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 3lmv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKENX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNXXXX TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 R N 1.220 121.733 120.500 0.021 0.000 2.670 2 R HA 0.957 5.297 4.340 -0.001 0.000 0.289 2 R C -1.325 174.898 176.300 -0.128 0.000 0.965 2 R CA -1.012 54.972 56.100 -0.193 0.000 0.899 2 R CB 2.648 32.766 30.300 -0.302 0.000 1.173 2 R HN 1.047 nan 8.270 nan 0.000 0.456 3 V N 3.412 123.201 119.914 -0.208 0.000 2.760 3 V HA 0.428 4.548 4.120 -0.001 0.000 0.309 3 V C -1.157 174.912 176.094 -0.041 0.000 1.077 3 V CA -0.700 61.571 62.300 -0.049 0.000 0.910 3 V CB 2.325 34.160 31.823 0.019 0.000 1.008 3 V HN 0.480 nan 8.190 nan 0.000 0.424 4 V N 8.094 128.091 119.914 0.138 0.000 2.347 4 V HA 0.506 4.626 4.120 -0.001 0.000 0.280 4 V C 0.005 176.247 176.094 0.248 0.000 1.021 4 V CA -0.295 62.131 62.300 0.209 0.000 0.847 4 V CB 1.356 33.304 31.823 0.210 0.000 0.990 4 V HN 0.688 nan 8.190 nan 0.000 0.444 5 I N 5.357 126.016 120.570 0.149 0.000 2.336 5 I HA 0.434 4.604 4.170 -0.001 0.000 0.292 5 I C -0.034 176.148 176.117 0.108 0.000 0.991 5 I CA -0.235 61.130 61.300 0.110 0.000 1.227 5 I CB 1.363 39.394 38.000 0.052 0.000 1.366 5 I HN 0.566 nan 8.210 nan 0.000 0.466 6 Q N 6.000 125.869 119.800 0.116 0.000 2.330 6 Q HA 0.451 4.791 4.340 -0.001 0.000 0.269 6 Q C -0.618 175.398 176.000 0.027 0.000 1.022 6 Q CA -0.922 54.931 55.803 0.084 0.000 0.796 6 Q CB 2.906 31.736 28.738 0.153 0.000 1.271 6 Q HN 0.487 nan 8.270 nan 0.000 0.450 7 R N 1.807 122.281 120.500 -0.044 0.000 2.442 7 R HA 0.308 4.648 4.340 -0.001 0.000 0.291 7 R C -0.420 175.881 176.300 0.002 0.000 1.069 7 R CA -0.036 56.002 56.100 -0.103 0.000 1.022 7 R CB 0.470 30.580 30.300 -0.317 0.000 0.976 7 R HN 0.528 nan 8.270 nan 0.000 0.443 8 V N 0.871 120.830 119.914 0.075 0.000 3.078 8 V HA 0.412 4.532 4.120 -0.001 0.000 0.311 8 V C 0.062 176.189 176.094 0.056 0.000 1.138 8 V CA -0.848 61.487 62.300 0.057 0.000 1.007 8 V CB 2.376 34.222 31.823 0.039 0.000 1.045 8 V HN 0.808 nan 8.190 nan 0.000 0.432 9 K N 1.579 121.989 120.400 0.017 0.000 2.323 9 K HA 0.542 4.862 4.320 -0.001 0.000 0.197 9 K C 0.652 177.222 176.600 -0.051 0.000 1.043 9 K CA 0.888 57.161 56.287 -0.023 0.000 0.997 9 K CB 0.766 33.262 32.500 -0.007 0.000 0.807 9 K HN 1.120 nan 8.250 nan 0.000 0.497 10 G N -0.127 108.657 108.800 -0.027 0.000 2.547 10 G HA2 0.599 4.558 3.960 -0.001 0.000 0.291 10 G HA3 0.599 4.558 3.960 -0.001 0.000 0.291 10 G C -2.013 172.878 174.900 -0.015 0.000 1.471 10 G CA -0.465 44.617 45.100 -0.031 0.000 0.798 10 G HN 0.072 nan 8.290 nan 0.000 0.504 11 A N 0.041 122.849 122.820 -0.020 0.000 2.488 11 A HA 0.801 5.121 4.320 -0.001 0.000 0.298 11 A C -1.175 176.398 177.584 -0.018 0.000 1.044 11 A CA -0.521 51.507 52.037 -0.015 0.000 0.693 11 A CB 1.211 20.196 19.000 -0.025 0.000 1.272 11 A HN 0.899 nan 8.150 nan 0.000 0.402 12 I N 2.815 123.379 120.570 -0.010 0.000 2.448 12 I HA 0.309 4.478 4.170 -0.001 0.000 0.281 12 I C -0.781 175.331 176.117 -0.007 0.000 1.027 12 I CA -0.335 60.960 61.300 -0.008 0.000 1.111 12 I CB 1.575 39.574 38.000 -0.002 0.000 1.236 12 I HN 0.614 nan 8.210 nan 0.000 0.452 13 L N 6.266 127.482 121.223 -0.012 0.000 2.276 13 L HA 0.498 4.838 4.340 -0.001 0.000 0.286 13 L C -0.236 176.633 176.870 -0.002 0.000 1.061 13 L CA 0.266 55.096 54.840 -0.015 0.000 0.807 13 L CB 1.017 43.063 42.059 -0.023 0.000 1.177 13 L HN 0.602 nan 8.230 nan 0.000 0.429 14 S N 3.712 119.412 115.700 -0.000 0.000 2.568 14 S HA 0.784 5.254 4.470 -0.001 0.000 0.293 14 S C -0.723 173.899 174.600 0.036 0.000 1.089 14 S CA -0.742 57.472 58.200 0.024 0.000 0.945 14 S CB 2.085 65.309 63.200 0.039 0.000 1.077 14 S HN 0.527 nan 8.310 nan 0.000 0.485 15 V N -0.717 119.235 119.914 0.064 0.000 3.074 15 V HA 0.670 4.789 4.120 -0.001 0.000 0.314 15 V C -0.364 175.804 176.094 0.123 0.000 1.117 15 V CA -1.378 60.985 62.300 0.104 0.000 1.014 15 V CB 1.409 33.280 31.823 0.079 0.000 1.057 15 V HN 0.826 nan 8.190 nan 0.000 0.438 16 R N 0.810 121.402 120.500 0.154 0.000 2.582 16 R HA 0.659 4.999 4.340 -0.001 0.000 0.271 16 R C 0.191 176.527 176.300 0.059 0.000 1.078 16 R CA 0.408 56.564 56.100 0.094 0.000 1.127 16 R CB 1.071 31.406 30.300 0.059 0.000 1.038 16 R HN 1.049 nan 8.270 nan 0.000 0.500 17 K N 0.976 121.399 120.400 0.038 0.000 2.270 17 K HA 0.514 4.833 4.320 -0.001 0.000 0.248 17 K C 0.854 177.465 176.600 0.019 0.000 1.076 17 K CA 0.242 56.546 56.287 0.030 0.000 0.957 17 K CB -0.303 32.213 32.500 0.027 0.000 1.400 17 K HN 0.681 nan 8.250 nan 0.000 0.573 18 E N -1.379 118.831 120.200 0.017 0.000 2.290 18 E HA 0.269 4.619 4.350 -0.001 0.000 0.195 18 E C 1.193 177.799 176.600 0.009 0.000 0.938 18 E CA 1.118 57.526 56.400 0.012 0.000 1.018 18 E CB -0.769 28.939 29.700 0.014 0.000 1.042 18 E HN 1.167 nan 8.360 nan 0.000 0.483 27 L N 1.566 122.812 121.223 0.038 0.000 2.379 27 L HA 0.659 4.999 4.340 -0.001 0.000 0.269 27 L C 0.104 176.999 176.870 0.043 0.000 1.084 27 L CA -0.363 54.510 54.840 0.055 0.000 0.802 27 L CB 1.680 43.780 42.059 0.068 0.000 1.175 27 L HN 0.693 nan 8.230 nan 0.000 0.448 28 E N 3.078 123.306 120.200 0.046 0.000 2.308 28 E HA 0.375 4.725 4.350 -0.001 0.000 0.275 28 E C -1.364 175.255 176.600 0.032 0.000 0.890 28 E CA -0.723 55.698 56.400 0.035 0.000 0.754 28 E CB 1.903 31.623 29.700 0.032 0.000 1.207 28 E HN 0.470 nan 8.360 nan 0.000 0.426 29 I N 5.710 126.294 120.570 0.024 0.000 2.529 29 I HA 0.134 4.303 4.170 -0.001 0.000 0.284 29 I C 1.144 177.272 176.117 0.018 0.000 1.082 29 I CA 0.060 61.371 61.300 0.019 0.000 1.406 29 I CB 0.711 38.719 38.000 0.013 0.000 1.405 29 I HN 0.664 nan 8.210 nan 0.000 0.548 30 I N 0.547 121.127 120.570 0.017 0.000 4.557 30 I HA 0.371 4.540 4.170 -0.001 0.000 0.333 30 I C 0.214 176.339 176.117 0.014 0.000 1.332 30 I CA 0.090 61.401 61.300 0.019 0.000 1.240 30 I CB 0.939 38.956 38.000 0.028 0.000 1.312 30 I HN 0.427 nan 8.210 nan 0.000 0.457 31 S N 0.810 116.514 115.700 0.006 0.000 2.537 31 S HA 0.556 5.026 4.470 -0.001 0.000 0.271 31 S C -1.484 173.109 174.600 -0.011 0.000 1.148 31 S CA -0.421 57.778 58.200 -0.002 0.000 0.868 31 S CB 2.366 65.565 63.200 -0.002 0.000 1.115 31 S HN 0.477 nan 8.310 nan 0.000 0.461 32 E N 2.338 122.528 120.200 -0.017 0.000 2.354 32 E HA 0.618 4.967 4.350 -0.001 0.000 0.283 32 E C -1.536 175.047 176.600 -0.029 0.000 0.938 32 E CA -0.691 55.697 56.400 -0.021 0.000 0.777 32 E CB 1.267 30.957 29.700 -0.015 0.000 1.222 32 E HN 0.686 nan 8.360 nan 0.000 0.423 33 I N 0.076 120.626 120.570 -0.033 0.000 2.934 33 I HA 0.647 4.817 4.170 -0.001 0.000 0.306 33 I C -0.510 175.579 176.117 -0.046 0.000 1.110 33 I CA -0.909 60.367 61.300 -0.039 0.000 1.019 33 I CB 2.045 40.020 38.000 -0.041 0.000 1.227 33 I HN 0.292 nan 8.210 nan 0.000 0.434 34 K N 2.490 122.852 120.400 -0.063 0.000 2.779 34 K HA 0.385 4.705 4.320 -0.001 0.000 0.272 34 K C -0.396 176.109 176.600 -0.159 0.000 0.983 34 K CA -0.374 55.857 56.287 -0.093 0.000 1.543 34 K CB -0.147 32.299 32.500 -0.090 0.000 2.262 34 K HN 0.706 nan 8.250 nan 0.000 0.837 35 N N -0.094 118.414 118.700 -0.319 0.000 2.412 35 N HA 0.356 5.096 4.740 -0.001 0.000 0.254 35 N C 0.082 175.292 175.510 -0.500 0.000 1.232 35 N CA 1.062 53.760 53.050 -0.586 0.000 0.880 35 N CB 0.611 38.282 38.487 -1.359 0.000 1.076 35 N HN 0.614 nan 8.380 nan 0.000 0.458 36 G N -0.124 108.619 108.800 -0.096 0.000 2.356 36 G HA2 0.182 4.141 3.960 -0.001 0.000 0.266 36 G HA3 0.182 4.141 3.960 -0.001 0.000 0.266 36 G C -1.856 173.251 174.900 0.345 0.000 1.312 36 G CA -0.967 44.270 45.100 0.228 0.000 0.922 36 G HN 0.392 nan 8.290 nan 0.000 0.480 37 L N 0.545 121.919 121.223 0.251 0.000 2.334 37 L HA 0.719 5.058 4.340 -0.001 0.000 0.276 37 L C -0.132 176.741 176.870 0.005 0.000 1.014 37 L CA -0.863 54.057 54.840 0.134 0.000 0.815 37 L CB 2.071 44.210 42.059 0.134 0.000 1.268 37 L HN 0.600 nan 8.230 nan 0.000 0.428 38 I N 2.032 122.578 120.570 -0.039 0.000 2.321 38 I HA 0.347 4.517 4.170 -0.001 0.000 0.291 38 I C -0.884 175.086 176.117 -0.245 0.000 0.998 38 I CA -0.157 61.029 61.300 -0.190 0.000 1.227 38 I CB 0.775 38.643 38.000 -0.220 0.000 1.368 38 I HN 0.637 nan 8.210 nan 0.000 0.466 39 C N 7.531 126.638 119.300 -0.322 0.000 2.293 39 C HA 0.444 4.904 4.460 -0.001 0.000 0.323 39 C C -0.347 174.480 174.990 -0.272 0.000 1.240 39 C CA -0.743 58.164 59.018 -0.184 0.000 1.497 39 C CB -0.536 27.160 27.740 -0.073 0.000 2.171 39 C HN 0.543 nan 8.230 nan 0.000 0.465 40 F N 3.395 123.360 119.950 0.025 0.000 2.421 40 F HA 0.443 4.970 4.527 -0.000 0.000 0.358 40 F C 0.364 176.188 175.800 0.040 0.000 1.115 40 F CA -0.260 57.750 58.000 0.018 0.000 1.160 40 F CB 0.441 39.431 39.000 -0.016 0.000 1.123 40 F HN 0.425 nan 8.300 nan 0.000 0.508 41 L N 3.688 125.033 121.223 0.202 0.000 2.298 41 L HA 0.700 5.040 4.340 -0.001 0.000 0.284 41 L C 0.001 177.002 176.870 0.219 0.000 1.013 41 L CA -0.429 54.538 54.840 0.213 0.000 0.824 41 L CB 1.084 43.318 42.059 0.292 0.000 1.221 41 L HN 0.714 nan 8.230 nan 0.000 0.418 42 G N 6.258 115.158 108.800 0.167 0.000 2.335 42 G HA2 0.526 4.486 3.960 -0.001 0.000 0.314 42 G HA3 0.526 4.486 3.960 -0.001 0.000 0.314 42 G C -0.626 174.614 174.900 0.567 0.000 1.129 42 G CA -0.496 44.755 45.100 0.253 0.000 0.912 42 G HN 0.558 nan 8.290 nan 0.000 0.443 43 I N 2.746 123.681 120.570 0.608 0.000 2.331 43 I HA 0.208 4.378 4.170 -0.001 0.000 0.292 43 I C 0.381 176.604 176.117 0.178 0.000 0.998 43 I CA -0.863 60.666 61.300 0.382 0.000 1.267 43 I CB 1.306 39.424 38.000 0.197 0.000 1.386 43 I HN 0.453 nan 8.210 nan 0.000 0.476 44 H N 6.002 125.013 119.070 -0.099 0.000 2.505 44 H HA 0.208 4.764 4.556 -0.001 0.000 0.355 44 H C 0.910 176.074 175.328 -0.274 0.000 1.179 44 H CA 0.310 56.077 56.048 -0.468 0.000 1.343 44 H CB 1.597 31.308 29.762 -0.085 0.000 1.501 44 H HN 0.716 nan 8.280 nan 0.000 0.569 45 K N 2.935 122.950 120.400 -0.642 0.000 2.074 45 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 45 K C 1.039 177.651 176.600 0.020 0.000 1.048 45 K CA 2.018 58.138 56.287 -0.278 0.000 0.926 45 K CB -0.392 31.895 32.500 -0.354 0.000 0.713 45 K HN 0.670 nan 8.250 nan 0.000 0.444 46 N N 1.119 120.038 118.700 0.364 0.000 2.380 46 N HA 0.106 4.845 4.740 -0.001 0.000 0.255 46 N C -1.143 174.469 175.510 0.170 0.000 1.158 46 N CA -0.313 52.855 53.050 0.196 0.000 0.878 46 N CB 0.467 39.015 38.487 0.102 0.000 1.138 46 N HN 0.405 nan 8.380 nan 0.000 0.509 47 D N 0.881 121.359 120.400 0.131 0.000 2.351 47 D HA 0.083 4.722 4.640 -0.001 0.000 0.251 47 D C 0.872 177.266 176.300 0.157 0.000 1.137 47 D CA 0.303 54.354 54.000 0.085 0.000 0.879 47 D CB 1.241 41.958 40.800 -0.139 0.000 1.181 47 D HN 0.220 nan 8.370 nan 0.000 0.448 48 T N -1.018 113.700 114.554 0.273 0.000 2.936 48 T HA 0.128 4.477 4.350 -0.001 0.000 0.282 48 T C 1.247 176.290 174.700 0.571 0.000 1.003 48 T CA -0.927 61.404 62.100 0.385 0.000 1.005 48 T CB 1.060 70.076 68.868 0.248 0.000 1.097 48 T HN 0.553 nan 8.240 nan 0.000 0.532 49 W N 0.594 122.054 121.300 0.266 0.000 2.374 49 W HA -0.115 4.544 4.660 -0.001 0.000 0.288 49 W C 1.451 178.035 176.519 0.109 0.000 1.218 49 W CA 1.042 58.458 57.345 0.118 0.000 1.245 49 W CB 0.067 29.519 29.460 -0.013 0.000 1.126 49 W HN 0.745 nan 8.180 nan 0.000 0.545 50 E N 0.630 120.919 120.200 0.149 0.000 2.118 50 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 50 E C 1.573 178.171 176.600 -0.003 0.000 0.992 50 E CA 1.440 57.853 56.400 0.022 0.000 0.804 50 E CB -0.730 29.013 29.700 0.071 0.000 0.741 50 E HN 0.393 nan 8.360 nan 0.000 0.458 51 D N 0.452 120.894 120.400 0.069 0.000 2.097 51 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 51 D C 1.824 178.147 176.300 0.038 0.000 0.989 51 D CA 1.529 55.560 54.000 0.052 0.000 0.827 51 D CB -0.054 40.797 40.800 0.085 0.000 0.966 51 D HN 0.152 nan 8.370 nan 0.000 0.456 52 A N 1.018 123.847 122.820 0.015 0.000 1.930 52 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 52 A C 2.156 179.462 177.584 -0.464 0.000 1.175 52 A CA 0.749 52.676 52.037 -0.182 0.000 0.627 52 A CB -0.451 18.336 19.000 -0.355 0.000 0.815 52 A HN 0.129 nan 8.150 nan 0.000 0.443 53 L N -1.706 119.164 121.223 -0.589 0.000 2.046 53 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 53 L C 2.322 179.032 176.870 -0.267 0.000 1.077 53 L CA 1.937 56.469 54.840 -0.512 0.000 0.747 53 L CB -1.673 40.139 42.059 -0.410 0.000 0.896 53 L HN 0.615 nan 8.230 nan 0.000 0.432 54 Y N 0.299 120.454 120.300 -0.242 0.000 2.097 54 Y HA -0.290 4.260 4.550 -0.001 0.000 0.282 54 Y C 2.597 178.409 175.900 -0.146 0.000 1.152 54 Y CA 1.646 59.651 58.100 -0.159 0.000 1.136 54 Y CB -0.043 38.347 38.460 -0.117 0.000 0.975 54 Y HN 0.037 nan 8.280 nan 0.000 0.498 55 I N 0.382 120.952 120.570 0.002 0.000 2.118 55 I HA -0.361 3.808 4.170 -0.001 0.000 0.241 55 I C 2.478 178.520 176.117 -0.125 0.000 1.070 55 I CA 1.885 63.167 61.300 -0.030 0.000 1.327 55 I CB -1.459 36.567 38.000 0.045 0.000 1.034 55 I HN 0.343 nan 8.210 nan 0.000 0.405 56 I N 0.300 120.678 120.570 -0.320 0.000 2.208 56 I HA -0.332 3.837 4.170 -0.001 0.000 0.245 56 I C 2.876 178.820 176.117 -0.288 0.000 1.097 56 I CA 1.458 62.399 61.300 -0.598 0.000 1.363 56 I CB -0.477 36.926 38.000 -0.995 0.000 1.051 56 I HN 0.219 nan 8.210 nan 0.000 0.413 57 R N 1.088 121.409 120.500 -0.298 0.000 2.083 57 R HA -0.189 4.151 4.340 -0.001 0.000 0.237 57 R C 2.324 178.499 176.300 -0.209 0.000 1.137 57 R CA 1.447 57.400 56.100 -0.246 0.000 0.951 57 R CB 0.006 30.130 30.300 -0.293 0.000 0.851 57 R HN 0.103 nan 8.270 nan 0.000 0.434 58 K N 0.214 120.443 120.400 -0.286 0.000 2.097 58 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 58 K C 2.165 178.732 176.600 -0.055 0.000 1.050 58 K CA 1.248 57.406 56.287 -0.215 0.000 0.938 58 K CB -0.673 31.651 32.500 -0.294 0.000 0.718 58 K HN 0.318 nan 8.250 nan 0.000 0.442 59 C N 0.836 120.156 119.300 0.033 0.000 2.429 59 C HA -0.036 4.423 4.460 -0.001 0.000 0.277 59 C C 2.698 177.770 174.990 0.136 0.000 1.262 59 C CA 0.500 59.601 59.018 0.139 0.000 1.733 59 C CB -0.864 27.066 27.740 0.315 0.000 2.010 59 C HN 0.364 nan 8.230 nan 0.000 0.483 60 L N 0.688 121.983 121.223 0.120 0.000 2.395 60 L HA 0.008 4.347 4.340 -0.001 0.000 0.218 60 L C 1.774 178.630 176.870 -0.023 0.000 1.130 60 L CA 1.017 55.880 54.840 0.039 0.000 0.826 60 L CB -0.390 41.677 42.059 0.012 0.000 0.941 60 L HN 0.495 nan 8.230 nan 0.000 0.451 61 N N -0.936 117.755 118.700 -0.015 0.000 2.193 61 N HA 0.192 4.932 4.740 -0.001 0.000 0.210 61 N C 0.414 175.932 175.510 0.013 0.000 1.215 61 N CA -0.089 52.947 53.050 -0.023 0.000 0.901 61 N CB 1.008 39.459 38.487 -0.059 0.000 1.060 61 N HN 0.155 nan 8.380 nan 0.000 0.508 62 L N 2.331 123.569 121.223 0.024 0.000 2.559 62 L HA 0.042 4.382 4.340 -0.001 0.000 0.274 62 L C 0.432 177.377 176.870 0.125 0.000 1.205 62 L CA 0.339 55.205 54.840 0.043 0.000 0.907 62 L CB 0.289 42.359 42.059 0.018 0.000 1.153 62 L HN -0.183 nan 8.230 nan 0.000 0.490 63 R N 5.315 125.900 120.500 0.143 0.000 2.296 63 R HA 0.241 4.580 4.340 -0.001 0.000 0.327 63 R C 0.310 176.811 176.300 0.335 0.000 1.137 63 R CA -0.071 56.167 56.100 0.230 0.000 1.020 63 R CB 0.354 30.769 30.300 0.191 0.000 1.110 63 R HN 0.628 nan 8.270 nan 0.000 0.499 64 L N 1.198 122.591 121.223 0.284 0.000 2.766 64 L HA 0.329 4.668 4.340 -0.001 0.000 0.242 64 L C 0.090 176.829 176.870 -0.217 0.000 1.136 64 L CA -0.226 54.695 54.840 0.136 0.000 0.933 64 L CB 0.280 42.190 42.059 -0.249 0.000 1.241 64 L HN 0.456 nan 8.230 nan 0.000 0.522 65 W N 0.278 121.610 121.300 0.054 0.000 2.736 65 W HA 0.376 5.036 4.660 -0.001 0.000 0.355 65 W C -0.214 176.236 176.519 -0.115 0.000 1.102 65 W CA -0.590 56.730 57.345 -0.042 0.000 1.164 65 W CB 1.589 31.072 29.460 0.039 0.000 1.422 65 W HN -0.118 nan 8.180 nan 0.000 0.572 72 W N 1.391 122.707 121.300 0.027 0.000 7.223 72 W HA -0.129 4.531 4.660 -0.001 0.000 0.419 72 W C 0.516 177.059 176.519 0.039 0.000 1.661 72 W CA 1.088 58.446 57.345 0.022 0.000 1.173 72 W CB -1.342 28.119 29.460 0.002 0.000 2.887 72 W HN 1.025 nan 8.180 nan 0.000 1.606 73 D N -0.336 120.172 120.400 0.179 0.000 2.626 73 D HA 0.158 4.798 4.640 -0.001 0.000 0.274 73 D C 1.191 177.567 176.300 0.126 0.000 1.045 73 D CA 1.423 55.500 54.000 0.128 0.000 0.925 73 D CB 0.327 41.169 40.800 0.070 0.000 1.260 73 D HN 0.043 nan 8.370 nan 0.000 0.490 74 K N 0.321 120.820 120.400 0.165 0.000 2.207 74 K HA 0.642 4.961 4.320 -0.001 0.000 0.255 74 K C -0.218 176.548 176.600 0.277 0.000 0.941 74 K CA -0.724 55.651 56.287 0.146 0.000 0.825 74 K CB 0.639 33.178 32.500 0.065 0.000 1.119 74 K HN 0.405 nan 8.250 nan 0.000 0.430 75 N N -0.310 118.492 118.700 0.170 0.000 2.478 75 N HA 0.248 4.987 4.740 -0.001 0.000 0.275 75 N C 0.782 176.369 175.510 0.129 0.000 1.221 75 N CA -0.237 52.957 53.050 0.241 0.000 0.979 75 N CB 1.233 39.786 38.487 0.110 0.000 1.202 75 N HN 0.249 nan 8.380 nan 0.000 0.564 76 V N -0.066 119.984 119.914 0.226 0.000 2.469 76 V HA -0.211 3.909 4.120 -0.001 0.000 0.251 76 V C 1.770 177.753 176.094 -0.184 0.000 1.064 76 V CA 1.868 64.185 62.300 0.028 0.000 1.066 76 V CB -0.723 31.248 31.823 0.246 0.000 0.667 76 V HN 0.684 nan 8.190 nan 0.000 0.461 77 K N -0.616 119.616 120.400 -0.280 0.000 2.044 77 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 77 K C 1.909 178.378 176.600 -0.219 0.000 1.049 77 K CA 1.457 57.500 56.287 -0.407 0.000 0.945 77 K CB -0.386 31.796 32.500 -0.531 0.000 0.724 77 K HN 0.431 nan 8.250 nan 0.000 0.440 78 D N 1.302 121.586 120.400 -0.194 0.000 2.149 78 D HA -0.191 4.449 4.640 -0.001 0.000 0.194 78 D C 1.609 177.746 176.300 -0.271 0.000 1.001 78 D CA 1.323 55.218 54.000 -0.175 0.000 0.849 78 D CB -0.100 40.624 40.800 -0.127 0.000 0.939 78 D HN 0.177 nan 8.370 nan 0.000 0.449 79 L N -0.179 120.764 121.223 -0.467 0.000 2.592 79 L HA 0.100 4.439 4.340 -0.001 0.000 0.227 79 L C 0.296 176.751 176.870 -0.692 0.000 1.127 79 L CA -0.173 54.191 54.840 -0.792 0.000 0.884 79 L CB -0.183 40.936 42.059 -1.566 0.000 1.065 79 L HN -0.098 nan 8.230 nan 0.000 0.457 80 N N -0.606 117.913 118.700 -0.302 0.000 2.708 80 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 80 N C -0.467 175.086 175.510 0.071 0.000 1.097 80 N CA 0.690 53.718 53.050 -0.037 0.000 0.710 80 N CB -0.998 37.465 38.487 -0.041 0.000 1.032 80 N HN 0.185 nan 8.380 nan 0.000 0.551 81 Y N 0.566 120.829 120.300 -0.063 0.000 2.340 81 Y HA 0.404 4.953 4.550 -0.001 0.000 0.327 81 Y C 1.449 177.391 175.900 0.071 0.000 1.321 81 Y CA -0.771 57.274 58.100 -0.092 0.000 1.433 81 Y CB 0.538 38.804 38.460 -0.324 0.000 1.373 81 Y HN 0.057 nan 8.280 nan 0.000 0.538 82 E N 0.233 120.554 120.200 0.202 0.000 2.239 82 E HA 0.630 4.979 4.350 -0.001 0.000 0.261 82 E C -1.561 175.103 176.600 0.107 0.000 1.016 82 E CA -0.856 55.615 56.400 0.118 0.000 0.882 82 E CB 1.391 31.102 29.700 0.018 0.000 1.190 82 E HN 0.226 nan 8.360 nan 0.000 0.415 83 L N 1.554 122.791 121.223 0.023 0.000 2.409 83 L HA 0.307 4.646 4.340 -0.001 0.000 0.272 83 L C -1.316 175.475 176.870 -0.132 0.000 0.980 83 L CA -0.588 54.211 54.840 -0.068 0.000 0.826 83 L CB 1.460 43.407 42.059 -0.186 0.000 1.268 83 L HN 0.325 nan 8.230 nan 0.000 0.407 84 L N 5.303 126.447 121.223 -0.132 0.000 2.259 84 L HA 0.537 4.877 4.340 -0.001 0.000 0.288 84 L C -0.738 176.012 176.870 -0.199 0.000 1.051 84 L CA -0.075 54.678 54.840 -0.146 0.000 0.824 84 L CB 0.343 42.324 42.059 -0.129 0.000 1.206 84 L HN 0.308 nan 8.230 nan 0.000 0.429 85 I N 6.797 127.265 120.570 -0.169 0.000 2.304 85 I HA 0.335 4.505 4.170 -0.001 0.000 0.291 85 I C -0.221 175.923 176.117 0.045 0.000 1.018 85 I CA -0.429 60.798 61.300 -0.122 0.000 1.260 85 I CB 1.170 39.072 38.000 -0.163 0.000 1.390 85 I HN 0.228 nan 8.210 nan 0.000 0.475 86 V N 5.436 125.339 119.914 -0.018 0.000 2.487 86 V HA 0.343 4.462 4.120 -0.001 0.000 0.298 86 V C 0.354 176.503 176.094 0.092 0.000 1.028 86 V CA -0.819 61.486 62.300 0.008 0.000 0.860 86 V CB 1.944 33.647 31.823 -0.200 0.000 0.991 86 V HN 0.851 nan 8.190 nan 0.000 0.427 87 S N 3.636 119.344 115.700 0.013 0.000 2.531 87 S HA 0.482 4.951 4.470 -0.001 0.000 0.279 87 S C -0.266 174.267 174.600 -0.111 0.000 1.305 87 S CA -0.432 57.709 58.200 -0.098 0.000 1.058 87 S CB 1.165 64.002 63.200 -0.605 0.000 0.899 87 S HN 0.734 nan 8.310 nan 0.000 0.493 88 Q N 1.791 121.586 119.800 -0.009 0.000 3.605 88 Q HA 0.330 4.670 4.340 -0.001 0.000 0.222 88 Q C -0.111 175.858 176.000 -0.052 0.000 0.915 88 Q CA -0.628 55.134 55.803 -0.069 0.000 0.731 88 Q CB -0.042 28.741 28.738 0.075 0.000 1.423 88 Q HN 0.772 nan 8.270 nan 0.000 0.446 89 F N -0.261 119.668 119.950 -0.034 0.000 2.293 89 F HA 0.025 4.552 4.527 -0.001 0.000 0.300 89 F C 1.657 177.516 175.800 0.099 0.000 1.086 89 F CA 1.288 59.332 58.000 0.074 0.000 1.375 89 F CB -0.953 38.029 39.000 -0.030 0.000 1.045 89 F HN 0.355 nan 8.300 nan 0.000 0.516 90 T N -0.981 113.221 114.554 -0.587 0.000 2.946 90 T HA -0.159 4.190 4.350 -0.001 0.000 0.271 90 T C 1.750 176.522 174.700 0.119 0.000 1.104 90 T CA 1.393 63.388 62.100 -0.175 0.000 1.114 90 T CB -1.057 67.604 68.868 -0.344 0.000 0.867 90 T HN 0.536 nan 8.240 nan 0.000 0.513 91 L N -1.053 120.160 121.223 -0.016 0.000 2.456 91 L HA 0.169 4.509 4.340 -0.001 0.000 0.224 91 L C 1.332 178.084 176.870 -0.196 0.000 1.148 91 L CA 0.778 55.542 54.840 -0.126 0.000 0.825 91 L CB -0.327 41.586 42.059 -0.243 0.000 0.937 91 L HN 0.265 nan 8.230 nan 0.000 0.450 92 F N -0.574 119.548 119.950 0.287 0.000 2.664 92 F HA 0.259 4.786 4.527 -0.001 0.000 0.303 92 F C 1.731 177.685 175.800 0.257 0.000 1.092 92 F CA -0.730 57.434 58.000 0.274 0.000 1.305 92 F CB -0.360 38.804 39.000 0.274 0.000 1.054 92 F HN -0.126 nan 8.300 nan 0.000 0.565 93 G N 1.892 110.960 108.800 0.447 0.000 2.192 93 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.258 93 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.258 93 G C -0.004 174.844 174.900 -0.087 0.000 1.185 93 G CA -0.192 44.896 45.100 -0.019 0.000 0.976 93 G HN 0.197 nan 8.290 nan 0.000 0.446 94 N N 1.361 119.943 118.700 -0.198 0.000 2.434 94 N HA 0.177 4.917 4.740 -0.001 0.000 0.272 94 N C 1.001 176.413 175.510 -0.162 0.000 1.040 94 N CA 0.141 53.118 53.050 -0.122 0.000 0.956 94 N CB 1.235 39.660 38.487 -0.103 0.000 1.108 94 N HN 0.455 nan 8.380 nan 0.000 0.481 95 T N -0.623 113.870 114.554 -0.101 0.000 3.091 95 T HA 0.181 4.530 4.350 -0.001 0.000 0.277 95 T C 1.615 176.275 174.700 -0.067 0.000 0.996 95 T CA 0.162 62.206 62.100 -0.093 0.000 0.897 95 T CB 0.211 69.033 68.868 -0.077 0.000 1.109 95 T HN 0.446 nan 8.240 nan 0.000 0.534 96 K N 1.716 122.082 120.400 -0.057 0.000 2.097 96 K HA 0.263 4.583 4.320 -0.001 0.000 0.206 96 K C 1.855 178.431 176.600 -0.040 0.000 1.049 96 K CA 1.645 57.908 56.287 -0.040 0.000 0.933 96 K CB -1.237 31.246 32.500 -0.027 0.000 0.717 96 K HN 0.779 nan 8.250 nan 0.000 0.442 97 K N 0.465 120.835 120.400 -0.050 0.000 3.082 97 K HA 0.559 4.879 4.320 -0.001 0.000 0.203 97 K C 0.448 177.018 176.600 -0.050 0.000 1.177 97 K CA 0.024 56.285 56.287 -0.044 0.000 1.041 97 K CB -0.686 31.790 32.500 -0.039 0.000 1.312 97 K HN 1.593 nan 8.250 nan 0.000 0.526 98 G N 0.486 109.257 108.800 -0.048 0.000 2.406 98 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.680 98 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.680 98 G C -0.449 174.419 174.900 -0.053 0.000 1.338 98 G CA -0.478 44.595 45.100 -0.046 0.000 0.941 98 G HN 0.257 nan 8.290 nan 0.000 0.633 99 N N -0.180 118.495 118.700 -0.042 0.000 2.383 99 N HA 0.044 4.784 4.740 -0.001 0.000 0.192 99 N C 0.455 175.941 175.510 -0.041 0.000 1.141 99 N CA 0.515 53.542 53.050 -0.039 0.000 0.851 99 N CB 0.571 39.042 38.487 -0.026 0.000 0.976 99 N HN 0.581 nan 8.380 nan 0.000 0.465 100 K N 2.281 122.648 120.400 -0.055 0.000 2.389 100 K HA 0.259 4.578 4.320 -0.001 0.000 0.261 100 K C -2.510 174.010 176.600 -0.132 0.000 1.014 100 K CA -1.691 54.562 56.287 -0.058 0.000 0.920 100 K CB 1.228 33.707 32.500 -0.035 0.000 1.149 100 K HN -0.112 nan 8.250 nan 0.000 0.444 101 P HA -0.021 nan 4.420 nan 0.000 0.266 101 P C -1.190 175.691 177.300 -0.699 0.000 1.195 101 P CA 0.143 63.011 63.100 -0.386 0.000 0.768 101 P CB 0.719 32.228 31.700 -0.318 0.000 0.838 102 D N 1.686 121.613 120.400 -0.789 0.000 2.575 102 D HA 0.239 4.879 4.640 -0.001 0.000 0.236 102 D C -1.175 174.636 176.300 -0.815 0.000 1.075 102 D CA -0.708 52.818 54.000 -0.791 0.000 0.860 102 D CB 1.255 41.724 40.800 -0.551 0.000 1.475 102 D HN 0.192 nan 8.370 nan 0.000 0.474 103 F N 1.284 121.226 119.950 -0.013 0.000 2.831 103 F HA 0.217 4.744 4.527 -0.001 0.000 0.355 103 F C 1.196 177.076 175.800 0.134 0.000 1.341 103 F CA -0.711 57.364 58.000 0.125 0.000 1.201 103 F CB 0.203 39.354 39.000 0.251 0.000 1.058 103 F HN 0.332 nan 8.300 nan 0.000 0.514 104 H N 0.097 119.223 119.070 0.094 0.000 2.491 104 H HA 0.051 4.606 4.556 -0.001 0.000 0.290 104 H C 2.018 177.305 175.328 -0.068 0.000 1.050 104 H CA 1.091 57.147 56.048 0.014 0.000 1.309 104 H CB 0.071 29.828 29.762 -0.008 0.000 1.392 104 H HN 0.420 nan 8.280 nan 0.000 0.554 105 L N -0.191 121.047 121.223 0.026 0.000 2.418 105 L HA 0.155 4.495 4.340 -0.001 0.000 0.218 105 L C 1.219 177.713 176.870 -0.626 0.000 1.125 105 L CA 0.038 54.692 54.840 -0.310 0.000 0.835 105 L CB -0.188 41.740 42.059 -0.218 0.000 0.953 105 L HN 0.067 nan 8.230 nan 0.000 0.454 106 A N 1.586 124.253 122.820 -0.255 0.000 2.491 106 A HA 0.074 4.393 4.320 -0.001 0.000 0.261 106 A C 0.483 177.944 177.584 -0.206 0.000 1.101 106 A CA -0.112 51.798 52.037 -0.212 0.000 0.772 106 A CB -0.046 19.066 19.000 0.187 0.000 1.043 106 A HN 0.231 nan 8.150 nan 0.000 0.501 107 K N 2.358 122.619 120.400 -0.232 0.000 2.524 107 K HA 0.268 4.587 4.320 -0.001 0.000 0.279 107 K C 0.565 177.137 176.600 -0.046 0.000 0.993 107 K CA 0.722 56.929 56.287 -0.134 0.000 1.030 107 K CB 0.207 32.643 32.500 -0.107 0.000 0.891 107 K HN 0.856 nan 8.250 nan 0.000 0.488 108 E N 4.392 124.566 120.200 -0.044 0.000 2.437 108 E HA 0.016 4.365 4.350 -0.001 0.000 0.263 108 E C -2.059 174.559 176.600 0.030 0.000 1.030 108 E CA -1.038 55.347 56.400 -0.025 0.000 0.934 108 E CB -0.547 29.136 29.700 -0.028 0.000 0.943 108 E HN 0.598 nan 8.360 nan 0.000 0.444 109 P HA -0.186 nan 4.420 nan 0.000 0.216 109 P C 0.675 178.032 177.300 0.096 0.000 1.150 109 P CA 1.431 64.612 63.100 0.135 0.000 0.843 109 P CB 0.322 32.074 31.700 0.085 0.000 0.787 110 N N -1.146 117.574 118.700 0.034 0.000 2.173 110 N HA -0.110 4.630 4.740 -0.001 0.000 0.184 110 N C 2.061 177.572 175.510 0.001 0.000 1.025 110 N CA 1.727 54.775 53.050 -0.004 0.000 0.852 110 N CB -1.070 37.416 38.487 -0.001 0.000 0.998 110 N HN 0.198 nan 8.380 nan 0.000 0.427 111 E N 0.928 121.150 120.200 0.037 0.000 2.106 111 E HA 0.048 4.398 4.350 -0.001 0.000 0.192 111 E C 2.042 178.724 176.600 0.136 0.000 0.984 111 E CA 1.343 57.790 56.400 0.077 0.000 0.806 111 E CB -1.025 28.718 29.700 0.072 0.000 0.750 111 E HN 0.412 nan 8.360 nan 0.000 0.458 112 A N 0.454 123.355 122.820 0.135 0.000 1.883 112 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 112 A C 2.469 180.179 177.584 0.209 0.000 1.186 112 A CA 1.907 54.091 52.037 0.245 0.000 0.624 112 A CB -0.552 18.651 19.000 0.339 0.000 0.822 112 A HN 0.669 nan 8.150 nan 0.000 0.444 113 L N -0.015 121.084 121.223 -0.206 0.000 2.042 113 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 113 L C 2.218 179.022 176.870 -0.110 0.000 1.076 113 L CA 1.899 56.333 54.840 -0.676 0.000 0.749 113 L CB -0.531 41.002 42.059 -0.877 0.000 0.893 113 L HN 0.443 nan 8.230 nan 0.000 0.432 114 I N -1.475 119.095 120.570 -0.000 0.000 2.179 114 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 114 I C 2.330 178.546 176.117 0.165 0.000 1.088 114 I CA 1.684 63.022 61.300 0.063 0.000 1.357 114 I CB -0.475 37.555 38.000 0.050 0.000 1.051 114 I HN 0.234 nan 8.210 nan 0.000 0.409 115 F N 0.552 120.579 119.950 0.128 0.000 2.095 115 F HA -0.350 4.176 4.527 -0.001 0.000 0.298 115 F C 2.598 178.584 175.800 0.310 0.000 1.104 115 F CA 1.980 60.117 58.000 0.229 0.000 1.232 115 F CB -0.506 38.647 39.000 0.255 0.000 0.987 115 F HN 0.055 nan 8.300 nan 0.000 0.475 116 Y N 1.239 121.799 120.300 0.433 0.000 2.097 116 Y HA -0.318 4.231 4.550 -0.001 0.000 0.282 116 Y C 2.367 178.414 175.900 0.245 0.000 1.152 116 Y CA 2.198 60.523 58.100 0.376 0.000 1.136 116 Y CB -0.815 37.901 38.460 0.427 0.000 0.975 116 Y HN 0.018 nan 8.280 nan 0.000 0.498 117 N N 0.495 119.339 118.700 0.239 0.000 2.104 117 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 117 N C 2.092 177.620 175.510 0.029 0.000 1.024 117 N CA 2.267 55.367 53.050 0.084 0.000 0.853 117 N CB -0.619 37.925 38.487 0.095 0.000 1.008 117 N HN 0.566 nan 8.380 nan 0.000 0.424 118 K N 1.466 121.884 120.400 0.030 0.000 2.097 118 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 118 K C 2.147 178.865 176.600 0.196 0.000 1.049 118 K CA 1.092 57.371 56.287 -0.013 0.000 0.933 118 K CB -0.975 31.372 32.500 -0.255 0.000 0.717 118 K HN 0.211 nan 8.250 nan 0.000 0.442 119 I N 0.487 121.176 120.570 0.198 0.000 2.226 119 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 119 I C 2.237 178.418 176.117 0.107 0.000 1.100 119 I CA 0.912 62.288 61.300 0.127 0.000 1.374 119 I CB -0.209 37.858 38.000 0.112 0.000 1.057 119 I HN 0.214 nan 8.210 nan 0.000 0.413 120 I N 0.588 121.179 120.570 0.034 0.000 2.286 120 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 120 I C 2.148 178.338 176.117 0.121 0.000 1.115 120 I CA 1.609 62.952 61.300 0.072 0.000 1.392 120 I CB -1.365 36.566 38.000 -0.115 0.000 1.065 120 I HN 0.272 nan 8.210 nan 0.000 0.418 121 D N 0.606 121.055 120.400 0.081 0.000 2.097 121 D HA -0.218 4.421 4.640 -0.001 0.000 0.195 121 D C 2.102 178.464 176.300 0.104 0.000 0.989 121 D CA 1.232 55.277 54.000 0.076 0.000 0.827 121 D CB -0.067 40.757 40.800 0.041 0.000 0.966 121 D HN 0.281 nan 8.370 nan 0.000 0.456 122 E N -0.054 120.221 120.200 0.125 0.000 2.110 122 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 122 E C 1.909 178.522 176.600 0.021 0.000 0.988 122 E CA 0.689 57.137 56.400 0.080 0.000 0.804 122 E CB -0.397 29.351 29.700 0.080 0.000 0.745 122 E HN 0.147 nan 8.360 nan 0.000 0.458 123 F N 1.112 121.083 119.950 0.034 0.000 2.095 123 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 123 F C 2.110 177.956 175.800 0.075 0.000 1.104 123 F CA 1.606 59.633 58.000 0.044 0.000 1.232 123 F CB -0.259 38.755 39.000 0.024 0.000 0.987 123 F HN 0.025 nan 8.300 nan 0.000 0.475 124 K N -0.038 120.510 120.400 0.246 0.000 2.148 124 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 124 K C 2.394 179.062 176.600 0.114 0.000 1.050 124 K CA 1.527 57.895 56.287 0.136 0.000 0.942 124 K CB -0.383 32.160 32.500 0.072 0.000 0.724 124 K HN 0.269 nan 8.250 nan 0.000 0.446 125 K N 1.495 121.959 120.400 0.105 0.000 2.062 125 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 125 K C 1.831 178.485 176.600 0.090 0.000 1.051 125 K CA 1.295 57.629 56.287 0.079 0.000 0.941 125 K CB -0.599 31.940 32.500 0.064 0.000 0.719 125 K HN 0.275 nan 8.250 nan 0.000 0.440 126 Q N -2.305 117.558 119.800 0.105 0.000 2.432 126 Q HA 0.070 4.410 4.340 -0.001 0.000 0.205 126 Q C 1.039 177.151 176.000 0.186 0.000 0.945 126 Q CA 0.642 56.502 55.803 0.096 0.000 0.924 126 Q CB 0.137 28.892 28.738 0.028 0.000 1.016 126 Q HN 0.711 nan 8.270 nan 0.000 0.503 127 Y N -0.239 120.100 120.300 0.065 0.000 2.888 127 Y HA 0.349 4.898 4.550 -0.001 0.000 0.125 127 Y C -0.623 175.301 175.900 0.040 0.000 0.880 127 Y CA -0.281 57.855 58.100 0.061 0.000 1.860 127 Y CB 0.668 39.187 38.460 0.098 0.000 1.224 127 Y HN -0.093 nan 8.280 nan 0.000 0.288 128 N N 0.860 119.517 118.700 -0.071 0.000 2.521 128 N HA 0.090 4.829 4.740 -0.001 0.000 0.269 128 N C -0.536 174.853 175.510 -0.202 0.000 1.079 128 N CA 0.403 53.315 53.050 -0.229 0.000 0.980 128 N CB 1.395 39.592 38.487 -0.484 0.000 1.667 128 N HN 0.481 nan 8.380 nan 0.000 0.498 129 D N 2.081 122.420 120.400 -0.102 0.000 2.149 129 D HA -0.157 4.482 4.640 -0.001 0.000 0.198 129 D C 1.156 177.399 176.300 -0.095 0.000 0.990 129 D CA 2.617 56.577 54.000 -0.067 0.000 0.839 129 D CB 0.124 40.902 40.800 -0.037 0.000 0.948 129 D HN 0.684 nan 8.370 nan 0.000 0.460 130 D N -0.607 119.717 120.400 -0.127 0.000 2.363 130 D HA -0.007 4.633 4.640 -0.001 0.000 0.220 130 D C 1.760 177.967 176.300 -0.156 0.000 0.994 130 D CA 0.505 54.435 54.000 -0.117 0.000 0.890 130 D CB -0.333 40.407 40.800 -0.100 0.000 0.906 130 D HN 0.044 nan 8.370 nan 0.000 0.530 131 K N -0.235 120.008 120.400 -0.260 0.000 2.374 131 K HA 0.192 4.511 4.320 -0.001 0.000 0.196 131 K C 0.021 176.520 176.600 -0.168 0.000 1.023 131 K CA -0.000 56.109 56.287 -0.296 0.000 1.103 131 K CB 1.072 33.122 32.500 -0.751 0.000 0.848 131 K HN 0.358 nan 8.250 nan 0.000 0.528 132 I N 2.158 122.651 120.570 -0.129 0.000 2.371 132 I HA 0.230 4.399 4.170 -0.001 0.000 0.282 132 I C -0.067 176.003 176.117 -0.079 0.000 1.031 132 I CA -0.990 60.250 61.300 -0.101 0.000 1.180 132 I CB 0.951 38.915 38.000 -0.060 0.000 1.336 132 I HN -0.306 nan 8.210 nan 0.000 0.467 133 K N 6.372 126.723 120.400 -0.082 0.000 2.095 133 K HA 0.740 5.059 4.320 -0.001 0.000 0.252 133 K C -0.116 176.460 176.600 -0.039 0.000 0.977 133 K CA -0.435 55.822 56.287 -0.050 0.000 0.900 133 K CB 1.918 34.390 32.500 -0.046 0.000 1.060 133 K HN 0.662 nan 8.250 nan 0.000 0.449 134 I N -3.084 117.494 120.570 0.014 0.000 3.264 134 I HA 0.799 4.969 4.170 -0.001 0.000 0.315 134 I C -0.033 176.139 176.117 0.092 0.000 1.154 134 I CA -1.176 60.176 61.300 0.086 0.000 0.962 134 I CB 2.109 40.215 38.000 0.175 0.000 1.265 134 I HN 0.521 nan 8.210 nan 0.000 0.463 135 G N 0.882 109.767 108.800 0.141 0.000 2.705 135 G HA2 0.412 4.371 3.960 -0.001 0.000 0.299 135 G HA3 0.412 4.371 3.960 -0.001 0.000 0.299 135 G C -1.294 173.668 174.900 0.103 0.000 1.315 135 G CA -0.902 44.241 45.100 0.072 0.000 1.045 135 G HN 0.734 nan 8.290 nan 0.000 0.517 136 K N 0.624 121.059 120.400 0.059 0.000 2.250 136 K HA 0.194 4.513 4.320 -0.001 0.000 0.285 136 K C -0.457 176.188 176.600 0.074 0.000 1.097 136 K CA -0.504 55.834 56.287 0.085 0.000 0.913 136 K CB 0.059 32.600 32.500 0.069 0.000 1.179 136 K HN 0.341 nan 8.250 nan 0.000 0.462 137 F N 3.153 123.062 119.950 -0.068 0.000 2.623 137 F HA 0.002 4.529 4.527 -0.001 0.000 0.383 137 F C 1.404 177.169 175.800 -0.058 0.000 1.077 137 F CA 1.924 59.828 58.000 -0.161 0.000 1.268 137 F CB 0.452 39.305 39.000 -0.244 0.000 1.053 137 F HN 0.908 nan 8.300 nan 0.000 0.571 138 G N 3.073 111.692 108.800 -0.302 0.000 2.212 138 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.266 138 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.266 138 G C -0.134 174.783 174.900 0.028 0.000 0.978 138 G CA 0.331 45.398 45.100 -0.054 0.000 0.632 138 G HN 0.713 nan 8.290 nan 0.000 0.537 139 N N -0.775 117.940 118.700 0.025 0.000 2.492 139 N HA 0.537 5.276 4.740 -0.001 0.000 0.289 139 N C -0.247 175.296 175.510 0.054 0.000 1.133 139 N CA -0.657 52.434 53.050 0.067 0.000 0.961 139 N CB 0.649 39.185 38.487 0.081 0.000 1.186 139 N HN 0.305 nan 8.380 nan 0.000 0.493 140 Y N 1.216 121.518 120.300 0.003 0.000 2.526 140 Y HA 0.230 4.779 4.550 -0.001 0.000 0.330 140 Y C -0.499 175.401 175.900 0.000 0.000 1.156 140 Y CA 0.295 58.393 58.100 -0.004 0.000 1.419 140 Y CB 0.263 38.725 38.460 0.003 0.000 1.250 140 Y HN 0.365 nan 8.280 nan 0.000 0.540 141 M N 6.036 125.161 119.600 -0.792 0.000 2.518 141 M HA 0.248 4.727 4.480 -0.001 0.000 0.300 141 M C -1.108 174.807 176.300 -0.642 0.000 1.175 141 M CA -0.775 54.239 55.300 -0.477 0.000 0.890 141 M CB 1.956 34.412 32.600 -0.241 0.000 1.710 141 M HN 0.621 nan 8.290 nan 0.000 0.453 142 N N 3.350 121.910 118.700 -0.234 0.000 2.444 142 N HA 0.517 5.256 4.740 -0.001 0.000 0.262 142 N C -1.837 173.642 175.510 -0.052 0.000 0.974 142 N CA -0.170 52.821 53.050 -0.099 0.000 0.933 142 N CB 0.963 39.486 38.487 0.059 0.000 1.137 142 N HN 0.641 nan 8.380 nan 0.000 0.498 143 I N 2.280 122.826 120.570 -0.040 0.000 2.390 143 I HA 0.203 4.372 4.170 -0.001 0.000 0.283 143 I C -0.640 175.487 176.117 0.017 0.000 1.016 143 I CA -0.891 60.406 61.300 -0.005 0.000 1.151 143 I CB 1.363 39.372 38.000 0.015 0.000 1.293 143 I HN 0.160 nan 8.210 nan 0.000 0.458 144 D N 6.584 126.993 120.400 0.014 0.000 2.339 144 D HA 0.251 4.891 4.640 -0.001 0.000 0.256 144 D C -0.235 176.077 176.300 0.020 0.000 1.214 144 D CA 0.152 54.163 54.000 0.018 0.000 0.877 144 D CB 1.974 42.782 40.800 0.014 0.000 1.111 144 D HN 0.087 nan 8.370 nan 0.000 0.478 145 V N 2.682 122.615 119.914 0.031 0.000 2.448 145 V HA 0.240 4.359 4.120 -0.001 0.000 0.295 145 V C 0.465 176.576 176.094 0.028 0.000 1.025 145 V CA -0.707 61.615 62.300 0.036 0.000 0.859 145 V CB 2.044 33.911 31.823 0.073 0.000 0.988 145 V HN 0.421 nan 8.190 nan 0.000 0.431 146 T N 4.899 119.464 114.554 0.019 0.000 2.997 146 T HA 0.217 4.566 4.350 -0.001 0.000 0.311 146 T C 0.338 175.051 174.700 0.021 0.000 1.079 146 T CA -0.251 61.858 62.100 0.016 0.000 0.982 146 T CB -0.599 68.273 68.868 0.007 0.000 1.032 146 T HN 0.567 nan 8.240 nan 0.000 0.581 147 N N 3.370 122.084 118.700 0.024 0.000 2.468 147 N HA 0.013 4.753 4.740 -0.001 0.000 0.265 147 N C -0.417 175.102 175.510 0.015 0.000 1.199 147 N CA 0.064 53.129 53.050 0.024 0.000 0.928 147 N CB 0.867 39.368 38.487 0.024 0.000 1.059 147 N HN 0.522 nan 8.380 nan 0.000 0.467 148 D N 1.686 122.093 120.400 0.011 0.000 2.493 148 D HA 0.410 5.050 4.640 -0.001 0.000 0.235 148 D C 0.807 177.096 176.300 -0.018 0.000 1.117 148 D CA -0.266 53.739 54.000 0.008 0.000 0.930 148 D CB -0.086 40.737 40.800 0.038 0.000 1.010 148 D HN 0.763 nan 8.370 nan 0.000 0.514 149 G N 4.016 112.809 108.800 -0.012 0.000 3.532 149 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.196 149 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.196 149 G C -1.844 173.056 174.900 -0.000 0.000 2.074 149 G CA -0.243 44.847 45.100 -0.017 0.000 1.323 149 G HN 0.554 nan 8.290 nan 0.000 0.439 150 P HA 0.723 nan 4.420 nan 0.000 0.279 150 P C -1.005 176.305 177.300 0.016 0.000 1.276 150 P CA -0.574 62.529 63.100 0.006 0.000 0.801 150 P CB 1.647 33.354 31.700 0.012 0.000 1.127 151 V N 0.133 120.052 119.914 0.009 0.000 2.447 151 V HA 0.323 4.442 4.120 -0.001 0.000 0.292 151 V C -0.560 175.549 176.094 0.026 0.000 1.021 151 V CA -0.369 61.954 62.300 0.039 0.000 0.850 151 V CB 1.534 33.374 31.823 0.029 0.000 1.005 151 V HN 0.617 nan 8.190 nan 0.000 0.426 152 T N 6.340 120.915 114.554 0.035 0.000 2.786 152 T HA 0.638 4.987 4.350 -0.001 0.000 0.283 152 T C -0.409 174.313 174.700 0.036 0.000 0.992 152 T CA -0.336 61.788 62.100 0.039 0.000 0.954 152 T CB 1.140 70.027 68.868 0.032 0.000 0.934 152 T HN 0.271 nan 8.240 nan 0.000 0.440 153 I N 3.171 123.769 120.570 0.047 0.000 2.493 153 I HA 0.456 4.626 4.170 -0.001 0.000 0.298 153 I C -0.740 175.446 176.117 0.114 0.000 0.998 153 I CA -1.149 60.177 61.300 0.044 0.000 1.137 153 I CB 1.817 39.815 38.000 -0.004 0.000 1.310 153 I HN 0.676 nan 8.210 nan 0.000 0.445 154 Y N 6.055 126.346 120.300 -0.015 0.000 2.425 154 Y HA 0.689 5.238 4.550 -0.001 0.000 0.344 154 Y C -1.083 174.820 175.900 0.006 0.000 0.969 154 Y CA -0.692 57.406 58.100 -0.005 0.000 1.052 154 Y CB 1.647 40.095 38.460 -0.020 0.000 1.215 154 Y HN 0.402 nan 8.280 nan 0.000 0.451 155 I N 5.655 125.790 120.570 -0.724 0.000 2.534 155 I HA 0.256 4.426 4.170 -0.001 0.000 0.288 155 I C -1.569 174.136 176.117 -0.687 0.000 1.077 155 I CA -0.769 60.251 61.300 -0.467 0.000 1.051 155 I CB 1.995 39.908 38.000 -0.145 0.000 1.234 155 I HN 0.545 nan 8.210 nan 0.000 0.425 156 D N 3.881 124.055 120.400 -0.377 0.000 2.440 156 D HA 0.187 4.826 4.640 -0.001 0.000 0.239 156 D C 1.100 177.294 176.300 -0.178 0.000 1.084 156 D CA -0.321 53.548 54.000 -0.218 0.000 0.843 156 D CB 1.815 42.631 40.800 0.027 0.000 1.097 156 D HN 0.681 nan 8.370 nan 0.000 0.531 157 T N 0.790 115.186 114.554 -0.264 0.000 2.929 157 T HA -0.165 4.185 4.350 -0.001 0.000 0.271 157 T C 1.181 175.703 174.700 -0.296 0.000 1.085 157 T CA 0.921 62.801 62.100 -0.366 0.000 1.125 157 T CB -0.241 68.415 68.868 -0.352 0.000 0.874 157 T HN 0.401 nan 8.240 nan 0.000 0.494 158 H N 1.146 120.157 119.070 -0.099 0.000 2.572 158 H HA 0.235 4.791 4.556 -0.001 0.000 0.278 158 H C 0.638 175.924 175.328 -0.070 0.000 1.050 158 H CA 0.060 56.050 56.048 -0.096 0.000 1.168 158 H CB -0.096 29.605 29.762 -0.100 0.000 1.316 158 H HN 0.473 nan 8.280 nan 0.000 0.610 159 D N -0.331 120.065 120.400 -0.006 0.000 2.417 159 D HA 0.150 4.789 4.640 -0.001 0.000 0.207 159 D C 1.304 177.570 176.300 -0.056 0.000 1.075 159 D CA 0.258 54.253 54.000 -0.009 0.000 0.851 159 D CB 0.683 41.488 40.800 0.008 0.000 0.976 159 D HN 0.281 nan 8.370 nan 0.000 0.505 160 I N 0.000 120.491 120.570 -0.132 0.000 2.984 160 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 160 I CA 0.000 61.208 61.300 -0.153 0.000 1.566 160 I CB 0.000 37.831 38.000 -0.281 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494