419 144 V N 0.329 120.313 119.914 0.116 0.000 2.343 144 V HA -0.329 3.794 4.120 0.004 0.000 0.247 144 V C 2.315 178.486 176.094 0.128 0.000 1.051 144 V CA 1.969 64.328 62.300 0.099 0.000 1.036 144 V CB -0.897 30.982 31.823 0.094 0.000 0.654 144 V HN 0.398 nan 8.190 nan 0.000 0.451 145 Y N 0.490 120.830 120.300 0.066 0.000 2.128 145 Y HA -0.238 4.315 4.550 0.004 0.000 0.284 145 Y C 2.285 178.238 175.900 0.087 0.000 1.154 145 Y CA 1.767 59.922 58.100 0.091 0.000 1.149 145 Y CB -0.199 38.311 38.460 0.084 0.000 0.976 145 Y HN 0.121 nan 8.280 nan 0.000 0.505 146 L N 0.423 121.819 121.223 0.290 0.000 2.042 146 L HA -0.284 4.058 4.340 0.004 0.000 0.210 146 L C 2.563 179.466 176.870 0.055 0.000 1.076 146 L CA 1.676 56.633 54.840 0.194 0.000 0.749 146 L CB -0.773 41.408 42.059 0.204 0.000 0.893 146 L HN 0.421 nan 8.230 nan 0.000 0.432 147 N N 0.312 119.030 118.700 0.031 0.000 2.084 147 N HA -0.203 4.539 4.740 0.004 0.000 0.190 147 N C 2.004 177.475 175.510 -0.065 0.000 1.030 147 N CA 1.262 54.298 53.050 -0.023 0.000 0.849 147 N CB 0.123 38.598 38.487 -0.019 0.000 1.012 147 N HN 0.119 nan 8.380 nan 0.000 0.423 148 R N 0.971 121.421 120.500 -0.083 0.000 2.115 148 R HA -0.013 4.330 4.340 0.004 0.000 0.230 148 R C 2.038 178.244 176.300 -0.156 0.000 1.111 148 R CA 0.270 56.295 56.100 -0.125 0.000 0.976 148 R CB -1.322 28.889 30.300 -0.148 0.000 0.870 148 R HN 0.324 nan 8.270 nan 0.000 0.445 149 L N 0.802 121.917 121.223 -0.180 0.000 2.046 149 L HA -0.142 4.201 4.340 0.004 0.000 0.208 149 L C 1.972 178.808 176.870 -0.058 0.000 1.077 149 L CA 2.242 57.001 54.840 -0.136 0.000 0.747 149 L CB -0.882 41.135 42.059 -0.071 0.000 0.896 149 L HN 0.294 nan 8.230 nan 0.000 0.432 150 S N -2.081 113.593 115.700 -0.043 0.000 2.399 150 S HA -0.151 4.321 4.470 0.004 0.000 0.231 150 S C 1.970 176.551 174.600 -0.032 0.000 1.022 150 S CA 1.285 59.469 58.200 -0.025 0.000 0.983 150 S CB -0.829 62.350 63.200 -0.035 0.000 0.803 150 S HN 0.504 nan 8.310 nan 0.000 0.480 151 S N 1.889 117.535 115.700 -0.090 0.000 2.387 151 S HA 0.086 4.558 4.470 0.004 0.000 0.226 151 S C 1.701 176.306 174.600 0.008 0.000 1.026 151 S CA 0.986 59.111 58.200 -0.124 0.000 0.972 151 S CB -0.568 62.505 63.200 -0.212 0.000 0.814 151 S HN 0.478 nan 8.310 nan 0.000 0.477 152 L N 2.059 123.270 121.223 -0.020 0.000 2.017 152 L HA 0.028 4.370 4.340 0.004 0.000 0.208 152 L C 1.893 178.745 176.870 -0.030 0.000 1.073 152 L CA 1.622 56.456 54.840 -0.011 0.000 0.745 152 L CB -0.732 41.270 42.059 -0.095 0.000 0.894 152 L HN 0.258 nan 8.230 nan 0.000 0.432 153 L N -1.529 119.678 121.223 -0.027 0.000 2.083 153 L HA -0.236 4.106 4.340 0.004 0.000 0.209 153 L C 2.466 179.291 176.870 -0.076 0.000 1.083 153 L CA 1.614 56.419 54.840 -0.058 0.000 0.752 153 L CB -0.702 41.344 42.059 -0.021 0.000 0.899 153 L HN 0.331 nan 8.230 nan 0.000 0.433 154 F N 0.725 120.597 119.950 -0.130 0.000 2.102 154 F HA -0.078 4.451 4.527 0.004 0.000 0.298 154 F C 1.926 177.714 175.800 -0.021 0.000 1.105 154 F CA 0.594 58.536 58.000 -0.097 0.000 1.239 154 F CB -0.278 38.681 39.000 -0.067 0.000 0.991 154 F HN 0.001 nan 8.300 nan 0.000 0.474 158 L N 0.372 121.439 121.223 -0.261 0.000 2.046 158 L HA -0.125 4.218 4.340 0.004 0.000 0.208 158 L C 2.375 179.171 176.870 -0.123 0.000 1.077 158 L CA 1.738 56.486 54.840 -0.153 0.000 0.747 158 L CB -0.579 41.430 42.059 -0.083 0.000 0.896 158 L HN 0.282 nan 8.230 nan 0.000 0.432 159 V N 0.134 119.961 119.914 -0.144 0.000 2.427 159 V HA -0.243 3.880 4.120 0.004 0.000 0.248 159 V C 2.778 178.683 176.094 -0.315 0.000 1.051 159 V CA 1.624 63.815 62.300 -0.180 0.000 1.048 159 V CB -0.768 30.989 31.823 -0.109 0.000 0.666 159 V HN 0.458 nan 8.190 nan 0.000 0.456 160 A N 0.480 123.122 122.820 -0.297 0.000 1.883 160 A HA -0.259 4.063 4.320 0.004 0.000 0.217 160 A C 2.098 179.635 177.584 -0.079 0.000 1.186 160 A CA 2.219 54.101 52.037 -0.258 0.000 0.624 160 A CB -0.684 18.360 19.000 0.073 0.000 0.822 160 A HN 0.574 nan 8.150 nan 0.000 0.444 161 N N -0.280 118.392 118.700 -0.047 0.000 2.120 161 N HA -0.152 4.591 4.740 0.004 0.000 0.188 161 N C 1.709 177.204 175.510 -0.025 0.000 1.024 161 N CA 1.610 54.660 53.050 -0.000 0.000 0.852 161 N CB -0.380 38.110 38.487 0.005 0.000 1.003 161 N HN 0.688 nan 8.380 nan 0.000 0.424 162 K N 1.271 121.626 120.400 -0.074 0.000 2.032 162 K HA -0.065 4.257 4.320 0.004 0.000 0.209 162 K C 1.855 178.406 176.600 -0.082 0.000 1.048 162 K CA 1.180 57.422 56.287 -0.074 0.000 0.927 162 K CB 0.037 32.480 32.500 -0.095 0.000 0.712 162 K HN 0.089 nan 8.250 nan 0.000 0.441 163 R N -0.242 120.158 120.500 -0.166 0.000 2.193 163 R HA -0.001 4.341 4.340 0.004 0.000 0.229 163 R C 1.635 177.973 176.300 0.063 0.000 1.110 163 R CA 0.692 56.706 56.100 -0.142 0.000 0.988 163 R CB 0.045 30.043 30.300 -0.502 0.000 0.871 163 R HN 0.066 nan 8.270 nan 0.000 0.458 164 R N 0.452 121.007 120.500 0.092 0.000 2.359 164 R HA 0.106 4.448 4.340 0.004 0.000 0.231 164 R C -0.182 176.162 176.300 0.073 0.000 0.913 164 R CA -0.088 56.095 56.100 0.139 0.000 1.075 164 R CB -0.307 30.097 30.300 0.174 0.000 1.087 164 R HN 0.198 nan 8.270 nan 0.000 0.515 165 N N -0.556 118.168 118.700 0.040 0.000 2.735 165 N HA -0.160 4.582 4.740 0.004 0.000 0.248 165 N C -1.198 174.328 175.510 0.026 0.000 1.083 165 N CA 0.677 53.742 53.050 0.025 0.000 0.703 165 N CB -0.890 37.614 38.487 0.029 0.000 1.005 165 N HN -0.071 nan 8.380 nan 0.000 0.550 166 V N 0.206 120.136 119.914 0.028 0.000 2.459 166 V HA 0.438 4.560 4.120 0.004 0.000 0.295 166 V C 0.505 176.612 176.094 0.020 0.000 1.029 166 V CA -0.668 61.650 62.300 0.029 0.000 0.874 166 V CB 1.988 33.836 31.823 0.042 0.000 0.985 166 V HN 0.192 nan 8.190 nan 0.000 0.438 167 S N 3.510 119.222 115.700 0.020 0.000 2.584 167 S HA 0.309 4.782 4.470 0.004 0.000 0.273 167 S C -0.051 174.565 174.600 0.026 0.000 1.311 167 S CA -0.665 57.546 58.200 0.018 0.000 1.034 167 S CB 0.673 63.883 63.200 0.017 0.000 0.939 167 S HN 0.691 nan 8.310 nan 0.000 0.513 168 E N 2.248 122.466 120.200 0.030 0.000 2.354 168 E HA 0.170 4.522 4.350 0.004 0.000 0.269 168 E C -0.266 176.364 176.600 0.050 0.000 1.036 168 E CA -0.239 56.187 56.400 0.043 0.000 0.876 168 E CB 0.496 30.230 29.700 0.056 0.000 1.009 168 E HN 0.329 nan 8.360 nan 0.000 0.416 169 K N 2.683 123.115 120.400 0.053 0.000 2.183 169 K HA 0.437 4.759 4.320 0.004 0.000 0.274 169 K C 0.075 176.732 176.600 0.095 0.000 1.009 169 K CA -0.691 55.634 56.287 0.062 0.000 0.888 169 K CB 1.202 33.734 32.500 0.052 0.000 1.078 169 K HN 0.331 nan 8.250 nan 0.000 0.459 170 I N 2.477 123.111 120.570 0.107 0.000 2.509 170 I HA 0.218 4.391 4.170 0.004 0.000 0.293 170 I C -0.638 175.585 176.117 0.176 0.000 1.020 170 I CA -0.951 60.437 61.300 0.146 0.000 1.088 170 I CB 1.220 39.281 38.000 0.102 0.000 1.267 170 I HN 0.541 nan 8.210 nan 0.000 0.430 171 Y N 4.600 124.973 120.300 0.122 0.000 2.854 171 Y HA 0.306 4.858 4.550 0.004 0.000 0.330 171 Y C 0.224 176.184 175.900 0.100 0.000 1.037 171 Y CA -0.640 57.532 58.100 0.121 0.000 1.263 171 Y CB 0.294 38.859 38.460 0.175 0.000 1.120 171 Y HN 0.501 nan 8.280 nan 0.000 0.532 172 D N 5.941 126.245 120.400 -0.161 0.000 2.412 172 D HA -0.010 4.632 4.640 0.004 0.000 0.257 172 D C 0.997 177.168 176.300 -0.214 0.000 1.217 172 D CA 0.658 54.570 54.000 -0.146 0.000 0.897 172 D CB 0.541 41.271 40.800 -0.117 0.000 1.132 172 D HN 0.804 nan 8.370 nan 0.000 0.493 173 I N 0.352 120.790 120.570 -0.220 0.000 3.976 173 I HA 0.357 4.530 4.170 0.004 0.000 0.337 173 I C 1.209 177.222 176.117 -0.173 0.000 1.359 173 I CA -0.255 60.897 61.300 -0.248 0.000 1.098 173 I CB 0.420 38.122 38.000 -0.497 0.000 1.027 173 I HN 0.448 nan 8.210 nan 0.000 0.394 174 G N 1.370 110.101 108.800 -0.114 0.000 2.176 174 G HA2 -0.200 3.763 3.960 0.004 0.000 0.253 174 G HA3 -0.200 3.763 3.960 0.004 0.000 0.253 174 G C 0.066 174.953 174.900 -0.022 0.000 0.979 174 G CA -0.074 44.995 45.100 -0.053 0.000 0.641 174 G HN 0.344 nan 8.290 nan 0.000 0.530 175 K N -0.343 120.028 120.400 -0.048 0.000 2.340 175 K HA 0.811 5.134 4.320 0.004 0.000 0.244 175 K C -0.402 176.250 176.600 0.088 0.000 0.973 175 K CA -0.699 55.564 56.287 -0.041 0.000 0.828 175 K CB 2.004 34.430 32.500 -0.124 0.000 1.226 175 K HN 0.512 nan 8.250 nan 0.000 0.437 176 F N -1.604 118.374 119.950 0.047 0.000 2.613 176 F HA 0.736 5.266 4.527 0.004 0.000 0.314 176 F C -0.937 174.984 175.800 0.202 0.000 1.075 176 F CA -1.109 56.955 58.000 0.106 0.000 0.945 176 F CB 1.039 40.076 39.000 0.063 0.000 1.310 176 F HN 0.574 nan 8.300 nan 0.000 0.467 177 W N 0.000 121.453 121.300 0.255 0.000 2.388 177 W HA 0.000 4.662 4.660 0.004 0.000 0.303 177 W CA 0.000 57.429 57.345 0.140 0.000 1.226 177 W CB 0.000 29.524 29.460 0.107 0.000 1.126 177 W HN 0.000 nan 8.180 nan 0.000 0.535