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 2yvh_1_C DATA FIRST_RESID 4 DATA SEQUENCE SKKEXILRTA IDYIGEYSLE TLSYDSLAEA TGLSKSGLIY HFPSRHALLL DATA SEQUENCE GXHELLADDW DKELRDITRD PEDPLERLRA VVVTLAENVS RPELLLLIDA DATA SEQUENCE PSHPDFLNAW RTVNHQWIPD TDDLENDAHK RAVYLVQLAA DGLFVHDYIH DATA SEQUENCE DDVLSKSKRQ AXLETILELI P 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.580 174.600 -0.033 0.000 1.055 4 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 K N 1.641 121.996 120.400 -0.076 0.000 2.097 5 K HA -0.065 4.255 4.320 0.000 0.000 0.206 5 K C 1.819 178.299 176.600 -0.200 0.000 1.049 5 K CA 1.576 57.760 56.287 -0.171 0.000 0.933 5 K CB -0.241 32.087 32.500 -0.287 0.000 0.717 5 K HN 0.570 nan 8.250 nan 0.000 0.442 6 K N 1.204 121.498 120.400 -0.177 0.000 2.001 6 K HA -0.144 4.176 4.320 0.000 0.000 0.214 6 K C 1.291 177.985 176.600 0.157 0.000 1.050 6 K CA 1.136 57.419 56.287 -0.006 0.000 0.934 6 K CB -0.083 32.398 32.500 -0.032 0.000 0.718 6 K HN 0.215 nan 8.250 nan 0.000 0.443 10 L N 1.508 122.729 121.223 -0.004 0.000 2.046 10 L HA -0.093 4.247 4.340 0.000 0.000 0.208 10 L C 2.655 179.488 176.870 -0.061 0.000 1.077 10 L CA 1.396 56.175 54.840 -0.102 0.000 0.747 10 L CB -0.563 41.447 42.059 -0.081 0.000 0.896 10 L HN 0.259 nan 8.230 nan 0.000 0.432 11 R N -0.287 120.200 120.500 -0.021 0.000 2.083 11 R HA -0.121 4.219 4.340 0.000 0.000 0.237 11 R C 2.226 178.525 176.300 -0.002 0.000 1.137 11 R CA 1.952 58.044 56.100 -0.014 0.000 0.951 11 R CB -1.236 29.061 30.300 -0.005 0.000 0.851 11 R HN 0.361 nan 8.270 nan 0.000 0.434 12 T N 1.289 115.850 114.554 0.011 0.000 2.833 12 T HA -0.089 4.261 4.350 0.000 0.000 0.269 12 T C 1.917 176.649 174.700 0.054 0.000 1.054 12 T CA 1.394 63.516 62.100 0.037 0.000 1.135 12 T CB -0.167 68.726 68.868 0.041 0.000 0.869 12 T HN 0.377 nan 8.240 nan 0.000 0.466 13 A N 0.914 123.733 122.820 -0.001 0.000 1.929 13 A HA 0.075 4.395 4.320 0.000 0.000 0.216 13 A C 2.238 179.842 177.584 0.033 0.000 1.176 13 A CA 0.885 52.914 52.037 -0.013 0.000 0.628 13 A CB -0.637 18.284 19.000 -0.133 0.000 0.816 13 A HN 0.505 nan 8.150 nan 0.000 0.444 14 I N -0.112 120.452 120.570 -0.010 0.000 2.252 14 I HA -0.215 3.955 4.170 0.000 0.000 0.245 14 I C 1.779 177.897 176.117 0.002 0.000 1.102 14 I CA 1.376 62.663 61.300 -0.021 0.000 1.385 14 I CB -0.280 37.695 38.000 -0.042 0.000 1.064 14 I HN 0.230 nan 8.210 nan 0.000 0.414 15 D N -0.154 120.261 120.400 0.024 0.000 2.144 15 D HA -0.217 4.423 4.640 0.000 0.000 0.200 15 D C 1.928 178.251 176.300 0.039 0.000 0.978 15 D CA 1.193 55.200 54.000 0.012 0.000 0.833 15 D CB -0.335 40.476 40.800 0.018 0.000 0.961 15 D HN 0.355 nan 8.370 nan 0.000 0.470 16 Y N 2.088 122.397 120.300 0.015 0.000 2.114 16 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 16 Y C 2.274 178.233 175.900 0.099 0.000 1.165 16 Y CA 1.764 59.923 58.100 0.099 0.000 1.148 16 Y CB -0.265 38.243 38.460 0.080 0.000 0.972 16 Y HN 0.028 nan 8.280 nan 0.000 0.504 17 I N -2.007 118.662 120.570 0.165 0.000 2.439 17 I HA 0.041 4.211 4.170 0.000 0.000 0.251 17 I C 2.412 178.469 176.117 -0.099 0.000 1.139 17 I CA 1.458 62.792 61.300 0.056 0.000 1.438 17 I CB -1.228 36.804 38.000 0.053 0.000 1.085 17 I HN 0.179 nan 8.210 nan 0.000 0.427 18 G N 1.107 109.832 108.800 -0.126 0.000 2.476 18 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 18 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 18 G C 1.613 176.361 174.900 -0.253 0.000 1.164 18 G CA 1.256 46.240 45.100 -0.193 0.000 0.768 18 G HN 0.629 nan 8.290 nan 0.000 0.560 19 E N -1.230 118.769 120.200 -0.334 0.000 2.076 19 E HA 0.001 4.351 4.350 0.000 0.000 0.190 19 E C 1.517 177.636 176.600 -0.802 0.000 0.979 19 E CA 0.677 56.725 56.400 -0.587 0.000 0.807 19 E CB 0.060 29.320 29.700 -0.734 0.000 0.761 19 E HN 0.619 nan 8.360 nan 0.000 0.454 20 Y N -0.424 119.643 120.300 -0.389 0.000 2.954 20 Y HA 0.296 4.846 4.550 0.000 0.000 0.144 20 Y C 0.700 176.487 175.900 -0.188 0.000 0.882 20 Y CA 0.069 57.975 58.100 -0.324 0.000 1.796 20 Y CB 0.128 38.301 38.460 -0.478 0.000 1.228 20 Y HN -0.007 nan 8.280 nan 0.000 0.369 21 S N -1.623 114.126 115.700 0.082 0.000 2.627 21 S HA 0.238 4.708 4.470 0.000 0.000 0.268 21 S C -0.245 174.426 174.600 0.119 0.000 1.130 21 S CA -0.740 57.496 58.200 0.059 0.000 0.819 21 S CB 0.392 63.614 63.200 0.038 0.000 1.100 21 S HN 0.304 nan 8.310 nan 0.000 0.465 22 L N 1.280 122.535 121.223 0.054 0.000 2.083 22 L HA -0.060 4.280 4.340 0.000 0.000 0.209 22 L C 2.795 179.690 176.870 0.043 0.000 1.083 22 L CA 2.198 57.060 54.840 0.036 0.000 0.752 22 L CB -0.482 41.578 42.059 0.001 0.000 0.899 22 L HN 1.009 nan 8.230 nan 0.000 0.433 23 E N -0.265 119.964 120.200 0.048 0.000 2.338 23 E HA -0.187 4.163 4.350 0.000 0.000 0.197 23 E C 1.362 177.989 176.600 0.045 0.000 1.007 23 E CA 1.496 57.919 56.400 0.039 0.000 0.849 23 E CB -0.000 29.721 29.700 0.034 0.000 0.774 23 E HN 0.495 nan 8.360 nan 0.000 0.506 24 T N -1.426 113.183 114.554 0.092 0.000 3.084 24 T HA 0.203 4.553 4.350 0.000 0.000 0.270 24 T C 0.204 174.955 174.700 0.085 0.000 1.008 24 T CA -0.620 61.535 62.100 0.093 0.000 0.900 24 T CB 0.154 69.088 68.868 0.110 0.000 1.084 24 T HN 0.069 nan 8.240 nan 0.000 0.538 25 L N 4.104 125.359 121.223 0.054 0.000 2.385 25 L HA 0.593 4.933 4.340 0.000 0.000 0.281 25 L C 0.004 176.750 176.870 -0.206 0.000 1.106 25 L CA 0.005 54.742 54.840 -0.171 0.000 0.856 25 L CB 0.082 42.082 42.059 -0.098 0.000 1.186 25 L HN 0.478 nan 8.230 nan 0.000 0.453 26 S N 2.845 118.386 115.700 -0.266 0.000 2.627 26 S HA 0.401 4.871 4.470 0.000 0.000 0.283 26 S C 0.755 175.254 174.600 -0.168 0.000 1.127 26 S CA -0.672 57.414 58.200 -0.190 0.000 0.863 26 S CB 0.649 63.792 63.200 -0.095 0.000 1.121 26 S HN 0.426 nan 8.310 nan 0.000 0.479 27 Y N 0.898 121.153 120.300 -0.074 0.000 2.256 27 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 27 Y C 2.345 178.206 175.900 -0.065 0.000 1.155 27 Y CA 1.860 59.930 58.100 -0.051 0.000 1.203 27 Y CB -0.257 38.200 38.460 -0.004 0.000 0.980 27 Y HN 0.802 nan 8.280 nan 0.000 0.530 28 D N -0.884 119.565 120.400 0.081 0.000 2.110 28 D HA -0.130 4.510 4.640 0.000 0.000 0.202 28 D C 2.275 178.548 176.300 -0.044 0.000 0.975 28 D CA 1.582 55.596 54.000 0.024 0.000 0.839 28 D CB -0.029 40.780 40.800 0.015 0.000 0.996 28 D HN 0.401 nan 8.370 nan 0.000 0.464 29 S N 0.407 116.034 115.700 -0.121 0.000 2.419 29 S HA -0.158 4.312 4.470 0.000 0.000 0.233 29 S C 2.113 176.540 174.600 -0.288 0.000 1.016 29 S CA 0.521 58.597 58.200 -0.207 0.000 0.974 29 S CB -0.396 62.637 63.200 -0.279 0.000 0.786 29 S HN 0.240 nan 8.310 nan 0.000 0.492 30 L N 1.288 122.346 121.223 -0.275 0.000 2.313 30 L HA 0.358 4.698 4.340 0.000 0.000 0.214 30 L C 2.514 179.357 176.870 -0.045 0.000 1.119 30 L CA 1.124 55.840 54.840 -0.206 0.000 0.809 30 L CB -0.784 41.161 42.059 -0.189 0.000 0.933 30 L HN 0.352 nan 8.230 nan 0.000 0.449 31 A N -0.490 122.330 122.820 -0.001 0.000 1.898 31 A HA -0.167 4.153 4.320 0.000 0.000 0.216 31 A C 2.026 179.624 177.584 0.023 0.000 1.181 31 A CA 1.513 53.570 52.037 0.033 0.000 0.620 31 A CB -0.468 18.556 19.000 0.041 0.000 0.819 31 A HN 0.574 nan 8.150 nan 0.000 0.442 32 E N 0.078 120.283 120.200 0.009 0.000 2.007 32 E HA -0.244 4.106 4.350 0.000 0.000 0.203 32 E C 2.305 178.928 176.600 0.039 0.000 1.020 32 E CA 1.213 57.627 56.400 0.023 0.000 0.845 32 E CB -0.569 29.145 29.700 0.022 0.000 0.779 32 E HN 0.545 nan 8.360 nan 0.000 0.466 33 A N 1.147 123.997 122.820 0.050 0.000 2.054 33 A HA -0.237 4.083 4.320 0.000 0.000 0.223 33 A C 2.362 179.984 177.584 0.062 0.000 1.169 33 A CA 2.624 54.711 52.037 0.085 0.000 0.655 33 A CB -0.999 18.086 19.000 0.141 0.000 0.812 33 A HN 0.498 nan 8.150 nan 0.000 0.462 34 T N -5.733 108.848 114.554 0.045 0.000 3.040 34 T HA 0.428 4.778 4.350 0.000 0.000 0.250 34 T C 1.594 176.321 174.700 0.045 0.000 1.058 34 T CA 0.992 63.120 62.100 0.047 0.000 0.988 34 T CB 0.337 69.239 68.868 0.055 0.000 0.993 34 T HN 1.724 nan 8.240 nan 0.000 0.519 35 G N 1.536 110.361 108.800 0.042 0.000 2.304 35 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 35 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 35 G C 0.091 175.015 174.900 0.040 0.000 1.014 35 G CA 0.324 45.446 45.100 0.037 0.000 0.619 35 G HN 0.622 nan 8.290 nan 0.000 0.525 36 L N 1.861 123.116 121.223 0.054 0.000 2.473 36 L HA 0.428 4.768 4.340 0.000 0.000 0.268 36 L C 1.710 178.612 176.870 0.053 0.000 1.215 36 L CA 0.251 55.130 54.840 0.064 0.000 0.823 36 L CB 0.736 42.857 42.059 0.104 0.000 1.099 36 L HN 0.555 nan 8.230 nan 0.000 0.483 37 S N 0.751 116.477 115.700 0.044 0.000 2.593 37 S HA 0.060 4.531 4.470 0.000 0.000 0.269 37 S C 0.876 175.495 174.600 0.032 0.000 1.334 37 S CA -0.550 57.667 58.200 0.028 0.000 1.015 37 S CB 1.179 64.386 63.200 0.011 0.000 0.912 37 S HN 0.682 nan 8.310 nan 0.000 0.541 38 K N 0.961 121.371 120.400 0.016 0.000 2.074 38 K HA -0.154 4.166 4.320 0.000 0.000 0.209 38 K C 2.144 178.706 176.600 -0.064 0.000 1.048 38 K CA 1.901 58.187 56.287 -0.000 0.000 0.926 38 K CB -0.566 31.932 32.500 -0.003 0.000 0.713 38 K HN 0.692 nan 8.250 nan 0.000 0.444 39 S N -0.252 115.417 115.700 -0.052 0.000 2.368 39 S HA -0.078 4.392 4.470 0.000 0.000 0.224 39 S C 1.966 176.549 174.600 -0.028 0.000 1.029 39 S CA 1.123 59.283 58.200 -0.067 0.000 0.988 39 S CB -0.360 62.811 63.200 -0.049 0.000 0.838 39 S HN 0.610 nan 8.310 nan 0.000 0.462 40 G N 1.838 110.645 108.800 0.012 0.000 2.422 40 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 40 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 40 G C 1.316 176.313 174.900 0.162 0.000 1.146 40 G CA 0.540 45.676 45.100 0.060 0.000 0.769 40 G HN 0.327 nan 8.290 nan 0.000 0.547 41 L N 0.718 122.035 121.223 0.156 0.000 2.012 41 L HA -0.000 4.340 4.340 0.000 0.000 0.210 41 L C 2.800 179.782 176.870 0.187 0.000 1.073 41 L CA 1.306 56.294 54.840 0.245 0.000 0.748 41 L CB -0.579 41.609 42.059 0.214 0.000 0.891 41 L HN 0.246 nan 8.230 nan 0.000 0.431 42 I N -2.413 118.111 120.570 -0.076 0.000 2.394 42 I HA -0.332 3.838 4.170 0.000 0.000 0.251 42 I C 2.356 178.423 176.117 -0.084 0.000 1.136 42 I CA 0.946 62.126 61.300 -0.199 0.000 1.425 42 I CB -0.387 37.357 38.000 -0.427 0.000 1.079 42 I HN 0.278 nan 8.210 nan 0.000 0.425 43 Y N 1.479 121.678 120.300 -0.169 0.000 2.114 43 Y HA -0.371 4.179 4.550 0.000 0.000 0.282 43 Y C 2.731 178.442 175.900 -0.315 0.000 1.165 43 Y CA 1.982 59.928 58.100 -0.257 0.000 1.148 43 Y CB -0.293 37.953 38.460 -0.356 0.000 0.972 43 Y HN 0.215 nan 8.280 nan 0.000 0.504 44 H N -1.539 117.387 119.070 -0.241 0.000 2.363 44 H HA 0.029 4.585 4.556 0.000 0.000 0.301 44 H C -0.268 174.554 175.328 -0.842 0.000 1.074 44 H CA 1.188 56.899 56.048 -0.561 0.000 1.354 44 H CB -0.262 29.267 29.762 -0.388 0.000 1.397 44 H HN 0.225 nan 8.280 nan 0.000 0.516 45 F N 0.665 120.676 119.950 0.102 0.000 2.532 45 F HA 0.287 4.815 4.527 0.000 0.000 0.365 45 F C -1.853 174.035 175.800 0.146 0.000 1.112 45 F CA -2.399 55.676 58.000 0.126 0.000 1.082 45 F CB 1.809 40.917 39.000 0.181 0.000 1.319 45 F HN -0.101 nan 8.300 nan 0.000 0.457 46 P HA 0.007 nan 4.420 nan 0.000 0.231 46 P C -0.005 177.405 177.300 0.183 0.000 1.168 46 P CA 0.721 63.871 63.100 0.082 0.000 0.779 46 P CB 0.412 32.108 31.700 -0.007 0.000 0.844 47 S N -2.436 113.432 115.700 0.279 0.000 2.627 47 S HA 0.442 4.912 4.470 0.000 0.000 0.283 47 S C 0.922 175.709 174.600 0.311 0.000 1.127 47 S CA -0.914 57.468 58.200 0.303 0.000 0.863 47 S CB 2.143 65.466 63.200 0.206 0.000 1.121 47 S HN -0.198 nan 8.310 nan 0.000 0.479 48 R N 0.124 120.734 120.500 0.183 0.000 2.083 48 R HA -0.194 4.146 4.340 0.000 0.000 0.237 48 R C 2.140 178.469 176.300 0.049 0.000 1.137 48 R CA 2.286 58.359 56.100 -0.044 0.000 0.951 48 R CB -1.018 29.225 30.300 -0.095 0.000 0.851 48 R HN 0.953 nan 8.270 nan 0.000 0.434 49 H N 0.031 119.137 119.070 0.061 0.000 2.321 49 H HA -0.158 4.398 4.556 0.000 0.000 0.295 49 H C 1.750 177.161 175.328 0.138 0.000 1.102 49 H CA 2.522 58.636 56.048 0.110 0.000 1.266 49 H CB -0.268 29.494 29.762 0.000 0.000 1.363 49 H HN 0.381 nan 8.280 nan 0.000 0.492 50 A N 0.444 123.352 122.820 0.146 0.000 1.908 50 A HA -0.147 4.173 4.320 0.000 0.000 0.218 50 A C 2.444 180.077 177.584 0.082 0.000 1.181 50 A CA 1.689 53.816 52.037 0.150 0.000 0.627 50 A CB -0.966 18.202 19.000 0.279 0.000 0.818 50 A HN 0.526 nan 8.150 nan 0.000 0.445 51 L N -0.952 120.263 121.223 -0.013 0.000 2.017 51 L HA -0.095 4.245 4.340 0.000 0.000 0.208 51 L C 2.107 178.772 176.870 -0.342 0.000 1.073 51 L CA 1.733 56.346 54.840 -0.379 0.000 0.745 51 L CB -0.576 41.259 42.059 -0.373 0.000 0.894 51 L HN 0.231 nan 8.230 nan 0.000 0.432 52 L N -0.650 120.435 121.223 -0.230 0.000 2.046 52 L HA -0.185 4.156 4.340 0.000 0.000 0.208 52 L C 2.473 179.213 176.870 -0.217 0.000 1.077 52 L CA 1.504 56.185 54.840 -0.265 0.000 0.747 52 L CB -1.235 40.644 42.059 -0.301 0.000 0.896 52 L HN 0.341 nan 8.230 nan 0.000 0.432 53 L N -0.678 120.481 121.223 -0.107 0.000 2.012 53 L HA -0.089 4.251 4.340 0.000 0.000 0.210 53 L C 1.476 178.346 176.870 -0.000 0.000 1.073 53 L CA 1.274 56.129 54.840 0.025 0.000 0.748 53 L CB -1.143 40.907 42.059 -0.014 0.000 0.891 53 L HN 0.406 nan 8.230 nan 0.000 0.431 57 E N 1.374 121.488 120.200 -0.142 0.000 2.072 57 E HA -0.099 4.251 4.350 0.000 0.000 0.191 57 E C 2.009 178.500 176.600 -0.182 0.000 0.985 57 E CA 1.075 57.367 56.400 -0.181 0.000 0.801 57 E CB 0.255 29.914 29.700 -0.068 0.000 0.750 57 E HN 0.007 nan 8.360 nan 0.000 0.452 58 L N 0.835 121.981 121.223 -0.128 0.000 1.970 58 L HA -0.203 4.138 4.340 0.000 0.000 0.212 58 L C 2.074 178.877 176.870 -0.113 0.000 1.071 58 L CA 1.559 56.342 54.840 -0.095 0.000 0.751 58 L CB -0.522 41.496 42.059 -0.069 0.000 0.889 58 L HN 0.116 nan 8.230 nan 0.000 0.432 59 L N -0.278 120.866 121.223 -0.133 0.000 2.046 59 L HA -0.137 4.203 4.340 0.000 0.000 0.208 59 L C 2.668 179.446 176.870 -0.154 0.000 1.077 59 L CA 1.990 56.788 54.840 -0.070 0.000 0.747 59 L CB -1.711 40.396 42.059 0.079 0.000 0.896 59 L HN 0.385 nan 8.230 nan 0.000 0.432 60 A N -0.910 121.551 122.820 -0.598 0.000 1.877 60 A HA -0.255 4.065 4.320 0.000 0.000 0.216 60 A C 2.095 179.578 177.584 -0.168 0.000 1.186 60 A CA 2.017 53.649 52.037 -0.675 0.000 0.620 60 A CB -0.836 17.562 19.000 -1.003 0.000 0.822 60 A HN 0.420 nan 8.150 nan 0.000 0.443 61 D N -0.148 120.164 120.400 -0.147 0.000 2.084 61 D HA -0.135 4.505 4.640 0.000 0.000 0.194 61 D C 1.379 177.680 176.300 0.001 0.000 0.990 61 D CA 1.541 55.512 54.000 -0.049 0.000 0.826 61 D CB -0.167 40.602 40.800 -0.052 0.000 0.971 61 D HN 0.348 nan 8.370 nan 0.000 0.453 62 D N -0.493 119.905 120.400 -0.004 0.000 2.172 62 D HA -0.196 4.444 4.640 0.000 0.000 0.196 62 D C 1.597 177.932 176.300 0.060 0.000 0.999 62 D CA 0.624 54.627 54.000 0.006 0.000 0.856 62 D CB -0.204 40.585 40.800 -0.017 0.000 0.934 62 D HN 0.391 nan 8.370 nan 0.000 0.453 63 W N 1.800 123.044 121.300 -0.094 0.000 2.441 63 W HA -0.060 4.600 4.660 0.000 0.000 0.302 63 W C 1.892 178.298 176.519 -0.187 0.000 1.191 63 W CA 0.823 58.104 57.345 -0.107 0.000 1.327 63 W CB -0.615 28.835 29.460 -0.015 0.000 1.128 63 W HN -0.032 nan 8.180 nan 0.000 0.522 64 D N 0.657 121.123 120.400 0.109 0.000 2.149 64 D HA -0.219 4.421 4.640 0.000 0.000 0.198 64 D C 1.959 178.235 176.300 -0.040 0.000 0.990 64 D CA 1.562 55.543 54.000 -0.031 0.000 0.839 64 D CB -0.113 40.720 40.800 0.054 0.000 0.948 64 D HN 0.143 nan 8.370 nan 0.000 0.460 65 K N 0.331 120.729 120.400 -0.002 0.000 1.965 65 K HA -0.150 4.170 4.320 0.000 0.000 0.214 65 K C 2.023 178.591 176.600 -0.054 0.000 1.046 65 K CA 0.991 57.268 56.287 -0.016 0.000 0.944 65 K CB -0.148 32.348 32.500 -0.008 0.000 0.726 65 K HN -0.061 nan 8.250 nan 0.000 0.441 66 E N 1.206 121.371 120.200 -0.058 0.000 2.273 66 E HA -0.191 4.159 4.350 0.000 0.000 0.198 66 E C 1.674 178.194 176.600 -0.133 0.000 1.002 66 E CA 0.982 57.330 56.400 -0.086 0.000 0.828 66 E CB -0.122 29.515 29.700 -0.105 0.000 0.747 66 E HN 0.503 nan 8.360 nan 0.000 0.491 67 L N -1.318 119.775 121.223 -0.217 0.000 2.685 67 L HA 0.315 4.655 4.340 0.000 0.000 0.233 67 L C 1.657 178.212 176.870 -0.525 0.000 1.173 67 L CA 0.143 54.724 54.840 -0.431 0.000 0.961 67 L CB 0.287 41.982 42.059 -0.607 0.000 1.217 67 L HN -0.139 nan 8.230 nan 0.000 0.478 68 R N -0.291 120.079 120.500 -0.217 0.000 2.243 68 R HA 0.063 4.403 4.340 0.000 0.000 0.193 68 R C 1.424 177.726 176.300 0.002 0.000 0.933 68 R CA 0.579 56.662 56.100 -0.028 0.000 1.105 68 R CB 0.039 30.370 30.300 0.052 0.000 1.169 68 R HN 0.238 nan 8.270 nan 0.000 0.599 69 D N -0.026 120.360 120.400 -0.024 0.000 2.390 69 D HA -0.048 4.592 4.640 0.000 0.000 0.235 69 D C 1.012 177.301 176.300 -0.018 0.000 1.040 69 D CA 0.617 54.609 54.000 -0.013 0.000 0.923 69 D CB 0.217 41.005 40.800 -0.019 0.000 0.886 69 D HN 0.371 nan 8.370 nan 0.000 0.532 70 I N -1.267 119.285 120.570 -0.030 0.000 4.456 70 I HA 0.049 4.219 4.170 0.000 0.000 0.329 70 I C 0.060 176.184 176.117 0.012 0.000 1.313 70 I CA 0.152 61.438 61.300 -0.022 0.000 1.205 70 I CB 0.649 38.619 38.000 -0.051 0.000 1.179 70 I HN -0.069 nan 8.210 nan 0.000 0.419 71 T N -1.626 112.953 114.554 0.043 0.000 2.743 71 T HA 0.327 4.677 4.350 0.000 0.000 0.292 71 T C 0.553 175.313 174.700 0.100 0.000 0.972 71 T CA -0.548 61.616 62.100 0.105 0.000 0.967 71 T CB 1.295 70.298 68.868 0.225 0.000 0.926 71 T HN 0.156 nan 8.240 nan 0.000 0.459 72 R N 1.675 122.221 120.500 0.075 0.000 2.388 72 R HA 0.173 4.513 4.340 0.000 0.000 0.247 72 R C -0.425 175.913 176.300 0.063 0.000 0.931 72 R CA 0.005 56.143 56.100 0.062 0.000 1.082 72 R CB 0.274 30.599 30.300 0.043 0.000 1.135 72 R HN 0.684 nan 8.270 nan 0.000 0.525 73 D N -0.217 120.230 120.400 0.079 0.000 2.472 73 D HA 0.132 4.772 4.640 0.000 0.000 0.248 73 D C -1.924 174.424 176.300 0.080 0.000 1.271 73 D CA -1.921 52.119 54.000 0.067 0.000 0.888 73 D CB 1.487 42.318 40.800 0.052 0.000 1.337 73 D HN -0.100 nan 8.370 nan 0.000 0.526 74 P HA -0.188 nan 4.420 nan 0.000 0.222 74 P C 1.126 178.419 177.300 -0.012 0.000 1.142 74 P CA 0.717 63.850 63.100 0.055 0.000 0.788 74 P CB 0.611 32.338 31.700 0.045 0.000 0.767 75 E N 1.603 121.806 120.200 0.005 0.000 1.984 75 E HA -0.159 4.191 4.350 0.000 0.000 0.203 75 E C -0.085 176.510 176.600 -0.008 0.000 0.998 75 E CA 1.200 57.596 56.400 -0.007 0.000 0.865 75 E CB -0.732 28.971 29.700 0.005 0.000 0.806 75 E HN 0.197 nan 8.360 nan 0.000 0.504 76 D N 1.513 121.922 120.400 0.015 0.000 2.458 76 D HA -0.032 4.608 4.640 0.000 0.000 0.243 76 D C -1.652 174.666 176.300 0.030 0.000 1.146 76 D CA -1.337 52.679 54.000 0.025 0.000 0.877 76 D CB 0.342 41.165 40.800 0.039 0.000 1.176 76 D HN 0.089 nan 8.370 nan 0.000 0.461 77 P HA -0.186 nan 4.420 nan 0.000 0.220 77 P C 1.255 178.593 177.300 0.063 0.000 1.144 77 P CA 0.535 63.654 63.100 0.033 0.000 0.800 77 P CB 0.242 31.969 31.700 0.045 0.000 0.772 78 L N -0.019 121.247 121.223 0.072 0.000 2.131 78 L HA -0.004 4.336 4.340 0.000 0.000 0.206 78 L C 2.535 179.455 176.870 0.083 0.000 1.087 78 L CA 1.620 56.507 54.840 0.078 0.000 0.767 78 L CB -1.635 40.474 42.059 0.082 0.000 0.917 78 L HN -0.031 nan 8.230 nan 0.000 0.441 79 E N -0.351 119.901 120.200 0.087 0.000 2.158 79 E HA -0.121 4.229 4.350 0.000 0.000 0.191 79 E C 2.301 179.003 176.600 0.170 0.000 0.982 79 E CA 0.432 56.895 56.400 0.106 0.000 0.823 79 E CB 0.248 30.003 29.700 0.093 0.000 0.766 79 E HN 0.398 nan 8.360 nan 0.000 0.468 80 R N 0.371 120.988 120.500 0.195 0.000 2.080 80 R HA -0.160 4.180 4.340 0.000 0.000 0.236 80 R C 2.537 179.013 176.300 0.294 0.000 1.137 80 R CA 1.212 57.528 56.100 0.360 0.000 0.943 80 R CB -0.486 29.917 30.300 0.173 0.000 0.846 80 R HN 0.094 nan 8.270 nan 0.000 0.431 81 L N 1.281 122.605 121.223 0.168 0.000 2.127 81 L HA -0.170 4.170 4.340 0.000 0.000 0.211 81 L C 2.348 179.274 176.870 0.094 0.000 1.089 81 L CA 1.690 56.599 54.840 0.115 0.000 0.757 81 L CB -0.351 41.749 42.059 0.069 0.000 0.899 81 L HN 0.036 nan 8.230 nan 0.000 0.434 82 R N -0.760 119.796 120.500 0.093 0.000 2.096 82 R HA -0.147 4.193 4.340 0.000 0.000 0.235 82 R C 2.107 178.442 176.300 0.058 0.000 1.127 82 R CA 1.288 57.428 56.100 0.066 0.000 0.968 82 R CB -0.288 30.049 30.300 0.063 0.000 0.861 82 R HN 0.550 nan 8.270 nan 0.000 0.440 83 A N -0.084 122.786 122.820 0.084 0.000 1.929 83 A HA -0.048 4.272 4.320 0.000 0.000 0.216 83 A C 2.195 179.788 177.584 0.015 0.000 1.176 83 A CA 0.971 53.024 52.037 0.027 0.000 0.628 83 A CB -0.285 18.717 19.000 0.004 0.000 0.816 83 A HN 0.191 nan 8.150 nan 0.000 0.444 84 V N -0.299 119.660 119.914 0.076 0.000 2.295 84 V HA -0.225 3.896 4.120 0.000 0.000 0.246 84 V C 2.592 178.727 176.094 0.067 0.000 1.049 84 V CA 2.084 64.443 62.300 0.099 0.000 1.024 84 V CB -0.611 31.281 31.823 0.115 0.000 0.648 84 V HN 0.377 nan 8.190 nan 0.000 0.447 85 V N -0.572 119.367 119.914 0.041 0.000 2.307 85 V HA -0.196 3.925 4.120 0.000 0.000 0.245 85 V C 2.380 178.476 176.094 0.002 0.000 1.045 85 V CA 1.805 64.117 62.300 0.020 0.000 1.024 85 V CB -0.365 31.467 31.823 0.016 0.000 0.651 85 V HN 0.383 nan 8.190 nan 0.000 0.449 86 V N 1.008 120.919 119.914 -0.005 0.000 2.261 86 V HA -0.275 3.845 4.120 0.000 0.000 0.246 86 V C 2.899 178.959 176.094 -0.058 0.000 1.047 86 V CA 2.689 64.974 62.300 -0.026 0.000 1.015 86 V CB -1.250 30.559 31.823 -0.023 0.000 0.642 86 V HN 0.837 nan 8.190 nan 0.000 0.446 87 T N -1.266 113.246 114.554 -0.069 0.000 2.720 87 T HA -0.205 4.145 4.350 0.000 0.000 0.268 87 T C 1.899 176.457 174.700 -0.237 0.000 1.037 87 T CA 1.785 63.790 62.100 -0.158 0.000 1.144 87 T CB -0.551 68.228 68.868 -0.148 0.000 0.864 87 T HN 0.341 nan 8.240 nan 0.000 0.444 88 L N 0.977 122.113 121.223 -0.146 0.000 2.027 88 L HA 0.054 4.394 4.340 0.000 0.000 0.206 88 L C 3.354 180.183 176.870 -0.069 0.000 1.074 88 L CA 1.284 56.006 54.840 -0.197 0.000 0.745 88 L CB -0.753 41.275 42.059 -0.052 0.000 0.898 88 L HN 0.410 nan 8.230 nan 0.000 0.433 89 A N 0.409 123.213 122.820 -0.027 0.000 1.902 89 A HA -0.219 4.101 4.320 0.000 0.000 0.217 89 A C 2.008 179.581 177.584 -0.019 0.000 1.181 89 A CA 2.103 54.138 52.037 -0.004 0.000 0.623 89 A CB -0.316 18.677 19.000 -0.012 0.000 0.818 89 A HN 0.664 nan 8.150 nan 0.000 0.443 90 E N -1.838 118.329 120.200 -0.056 0.000 2.541 90 E HA 0.061 4.411 4.350 0.000 0.000 0.219 90 E C -0.012 176.542 176.600 -0.077 0.000 0.922 90 E CA 0.374 56.741 56.400 -0.054 0.000 1.095 90 E CB -0.053 29.620 29.700 -0.045 0.000 1.112 90 E HN 0.665 nan 8.360 nan 0.000 0.516 91 N N 0.479 119.095 118.700 -0.139 0.000 2.547 91 N HA 0.209 4.949 4.740 0.000 0.000 0.285 91 N C -1.395 173.948 175.510 -0.277 0.000 1.600 91 N CA -0.405 52.545 53.050 -0.167 0.000 0.872 91 N CB 1.625 40.020 38.487 -0.152 0.000 1.412 91 N HN -0.005 nan 8.380 nan 0.000 0.489 92 V N 0.298 120.046 119.914 -0.277 0.000 2.668 92 V HA 0.746 4.866 4.120 0.000 0.000 0.304 92 V C -0.585 175.528 176.094 0.032 0.000 1.071 92 V CA -0.275 61.803 62.300 -0.370 0.000 0.894 92 V CB 1.837 33.076 31.823 -0.975 0.000 1.008 92 V HN 0.576 nan 8.190 nan 0.000 0.425 93 S N 5.795 121.553 115.700 0.097 0.000 3.728 93 S HA 0.502 4.972 4.470 0.000 0.000 0.253 93 S C 1.123 175.679 174.600 -0.073 0.000 1.032 93 S CA -0.440 57.859 58.200 0.166 0.000 1.323 93 S CB 0.861 64.117 63.200 0.093 0.000 1.223 93 S HN 0.635 nan 8.310 nan 0.000 0.728 94 R N 1.492 121.691 120.500 -0.502 0.000 2.073 94 R HA 0.027 4.367 4.340 0.000 0.000 0.234 94 R C -1.023 175.027 176.300 -0.417 0.000 1.134 94 R CA 1.509 57.057 56.100 -0.921 0.000 0.952 94 R CB -1.515 28.168 30.300 -1.028 0.000 0.850 94 R HN 0.423 nan 8.270 nan 0.000 0.433 95 P HA -0.147 nan 4.420 nan 0.000 0.216 95 P C 0.467 177.739 177.300 -0.048 0.000 1.153 95 P CA 1.429 64.453 63.100 -0.126 0.000 0.858 95 P CB 0.051 31.700 31.700 -0.086 0.000 0.789 96 E N -0.907 119.316 120.200 0.039 0.000 2.153 96 E HA -0.127 4.223 4.350 0.000 0.000 0.194 96 E C 1.901 178.606 176.600 0.176 0.000 0.988 96 E CA 0.632 57.144 56.400 0.186 0.000 0.811 96 E CB -0.949 28.882 29.700 0.218 0.000 0.746 96 E HN 0.150 nan 8.360 nan 0.000 0.466 97 L N 0.327 121.603 121.223 0.088 0.000 2.023 97 L HA -0.126 4.214 4.340 0.000 0.000 0.205 97 L C 1.977 178.789 176.870 -0.096 0.000 1.073 97 L CA 1.336 56.140 54.840 -0.060 0.000 0.745 97 L CB -0.499 41.309 42.059 -0.418 0.000 0.900 97 L HN 0.245 nan 8.230 nan 0.000 0.435 98 L N -0.276 120.865 121.223 -0.136 0.000 2.034 98 L HA -0.326 4.014 4.340 0.000 0.000 0.217 98 L C 2.631 179.459 176.870 -0.069 0.000 1.077 98 L CA 1.258 56.035 54.840 -0.105 0.000 0.769 98 L CB -0.794 41.194 42.059 -0.119 0.000 0.890 98 L HN 0.324 nan 8.230 nan 0.000 0.435 99 L N -0.878 120.297 121.223 -0.079 0.000 2.109 99 L HA -0.109 4.231 4.340 0.000 0.000 0.207 99 L C 2.382 179.264 176.870 0.020 0.000 1.086 99 L CA 1.397 56.177 54.840 -0.099 0.000 0.760 99 L CB -0.718 41.196 42.059 -0.242 0.000 0.910 99 L HN 0.156 nan 8.230 nan 0.000 0.437 100 L N -1.230 119.902 121.223 -0.153 0.000 2.046 100 L HA -0.245 4.095 4.340 0.000 0.000 0.208 100 L C 2.450 179.264 176.870 -0.093 0.000 1.077 100 L CA 1.263 55.931 54.840 -0.288 0.000 0.747 100 L CB -0.429 41.453 42.059 -0.295 0.000 0.896 100 L HN 0.185 nan 8.230 nan 0.000 0.432 101 I N 0.048 120.594 120.570 -0.040 0.000 2.163 101 I HA -0.347 3.823 4.170 0.000 0.000 0.243 101 I C 1.998 178.147 176.117 0.054 0.000 1.085 101 I CA 1.771 63.071 61.300 -0.001 0.000 1.347 101 I CB -0.241 37.749 38.000 -0.015 0.000 1.044 101 I HN 0.250 nan 8.210 nan 0.000 0.408 102 D N 0.101 120.556 120.400 0.093 0.000 2.312 102 D HA -0.071 4.569 4.640 0.000 0.000 0.211 102 D C 2.168 178.629 176.300 0.269 0.000 0.964 102 D CA 0.883 54.982 54.000 0.165 0.000 0.877 102 D CB 0.138 41.031 40.800 0.155 0.000 0.924 102 D HN 0.336 nan 8.370 nan 0.000 0.515 103 A N 1.483 124.472 122.820 0.281 0.000 1.917 103 A HA -0.135 4.185 4.320 0.000 0.000 0.219 103 A C -0.211 177.525 177.584 0.253 0.000 1.182 103 A CA 1.264 53.475 52.037 0.289 0.000 0.633 103 A CB -1.706 17.421 19.000 0.211 0.000 0.819 103 A HN 0.276 nan 8.150 nan 0.000 0.448 104 P HA -0.172 nan 4.420 nan 0.000 0.220 104 P C 1.403 178.776 177.300 0.122 0.000 1.144 104 P CA 1.836 65.006 63.100 0.117 0.000 0.800 104 P CB -0.469 31.279 31.700 0.080 0.000 0.772 105 S N -2.625 113.195 115.700 0.199 0.000 2.555 105 S HA -0.085 4.385 4.470 0.000 0.000 0.230 105 S C 0.783 175.463 174.600 0.133 0.000 0.978 105 S CA 0.317 58.626 58.200 0.180 0.000 0.934 105 S CB -0.805 62.541 63.200 0.243 0.000 0.766 105 S HN 0.256 nan 8.310 nan 0.000 0.533 106 H N -0.138 118.889 119.070 -0.073 0.000 3.086 106 H HA 0.273 4.829 4.556 0.000 0.000 0.353 106 H C -2.881 172.296 175.328 -0.252 0.000 1.134 106 H CA -1.283 54.565 56.048 -0.333 0.000 1.248 106 H CB 2.140 31.359 29.762 -0.904 0.000 1.878 106 H HN -0.160 nan 8.280 nan 0.000 0.527 107 P HA -0.143 nan 4.420 nan 0.000 0.216 107 P C 0.927 178.236 177.300 0.015 0.000 1.153 107 P CA 1.241 64.239 63.100 -0.170 0.000 0.858 107 P CB 0.449 31.993 31.700 -0.261 0.000 0.789 108 D N -1.580 118.930 120.400 0.182 0.000 2.158 108 D HA -0.173 4.467 4.640 0.000 0.000 0.197 108 D C 1.673 178.089 176.300 0.193 0.000 0.995 108 D CA 1.142 55.259 54.000 0.195 0.000 0.846 108 D CB -0.669 40.264 40.800 0.221 0.000 0.941 108 D HN 0.129 nan 8.370 nan 0.000 0.456 109 F N 0.242 120.236 119.950 0.073 0.000 2.098 109 F HA -0.059 4.468 4.527 0.000 0.000 0.294 109 F C 2.268 178.107 175.800 0.065 0.000 1.107 109 F CA 0.096 57.989 58.000 -0.179 0.000 1.234 109 F CB -1.167 37.537 39.000 -0.493 0.000 1.002 109 F HN -0.057 nan 8.300 nan 0.000 0.472 110 L N 0.813 122.206 121.223 0.284 0.000 2.021 110 L HA -0.289 4.051 4.340 0.000 0.000 0.215 110 L C 2.383 179.408 176.870 0.258 0.000 1.074 110 L CA 1.788 56.788 54.840 0.266 0.000 0.760 110 L CB -1.685 40.467 42.059 0.154 0.000 0.889 110 L HN 0.313 nan 8.230 nan 0.000 0.433 111 N N -0.073 118.734 118.700 0.178 0.000 2.223 111 N HA -0.175 4.565 4.740 0.000 0.000 0.185 111 N C 1.683 177.269 175.510 0.126 0.000 1.016 111 N CA 1.400 54.532 53.050 0.136 0.000 0.863 111 N CB 0.247 38.792 38.487 0.096 0.000 0.983 111 N HN 0.349 nan 8.380 nan 0.000 0.429 112 A N -0.416 122.472 122.820 0.113 0.000 2.019 112 A HA -0.101 4.219 4.320 0.000 0.000 0.219 112 A C 1.509 179.028 177.584 -0.108 0.000 1.164 112 A CA 0.838 52.861 52.037 -0.023 0.000 0.644 112 A CB -0.887 18.062 19.000 -0.085 0.000 0.805 112 A HN 0.541 nan 8.150 nan 0.000 0.449 113 W N -1.484 119.881 121.300 0.109 0.000 3.211 113 W HA 0.272 4.932 4.660 0.000 0.000 0.292 113 W C 2.063 178.616 176.519 0.056 0.000 1.268 113 W CA 0.004 57.394 57.345 0.075 0.000 1.702 113 W CB 0.200 29.708 29.460 0.080 0.000 1.092 113 W HN 0.215 nan 8.180 nan 0.000 0.643 114 R N 0.598 121.265 120.500 0.279 0.000 2.097 114 R HA -0.156 4.184 4.340 0.000 0.000 0.236 114 R C 2.092 178.524 176.300 0.220 0.000 1.135 114 R CA 2.545 58.806 56.100 0.269 0.000 0.934 114 R CB -1.162 29.251 30.300 0.188 0.000 0.846 114 R HN -0.048 nan 8.270 nan 0.000 0.431 115 T N -0.059 114.580 114.554 0.142 0.000 2.564 115 T HA -0.228 4.122 4.350 0.000 0.000 0.264 115 T C 1.774 176.554 174.700 0.134 0.000 1.100 115 T CA 2.344 64.513 62.100 0.116 0.000 1.171 115 T CB -0.523 68.394 68.868 0.082 0.000 0.863 115 T HN 0.078 nan 8.240 nan 0.000 0.430 116 V N 1.747 121.732 119.914 0.117 0.000 2.220 116 V HA -0.211 3.909 4.120 0.000 0.000 0.246 116 V C 2.053 178.145 176.094 -0.003 0.000 1.049 116 V CA 2.010 64.360 62.300 0.084 0.000 1.003 116 V CB -0.760 31.024 31.823 -0.064 0.000 0.634 116 V HN 0.580 nan 8.190 nan 0.000 0.444 117 N N -0.903 117.747 118.700 -0.083 0.000 2.659 117 N HA -0.116 4.624 4.740 0.000 0.000 0.194 117 N C -0.263 174.800 175.510 -0.745 0.000 1.140 117 N CA 0.449 53.267 53.050 -0.387 0.000 0.936 117 N CB -0.046 38.201 38.487 -0.400 0.000 0.970 117 N HN 0.622 nan 8.380 nan 0.000 0.449 118 H N -0.969 118.119 119.070 0.031 0.000 3.225 118 H HA 0.083 4.639 4.556 0.000 0.000 0.338 118 H C -0.184 175.130 175.328 -0.023 0.000 1.433 118 H CA -0.195 55.858 56.048 0.009 0.000 1.648 118 H CB 0.366 30.137 29.762 0.015 0.000 2.064 118 H HN 0.137 nan 8.280 nan 0.000 0.587 119 Q N 1.039 120.831 119.800 -0.014 0.000 7.952 119 Q HA -0.104 4.236 4.340 0.000 0.000 0.369 119 Q C -0.229 175.476 176.000 -0.492 0.000 0.943 119 Q CA 0.344 56.016 55.803 -0.219 0.000 0.540 119 Q CB -0.616 28.025 28.738 -0.161 0.000 0.157 119 Q HN 0.510 nan 8.270 nan 0.000 0.899 120 W N 0.980 122.243 121.300 -0.062 0.000 2.975 120 W HA 0.436 5.096 4.660 0.000 0.000 0.316 120 W C 0.309 176.780 176.519 -0.079 0.000 1.131 120 W CA -0.239 57.061 57.345 -0.075 0.000 1.624 120 W CB 1.007 30.393 29.460 -0.124 0.000 1.038 120 W HN -0.010 nan 8.180 nan 0.000 0.571 121 I N 2.582 123.189 120.570 0.061 0.000 2.342 121 I HA 0.235 4.405 4.170 0.000 0.000 0.291 121 I C -1.693 174.468 176.117 0.074 0.000 1.010 121 I CA -3.384 57.934 61.300 0.030 0.000 1.308 121 I CB -0.211 37.758 38.000 -0.050 0.000 1.400 121 I HN -0.354 nan 8.210 nan 0.000 0.488 122 P HA 0.030 nan 4.420 nan 0.000 0.271 122 P C -0.659 176.763 177.300 0.204 0.000 1.233 122 P CA -0.123 63.065 63.100 0.147 0.000 0.795 122 P CB 0.389 32.196 31.700 0.178 0.000 0.936 123 D N -1.035 119.445 120.400 0.133 0.000 2.232 123 D HA 0.044 4.684 4.640 0.000 0.000 0.242 123 D C 0.735 177.020 176.300 -0.025 0.000 1.093 123 D CA -0.450 53.590 54.000 0.068 0.000 0.845 123 D CB 0.826 41.647 40.800 0.034 0.000 1.124 123 D HN 0.368 nan 8.370 nan 0.000 0.467 124 T N -0.801 113.677 114.554 -0.127 0.000 3.118 124 T HA -0.090 4.260 4.350 0.000 0.000 0.260 124 T C 0.127 174.724 174.700 -0.172 0.000 1.139 124 T CA 0.033 61.937 62.100 -0.326 0.000 1.085 124 T CB -0.307 68.348 68.868 -0.355 0.000 0.934 124 T HN 0.356 nan 8.240 nan 0.000 0.518 125 D N 2.963 123.310 120.400 -0.087 0.000 2.402 125 D HA 0.235 4.875 4.640 0.000 0.000 0.235 125 D C -0.245 176.030 176.300 -0.042 0.000 1.226 125 D CA 0.124 54.092 54.000 -0.054 0.000 0.918 125 D CB 0.644 41.427 40.800 -0.029 0.000 1.043 125 D HN 0.376 nan 8.370 nan 0.000 0.506 126 D N 0.138 120.511 120.400 -0.046 0.000 3.026 126 D HA -0.189 4.451 4.640 0.000 0.000 0.205 126 D C 1.382 177.661 176.300 -0.035 0.000 1.028 126 D CA 0.106 54.087 54.000 -0.032 0.000 0.991 126 D CB -1.401 39.390 40.800 -0.015 0.000 1.067 126 D HN 0.401 nan 8.370 nan 0.000 0.439 127 L N 0.537 121.721 121.223 -0.065 0.000 2.137 127 L HA -0.262 4.078 4.340 0.000 0.000 0.213 127 L C 2.227 179.072 176.870 -0.041 0.000 1.085 127 L CA 2.170 56.967 54.840 -0.072 0.000 0.760 127 L CB -0.047 41.922 42.059 -0.151 0.000 0.893 127 L HN 0.096 nan 8.230 nan 0.000 0.434 128 E N 0.216 120.393 120.200 -0.038 0.000 2.118 128 E HA -0.229 4.121 4.350 0.000 0.000 0.195 128 E C 1.518 178.114 176.600 -0.008 0.000 0.992 128 E CA 1.689 58.076 56.400 -0.022 0.000 0.804 128 E CB 0.046 29.734 29.700 -0.021 0.000 0.741 128 E HN 0.555 nan 8.360 nan 0.000 0.458 129 N N -0.247 118.450 118.700 -0.005 0.000 2.184 129 N HA -0.023 4.717 4.740 0.000 0.000 0.206 129 N C -0.644 174.874 175.510 0.014 0.000 1.151 129 N CA 0.094 53.147 53.050 0.004 0.000 0.878 129 N CB 0.715 39.203 38.487 0.002 0.000 1.014 129 N HN 0.026 nan 8.380 nan 0.000 0.512 130 D N 0.734 121.144 120.400 0.018 0.000 2.462 130 D HA 0.343 4.983 4.640 0.000 0.000 0.249 130 D C 0.894 177.224 176.300 0.050 0.000 1.117 130 D CA -0.362 53.662 54.000 0.039 0.000 0.900 130 D CB 1.310 42.136 40.800 0.044 0.000 1.039 130 D HN 0.046 nan 8.370 nan 0.000 0.516 131 A N 3.298 126.153 122.820 0.058 0.000 1.927 131 A HA -0.289 4.031 4.320 0.000 0.000 0.220 131 A C 1.893 179.527 177.584 0.084 0.000 1.185 131 A CA 2.072 54.146 52.037 0.062 0.000 0.639 131 A CB -0.717 18.319 19.000 0.061 0.000 0.820 131 A HN 0.775 nan 8.150 nan 0.000 0.451 132 H N -0.640 118.446 119.070 0.025 0.000 2.357 132 H HA -0.014 4.542 4.556 0.000 0.000 0.301 132 H C 1.980 177.334 175.328 0.043 0.000 1.082 132 H CA 2.060 58.127 56.048 0.031 0.000 1.342 132 H CB -0.150 29.627 29.762 0.025 0.000 1.389 132 H HN 0.433 nan 8.280 nan 0.000 0.511 133 K N 0.066 120.434 120.400 -0.053 0.000 2.209 133 K HA -0.041 4.279 4.320 0.000 0.000 0.204 133 K C 2.090 178.673 176.600 -0.027 0.000 1.048 133 K CA 1.015 57.259 56.287 -0.072 0.000 0.940 133 K CB 0.110 32.611 32.500 0.002 0.000 0.729 133 K HN 0.284 nan 8.250 nan 0.000 0.451 134 R N -0.854 119.644 120.500 -0.004 0.000 2.236 134 R HA 0.045 4.385 4.340 0.000 0.000 0.208 134 R C 1.914 178.233 176.300 0.032 0.000 1.036 134 R CA 0.708 56.828 56.100 0.035 0.000 1.001 134 R CB 0.140 30.459 30.300 0.030 0.000 0.896 134 R HN 0.143 nan 8.270 nan 0.000 0.464 135 A N 0.569 123.375 122.820 -0.024 0.000 1.935 135 A HA -0.044 4.276 4.320 0.000 0.000 0.214 135 A C 2.128 179.688 177.584 -0.041 0.000 1.178 135 A CA 0.800 52.823 52.037 -0.024 0.000 0.640 135 A CB -0.311 18.675 19.000 -0.023 0.000 0.825 135 A HN 0.188 nan 8.150 nan 0.000 0.447 136 V N -1.738 118.116 119.914 -0.100 0.000 2.379 136 V HA -0.176 3.944 4.120 0.000 0.000 0.245 136 V C 2.089 178.187 176.094 0.007 0.000 1.044 136 V CA 2.112 64.373 62.300 -0.064 0.000 1.036 136 V CB -0.781 30.973 31.823 -0.115 0.000 0.664 136 V HN 0.557 nan 8.190 nan 0.000 0.453 137 Y N -0.043 120.226 120.300 -0.052 0.000 2.333 137 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 137 Y C 2.397 178.295 175.900 -0.004 0.000 1.144 137 Y CA 1.839 59.927 58.100 -0.019 0.000 1.228 137 Y CB 0.016 38.467 38.460 -0.015 0.000 0.985 137 Y HN 0.237 nan 8.280 nan 0.000 0.542 138 L N -0.791 120.472 121.223 0.067 0.000 2.046 138 L HA -0.195 4.145 4.340 0.000 0.000 0.208 138 L C 2.108 178.966 176.870 -0.020 0.000 1.077 138 L CA 1.584 56.441 54.840 0.029 0.000 0.747 138 L CB -0.940 41.140 42.059 0.035 0.000 0.896 138 L HN 0.146 nan 8.230 nan 0.000 0.432 139 V N -0.110 119.784 119.914 -0.034 0.000 2.261 139 V HA -0.304 3.816 4.120 0.000 0.000 0.246 139 V C 2.541 178.589 176.094 -0.077 0.000 1.047 139 V CA 1.783 64.060 62.300 -0.040 0.000 1.015 139 V CB -0.643 31.164 31.823 -0.027 0.000 0.642 139 V HN 0.438 nan 8.190 nan 0.000 0.446 140 Q N 0.260 119.965 119.800 -0.158 0.000 2.118 140 Q HA -0.251 4.089 4.340 0.000 0.000 0.211 140 Q C 1.975 177.853 176.000 -0.202 0.000 0.998 140 Q CA 2.242 57.894 55.803 -0.252 0.000 0.872 140 Q CB -0.663 27.711 28.738 -0.607 0.000 0.925 140 Q HN 0.641 nan 8.270 nan 0.000 0.414 141 L N -0.823 120.282 121.223 -0.196 0.000 2.056 141 L HA -0.092 4.248 4.340 0.000 0.000 0.207 141 L C 2.383 179.244 176.870 -0.015 0.000 1.078 141 L CA 0.939 55.729 54.840 -0.083 0.000 0.749 141 L CB -0.793 41.254 42.059 -0.020 0.000 0.901 141 L HN 0.313 nan 8.230 nan 0.000 0.433 142 A N 0.162 122.974 122.820 -0.012 0.000 1.933 142 A HA -0.145 4.176 4.320 0.000 0.000 0.218 142 A C 2.535 180.134 177.584 0.025 0.000 1.175 142 A CA 1.658 53.702 52.037 0.012 0.000 0.628 142 A CB -0.561 18.443 19.000 0.006 0.000 0.814 142 A HN 0.402 nan 8.150 nan 0.000 0.444 143 A N 0.352 123.181 122.820 0.016 0.000 1.858 143 A HA -0.189 4.131 4.320 0.000 0.000 0.216 143 A C 1.759 179.409 177.584 0.110 0.000 1.190 143 A CA 1.774 53.838 52.037 0.044 0.000 0.617 143 A CB -0.665 18.349 19.000 0.023 0.000 0.827 143 A HN 0.461 nan 8.150 nan 0.000 0.443 144 D N -0.158 120.307 120.400 0.109 0.000 2.158 144 D HA -0.136 4.504 4.640 0.000 0.000 0.197 144 D C 1.990 178.393 176.300 0.173 0.000 0.995 144 D CA 1.490 55.609 54.000 0.198 0.000 0.846 144 D CB -0.739 40.134 40.800 0.122 0.000 0.941 144 D HN 0.474 nan 8.370 nan 0.000 0.456 145 G N 0.910 109.771 108.800 0.102 0.000 2.446 145 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 145 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 145 G C 1.710 176.669 174.900 0.099 0.000 1.168 145 G CA 0.147 45.298 45.100 0.085 0.000 0.771 145 G HN 0.252 nan 8.290 nan 0.000 0.551 146 L N -0.724 120.558 121.223 0.099 0.000 2.109 146 L HA 0.054 4.394 4.340 0.000 0.000 0.207 146 L C 2.583 179.539 176.870 0.143 0.000 1.086 146 L CA 0.811 55.700 54.840 0.082 0.000 0.760 146 L CB -0.338 41.745 42.059 0.039 0.000 0.910 146 L HN 0.247 nan 8.230 nan 0.000 0.437 147 F N 1.053 121.011 119.950 0.013 0.000 2.065 147 F HA -0.244 4.283 4.527 0.000 0.000 0.298 147 F C 2.292 178.133 175.800 0.069 0.000 1.112 147 F CA 2.327 60.347 58.000 0.035 0.000 1.212 147 F CB -0.732 38.299 39.000 0.050 0.000 0.975 147 F HN -0.001 nan 8.300 nan 0.000 0.476 148 V N -1.898 117.950 119.914 -0.111 0.000 3.052 148 V HA -0.040 4.080 4.120 0.000 0.000 0.254 148 V C 2.364 178.285 176.094 -0.288 0.000 1.100 148 V CA 1.544 63.669 62.300 -0.292 0.000 1.112 148 V CB -1.435 30.249 31.823 -0.232 0.000 0.738 148 V HN 0.508 nan 8.190 nan 0.000 0.469 149 H N 2.433 121.332 119.070 -0.283 0.000 2.278 149 H HA -0.271 4.285 4.556 0.000 0.000 0.287 149 H C 1.788 176.870 175.328 -0.410 0.000 1.107 149 H CA 2.860 58.725 56.048 -0.304 0.000 1.192 149 H CB -0.366 29.307 29.762 -0.149 0.000 1.346 149 H HN 0.467 nan 8.280 nan 0.000 0.478 150 D N -0.841 119.210 120.400 -0.582 0.000 2.348 150 D HA -0.086 4.554 4.640 0.000 0.000 0.216 150 D C 1.047 176.960 176.300 -0.646 0.000 0.970 150 D CA 0.730 54.355 54.000 -0.625 0.000 0.889 150 D CB -0.109 40.323 40.800 -0.613 0.000 0.912 150 D HN 0.616 nan 8.370 nan 0.000 0.524 151 Y N -0.033 120.114 120.300 -0.255 0.000 2.478 151 Y HA 0.245 4.795 4.550 0.000 0.000 0.261 151 Y C 2.015 177.766 175.900 -0.249 0.000 1.127 151 Y CA -0.207 57.753 58.100 -0.234 0.000 1.288 151 Y CB -0.181 38.133 38.460 -0.244 0.000 1.084 151 Y HN 0.005 nan 8.280 nan 0.000 0.530 152 I N -3.446 116.958 120.570 -0.277 0.000 4.327 152 I HA 0.351 4.521 4.170 0.000 0.000 0.331 152 I C -0.477 175.450 176.117 -0.317 0.000 1.348 152 I CA -0.069 61.058 61.300 -0.288 0.000 1.152 152 I CB 0.181 37.998 38.000 -0.305 0.000 1.151 152 I HN -0.080 nan 8.210 nan 0.000 0.410 153 H N 1.661 120.563 119.070 -0.281 0.000 2.505 153 H HA 0.306 4.862 4.556 0.000 0.000 0.338 153 H C -1.094 174.100 175.328 -0.224 0.000 1.057 153 H CA -0.847 55.043 56.048 -0.264 0.000 1.202 153 H CB 1.806 31.342 29.762 -0.377 0.000 1.466 153 H HN 0.081 nan 8.280 nan 0.000 0.499 154 D N 3.397 123.789 120.400 -0.014 0.000 2.541 154 D HA -0.015 4.625 4.640 0.000 0.000 0.231 154 D C -0.725 175.560 176.300 -0.026 0.000 1.163 154 D CA 0.300 54.281 54.000 -0.032 0.000 1.077 154 D CB 0.012 40.800 40.800 -0.020 0.000 1.110 154 D HN 0.571 nan 8.370 nan 0.000 0.499 155 D N 3.203 123.580 120.400 -0.038 0.000 2.087 155 D HA -0.018 4.622 4.640 0.000 0.000 0.161 155 D C -1.503 174.808 176.300 0.018 0.000 1.196 155 D CA -0.530 53.472 54.000 0.003 0.000 0.916 155 D CB 0.629 41.455 40.800 0.043 0.000 2.216 155 D HN 0.049 nan 8.370 nan 0.000 0.512 156 V N 4.483 124.401 119.914 0.007 0.000 2.498 156 V HA 0.309 4.429 4.120 0.000 0.000 0.279 156 V C 1.018 177.136 176.094 0.040 0.000 1.048 156 V CA -0.437 61.866 62.300 0.005 0.000 0.967 156 V CB 1.363 33.168 31.823 -0.031 0.000 0.988 156 V HN 0.475 nan 8.190 nan 0.000 0.473 157 L N 4.803 126.058 121.223 0.054 0.000 2.456 157 L HA 0.203 4.543 4.340 0.000 0.000 0.272 157 L C 0.988 177.839 176.870 -0.032 0.000 1.189 157 L CA 0.166 54.992 54.840 -0.024 0.000 0.846 157 L CB 1.022 43.007 42.059 -0.124 0.000 1.111 157 L HN 0.854 nan 8.230 nan 0.000 0.475 158 S N 2.489 118.168 115.700 -0.034 0.000 2.614 158 S HA 0.107 4.577 4.470 0.000 0.000 0.265 158 S C 1.004 175.581 174.600 -0.038 0.000 1.303 158 S CA -0.814 57.368 58.200 -0.031 0.000 1.000 158 S CB 1.289 64.473 63.200 -0.026 0.000 0.935 158 S HN 0.717 nan 8.310 nan 0.000 0.551 159 K N 1.295 121.676 120.400 -0.031 0.000 2.152 159 K HA -0.166 4.154 4.320 0.000 0.000 0.206 159 K C 1.739 178.320 176.600 -0.033 0.000 1.048 159 K CA 2.128 58.397 56.287 -0.031 0.000 0.933 159 K CB -1.464 31.021 32.500 -0.025 0.000 0.721 159 K HN 0.686 nan 8.250 nan 0.000 0.447 160 S N 2.048 117.729 115.700 -0.031 0.000 2.338 160 S HA -0.075 4.395 4.470 0.000 0.000 0.218 160 S C 1.948 176.526 174.600 -0.038 0.000 1.032 160 S CA 0.705 58.887 58.200 -0.030 0.000 0.999 160 S CB -0.237 62.949 63.200 -0.025 0.000 0.905 160 S HN 0.268 nan 8.310 nan 0.000 0.439 161 K N 1.530 121.903 120.400 -0.045 0.000 2.044 161 K HA -0.127 4.193 4.320 0.000 0.000 0.210 161 K C 2.424 178.980 176.600 -0.074 0.000 1.049 161 K CA 1.498 57.749 56.287 -0.061 0.000 0.927 161 K CB -0.422 32.034 32.500 -0.073 0.000 0.713 161 K HN 0.446 nan 8.250 nan 0.000 0.443 162 R N 1.124 121.579 120.500 -0.075 0.000 2.081 162 R HA -0.143 4.197 4.340 0.000 0.000 0.235 162 R C 2.396 178.664 176.300 -0.054 0.000 1.131 162 R CA 1.265 57.319 56.100 -0.076 0.000 0.960 162 R CB -0.000 30.260 30.300 -0.066 0.000 0.856 162 R HN 0.139 nan 8.270 nan 0.000 0.436 163 Q N 0.431 120.206 119.800 -0.042 0.000 2.084 163 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 163 Q C 0.765 176.747 176.000 -0.031 0.000 0.978 163 Q CA 1.322 57.106 55.803 -0.032 0.000 0.844 163 Q CB -0.347 28.375 28.738 -0.026 0.000 0.898 163 Q HN 0.423 nan 8.270 nan 0.000 0.426 167 E N 0.339 120.531 120.200 -0.014 0.000 2.017 167 E HA -0.186 4.164 4.350 0.000 0.000 0.193 167 E C 1.482 178.079 176.600 -0.005 0.000 0.997 167 E CA 2.197 58.592 56.400 -0.008 0.000 0.804 167 E CB -0.181 29.513 29.700 -0.010 0.000 0.757 167 E HN 0.487 nan 8.360 nan 0.000 0.448 168 T N 1.822 116.371 114.554 -0.008 0.000 2.649 168 T HA -0.235 4.115 4.350 0.000 0.000 0.268 168 T C 2.015 176.714 174.700 -0.002 0.000 1.036 168 T CA 1.553 63.649 62.100 -0.006 0.000 1.157 168 T CB -0.390 68.472 68.868 -0.011 0.000 0.861 168 T HN 0.118 nan 8.240 nan 0.000 0.445 169 I N 0.477 121.045 120.570 -0.004 0.000 2.202 169 I HA -0.100 4.070 4.170 0.000 0.000 0.242 169 I C 2.392 178.512 176.117 0.004 0.000 1.091 169 I CA 1.101 62.401 61.300 0.000 0.000 1.368 169 I CB -0.460 37.540 38.000 -0.001 0.000 1.058 169 I HN 0.167 nan 8.210 nan 0.000 0.410 170 L N 0.450 121.675 121.223 0.004 0.000 2.081 170 L HA -0.264 4.076 4.340 0.000 0.000 0.212 170 L C 2.513 179.390 176.870 0.012 0.000 1.080 170 L CA 1.486 56.331 54.840 0.009 0.000 0.754 170 L CB -0.679 41.384 42.059 0.007 0.000 0.893 170 L HN 0.314 nan 8.230 nan 0.000 0.433 171 E N 0.284 120.490 120.200 0.009 0.000 2.013 171 E HA -0.288 4.062 4.350 0.000 0.000 0.202 171 E C 2.220 178.830 176.600 0.017 0.000 1.018 171 E CA 1.455 57.862 56.400 0.012 0.000 0.834 171 E CB -0.390 29.315 29.700 0.008 0.000 0.770 171 E HN 0.386 nan 8.360 nan 0.000 0.459 172 L N 0.887 122.119 121.223 0.015 0.000 2.326 172 L HA -0.224 4.116 4.340 0.000 0.000 0.218 172 L C 0.936 177.820 176.870 0.023 0.000 1.098 172 L CA 0.292 55.143 54.840 0.018 0.000 0.778 172 L CB -0.669 41.398 42.059 0.012 0.000 0.893 172 L HN 0.198 nan 8.230 nan 0.000 0.440 173 I N 0.487 121.072 120.570 0.025 0.000 2.821 173 I HA -0.051 4.119 4.170 0.000 0.000 0.294 173 I C -1.158 174.990 176.117 0.052 0.000 1.210 173 I CA -0.859 60.461 61.300 0.033 0.000 1.430 173 I CB -0.142 37.879 38.000 0.036 0.000 1.356 173 I HN -0.065 nan 8.210 nan 0.000 0.563 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.181 63.100 0.134 0.000 0.800 174 P CB 0.000 31.859 31.700 0.265 0.000 0.726