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 2q7a_1_B DATA FIRST_RESID 29 DATA SEQUENCE MDKGQIYGSI IQRNYRHPIS GQIEDSGGEH SFDIGQGMVE GTVYSDAMLE DATA SEQUENCE VSDAGKIVLT FRMSLADYSG NYQFWIQPGG TGSFQAVDYN ITQKGTDTNG DATA SEQUENCE TTLDIAISLP TVNSIIRGSM FVEPMGREVV FYLSASELIQ KYSGNMLAQL DATA SEQUENCE VT 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.285 176.300 -0.025 0.000 1.140 29 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 29 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 30 D N 1.761 122.144 120.400 -0.028 0.000 2.299 30 D HA 0.442 5.083 4.640 0.001 0.000 0.243 30 D C -0.328 175.953 176.300 -0.031 0.000 0.982 30 D CA -0.593 53.392 54.000 -0.025 0.000 0.924 30 D CB 2.311 43.098 40.800 -0.022 0.000 1.238 30 D HN 0.377 nan 8.370 nan 0.000 0.484 31 K N -0.028 120.357 120.400 -0.026 0.000 2.436 31 K HA 0.436 4.757 4.320 0.001 0.000 0.275 31 K C 0.278 176.857 176.600 -0.036 0.000 0.999 31 K CA 0.295 56.565 56.287 -0.029 0.000 0.980 31 K CB 0.506 32.994 32.500 -0.020 0.000 0.919 31 K HN 0.622 nan 8.250 nan 0.000 0.484 32 G N 1.479 110.249 108.800 -0.051 0.000 2.356 32 G HA2 0.105 4.065 3.960 0.001 0.000 0.281 32 G HA3 0.105 4.065 3.960 0.001 0.000 0.281 32 G C -1.858 172.969 174.900 -0.120 0.000 1.246 32 G CA -0.691 44.368 45.100 -0.068 0.000 0.889 32 G HN 0.433 nan 8.290 nan 0.000 0.486 33 Q N -0.277 119.401 119.800 -0.204 0.000 2.365 33 Q HA 0.645 4.985 4.340 0.001 0.000 0.269 33 Q C -0.912 174.768 176.000 -0.534 0.000 1.061 33 Q CA -0.490 55.065 55.803 -0.414 0.000 0.816 33 Q CB 2.688 31.045 28.738 -0.635 0.000 1.325 33 Q HN 0.527 nan 8.270 nan 0.000 0.446 34 I N 2.535 122.816 120.570 -0.481 0.000 2.378 34 I HA 0.352 4.523 4.170 0.001 0.000 0.291 34 I C -1.044 174.879 176.117 -0.323 0.000 0.992 34 I CA -0.748 60.338 61.300 -0.356 0.000 1.154 34 I CB 0.814 38.702 38.000 -0.186 0.000 1.315 34 I HN 0.410 nan 8.210 nan 0.000 0.448 35 Y N 3.410 123.733 120.300 0.039 0.000 2.468 35 Y HA 0.646 5.196 4.550 0.001 0.000 0.342 35 Y C 0.772 176.775 175.900 0.172 0.000 1.021 35 Y CA -1.176 56.981 58.100 0.095 0.000 1.079 35 Y CB 1.633 40.130 38.460 0.063 0.000 1.226 35 Y HN 0.549 nan 8.280 nan 0.000 0.460 36 G N 0.417 109.462 108.800 0.408 0.000 2.432 36 G HA2 0.419 4.380 3.960 0.001 0.000 0.257 36 G HA3 0.419 4.380 3.960 0.001 0.000 0.257 36 G C -0.708 174.334 174.900 0.237 0.000 1.238 36 G CA -0.348 44.975 45.100 0.370 0.000 0.838 36 G HN 0.461 nan 8.290 nan 0.000 0.547 37 S N 1.076 116.897 115.700 0.203 0.000 2.672 37 S HA 0.383 4.853 4.470 0.001 0.000 0.291 37 S C -0.156 174.514 174.600 0.117 0.000 1.145 37 S CA -0.799 57.481 58.200 0.133 0.000 1.013 37 S CB 0.621 63.896 63.200 0.126 0.000 1.017 37 S HN 0.414 nan 8.310 nan 0.000 0.487 38 I N 5.401 126.021 120.570 0.084 0.000 2.372 38 I HA 0.205 4.376 4.170 0.001 0.000 0.298 38 I C 0.602 176.760 176.117 0.068 0.000 1.137 38 I CA -0.073 61.271 61.300 0.074 0.000 1.314 38 I CB -0.372 37.659 38.000 0.053 0.000 1.444 38 I HN 0.670 nan 8.210 nan 0.000 0.541 39 I N 6.685 127.305 120.570 0.082 0.000 2.710 39 I HA -0.062 4.108 4.170 0.001 0.000 0.286 39 I C 0.644 176.790 176.117 0.048 0.000 1.181 39 I CA 0.069 61.410 61.300 0.068 0.000 1.430 39 I CB 0.413 38.462 38.000 0.082 0.000 1.367 39 I HN 0.528 nan 8.210 nan 0.000 0.577 40 Q N 7.443 127.267 119.800 0.040 0.000 2.307 40 Q HA 0.303 4.644 4.340 0.001 0.000 0.259 40 Q C -1.000 175.030 176.000 0.049 0.000 0.998 40 Q CA -0.283 55.545 55.803 0.041 0.000 0.923 40 Q CB 0.755 29.514 28.738 0.035 0.000 1.196 40 Q HN 0.492 nan 8.270 nan 0.000 0.416 41 R N 2.478 123.009 120.500 0.052 0.000 2.310 41 R HA 0.396 4.737 4.340 0.001 0.000 0.324 41 R C -0.979 175.381 176.300 0.101 0.000 0.955 41 R CA -0.330 55.807 56.100 0.061 0.000 0.830 41 R CB 0.990 31.293 30.300 0.004 0.000 1.154 41 R HN 0.537 nan 8.270 nan 0.000 0.458 42 N N 1.239 120.048 118.700 0.183 0.000 2.410 42 N HA 0.114 4.854 4.740 0.001 0.000 0.287 42 N C -0.754 174.967 175.510 0.352 0.000 1.044 42 N CA -0.541 52.662 53.050 0.255 0.000 0.881 42 N CB 1.328 39.965 38.487 0.250 0.000 1.405 42 N HN 0.529 nan 8.380 nan 0.000 0.490 43 Y N 2.360 122.745 120.300 0.141 0.000 2.263 43 Y HA 0.131 4.682 4.550 0.000 0.000 0.292 43 Y C 0.664 176.769 175.900 0.341 0.000 1.130 43 Y CA 1.132 59.310 58.100 0.131 0.000 1.179 43 Y CB 0.305 38.692 38.460 -0.123 0.000 0.998 43 Y HN 0.374 nan 8.280 nan 0.000 0.532 44 R N 0.759 121.539 120.500 0.466 0.000 2.294 44 R HA 0.140 4.481 4.340 0.001 0.000 0.319 44 R C -1.050 175.401 176.300 0.251 0.000 0.984 44 R CA -0.682 55.635 56.100 0.361 0.000 0.861 44 R CB 0.270 30.810 30.300 0.400 0.000 1.104 44 R HN 0.276 nan 8.270 nan 0.000 0.451 45 H N 5.990 125.037 119.070 -0.039 0.000 3.125 45 H HA -0.008 4.548 4.556 0.001 0.000 0.310 45 H C -1.424 173.820 175.328 -0.139 0.000 0.980 45 H CA -0.552 55.243 56.048 -0.421 0.000 1.422 45 H CB 1.209 30.593 29.762 -0.631 0.000 1.432 45 H HN 0.465 nan 8.280 nan 0.000 0.577 46 P HA -0.091 nan 4.420 nan 0.000 0.233 46 P C 0.714 178.035 177.300 0.035 0.000 1.167 46 P CA 1.151 64.219 63.100 -0.054 0.000 0.770 46 P CB 0.491 32.135 31.700 -0.094 0.000 0.837 47 I N -0.298 120.392 120.570 0.200 0.000 3.300 47 I HA -0.048 4.122 4.170 0.001 0.000 0.279 47 I C 2.361 178.538 176.117 0.101 0.000 1.172 47 I CA 1.018 62.417 61.300 0.166 0.000 1.431 47 I CB -0.284 37.810 38.000 0.158 0.000 1.240 47 I HN -0.065 nan 8.210 nan 0.000 0.453 48 S N 0.516 116.269 115.700 0.088 0.000 2.496 48 S HA 0.118 4.589 4.470 0.001 0.000 0.224 48 S C 1.823 176.404 174.600 -0.031 0.000 0.996 48 S CA 0.599 58.743 58.200 -0.093 0.000 0.927 48 S CB 0.135 63.148 63.200 -0.312 0.000 0.774 48 S HN 0.569 nan 8.310 nan 0.000 0.524 49 G N 0.863 109.681 108.800 0.030 0.000 2.166 49 G HA2 -0.228 3.732 3.960 0.001 0.000 0.260 49 G HA3 -0.228 3.732 3.960 0.001 0.000 0.260 49 G C -0.115 174.798 174.900 0.022 0.000 0.986 49 G CA 0.380 45.494 45.100 0.023 0.000 0.683 49 G HN 0.572 nan 8.290 nan 0.000 0.527 50 Q N -0.446 119.362 119.800 0.014 0.000 2.235 50 Q HA 0.633 4.974 4.340 0.001 0.000 0.250 50 Q C 0.451 176.494 176.000 0.071 0.000 0.909 50 Q CA -0.347 55.466 55.803 0.017 0.000 0.910 50 Q CB 1.614 30.337 28.738 -0.024 0.000 1.223 50 Q HN 0.475 nan 8.270 nan 0.000 0.432 51 I N 1.628 122.219 120.570 0.036 0.000 2.339 51 I HA 0.136 4.307 4.170 0.001 0.000 0.290 51 I C 1.178 177.262 176.117 -0.055 0.000 0.994 51 I CA -0.081 61.192 61.300 -0.045 0.000 1.191 51 I CB 1.175 39.082 38.000 -0.155 0.000 1.343 51 I HN 0.597 nan 8.210 nan 0.000 0.458 52 E N 2.509 122.678 120.200 -0.053 0.000 2.276 52 E HA -0.049 4.302 4.350 0.001 0.000 0.193 52 E C 0.088 176.608 176.600 -0.134 0.000 0.983 52 E CA 0.050 56.402 56.400 -0.080 0.000 0.861 52 E CB 0.284 29.934 29.700 -0.084 0.000 0.817 52 E HN 0.634 nan 8.360 nan 0.000 0.485 53 D N 0.293 120.567 120.400 -0.210 0.000 2.488 53 D HA -0.079 4.562 4.640 0.001 0.000 0.238 53 D C 1.182 177.458 176.300 -0.040 0.000 1.138 53 D CA 0.321 54.250 54.000 -0.118 0.000 0.873 53 D CB 0.945 41.700 40.800 -0.075 0.000 1.183 53 D HN -0.041 nan 8.370 nan 0.000 0.458 54 S N 1.875 117.581 115.700 0.010 0.000 2.500 54 S HA -0.071 4.399 4.470 0.001 0.000 0.239 54 S C 2.030 176.672 174.600 0.070 0.000 0.989 54 S CA 0.562 58.784 58.200 0.036 0.000 0.951 54 S CB -0.307 62.916 63.200 0.038 0.000 0.759 54 S HN 0.583 nan 8.310 nan 0.000 0.523 55 G N 1.352 110.205 108.800 0.088 0.000 2.432 55 G HA2 0.346 4.306 3.960 0.001 0.000 0.219 55 G HA3 0.346 4.306 3.960 0.001 0.000 0.219 55 G C 1.067 175.937 174.900 -0.050 0.000 1.135 55 G CA 0.292 45.419 45.100 0.046 0.000 0.767 55 G HN 1.306 nan 8.290 nan 0.000 0.550 56 G N -0.094 108.744 108.800 0.064 0.000 2.645 56 G HA2 -0.263 3.697 3.960 0.001 0.000 0.246 56 G HA3 -0.263 3.697 3.960 0.001 0.000 0.246 56 G C 0.733 175.704 174.900 0.118 0.000 1.322 56 G CA 0.312 45.455 45.100 0.072 0.000 0.898 56 G HN 0.190 nan 8.290 nan 0.000 0.573 57 E N 0.485 120.773 120.200 0.147 0.000 2.110 57 E HA -0.166 4.184 4.350 0.001 0.000 0.193 57 E C 2.124 178.834 176.600 0.184 0.000 0.988 57 E CA 1.776 58.281 56.400 0.174 0.000 0.804 57 E CB -0.363 29.415 29.700 0.131 0.000 0.745 57 E HN 0.833 nan 8.360 nan 0.000 0.458 58 H N -0.790 118.364 119.070 0.139 0.000 2.546 58 H HA 0.164 4.721 4.556 0.001 0.000 0.277 58 H C 0.830 176.229 175.328 0.119 0.000 1.004 58 H CA 0.905 57.019 56.048 0.109 0.000 1.231 58 H CB 0.128 29.932 29.762 0.071 0.000 1.382 58 H HN -0.107 nan 8.280 nan 0.000 0.580 59 S N 0.395 115.914 115.700 -0.302 0.000 2.568 59 S HA 0.076 4.546 4.470 0.001 0.000 0.232 59 S C 1.032 175.555 174.600 -0.128 0.000 0.975 59 S CA -0.605 57.457 58.200 -0.230 0.000 0.949 59 S CB -0.467 62.537 63.200 -0.326 0.000 0.829 59 S HN 0.357 nan 8.310 nan 0.000 0.479 60 F N 3.383 123.308 119.950 -0.040 0.000 2.091 60 F HA -0.214 4.314 4.527 0.002 0.000 0.299 60 F C 1.684 177.377 175.800 -0.179 0.000 1.103 60 F CA 1.760 59.757 58.000 -0.005 0.000 1.228 60 F CB -0.120 38.954 39.000 0.123 0.000 0.984 60 F HN 0.129 nan 8.300 nan 0.000 0.477 61 D N 0.438 120.795 120.400 -0.073 0.000 2.097 61 D HA -0.210 4.430 4.640 0.001 0.000 0.195 61 D C 2.348 178.451 176.300 -0.329 0.000 0.989 61 D CA 1.803 55.706 54.000 -0.161 0.000 0.827 61 D CB -0.586 40.211 40.800 -0.005 0.000 0.966 61 D HN 0.475 nan 8.370 nan 0.000 0.456 62 I N 0.419 120.805 120.570 -0.307 0.000 2.315 62 I HA -0.111 4.059 4.170 0.001 0.000 0.248 62 I C 2.145 177.963 176.117 -0.498 0.000 1.117 62 I CA 1.429 62.537 61.300 -0.320 0.000 1.404 62 I CB -0.176 37.690 38.000 -0.223 0.000 1.071 62 I HN -0.023 nan 8.210 nan 0.000 0.419 63 G N -0.103 108.194 108.800 -0.838 0.000 2.446 63 G HA2 -0.368 3.593 3.960 0.001 0.000 0.217 63 G HA3 -0.368 3.593 3.960 0.001 0.000 0.217 63 G C 1.516 175.831 174.900 -0.975 0.000 1.168 63 G CA 1.029 45.299 45.100 -1.384 0.000 0.771 63 G HN 0.416 nan 8.290 nan 0.000 0.551 64 Q N 0.705 119.937 119.800 -0.948 0.000 2.119 64 Q HA 0.076 4.417 4.340 0.001 0.000 0.201 64 Q C 2.527 178.309 176.000 -0.365 0.000 0.972 64 Q CA 2.024 57.469 55.803 -0.596 0.000 0.847 64 Q CB -0.946 27.273 28.738 -0.865 0.000 0.903 64 Q HN 0.312 nan 8.270 nan 0.000 0.433 65 G N -0.194 108.393 108.800 -0.355 0.000 2.421 65 G HA2 -0.173 3.788 3.960 0.001 0.000 0.217 65 G HA3 -0.173 3.788 3.960 0.001 0.000 0.217 65 G C 1.321 176.083 174.900 -0.230 0.000 1.143 65 G CA 0.770 45.724 45.100 -0.242 0.000 0.784 65 G HN 0.265 nan 8.290 nan 0.000 0.541 66 M N 0.476 119.914 119.600 -0.270 0.000 2.132 66 M HA -0.032 4.448 4.480 0.001 0.000 0.263 66 M C 2.741 178.899 176.300 -0.236 0.000 1.065 66 M CA 0.911 56.071 55.300 -0.234 0.000 1.122 66 M CB -0.743 31.714 32.600 -0.237 0.000 1.365 66 M HN 0.124 nan 8.290 nan 0.000 0.411 67 V N 0.355 120.121 119.914 -0.246 0.000 2.407 67 V HA -0.237 3.883 4.120 0.001 0.000 0.248 67 V C 2.082 178.041 176.094 -0.224 0.000 1.055 67 V CA 1.730 63.865 62.300 -0.275 0.000 1.049 67 V CB -0.858 30.861 31.823 -0.174 0.000 0.662 67 V HN 0.481 nan 8.190 nan 0.000 0.455 68 E N 0.516 120.609 120.200 -0.178 0.000 2.106 68 E HA -0.101 4.250 4.350 0.001 0.000 0.192 68 E C 2.343 178.842 176.600 -0.168 0.000 0.984 68 E CA 1.119 57.431 56.400 -0.146 0.000 0.806 68 E CB -0.475 29.151 29.700 -0.124 0.000 0.750 68 E HN 0.632 nan 8.360 nan 0.000 0.458 69 G N 0.229 108.923 108.800 -0.178 0.000 2.443 69 G HA2 -0.214 3.746 3.960 0.001 0.000 0.219 69 G HA3 -0.214 3.746 3.960 0.001 0.000 0.219 69 G C 1.540 176.333 174.900 -0.180 0.000 1.131 69 G CA 1.173 46.165 45.100 -0.180 0.000 0.775 69 G HN 0.178 nan 8.290 nan 0.000 0.547 70 T N -0.196 114.255 114.554 -0.173 0.000 2.939 70 T HA 0.172 4.523 4.350 0.001 0.000 0.254 70 T C 0.754 175.415 174.700 -0.064 0.000 1.041 70 T CA 0.220 62.243 62.100 -0.128 0.000 1.142 70 T CB 0.310 69.062 68.868 -0.193 0.000 0.874 70 T HN -0.043 nan 8.240 nan 0.000 0.452 71 V N 1.954 121.811 119.914 -0.094 0.000 2.398 71 V HA 0.357 4.478 4.120 0.001 0.000 0.286 71 V C -0.715 175.413 176.094 0.056 0.000 1.026 71 V CA -1.406 60.921 62.300 0.046 0.000 0.868 71 V CB 0.669 32.479 31.823 -0.022 0.000 0.982 71 V HN 0.351 nan 8.190 nan 0.000 0.443 72 Y N 2.694 123.030 120.300 0.059 0.000 2.597 72 Y HA -0.010 4.540 4.550 -0.001 0.000 0.336 72 Y C 1.986 177.920 175.900 0.058 0.000 1.216 72 Y CA 0.903 59.034 58.100 0.053 0.000 1.463 72 Y CB 1.127 39.628 38.460 0.069 0.000 1.303 72 Y HN 0.832 nan 8.280 nan 0.000 0.576 73 S N -0.267 115.527 115.700 0.156 0.000 2.406 73 S HA -0.075 4.395 4.470 0.001 0.000 0.228 73 S C 0.051 174.736 174.600 0.142 0.000 1.020 73 S CA 0.592 58.858 58.200 0.110 0.000 0.965 73 S CB -0.020 63.214 63.200 0.056 0.000 0.798 73 S HN 0.579 nan 8.310 nan 0.000 0.488 74 D N 2.127 122.636 120.400 0.183 0.000 2.225 74 D HA 0.689 5.330 4.640 0.001 0.000 0.248 74 D C -0.172 176.250 176.300 0.202 0.000 1.096 74 D CA 0.143 54.243 54.000 0.167 0.000 0.863 74 D CB 1.690 42.570 40.800 0.134 0.000 1.156 74 D HN 0.435 nan 8.370 nan 0.000 0.450 75 A N 2.195 125.141 122.820 0.210 0.000 2.437 75 A HA 0.746 5.067 4.320 0.001 0.000 0.292 75 A C -0.897 176.827 177.584 0.233 0.000 1.173 75 A CA -0.801 51.363 52.037 0.213 0.000 0.785 75 A CB 2.007 21.124 19.000 0.195 0.000 1.351 75 A HN 0.568 nan 8.150 nan 0.000 0.431 76 M N 0.955 120.618 119.600 0.104 0.000 2.321 76 M HA 0.681 5.162 4.480 0.001 0.000 0.315 76 M C -2.162 174.126 176.300 -0.021 0.000 1.052 76 M CA -0.901 54.357 55.300 -0.071 0.000 0.936 76 M CB 1.497 33.793 32.600 -0.507 0.000 1.639 76 M HN 0.654 nan 8.290 nan 0.000 0.433 77 L N 4.874 126.118 121.223 0.035 0.000 2.343 77 L HA 0.532 4.873 4.340 0.001 0.000 0.278 77 L C -1.335 175.561 176.870 0.042 0.000 0.996 77 L CA 0.166 55.059 54.840 0.088 0.000 0.831 77 L CB 1.786 43.963 42.059 0.196 0.000 1.232 77 L HN 0.716 nan 8.230 nan 0.000 0.413 78 E N 4.202 124.392 120.200 -0.017 0.000 2.166 78 E HA 0.608 4.958 4.350 0.001 0.000 0.275 78 E C -1.298 175.289 176.600 -0.022 0.000 0.941 78 E CA -0.766 55.590 56.400 -0.074 0.000 0.784 78 E CB 2.445 32.090 29.700 -0.093 0.000 1.115 78 E HN 0.376 nan 8.360 nan 0.000 0.399 79 V N 2.730 122.613 119.914 -0.052 0.000 2.482 79 V HA 0.187 4.308 4.120 0.001 0.000 0.295 79 V C -0.045 176.031 176.094 -0.030 0.000 1.026 79 V CA -0.835 61.468 62.300 0.005 0.000 0.856 79 V CB 1.535 33.424 31.823 0.109 0.000 1.001 79 V HN 0.786 nan 8.190 nan 0.000 0.424 80 S N 1.990 117.680 115.700 -0.016 0.000 2.601 80 S HA 0.252 4.723 4.470 0.001 0.000 0.271 80 S C 0.658 175.255 174.600 -0.005 0.000 1.305 80 S CA -0.501 57.686 58.200 -0.020 0.000 1.022 80 S CB 1.265 64.454 63.200 -0.017 0.000 0.940 80 S HN 0.643 nan 8.310 nan 0.000 0.525 81 D N 1.835 122.230 120.400 -0.008 0.000 2.218 81 D HA -0.043 4.598 4.640 0.001 0.000 0.204 81 D C 2.040 178.344 176.300 0.007 0.000 0.976 81 D CA 1.578 55.579 54.000 0.003 0.000 0.853 81 D CB -0.664 40.135 40.800 -0.001 0.000 0.939 81 D HN 0.765 nan 8.370 nan 0.000 0.481 82 A N -0.110 122.711 122.820 0.003 0.000 2.125 82 A HA 0.207 4.528 4.320 0.001 0.000 0.219 82 A C 1.855 179.445 177.584 0.010 0.000 1.156 82 A CA 1.622 53.663 52.037 0.005 0.000 0.671 82 A CB -0.304 18.697 19.000 0.002 0.000 0.794 82 A HN 0.313 nan 8.150 nan 0.000 0.459 83 G N -1.299 107.509 108.800 0.014 0.000 2.144 83 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 83 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 83 G C 0.083 174.996 174.900 0.022 0.000 0.988 83 G CA 0.216 45.329 45.100 0.022 0.000 0.659 83 G HN 0.549 nan 8.290 nan 0.000 0.522 84 K N -0.064 120.344 120.400 0.014 0.000 2.270 84 K HA 0.597 4.917 4.320 0.001 0.000 0.276 84 K C 0.200 176.811 176.600 0.018 0.000 1.023 84 K CA 0.057 56.352 56.287 0.013 0.000 0.955 84 K CB 0.894 33.396 32.500 0.004 0.000 0.975 84 K HN 0.298 nan 8.250 nan 0.000 0.471 85 I N 2.239 122.824 120.570 0.024 0.000 2.498 85 I HA 0.270 4.440 4.170 0.001 0.000 0.290 85 I C -0.909 175.224 176.117 0.026 0.000 1.032 85 I CA -1.067 60.254 61.300 0.034 0.000 1.073 85 I CB 2.047 40.078 38.000 0.051 0.000 1.251 85 I HN 0.155 nan 8.210 nan 0.000 0.426 86 V N 6.451 126.375 119.914 0.016 0.000 2.525 86 V HA 0.397 4.518 4.120 0.001 0.000 0.299 86 V C -0.673 175.430 176.094 0.014 0.000 1.034 86 V CA -0.632 61.672 62.300 0.007 0.000 0.863 86 V CB 2.134 33.944 31.823 -0.022 0.000 0.999 86 V HN 0.440 nan 8.190 nan 0.000 0.423 87 L N 4.867 126.113 121.223 0.038 0.000 2.282 87 L HA 0.732 5.073 4.340 0.001 0.000 0.288 87 L C 0.148 177.055 176.870 0.062 0.000 1.033 87 L CA 0.664 55.545 54.840 0.069 0.000 0.807 87 L CB 1.716 43.843 42.059 0.114 0.000 1.209 87 L HN 0.732 nan 8.230 nan 0.000 0.423 88 T N 6.449 121.019 114.554 0.026 0.000 2.770 88 T HA 0.570 4.921 4.350 0.001 0.000 0.283 88 T C -0.583 174.151 174.700 0.056 0.000 0.988 88 T CA -0.094 61.978 62.100 -0.047 0.000 0.957 88 T CB 0.301 69.097 68.868 -0.119 0.000 0.930 88 T HN 0.405 nan 8.240 nan 0.000 0.443 89 F N 0.715 120.639 119.950 -0.042 0.000 2.556 89 F HA 0.823 5.350 4.527 0.001 0.000 0.327 89 F C -0.174 175.617 175.800 -0.016 0.000 1.059 89 F CA -1.780 56.219 58.000 -0.002 0.000 0.953 89 F CB 1.334 40.349 39.000 0.026 0.000 1.227 89 F HN 0.347 nan 8.300 nan 0.000 0.478 90 R N 2.974 123.569 120.500 0.159 0.000 2.338 90 R HA 0.604 4.945 4.340 0.001 0.000 0.317 90 R C -1.462 174.992 176.300 0.257 0.000 0.968 90 R CA -0.830 55.282 56.100 0.019 0.000 0.849 90 R CB 1.477 31.646 30.300 -0.218 0.000 1.128 90 R HN 1.027 nan 8.270 nan 0.000 0.448 91 M N 3.744 123.434 119.600 0.150 0.000 2.149 91 M HA 0.280 4.760 4.480 0.001 0.000 0.342 91 M C -0.716 175.717 176.300 0.222 0.000 1.068 91 M CA -0.103 55.329 55.300 0.220 0.000 0.991 91 M CB 1.762 34.439 32.600 0.129 0.000 1.596 91 M HN 0.623 nan 8.290 nan 0.000 0.439 92 S N 3.335 119.206 115.700 0.284 0.000 2.655 92 S HA 0.563 5.033 4.470 0.001 0.000 0.265 92 S C 0.641 175.351 174.600 0.183 0.000 1.240 92 S CA -0.287 58.064 58.200 0.250 0.000 0.986 92 S CB 0.396 63.703 63.200 0.178 0.000 0.985 92 S HN 0.942 nan 8.310 nan 0.000 0.562 93 L N -0.262 121.085 121.223 0.207 0.000 4.291 93 L HA -0.256 4.084 4.340 0.001 0.000 0.413 93 L C 1.459 178.514 176.870 0.308 0.000 1.162 93 L CA 0.444 55.465 54.840 0.302 0.000 0.961 93 L CB -2.047 40.132 42.059 0.200 0.000 2.095 93 L HN 0.710 nan 8.230 nan 0.000 0.838 94 A N -0.825 122.126 122.820 0.218 0.000 2.070 94 A HA -0.157 4.163 4.320 0.001 0.000 0.220 94 A C 1.707 179.364 177.584 0.121 0.000 1.159 94 A CA 1.817 53.987 52.037 0.223 0.000 0.656 94 A CB -0.209 18.899 19.000 0.180 0.000 0.800 94 A HN 0.556 nan 8.150 nan 0.000 0.453 95 D N -1.674 118.702 120.400 -0.041 0.000 2.348 95 D HA -0.057 4.584 4.640 0.001 0.000 0.216 95 D C 0.338 176.343 176.300 -0.491 0.000 0.970 95 D CA 0.988 54.794 54.000 -0.323 0.000 0.889 95 D CB -0.108 40.367 40.800 -0.543 0.000 0.912 95 D HN 0.694 nan 8.370 nan 0.000 0.524 96 Y N -0.367 119.978 120.300 0.075 0.000 2.500 96 Y HA 0.185 4.741 4.550 0.009 0.000 0.246 96 Y C 0.846 176.773 175.900 0.046 0.000 1.146 96 Y CA -0.431 57.697 58.100 0.047 0.000 1.230 96 Y CB 0.492 38.964 38.460 0.021 0.000 1.214 96 Y HN -0.178 nan 8.280 nan 0.000 0.526 97 S N -1.409 114.397 115.700 0.176 0.000 2.685 97 S HA 0.967 5.438 4.470 0.001 0.000 0.282 97 S C -0.222 174.367 174.600 -0.018 0.000 1.159 97 S CA -0.324 57.952 58.200 0.128 0.000 0.833 97 S CB 2.401 65.736 63.200 0.224 0.000 1.151 97 S HN 0.299 nan 8.310 nan 0.000 0.485 98 G N -0.115 108.523 108.800 -0.271 0.000 2.341 98 G HA2 0.456 4.416 3.960 0.001 0.000 0.299 98 G HA3 0.456 4.416 3.960 0.001 0.000 0.299 98 G C -1.338 173.182 174.900 -0.633 0.000 1.274 98 G CA -0.440 44.237 45.100 -0.704 0.000 0.853 98 G HN 1.101 nan 8.290 nan 0.000 0.493 99 N N -0.753 117.677 118.700 -0.450 0.000 2.727 99 N HA -0.155 4.585 4.740 0.001 0.000 0.249 99 N C -0.512 174.867 175.510 -0.218 0.000 1.048 99 N CA 0.968 53.886 53.050 -0.220 0.000 0.714 99 N CB -1.591 36.834 38.487 -0.103 0.000 0.959 99 N HN 0.575 nan 8.380 nan 0.000 0.544 100 Y N 0.364 120.656 120.300 -0.013 0.000 2.526 100 Y HA 0.166 4.715 4.550 -0.001 0.000 0.330 100 Y C 1.395 177.087 175.900 -0.346 0.000 1.156 100 Y CA 0.146 58.098 58.100 -0.247 0.000 1.419 100 Y CB 0.631 38.921 38.460 -0.283 0.000 1.250 100 Y HN 0.076 nan 8.280 nan 0.000 0.540 101 Q N 2.860 122.349 119.800 -0.519 0.000 2.389 101 Q HA 0.579 4.919 4.340 0.001 0.000 0.277 101 Q C -1.721 173.658 176.000 -1.035 0.000 1.082 101 Q CA -0.890 54.554 55.803 -0.600 0.000 0.810 101 Q CB 2.574 31.022 28.738 -0.482 0.000 1.374 101 Q HN 0.552 nan 8.270 nan 0.000 0.422 102 F N 0.343 120.014 119.950 -0.465 0.000 2.588 102 F HA 0.605 5.132 4.527 -0.001 0.000 0.310 102 F C -0.735 174.853 175.800 -0.354 0.000 1.082 102 F CA -0.562 57.312 58.000 -0.210 0.000 0.929 102 F CB 1.770 40.752 39.000 -0.030 0.000 1.254 102 F HN 0.355 nan 8.300 nan 0.000 0.455 103 W N 2.406 123.838 121.300 0.221 0.000 2.962 103 W HA 0.661 5.322 4.660 0.001 0.000 0.341 103 W C -1.338 175.366 176.519 0.309 0.000 1.155 103 W CA -0.871 56.613 57.345 0.231 0.000 1.165 103 W CB 2.534 32.104 29.460 0.183 0.000 1.435 103 W HN 0.213 nan 8.180 nan 0.000 0.546 104 I N 1.276 122.164 120.570 0.530 0.000 2.569 104 I HA 0.218 4.388 4.170 0.001 0.000 0.296 104 I C -0.499 175.827 176.117 0.348 0.000 1.028 104 I CA -0.485 61.047 61.300 0.386 0.000 1.082 104 I CB 2.033 40.173 38.000 0.233 0.000 1.264 104 I HN 0.354 nan 8.210 nan 0.000 0.429 105 Q N 8.152 128.095 119.800 0.240 0.000 2.558 105 Q HA 0.486 4.826 4.340 0.001 0.000 0.252 105 Q C -2.534 173.478 176.000 0.019 0.000 1.015 105 Q CA -1.977 53.830 55.803 0.007 0.000 0.720 105 Q CB 1.447 30.046 28.738 -0.232 0.000 1.215 105 Q HN 0.308 nan 8.270 nan 0.000 0.500 106 P HA 0.008 nan 4.420 nan 0.000 0.264 106 P C 0.592 177.890 177.300 -0.003 0.000 1.193 106 P CA 1.275 64.387 63.100 0.019 0.000 0.763 106 P CB 0.750 32.460 31.700 0.017 0.000 0.810 107 G N 3.207 112.012 108.800 0.008 0.000 2.196 107 G HA2 -0.234 3.726 3.960 0.001 0.000 0.268 107 G HA3 -0.234 3.726 3.960 0.001 0.000 0.268 107 G C 0.948 175.848 174.900 -0.000 0.000 0.975 107 G CA 0.597 45.698 45.100 0.001 0.000 0.648 107 G HN 1.059 nan 8.290 nan 0.000 0.538 108 G N -1.796 107.006 108.800 0.003 0.000 2.148 108 G HA2 0.169 4.129 3.960 0.001 0.000 0.254 108 G HA3 0.169 4.129 3.960 0.001 0.000 0.254 108 G C 0.702 175.610 174.900 0.013 0.000 0.981 108 G CA 1.793 46.912 45.100 0.032 0.000 0.670 108 G HN 2.664 nan 8.290 nan 0.000 0.528 109 T N -3.085 111.425 114.554 -0.073 0.000 2.901 109 T HA 0.950 5.300 4.350 0.001 0.000 0.293 109 T C 0.809 175.398 174.700 -0.184 0.000 1.084 109 T CA 0.551 62.574 62.100 -0.129 0.000 1.008 109 T CB 2.341 71.161 68.868 -0.081 0.000 1.170 109 T HN 2.299 nan 8.240 nan 0.000 0.509 110 G N 1.005 109.685 108.800 -0.200 0.000 2.660 110 G HA2 0.011 3.972 3.960 0.001 0.000 0.215 110 G HA3 0.011 3.972 3.960 0.001 0.000 0.215 110 G C -0.206 174.532 174.900 -0.269 0.000 1.345 110 G CA -0.390 44.602 45.100 -0.179 0.000 0.877 110 G HN 1.254 nan 8.290 nan 0.000 0.549 111 S N -0.298 115.300 115.700 -0.170 0.000 2.585 111 S HA 0.571 5.042 4.470 0.001 0.000 0.273 111 S C -0.038 174.459 174.600 -0.172 0.000 1.339 111 S CA -0.061 58.063 58.200 -0.127 0.000 1.028 111 S CB 0.566 63.762 63.200 -0.007 0.000 0.906 111 S HN 0.526 nan 8.310 nan 0.000 0.528 112 F N 1.752 121.735 119.950 0.055 0.000 2.420 112 F HA 0.275 4.804 4.527 0.002 0.000 0.352 112 F C 0.948 176.899 175.800 0.251 0.000 1.108 112 F CA -0.271 57.812 58.000 0.138 0.000 1.162 112 F CB 0.594 39.609 39.000 0.025 0.000 1.118 112 F HN 0.431 nan 8.300 nan 0.000 0.510 113 Q N 2.406 122.481 119.800 0.459 0.000 2.271 113 Q HA 0.635 4.975 4.340 0.001 0.000 0.258 113 Q C -0.282 175.965 176.000 0.412 0.000 0.936 113 Q CA -1.058 54.969 55.803 0.374 0.000 0.909 113 Q CB 1.854 30.719 28.738 0.212 0.000 1.253 113 Q HN 0.764 nan 8.270 nan 0.000 0.440 114 A N 2.178 125.167 122.820 0.282 0.000 2.540 114 A HA 0.321 4.642 4.320 0.001 0.000 0.239 114 A C -0.385 177.183 177.584 -0.027 0.000 1.061 114 A CA -0.098 51.864 52.037 -0.125 0.000 0.758 114 A CB 0.452 19.350 19.000 -0.170 0.000 0.991 114 A HN 0.509 nan 8.150 nan 0.000 0.502 115 V N 2.908 122.785 119.914 -0.061 0.000 2.876 115 V HA 0.387 4.507 4.120 0.001 0.000 0.312 115 V C -0.816 175.320 176.094 0.069 0.000 1.085 115 V CA -0.922 61.406 62.300 0.047 0.000 0.945 115 V CB 2.065 33.958 31.823 0.117 0.000 1.017 115 V HN 1.007 nan 8.190 nan 0.000 0.428 116 D N 3.197 123.634 120.400 0.061 0.000 2.357 116 D HA 0.335 4.975 4.640 0.001 0.000 0.242 116 D C -0.870 175.520 176.300 0.151 0.000 1.153 116 D CA 0.765 54.800 54.000 0.057 0.000 0.918 116 D CB 0.984 41.774 40.800 -0.018 0.000 1.181 116 D HN 0.638 nan 8.370 nan 0.000 0.435 117 Y N -1.812 118.505 120.300 0.028 0.000 2.581 117 Y HA 0.535 5.085 4.550 -0.001 0.000 0.345 117 Y C -1.088 174.794 175.900 -0.031 0.000 1.036 117 Y CA -1.168 56.917 58.100 -0.026 0.000 1.042 117 Y CB 1.417 39.860 38.460 -0.029 0.000 1.289 117 Y HN 0.075 nan 8.280 nan 0.000 0.471 118 N N 2.338 121.030 118.700 -0.012 0.000 2.258 118 N HA 0.431 5.171 4.740 0.001 0.000 0.299 118 N C -1.468 174.046 175.510 0.008 0.000 1.047 118 N CA -0.588 52.414 53.050 -0.080 0.000 0.814 118 N CB 2.797 41.233 38.487 -0.084 0.000 1.413 118 N HN 0.714 nan 8.380 nan 0.000 0.478 119 I N 1.629 122.208 120.570 0.015 0.000 2.308 119 I HA 0.031 4.202 4.170 0.001 0.000 0.293 119 I C 1.753 177.843 176.117 -0.045 0.000 1.078 119 I CA 0.015 61.313 61.300 -0.003 0.000 1.292 119 I CB 0.582 38.607 38.000 0.042 0.000 1.423 119 I HN 0.613 nan 8.210 nan 0.000 0.493 120 T N 1.732 116.241 114.554 -0.075 0.000 3.065 120 T HA 0.127 4.478 4.350 0.001 0.000 0.252 120 T C 0.445 175.106 174.700 -0.064 0.000 1.099 120 T CA 0.070 62.127 62.100 -0.071 0.000 1.063 120 T CB 0.269 69.086 68.868 -0.086 0.000 0.948 120 T HN 0.624 nan 8.240 nan 0.000 0.506 121 Q N -0.174 119.586 119.800 -0.067 0.000 2.545 121 Q HA 0.417 4.757 4.340 0.001 0.000 0.273 121 Q C -2.072 173.895 176.000 -0.056 0.000 0.975 121 Q CA -0.818 54.951 55.803 -0.056 0.000 0.876 121 Q CB 1.654 30.355 28.738 -0.061 0.000 1.472 121 Q HN 0.222 nan 8.270 nan 0.000 0.389 122 K N 0.706 121.083 120.400 -0.038 0.000 2.208 122 K HA 0.853 5.173 4.320 0.001 0.000 0.247 122 K C -0.456 176.125 176.600 -0.031 0.000 0.953 122 K CA -0.633 55.636 56.287 -0.030 0.000 0.837 122 K CB 2.070 34.564 32.500 -0.009 0.000 1.131 122 K HN 0.702 nan 8.250 nan 0.000 0.431 123 G N 0.066 108.848 108.800 -0.030 0.000 3.021 123 G HA2 0.607 4.567 3.960 0.001 0.000 0.290 123 G HA3 0.607 4.567 3.960 0.001 0.000 0.290 123 G C -1.341 173.557 174.900 -0.003 0.000 1.291 123 G CA -0.460 44.624 45.100 -0.026 0.000 0.834 123 G HN 0.415 nan 8.290 nan 0.000 0.564 124 T N 0.693 115.251 114.554 0.006 0.000 2.952 124 T HA 0.616 4.967 4.350 0.001 0.000 0.305 124 T C -1.299 173.434 174.700 0.055 0.000 1.064 124 T CA -0.627 61.492 62.100 0.033 0.000 1.008 124 T CB 2.098 70.982 68.868 0.027 0.000 1.078 124 T HN 0.863 nan 8.240 nan 0.000 0.459 125 D N -0.425 120.029 120.400 0.090 0.000 2.801 125 D HA 0.334 4.975 4.640 0.001 0.000 0.277 125 D C 1.386 177.742 176.300 0.094 0.000 1.125 125 D CA -0.441 53.628 54.000 0.115 0.000 1.102 125 D CB -0.210 40.714 40.800 0.208 0.000 1.400 125 D HN 0.439 nan 8.370 nan 0.000 0.601 126 T N -2.609 111.996 114.554 0.084 0.000 2.977 126 T HA -0.091 4.259 4.350 0.001 0.000 0.271 126 T C 0.690 175.437 174.700 0.078 0.000 1.105 126 T CA 0.829 62.967 62.100 0.063 0.000 1.116 126 T CB -0.479 68.414 68.868 0.041 0.000 0.878 126 T HN 0.360 nan 8.240 nan 0.000 0.509 127 N N 1.174 119.937 118.700 0.106 0.000 2.236 127 N HA 0.359 5.100 4.740 0.001 0.000 0.196 127 N C 1.212 176.847 175.510 0.209 0.000 1.114 127 N CA 0.693 53.841 53.050 0.163 0.000 0.859 127 N CB 1.003 39.582 38.487 0.154 0.000 0.982 127 N HN 0.691 nan 8.380 nan 0.000 0.493 128 G N 0.314 109.192 108.800 0.131 0.000 2.443 128 G HA2 -0.233 3.728 3.960 0.001 0.000 0.209 128 G HA3 -0.233 3.728 3.960 0.001 0.000 0.209 128 G C -0.687 174.258 174.900 0.075 0.000 1.176 128 G CA -0.530 44.621 45.100 0.085 0.000 1.074 128 G HN 0.107 nan 8.290 nan 0.000 0.577 129 T N 1.871 116.454 114.554 0.048 0.000 2.908 129 T HA 0.464 4.814 4.350 0.001 0.000 0.301 129 T C 0.915 175.660 174.700 0.074 0.000 1.019 129 T CA 1.225 63.353 62.100 0.047 0.000 1.152 129 T CB 0.438 69.326 68.868 0.033 0.000 0.966 129 T HN 1.418 nan 8.240 nan 0.000 0.540 130 T N 1.429 116.015 114.554 0.052 0.000 2.918 130 T HA 0.740 5.091 4.350 0.001 0.000 0.286 130 T C -0.532 174.165 174.700 -0.006 0.000 1.026 130 T CA -1.106 61.021 62.100 0.046 0.000 1.031 130 T CB 0.830 69.704 68.868 0.011 0.000 1.046 130 T HN 0.404 nan 8.240 nan 0.000 0.479 131 L N 1.718 122.920 121.223 -0.034 0.000 2.362 131 L HA 0.505 4.845 4.340 0.001 0.000 0.275 131 L C -0.948 175.820 176.870 -0.170 0.000 0.998 131 L CA -1.149 53.636 54.840 -0.092 0.000 0.820 131 L CB 1.951 43.940 42.059 -0.116 0.000 1.270 131 L HN 0.627 nan 8.230 nan 0.000 0.415 132 D N 3.965 124.257 120.400 -0.179 0.000 2.313 132 D HA 0.479 5.120 4.640 0.001 0.000 0.239 132 D C -0.364 175.741 176.300 -0.325 0.000 1.142 132 D CA 0.221 54.071 54.000 -0.249 0.000 0.847 132 D CB 1.643 42.338 40.800 -0.175 0.000 1.082 132 D HN 0.241 nan 8.370 nan 0.000 0.480 133 I N 1.805 122.011 120.570 -0.606 0.000 2.362 133 I HA 0.448 4.618 4.170 0.001 0.000 0.289 133 I C -0.033 175.723 176.117 -0.603 0.000 0.994 133 I CA -0.790 60.109 61.300 -0.668 0.000 1.158 133 I CB 1.650 39.029 38.000 -1.036 0.000 1.315 133 I HN 0.286 nan 8.210 nan 0.000 0.451 134 A N 8.143 130.797 122.820 -0.276 0.000 2.288 134 A HA 0.854 5.175 4.320 0.001 0.000 0.320 134 A C -0.618 176.916 177.584 -0.085 0.000 1.217 134 A CA -0.388 51.556 52.037 -0.155 0.000 0.840 134 A CB 0.554 19.490 19.000 -0.107 0.000 1.179 134 A HN 0.683 nan 8.150 nan 0.000 0.504 135 I N 1.652 122.201 120.570 -0.036 0.000 2.499 135 I HA 0.199 4.369 4.170 0.001 0.000 0.288 135 I C 0.098 176.232 176.117 0.030 0.000 1.048 135 I CA -0.407 60.897 61.300 0.007 0.000 1.062 135 I CB 2.353 40.358 38.000 0.009 0.000 1.238 135 I HN 0.538 nan 8.210 nan 0.000 0.426 136 S N 6.657 122.376 115.700 0.031 0.000 2.516 136 S HA 0.423 4.894 4.470 0.001 0.000 0.282 136 S C -0.204 174.428 174.600 0.055 0.000 1.286 136 S CA -0.296 57.925 58.200 0.035 0.000 1.066 136 S CB 0.148 63.365 63.200 0.028 0.000 0.884 136 S HN 0.282 nan 8.310 nan 0.000 0.491 137 L N 5.381 126.637 121.223 0.055 0.000 2.325 137 L HA 0.378 4.719 4.340 0.001 0.000 0.278 137 L C -1.663 175.239 176.870 0.054 0.000 1.023 137 L CA -2.174 52.705 54.840 0.064 0.000 0.811 137 L CB 1.329 43.428 42.059 0.067 0.000 1.249 137 L HN 0.389 nan 8.230 nan 0.000 0.431 138 P HA -0.033 nan 4.420 nan 0.000 0.217 138 P C 0.171 177.495 177.300 0.040 0.000 1.151 138 P CA 0.869 63.996 63.100 0.044 0.000 0.828 138 P CB 0.193 31.920 31.700 0.045 0.000 0.788 139 T N -4.771 109.809 114.554 0.043 0.000 2.896 139 T HA 0.356 4.707 4.350 0.001 0.000 0.297 139 T C 0.955 175.681 174.700 0.043 0.000 1.108 139 T CA -0.433 61.690 62.100 0.038 0.000 1.004 139 T CB 1.680 70.566 68.868 0.029 0.000 1.159 139 T HN -0.134 nan 8.240 nan 0.000 0.499 140 V N -0.246 119.692 119.914 0.039 0.000 2.594 140 V HA -0.056 4.064 4.120 0.001 0.000 0.253 140 V C 1.618 177.732 176.094 0.033 0.000 1.069 140 V CA 1.795 64.118 62.300 0.039 0.000 1.082 140 V CB -1.406 30.435 31.823 0.030 0.000 0.680 140 V HN 0.954 nan 8.190 nan 0.000 0.469 141 N N 0.319 119.035 118.700 0.026 0.000 2.313 141 N HA 0.067 4.808 4.740 0.001 0.000 0.207 141 N C 0.238 175.766 175.510 0.030 0.000 1.141 141 N CA 0.210 53.273 53.050 0.022 0.000 0.830 141 N CB -0.402 38.092 38.487 0.011 0.000 1.008 141 N HN 0.484 nan 8.380 nan 0.000 0.481 142 S N 1.091 116.818 115.700 0.046 0.000 2.549 142 S HA 0.203 4.674 4.470 0.001 0.000 0.279 142 S C 0.376 175.026 174.600 0.083 0.000 1.321 142 S CA -0.449 57.789 58.200 0.065 0.000 1.054 142 S CB 0.551 63.798 63.200 0.079 0.000 0.899 142 S HN 0.187 nan 8.310 nan 0.000 0.497 143 I N 3.458 124.094 120.570 0.110 0.000 2.396 143 I HA 0.332 4.503 4.170 0.001 0.000 0.292 143 I C 0.191 176.473 176.117 0.275 0.000 0.999 143 I CA -0.386 61.009 61.300 0.158 0.000 1.310 143 I CB 0.637 38.722 38.000 0.141 0.000 1.404 143 I HN 0.518 nan 8.210 nan 0.000 0.496 144 I N 5.876 126.594 120.570 0.246 0.000 2.336 144 I HA 0.344 4.515 4.170 0.001 0.000 0.292 144 I C 0.519 176.814 176.117 0.296 0.000 0.991 144 I CA -0.553 60.912 61.300 0.275 0.000 1.227 144 I CB 1.084 39.170 38.000 0.143 0.000 1.366 144 I HN 0.502 nan 8.210 nan 0.000 0.466 145 R N 4.892 125.579 120.500 0.312 0.000 2.346 145 R HA 0.677 5.017 4.340 0.001 0.000 0.311 145 R C -0.508 175.794 176.300 0.004 0.000 0.983 145 R CA -0.433 55.657 56.100 -0.016 0.000 0.880 145 R CB 1.498 31.544 30.300 -0.423 0.000 1.100 145 R HN 0.829 nan 8.270 nan 0.000 0.453 146 G N 1.351 109.839 108.800 -0.520 0.000 2.495 146 G HA2 0.444 4.404 3.960 0.001 0.000 0.318 146 G HA3 0.444 4.404 3.960 0.001 0.000 0.318 146 G C -1.218 173.219 174.900 -0.770 0.000 1.257 146 G CA -0.548 44.121 45.100 -0.719 0.000 0.962 146 G HN 0.644 nan 8.290 nan 0.000 0.483 147 S N 0.670 116.149 115.700 -0.368 0.000 2.570 147 S HA 0.858 5.329 4.470 0.001 0.000 0.286 147 S C -0.425 174.139 174.600 -0.061 0.000 1.099 147 S CA -0.718 57.391 58.200 -0.153 0.000 0.913 147 S CB 1.948 65.141 63.200 -0.013 0.000 1.085 147 S HN 1.443 nan 8.310 nan 0.000 0.480 148 M N 0.923 120.563 119.600 0.067 0.000 2.562 148 M HA 0.608 5.089 4.480 0.001 0.000 0.281 148 M C -2.131 174.246 176.300 0.129 0.000 1.195 148 M CA -0.865 54.489 55.300 0.090 0.000 0.888 148 M CB 1.319 34.052 32.600 0.221 0.000 1.731 148 M HN 0.606 nan 8.290 nan 0.000 0.493 149 F N 2.153 122.074 119.950 -0.048 0.000 2.396 149 F HA 0.688 5.213 4.527 -0.003 0.000 0.343 149 F C -1.137 174.666 175.800 0.005 0.000 1.104 149 F CA -0.256 57.731 58.000 -0.022 0.000 1.161 149 F CB 1.337 40.311 39.000 -0.044 0.000 1.146 149 F HN 0.384 nan 8.300 nan 0.000 0.522 150 V N 7.197 126.740 119.914 -0.619 0.000 2.350 150 V HA 0.147 4.267 4.120 0.001 0.000 0.285 150 V C 0.646 176.371 176.094 -0.615 0.000 1.014 150 V CA -0.496 61.570 62.300 -0.390 0.000 0.831 150 V CB 1.100 32.794 31.823 -0.215 0.000 1.000 150 V HN 0.869 nan 8.190 nan 0.000 0.433 151 E N 6.875 126.925 120.200 -0.250 0.000 2.038 151 E HA -0.119 4.232 4.350 0.001 0.000 0.195 151 E C -0.458 176.101 176.600 -0.067 0.000 1.000 151 E CA 2.146 58.506 56.400 -0.066 0.000 0.803 151 E CB -0.517 29.276 29.700 0.154 0.000 0.750 151 E HN 0.625 nan 8.360 nan 0.000 0.448 152 P HA -0.115 nan 4.420 nan 0.000 0.223 152 P C 1.096 178.343 177.300 -0.088 0.000 1.151 152 P CA 1.239 64.315 63.100 -0.039 0.000 0.787 152 P CB -0.037 31.628 31.700 -0.057 0.000 0.788 153 M N -1.497 118.010 119.600 -0.155 0.000 2.506 153 M HA 0.140 4.621 4.480 0.001 0.000 0.260 153 M C 1.273 177.477 176.300 -0.160 0.000 1.104 153 M CA 1.042 56.249 55.300 -0.156 0.000 1.112 153 M CB -0.643 31.848 32.600 -0.182 0.000 1.401 153 M HN 0.013 nan 8.290 nan 0.000 0.473 154 G N 3.043 111.708 108.800 -0.226 0.000 2.225 154 G HA2 -0.292 3.669 3.960 0.001 0.000 0.267 154 G HA3 -0.292 3.669 3.960 0.001 0.000 0.267 154 G C 0.039 174.895 174.900 -0.074 0.000 1.024 154 G CA 0.914 45.959 45.100 -0.091 0.000 0.784 154 G HN 0.619 nan 8.290 nan 0.000 0.507 155 R N -1.477 118.787 120.500 -0.394 0.000 2.712 155 R HA 0.587 4.927 4.340 0.001 0.000 0.272 155 R C -0.313 175.865 176.300 -0.203 0.000 1.032 155 R CA -0.624 55.415 56.100 -0.102 0.000 0.874 155 R CB 0.680 30.974 30.300 -0.010 0.000 1.256 155 R HN 0.375 nan 8.270 nan 0.000 0.468 156 E N 1.358 121.613 120.200 0.092 0.000 2.349 156 E HA 0.467 4.818 4.350 0.001 0.000 0.262 156 E C -0.234 176.386 176.600 0.034 0.000 1.088 156 E CA -1.020 55.435 56.400 0.092 0.000 0.899 156 E CB 1.735 31.532 29.700 0.162 0.000 1.044 156 E HN 0.512 nan 8.360 nan 0.000 0.420 157 V N -0.895 119.050 119.914 0.051 0.000 2.914 157 V HA 0.742 4.863 4.120 0.001 0.000 0.314 157 V C -0.697 175.436 176.094 0.065 0.000 1.084 157 V CA -0.956 61.392 62.300 0.080 0.000 0.963 157 V CB 1.790 33.690 31.823 0.128 0.000 1.025 157 V HN 0.586 nan 8.190 nan 0.000 0.432 158 V N 4.063 123.981 119.914 0.007 0.000 2.638 158 V HA 0.792 4.912 4.120 0.001 0.000 0.306 158 V C -0.566 175.389 176.094 -0.233 0.000 1.052 158 V CA -0.298 61.868 62.300 -0.225 0.000 0.885 158 V CB 1.212 32.833 31.823 -0.338 0.000 0.999 158 V HN 1.153 nan 8.190 nan 0.000 0.424 159 F N 2.414 122.086 119.950 -0.464 0.000 2.685 159 F HA 0.891 5.418 4.527 0.000 0.000 0.315 159 F C -1.816 173.570 175.800 -0.689 0.000 1.126 159 F CA -1.468 56.235 58.000 -0.495 0.000 0.950 159 F CB 1.561 40.472 39.000 -0.147 0.000 1.360 159 F HN 0.336 nan 8.300 nan 0.000 0.469 160 Y N 1.429 121.837 120.300 0.179 0.000 2.446 160 Y HA 0.786 5.337 4.550 0.002 0.000 0.345 160 Y C -0.687 175.278 175.900 0.109 0.000 0.984 160 Y CA -1.151 56.987 58.100 0.063 0.000 1.058 160 Y CB 1.958 40.413 38.460 -0.008 0.000 1.220 160 Y HN 0.526 nan 8.280 nan 0.000 0.455 161 L N 2.629 123.959 121.223 0.178 0.000 2.354 161 L HA 0.877 5.217 4.340 0.001 0.000 0.264 161 L C -0.729 176.171 176.870 0.050 0.000 1.008 161 L CA -0.751 54.121 54.840 0.053 0.000 0.819 161 L CB 2.483 44.449 42.059 -0.155 0.000 1.339 161 L HN 0.806 nan 8.230 nan 0.000 0.420 162 S N 0.234 115.952 115.700 0.030 0.000 2.552 162 S HA 0.762 5.232 4.470 0.001 0.000 0.272 162 S C -0.787 173.835 174.600 0.036 0.000 1.150 162 S CA -0.832 57.390 58.200 0.036 0.000 0.849 162 S CB 1.493 64.709 63.200 0.027 0.000 1.113 162 S HN 0.800 nan 8.310 nan 0.000 0.458 163 A N 1.539 124.385 122.820 0.044 0.000 2.445 163 A HA 0.652 4.972 4.320 0.001 0.000 0.242 163 A C 0.730 178.333 177.584 0.031 0.000 1.075 163 A CA 0.043 52.108 52.037 0.047 0.000 0.777 163 A CB -0.030 19.001 19.000 0.051 0.000 1.013 163 A HN 1.433 nan 8.150 nan 0.000 0.493 164 S N 0.087 115.806 115.700 0.033 0.000 2.566 164 S HA -0.004 4.467 4.470 0.001 0.000 0.280 164 S C 1.149 175.747 174.600 -0.003 0.000 1.343 164 S CA 0.227 58.437 58.200 0.018 0.000 1.036 164 S CB 0.125 63.338 63.200 0.022 0.000 0.866 164 S HN 0.684 nan 8.310 nan 0.000 0.526 165 E N 1.880 122.075 120.200 -0.009 0.000 2.268 165 E HA -0.008 4.342 4.350 0.001 0.000 0.195 165 E C 0.035 176.607 176.600 -0.047 0.000 0.995 165 E CA 0.562 56.947 56.400 -0.025 0.000 0.836 165 E CB -0.050 29.640 29.700 -0.017 0.000 0.763 165 E HN 0.548 nan 8.360 nan 0.000 0.491 166 L N 2.015 123.216 121.223 -0.037 0.000 2.312 166 L HA 0.366 4.707 4.340 0.001 0.000 0.281 166 L C 0.283 177.109 176.870 -0.072 0.000 1.070 166 L CA -0.687 54.124 54.840 -0.048 0.000 0.805 166 L CB 0.899 42.946 42.059 -0.020 0.000 1.174 166 L HN -0.005 nan 8.230 nan 0.000 0.434 167 I N 0.708 121.205 120.570 -0.122 0.000 2.607 167 I HA 0.602 4.773 4.170 0.001 0.000 0.305 167 I C -0.504 175.603 176.117 -0.017 0.000 0.995 167 I CA -0.537 60.670 61.300 -0.154 0.000 1.148 167 I CB 1.716 39.398 38.000 -0.529 0.000 1.323 167 I HN 0.695 nan 8.210 nan 0.000 0.461 168 Q N 2.770 122.621 119.800 0.084 0.000 2.553 168 Q HA 0.517 4.858 4.340 0.001 0.000 0.293 168 Q C -1.571 174.543 176.000 0.189 0.000 1.038 168 Q CA -1.271 54.599 55.803 0.111 0.000 0.777 168 Q CB 1.904 30.687 28.738 0.075 0.000 1.487 168 Q HN 0.584 nan 8.270 nan 0.000 0.426 169 K N 1.112 121.594 120.400 0.137 0.000 2.412 169 K HA 0.057 4.378 4.320 0.001 0.000 0.281 169 K C -0.901 175.779 176.600 0.133 0.000 1.027 169 K CA -0.114 56.254 56.287 0.136 0.000 0.989 169 K CB 0.222 32.768 32.500 0.076 0.000 0.935 169 K HN 0.440 nan 8.250 nan 0.000 0.475 170 Y N 1.937 122.272 120.300 0.058 0.000 2.465 170 Y HA 0.019 4.569 4.550 0.000 0.000 0.331 170 Y C -0.453 175.461 175.900 0.023 0.000 1.102 170 Y CA 0.443 58.568 58.100 0.042 0.000 1.358 170 Y CB 0.688 39.164 38.460 0.026 0.000 1.213 170 Y HN 0.441 nan 8.280 nan 0.000 0.525 171 S N 3.906 119.142 115.700 -0.774 0.000 2.532 171 S HA 0.866 5.337 4.470 0.001 0.000 0.299 171 S C -0.269 173.787 174.600 -0.907 0.000 1.105 171 S CA -0.093 57.728 58.200 -0.631 0.000 1.018 171 S CB 1.452 64.485 63.200 -0.280 0.000 1.021 171 S HN 1.253 nan 8.310 nan 0.000 0.483 172 G N 2.300 110.759 108.800 -0.568 0.000 2.350 172 G HA2 0.086 4.046 3.960 0.001 0.000 0.282 172 G HA3 0.086 4.046 3.960 0.001 0.000 0.282 172 G C -0.954 173.971 174.900 0.041 0.000 1.314 172 G CA -0.438 44.499 45.100 -0.272 0.000 0.915 172 G HN 0.622 nan 8.290 nan 0.000 0.499 173 N N -0.570 118.198 118.700 0.113 0.000 2.235 173 N HA 0.167 4.908 4.740 0.001 0.000 0.231 173 N C 0.522 176.089 175.510 0.095 0.000 1.177 173 N CA -0.218 52.888 53.050 0.094 0.000 0.874 173 N CB 0.254 38.754 38.487 0.021 0.000 1.097 173 N HN 0.571 nan 8.380 nan 0.000 0.518 174 M N 1.056 120.761 119.600 0.176 0.000 2.243 174 M HA 0.224 4.705 4.480 0.001 0.000 0.341 174 M C -0.096 176.179 176.300 -0.042 0.000 1.130 174 M CA 0.035 55.348 55.300 0.023 0.000 1.162 174 M CB 1.189 33.767 32.600 -0.036 0.000 1.497 174 M HN -0.036 nan 8.290 nan 0.000 0.456 175 L N 2.578 123.756 121.223 -0.074 0.000 2.272 175 L HA 0.480 4.821 4.340 0.001 0.000 0.289 175 L C 0.229 177.035 176.870 -0.106 0.000 1.032 175 L CA -0.818 53.978 54.840 -0.073 0.000 0.810 175 L CB 1.282 43.308 42.059 -0.055 0.000 1.205 175 L HN 0.754 nan 8.230 nan 0.000 0.422 176 A N 3.052 125.806 122.820 -0.111 0.000 2.450 176 A HA 0.230 4.550 4.320 0.001 0.000 0.255 176 A C 0.653 178.185 177.584 -0.087 0.000 1.096 176 A CA -0.210 51.754 52.037 -0.121 0.000 0.778 176 A CB 0.542 19.471 19.000 -0.119 0.000 1.031 176 A HN 0.789 nan 8.150 nan 0.000 0.494 177 Q N 1.428 121.177 119.800 -0.085 0.000 2.378 177 Q HA 0.092 4.432 4.340 0.001 0.000 0.216 177 Q C 1.125 177.092 176.000 -0.056 0.000 0.892 177 Q CA 0.576 56.340 55.803 -0.066 0.000 0.931 177 Q CB 0.396 29.095 28.738 -0.065 0.000 1.086 177 Q HN 0.789 nan 8.270 nan 0.000 0.528 178 L N -1.342 119.845 121.223 -0.060 0.000 2.641 178 L HA 0.289 4.630 4.340 0.001 0.000 0.207 178 L C 0.018 176.857 176.870 -0.053 0.000 1.049 178 L CA 0.458 55.268 54.840 -0.050 0.000 0.866 178 L CB 0.861 42.892 42.059 -0.045 0.000 1.264 178 L HN -0.260 nan 8.230 nan 0.000 0.483 179 V N 1.498 121.372 119.914 -0.068 0.000 2.394 179 V HA 0.710 4.830 4.120 0.001 0.000 0.282 179 V C -0.291 175.765 176.094 -0.064 0.000 1.031 179 V CA 0.172 62.429 62.300 -0.071 0.000 0.881 179 V CB 0.682 32.447 31.823 -0.098 0.000 0.982 179 V HN 0.567 nan 8.190 nan 0.000 0.451 180 T N 0.000 114.523 114.554 -0.051 0.000 3.816 180 T HA 0.000 4.351 4.350 0.001 0.000 0.228 180 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 180 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 180 T HN 0.000 nan 8.240 nan 0.000 0.658