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 3knp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKEXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK 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 0.000 176.399 176.300 0.164 0.000 1.140 1 M CA 0.000 55.526 55.300 0.377 0.000 0.988 1 M CB 0.000 32.784 32.600 0.307 0.000 1.302 2 R N 0.742 121.238 120.500 -0.007 0.000 2.621 2 R HA 0.967 5.307 4.340 0.001 0.000 0.292 2 R C -1.499 174.753 176.300 -0.080 0.000 0.969 2 R CA -0.574 55.427 56.100 -0.164 0.000 0.887 2 R CB 2.225 32.317 30.300 -0.347 0.000 1.180 2 R HN 1.697 nan 8.270 nan 0.000 0.450 3 V N 3.660 123.493 119.914 -0.136 0.000 2.733 3 V HA 0.563 4.683 4.120 0.001 0.000 0.306 3 V C -1.509 174.598 176.094 0.021 0.000 1.084 3 V CA -0.631 61.666 62.300 -0.004 0.000 0.905 3 V CB 2.379 34.215 31.823 0.021 0.000 1.010 3 V HN 0.463 nan 8.190 nan 0.000 0.424 4 V N 7.548 127.571 119.914 0.181 0.000 2.313 4 V HA 0.459 4.579 4.120 0.001 0.000 0.278 4 V C -0.025 176.200 176.094 0.217 0.000 1.017 4 V CA -0.266 62.187 62.300 0.255 0.000 0.823 4 V CB 1.629 33.663 31.823 0.352 0.000 1.010 4 V HN 0.725 nan 8.190 nan 0.000 0.443 5 I N 4.820 125.459 120.570 0.115 0.000 2.331 5 I HA 0.471 4.642 4.170 0.001 0.000 0.292 5 I C 0.128 176.275 176.117 0.051 0.000 0.998 5 I CA -0.747 60.581 61.300 0.047 0.000 1.267 5 I CB 1.030 39.041 38.000 0.019 0.000 1.386 5 I HN 0.732 nan 8.210 nan 0.000 0.476 6 Q N 3.099 122.912 119.800 0.021 0.000 2.340 6 Q HA 0.482 4.823 4.340 0.001 0.000 0.268 6 Q C -0.231 175.747 176.000 -0.037 0.000 1.031 6 Q CA -0.813 55.003 55.803 0.022 0.000 0.804 6 Q CB 2.737 31.528 28.738 0.089 0.000 1.286 6 Q HN 0.670 nan 8.270 nan 0.000 0.448 7 R N 1.764 122.211 120.500 -0.088 0.000 2.438 7 R HA 0.418 4.759 4.340 0.001 0.000 0.287 7 R C -0.793 175.479 176.300 -0.047 0.000 1.077 7 R CA -0.103 55.898 56.100 -0.165 0.000 1.034 7 R CB 0.470 30.571 30.300 -0.332 0.000 0.993 7 R HN 0.474 nan 8.270 nan 0.000 0.459 8 V N 0.737 120.663 119.914 0.019 0.000 3.048 8 V HA 0.358 4.479 4.120 0.001 0.000 0.303 8 V C -0.345 175.753 176.094 0.007 0.000 1.214 8 V CA -0.985 61.324 62.300 0.016 0.000 0.984 8 V CB 2.312 34.137 31.823 0.003 0.000 1.054 8 V HN 0.850 nan 8.190 nan 0.000 0.430 9 K N 1.707 122.098 120.400 -0.015 0.000 2.358 9 K HA 0.539 4.860 4.320 0.001 0.000 0.197 9 K C 0.539 177.105 176.600 -0.057 0.000 1.025 9 K CA 0.718 56.972 56.287 -0.054 0.000 1.104 9 K CB 1.217 33.698 32.500 -0.031 0.000 0.855 9 K HN 1.146 nan 8.250 nan 0.000 0.531 10 G N 0.570 109.348 108.800 -0.036 0.000 2.750 10 G HA2 0.581 4.542 3.960 0.001 0.000 0.298 10 G HA3 0.581 4.542 3.960 0.001 0.000 0.298 10 G C -1.889 173.000 174.900 -0.019 0.000 1.412 10 G CA -0.504 44.578 45.100 -0.029 0.000 1.078 10 G HN 0.066 nan 8.290 nan 0.000 0.573 11 A N 0.532 123.340 122.820 -0.021 0.000 2.488 11 A HA 0.832 5.153 4.320 0.001 0.000 0.298 11 A C -1.091 176.484 177.584 -0.014 0.000 1.044 11 A CA -0.594 51.434 52.037 -0.016 0.000 0.693 11 A CB 1.737 20.719 19.000 -0.029 0.000 1.272 11 A HN 1.598 nan 8.150 nan 0.000 0.402 12 I N 3.251 123.817 120.570 -0.006 0.000 2.560 12 I HA 0.311 4.482 4.170 0.001 0.000 0.278 12 I C -0.363 175.752 176.117 -0.003 0.000 1.089 12 I CA -0.322 60.975 61.300 -0.004 0.000 1.086 12 I CB 0.741 38.740 38.000 -0.000 0.000 1.202 12 I HN 0.822 nan 8.210 nan 0.000 0.471 13 L N 4.132 125.351 121.223 -0.006 0.000 2.380 13 L HA 0.591 4.932 4.340 0.001 0.000 0.273 13 L C 0.218 177.086 176.870 -0.005 0.000 1.138 13 L CA 0.577 55.412 54.840 -0.009 0.000 0.832 13 L CB 1.159 43.215 42.059 -0.006 0.000 1.124 13 L HN 0.743 nan 8.230 nan 0.000 0.454 14 S N 3.999 119.691 115.700 -0.013 0.000 2.677 14 S HA 0.471 4.942 4.470 0.001 0.000 0.283 14 S C -0.559 174.047 174.600 0.010 0.000 1.159 14 S CA -0.755 57.449 58.200 0.006 0.000 1.001 14 S CB 1.677 64.889 63.200 0.019 0.000 1.032 14 S HN 0.530 nan 8.310 nan 0.000 0.487 15 V N 1.209 121.143 119.914 0.033 0.000 3.211 15 V HA 0.653 4.774 4.120 0.001 0.000 0.319 15 V C -0.059 176.090 176.094 0.091 0.000 1.096 15 V CA -1.293 61.044 62.300 0.061 0.000 1.029 15 V CB 0.747 32.602 31.823 0.052 0.000 1.137 15 V HN 0.786 nan 8.190 nan 0.000 0.453 16 R N 0.642 121.214 120.500 0.121 0.000 2.357 16 R HA 0.536 4.876 4.340 0.001 0.000 0.296 16 R C 0.238 176.574 176.300 0.061 0.000 1.052 16 R CA -0.140 56.017 56.100 0.096 0.000 0.988 16 R CB 0.855 31.213 30.300 0.096 0.000 1.025 16 R HN 0.956 nan 8.270 nan 0.000 0.469 17 K N 2.260 122.688 120.400 0.046 0.000 2.412 17 K HA 0.207 4.528 4.320 0.001 0.000 0.284 17 K C 0.643 177.260 176.600 0.029 0.000 1.046 17 K CA 0.473 56.781 56.287 0.035 0.000 0.999 17 K CB -0.303 nan 32.500 nan 0.000 0.941 17 K HN 0.743 nan 8.250 nan 0.000 0.474 28 E N 2.386 122.611 120.200 0.042 0.000 2.280 28 E HA 0.685 5.035 4.350 0.001 0.000 0.261 28 E C -0.623 175.994 176.600 0.028 0.000 1.088 28 E CA -0.948 55.471 56.400 0.031 0.000 0.915 28 E CB 2.387 32.104 29.700 0.028 0.000 1.141 28 E HN 0.437 nan 8.360 nan 0.000 0.433 29 I N 1.276 121.859 120.570 0.021 0.000 2.392 29 I HA 0.120 4.290 4.170 0.001 0.000 0.295 29 I C 1.043 177.169 176.117 0.016 0.000 0.985 29 I CA -0.446 60.863 61.300 0.016 0.000 1.221 29 I CB 0.598 38.604 38.000 0.011 0.000 1.366 29 I HN 0.698 nan 8.210 nan 0.000 0.467 30 I N -0.093 120.486 120.570 0.015 0.000 4.607 30 I HA 0.513 4.684 4.170 0.001 0.000 0.324 30 I C 0.542 176.666 176.117 0.013 0.000 1.279 30 I CA 0.266 61.576 61.300 0.017 0.000 1.286 30 I CB 0.091 38.106 38.000 0.025 0.000 1.265 30 I HN 0.695 nan 8.210 nan 0.000 0.446 31 S N 0.801 116.506 115.700 0.008 0.000 2.566 31 S HA 0.638 5.109 4.470 0.001 0.000 0.273 31 S C -1.035 173.562 174.600 -0.005 0.000 1.157 31 S CA 0.029 58.230 58.200 0.002 0.000 0.938 31 S CB 1.393 64.597 63.200 0.006 0.000 1.087 31 S HN 0.902 nan 8.310 nan 0.000 0.474 32 E N 1.765 121.959 120.200 -0.010 0.000 2.408 32 E HA 0.821 5.172 4.350 0.001 0.000 0.275 32 E C -0.613 175.975 176.600 -0.020 0.000 0.935 32 E CA -1.071 55.321 56.400 -0.014 0.000 0.775 32 E CB 1.712 31.406 29.700 -0.010 0.000 1.277 32 E HN 0.651 nan 8.360 nan 0.000 0.455 33 I N -2.206 118.349 120.570 -0.025 0.000 3.279 33 I HA 0.659 4.830 4.170 0.001 0.000 0.315 33 I C -0.526 175.569 176.117 -0.036 0.000 1.187 33 I CA -0.896 60.386 61.300 -0.029 0.000 0.953 33 I CB 1.063 39.044 38.000 -0.031 0.000 1.279 33 I HN 0.817 nan 8.210 nan 0.000 0.465 34 K N 0.155 120.526 120.400 -0.048 0.000 2.522 34 K HA 0.476 4.797 4.320 0.001 0.000 0.258 34 K C -0.305 176.210 176.600 -0.141 0.000 0.981 34 K CA -0.744 55.498 56.287 -0.074 0.000 1.491 34 K CB -0.041 32.422 32.500 -0.062 0.000 2.722 34 K HN 0.688 nan 8.250 nan 0.000 0.934 35 N N 0.521 119.059 118.700 -0.270 0.000 2.411 35 N HA 0.215 4.955 4.740 0.001 0.000 0.265 35 N C -0.095 175.053 175.510 -0.604 0.000 1.266 35 N CA 0.738 53.458 53.050 -0.550 0.000 0.889 35 N CB 0.859 38.717 38.487 -1.049 0.000 1.069 35 N HN 0.705 nan 8.380 nan 0.000 0.476 36 G N 0.625 109.303 108.800 -0.203 0.000 2.435 36 G HA2 0.368 4.328 3.960 0.001 0.000 0.228 36 G HA3 0.368 4.328 3.960 0.001 0.000 0.228 36 G C -1.828 173.234 174.900 0.270 0.000 1.198 36 G CA -0.714 44.453 45.100 0.112 0.000 0.948 36 G HN 0.368 nan 8.290 nan 0.000 0.487 37 L N 0.460 121.798 121.223 0.192 0.000 2.408 37 L HA 0.679 5.019 4.340 0.001 0.000 0.268 37 L C -0.648 176.203 176.870 -0.032 0.000 0.986 37 L CA -1.053 53.840 54.840 0.088 0.000 0.820 37 L CB 2.210 44.340 42.059 0.117 0.000 1.303 37 L HN 0.478 nan 8.230 nan 0.000 0.411 38 I N 1.767 122.271 120.570 -0.111 0.000 2.336 38 I HA 0.411 4.581 4.170 0.001 0.000 0.292 38 I C -0.330 175.555 176.117 -0.387 0.000 0.991 38 I CA -0.472 60.660 61.300 -0.280 0.000 1.227 38 I CB 0.888 38.702 38.000 -0.310 0.000 1.366 38 I HN 0.760 nan 8.210 nan 0.000 0.466 39 C N 7.899 126.956 119.300 -0.405 0.000 2.298 39 C HA 0.591 5.051 4.460 0.001 0.000 0.323 39 C C -0.399 174.378 174.990 -0.354 0.000 1.284 39 C CA -0.742 58.110 59.018 -0.277 0.000 1.577 39 C CB -0.277 27.411 27.740 -0.087 0.000 2.249 39 C HN 0.742 nan 8.230 nan 0.000 0.497 40 F N 4.034 124.010 119.950 0.044 0.000 2.334 40 F HA 0.489 5.017 4.527 0.001 0.000 0.367 40 F C 0.090 175.919 175.800 0.048 0.000 1.115 40 F CA -0.641 57.380 58.000 0.035 0.000 1.116 40 F CB 0.663 39.668 39.000 0.007 0.000 1.230 40 F HN 0.341 nan 8.300 nan 0.000 0.484 41 L N 3.732 125.094 121.223 0.231 0.000 2.287 41 L HA 0.815 5.156 4.340 0.001 0.000 0.287 41 L C -0.072 176.923 176.870 0.207 0.000 1.022 41 L CA -0.189 54.779 54.840 0.213 0.000 0.814 41 L CB 1.194 43.420 42.059 0.279 0.000 1.217 41 L HN 0.551 nan 8.230 nan 0.000 0.420 42 G N 5.227 114.115 108.800 0.147 0.000 2.478 42 G HA2 0.587 4.547 3.960 0.001 0.000 0.317 42 G HA3 0.587 4.547 3.960 0.001 0.000 0.317 42 G C -0.814 174.288 174.900 0.336 0.000 1.259 42 G CA -0.372 44.825 45.100 0.163 0.000 0.933 42 G HN 0.465 nan 8.290 nan 0.000 0.478 43 I N 2.246 123.113 120.570 0.495 0.000 2.612 43 I HA 0.374 4.544 4.170 0.001 0.000 0.295 43 I C 0.392 176.921 176.117 0.686 0.000 1.011 43 I CA -1.107 60.538 61.300 0.576 0.000 1.326 43 I CB 1.276 39.593 38.000 0.529 0.000 1.427 43 I HN 0.694 nan 8.210 nan 0.000 0.537 44 H N 2.784 122.096 119.070 0.404 0.000 2.533 44 H HA 0.332 4.888 4.556 0.001 0.000 0.343 44 H C 1.082 176.364 175.328 -0.077 0.000 1.160 44 H CA -0.554 55.515 56.048 0.036 0.000 1.218 44 H CB 1.496 31.295 29.762 0.063 0.000 1.566 44 H HN 0.711 nan 8.280 nan 0.000 0.522 45 K N 2.058 122.393 120.400 -0.109 0.000 2.144 45 K HA -0.180 4.141 4.320 0.001 0.000 0.209 45 K C -0.005 176.656 176.600 0.102 0.000 1.047 45 K CA 2.051 58.346 56.287 0.013 0.000 0.927 45 K CB 0.092 32.542 32.500 -0.082 0.000 0.716 45 K HN 0.641 nan 8.250 nan 0.000 0.454 46 N N 0.785 119.615 118.700 0.217 0.000 2.610 46 N HA 0.053 4.793 4.740 0.001 0.000 0.307 46 N C -1.456 174.018 175.510 -0.059 0.000 1.813 46 N CA -0.339 52.716 53.050 0.009 0.000 0.901 46 N CB 0.574 39.055 38.487 -0.010 0.000 1.354 46 N HN -0.034 nan 8.380 nan 0.000 0.491 47 D N 2.234 122.590 120.400 -0.074 0.000 2.344 47 D HA 0.068 4.708 4.640 0.001 0.000 0.253 47 D C 1.174 177.417 176.300 -0.095 0.000 1.255 47 D CA 0.291 54.263 54.000 -0.048 0.000 0.894 47 D CB 1.209 42.048 40.800 0.066 0.000 1.067 47 D HN 0.335 nan 8.370 nan 0.000 0.492 48 T N -0.363 114.224 114.554 0.055 0.000 2.905 48 T HA -0.112 4.239 4.350 0.001 0.000 0.400 48 T C 1.368 176.350 174.700 0.469 0.000 1.098 48 T CA -0.351 61.849 62.100 0.166 0.000 1.095 48 T CB 0.607 69.561 68.868 0.143 0.000 1.281 48 T HN 0.590 nan 8.240 nan 0.000 0.515 49 W N 0.170 121.616 121.300 0.243 0.000 2.704 49 W HA 0.071 4.732 4.660 0.002 0.000 0.266 49 W C 2.126 178.744 176.519 0.166 0.000 1.266 49 W CA 0.287 57.800 57.345 0.280 0.000 1.377 49 W CB 0.067 29.629 29.460 0.170 0.000 1.082 49 W HN 0.811 nan 8.180 nan 0.000 0.608 50 E N 1.032 121.292 120.200 0.102 0.000 2.070 50 E HA -0.281 4.070 4.350 0.001 0.000 0.197 50 E C 1.373 177.924 176.600 -0.082 0.000 1.004 50 E CA 2.213 58.581 56.400 -0.053 0.000 0.805 50 E CB -0.229 29.481 29.700 0.018 0.000 0.744 50 E HN 0.213 nan 8.360 nan 0.000 0.451 51 D N 0.173 120.597 120.400 0.041 0.000 2.137 51 D HA -0.239 4.402 4.640 0.001 0.000 0.189 51 D C 1.843 178.142 176.300 -0.003 0.000 0.998 51 D CA 1.959 56.007 54.000 0.081 0.000 0.839 51 D CB -0.311 40.602 40.800 0.188 0.000 0.962 51 D HN 0.245 nan 8.370 nan 0.000 0.446 52 A N 0.182 122.961 122.820 -0.068 0.000 1.971 52 A HA -0.245 4.076 4.320 0.001 0.000 0.222 52 A C 2.239 179.498 177.584 -0.542 0.000 1.182 52 A CA 1.413 53.216 52.037 -0.389 0.000 0.649 52 A CB -0.889 17.582 19.000 -0.882 0.000 0.818 52 A HN 0.267 nan 8.150 nan 0.000 0.458 53 L N -2.765 118.111 121.223 -0.578 0.000 1.988 53 L HA -0.173 4.167 4.340 0.001 0.000 0.207 53 L C 2.560 179.276 176.870 -0.256 0.000 1.071 53 L CA 1.902 56.463 54.840 -0.466 0.000 0.744 53 L CB -0.896 40.923 42.059 -0.401 0.000 0.893 53 L HN 0.542 nan 8.230 nan 0.000 0.433 54 Y N 0.931 121.092 120.300 -0.232 0.000 2.102 54 Y HA -0.364 4.187 4.550 0.001 0.000 0.280 54 Y C 2.625 178.432 175.900 -0.154 0.000 1.178 54 Y CA 2.041 60.048 58.100 -0.155 0.000 1.146 54 Y CB -0.500 37.897 38.460 -0.104 0.000 0.968 54 Y HN -0.091 nan 8.280 nan 0.000 0.504 55 I N -0.793 119.708 120.570 -0.116 0.000 2.058 55 I HA -0.354 3.816 4.170 0.001 0.000 0.235 55 I C 2.507 178.456 176.117 -0.280 0.000 1.053 55 I CA 1.540 62.742 61.300 -0.165 0.000 1.313 55 I CB -1.651 36.311 38.000 -0.063 0.000 1.039 55 I HN 0.330 nan 8.210 nan 0.000 0.396 56 I N 0.387 120.696 120.570 -0.434 0.000 2.502 56 I HA -0.253 3.918 4.170 0.001 0.000 0.258 56 I C 2.600 178.486 176.117 -0.386 0.000 1.172 56 I CA 1.823 62.722 61.300 -0.668 0.000 1.430 56 I CB -2.020 35.372 38.000 -1.012 0.000 1.086 56 I HN 0.440 nan 8.210 nan 0.000 0.440 57 R N 0.961 121.252 120.500 -0.349 0.000 2.064 57 R HA -0.164 4.176 4.340 0.001 0.000 0.228 57 R C 2.491 178.630 176.300 -0.268 0.000 1.144 57 R CA 1.505 57.430 56.100 -0.292 0.000 0.932 57 R CB -0.255 29.857 30.300 -0.313 0.000 0.833 57 R HN 0.298 nan 8.270 nan 0.000 0.429 58 K N 0.484 120.660 120.400 -0.374 0.000 2.026 58 K HA -0.121 4.200 4.320 0.001 0.000 0.208 58 K C 2.304 178.829 176.600 -0.125 0.000 1.048 58 K CA 1.390 57.510 56.287 -0.279 0.000 0.929 58 K CB -0.967 31.309 32.500 -0.373 0.000 0.713 58 K HN 0.308 nan 8.250 nan 0.000 0.439 59 C N 1.249 120.504 119.300 -0.075 0.000 2.376 59 C HA -0.120 4.341 4.460 0.001 0.000 0.275 59 C C 2.699 177.734 174.990 0.075 0.000 1.200 59 C CA 0.720 59.772 59.018 0.056 0.000 1.756 59 C CB -0.932 26.945 27.740 0.228 0.000 2.050 59 C HN 0.389 nan 8.230 nan 0.000 0.460 60 L N 0.690 121.946 121.223 0.055 0.000 2.610 60 L HA 0.016 4.356 4.340 0.001 0.000 0.232 60 L C 1.432 178.266 176.870 -0.060 0.000 1.149 60 L CA 0.841 55.683 54.840 0.005 0.000 0.872 60 L CB -0.364 41.693 42.059 -0.004 0.000 0.992 60 L HN 0.538 nan 8.230 nan 0.000 0.447 61 N N -1.326 117.345 118.700 -0.048 0.000 2.129 61 N HA 0.186 4.927 4.740 0.001 0.000 0.222 61 N C 0.320 175.828 175.510 -0.003 0.000 1.303 61 N CA -0.124 52.900 53.050 -0.043 0.000 0.897 61 N CB 1.176 39.620 38.487 -0.072 0.000 1.093 61 N HN 0.144 nan 8.380 nan 0.000 0.501 62 L N 2.196 123.423 121.223 0.008 0.000 2.490 62 L HA 0.105 4.445 4.340 0.001 0.000 0.274 62 L C 0.385 177.322 176.870 0.111 0.000 1.201 62 L CA 0.289 55.149 54.840 0.034 0.000 0.869 62 L CB 0.446 42.512 42.059 0.012 0.000 1.123 62 L HN -0.171 nan 8.230 nan 0.000 0.484 63 R N 5.474 126.052 120.500 0.130 0.000 2.565 63 R HA 0.249 4.590 4.340 0.001 0.000 0.286 63 R C 0.128 176.583 176.300 0.259 0.000 1.256 63 R CA -0.159 56.066 56.100 0.209 0.000 1.238 63 R CB 0.228 30.633 30.300 0.174 0.000 1.153 63 R HN 0.607 nan 8.270 nan 0.000 0.553 64 L N 1.020 122.352 121.223 0.180 0.000 2.700 64 L HA 0.309 4.649 4.340 0.001 0.000 0.234 64 L C 0.121 176.785 176.870 -0.343 0.000 1.156 64 L CA -0.167 54.666 54.840 -0.012 0.000 0.946 64 L CB -0.003 41.872 42.059 -0.307 0.000 1.216 64 L HN 0.452 nan 8.230 nan 0.000 0.493 65 W N 0.267 121.584 121.300 0.029 0.000 2.736 65 W HA 0.343 5.004 4.660 0.001 0.000 0.355 65 W C -0.079 176.361 176.519 -0.131 0.000 1.102 65 W CA -0.688 56.622 57.345 -0.058 0.000 1.164 65 W CB 1.526 31.000 29.460 0.024 0.000 1.422 65 W HN -0.106 nan 8.180 nan 0.000 0.572 66 N N 1.355 120.119 118.700 0.107 0.000 2.493 66 N HA 0.123 4.864 4.740 0.001 0.000 0.275 66 N C -0.569 174.973 175.510 0.053 0.000 1.186 66 N CA -0.005 53.037 53.050 -0.013 0.000 0.978 66 N CB 0.616 39.067 38.487 -0.061 0.000 1.184 66 N HN 0.307 nan 8.380 nan 0.000 0.487 67 N N 1.125 119.834 118.700 0.015 0.000 2.707 67 N HA 0.109 4.850 4.740 0.001 0.000 0.249 67 N C -1.065 174.447 175.510 0.003 0.000 1.299 67 N CA -0.269 52.790 53.050 0.016 0.000 0.769 67 N CB 0.221 38.720 38.487 0.021 0.000 1.236 67 N HN 0.395 nan 8.380 nan 0.000 0.524 68 D N 0.887 121.287 120.400 0.001 0.000 4.555 68 D HA -0.307 4.333 4.640 0.001 0.000 0.183 68 D C 0.711 177.007 176.300 -0.007 0.000 0.666 68 D CA 1.750 55.748 54.000 -0.003 0.000 1.462 68 D CB -0.795 40.004 40.800 -0.001 0.000 0.915 68 D HN 0.557 nan 8.370 nan 0.000 0.477 69 N N 1.737 120.435 118.700 -0.004 0.000 2.387 69 N HA -0.003 4.738 4.740 0.001 0.000 0.176 69 N C -0.342 175.165 175.510 -0.005 0.000 1.022 69 N CA 1.278 54.326 53.050 -0.004 0.000 0.883 69 N CB 0.216 38.705 38.487 0.003 0.000 1.019 69 N HN 0.545 nan 8.380 nan 0.000 0.435 70 K N 0.584 120.985 120.400 0.001 0.000 2.218 70 K HA 0.244 4.565 4.320 0.001 0.000 0.276 70 K C -0.511 176.078 176.600 -0.019 0.000 1.022 70 K CA -0.404 55.889 56.287 0.009 0.000 0.946 70 K CB 0.665 33.182 32.500 0.028 0.000 1.000 70 K HN 0.017 nan 8.250 nan 0.000 0.468 71 T N -0.917 113.630 114.554 -0.012 0.000 2.907 71 T HA 0.253 4.603 4.350 0.001 0.000 0.284 71 T C -0.589 174.121 174.700 0.016 0.000 1.004 71 T CA -0.887 61.123 62.100 -0.150 0.000 1.063 71 T CB -0.006 68.755 68.868 -0.177 0.000 0.992 71 T HN 0.820 nan 8.240 nan 0.000 0.483 72 W N 0.437 121.753 121.300 0.027 0.000 6.111 72 W HA -0.174 4.486 4.660 0.001 0.000 0.409 72 W C 0.395 176.940 176.519 0.042 0.000 1.586 72 W CA 0.579 57.937 57.345 0.022 0.000 1.027 72 W CB -2.086 27.374 29.460 -0.000 0.000 2.784 72 W HN 0.946 nan 8.180 nan 0.000 1.485 73 D N 0.394 120.895 120.400 0.169 0.000 2.628 73 D HA 0.041 4.682 4.640 0.001 0.000 0.258 73 D C 1.191 177.574 176.300 0.138 0.000 1.165 73 D CA 0.832 54.912 54.000 0.134 0.000 0.991 73 D CB 0.274 41.123 40.800 0.082 0.000 1.104 73 D HN -0.211 nan 8.370 nan 0.000 0.438 74 K N 1.142 121.631 120.400 0.149 0.000 2.144 74 K HA 0.276 4.596 4.320 0.001 0.000 0.270 74 K C -0.029 176.728 176.600 0.260 0.000 1.005 74 K CA -0.390 55.977 56.287 0.133 0.000 0.932 74 K CB 1.299 33.825 32.500 0.043 0.000 1.021 74 K HN 0.361 nan 8.250 nan 0.000 0.462 75 N N -1.340 117.469 118.700 0.182 0.000 2.538 75 N HA 0.061 4.802 4.740 0.001 0.000 0.292 75 N C 0.913 176.547 175.510 0.206 0.000 1.262 75 N CA -0.703 52.512 53.050 0.275 0.000 0.976 75 N CB 0.271 38.832 38.487 0.123 0.000 1.161 75 N HN 0.125 nan 8.380 nan 0.000 0.598 76 V N -0.000 120.093 119.914 0.299 0.000 2.392 76 V HA -0.231 3.889 4.120 0.001 0.000 0.249 76 V C 1.826 177.831 176.094 -0.148 0.000 1.059 76 V CA 1.896 64.272 62.300 0.128 0.000 1.051 76 V CB -0.791 31.183 31.823 0.253 0.000 0.658 76 V HN 0.694 nan 8.190 nan 0.000 0.455 77 K N -0.522 119.746 120.400 -0.221 0.000 2.031 77 K HA -0.115 4.206 4.320 0.001 0.000 0.205 77 K C 1.876 178.359 176.600 -0.195 0.000 1.049 77 K CA 1.538 57.636 56.287 -0.315 0.000 0.939 77 K CB -0.414 31.826 32.500 -0.434 0.000 0.717 77 K HN 0.470 nan 8.250 nan 0.000 0.438 78 D N 1.390 121.681 120.400 -0.182 0.000 2.133 78 D HA -0.193 4.448 4.640 0.001 0.000 0.192 78 D C 1.741 177.875 176.300 -0.277 0.000 1.001 78 D CA 1.295 55.191 54.000 -0.173 0.000 0.844 78 D CB -0.239 40.489 40.800 -0.120 0.000 0.944 78 D HN 0.149 nan 8.370 nan 0.000 0.447 79 L N -0.164 120.767 121.223 -0.486 0.000 2.554 79 L HA 0.059 4.400 4.340 0.001 0.000 0.226 79 L C 0.484 176.869 176.870 -0.808 0.000 1.137 79 L CA -0.051 54.316 54.840 -0.788 0.000 0.863 79 L CB -0.304 40.907 42.059 -1.413 0.000 0.985 79 L HN 0.088 nan 8.230 nan 0.000 0.451 80 N N 0.309 118.728 118.700 -0.469 0.000 2.681 80 N HA -0.222 4.518 4.740 0.001 0.000 0.259 80 N C -1.035 174.398 175.510 -0.129 0.000 1.066 80 N CA 0.372 53.318 53.050 -0.173 0.000 0.717 80 N CB -0.556 37.863 38.487 -0.114 0.000 0.885 80 N HN 0.143 nan 8.380 nan 0.000 0.547 81 Y N 0.545 120.814 120.300 -0.050 0.000 2.654 81 Y HA 0.514 5.065 4.550 0.001 0.000 0.328 81 Y C 1.145 177.083 175.900 0.065 0.000 1.174 81 Y CA -0.754 57.308 58.100 -0.064 0.000 1.293 81 Y CB 0.627 38.963 38.460 -0.206 0.000 1.464 81 Y HN 0.154 nan 8.280 nan 0.000 0.559 82 E N -0.125 120.208 120.200 0.222 0.000 2.285 82 E HA 0.701 5.052 4.350 0.001 0.000 0.254 82 E C -1.651 175.014 176.600 0.108 0.000 1.011 82 E CA -0.685 55.794 56.400 0.133 0.000 0.873 82 E CB 1.290 31.015 29.700 0.041 0.000 1.229 82 E HN 0.197 nan 8.360 nan 0.000 0.422 83 L N 0.907 122.143 121.223 0.023 0.000 2.455 83 L HA 0.361 4.702 4.340 0.001 0.000 0.264 83 L C -1.575 175.225 176.870 -0.117 0.000 0.968 83 L CA -0.383 54.424 54.840 -0.054 0.000 0.827 83 L CB 1.741 43.720 42.059 -0.134 0.000 1.317 83 L HN 0.340 nan 8.230 nan 0.000 0.407 84 L N 4.289 125.434 121.223 -0.129 0.000 2.335 84 L HA 0.548 4.888 4.340 0.001 0.000 0.268 84 L C -0.548 176.229 176.870 -0.154 0.000 1.037 84 L CA -0.095 54.669 54.840 -0.126 0.000 0.895 84 L CB 0.778 42.769 42.059 -0.113 0.000 1.266 84 L HN 0.410 nan 8.230 nan 0.000 0.439 85 I N 4.605 125.094 120.570 -0.136 0.000 2.453 85 I HA 0.138 4.309 4.170 0.001 0.000 0.300 85 I C 0.368 176.556 176.117 0.117 0.000 1.159 85 I CA -0.394 60.872 61.300 -0.056 0.000 1.379 85 I CB -0.256 37.671 38.000 -0.122 0.000 1.460 85 I HN 0.319 nan 8.210 nan 0.000 0.601 86 V N 4.565 124.498 119.914 0.033 0.000 2.383 86 V HA 0.277 4.397 4.120 0.001 0.000 0.275 86 V C 0.816 177.005 176.094 0.159 0.000 1.036 86 V CA -0.313 62.045 62.300 0.096 0.000 0.889 86 V CB 1.708 33.558 31.823 0.045 0.000 0.985 86 V HN 0.844 nan 8.190 nan 0.000 0.459 87 S N 4.101 119.845 115.700 0.072 0.000 2.423 87 S HA 0.178 4.648 4.470 0.001 0.000 0.302 87 S C -0.107 174.552 174.600 0.098 0.000 1.143 87 S CA -0.345 57.875 58.200 0.033 0.000 1.080 87 S CB -0.011 63.067 63.200 -0.204 0.000 1.081 87 S HN 0.747 nan 8.310 nan 0.000 0.522 88 Q N 4.898 124.786 119.800 0.146 0.000 2.466 88 Q HA 0.346 4.687 4.340 0.001 0.000 0.242 88 Q C 0.278 176.282 176.000 0.006 0.000 1.046 88 Q CA -0.603 55.231 55.803 0.051 0.000 0.841 88 Q CB 0.172 28.942 28.738 0.052 0.000 1.193 88 Q HN 0.825 nan 8.270 nan 0.000 0.508 89 F N 1.244 121.155 119.950 -0.065 0.000 2.661 89 F HA 0.088 4.615 4.527 0.001 0.000 0.298 89 F C 1.438 177.147 175.800 -0.153 0.000 1.137 89 F CA 0.924 58.895 58.000 -0.050 0.000 1.454 89 F CB -0.366 38.578 39.000 -0.094 0.000 1.103 89 F HN 0.457 nan 8.300 nan 0.000 0.577 90 T N -1.471 112.419 114.554 -1.107 0.000 3.072 90 T HA 0.014 4.365 4.350 0.001 0.000 0.266 90 T C 1.712 176.226 174.700 -0.309 0.000 1.127 90 T CA 0.736 62.245 62.100 -0.984 0.000 1.107 90 T CB -0.848 67.482 68.868 -0.897 0.000 0.910 90 T HN 0.513 nan 8.240 nan 0.000 0.513 91 L N -0.704 120.375 121.223 -0.240 0.000 2.549 91 L HA 0.121 4.462 4.340 0.001 0.000 0.230 91 L C 1.124 177.889 176.870 -0.175 0.000 1.162 91 L CA 0.809 55.539 54.840 -0.183 0.000 0.834 91 L CB -0.446 41.483 42.059 -0.218 0.000 0.947 91 L HN 0.265 nan 8.230 nan 0.000 0.452 92 F N -0.445 119.575 119.950 0.118 0.000 2.639 92 F HA 0.268 4.796 4.527 0.001 0.000 0.302 92 F C 1.606 177.555 175.800 0.249 0.000 1.097 92 F CA -0.857 57.247 58.000 0.174 0.000 1.294 92 F CB -0.065 39.026 39.000 0.152 0.000 1.027 92 F HN -0.150 nan 8.300 nan 0.000 0.550 93 G N 1.512 110.584 108.800 0.452 0.000 2.389 93 G HA2 -0.065 3.895 3.960 0.001 0.000 0.287 93 G HA3 -0.065 3.895 3.960 0.001 0.000 0.287 93 G C 0.010 174.986 174.900 0.127 0.000 1.126 93 G CA -0.298 45.047 45.100 0.409 0.000 1.073 93 G HN 0.104 nan 8.290 nan 0.000 0.429 94 N N 1.978 120.695 118.700 0.030 0.000 2.408 94 N HA 0.099 4.840 4.740 0.001 0.000 0.257 94 N C 0.968 176.444 175.510 -0.057 0.000 1.064 94 N CA -0.003 53.053 53.050 0.009 0.000 0.952 94 N CB 1.058 39.555 38.487 0.016 0.000 1.093 94 N HN 0.442 nan 8.380 nan 0.000 0.490 95 T N 0.329 114.864 114.554 -0.032 0.000 3.248 95 T HA 0.223 4.574 4.350 0.001 0.000 0.271 95 T C 1.178 175.859 174.700 -0.032 0.000 1.005 95 T CA -0.360 61.712 62.100 -0.047 0.000 0.902 95 T CB 0.293 69.138 68.868 -0.038 0.000 1.102 95 T HN 0.344 nan 8.240 nan 0.000 0.548 96 K N 1.126 121.513 120.400 -0.022 0.000 1.965 96 K HA 0.001 4.322 4.320 0.001 0.000 0.220 96 K C 0.945 177.533 176.600 -0.020 0.000 1.046 96 K CA 1.131 57.410 56.287 -0.014 0.000 0.974 96 K CB -0.088 32.409 32.500 -0.005 0.000 0.738 96 K HN 0.195 nan 8.250 nan 0.000 0.444 97 K N 0.132 120.518 120.400 -0.023 0.000 2.098 97 K HA 0.246 4.567 4.320 0.001 0.000 0.261 97 K C -0.705 175.874 176.600 -0.036 0.000 0.987 97 K CA 0.461 56.734 56.287 -0.024 0.000 0.916 97 K CB 1.279 33.767 32.500 -0.019 0.000 1.039 97 K HN 0.433 nan 8.250 nan 0.000 0.455 98 G N 2.933 111.714 108.800 -0.032 0.000 3.293 98 G HA2 -0.250 3.711 3.960 0.001 0.000 0.683 98 G HA3 -0.250 3.711 3.960 0.001 0.000 0.683 98 G C 0.104 174.976 174.900 -0.046 0.000 1.352 98 G CA -0.013 45.064 45.100 -0.038 0.000 1.179 98 G HN 0.791 nan 8.290 nan 0.000 0.590 99 N N 0.300 118.977 118.700 -0.039 0.000 2.573 99 N HA -0.066 4.675 4.740 0.001 0.000 0.187 99 N C 1.210 176.687 175.510 -0.055 0.000 1.107 99 N CA 1.087 54.113 53.050 -0.040 0.000 0.918 99 N CB 0.102 38.572 38.487 -0.028 0.000 0.966 99 N HN 0.632 nan 8.380 nan 0.000 0.448 100 K N 2.897 123.256 120.400 -0.069 0.000 2.349 100 K HA 0.128 4.449 4.320 0.001 0.000 0.288 100 K C -2.380 174.113 176.600 -0.178 0.000 1.058 100 K CA -1.617 54.610 56.287 -0.100 0.000 0.953 100 K CB 0.700 33.147 32.500 -0.089 0.000 0.997 100 K HN -0.023 nan 8.250 nan 0.000 0.477 101 P HA 0.097 nan 4.420 nan 0.000 0.276 101 P C -1.062 175.713 177.300 -0.875 0.000 1.235 101 P CA -0.291 62.541 63.100 -0.447 0.000 0.772 101 P CB 1.103 32.608 31.700 -0.324 0.000 0.871 102 D N 2.490 122.458 120.400 -0.720 0.000 2.193 102 D HA 0.339 4.980 4.640 0.001 0.000 0.244 102 D C -1.156 174.728 176.300 -0.693 0.000 1.064 102 D CA -0.563 53.012 54.000 -0.708 0.000 0.845 102 D CB 0.299 40.896 40.800 -0.338 0.000 1.148 102 D HN 0.099 nan 8.370 nan 0.000 0.464 103 F N 2.993 122.784 119.950 -0.266 0.000 2.523 103 F HA 0.238 4.766 4.527 0.002 0.000 0.322 103 F C 0.439 176.165 175.800 -0.125 0.000 1.361 103 F CA -0.682 57.272 58.000 -0.076 0.000 1.151 103 F CB 0.477 39.563 39.000 0.144 0.000 1.391 103 F HN 0.411 nan 8.300 nan 0.000 0.566 104 H N 1.537 120.680 119.070 0.122 0.000 2.469 104 H HA 0.447 5.003 4.556 0.001 0.000 0.286 104 H C 0.838 176.121 175.328 -0.074 0.000 1.106 104 H CA 0.118 56.184 56.048 0.030 0.000 1.055 104 H CB 0.670 30.435 29.762 0.005 0.000 1.618 104 H HN 0.452 nan 8.280 nan 0.000 0.559 105 L N -0.657 120.522 121.223 -0.073 0.000 3.519 105 L HA 0.317 4.658 4.340 0.001 0.000 0.323 105 L C 1.434 177.908 176.870 -0.659 0.000 1.289 105 L CA 0.046 54.617 54.840 -0.449 0.000 1.039 105 L CB 0.639 42.310 42.059 -0.647 0.000 1.438 105 L HN 0.068 nan 8.230 nan 0.000 0.619 106 A N 0.343 123.062 122.820 -0.169 0.000 2.259 106 A HA 0.024 4.345 4.320 0.001 0.000 0.208 106 A C 0.890 178.510 177.584 0.059 0.000 1.201 106 A CA 0.204 52.276 52.037 0.059 0.000 0.824 106 A CB -0.174 19.015 19.000 0.315 0.000 0.838 106 A HN 0.386 nan 8.150 nan 0.000 0.485 107 K N 0.935 121.305 120.400 -0.050 0.000 7.219 107 K HA -0.139 4.181 4.320 0.001 0.000 0.683 107 K C -0.781 175.854 176.600 0.058 0.000 2.548 107 K CA 0.772 57.064 56.287 0.009 0.000 1.868 107 K CB -0.194 32.333 32.500 0.045 0.000 1.932 107 K HN 0.718 nan 8.250 nan 0.000 0.297 108 E N 5.390 125.614 120.200 0.040 0.000 2.502 108 E HA -0.095 4.256 4.350 0.001 0.000 0.261 108 E C -1.819 174.832 176.600 0.086 0.000 0.974 108 E CA -1.047 55.380 56.400 0.045 0.000 0.936 108 E CB 0.291 30.009 29.700 0.029 0.000 0.926 108 E HN 0.364 nan 8.360 nan 0.000 0.459 109 P HA -0.233 nan 4.420 nan 0.000 0.218 109 P C 0.740 178.160 177.300 0.200 0.000 1.154 109 P CA 1.471 64.670 63.100 0.166 0.000 0.872 109 P CB 0.209 31.952 31.700 0.071 0.000 0.790 110 N N -0.855 117.915 118.700 0.117 0.000 2.022 110 N HA -0.160 4.581 4.740 0.001 0.000 0.194 110 N C 1.655 177.216 175.510 0.084 0.000 1.057 110 N CA 1.503 54.609 53.050 0.093 0.000 0.849 110 N CB -0.738 37.784 38.487 0.059 0.000 1.044 110 N HN 0.268 nan 8.380 nan 0.000 0.424 111 E N 0.464 120.707 120.200 0.072 0.000 2.209 111 E HA -0.147 4.203 4.350 0.001 0.000 0.196 111 E C 1.606 178.272 176.600 0.110 0.000 0.993 111 E CA 1.227 57.667 56.400 0.067 0.000 0.819 111 E CB -0.326 29.393 29.700 0.032 0.000 0.745 111 E HN 0.402 nan 8.360 nan 0.000 0.477 112 A N 1.784 124.688 122.820 0.141 0.000 1.898 112 A HA 0.002 4.322 4.320 0.001 0.000 0.214 112 A C 2.258 179.908 177.584 0.109 0.000 1.183 112 A CA 0.934 53.101 52.037 0.216 0.000 0.622 112 A CB -0.589 18.579 19.000 0.281 0.000 0.824 112 A HN 0.245 nan 8.150 nan 0.000 0.444 113 L N 0.509 121.696 121.223 -0.060 0.000 2.013 113 L HA -0.180 4.160 4.340 0.001 0.000 0.212 113 L C 2.457 179.219 176.870 -0.181 0.000 1.073 113 L CA 2.508 57.045 54.840 -0.505 0.000 0.753 113 L CB -0.755 41.189 42.059 -0.190 0.000 0.890 113 L HN 0.410 nan 8.230 nan 0.000 0.432 114 I N -1.098 119.470 120.570 -0.004 0.000 2.113 114 I HA -0.262 3.909 4.170 0.001 0.000 0.238 114 I C 2.443 178.629 176.117 0.115 0.000 1.070 114 I CA 1.757 63.081 61.300 0.041 0.000 1.332 114 I CB -1.347 36.687 38.000 0.058 0.000 1.044 114 I HN 0.516 nan 8.210 nan 0.000 0.402 115 F N 0.726 120.697 119.950 0.034 0.000 2.087 115 F HA -0.252 4.275 4.527 0.001 0.000 0.299 115 F C 2.273 178.180 175.800 0.179 0.000 1.100 115 F CA 2.496 60.568 58.000 0.120 0.000 1.226 115 F CB -1.268 37.835 39.000 0.171 0.000 0.983 115 F HN 0.450 nan 8.300 nan 0.000 0.479 116 Y N 1.349 121.686 120.300 0.061 0.000 2.030 116 Y HA -0.328 4.223 4.550 0.001 0.000 0.274 116 Y C 2.300 178.172 175.900 -0.046 0.000 1.153 116 Y CA 2.504 60.585 58.100 -0.031 0.000 1.115 116 Y CB -1.257 37.091 38.460 -0.187 0.000 0.969 116 Y HN 0.101 nan 8.280 nan 0.000 0.488 117 N N 0.225 118.835 118.700 -0.151 0.000 2.205 117 N HA -0.160 4.580 4.740 0.001 0.000 0.186 117 N C 1.540 176.961 175.510 -0.147 0.000 1.015 117 N CA 1.658 54.576 53.050 -0.220 0.000 0.862 117 N CB -0.216 38.217 38.487 -0.091 0.000 0.986 117 N HN 0.423 nan 8.380 nan 0.000 0.429 118 K N -0.088 120.247 120.400 -0.108 0.000 2.362 118 K HA 0.018 4.339 4.320 0.001 0.000 0.200 118 K C 1.483 178.110 176.600 0.044 0.000 1.046 118 K CA 0.560 56.779 56.287 -0.113 0.000 0.952 118 K CB 0.062 32.409 32.500 -0.255 0.000 0.753 118 K HN 0.151 nan 8.250 nan 0.000 0.466 119 I N 0.300 120.858 120.570 -0.021 0.000 2.339 119 I HA -0.140 4.031 4.170 0.001 0.000 0.245 119 I C 2.370 178.513 176.117 0.044 0.000 1.096 119 I CA 0.557 61.856 61.300 -0.001 0.000 1.408 119 I CB -0.553 37.391 38.000 -0.093 0.000 1.092 119 I HN 0.072 nan 8.210 nan 0.000 0.423 120 I N 0.602 121.139 120.570 -0.054 0.000 2.657 120 I HA -0.208 3.962 4.170 0.001 0.000 0.261 120 I C 2.193 178.349 176.117 0.065 0.000 1.212 120 I CA 1.187 62.494 61.300 0.012 0.000 1.453 120 I CB -1.518 36.369 38.000 -0.188 0.000 1.092 120 I HN 0.467 nan 8.210 nan 0.000 0.452 121 D N -0.172 120.251 120.400 0.038 0.000 2.091 121 D HA -0.166 4.474 4.640 0.001 0.000 0.199 121 D C 2.172 178.524 176.300 0.086 0.000 0.980 121 D CA 1.233 55.261 54.000 0.046 0.000 0.831 121 D CB -0.294 40.518 40.800 0.020 0.000 0.987 121 D HN 0.410 nan 8.370 nan 0.000 0.460 122 E N -0.314 119.950 120.200 0.106 0.000 2.338 122 E HA -0.103 4.248 4.350 0.001 0.000 0.197 122 E C 1.640 178.253 176.600 0.021 0.000 1.007 122 E CA 0.382 56.823 56.400 0.067 0.000 0.849 122 E CB -0.162 29.578 29.700 0.067 0.000 0.774 122 E HN 0.097 nan 8.360 nan 0.000 0.506 123 F N 0.851 120.802 119.950 0.001 0.000 2.118 123 F HA 0.079 4.606 4.527 0.000 0.000 0.293 123 F C 1.837 177.666 175.800 0.047 0.000 1.102 123 F CA 1.172 59.177 58.000 0.009 0.000 1.247 123 F CB -0.083 38.907 39.000 -0.016 0.000 1.017 123 F HN -0.070 nan 8.300 nan 0.000 0.475 124 K N 0.042 120.587 120.400 0.241 0.000 2.515 124 K HA -0.155 4.165 4.320 0.001 0.000 0.196 124 K C 1.860 178.522 176.600 0.103 0.000 1.038 124 K CA 0.675 57.035 56.287 0.122 0.000 0.967 124 K CB 0.033 32.562 32.500 0.049 0.000 0.780 124 K HN 0.230 nan 8.250 nan 0.000 0.483 125 K N 1.541 122.009 120.400 0.113 0.000 2.019 125 K HA -0.094 4.227 4.320 0.001 0.000 0.209 125 K C 1.871 178.529 176.600 0.096 0.000 1.032 125 K CA 0.863 57.198 56.287 0.080 0.000 0.947 125 K CB 0.072 32.611 32.500 0.065 0.000 0.757 125 K HN -0.033 nan 8.250 nan 0.000 0.444 126 Q N -1.011 118.843 119.800 0.090 0.000 2.325 126 Q HA -0.213 4.127 4.340 0.001 0.000 0.211 126 Q C 1.133 177.234 176.000 0.169 0.000 0.988 126 Q CA 1.427 57.279 55.803 0.082 0.000 0.887 126 Q CB -0.062 28.684 28.738 0.014 0.000 0.915 126 Q HN 0.370 nan 8.270 nan 0.000 0.440 127 Y N -0.019 120.314 120.300 0.056 0.000 2.710 127 Y HA 0.223 4.774 4.550 0.002 0.000 0.117 127 Y C 0.415 176.332 175.900 0.028 0.000 0.875 127 Y CA 0.001 58.130 58.100 0.047 0.000 1.795 127 Y CB 0.202 38.708 38.460 0.076 0.000 1.154 127 Y HN 0.109 nan 8.280 nan 0.000 0.308 128 N N -0.264 118.397 118.700 -0.065 0.000 3.344 128 N HA 0.107 4.848 4.740 0.001 0.000 0.296 128 N C -0.352 175.060 175.510 -0.163 0.000 1.571 128 N CA 0.156 53.105 53.050 -0.168 0.000 0.844 128 N CB 1.422 39.728 38.487 -0.302 0.000 1.718 128 N HN 0.296 nan 8.380 nan 0.000 0.589 129 D N -0.498 119.818 120.400 -0.140 0.000 2.214 129 D HA 0.022 4.663 4.640 0.001 0.000 0.217 129 D C 0.645 176.867 176.300 -0.130 0.000 0.973 129 D CA 1.081 55.019 54.000 -0.104 0.000 0.880 129 D CB -0.228 40.531 40.800 -0.068 0.000 1.031 129 D HN 0.451 nan 8.370 nan 0.000 0.468 130 D N -0.197 120.117 120.400 -0.143 0.000 2.411 130 D HA -0.101 4.539 4.640 0.001 0.000 0.226 130 D C 0.932 177.145 176.300 -0.145 0.000 0.988 130 D CA 0.664 54.588 54.000 -0.127 0.000 0.938 130 D CB 0.201 40.934 40.800 -0.112 0.000 0.883 130 D HN 0.325 nan 8.370 nan 0.000 0.525 131 K N -0.139 120.134 120.400 -0.212 0.000 2.447 131 K HA 0.172 4.493 4.320 0.001 0.000 0.205 131 K C 0.185 176.720 176.600 -0.107 0.000 1.059 131 K CA -0.058 56.125 56.287 -0.173 0.000 1.065 131 K CB 1.614 33.927 32.500 -0.312 0.000 0.885 131 K HN -0.007 nan 8.250 nan 0.000 0.545 132 I N 2.501 123.000 120.570 -0.118 0.000 2.417 132 I HA 0.242 4.412 4.170 0.001 0.000 0.283 132 I C -0.068 175.979 176.117 -0.116 0.000 1.121 132 I CA -1.075 60.145 61.300 -0.133 0.000 1.211 132 I CB -0.260 37.670 38.000 -0.115 0.000 1.492 132 I HN -0.075 nan 8.210 nan 0.000 0.522 133 K N 2.994 123.334 120.400 -0.100 0.000 2.098 133 K HA 0.808 5.129 4.320 0.001 0.000 0.257 133 K C 0.235 176.804 176.600 -0.052 0.000 0.999 133 K CA -0.230 56.019 56.287 -0.063 0.000 0.924 133 K CB 1.370 33.841 32.500 -0.047 0.000 1.028 133 K HN 0.530 nan 8.250 nan 0.000 0.466 134 I N -3.540 117.030 120.570 -0.000 0.000 3.511 134 I HA 0.926 5.096 4.170 0.001 0.000 0.314 134 I C 0.053 176.216 176.117 0.077 0.000 1.231 134 I CA -0.699 60.639 61.300 0.064 0.000 0.989 134 I CB 1.058 39.142 38.000 0.141 0.000 1.331 134 I HN 0.632 nan 8.210 nan 0.000 0.465 135 G N -0.805 108.074 108.800 0.133 0.000 2.866 135 G HA2 0.593 4.554 3.960 0.001 0.000 0.289 135 G HA3 0.593 4.554 3.960 0.001 0.000 0.289 135 G C -1.327 173.658 174.900 0.140 0.000 1.396 135 G CA -1.024 44.135 45.100 0.099 0.000 0.848 135 G HN 0.876 nan 8.290 nan 0.000 0.515 136 K N 0.712 121.172 120.400 0.099 0.000 2.336 136 K HA 0.137 4.458 4.320 0.001 0.000 0.290 136 K C -0.325 176.344 176.600 0.116 0.000 1.067 136 K CA -0.287 56.070 56.287 0.117 0.000 0.962 136 K CB 0.187 32.731 32.500 0.074 0.000 1.008 136 K HN 0.343 nan 8.250 nan 0.000 0.467 137 F N 2.586 122.559 119.950 0.039 0.000 2.623 137 F HA 0.021 4.548 4.527 0.001 0.000 0.383 137 F C 1.213 177.000 175.800 -0.022 0.000 1.077 137 F CA 1.250 59.222 58.000 -0.046 0.000 1.268 137 F CB 0.280 39.266 39.000 -0.025 0.000 1.053 137 F HN 0.833 nan 8.300 nan 0.000 0.571 138 G N 4.836 113.086 108.800 -0.916 0.000 2.367 138 G HA2 -0.270 3.690 3.960 0.001 0.000 0.295 138 G HA3 -0.270 3.690 3.960 0.001 0.000 0.295 138 G C -0.526 174.229 174.900 -0.242 0.000 1.019 138 G CA 0.213 44.917 45.100 -0.660 0.000 1.224 138 G HN 0.940 nan 8.290 nan 0.000 0.510 139 N N -1.534 117.086 118.700 -0.133 0.000 3.020 139 N HA 0.324 5.065 4.740 0.001 0.000 0.248 139 N C -1.333 174.194 175.510 0.029 0.000 1.480 139 N CA -0.749 52.290 53.050 -0.018 0.000 0.874 139 N CB 1.210 39.701 38.487 0.007 0.000 1.433 139 N HN 0.186 nan 8.380 nan 0.000 0.530 140 Y N 1.916 122.209 120.300 -0.011 0.000 2.452 140 Y HA 0.439 4.989 4.550 0.001 0.000 0.348 140 Y C -0.414 175.492 175.900 0.010 0.000 0.985 140 Y CA -0.022 58.078 58.100 0.001 0.000 1.214 140 Y CB 0.220 38.682 38.460 0.003 0.000 1.136 140 Y HN 0.333 nan 8.280 nan 0.000 0.523 141 M N 5.082 124.334 119.600 -0.579 0.000 2.508 141 M HA 0.288 4.769 4.480 0.001 0.000 0.327 141 M C -0.879 175.067 176.300 -0.591 0.000 1.160 141 M CA -0.831 54.227 55.300 -0.404 0.000 0.980 141 M CB 1.752 34.245 32.600 -0.179 0.000 1.693 141 M HN 0.626 nan 8.290 nan 0.000 0.452 142 N N 2.097 120.620 118.700 -0.296 0.000 2.569 142 N HA 0.447 5.187 4.740 0.001 0.000 0.254 142 N C -1.985 173.484 175.510 -0.067 0.000 1.004 142 N CA -0.408 52.538 53.050 -0.173 0.000 0.904 142 N CB 0.877 39.352 38.487 -0.020 0.000 1.165 142 N HN 0.450 nan 8.380 nan 0.000 0.513 143 I N 1.555 122.096 120.570 -0.048 0.000 2.312 143 I HA 0.340 4.510 4.170 0.001 0.000 0.290 143 I C 0.025 176.151 176.117 0.015 0.000 1.008 143 I CA -1.151 60.148 61.300 -0.002 0.000 1.226 143 I CB 0.616 38.636 38.000 0.033 0.000 1.371 143 I HN 0.504 nan 8.210 nan 0.000 0.468 144 D N 4.379 124.787 120.400 0.013 0.000 2.316 144 D HA 0.412 5.052 4.640 0.001 0.000 0.245 144 D C -0.422 175.889 176.300 0.018 0.000 1.171 144 D CA 0.106 54.115 54.000 0.016 0.000 0.856 144 D CB 2.301 43.108 40.800 0.012 0.000 1.090 144 D HN 0.306 nan 8.370 nan 0.000 0.476 145 V N 2.231 122.161 119.914 0.027 0.000 2.628 145 V HA 0.284 4.405 4.120 0.001 0.000 0.306 145 V C 0.366 176.473 176.094 0.020 0.000 1.045 145 V CA -0.554 61.763 62.300 0.028 0.000 0.905 145 V CB 2.288 34.146 31.823 0.058 0.000 0.997 145 V HN 0.475 nan 8.190 nan 0.000 0.436 146 T N 3.858 118.419 114.554 0.011 0.000 3.254 146 T HA 0.254 4.605 4.350 0.001 0.000 0.385 146 T C 0.125 174.830 174.700 0.008 0.000 1.528 146 T CA -0.464 61.641 62.100 0.007 0.000 1.212 146 T CB -0.587 68.280 68.868 -0.001 0.000 1.145 146 T HN 0.579 nan 8.240 nan 0.000 0.631 147 N N 3.497 122.205 118.700 0.014 0.000 2.423 147 N HA -0.017 4.724 4.740 0.001 0.000 0.275 147 N C -0.231 175.280 175.510 0.002 0.000 1.283 147 N CA 0.102 53.160 53.050 0.013 0.000 0.932 147 N CB 0.652 39.151 38.487 0.021 0.000 1.185 147 N HN 0.587 nan 8.380 nan 0.000 0.483 148 D N 1.832 122.229 120.400 -0.005 0.000 2.352 148 D HA 0.374 5.015 4.640 0.001 0.000 0.245 148 D C 1.075 177.357 176.300 -0.030 0.000 1.224 148 D CA 0.167 54.162 54.000 -0.008 0.000 0.879 148 D CB 0.201 41.008 40.800 0.010 0.000 1.057 148 D HN 0.675 nan 8.370 nan 0.000 0.491 149 G N 4.140 112.926 108.800 -0.023 0.000 2.483 149 G HA2 -0.132 3.828 3.960 0.001 0.000 0.196 149 G HA3 -0.132 3.828 3.960 0.001 0.000 0.196 149 G C -1.877 173.017 174.900 -0.009 0.000 2.335 149 G CA -0.144 44.938 45.100 -0.031 0.000 1.576 149 G HN 0.673 nan 8.290 nan 0.000 0.499 150 P HA 0.766 nan 4.420 nan 0.000 0.281 150 P C -1.228 176.077 177.300 0.008 0.000 1.281 150 P CA -0.443 62.657 63.100 0.000 0.000 0.811 150 P CB 2.121 33.828 31.700 0.012 0.000 1.154 151 V N -0.000 119.915 119.914 0.001 0.000 2.612 151 V HA 0.385 4.506 4.120 0.001 0.000 0.301 151 V C -0.340 175.770 176.094 0.028 0.000 1.059 151 V CA -0.322 61.996 62.300 0.029 0.000 0.886 151 V CB 1.819 33.633 31.823 -0.015 0.000 1.007 151 V HN 0.765 nan 8.190 nan 0.000 0.426 152 T N 3.718 118.304 114.554 0.054 0.000 2.907 152 T HA 0.815 5.166 4.350 0.001 0.000 0.292 152 T C -0.806 173.932 174.700 0.063 0.000 1.043 152 T CA -0.583 61.555 62.100 0.063 0.000 1.003 152 T CB 2.211 71.120 68.868 0.069 0.000 1.084 152 T HN 0.360 nan 8.240 nan 0.000 0.483 153 I N 2.122 122.739 120.570 0.078 0.000 2.610 153 I HA 0.424 4.595 4.170 0.001 0.000 0.289 153 I C -1.265 174.930 176.117 0.129 0.000 1.163 153 I CA -1.255 60.090 61.300 0.075 0.000 1.044 153 I CB 1.300 39.313 38.000 0.022 0.000 1.251 153 I HN 0.885 nan 8.210 nan 0.000 0.424 154 Y N 5.689 125.995 120.300 0.010 0.000 2.403 154 Y HA 0.859 5.409 4.550 0.001 0.000 0.323 154 Y C -0.195 175.721 175.900 0.027 0.000 1.226 154 Y CA -0.594 57.519 58.100 0.021 0.000 1.235 154 Y CB 1.517 39.983 38.460 0.010 0.000 1.248 154 Y HN 0.499 nan 8.280 nan 0.000 0.489 155 I N 3.866 123.986 120.570 -0.751 0.000 2.685 155 I HA 0.203 4.373 4.170 0.001 0.000 0.289 155 I C -1.381 174.351 176.117 -0.642 0.000 1.292 155 I CA -1.227 59.802 61.300 -0.452 0.000 1.050 155 I CB 1.453 39.356 38.000 -0.162 0.000 1.301 155 I HN 0.707 nan 8.210 nan 0.000 0.425 156 D N 2.348 122.550 120.400 -0.330 0.000 2.248 156 D HA 0.462 5.102 4.640 0.001 0.000 0.246 156 D C 1.135 177.432 176.300 -0.006 0.000 1.027 156 D CA -0.002 53.916 54.000 -0.138 0.000 0.853 156 D CB 2.673 43.522 40.800 0.081 0.000 1.243 156 D HN 0.751 nan 8.370 nan 0.000 0.462 157 T N 0.170 114.763 114.554 0.064 0.000 3.081 157 T HA -0.119 4.231 4.350 0.001 0.000 0.255 157 T C 1.632 176.358 174.700 0.043 0.000 1.113 157 T CA 0.643 62.770 62.100 0.045 0.000 1.082 157 T CB -0.182 68.752 68.868 0.109 0.000 0.939 157 T HN 0.472 nan 8.240 nan 0.000 0.506 158 H N 2.513 121.595 119.070 0.021 0.000 2.423 158 H HA 0.018 4.575 4.556 0.001 0.000 0.297 158 H C 0.912 176.223 175.328 -0.028 0.000 1.075 158 H CA 1.396 57.443 56.048 -0.001 0.000 1.342 158 H CB -0.847 28.947 29.762 0.053 0.000 1.395 158 H HN 0.414 nan 8.280 nan 0.000 0.530 159 D N -0.192 120.023 120.400 -0.308 0.000 2.371 159 D HA 0.127 4.767 4.640 0.001 0.000 0.234 159 D C 0.111 176.262 176.300 -0.247 0.000 1.049 159 D CA 1.006 54.789 54.000 -0.361 0.000 0.907 159 D CB 0.137 40.809 40.800 -0.213 0.000 0.891 159 D HN 0.306 nan 8.370 nan 0.000 0.531 160 I N 0.000 120.432 120.570 -0.229 0.000 2.984 160 I HA 0.000 4.171 4.170 0.001 0.000 0.288 160 I CA 0.000 61.133 61.300 -0.279 0.000 1.566 160 I CB 0.000 37.718 38.000 -0.470 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494