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 3e2c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDERGH IDWLRTELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.131 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.086 0.000 1.302 2 K N 2.349 122.714 120.400 -0.057 0.000 2.368 2 K HA 0.552 4.864 4.320 -0.013 0.000 0.282 2 K C 0.219 176.820 176.600 0.002 0.000 1.035 2 K CA 0.341 56.611 56.287 -0.029 0.000 0.973 2 K CB 0.752 33.241 32.500 -0.019 0.000 0.957 2 K HN 0.569 nan 8.250 nan 0.000 0.474 3 G N 1.484 110.298 108.800 0.023 0.000 2.557 3 G HA2 0.016 3.968 3.960 -0.013 0.000 0.292 3 G HA3 0.016 3.968 3.960 -0.013 0.000 0.292 3 G C -0.854 174.079 174.900 0.056 0.000 1.237 3 G CA -0.536 44.595 45.100 0.051 0.000 0.978 3 G HN 0.706 nan 8.290 nan 0.000 0.498 4 D N -1.463 118.983 120.400 0.077 0.000 2.425 4 D HA 0.226 4.858 4.640 -0.013 0.000 0.247 4 D C 1.674 178.039 176.300 0.109 0.000 1.147 4 D CA 0.182 54.243 54.000 0.103 0.000 0.879 4 D CB 0.829 41.716 40.800 0.145 0.000 1.179 4 D HN 0.144 nan 8.370 nan 0.000 0.456 5 T N 3.190 117.793 114.554 0.081 0.000 2.720 5 T HA -0.204 4.138 4.350 -0.013 0.000 0.268 5 T C 1.686 176.408 174.700 0.036 0.000 1.037 5 T CA 1.195 63.323 62.100 0.046 0.000 1.144 5 T CB -0.109 68.772 68.868 0.022 0.000 0.864 5 T HN 0.435 nan 8.240 nan 0.000 0.444 6 K N 0.495 120.928 120.400 0.055 0.000 2.057 6 K HA -0.044 4.268 4.320 -0.013 0.000 0.206 6 K C 2.230 178.890 176.600 0.100 0.000 1.050 6 K CA 0.758 57.016 56.287 -0.048 0.000 0.935 6 K CB -0.238 32.139 32.500 -0.205 0.000 0.715 6 K HN 0.113 nan 8.250 nan 0.000 0.439 7 V N 1.681 121.779 119.914 0.307 0.000 2.287 7 V HA -0.299 3.813 4.120 -0.013 0.000 0.248 7 V C 2.226 178.452 176.094 0.220 0.000 1.053 7 V CA 1.941 64.447 62.300 0.344 0.000 1.027 7 V CB -0.363 31.623 31.823 0.271 0.000 0.646 7 V HN 0.327 nan 8.190 nan 0.000 0.447 8 I N 0.311 120.963 120.570 0.137 0.000 2.226 8 I HA -0.278 3.885 4.170 -0.013 0.000 0.245 8 I C 2.226 178.372 176.117 0.048 0.000 1.100 8 I CA 2.039 63.393 61.300 0.091 0.000 1.374 8 I CB -0.641 37.395 38.000 0.061 0.000 1.057 8 I HN 0.426 nan 8.210 nan 0.000 0.413 9 N N -0.270 118.427 118.700 -0.004 0.000 2.104 9 N HA -0.228 4.504 4.740 -0.013 0.000 0.190 9 N C 1.891 177.340 175.510 -0.103 0.000 1.024 9 N CA 1.196 54.191 53.050 -0.092 0.000 0.853 9 N CB -0.190 38.189 38.487 -0.179 0.000 1.008 9 N HN 0.236 nan 8.380 nan 0.000 0.424 10 Y N 1.432 121.695 120.300 -0.062 0.000 2.145 10 Y HA -0.098 4.444 4.550 -0.013 0.000 0.286 10 Y C 2.171 178.031 175.900 -0.066 0.000 1.145 10 Y CA 0.965 59.030 58.100 -0.059 0.000 1.148 10 Y CB -0.476 37.971 38.460 -0.022 0.000 0.981 10 Y HN 0.042 nan 8.280 nan 0.000 0.507 11 L N -0.392 120.924 121.223 0.155 0.000 2.042 11 L HA -0.287 4.045 4.340 -0.013 0.000 0.210 11 L C 2.180 178.987 176.870 -0.104 0.000 1.076 11 L CA 1.347 56.226 54.840 0.066 0.000 0.749 11 L CB -0.598 41.572 42.059 0.184 0.000 0.893 11 L HN 0.271 nan 8.230 nan 0.000 0.432 12 N N 0.280 118.949 118.700 -0.051 0.000 2.120 12 N HA -0.200 4.532 4.740 -0.013 0.000 0.188 12 N C 1.800 177.235 175.510 -0.125 0.000 1.024 12 N CA 1.188 54.188 53.050 -0.083 0.000 0.852 12 N CB -0.079 38.378 38.487 -0.050 0.000 1.003 12 N HN 0.309 nan 8.380 nan 0.000 0.424 13 K N 0.883 121.215 120.400 -0.114 0.000 2.026 13 K HA -0.054 4.259 4.320 -0.013 0.000 0.208 13 K C 2.096 178.606 176.600 -0.150 0.000 1.048 13 K CA 0.830 57.051 56.287 -0.110 0.000 0.929 13 K CB -0.104 32.345 32.500 -0.085 0.000 0.713 13 K HN 0.091 nan 8.250 nan 0.000 0.439 14 L N 0.875 121.962 121.223 -0.227 0.000 2.046 14 L HA -0.195 4.137 4.340 -0.013 0.000 0.208 14 L C 2.517 179.049 176.870 -0.563 0.000 1.077 14 L CA 0.516 55.123 54.840 -0.388 0.000 0.747 14 L CB -0.487 41.255 42.059 -0.529 0.000 0.896 14 L HN 0.275 nan 8.230 nan 0.000 0.432 15 L N 0.413 121.245 121.223 -0.651 0.000 2.042 15 L HA -0.109 4.223 4.340 -0.013 0.000 0.210 15 L C 2.343 179.114 176.870 -0.165 0.000 1.076 15 L CA 2.206 56.822 54.840 -0.373 0.000 0.749 15 L CB -1.242 40.697 42.059 -0.200 0.000 0.893 15 L HN 0.148 nan 8.230 nan 0.000 0.432 16 G N -0.718 107.994 108.800 -0.146 0.000 2.469 16 G HA2 -0.358 3.594 3.960 -0.013 0.000 0.219 16 G HA3 -0.358 3.594 3.960 -0.013 0.000 0.219 16 G C 1.392 176.243 174.900 -0.083 0.000 1.150 16 G CA 1.151 46.194 45.100 -0.095 0.000 0.763 16 G HN 0.630 nan 8.290 nan 0.000 0.561 17 N N 0.345 118.991 118.700 -0.089 0.000 2.069 17 N HA -0.102 4.631 4.740 -0.013 0.000 0.191 17 N C 2.069 177.549 175.510 -0.050 0.000 1.031 17 N CA 1.152 54.169 53.050 -0.055 0.000 0.852 17 N CB -0.085 38.383 38.487 -0.032 0.000 1.018 17 N HN 0.187 nan 8.380 nan 0.000 0.423 18 E N 1.169 121.350 120.200 -0.032 0.000 2.118 18 E HA -0.142 4.201 4.350 -0.013 0.000 0.195 18 E C 2.172 178.742 176.600 -0.049 0.000 0.992 18 E CA 0.740 57.148 56.400 0.013 0.000 0.804 18 E CB -0.378 29.401 29.700 0.132 0.000 0.741 18 E HN 0.469 nan 8.360 nan 0.000 0.458 19 L N 0.391 121.581 121.223 -0.054 0.000 2.083 19 L HA -0.145 4.187 4.340 -0.013 0.000 0.209 19 L C 2.552 179.363 176.870 -0.099 0.000 1.083 19 L CA 0.655 55.454 54.840 -0.067 0.000 0.752 19 L CB -0.513 41.513 42.059 -0.055 0.000 0.899 19 L HN -0.020 nan 8.230 nan 0.000 0.433 20 V N 0.193 120.044 119.914 -0.105 0.000 2.295 20 V HA -0.294 3.819 4.120 -0.013 0.000 0.246 20 V C 2.789 178.751 176.094 -0.221 0.000 1.049 20 V CA 1.883 64.108 62.300 -0.126 0.000 1.024 20 V CB -0.908 30.859 31.823 -0.093 0.000 0.648 20 V HN 0.479 nan 8.190 nan 0.000 0.447 21 A N -0.096 122.546 122.820 -0.297 0.000 1.902 21 A HA -0.191 4.122 4.320 -0.013 0.000 0.217 21 A C 2.180 179.359 177.584 -0.675 0.000 1.181 21 A CA 1.987 53.612 52.037 -0.686 0.000 0.623 21 A CB -0.586 18.056 19.000 -0.596 0.000 0.818 21 A HN 0.499 nan 8.150 nan 0.000 0.443 22 I N 0.095 120.481 120.570 -0.306 0.000 2.091 22 I HA -0.351 3.811 4.170 -0.013 0.000 0.239 22 I C 2.255 178.324 176.117 -0.081 0.000 1.061 22 I CA 1.835 63.048 61.300 -0.146 0.000 1.317 22 I CB -0.525 37.419 38.000 -0.094 0.000 1.031 22 I HN 0.318 nan 8.210 nan 0.000 0.401 23 N N 0.242 118.877 118.700 -0.109 0.000 2.142 23 N HA -0.218 4.514 4.740 -0.013 0.000 0.186 23 N C 1.731 177.195 175.510 -0.077 0.000 1.023 23 N CA 1.060 54.071 53.050 -0.065 0.000 0.852 23 N CB -0.409 38.027 38.487 -0.085 0.000 0.998 23 N HN 0.419 nan 8.380 nan 0.000 0.424 24 Q N -0.568 119.125 119.800 -0.177 0.000 2.050 24 Q HA -0.166 4.166 4.340 -0.013 0.000 0.202 24 Q C 1.287 177.170 176.000 -0.194 0.000 0.980 24 Q CA 1.349 56.993 55.803 -0.264 0.000 0.840 24 Q CB -0.109 28.484 28.738 -0.241 0.000 0.898 24 Q HN 0.358 nan 8.270 nan 0.000 0.424 25 Y N -0.622 119.615 120.300 -0.105 0.000 2.242 25 Y HA -0.166 4.375 4.550 -0.014 0.000 0.291 25 Y C 1.996 177.876 175.900 -0.033 0.000 1.137 25 Y CA 0.516 58.606 58.100 -0.016 0.000 1.181 25 Y CB -1.019 37.451 38.460 0.016 0.000 0.989 25 Y HN 0.206 nan 8.280 nan 0.000 0.527 26 F N -0.213 119.763 119.950 0.044 0.000 2.075 26 F HA -0.210 4.306 4.527 -0.019 0.000 0.297 26 F C 2.316 178.102 175.800 -0.024 0.000 1.113 26 F CA 1.106 59.108 58.000 0.004 0.000 1.218 26 F CB -0.508 38.471 39.000 -0.035 0.000 0.984 26 F HN 0.028 nan 8.300 nan 0.000 0.472 27 L N -0.005 121.281 121.223 0.105 0.000 2.017 27 L HA -0.240 4.092 4.340 -0.013 0.000 0.208 27 L C 2.429 179.234 176.870 -0.109 0.000 1.073 27 L CA 1.973 56.809 54.840 -0.005 0.000 0.745 27 L CB -1.355 40.680 42.059 -0.040 0.000 0.894 27 L HN 0.121 nan 8.230 nan 0.000 0.432 28 H N -0.015 118.939 119.070 -0.194 0.000 2.289 28 H HA -0.129 4.419 4.556 -0.014 0.000 0.296 28 H C 2.212 177.093 175.328 -0.744 0.000 1.091 28 H CA 1.496 57.261 56.048 -0.472 0.000 1.274 28 H CB -0.912 28.668 29.762 -0.302 0.000 1.364 28 H HN 0.487 nan 8.280 nan 0.000 0.490 29 A N 1.435 124.109 122.820 -0.243 0.000 1.873 29 A HA -0.232 4.080 4.320 -0.013 0.000 0.218 29 A C 2.446 179.925 177.584 -0.175 0.000 1.193 29 A CA 1.990 53.948 52.037 -0.131 0.000 0.629 29 A CB -0.238 18.662 19.000 -0.167 0.000 0.826 29 A HN 0.213 nan 8.150 nan 0.000 0.447 30 R N -0.894 119.452 120.500 -0.258 0.000 2.148 30 R HA 0.084 4.416 4.340 -0.013 0.000 0.223 30 R C 2.048 178.187 176.300 -0.267 0.000 1.088 30 R CA 1.205 57.181 56.100 -0.205 0.000 0.985 30 R CB -0.870 29.350 30.300 -0.134 0.000 0.880 30 R HN 0.688 nan 8.270 nan 0.000 0.451 31 M N -0.435 118.915 119.600 -0.417 0.000 2.099 31 M HA -0.102 4.371 4.480 -0.013 0.000 0.262 31 M C 1.619 177.481 176.300 -0.729 0.000 1.067 31 M CA 1.540 56.385 55.300 -0.760 0.000 1.124 31 M CB -0.347 31.723 32.600 -0.884 0.000 1.353 31 M HN -0.073 nan 8.290 nan 0.000 0.410 32 F N 0.800 120.601 119.950 -0.248 0.000 2.069 32 F HA -0.232 4.285 4.527 -0.018 0.000 0.298 32 F C 2.468 178.291 175.800 0.038 0.000 1.113 32 F CA 1.433 59.476 58.000 0.071 0.000 1.214 32 F CB -1.275 37.800 39.000 0.125 0.000 0.978 32 F HN 0.106 nan 8.300 nan 0.000 0.474 33 K N 0.333 120.813 120.400 0.133 0.000 2.020 33 K HA -0.296 4.017 4.320 -0.013 0.000 0.212 33 K C 2.027 178.644 176.600 0.029 0.000 1.050 33 K CA 1.967 58.283 56.287 0.049 0.000 0.929 33 K CB -0.424 32.056 32.500 -0.033 0.000 0.714 33 K HN 0.172 nan 8.250 nan 0.000 0.443 34 N N -0.302 118.357 118.700 -0.068 0.000 2.223 34 N HA -0.170 4.563 4.740 -0.013 0.000 0.185 34 N C 1.013 176.564 175.510 0.068 0.000 1.016 34 N CA 1.204 54.212 53.050 -0.069 0.000 0.863 34 N CB -0.051 38.316 38.487 -0.199 0.000 0.983 34 N HN 0.309 nan 8.380 nan 0.000 0.429 35 W N 0.215 121.566 121.300 0.085 0.000 3.077 35 W HA 0.380 5.033 4.660 -0.011 0.000 0.245 35 W C 1.354 177.913 176.519 0.066 0.000 1.316 35 W CA 0.839 58.236 57.345 0.086 0.000 1.537 35 W CB -1.096 28.442 29.460 0.129 0.000 1.131 35 W HN 0.270 nan 8.180 nan 0.000 0.695 36 G N 0.603 109.549 108.800 0.244 0.000 2.143 36 G HA2 -0.281 3.671 3.960 -0.013 0.000 0.248 36 G HA3 -0.281 3.671 3.960 -0.013 0.000 0.248 36 G C -0.212 174.768 174.900 0.134 0.000 0.991 36 G CA -0.321 44.867 45.100 0.147 0.000 0.689 36 G HN 0.024 nan 8.290 nan 0.000 0.522 37 L N 0.864 122.204 121.223 0.195 0.000 2.358 37 L HA 0.399 4.732 4.340 -0.013 0.000 0.274 37 L C 1.639 178.570 176.870 0.101 0.000 1.136 37 L CA 0.181 55.101 54.840 0.133 0.000 0.970 37 L CB 0.473 42.639 42.059 0.178 0.000 1.314 37 L HN 0.260 nan 8.230 nan 0.000 0.427 38 K N 1.238 121.672 120.400 0.056 0.000 2.057 38 K HA -0.100 4.213 4.320 -0.013 0.000 0.206 38 K C 1.889 178.510 176.600 0.035 0.000 1.050 38 K CA 0.940 57.251 56.287 0.040 0.000 0.935 38 K CB 0.184 32.696 32.500 0.019 0.000 0.715 38 K HN 0.357 nan 8.250 nan 0.000 0.439 39 R N 1.496 122.009 120.500 0.021 0.000 2.081 39 R HA -0.098 4.234 4.340 -0.013 0.000 0.235 39 R C 2.214 178.533 176.300 0.033 0.000 1.131 39 R CA 1.149 57.265 56.100 0.027 0.000 0.960 39 R CB -0.256 30.058 30.300 0.024 0.000 0.856 39 R HN 0.127 nan 8.270 nan 0.000 0.436 40 L N 0.898 122.113 121.223 -0.013 0.000 2.046 40 L HA -0.197 4.135 4.340 -0.013 0.000 0.208 40 L C 2.388 179.323 176.870 0.108 0.000 1.077 40 L CA 1.701 56.469 54.840 -0.119 0.000 0.747 40 L CB -0.654 41.020 42.059 -0.641 0.000 0.896 40 L HN 0.369 nan 8.230 nan 0.000 0.432 41 N N 0.175 118.994 118.700 0.200 0.000 2.061 41 N HA -0.257 4.476 4.740 -0.013 0.000 0.193 41 N C 1.495 177.084 175.510 0.132 0.000 1.030 41 N CA 1.987 55.170 53.050 0.222 0.000 0.856 41 N CB -0.043 38.508 38.487 0.107 0.000 1.023 41 N HN 0.167 nan 8.380 nan 0.000 0.424 42 D N -0.735 119.721 120.400 0.092 0.000 2.117 42 D HA -0.098 4.534 4.640 -0.013 0.000 0.197 42 D C 2.034 178.450 176.300 0.194 0.000 0.987 42 D CA 0.896 54.981 54.000 0.141 0.000 0.829 42 D CB -0.358 40.505 40.800 0.105 0.000 0.961 42 D HN 0.146 nan 8.370 nan 0.000 0.460 43 V N 0.417 120.344 119.914 0.023 0.000 2.307 43 V HA -0.204 3.909 4.120 -0.013 0.000 0.245 43 V C 2.367 178.369 176.094 -0.154 0.000 1.045 43 V CA 1.676 63.866 62.300 -0.183 0.000 1.024 43 V CB -0.400 31.104 31.823 -0.531 0.000 0.651 43 V HN 0.098 nan 8.190 nan 0.000 0.449 44 E N -0.530 119.660 120.200 -0.016 0.000 2.072 44 E HA -0.239 4.104 4.350 -0.013 0.000 0.191 44 E C 2.045 178.633 176.600 -0.021 0.000 0.985 44 E CA 1.478 57.890 56.400 0.019 0.000 0.801 44 E CB -0.463 29.415 29.700 0.296 0.000 0.750 44 E HN 0.671 nan 8.360 nan 0.000 0.452 45 Y N 0.068 120.285 120.300 -0.138 0.000 2.128 45 Y HA -0.276 4.284 4.550 0.015 0.000 0.284 45 Y C 1.983 177.735 175.900 -0.246 0.000 1.154 45 Y CA 2.532 60.468 58.100 -0.274 0.000 1.149 45 Y CB -0.447 37.797 38.460 -0.361 0.000 0.976 45 Y HN 0.233 nan 8.280 nan 0.000 0.505 46 H N -0.965 118.063 119.070 -0.069 0.000 2.457 46 H HA -0.068 4.474 4.556 -0.023 0.000 0.294 46 H C 2.022 177.212 175.328 -0.229 0.000 1.064 46 H CA 1.297 57.247 56.048 -0.163 0.000 1.330 46 H CB 0.056 29.782 29.762 -0.060 0.000 1.395 46 H HN 0.298 nan 8.280 nan 0.000 0.541 47 E N 0.049 120.150 120.200 -0.166 0.000 2.051 47 E HA -0.160 4.183 4.350 -0.013 0.000 0.192 47 E C 2.510 179.078 176.600 -0.053 0.000 0.991 47 E CA 1.192 57.438 56.400 -0.257 0.000 0.799 47 E CB -0.268 29.081 29.700 -0.584 0.000 0.748 47 E HN 0.208 nan 8.360 nan 0.000 0.449 48 S N -0.470 115.235 115.700 0.009 0.000 2.365 48 S HA -0.155 4.308 4.470 -0.013 0.000 0.225 48 S C 1.872 176.427 174.600 -0.074 0.000 1.039 48 S CA 1.381 59.627 58.200 0.075 0.000 1.033 48 S CB -0.316 62.953 63.200 0.114 0.000 0.887 48 S HN 0.245 nan 8.310 nan 0.000 0.447 49 I N 1.920 122.350 120.570 -0.233 0.000 2.208 49 I HA -0.141 4.021 4.170 -0.013 0.000 0.245 49 I C 2.014 178.035 176.117 -0.159 0.000 1.097 49 I CA 1.469 62.636 61.300 -0.222 0.000 1.363 49 I CB -1.616 36.196 38.000 -0.313 0.000 1.051 49 I HN 0.296 nan 8.210 nan 0.000 0.413 50 D N 0.735 121.029 120.400 -0.177 0.000 2.178 50 D HA -0.144 4.489 4.640 -0.013 0.000 0.202 50 D C 2.159 178.198 176.300 -0.435 0.000 0.974 50 D CA 0.845 54.683 54.000 -0.269 0.000 0.841 50 D CB -0.052 40.590 40.800 -0.264 0.000 0.953 50 D HN 0.324 nan 8.370 nan 0.000 0.478 51 E N -0.017 120.031 120.200 -0.253 0.000 2.150 51 E HA -0.068 4.274 4.350 -0.013 0.000 0.193 51 E C 2.198 178.770 176.600 -0.047 0.000 0.985 51 E CA 0.372 56.688 56.400 -0.141 0.000 0.814 51 E CB -0.181 29.501 29.700 -0.029 0.000 0.752 51 E HN 0.419 nan 8.360 nan 0.000 0.466 52 M N 0.621 120.181 119.600 -0.067 0.000 2.080 52 M HA -0.182 4.290 4.480 -0.013 0.000 0.260 52 M C 2.206 178.500 176.300 -0.010 0.000 1.068 52 M CA 1.550 56.828 55.300 -0.036 0.000 1.109 52 M CB -0.272 32.291 32.600 -0.061 0.000 1.342 52 M HN -0.050 nan 8.290 nan 0.000 0.405 53 K N -0.679 119.694 120.400 -0.044 0.000 2.057 53 K HA -0.165 4.148 4.320 -0.013 0.000 0.207 53 K C 1.738 178.389 176.600 0.085 0.000 1.049 53 K CA 1.448 57.732 56.287 -0.004 0.000 0.931 53 K CB -0.407 32.074 32.500 -0.032 0.000 0.714 53 K HN 0.569 nan 8.250 nan 0.000 0.440 54 H N 0.014 119.081 119.070 -0.005 0.000 2.319 54 H HA -0.119 4.431 4.556 -0.010 0.000 0.299 54 H C 2.252 177.607 175.328 0.044 0.000 1.092 54 H CA 0.750 56.785 56.048 -0.021 0.000 1.302 54 H CB 0.004 29.806 29.762 0.067 0.000 1.373 54 H HN 0.282 nan 8.280 nan 0.000 0.497 55 A N 0.995 123.978 122.820 0.271 0.000 1.908 55 A HA -0.257 4.056 4.320 -0.013 0.000 0.218 55 A C 2.052 179.740 177.584 0.173 0.000 1.181 55 A CA 2.024 54.219 52.037 0.263 0.000 0.627 55 A CB -0.474 18.608 19.000 0.137 0.000 0.818 55 A HN 0.408 nan 8.150 nan 0.000 0.445 56 D N -0.525 119.931 120.400 0.093 0.000 2.104 56 D HA -0.162 4.471 4.640 -0.013 0.000 0.194 56 D C 2.195 178.518 176.300 0.037 0.000 0.994 56 D CA 1.373 55.406 54.000 0.054 0.000 0.830 56 D CB -0.242 40.575 40.800 0.027 0.000 0.959 56 D HN 0.458 nan 8.370 nan 0.000 0.452 57 R N -0.938 119.555 120.500 -0.011 0.000 2.094 57 R HA -0.202 4.131 4.340 -0.013 0.000 0.239 57 R C 2.544 178.799 176.300 -0.075 0.000 1.137 57 R CA 1.516 57.558 56.100 -0.096 0.000 0.943 57 R CB -0.701 29.467 30.300 -0.220 0.000 0.850 57 R HN 0.350 nan 8.270 nan 0.000 0.433 58 Y N 0.933 121.253 120.300 0.034 0.000 2.128 58 Y HA -0.192 4.350 4.550 -0.013 0.000 0.284 58 Y C 2.308 178.231 175.900 0.039 0.000 1.154 58 Y CA 1.191 59.312 58.100 0.034 0.000 1.149 58 Y CB -0.508 37.973 38.460 0.035 0.000 0.976 58 Y HN 0.011 nan 8.280 nan 0.000 0.505 59 I N -0.074 120.613 120.570 0.195 0.000 2.127 59 I HA -0.320 3.843 4.170 -0.013 0.000 0.241 59 I C 2.273 178.452 176.117 0.104 0.000 1.075 59 I CA 1.681 63.054 61.300 0.122 0.000 1.334 59 I CB -0.434 37.618 38.000 0.087 0.000 1.040 59 I HN 0.293 nan 8.210 nan 0.000 0.405 60 E N 0.203 120.454 120.200 0.085 0.000 2.077 60 E HA -0.281 4.062 4.350 -0.013 0.000 0.193 60 E C 2.251 178.919 176.600 0.114 0.000 0.989 60 E CA 1.086 57.535 56.400 0.081 0.000 0.800 60 E CB -0.112 29.610 29.700 0.037 0.000 0.746 60 E HN 0.228 nan 8.360 nan 0.000 0.452 61 R N 1.272 121.830 120.500 0.097 0.000 2.073 61 R HA -0.106 4.226 4.340 -0.013 0.000 0.234 61 R C 2.111 178.516 176.300 0.176 0.000 1.134 61 R CA 1.241 57.415 56.100 0.124 0.000 0.952 61 R CB -0.609 29.745 30.300 0.091 0.000 0.850 61 R HN 0.140 nan 8.270 nan 0.000 0.433 62 I N 0.249 120.911 120.570 0.154 0.000 2.151 62 I HA -0.339 3.823 4.170 -0.013 0.000 0.243 62 I C 2.138 178.324 176.117 0.114 0.000 1.080 62 I CA 1.459 62.836 61.300 0.128 0.000 1.339 62 I CB -0.317 37.747 38.000 0.106 0.000 1.039 62 I HN 0.171 nan 8.210 nan 0.000 0.409 63 L N -0.730 120.564 121.223 0.118 0.000 2.046 63 L HA -0.237 4.096 4.340 -0.013 0.000 0.208 63 L C 2.553 179.492 176.870 0.115 0.000 1.077 63 L CA 1.333 56.231 54.840 0.097 0.000 0.747 63 L CB -0.600 41.516 42.059 0.095 0.000 0.896 63 L HN 0.168 nan 8.230 nan 0.000 0.432 64 F N 0.274 120.239 119.950 0.026 0.000 2.126 64 F HA -0.231 4.288 4.527 -0.012 0.000 0.299 64 F C 1.982 177.795 175.800 0.023 0.000 1.096 64 F CA 1.310 59.323 58.000 0.022 0.000 1.255 64 F CB -0.030 38.983 39.000 0.022 0.000 0.997 64 F HN -0.068 nan 8.300 nan 0.000 0.479 65 L N 0.847 122.164 121.223 0.155 0.000 2.622 65 L HA -0.044 4.288 4.340 -0.013 0.000 0.233 65 L C 0.761 177.631 176.870 0.002 0.000 1.156 65 L CA 0.794 55.676 54.840 0.070 0.000 0.866 65 L CB -1.660 40.472 42.059 0.122 0.000 0.980 65 L HN 0.273 nan 8.230 nan 0.000 0.448 66 E N -1.603 118.584 120.200 -0.022 0.000 2.694 66 E HA -0.188 4.154 4.350 -0.013 0.000 0.272 66 E C 0.862 177.461 176.600 -0.001 0.000 1.040 66 E CA 0.399 56.782 56.400 -0.029 0.000 0.809 66 E CB -1.914 27.752 29.700 -0.057 0.000 1.389 66 E HN 0.538 nan 8.360 nan 0.000 0.413 67 G N 0.179 108.991 108.800 0.021 0.000 2.531 67 G HA2 0.639 4.592 3.960 -0.013 0.000 0.313 67 G HA3 0.639 4.592 3.960 -0.013 0.000 0.313 67 G C -0.192 174.720 174.900 0.021 0.000 1.238 67 G CA -0.846 44.268 45.100 0.022 0.000 0.994 67 G HN 0.056 nan 8.290 nan 0.000 0.493 68 L N 1.407 122.638 121.223 0.014 0.000 2.301 68 L HA 0.292 4.624 4.340 -0.013 0.000 0.278 68 L C -2.245 174.631 176.870 0.011 0.000 1.022 68 L CA -1.613 53.233 54.840 0.010 0.000 0.854 68 L CB 1.879 43.938 42.059 -0.000 0.000 1.226 68 L HN 0.244 nan 8.230 nan 0.000 0.429 69 P HA -0.013 nan 4.420 nan 0.000 0.265 69 P C -0.625 176.677 177.300 0.003 0.000 1.193 69 P CA -0.063 63.049 63.100 0.020 0.000 0.765 69 P CB 0.443 32.163 31.700 0.034 0.000 0.823 70 N N 3.248 121.943 118.700 -0.009 0.000 2.527 70 N HA 0.137 4.870 4.740 -0.013 0.000 0.236 70 N C -0.267 175.230 175.510 -0.022 0.000 0.999 70 N CA -0.134 52.904 53.050 -0.019 0.000 0.935 70 N CB -0.059 38.410 38.487 -0.030 0.000 1.132 70 N HN 0.150 nan 8.380 nan 0.000 0.511 71 L N 2.627 123.840 121.223 -0.018 0.000 2.728 71 L HA 0.265 4.597 4.340 -0.013 0.000 0.238 71 L C 1.842 178.696 176.870 -0.026 0.000 1.143 71 L CA 0.213 55.041 54.840 -0.021 0.000 0.937 71 L CB 0.237 42.286 42.059 -0.015 0.000 1.225 71 L HN 0.497 nan 8.230 nan 0.000 0.507 72 Q N -0.127 119.657 119.800 -0.026 0.000 2.226 72 Q HA 0.046 4.379 4.340 -0.013 0.000 0.199 72 Q C -0.065 175.917 176.000 -0.030 0.000 0.945 72 Q CA 0.965 56.752 55.803 -0.026 0.000 0.861 72 Q CB 0.463 29.187 28.738 -0.023 0.000 0.953 72 Q HN 0.230 nan 8.270 nan 0.000 0.490 73 D N 1.082 121.463 120.400 -0.032 0.000 2.339 73 D HA 0.215 4.847 4.640 -0.013 0.000 0.241 73 D C -0.989 175.288 176.300 -0.039 0.000 1.183 73 D CA -0.156 53.823 54.000 -0.034 0.000 0.859 73 D CB 1.054 41.833 40.800 -0.036 0.000 1.067 73 D HN 0.142 nan 8.370 nan 0.000 0.484 74 L N 2.498 123.698 121.223 -0.038 0.000 2.305 74 L HA 0.544 4.876 4.340 -0.013 0.000 0.284 74 L C 0.610 177.457 176.870 -0.039 0.000 1.013 74 L CA -0.367 54.448 54.840 -0.042 0.000 0.819 74 L CB 1.558 43.591 42.059 -0.044 0.000 1.227 74 L HN 0.352 nan 8.230 nan 0.000 0.417 75 G N 2.673 111.447 108.800 -0.042 0.000 2.653 75 G HA2 0.159 4.111 3.960 -0.013 0.000 0.265 75 G HA3 0.159 4.111 3.960 -0.013 0.000 0.265 75 G C -0.691 174.189 174.900 -0.032 0.000 1.237 75 G CA -0.649 44.430 45.100 -0.036 0.000 0.946 75 G HN 0.709 nan 8.290 nan 0.000 0.522 76 K N -0.362 120.024 120.400 -0.023 0.000 2.402 76 K HA 0.182 4.494 4.320 -0.013 0.000 0.285 76 K C -0.190 176.399 176.600 -0.019 0.000 1.054 76 K CA -0.244 56.033 56.287 -0.016 0.000 1.001 76 K CB 0.040 32.537 32.500 -0.005 0.000 0.946 76 K HN 0.071 nan 8.250 nan 0.000 0.473 77 L N 4.445 125.653 121.223 -0.025 0.000 2.380 77 L HA 0.202 4.534 4.340 -0.013 0.000 0.273 77 L C -0.238 176.632 176.870 -0.000 0.000 1.138 77 L CA 0.504 55.325 54.840 -0.032 0.000 0.832 77 L CB 0.619 42.648 42.059 -0.049 0.000 1.124 77 L HN 0.675 nan 8.230 nan 0.000 0.454 78 N N 3.547 122.259 118.700 0.021 0.000 2.800 78 N HA 0.345 5.077 4.740 -0.013 0.000 0.240 78 N C -1.037 174.546 175.510 0.122 0.000 1.096 78 N CA -0.415 52.676 53.050 0.067 0.000 0.877 78 N CB 0.751 39.287 38.487 0.081 0.000 1.138 78 N HN 0.299 nan 8.380 nan 0.000 0.509 79 I N 1.609 122.247 120.570 0.113 0.000 2.337 79 I HA 0.278 4.440 4.170 -0.013 0.000 0.291 79 I C 1.429 177.701 176.117 0.258 0.000 1.046 79 I CA -0.396 61.037 61.300 0.221 0.000 1.324 79 I CB 0.146 38.207 38.000 0.102 0.000 1.409 79 I HN 0.385 nan 8.210 nan 0.000 0.494 80 G N 4.854 113.860 108.800 0.344 0.000 2.606 80 G HA2 0.222 4.174 3.960 -0.013 0.000 0.252 80 G HA3 0.222 4.174 3.960 -0.013 0.000 0.252 80 G C 0.419 175.425 174.900 0.177 0.000 1.206 80 G CA -0.244 44.959 45.100 0.172 0.000 0.861 80 G HN 0.744 nan 8.290 nan 0.000 0.561 81 E N -1.002 119.296 120.200 0.163 0.000 2.489 81 E HA 0.137 4.480 4.350 -0.013 0.000 0.204 81 E C -0.430 176.311 176.600 0.235 0.000 1.006 81 E CA 0.183 56.708 56.400 0.208 0.000 0.936 81 E CB 0.587 30.371 29.700 0.140 0.000 1.002 81 E HN 0.744 nan 8.360 nan 0.000 0.488 82 D N -2.593 117.906 120.400 0.164 0.000 2.579 82 D HA 0.103 4.735 4.640 -0.013 0.000 0.257 82 D C 0.704 177.092 176.300 0.147 0.000 1.176 82 D CA -0.783 53.262 54.000 0.076 0.000 0.914 82 D CB 1.036 41.812 40.800 -0.040 0.000 1.431 82 D HN -0.272 nan 8.370 nan 0.000 0.454 83 V N -0.045 119.959 119.914 0.150 0.000 2.392 83 V HA -0.232 3.880 4.120 -0.013 0.000 0.249 83 V C 2.274 178.425 176.094 0.095 0.000 1.059 83 V CA 2.369 64.833 62.300 0.272 0.000 1.051 83 V CB -0.767 31.178 31.823 0.204 0.000 0.658 83 V HN 0.735 nan 8.190 nan 0.000 0.455 84 E N -0.027 120.161 120.200 -0.020 0.000 2.047 84 E HA -0.236 4.107 4.350 -0.013 0.000 0.191 84 E C 2.262 178.854 176.600 -0.012 0.000 0.987 84 E CA 1.400 57.757 56.400 -0.072 0.000 0.799 84 E CB -0.076 29.560 29.700 -0.105 0.000 0.752 84 E HN 0.681 nan 8.360 nan 0.000 0.449 85 E N -0.025 120.184 120.200 0.016 0.000 2.058 85 E HA -0.237 4.106 4.350 -0.013 0.000 0.194 85 E C 2.176 178.806 176.600 0.050 0.000 0.997 85 E CA 1.657 58.080 56.400 0.038 0.000 0.801 85 E CB -0.092 29.641 29.700 0.056 0.000 0.746 85 E HN 0.353 nan 8.360 nan 0.000 0.450 86 M N 0.044 119.648 119.600 0.007 0.000 2.067 86 M HA -0.195 4.277 4.480 -0.013 0.000 0.260 86 M C 2.192 178.497 176.300 0.009 0.000 1.069 86 M CA 1.135 56.317 55.300 -0.197 0.000 1.117 86 M CB -0.242 32.039 32.600 -0.532 0.000 1.334 86 M HN 0.088 nan 8.290 nan 0.000 0.407 87 L N 0.061 121.343 121.223 0.098 0.000 2.046 87 L HA -0.166 4.166 4.340 -0.013 0.000 0.208 87 L C 2.555 179.479 176.870 0.090 0.000 1.077 87 L CA 1.820 56.743 54.840 0.139 0.000 0.747 87 L CB -1.049 41.061 42.059 0.084 0.000 0.896 87 L HN 0.241 nan 8.230 nan 0.000 0.432 88 R N -1.027 119.505 120.500 0.053 0.000 2.092 88 R HA -0.120 4.212 4.340 -0.013 0.000 0.231 88 R C 2.629 178.982 176.300 0.089 0.000 1.119 88 R CA 1.555 57.681 56.100 0.043 0.000 0.970 88 R CB -0.528 29.784 30.300 0.020 0.000 0.864 88 R HN 0.301 nan 8.270 nan 0.000 0.440 89 S N 0.080 115.860 115.700 0.133 0.000 2.368 89 S HA -0.152 4.311 4.470 -0.013 0.000 0.225 89 S C 1.215 175.955 174.600 0.233 0.000 1.030 89 S CA 1.714 60.023 58.200 0.181 0.000 0.999 89 S CB -0.405 62.941 63.200 0.243 0.000 0.844 89 S HN 0.409 nan 8.310 nan 0.000 0.459 90 D N 1.029 121.610 120.400 0.302 0.000 2.123 90 D HA -0.083 4.549 4.640 -0.013 0.000 0.196 90 D C 1.855 178.286 176.300 0.218 0.000 0.992 90 D CA 0.876 55.105 54.000 0.382 0.000 0.833 90 D CB -0.557 40.450 40.800 0.345 0.000 0.954 90 D HN 0.357 nan 8.370 nan 0.000 0.455 91 L N 0.881 122.165 121.223 0.102 0.000 2.017 91 L HA -0.045 4.288 4.340 -0.013 0.000 0.208 91 L C 2.125 179.039 176.870 0.073 0.000 1.073 91 L CA 1.746 56.610 54.840 0.040 0.000 0.745 91 L CB -0.963 41.099 42.059 0.005 0.000 0.894 91 L HN -0.011 nan 8.230 nan 0.000 0.432 92 A N -0.552 122.319 122.820 0.084 0.000 1.892 92 A HA -0.256 4.057 4.320 -0.013 0.000 0.218 92 A C 2.279 179.918 177.584 0.091 0.000 1.188 92 A CA 2.171 54.255 52.037 0.077 0.000 0.631 92 A CB -1.148 17.896 19.000 0.074 0.000 0.822 92 A HN 0.484 nan 8.150 nan 0.000 0.447 93 L N -0.315 120.983 121.223 0.125 0.000 2.046 93 L HA -0.158 4.174 4.340 -0.013 0.000 0.208 93 L C 2.299 179.253 176.870 0.141 0.000 1.077 93 L CA 2.308 57.224 54.840 0.127 0.000 0.747 93 L CB -0.580 41.573 42.059 0.156 0.000 0.896 93 L HN 0.380 nan 8.230 nan 0.000 0.432 94 E N -0.596 119.712 120.200 0.180 0.000 2.047 94 E HA -0.170 4.172 4.350 -0.013 0.000 0.191 94 E C 2.219 178.893 176.600 0.122 0.000 0.987 94 E CA 1.006 57.516 56.400 0.184 0.000 0.799 94 E CB -0.382 29.429 29.700 0.185 0.000 0.752 94 E HN 0.312 nan 8.360 nan 0.000 0.449 95 L N 1.488 122.765 121.223 0.091 0.000 2.046 95 L HA -0.185 4.147 4.340 -0.013 0.000 0.208 95 L C 2.131 179.040 176.870 0.065 0.000 1.077 95 L CA 1.696 56.577 54.840 0.068 0.000 0.747 95 L CB -1.196 40.893 42.059 0.051 0.000 0.896 95 L HN 0.109 nan 8.230 nan 0.000 0.432 96 D N -0.879 119.560 120.400 0.066 0.000 2.097 96 D HA -0.138 4.494 4.640 -0.013 0.000 0.195 96 D C 2.227 178.562 176.300 0.059 0.000 0.989 96 D CA 1.349 55.382 54.000 0.055 0.000 0.827 96 D CB -0.210 40.619 40.800 0.049 0.000 0.966 96 D HN 0.255 nan 8.370 nan 0.000 0.456 97 G N 0.086 108.930 108.800 0.073 0.000 2.418 97 G HA2 -0.212 3.741 3.960 -0.013 0.000 0.217 97 G HA3 -0.212 3.741 3.960 -0.013 0.000 0.217 97 G C 1.720 176.668 174.900 0.081 0.000 1.158 97 G CA 1.195 46.342 45.100 0.077 0.000 0.771 97 G HN 0.430 nan 8.290 nan 0.000 0.545 98 A N 0.648 123.520 122.820 0.086 0.000 1.908 98 A HA -0.058 4.254 4.320 -0.013 0.000 0.218 98 A C 2.221 179.840 177.584 0.059 0.000 1.181 98 A CA 2.195 54.278 52.037 0.076 0.000 0.627 98 A CB -0.434 18.611 19.000 0.076 0.000 0.818 98 A HN 0.411 nan 8.150 nan 0.000 0.445 99 K N -0.493 119.940 120.400 0.055 0.000 2.057 99 K HA -0.175 4.137 4.320 -0.013 0.000 0.206 99 K C 1.762 178.394 176.600 0.053 0.000 1.050 99 K CA 1.431 57.747 56.287 0.048 0.000 0.935 99 K CB -0.207 32.320 32.500 0.044 0.000 0.715 99 K HN 0.443 nan 8.250 nan 0.000 0.439 100 N N 1.239 119.976 118.700 0.061 0.000 2.069 100 N HA -0.202 4.531 4.740 -0.013 0.000 0.191 100 N C 1.924 177.473 175.510 0.065 0.000 1.031 100 N CA 1.172 54.270 53.050 0.080 0.000 0.852 100 N CB -0.385 38.146 38.487 0.073 0.000 1.018 100 N HN 0.186 nan 8.380 nan 0.000 0.423 101 L N 1.069 122.325 121.223 0.056 0.000 1.989 101 L HA -0.153 4.180 4.340 -0.013 0.000 0.211 101 L C 2.600 179.473 176.870 0.005 0.000 1.071 101 L CA 1.270 56.136 54.840 0.044 0.000 0.749 101 L CB -0.230 41.867 42.059 0.064 0.000 0.890 101 L HN 0.157 nan 8.230 nan 0.000 0.431 102 R N -0.447 120.062 120.500 0.015 0.000 2.103 102 R HA -0.249 4.083 4.340 -0.013 0.000 0.242 102 R C 2.202 178.488 176.300 -0.023 0.000 1.142 102 R CA 1.882 57.984 56.100 0.003 0.000 0.960 102 R CB -0.390 29.920 30.300 0.018 0.000 0.858 102 R HN 0.453 nan 8.270 nan 0.000 0.439 103 E N 0.515 120.703 120.200 -0.021 0.000 2.031 103 E HA -0.205 4.138 4.350 -0.013 0.000 0.193 103 E C 1.975 178.427 176.600 -0.247 0.000 0.994 103 E CA 1.283 57.656 56.400 -0.045 0.000 0.800 103 E CB -0.069 29.666 29.700 0.058 0.000 0.752 103 E HN 0.363 nan 8.360 nan 0.000 0.447 104 A N 0.947 123.516 122.820 -0.420 0.000 1.908 104 A HA -0.179 4.133 4.320 -0.013 0.000 0.218 104 A C 2.171 179.572 177.584 -0.306 0.000 1.181 104 A CA 1.441 53.023 52.037 -0.759 0.000 0.627 104 A CB -0.653 18.084 19.000 -0.438 0.000 0.818 104 A HN 0.353 nan 8.150 nan 0.000 0.445 105 I N -0.390 120.096 120.570 -0.139 0.000 2.142 105 I HA -0.215 3.947 4.170 -0.013 0.000 0.240 105 I C 2.748 178.832 176.117 -0.055 0.000 1.078 105 I CA 1.237 62.501 61.300 -0.060 0.000 1.343 105 I CB -0.673 37.312 38.000 -0.024 0.000 1.046 105 I HN 0.394 nan 8.210 nan 0.000 0.405 106 G N -0.268 108.500 108.800 -0.052 0.000 2.440 106 G HA2 -0.339 3.613 3.960 -0.013 0.000 0.218 106 G HA3 -0.339 3.613 3.960 -0.013 0.000 0.218 106 G C 1.653 176.520 174.900 -0.054 0.000 1.154 106 G CA 0.905 45.984 45.100 -0.035 0.000 0.767 106 G HN 0.386 nan 8.290 nan 0.000 0.552 107 Y N 1.863 122.060 120.300 -0.171 0.000 2.163 107 Y HA 0.097 4.639 4.550 -0.013 0.000 0.288 107 Y C 2.937 178.764 175.900 -0.121 0.000 1.136 107 Y CA 1.359 59.373 58.100 -0.144 0.000 1.147 107 Y CB -0.389 37.957 38.460 -0.190 0.000 0.987 107 Y HN 0.249 nan 8.280 nan 0.000 0.509 108 A N 0.076 122.824 122.820 -0.121 0.000 1.883 108 A HA -0.280 4.033 4.320 -0.013 0.000 0.217 108 A C 1.963 179.403 177.584 -0.241 0.000 1.186 108 A CA 2.164 54.116 52.037 -0.143 0.000 0.624 108 A CB -1.311 17.671 19.000 -0.028 0.000 0.822 108 A HN 0.614 nan 8.150 nan 0.000 0.444 109 D N 0.072 120.387 120.400 -0.142 0.000 2.133 109 D HA -0.216 4.416 4.640 -0.013 0.000 0.192 109 D C 2.221 178.364 176.300 -0.263 0.000 1.001 109 D CA 2.510 56.465 54.000 -0.076 0.000 0.844 109 D CB -0.107 40.699 40.800 0.011 0.000 0.944 109 D HN 0.513 nan 8.370 nan 0.000 0.447 110 S N -0.680 114.810 115.700 -0.349 0.000 2.419 110 S HA -0.143 4.319 4.470 -0.013 0.000 0.233 110 S C 1.869 176.109 174.600 -0.601 0.000 1.016 110 S CA 1.231 59.175 58.200 -0.427 0.000 0.974 110 S CB -0.488 62.498 63.200 -0.356 0.000 0.786 110 S HN 0.309 nan 8.310 nan 0.000 0.492 111 V N -2.465 117.080 119.914 -0.614 0.000 3.444 111 V HA 0.468 4.580 4.120 -0.013 0.000 0.308 111 V C 0.326 176.189 176.094 -0.385 0.000 1.371 111 V CA -0.022 62.000 62.300 -0.462 0.000 1.141 111 V CB -2.108 29.513 31.823 -0.336 0.000 1.037 111 V HN 0.606 nan 8.190 nan 0.000 0.433 112 H N -0.809 118.002 119.070 -0.432 0.000 2.992 112 H HA -0.158 4.390 4.556 -0.013 0.000 0.266 112 H C 0.373 175.151 175.328 -0.916 0.000 1.200 112 H CA 1.044 56.585 56.048 -0.846 0.000 1.135 112 H CB -1.635 27.854 29.762 -0.455 0.000 1.282 112 H HN 0.656 nan 8.280 nan 0.000 0.351 113 D N 0.274 120.381 120.400 -0.488 0.000 2.558 113 D HA 0.052 4.684 4.640 -0.013 0.000 0.221 113 D C 0.547 176.729 176.300 -0.195 0.000 1.143 113 D CA -0.215 53.629 54.000 -0.259 0.000 1.010 113 D CB -0.198 40.542 40.800 -0.099 0.000 1.068 113 D HN 0.330 nan 8.370 nan 0.000 0.511 114 Y N 1.210 121.526 120.300 0.027 0.000 2.395 114 Y HA -0.084 4.458 4.550 -0.013 0.000 0.293 114 Y C 2.353 178.253 175.900 0.001 0.000 1.123 114 Y CA 0.130 58.236 58.100 0.010 0.000 1.227 114 Y CB -0.511 37.960 38.460 0.017 0.000 1.012 114 Y HN 0.193 nan 8.280 nan 0.000 0.552 115 V N -0.873 119.113 119.914 0.121 0.000 2.295 115 V HA -0.289 3.824 4.120 -0.013 0.000 0.246 115 V C 2.277 178.391 176.094 0.034 0.000 1.049 115 V CA 2.240 64.574 62.300 0.057 0.000 1.024 115 V CB -0.938 30.898 31.823 0.022 0.000 0.648 115 V HN 0.339 nan 8.190 nan 0.000 0.447 116 S N -0.597 115.127 115.700 0.040 0.000 2.368 116 S HA -0.213 4.249 4.470 -0.013 0.000 0.225 116 S C 2.092 176.715 174.600 0.038 0.000 1.030 116 S CA 1.681 59.907 58.200 0.043 0.000 0.999 116 S CB -0.414 62.826 63.200 0.067 0.000 0.844 116 S HN 0.536 nan 8.310 nan 0.000 0.459 117 R N 1.306 121.835 120.500 0.048 0.000 2.080 117 R HA -0.166 4.166 4.340 -0.013 0.000 0.236 117 R C 1.341 177.663 176.300 0.035 0.000 1.137 117 R CA 2.035 58.165 56.100 0.050 0.000 0.943 117 R CB -0.472 29.889 30.300 0.102 0.000 0.846 117 R HN 0.277 nan 8.270 nan 0.000 0.431 118 D N 0.420 120.846 120.400 0.043 0.000 2.144 118 D HA -0.195 4.438 4.640 -0.013 0.000 0.200 118 D C 1.863 178.149 176.300 -0.023 0.000 0.978 118 D CA 1.233 55.240 54.000 0.012 0.000 0.833 118 D CB -0.277 40.532 40.800 0.016 0.000 0.961 118 D HN 0.333 nan 8.370 nan 0.000 0.470 119 M N -0.124 119.455 119.600 -0.036 0.000 2.082 119 M HA -0.207 4.265 4.480 -0.013 0.000 0.258 119 M C 2.051 178.278 176.300 -0.122 0.000 1.069 119 M CA 1.454 56.698 55.300 -0.092 0.000 1.102 119 M CB -0.032 32.502 32.600 -0.110 0.000 1.336 119 M HN -0.056 nan 8.290 nan 0.000 0.404 120 M N -0.162 119.398 119.600 -0.067 0.000 2.159 120 M HA -0.184 4.289 4.480 -0.013 0.000 0.263 120 M C 2.043 178.321 176.300 -0.037 0.000 1.063 120 M CA 1.512 56.790 55.300 -0.036 0.000 1.110 120 M CB -0.497 32.123 32.600 0.035 0.000 1.374 120 M HN 0.364 nan 8.290 nan 0.000 0.411 121 I N 0.231 120.786 120.570 -0.025 0.000 2.208 121 I HA -0.298 3.864 4.170 -0.013 0.000 0.245 121 I C 2.172 178.272 176.117 -0.028 0.000 1.097 121 I CA 1.530 62.820 61.300 -0.017 0.000 1.363 121 I CB -0.390 37.605 38.000 -0.008 0.000 1.051 121 I HN 0.340 nan 8.210 nan 0.000 0.413 122 E N 0.835 121.006 120.200 -0.048 0.000 2.051 122 E HA -0.206 4.137 4.350 -0.013 0.000 0.192 122 E C 2.288 178.840 176.600 -0.079 0.000 0.991 122 E CA 1.315 57.685 56.400 -0.050 0.000 0.799 122 E CB -0.118 29.549 29.700 -0.055 0.000 0.748 122 E HN 0.470 nan 8.360 nan 0.000 0.449 123 I N 0.808 121.268 120.570 -0.184 0.000 2.163 123 I HA -0.270 3.892 4.170 -0.013 0.000 0.243 123 I C 2.456 178.492 176.117 -0.134 0.000 1.085 123 I CA 0.577 61.658 61.300 -0.365 0.000 1.347 123 I CB -0.200 37.479 38.000 -0.536 0.000 1.044 123 I HN 0.145 nan 8.210 nan 0.000 0.408 124 L N 0.985 122.180 121.223 -0.047 0.000 2.042 124 L HA -0.227 4.105 4.340 -0.013 0.000 0.210 124 L C 2.605 179.506 176.870 0.052 0.000 1.076 124 L CA 1.846 56.701 54.840 0.025 0.000 0.749 124 L CB -0.709 41.365 42.059 0.025 0.000 0.893 124 L HN 0.105 nan 8.230 nan 0.000 0.432 125 R N -0.496 120.026 120.500 0.036 0.000 2.091 125 R HA -0.172 4.160 4.340 -0.013 0.000 0.238 125 R C 1.927 178.279 176.300 0.087 0.000 1.136 125 R CA 1.616 57.747 56.100 0.053 0.000 0.959 125 R CB -0.553 29.768 30.300 0.035 0.000 0.856 125 R HN 0.483 nan 8.270 nan 0.000 0.437 126 D N 0.418 120.883 120.400 0.110 0.000 2.104 126 D HA -0.153 4.479 4.640 -0.013 0.000 0.194 126 D C 1.894 178.324 176.300 0.216 0.000 0.994 126 D CA 1.108 55.216 54.000 0.180 0.000 0.830 126 D CB -0.168 40.824 40.800 0.320 0.000 0.959 126 D HN 0.177 nan 8.370 nan 0.000 0.452 127 E N 0.838 121.176 120.200 0.229 0.000 2.085 127 E HA -0.145 4.198 4.350 -0.013 0.000 0.194 127 E C 2.187 178.917 176.600 0.216 0.000 0.994 127 E CA 0.642 57.197 56.400 0.258 0.000 0.801 127 E CB -0.320 29.511 29.700 0.219 0.000 0.743 127 E HN 0.394 nan 8.360 nan 0.000 0.453 128 R N 0.134 120.727 120.500 0.154 0.000 2.120 128 R HA -0.063 4.269 4.340 -0.013 0.000 0.234 128 R C 2.471 178.853 176.300 0.137 0.000 1.123 128 R CA 1.103 57.276 56.100 0.123 0.000 0.975 128 R CB -0.534 29.820 30.300 0.089 0.000 0.866 128 R HN 0.222 nan 8.270 nan 0.000 0.446 129 G N 0.052 108.943 108.800 0.152 0.000 2.422 129 G HA2 -0.303 3.650 3.960 -0.013 0.000 0.218 129 G HA3 -0.303 3.650 3.960 -0.013 0.000 0.218 129 G C 1.222 176.267 174.900 0.241 0.000 1.146 129 G CA 0.786 45.984 45.100 0.163 0.000 0.769 129 G HN 0.443 nan 8.290 nan 0.000 0.547 130 H N 0.123 119.272 119.070 0.133 0.000 2.357 130 H HA 0.031 4.581 4.556 -0.011 0.000 0.301 130 H C 2.654 178.106 175.328 0.208 0.000 1.082 130 H CA 0.894 57.034 56.048 0.153 0.000 1.342 130 H CB 0.041 29.872 29.762 0.114 0.000 1.389 130 H HN 0.337 nan 8.280 nan 0.000 0.511 131 I N 1.123 121.760 120.570 0.113 0.000 2.163 131 I HA -0.318 3.844 4.170 -0.013 0.000 0.243 131 I C 2.105 178.256 176.117 0.058 0.000 1.085 131 I CA 1.506 62.822 61.300 0.027 0.000 1.347 131 I CB -0.280 37.754 38.000 0.056 0.000 1.044 131 I HN 0.316 nan 8.210 nan 0.000 0.408 132 D N -0.071 120.393 120.400 0.107 0.000 2.106 132 D HA -0.278 4.354 4.640 -0.013 0.000 0.191 132 D C 1.654 178.023 176.300 0.114 0.000 0.997 132 D CA 1.449 55.508 54.000 0.098 0.000 0.834 132 D CB -0.581 40.289 40.800 0.117 0.000 0.956 132 D HN 0.487 nan 8.370 nan 0.000 0.448 133 W N 1.355 122.671 121.300 0.027 0.000 2.338 133 W HA -0.127 4.529 4.660 -0.007 0.000 0.304 133 W C 2.167 178.685 176.519 -0.002 0.000 1.212 133 W CA 1.176 58.540 57.345 0.032 0.000 1.264 133 W CB -0.422 29.089 29.460 0.084 0.000 1.142 133 W HN -0.063 nan 8.180 nan 0.000 0.512 134 L N 0.296 121.584 121.223 0.107 0.000 2.017 134 L HA -0.242 4.091 4.340 -0.013 0.000 0.208 134 L C 2.725 179.463 176.870 -0.219 0.000 1.073 134 L CA 1.832 56.609 54.840 -0.106 0.000 0.745 134 L CB -0.871 41.145 42.059 -0.072 0.000 0.894 134 L HN -0.072 nan 8.230 nan 0.000 0.432 135 R N -0.763 119.656 120.500 -0.136 0.000 2.083 135 R HA -0.157 4.175 4.340 -0.013 0.000 0.237 135 R C 2.259 178.450 176.300 -0.181 0.000 1.137 135 R CA 2.052 58.076 56.100 -0.127 0.000 0.951 135 R CB -0.763 29.496 30.300 -0.069 0.000 0.851 135 R HN 0.357 nan 8.270 nan 0.000 0.434 136 T N 0.409 114.831 114.554 -0.220 0.000 2.746 136 T HA -0.166 4.177 4.350 -0.013 0.000 0.267 136 T C 1.649 176.156 174.700 -0.322 0.000 1.039 136 T CA 1.550 63.508 62.100 -0.236 0.000 1.142 136 T CB -0.164 68.571 68.868 -0.222 0.000 0.866 136 T HN 0.254 nan 8.240 nan 0.000 0.444 137 E N 0.872 120.751 120.200 -0.535 0.000 2.072 137 E HA 0.016 4.359 4.350 -0.013 0.000 0.191 137 E C 2.024 178.393 176.600 -0.385 0.000 0.985 137 E CA 0.745 56.816 56.400 -0.549 0.000 0.801 137 E CB -0.445 28.679 29.700 -0.959 0.000 0.750 137 E HN 0.424 nan 8.360 nan 0.000 0.452 138 L N 0.801 121.827 121.223 -0.327 0.000 2.083 138 L HA -0.170 4.163 4.340 -0.013 0.000 0.209 138 L C 2.367 179.116 176.870 -0.202 0.000 1.083 138 L CA 1.482 56.174 54.840 -0.247 0.000 0.752 138 L CB -0.493 41.462 42.059 -0.175 0.000 0.899 138 L HN 0.296 nan 8.230 nan 0.000 0.433 139 D N 0.575 120.871 120.400 -0.174 0.000 2.097 139 D HA -0.223 4.410 4.640 -0.013 0.000 0.195 139 D C 2.328 178.558 176.300 -0.117 0.000 0.989 139 D CA 1.325 55.250 54.000 -0.125 0.000 0.827 139 D CB 0.067 40.803 40.800 -0.107 0.000 0.966 139 D HN 0.284 nan 8.370 nan 0.000 0.456 140 L N 0.469 121.615 121.223 -0.127 0.000 2.012 140 L HA -0.198 4.135 4.340 -0.013 0.000 0.210 140 L C 2.726 179.546 176.870 -0.083 0.000 1.073 140 L CA 0.966 55.765 54.840 -0.068 0.000 0.748 140 L CB -0.249 41.803 42.059 -0.011 0.000 0.891 140 L HN 0.108 nan 8.230 nan 0.000 0.431 141 I N -0.922 119.492 120.570 -0.260 0.000 2.286 141 I HA -0.294 3.869 4.170 -0.013 0.000 0.248 141 I C 2.626 178.635 176.117 -0.180 0.000 1.115 141 I CA 0.809 61.888 61.300 -0.369 0.000 1.392 141 I CB -0.310 37.331 38.000 -0.599 0.000 1.065 141 I HN 0.376 nan 8.210 nan 0.000 0.418 142 Q N 1.551 121.264 119.800 -0.146 0.000 2.046 142 Q HA -0.200 4.132 4.340 -0.013 0.000 0.200 142 Q C 2.115 178.079 176.000 -0.061 0.000 0.975 142 Q CA 1.796 57.543 55.803 -0.093 0.000 0.836 142 Q CB -0.083 28.604 28.738 -0.084 0.000 0.896 142 Q HN 0.422 nan 8.270 nan 0.000 0.428 143 K N -0.547 119.822 120.400 -0.053 0.000 2.026 143 K HA -0.079 4.234 4.320 -0.013 0.000 0.208 143 K C 2.257 178.848 176.600 -0.014 0.000 1.048 143 K CA 1.719 57.988 56.287 -0.030 0.000 0.929 143 K CB -0.099 32.386 32.500 -0.025 0.000 0.713 143 K HN 0.227 nan 8.250 nan 0.000 0.439 144 M N -0.344 119.256 119.600 0.001 0.000 2.334 144 M HA 0.065 4.537 4.480 -0.013 0.000 0.266 144 M C 0.540 176.850 176.300 0.017 0.000 1.082 144 M CA 0.585 55.901 55.300 0.027 0.000 1.141 144 M CB 0.267 32.921 32.600 0.091 0.000 1.380 144 M HN 0.308 nan 8.290 nan 0.000 0.440 145 G N 0.892 109.689 108.800 -0.005 0.000 2.767 145 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.686 145 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.686 145 G C -0.033 174.873 174.900 0.010 0.000 1.213 145 G CA -0.673 44.419 45.100 -0.013 0.000 0.803 145 G HN 0.274 nan 8.290 nan 0.000 0.603 146 L N 1.813 123.024 121.223 -0.020 0.000 2.141 146 L HA -0.115 4.218 4.340 -0.013 0.000 0.209 146 L C 2.980 179.880 176.870 0.050 0.000 1.094 146 L CA 3.241 58.078 54.840 -0.006 0.000 0.763 146 L CB -0.585 41.440 42.059 -0.057 0.000 0.908 146 L HN 1.015 nan 8.230 nan 0.000 0.437 147 Q N -0.626 119.182 119.800 0.013 0.000 2.050 147 Q HA -0.194 4.138 4.340 -0.013 0.000 0.202 147 Q C 1.653 177.661 176.000 0.014 0.000 0.980 147 Q CA 1.995 57.798 55.803 0.001 0.000 0.840 147 Q CB -0.517 28.212 28.738 -0.015 0.000 0.898 147 Q HN 0.300 nan 8.270 nan 0.000 0.424 148 N N -0.608 118.107 118.700 0.026 0.000 2.354 148 N HA -0.107 4.625 4.740 -0.013 0.000 0.179 148 N C 1.378 176.909 175.510 0.035 0.000 1.021 148 N CA 1.127 54.188 53.050 0.018 0.000 0.887 148 N CB -0.360 38.135 38.487 0.014 0.000 0.974 148 N HN 0.452 nan 8.380 nan 0.000 0.437 149 Y N 1.737 122.005 120.300 -0.054 0.000 2.145 149 Y HA -0.112 4.431 4.550 -0.013 0.000 0.286 149 Y C 2.061 177.924 175.900 -0.061 0.000 1.145 149 Y CA 1.474 59.538 58.100 -0.060 0.000 1.148 149 Y CB -0.402 38.016 38.460 -0.069 0.000 0.981 149 Y HN -0.058 nan 8.280 nan 0.000 0.507 150 L N 0.036 121.272 121.223 0.021 0.000 2.083 150 L HA -0.242 4.091 4.340 -0.013 0.000 0.209 150 L C 2.623 179.419 176.870 -0.124 0.000 1.083 150 L CA 1.185 55.975 54.840 -0.083 0.000 0.752 150 L CB -0.662 41.385 42.059 -0.020 0.000 0.899 150 L HN 0.292 nan 8.230 nan 0.000 0.433 151 Q N -0.133 119.617 119.800 -0.083 0.000 2.124 151 Q HA -0.174 4.158 4.340 -0.013 0.000 0.202 151 Q C 2.458 178.399 176.000 -0.097 0.000 0.977 151 Q CA 1.724 57.483 55.803 -0.073 0.000 0.850 151 Q CB -0.321 28.389 28.738 -0.047 0.000 0.901 151 Q HN 0.557 nan 8.270 nan 0.000 0.429 152 A N 1.202 123.944 122.820 -0.131 0.000 1.877 152 A HA -0.221 4.092 4.320 -0.013 0.000 0.216 152 A C 2.104 179.581 177.584 -0.179 0.000 1.186 152 A CA 1.311 53.260 52.037 -0.147 0.000 0.620 152 A CB -0.437 18.463 19.000 -0.166 0.000 0.822 152 A HN 0.274 nan 8.150 nan 0.000 0.443 153 Q N -0.066 119.570 119.800 -0.274 0.000 2.077 153 Q HA -0.216 4.116 4.340 -0.013 0.000 0.206 153 Q C 2.235 178.159 176.000 -0.128 0.000 0.989 153 Q CA 2.007 57.663 55.803 -0.245 0.000 0.853 153 Q CB -0.626 27.922 28.738 -0.318 0.000 0.907 153 Q HN 0.965 nan 8.270 nan 0.000 0.418 154 I N -2.620 117.890 120.570 -0.100 0.000 2.500 154 I HA -0.106 4.056 4.170 -0.013 0.000 0.252 154 I C 2.414 178.503 176.117 -0.046 0.000 1.142 154 I CA 0.728 61.996 61.300 -0.053 0.000 1.451 154 I CB -0.319 37.660 38.000 -0.034 0.000 1.093 154 I HN -0.029 nan 8.210 nan 0.000 0.430 155 R N 1.436 121.902 120.500 -0.056 0.000 2.096 155 R HA -0.180 4.153 4.340 -0.013 0.000 0.240 155 R C 2.204 178.478 176.300 -0.042 0.000 1.139 155 R CA 2.403 58.476 56.100 -0.045 0.000 0.952 155 R CB -0.317 29.954 30.300 -0.048 0.000 0.854 155 R HN 0.557 nan 8.270 nan 0.000 0.436 156 E N -0.087 120.080 120.200 -0.055 0.000 2.208 156 E HA -0.084 4.258 4.350 -0.013 0.000 0.193 156 E C -0.036 176.542 176.600 -0.035 0.000 0.988 156 E CA 0.629 57.001 56.400 -0.047 0.000 0.828 156 E CB 0.167 29.830 29.700 -0.061 0.000 0.763 156 E HN 0.377 nan 8.360 nan 0.000 0.478 157 E N 0.066 120.244 120.200 -0.035 0.000 2.191 157 E HA 0.423 4.765 4.350 -0.013 0.000 0.278 157 E C 0.105 176.696 176.600 -0.014 0.000 0.972 157 E CA -0.245 56.141 56.400 -0.022 0.000 0.804 157 E CB 1.642 31.330 29.700 -0.020 0.000 1.110 157 E HN 0.195 nan 8.360 nan 0.000 0.394 158 G N 0.000 108.795 108.800 -0.009 0.000 5.446 158 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 158 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 158 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925