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 2q0v_1_A DATA FIRST_RESID 13 DATA SEQUENCE NLYFQGIVPR SFRLLDELER GQKGXVSEGV SFGLESADDI TLSNWSCTIF DATA SEQUENCE GQPGTVFENR IYSLTIFCDD NYPDSPPTVK FDTKIEMSCV DNCGRVIKNN DATA SEQUENCE LHILKNWNRN YTIETILISL RQEMLSSANK RLPQPNEGEV Y 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.581 175.510 0.119 0.000 1.280 13 N CA 0.000 53.095 53.050 0.075 0.000 0.885 13 N CB 0.000 38.515 38.487 0.047 0.000 1.341 14 L N 2.095 123.411 121.223 0.155 0.000 2.375 14 L HA 0.561 4.899 4.340 -0.003 0.000 0.271 14 L C -0.944 176.079 176.870 0.255 0.000 1.107 14 L CA -0.296 54.690 54.840 0.244 0.000 0.806 14 L CB 0.456 42.725 42.059 0.351 0.000 1.146 14 L HN 0.673 nan 8.230 nan 0.000 0.447 15 Y N 5.319 125.728 120.300 0.181 0.000 2.386 15 Y HA 0.649 5.197 4.550 -0.004 0.000 0.334 15 Y C -1.468 174.594 175.900 0.270 0.000 1.002 15 Y CA -1.188 56.978 58.100 0.110 0.000 1.068 15 Y CB 1.334 39.834 38.460 0.067 0.000 1.203 15 Y HN 0.463 nan 8.280 nan 0.000 0.443 16 F N 2.879 122.409 119.950 -0.700 0.000 2.665 16 F HA 0.524 5.049 4.527 -0.003 0.000 0.308 16 F C -1.538 173.857 175.800 -0.676 0.000 1.112 16 F CA -1.176 56.412 58.000 -0.687 0.000 0.972 16 F CB 1.140 40.018 39.000 -0.203 0.000 1.295 16 F HN 0.427 nan 8.300 nan 0.000 0.440 17 Q N 1.769 121.339 119.800 -0.383 0.000 2.340 17 Q HA 0.642 4.980 4.340 -0.003 0.000 0.249 17 Q C 0.385 176.383 176.000 -0.003 0.000 0.957 17 Q CA 1.293 56.978 55.803 -0.197 0.000 0.882 17 Q CB 1.277 29.989 28.738 -0.044 0.000 1.235 17 Q HN 1.542 nan 8.270 nan 0.000 0.439 18 G N 1.684 110.467 108.800 -0.030 0.000 2.566 18 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.599 18 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.599 18 G C -0.502 174.453 174.900 0.091 0.000 1.292 18 G CA -0.592 44.539 45.100 0.052 0.000 0.922 18 G HN 1.129 nan 8.290 nan 0.000 0.514 19 I N -1.092 119.543 120.570 0.109 0.000 2.752 19 I HA 0.507 4.675 4.170 -0.003 0.000 0.287 19 I C 0.951 177.228 176.117 0.267 0.000 1.188 19 I CA -0.502 60.861 61.300 0.105 0.000 1.427 19 I CB 0.628 38.649 38.000 0.035 0.000 1.365 19 I HN 1.141 nan 8.210 nan 0.000 0.585 20 V N 2.999 123.033 119.914 0.199 0.000 2.881 20 V HA 0.686 4.804 4.120 -0.003 0.000 0.316 20 V C -2.274 173.911 176.094 0.152 0.000 1.070 20 V CA -1.996 60.485 62.300 0.301 0.000 0.976 20 V CB 0.803 32.784 31.823 0.262 0.000 1.038 20 V HN 0.789 nan 8.190 nan 0.000 0.446 21 P HA 0.166 nan 4.420 nan 0.000 0.269 21 P C 0.753 178.082 177.300 0.049 0.000 1.215 21 P CA -0.244 62.823 63.100 -0.056 0.000 0.780 21 P CB 0.698 32.239 31.700 -0.265 0.000 0.898 22 R N 1.955 122.488 120.500 0.055 0.000 2.165 22 R HA -0.233 4.105 4.340 -0.003 0.000 0.254 22 R C 1.991 178.405 176.300 0.191 0.000 1.153 22 R CA 2.720 58.896 56.100 0.126 0.000 0.971 22 R CB -0.686 29.682 30.300 0.113 0.000 0.878 22 R HN 0.653 nan 8.270 nan 0.000 0.449 23 S N -0.654 115.146 115.700 0.167 0.000 2.387 23 S HA -0.082 4.386 4.470 -0.003 0.000 0.226 23 S C 1.877 176.710 174.600 0.387 0.000 1.026 23 S CA 0.717 59.060 58.200 0.238 0.000 0.972 23 S CB -0.419 62.898 63.200 0.195 0.000 0.814 23 S HN 0.265 nan 8.310 nan 0.000 0.477 24 F N 2.748 122.760 119.950 0.104 0.000 2.102 24 F HA 0.156 4.682 4.527 -0.001 0.000 0.298 24 F C 2.756 178.613 175.800 0.094 0.000 1.105 24 F CA 0.809 58.863 58.000 0.090 0.000 1.239 24 F CB -1.167 37.885 39.000 0.085 0.000 0.991 24 F HN 0.223 nan 8.300 nan 0.000 0.474 25 R N 0.864 121.550 120.500 0.310 0.000 2.096 25 R HA -0.165 4.173 4.340 -0.003 0.000 0.240 25 R C 2.026 178.475 176.300 0.248 0.000 1.139 25 R CA 1.687 57.917 56.100 0.218 0.000 0.952 25 R CB -1.090 29.311 30.300 0.168 0.000 0.854 25 R HN 0.359 nan 8.270 nan 0.000 0.436 26 L N -0.143 121.263 121.223 0.305 0.000 2.156 26 L HA -0.035 4.303 4.340 -0.003 0.000 0.208 26 L C 2.277 179.363 176.870 0.359 0.000 1.095 26 L CA 0.718 55.780 54.840 0.370 0.000 0.770 26 L CB -0.288 42.013 42.059 0.404 0.000 0.914 26 L HN 0.201 nan 8.230 nan 0.000 0.439 27 L N -0.561 120.816 121.223 0.256 0.000 2.083 27 L HA -0.228 4.110 4.340 -0.003 0.000 0.209 27 L C 2.190 179.150 176.870 0.151 0.000 1.083 27 L CA 1.018 55.964 54.840 0.177 0.000 0.752 27 L CB -0.591 41.526 42.059 0.096 0.000 0.899 27 L HN 0.277 nan 8.230 nan 0.000 0.433 28 D N 0.152 120.634 120.400 0.136 0.000 2.084 28 D HA -0.186 4.452 4.640 -0.003 0.000 0.194 28 D C 2.107 178.504 176.300 0.162 0.000 0.990 28 D CA 1.273 55.337 54.000 0.107 0.000 0.826 28 D CB -0.119 40.729 40.800 0.080 0.000 0.971 28 D HN 0.407 nan 8.370 nan 0.000 0.453 29 E N 0.076 120.403 120.200 0.213 0.000 2.153 29 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 29 E C 2.147 179.021 176.600 0.456 0.000 0.988 29 E CA 0.241 56.805 56.400 0.274 0.000 0.811 29 E CB -0.059 29.692 29.700 0.086 0.000 0.746 29 E HN 0.139 nan 8.360 nan 0.000 0.466 30 L N 1.493 123.022 121.223 0.510 0.000 2.056 30 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 30 L C 2.288 179.280 176.870 0.204 0.000 1.078 30 L CA 1.805 56.935 54.840 0.484 0.000 0.749 30 L CB -0.204 42.051 42.059 0.327 0.000 0.901 30 L HN 0.024 nan 8.230 nan 0.000 0.433 31 E N -0.671 119.615 120.200 0.143 0.000 2.110 31 E HA -0.309 4.039 4.350 -0.003 0.000 0.193 31 E C 2.318 178.941 176.600 0.039 0.000 0.988 31 E CA 0.979 57.417 56.400 0.063 0.000 0.804 31 E CB -0.020 29.708 29.700 0.047 0.000 0.745 31 E HN 0.372 nan 8.360 nan 0.000 0.458 32 R N 0.149 120.697 120.500 0.080 0.000 2.070 32 R HA -0.095 4.243 4.340 -0.003 0.000 0.233 32 R C 2.275 178.509 176.300 -0.110 0.000 1.137 32 R CA 2.090 58.227 56.100 0.061 0.000 0.945 32 R CB -1.131 29.286 30.300 0.195 0.000 0.845 32 R HN 0.232 nan 8.270 nan 0.000 0.430 33 G N -0.215 108.402 108.800 -0.304 0.000 2.446 33 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.217 33 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.217 33 G C 1.331 176.008 174.900 -0.373 0.000 1.168 33 G CA 0.821 45.410 45.100 -0.852 0.000 0.771 33 G HN 0.458 nan 8.290 nan 0.000 0.551 34 Q N -0.152 119.553 119.800 -0.159 0.000 2.084 34 Q HA -0.016 4.322 4.340 -0.003 0.000 0.202 34 Q C 1.370 177.320 176.000 -0.083 0.000 0.978 34 Q CA 0.534 56.281 55.803 -0.093 0.000 0.844 34 Q CB -0.081 28.631 28.738 -0.042 0.000 0.898 34 Q HN 0.300 nan 8.270 nan 0.000 0.426 35 K N 2.047 122.403 120.400 -0.073 0.000 2.361 35 K HA 0.021 4.339 4.320 -0.003 0.000 0.283 35 K C 0.062 176.609 176.600 -0.089 0.000 1.078 35 K CA -0.019 56.233 56.287 -0.059 0.000 1.041 35 K CB 0.069 32.547 32.500 -0.037 0.000 0.932 35 K HN 0.125 nan 8.250 nan 0.000 0.462 39 S N 1.662 117.432 115.700 0.116 0.000 2.634 39 S HA 0.508 4.976 4.470 -0.003 0.000 0.261 39 S C 0.044 174.699 174.600 0.091 0.000 1.271 39 S CA 0.244 58.498 58.200 0.089 0.000 0.985 39 S CB 0.528 63.778 63.200 0.083 0.000 0.968 39 S HN 1.247 nan 8.310 nan 0.000 0.568 40 E N -0.246 120.004 120.200 0.083 0.000 2.331 40 E HA 0.451 4.799 4.350 -0.003 0.000 0.272 40 E C -0.033 176.648 176.600 0.134 0.000 1.036 40 E CA -0.940 55.520 56.400 0.100 0.000 0.864 40 E CB 0.564 30.318 29.700 0.090 0.000 1.035 40 E HN 0.748 nan 8.360 nan 0.000 0.408 41 G N 2.590 111.505 108.800 0.192 0.000 2.655 41 G HA2 0.438 4.396 3.960 -0.003 0.000 0.334 41 G HA3 0.438 4.396 3.960 -0.003 0.000 0.334 41 G C -0.526 174.495 174.900 0.202 0.000 1.099 41 G CA -0.357 44.855 45.100 0.188 0.000 1.075 41 G HN 0.540 nan 8.290 nan 0.000 0.463 42 V N 0.465 120.477 119.914 0.164 0.000 2.962 42 V HA 0.966 5.084 4.120 -0.003 0.000 0.313 42 V C -0.283 175.921 176.094 0.183 0.000 1.099 42 V CA -0.628 61.782 62.300 0.185 0.000 0.971 42 V CB 1.831 33.765 31.823 0.186 0.000 1.028 42 V HN 0.952 nan 8.190 nan 0.000 0.430 43 S N 3.034 118.854 115.700 0.200 0.000 2.595 43 S HA 0.990 5.458 4.470 -0.003 0.000 0.281 43 S C -0.960 173.818 174.600 0.298 0.000 1.117 43 S CA -0.590 57.699 58.200 0.149 0.000 0.873 43 S CB 1.961 65.197 63.200 0.060 0.000 1.108 43 S HN 2.192 nan 8.310 nan 0.000 0.477 44 F N -1.814 118.201 119.950 0.108 0.000 2.665 44 F HA 0.939 5.465 4.527 -0.001 0.000 0.308 44 F C -0.243 175.720 175.800 0.272 0.000 1.112 44 F CA -0.307 57.797 58.000 0.175 0.000 0.972 44 F CB 1.169 40.244 39.000 0.126 0.000 1.295 44 F HN 1.083 nan 8.300 nan 0.000 0.440 45 G N 1.290 110.395 108.800 0.509 0.000 2.488 45 G HA2 0.475 4.433 3.960 -0.003 0.000 0.301 45 G HA3 0.475 4.433 3.960 -0.003 0.000 0.301 45 G C -2.130 172.801 174.900 0.052 0.000 1.339 45 G CA -1.226 44.055 45.100 0.302 0.000 0.803 45 G HN 0.876 nan 8.290 nan 0.000 0.482 46 L N 0.855 121.881 121.223 -0.328 0.000 2.416 46 L HA 0.220 4.558 4.340 -0.003 0.000 0.272 46 L C 1.835 178.580 176.870 -0.209 0.000 1.161 46 L CA -0.129 54.410 54.840 -0.502 0.000 0.845 46 L CB 1.495 43.259 42.059 -0.492 0.000 1.119 46 L HN 0.971 nan 8.230 nan 0.000 0.464 47 E N 1.482 121.579 120.200 -0.171 0.000 2.085 47 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 47 E C 0.096 176.655 176.600 -0.068 0.000 0.994 47 E CA 1.161 57.523 56.400 -0.064 0.000 0.801 47 E CB 0.339 30.023 29.700 -0.027 0.000 0.743 47 E HN 0.677 nan 8.360 nan 0.000 0.453 48 S N -1.931 113.708 115.700 -0.101 0.000 2.575 48 S HA 0.607 5.075 4.470 -0.003 0.000 0.278 48 S C 0.308 174.845 174.600 -0.104 0.000 1.139 48 S CA -0.424 57.728 58.200 -0.080 0.000 0.954 48 S CB 1.814 64.984 63.200 -0.050 0.000 1.054 48 S HN 0.174 nan 8.310 nan 0.000 0.483 49 A N 1.751 124.520 122.820 -0.085 0.000 2.131 49 A HA -0.083 4.235 4.320 -0.003 0.000 0.220 49 A C 1.548 179.088 177.584 -0.074 0.000 1.158 49 A CA 1.884 53.869 52.037 -0.087 0.000 0.665 49 A CB -0.936 18.026 19.000 -0.062 0.000 0.795 49 A HN 0.996 nan 8.150 nan 0.000 0.460 50 D N -0.832 119.533 120.400 -0.059 0.000 2.339 50 D HA 0.004 4.642 4.640 -0.003 0.000 0.217 50 D C 0.172 176.446 176.300 -0.044 0.000 1.050 50 D CA 0.087 54.061 54.000 -0.043 0.000 0.856 50 D CB -0.274 40.509 40.800 -0.028 0.000 0.922 50 D HN 0.195 nan 8.370 nan 0.000 0.518 51 D N 0.994 121.354 120.400 -0.066 0.000 2.342 51 D HA -0.015 4.623 4.640 -0.003 0.000 0.260 51 D C 1.402 177.668 176.300 -0.057 0.000 1.278 51 D CA -0.304 53.659 54.000 -0.061 0.000 0.910 51 D CB 0.369 41.117 40.800 -0.087 0.000 1.079 51 D HN 0.429 nan 8.370 nan 0.000 0.496 52 I N 0.996 121.552 120.570 -0.023 0.000 3.578 52 I HA 0.029 4.197 4.170 -0.003 0.000 0.295 52 I C 1.458 177.581 176.117 0.010 0.000 1.280 52 I CA 0.331 61.627 61.300 -0.006 0.000 1.347 52 I CB -0.225 37.780 38.000 0.007 0.000 1.051 52 I HN 0.260 nan 8.210 nan 0.000 0.460 53 T N -1.128 113.429 114.554 0.004 0.000 3.081 53 T HA 0.250 4.598 4.350 -0.003 0.000 0.255 53 T C 1.019 175.725 174.700 0.009 0.000 1.113 53 T CA -0.066 62.044 62.100 0.018 0.000 1.082 53 T CB -0.469 68.414 68.868 0.026 0.000 0.939 53 T HN 0.333 nan 8.240 nan 0.000 0.506 54 L N 1.349 122.549 121.223 -0.038 0.000 3.742 54 L HA -0.212 4.126 4.340 -0.003 0.000 0.431 54 L C 1.404 178.257 176.870 -0.028 0.000 1.220 54 L CA 0.530 55.313 54.840 -0.096 0.000 0.863 54 L CB -2.700 39.374 42.059 0.025 0.000 1.751 54 L HN 0.240 nan 8.230 nan 0.000 0.922 55 S N -1.910 113.737 115.700 -0.088 0.000 2.475 55 S HA 0.103 4.571 4.470 -0.003 0.000 0.224 55 S C 0.786 175.352 174.600 -0.057 0.000 1.042 55 S CA 0.399 58.505 58.200 -0.157 0.000 0.935 55 S CB 0.129 63.164 63.200 -0.275 0.000 0.801 55 S HN 0.622 nan 8.310 nan 0.000 0.509 56 N N 0.547 119.240 118.700 -0.012 0.000 2.424 56 N HA 0.390 5.128 4.740 -0.003 0.000 0.271 56 N C -1.768 173.708 175.510 -0.057 0.000 0.985 56 N CA -0.355 52.773 53.050 0.130 0.000 0.921 56 N CB 0.776 39.357 38.487 0.158 0.000 1.149 56 N HN 0.169 nan 8.380 nan 0.000 0.492 57 W N 1.237 122.547 121.300 0.016 0.000 2.656 57 W HA 0.435 5.093 4.660 -0.004 0.000 0.327 57 W C -0.285 176.258 176.519 0.040 0.000 1.041 57 W CA -0.675 56.687 57.345 0.029 0.000 1.229 57 W CB 1.311 30.783 29.460 0.020 0.000 1.397 57 W HN 0.238 nan 8.180 nan 0.000 0.479 58 S N 2.457 118.289 115.700 0.221 0.000 2.489 58 S HA 0.555 5.023 4.470 -0.003 0.000 0.277 58 S C -0.437 174.292 174.600 0.216 0.000 1.230 58 S CA -0.382 57.918 58.200 0.167 0.000 1.053 58 S CB 0.110 63.367 63.200 0.096 0.000 0.955 58 S HN 0.448 nan 8.310 nan 0.000 0.488 59 C N 2.581 121.983 119.300 0.169 0.000 2.707 59 C HA 0.810 5.268 4.460 -0.003 0.000 0.313 59 C C 0.241 175.307 174.990 0.126 0.000 1.209 59 C CA -0.815 58.307 59.018 0.173 0.000 1.635 59 C CB 1.804 29.619 27.740 0.124 0.000 2.206 59 C HN 0.742 nan 8.230 nan 0.000 0.485 60 T N 2.177 116.820 114.554 0.148 0.000 2.848 60 T HA 0.612 4.960 4.350 -0.003 0.000 0.285 60 T C -0.809 173.999 174.700 0.179 0.000 0.995 60 T CA -0.154 62.039 62.100 0.155 0.000 0.970 60 T CB 0.929 69.882 68.868 0.141 0.000 0.976 60 T HN 0.465 nan 8.240 nan 0.000 0.441 61 I N 2.869 123.575 120.570 0.226 0.000 2.389 61 I HA 0.394 4.562 4.170 -0.003 0.000 0.288 61 I C -0.445 175.902 176.117 0.382 0.000 0.999 61 I CA -0.921 60.535 61.300 0.259 0.000 1.129 61 I CB 1.410 39.540 38.000 0.218 0.000 1.288 61 I HN 0.632 nan 8.210 nan 0.000 0.444 62 F N 5.614 125.667 119.950 0.171 0.000 2.495 62 F HA 0.424 4.950 4.527 -0.002 0.000 0.365 62 F C 1.267 177.193 175.800 0.210 0.000 1.090 62 F CA -0.402 57.702 58.000 0.172 0.000 1.235 62 F CB 0.763 39.830 39.000 0.113 0.000 1.119 62 F HN 0.523 nan 8.300 nan 0.000 0.562 63 G N 4.380 113.031 108.800 -0.247 0.000 2.559 63 G HA2 0.034 3.992 3.960 -0.003 0.000 0.235 63 G HA3 0.034 3.992 3.960 -0.003 0.000 0.235 63 G C -0.902 173.651 174.900 -0.579 0.000 1.266 63 G CA -0.541 44.420 45.100 -0.232 0.000 0.847 63 G HN 0.692 nan 8.290 nan 0.000 0.583 64 Q N 1.175 120.850 119.800 -0.208 0.000 2.295 64 Q HA 0.336 4.674 4.340 -0.003 0.000 0.259 64 Q C -2.142 173.799 176.000 -0.100 0.000 0.976 64 Q CA -1.799 53.915 55.803 -0.148 0.000 0.923 64 Q CB 1.130 29.836 28.738 -0.053 0.000 1.185 64 Q HN 0.199 nan 8.270 nan 0.000 0.410 65 P HA 0.086 nan 4.420 nan 0.000 0.262 65 P C 0.067 177.380 177.300 0.021 0.000 1.182 65 P CA 0.980 64.078 63.100 -0.003 0.000 0.761 65 P CB 0.611 32.348 31.700 0.062 0.000 0.795 66 G N 1.185 109.999 108.800 0.024 0.000 2.130 66 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.216 66 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.216 66 G C 0.106 175.021 174.900 0.024 0.000 0.999 66 G CA 0.133 45.247 45.100 0.024 0.000 0.686 66 G HN 0.856 nan 8.290 nan 0.000 0.515 67 T N -3.982 110.590 114.554 0.030 0.000 2.838 67 T HA 0.666 5.014 4.350 -0.003 0.000 0.292 67 T C 1.394 176.054 174.700 -0.066 0.000 1.113 67 T CA 0.336 62.457 62.100 0.034 0.000 1.008 67 T CB 1.496 70.489 68.868 0.209 0.000 1.259 67 T HN 1.350 nan 8.240 nan 0.000 0.520 68 V N -1.315 118.449 119.914 -0.250 0.000 3.186 68 V HA 0.123 4.241 4.120 -0.003 0.000 0.270 68 V C 1.379 177.214 176.094 -0.433 0.000 1.149 68 V CA 1.039 63.102 62.300 -0.395 0.000 1.160 68 V CB -1.762 29.724 31.823 -0.563 0.000 0.758 68 V HN 0.773 nan 8.190 nan 0.000 0.516 69 F N -0.040 119.912 119.950 0.003 0.000 2.731 69 F HA 0.357 4.882 4.527 -0.003 0.000 0.298 69 F C 1.313 177.109 175.800 -0.008 0.000 1.106 69 F CA -0.516 57.519 58.000 0.058 0.000 1.329 69 F CB -0.020 38.986 39.000 0.010 0.000 1.100 69 F HN 0.101 nan 8.300 nan 0.000 0.592 70 E N 2.223 122.465 120.200 0.071 0.000 2.966 70 E HA -0.224 4.124 4.350 -0.003 0.000 0.254 70 E C 0.283 176.887 176.600 0.006 0.000 0.923 70 E CA 0.467 56.855 56.400 -0.019 0.000 0.960 70 E CB -0.052 29.651 29.700 0.006 0.000 0.901 70 E HN 0.275 nan 8.360 nan 0.000 0.525 71 N N 2.139 120.830 118.700 -0.016 0.000 2.828 71 N HA -0.210 4.528 4.740 -0.003 0.000 0.248 71 N C -0.922 174.724 175.510 0.228 0.000 1.044 71 N CA 1.168 54.376 53.050 0.263 0.000 0.851 71 N CB -0.748 37.856 38.487 0.194 0.000 1.136 71 N HN 0.515 nan 8.380 nan 0.000 0.572 72 R N 0.315 120.884 120.500 0.114 0.000 2.604 72 R HA 0.556 4.894 4.340 -0.003 0.000 0.287 72 R C 0.253 176.580 176.300 0.046 0.000 0.970 72 R CA -0.756 55.349 56.100 0.008 0.000 0.946 72 R CB 1.350 31.576 30.300 -0.124 0.000 1.127 72 R HN -0.052 nan 8.270 nan 0.000 0.473 73 I N 2.931 123.452 120.570 -0.082 0.000 2.354 73 I HA 0.273 4.441 4.170 -0.003 0.000 0.292 73 I C -0.595 175.405 176.117 -0.194 0.000 0.989 73 I CA -0.871 60.446 61.300 0.028 0.000 1.188 73 I CB 0.821 38.864 38.000 0.072 0.000 1.342 73 I HN 0.499 nan 8.210 nan 0.000 0.457 74 Y N 3.325 123.759 120.300 0.223 0.000 2.335 74 Y HA 0.376 4.924 4.550 -0.004 0.000 0.338 74 Y C 0.694 176.717 175.900 0.206 0.000 0.977 74 Y CA -0.443 57.821 58.100 0.274 0.000 1.114 74 Y CB 1.900 40.629 38.460 0.448 0.000 1.182 74 Y HN 0.429 nan 8.280 nan 0.000 0.463 75 S N 5.089 120.971 115.700 0.303 0.000 2.508 75 S HA 0.795 5.263 4.470 -0.003 0.000 0.284 75 S C -0.656 174.027 174.600 0.138 0.000 1.192 75 S CA -0.734 57.578 58.200 0.186 0.000 1.070 75 S CB 0.297 63.585 63.200 0.147 0.000 1.004 75 S HN 0.583 nan 8.310 nan 0.000 0.493 76 L N 0.143 121.381 121.223 0.025 0.000 2.491 76 L HA 0.809 5.147 4.340 -0.003 0.000 0.254 76 L C -1.015 175.849 176.870 -0.009 0.000 1.048 76 L CA -0.965 53.825 54.840 -0.082 0.000 0.855 76 L CB 2.064 43.858 42.059 -0.442 0.000 1.466 76 L HN 0.350 nan 8.230 nan 0.000 0.409 77 T N 1.874 116.421 114.554 -0.012 0.000 2.841 77 T HA 0.653 5.001 4.350 -0.003 0.000 0.285 77 T C -0.459 174.269 174.700 0.048 0.000 0.991 77 T CA -0.192 61.942 62.100 0.056 0.000 0.966 77 T CB 1.415 70.324 68.868 0.068 0.000 0.962 77 T HN 0.411 nan 8.240 nan 0.000 0.438 78 I N 3.423 124.054 120.570 0.102 0.000 2.378 78 I HA 0.487 4.655 4.170 -0.003 0.000 0.291 78 I C -0.995 175.222 176.117 0.167 0.000 0.992 78 I CA -0.907 60.426 61.300 0.056 0.000 1.154 78 I CB 1.458 39.410 38.000 -0.080 0.000 1.315 78 I HN 0.557 nan 8.210 nan 0.000 0.448 79 F N 6.967 126.899 119.950 -0.031 0.000 2.427 79 F HA 0.454 4.979 4.527 -0.003 0.000 0.348 79 F C -0.403 175.344 175.800 -0.089 0.000 1.125 79 F CA -0.743 57.253 58.000 -0.008 0.000 0.989 79 F CB 0.785 39.774 39.000 -0.017 0.000 1.165 79 F HN 0.350 nan 8.300 nan 0.000 0.442 80 C N 6.766 125.574 119.300 -0.819 0.000 2.225 80 C HA 0.325 4.783 4.460 -0.003 0.000 0.328 80 C C 0.133 174.597 174.990 -0.877 0.000 1.187 80 C CA -0.943 57.603 59.018 -0.786 0.000 1.665 80 C CB -1.174 26.026 27.740 -0.901 0.000 2.253 80 C HN 0.840 nan 8.230 nan 0.000 0.497 81 D N 1.269 121.356 120.400 -0.522 0.000 2.346 81 D HA -0.009 4.628 4.640 -0.003 0.000 0.249 81 D C 0.410 176.678 176.300 -0.054 0.000 1.308 81 D CA -0.185 53.698 54.000 -0.195 0.000 0.987 81 D CB 0.472 41.350 40.800 0.131 0.000 1.114 81 D HN 0.478 nan 8.370 nan 0.000 0.529 82 D N -1.919 118.498 120.400 0.028 0.000 2.363 82 D HA -0.021 4.617 4.640 -0.003 0.000 0.220 82 D C 0.724 177.058 176.300 0.056 0.000 0.994 82 D CA 0.408 54.435 54.000 0.044 0.000 0.890 82 D CB 0.001 40.829 40.800 0.047 0.000 0.906 82 D HN 0.242 nan 8.370 nan 0.000 0.530 83 N N -0.368 118.365 118.700 0.056 0.000 2.412 83 N HA -0.076 4.662 4.740 -0.003 0.000 0.184 83 N C -0.129 175.417 175.510 0.059 0.000 1.101 83 N CA 0.014 53.091 53.050 0.045 0.000 0.881 83 N CB -0.033 38.471 38.487 0.028 0.000 0.969 83 N HN 0.302 nan 8.380 nan 0.000 0.459 84 Y N 4.007 124.286 120.300 -0.036 0.000 2.511 84 Y HA 0.086 4.634 4.550 -0.004 0.000 0.332 84 Y C -1.356 174.566 175.900 0.036 0.000 1.177 84 Y CA -1.347 56.742 58.100 -0.019 0.000 1.422 84 Y CB 1.003 39.417 38.460 -0.077 0.000 1.271 84 Y HN 0.014 nan 8.280 nan 0.000 0.550 85 P HA -0.006 nan 4.420 nan 0.000 0.255 85 P C 0.181 177.402 177.300 -0.132 0.000 1.248 85 P CA 0.711 63.255 63.100 -0.926 0.000 0.807 85 P CB 0.474 31.764 31.700 -0.684 0.000 1.150 86 D N -0.159 120.214 120.400 -0.044 0.000 2.224 86 D HA 0.000 4.638 4.640 -0.003 0.000 0.205 86 D C 0.455 176.850 176.300 0.158 0.000 0.965 86 D CA 1.004 55.049 54.000 0.074 0.000 0.852 86 D CB 0.294 41.103 40.800 0.017 0.000 0.947 86 D HN 0.174 nan 8.370 nan 0.000 0.494 87 S N 0.915 116.631 115.700 0.025 0.000 2.537 87 S HA 0.376 4.844 4.470 -0.003 0.000 0.301 87 S C -2.444 171.818 174.600 -0.563 0.000 1.092 87 S CA -1.250 56.865 58.200 -0.141 0.000 1.048 87 S CB 2.595 65.749 63.200 -0.076 0.000 1.053 87 S HN -0.025 nan 8.310 nan 0.000 0.501 88 P HA 0.291 nan 4.420 nan 0.000 0.271 88 P C -2.740 174.170 177.300 -0.650 0.000 1.218 88 P CA -1.290 60.924 63.100 -1.478 0.000 0.780 88 P CB -0.629 30.499 31.700 -0.953 0.000 0.901 89 P HA 0.144 nan 4.420 nan 0.000 0.274 89 P C -0.140 177.050 177.300 -0.184 0.000 1.256 89 P CA -0.070 62.856 63.100 -0.290 0.000 0.795 89 P CB -0.023 31.479 31.700 -0.330 0.000 1.038 90 T N -2.222 112.310 114.554 -0.036 0.000 2.882 90 T HA 0.525 4.873 4.350 -0.003 0.000 0.287 90 T C -0.304 174.387 174.700 -0.014 0.000 0.992 90 T CA -0.572 61.524 62.100 -0.006 0.000 1.076 90 T CB 0.253 69.152 68.868 0.052 0.000 0.961 90 T HN 0.106 nan 8.240 nan 0.000 0.490 91 V N 4.126 124.019 119.914 -0.035 0.000 2.531 91 V HA 0.662 4.780 4.120 -0.003 0.000 0.301 91 V C -0.244 175.831 176.094 -0.033 0.000 1.034 91 V CA -0.959 61.310 62.300 -0.052 0.000 0.865 91 V CB 1.421 33.200 31.823 -0.073 0.000 0.995 91 V HN 1.130 nan 8.190 nan 0.000 0.424 92 K N 3.321 123.693 120.400 -0.047 0.000 2.498 92 K HA 0.646 4.964 4.320 -0.003 0.000 0.254 92 K C -1.557 175.033 176.600 -0.017 0.000 0.933 92 K CA -0.712 55.572 56.287 -0.005 0.000 0.806 92 K CB 2.163 34.655 32.500 -0.013 0.000 1.301 92 K HN 0.293 nan 8.250 nan 0.000 0.432 93 F N 2.200 122.175 119.950 0.041 0.000 2.427 93 F HA 0.100 4.625 4.527 -0.003 0.000 0.352 93 F C 1.176 177.112 175.800 0.228 0.000 1.100 93 F CA 0.139 58.236 58.000 0.161 0.000 1.191 93 F CB 0.995 40.144 39.000 0.248 0.000 1.128 93 F HN 0.651 nan 8.300 nan 0.000 0.533 94 D N 0.800 121.434 120.400 0.389 0.000 2.201 94 D HA -0.028 4.610 4.640 -0.003 0.000 0.209 94 D C 0.625 177.184 176.300 0.431 0.000 0.961 94 D CA 0.975 55.194 54.000 0.366 0.000 0.861 94 D CB -0.146 40.781 40.800 0.211 0.000 0.997 94 D HN 0.380 nan 8.370 nan 0.000 0.486 95 T N 2.213 117.027 114.554 0.433 0.000 2.884 95 T HA 0.122 4.470 4.350 -0.003 0.000 0.298 95 T C 0.545 175.460 174.700 0.357 0.000 0.998 95 T CA -0.330 61.971 62.100 0.335 0.000 1.124 95 T CB 1.576 70.651 68.868 0.345 0.000 0.931 95 T HN -0.136 nan 8.240 nan 0.000 0.531 96 K N 2.640 123.020 120.400 -0.033 0.000 2.401 96 K HA 0.409 4.727 4.320 -0.003 0.000 0.278 96 K C -0.369 176.270 176.600 0.065 0.000 1.018 96 K CA 0.029 56.145 56.287 -0.285 0.000 0.981 96 K CB 0.633 32.865 32.500 -0.447 0.000 0.933 96 K HN 0.527 nan 8.250 nan 0.000 0.477 97 I N 1.268 121.850 120.570 0.020 0.000 2.913 97 I HA 0.146 4.314 4.170 -0.003 0.000 0.302 97 I C -1.185 174.910 176.117 -0.036 0.000 1.246 97 I CA -0.621 60.640 61.300 -0.065 0.000 1.010 97 I CB 2.266 39.905 38.000 -0.602 0.000 1.259 97 I HN 0.490 nan 8.210 nan 0.000 0.434 98 E N 7.900 128.109 120.200 0.014 0.000 2.145 98 E HA 0.518 4.866 4.350 -0.003 0.000 0.262 98 E C -1.226 175.409 176.600 0.058 0.000 0.883 98 E CA -0.379 56.034 56.400 0.021 0.000 0.748 98 E CB 2.023 31.731 29.700 0.013 0.000 1.140 98 E HN 0.509 nan 8.360 nan 0.000 0.417 99 M N 0.836 120.431 119.600 -0.008 0.000 2.484 99 M HA 0.102 4.580 4.480 -0.003 0.000 0.289 99 M C 1.198 177.494 176.300 -0.007 0.000 1.206 99 M CA -0.562 54.734 55.300 -0.005 0.000 0.892 99 M CB 2.307 34.835 32.600 -0.119 0.000 1.712 99 M HN 0.398 nan 8.290 nan 0.000 0.462 100 S N -0.233 115.471 115.700 0.008 0.000 2.440 100 S HA -0.117 4.351 4.470 -0.003 0.000 0.238 100 S C 1.284 175.887 174.600 0.005 0.000 1.010 100 S CA 1.372 59.577 58.200 0.008 0.000 0.972 100 S CB -0.789 62.418 63.200 0.013 0.000 0.774 100 S HN 0.889 nan 8.310 nan 0.000 0.501 101 C N 0.185 119.485 119.300 -0.000 0.000 2.780 101 C HA 0.724 5.182 4.460 -0.003 0.000 0.287 101 C C 0.266 175.268 174.990 0.021 0.000 1.288 101 C CA -1.012 58.014 59.018 0.012 0.000 1.713 101 C CB -1.459 26.292 27.740 0.018 0.000 1.955 101 C HN 0.288 nan 8.230 nan 0.000 0.613 102 V N 3.360 123.276 119.914 0.003 0.000 2.417 102 V HA 0.399 4.517 4.120 -0.003 0.000 0.291 102 V C -0.051 176.045 176.094 0.002 0.000 1.024 102 V CA -0.103 62.202 62.300 0.008 0.000 0.861 102 V CB 1.586 33.371 31.823 -0.063 0.000 0.985 102 V HN 0.565 nan 8.190 nan 0.000 0.436 103 D N 3.634 124.032 120.400 -0.004 0.000 2.414 103 D HA 0.067 4.705 4.640 -0.003 0.000 0.259 103 D C 0.850 177.144 176.300 -0.011 0.000 1.269 103 D CA -0.477 53.516 54.000 -0.011 0.000 1.028 103 D CB 0.425 41.212 40.800 -0.021 0.000 1.093 103 D HN 0.236 nan 8.370 nan 0.000 0.545 104 N N -0.759 117.941 118.700 0.001 0.000 2.364 104 N HA -0.093 4.645 4.740 -0.003 0.000 0.183 104 N C 0.935 176.456 175.510 0.018 0.000 1.022 104 N CA 0.630 53.704 53.050 0.041 0.000 0.883 104 N CB -0.393 38.117 38.487 0.040 0.000 0.965 104 N HN 0.414 nan 8.380 nan 0.000 0.438 105 C N -0.983 118.233 119.300 -0.141 0.000 2.906 105 C HA 0.437 4.895 4.460 -0.003 0.000 0.274 105 C C 1.596 176.037 174.990 -0.915 0.000 1.257 105 C CA 0.013 58.806 59.018 -0.374 0.000 1.695 105 C CB -0.682 26.939 27.740 -0.199 0.000 1.958 105 C HN 0.582 nan 8.230 nan 0.000 0.619 106 G N 1.952 110.345 108.800 -0.678 0.000 2.157 106 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.239 106 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.239 106 G C 0.073 174.918 174.900 -0.092 0.000 0.982 106 G CA 0.199 44.996 45.100 -0.506 0.000 0.650 106 G HN 0.734 nan 8.290 nan 0.000 0.527 107 R N -0.069 120.370 120.500 -0.102 0.000 2.428 107 R HA 0.685 5.023 4.340 -0.003 0.000 0.294 107 R C 0.015 176.334 176.300 0.032 0.000 1.000 107 R CA -0.748 55.343 56.100 -0.015 0.000 0.960 107 R CB 1.582 31.854 30.300 -0.047 0.000 1.076 107 R HN 0.115 nan 8.270 nan 0.000 0.475 108 V N 5.172 125.120 119.914 0.057 0.000 2.521 108 V HA 0.078 4.196 4.120 -0.003 0.000 0.286 108 V C 0.657 176.765 176.094 0.023 0.000 1.034 108 V CA -0.124 62.213 62.300 0.062 0.000 1.045 108 V CB 0.525 32.387 31.823 0.064 0.000 0.974 108 V HN 0.649 nan 8.190 nan 0.000 0.480 109 I N 5.819 126.402 120.570 0.022 0.000 2.329 109 I HA 0.127 4.295 4.170 -0.003 0.000 0.295 109 I C 1.593 177.718 176.117 0.013 0.000 1.109 109 I CA 0.040 61.347 61.300 0.011 0.000 1.297 109 I CB 0.265 38.271 38.000 0.010 0.000 1.433 109 I HN 0.718 nan 8.210 nan 0.000 0.509 110 K N 5.542 125.946 120.400 0.006 0.000 2.089 110 K HA -0.244 4.074 4.320 -0.003 0.000 0.210 110 K C 1.254 177.863 176.600 0.016 0.000 1.048 110 K CA 1.905 58.196 56.287 0.008 0.000 0.926 110 K CB 0.081 32.578 32.500 -0.005 0.000 0.714 110 K HN 0.590 nan 8.250 nan 0.000 0.448 111 N N 0.951 119.659 118.700 0.013 0.000 2.494 111 N HA -0.054 4.684 4.740 -0.003 0.000 0.182 111 N C 0.320 175.843 175.510 0.021 0.000 1.076 111 N CA 0.632 53.691 53.050 0.015 0.000 0.908 111 N CB -0.036 38.459 38.487 0.012 0.000 0.967 111 N HN 0.300 nan 8.380 nan 0.000 0.449 112 N N 0.138 118.851 118.700 0.022 0.000 2.270 112 N HA 0.108 4.846 4.740 -0.003 0.000 0.198 112 N C -0.674 174.856 175.510 0.033 0.000 1.117 112 N CA 0.008 53.073 53.050 0.026 0.000 0.845 112 N CB 0.678 39.176 38.487 0.020 0.000 0.980 112 N HN 0.104 nan 8.380 nan 0.000 0.486 113 L N -0.324 120.922 121.223 0.039 0.000 2.439 113 L HA 0.276 4.614 4.340 -0.003 0.000 0.270 113 L C 1.150 178.062 176.870 0.069 0.000 0.972 113 L CA -0.614 54.257 54.840 0.051 0.000 0.836 113 L CB 1.506 43.589 42.059 0.041 0.000 1.255 113 L HN 0.056 nan 8.230 nan 0.000 0.404 114 H N 4.433 123.508 119.070 0.009 0.000 2.265 114 H HA -0.223 4.331 4.556 -0.004 0.000 0.295 114 H C 1.632 176.991 175.328 0.050 0.000 1.084 114 H CA 3.255 59.315 56.048 0.021 0.000 1.261 114 H CB 0.098 29.855 29.762 -0.007 0.000 1.360 114 H HN 0.697 nan 8.280 nan 0.000 0.487 115 I N -1.141 119.461 120.570 0.054 0.000 2.567 115 I HA -0.118 4.050 4.170 -0.003 0.000 0.257 115 I C 1.890 178.161 176.117 0.256 0.000 1.184 115 I CA 1.361 62.647 61.300 -0.024 0.000 1.451 115 I CB -0.394 37.356 38.000 -0.418 0.000 1.089 115 I HN 0.254 nan 8.210 nan 0.000 0.441 116 L N 0.230 121.567 121.223 0.191 0.000 2.145 116 L HA 0.029 4.367 4.340 -0.003 0.000 0.201 116 L C 2.690 179.647 176.870 0.145 0.000 1.075 116 L CA 0.902 55.875 54.840 0.221 0.000 0.773 116 L CB -0.597 41.514 42.059 0.086 0.000 0.936 116 L HN 0.199 nan 8.230 nan 0.000 0.451 117 K N 1.260 121.690 120.400 0.050 0.000 2.001 117 K HA -0.172 4.146 4.320 -0.003 0.000 0.214 117 K C 0.375 176.976 176.600 0.002 0.000 1.050 117 K CA 1.911 58.203 56.287 0.009 0.000 0.934 117 K CB -0.051 32.434 32.500 -0.025 0.000 0.718 117 K HN 0.331 nan 8.250 nan 0.000 0.443 118 N N 0.732 119.369 118.700 -0.104 0.000 3.131 118 N HA 0.027 4.765 4.740 -0.003 0.000 0.312 118 N C -0.883 174.661 175.510 0.055 0.000 1.433 118 N CA -0.468 52.522 53.050 -0.100 0.000 1.141 118 N CB 0.158 38.454 38.487 -0.318 0.000 1.431 118 N HN 0.276 nan 8.380 nan 0.000 0.523 119 W N 2.013 123.306 121.300 -0.012 0.000 2.160 119 W HA 0.055 4.713 4.660 -0.004 0.000 0.352 119 W C -0.397 176.076 176.519 -0.076 0.000 1.288 119 W CA 0.706 58.094 57.345 0.072 0.000 1.279 119 W CB 0.470 29.957 29.460 0.046 0.000 1.181 119 W HN 0.200 nan 8.180 nan 0.000 0.593 120 N N 3.352 121.461 118.700 -0.985 0.000 2.287 120 N HA 0.122 4.860 4.740 -0.003 0.000 0.289 120 N C 0.861 175.598 175.510 -1.288 0.000 1.066 120 N CA -0.504 51.952 53.050 -0.990 0.000 0.841 120 N CB 1.410 39.177 38.487 -1.200 0.000 1.599 120 N HN 0.588 nan 8.380 nan 0.000 0.476 121 R N 2.126 122.233 120.500 -0.655 0.000 2.328 121 R HA 0.066 4.404 4.340 -0.003 0.000 0.207 121 R C -0.166 175.851 176.300 -0.472 0.000 1.056 121 R CA 0.836 56.674 56.100 -0.437 0.000 1.016 121 R CB -0.192 29.994 30.300 -0.190 0.000 0.872 121 R HN 0.392 nan 8.270 nan 0.000 0.471 122 N N 0.079 118.425 118.700 -0.589 0.000 2.412 122 N HA -0.021 4.717 4.740 -0.003 0.000 0.184 122 N C -0.478 174.813 175.510 -0.365 0.000 1.101 122 N CA 0.394 53.192 53.050 -0.420 0.000 0.881 122 N CB 0.069 38.342 38.487 -0.357 0.000 0.969 122 N HN 0.151 nan 8.380 nan 0.000 0.459 123 Y N 1.317 121.258 120.300 -0.597 0.000 2.314 123 Y HA 0.223 4.771 4.550 -0.004 0.000 0.334 123 Y C 1.568 177.264 175.900 -0.339 0.000 1.266 123 Y CA -1.137 56.617 58.100 -0.575 0.000 1.391 123 Y CB 0.292 38.176 38.460 -0.961 0.000 1.306 123 Y HN -0.144 nan 8.280 nan 0.000 0.558 124 T N -2.703 111.882 114.554 0.052 0.000 2.864 124 T HA 0.476 4.824 4.350 -0.003 0.000 0.289 124 T C 0.966 175.688 174.700 0.037 0.000 1.082 124 T CA -0.790 61.358 62.100 0.080 0.000 1.009 124 T CB 0.943 69.777 68.868 -0.056 0.000 1.234 124 T HN 0.446 nan 8.240 nan 0.000 0.526 125 I N 0.698 121.152 120.570 -0.193 0.000 2.145 125 I HA -0.221 3.947 4.170 -0.003 0.000 0.244 125 I C 2.838 178.639 176.117 -0.526 0.000 1.075 125 I CA 2.134 63.145 61.300 -0.482 0.000 1.332 125 I CB -0.348 37.086 38.000 -0.944 0.000 1.033 125 I HN 0.923 nan 8.210 nan 0.000 0.410 126 E N 0.520 120.335 120.200 -0.643 0.000 2.058 126 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 126 E C 2.057 178.553 176.600 -0.173 0.000 0.997 126 E CA 2.184 58.341 56.400 -0.405 0.000 0.801 126 E CB -0.051 29.511 29.700 -0.230 0.000 0.746 126 E HN 0.472 nan 8.360 nan 0.000 0.450 127 T N 1.359 115.836 114.554 -0.127 0.000 2.685 127 T HA -0.205 4.143 4.350 -0.003 0.000 0.268 127 T C 1.893 176.529 174.700 -0.107 0.000 1.034 127 T CA 1.703 63.736 62.100 -0.113 0.000 1.149 127 T CB -0.281 68.504 68.868 -0.139 0.000 0.860 127 T HN 0.222 nan 8.240 nan 0.000 0.449 128 I N 0.509 121.040 120.570 -0.066 0.000 2.202 128 I HA -0.115 4.053 4.170 -0.003 0.000 0.242 128 I C 2.361 178.435 176.117 -0.072 0.000 1.091 128 I CA 1.155 62.431 61.300 -0.041 0.000 1.368 128 I CB -0.460 37.529 38.000 -0.019 0.000 1.058 128 I HN 0.181 nan 8.210 nan 0.000 0.410 129 L N 0.506 121.670 121.223 -0.098 0.000 1.989 129 L HA -0.246 4.092 4.340 -0.003 0.000 0.211 129 L C 2.589 179.440 176.870 -0.031 0.000 1.071 129 L CA 1.625 56.428 54.840 -0.062 0.000 0.749 129 L CB -0.630 41.403 42.059 -0.043 0.000 0.890 129 L HN 0.209 nan 8.230 nan 0.000 0.431 130 I N -0.550 120.000 120.570 -0.033 0.000 2.151 130 I HA -0.344 3.824 4.170 -0.003 0.000 0.243 130 I C 2.686 178.776 176.117 -0.045 0.000 1.080 130 I CA 1.438 62.722 61.300 -0.027 0.000 1.339 130 I CB -0.364 37.616 38.000 -0.033 0.000 1.039 130 I HN 0.207 nan 8.210 nan 0.000 0.409 131 S N 0.688 116.349 115.700 -0.064 0.000 2.382 131 S HA -0.113 4.355 4.470 -0.003 0.000 0.228 131 S C 1.975 176.544 174.600 -0.052 0.000 1.027 131 S CA 1.218 59.379 58.200 -0.065 0.000 0.991 131 S CB -0.279 62.876 63.200 -0.075 0.000 0.823 131 S HN 0.332 nan 8.310 nan 0.000 0.469 132 L N 0.464 121.661 121.223 -0.043 0.000 2.093 132 L HA -0.011 4.327 4.340 -0.003 0.000 0.208 132 L C 2.669 179.485 176.870 -0.090 0.000 1.085 132 L CA 1.062 55.880 54.840 -0.037 0.000 0.755 132 L CB -0.315 41.752 42.059 0.013 0.000 0.904 132 L HN 0.182 nan 8.230 nan 0.000 0.435 133 R N -0.587 119.872 120.500 -0.069 0.000 2.115 133 R HA -0.132 4.206 4.340 -0.003 0.000 0.230 133 R C 2.393 178.631 176.300 -0.103 0.000 1.111 133 R CA 0.968 57.014 56.100 -0.090 0.000 0.976 133 R CB 0.095 30.381 30.300 -0.023 0.000 0.870 133 R HN 0.365 nan 8.270 nan 0.000 0.445 134 Q N -0.035 119.720 119.800 -0.075 0.000 2.187 134 Q HA -0.110 4.228 4.340 -0.003 0.000 0.199 134 Q C 1.651 177.605 176.000 -0.076 0.000 0.957 134 Q CA 0.800 56.565 55.803 -0.064 0.000 0.857 134 Q CB 0.148 28.856 28.738 -0.050 0.000 0.929 134 Q HN 0.295 nan 8.270 nan 0.000 0.453 135 E N 0.632 120.777 120.200 -0.093 0.000 2.209 135 E HA -0.135 4.213 4.350 -0.003 0.000 0.196 135 E C 1.862 178.378 176.600 -0.140 0.000 0.993 135 E CA 0.874 57.216 56.400 -0.097 0.000 0.819 135 E CB -0.160 29.483 29.700 -0.097 0.000 0.745 135 E HN 0.413 nan 8.360 nan 0.000 0.477 136 M N -0.245 119.204 119.600 -0.252 0.000 2.296 136 M HA -0.090 4.388 4.480 -0.003 0.000 0.265 136 M C 2.026 178.318 176.300 -0.014 0.000 1.064 136 M CA 0.874 55.958 55.300 -0.360 0.000 1.109 136 M CB -0.070 32.153 32.600 -0.628 0.000 1.396 136 M HN 0.032 nan 8.290 nan 0.000 0.430 137 L N -0.230 120.977 121.223 -0.025 0.000 2.478 137 L HA -0.000 4.338 4.340 -0.003 0.000 0.223 137 L C 1.455 178.340 176.870 0.026 0.000 1.140 137 L CA -0.277 54.574 54.840 0.018 0.000 0.842 137 L CB -0.599 41.459 42.059 -0.001 0.000 0.953 137 L HN 0.267 nan 8.230 nan 0.000 0.452 138 S N -1.871 113.840 115.700 0.019 0.000 2.614 138 S HA 0.114 4.582 4.470 -0.003 0.000 0.265 138 S C 1.176 175.798 174.600 0.036 0.000 1.303 138 S CA -0.434 57.777 58.200 0.018 0.000 1.000 138 S CB 1.660 64.864 63.200 0.007 0.000 0.935 138 S HN 0.050 nan 8.310 nan 0.000 0.551 139 S N 0.783 116.497 115.700 0.024 0.000 2.470 139 S HA 0.126 4.594 4.470 -0.003 0.000 0.225 139 S C 1.979 176.594 174.600 0.025 0.000 1.006 139 S CA 0.497 58.711 58.200 0.023 0.000 0.934 139 S CB -0.624 62.584 63.200 0.013 0.000 0.778 139 S HN 0.888 nan 8.310 nan 0.000 0.517 140 A N 1.771 124.606 122.820 0.026 0.000 2.168 140 A HA 0.030 4.348 4.320 -0.003 0.000 0.215 140 A C 1.736 179.346 177.584 0.044 0.000 1.152 140 A CA 0.926 52.979 52.037 0.026 0.000 0.716 140 A CB -0.116 18.896 19.000 0.020 0.000 0.794 140 A HN 0.407 nan 8.150 nan 0.000 0.465 141 N N -0.567 118.178 118.700 0.075 0.000 2.503 141 N HA -0.029 4.709 4.740 -0.003 0.000 0.210 141 N C 1.527 177.160 175.510 0.204 0.000 1.077 141 N CA 1.078 54.223 53.050 0.159 0.000 0.855 141 N CB -0.258 38.341 38.487 0.186 0.000 1.323 141 N HN 0.714 nan 8.380 nan 0.000 0.452 142 K N 1.284 121.785 120.400 0.168 0.000 2.360 142 K HA 0.028 4.346 4.320 -0.003 0.000 0.201 142 K C 1.037 177.622 176.600 -0.024 0.000 1.046 142 K CA 1.022 57.393 56.287 0.141 0.000 0.945 142 K CB 0.130 32.695 32.500 0.108 0.000 0.750 142 K HN 0.009 nan 8.250 nan 0.000 0.464 143 R N 0.565 121.043 120.500 -0.037 0.000 2.543 143 R HA 0.311 4.649 4.340 -0.003 0.000 0.323 143 R C -0.161 176.083 176.300 -0.093 0.000 1.002 143 R CA -0.352 55.706 56.100 -0.070 0.000 1.106 143 R CB 0.439 30.718 30.300 -0.035 0.000 1.280 143 R HN 0.106 nan 8.270 nan 0.000 0.549 144 L N 3.157 124.314 121.223 -0.110 0.000 2.410 144 L HA 0.192 4.530 4.340 -0.003 0.000 0.273 144 L C -2.134 174.643 176.870 -0.155 0.000 1.144 144 L CA -1.834 52.947 54.840 -0.099 0.000 0.863 144 L CB 0.838 42.869 42.059 -0.047 0.000 1.140 144 L HN -0.224 nan 8.230 nan 0.000 0.463 145 P HA 0.029 nan 4.420 nan 0.000 0.267 145 P C -1.084 176.155 177.300 -0.101 0.000 1.209 145 P CA -0.101 62.939 63.100 -0.100 0.000 0.763 145 P CB 0.530 32.193 31.700 -0.062 0.000 0.816 146 Q N 3.655 123.385 119.800 -0.118 0.000 2.226 146 Q HA 0.455 4.793 4.340 -0.003 0.000 0.256 146 Q C -1.917 174.054 176.000 -0.049 0.000 0.962 146 Q CA -1.926 53.823 55.803 -0.090 0.000 0.887 146 Q CB -0.107 28.559 28.738 -0.121 0.000 1.282 146 Q HN 0.353 nan 8.270 nan 0.000 0.449 147 P HA 0.035 nan 4.420 nan 0.000 0.271 147 P C -0.360 176.920 177.300 -0.033 0.000 1.238 147 P CA -0.248 62.830 63.100 -0.036 0.000 0.794 147 P CB 0.462 32.129 31.700 -0.054 0.000 0.959 148 N N 0.865 119.541 118.700 -0.039 0.000 2.441 148 N HA -0.019 4.719 4.740 -0.003 0.000 0.251 148 N C 0.255 175.741 175.510 -0.040 0.000 1.242 148 N CA 0.080 53.108 53.050 -0.036 0.000 0.898 148 N CB 0.145 38.612 38.487 -0.034 0.000 1.100 148 N HN 0.524 nan 8.380 nan 0.000 0.443 149 E N 0.150 120.326 120.200 -0.040 0.000 2.414 149 E HA 0.159 4.507 4.350 -0.003 0.000 0.263 149 E C 0.914 177.478 176.600 -0.059 0.000 1.000 149 E CA 0.487 56.853 56.400 -0.057 0.000 0.914 149 E CB 0.014 29.685 29.700 -0.049 0.000 0.948 149 E HN 0.722 nan 8.360 nan 0.000 0.444 150 G N 3.533 112.284 108.800 -0.081 0.000 2.234 150 G HA2 -0.394 3.564 3.960 -0.003 0.000 0.260 150 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.260 150 G C 0.239 175.113 174.900 -0.043 0.000 0.987 150 G CA 0.433 45.498 45.100 -0.058 0.000 0.625 150 G HN 0.691 nan 8.290 nan 0.000 0.532 151 E N 0.693 120.860 120.200 -0.055 0.000 2.529 151 E HA 0.378 4.726 4.350 -0.003 0.000 0.259 151 E C 0.954 177.495 176.600 -0.098 0.000 0.966 151 E CA 0.383 56.740 56.400 -0.072 0.000 0.937 151 E CB 0.623 30.270 29.700 -0.089 0.000 0.923 151 E HN 1.080 nan 8.360 nan 0.000 0.468 152 V N 2.158 122.019 119.914 -0.088 0.000 3.103 152 V HA 0.501 4.619 4.120 -0.003 0.000 0.318 152 V C -0.596 175.411 176.094 -0.144 0.000 1.114 152 V CA -0.816 61.439 62.300 -0.075 0.000 1.020 152 V CB 0.878 32.725 31.823 0.040 0.000 1.085 152 V HN 0.649 nan 8.190 nan 0.000 0.446 153 Y N 0.000 120.344 120.300 0.073 0.000 2.660 153 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 153 Y CA 0.000 58.135 58.100 0.059 0.000 1.940 153 Y CB 0.000 38.502 38.460 0.069 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758