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 2fw9_1_A DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAF RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPI 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.601 174.600 0.001 0.000 1.055 20 S CA 0.000 58.202 58.200 0.003 0.000 1.107 20 S CB 0.000 63.201 63.200 0.002 0.000 0.593 21 A N 4.127 126.951 122.820 0.007 0.000 2.440 21 A HA 0.604 4.924 4.320 -0.000 0.000 0.251 21 A C -2.415 175.180 177.584 0.019 0.000 1.089 21 A CA -0.876 51.166 52.037 0.008 0.000 0.779 21 A CB -0.343 18.663 19.000 0.010 0.000 1.022 21 A HN 0.492 nan 8.150 nan 0.000 0.492 22 P HA 0.118 nan 4.420 nan 0.000 0.268 22 P C 0.572 177.907 177.300 0.059 0.000 1.204 22 P CA 0.153 63.281 63.100 0.047 0.000 0.768 22 P CB 0.994 32.725 31.700 0.052 0.000 0.842 23 V N 0.921 120.881 119.914 0.077 0.000 3.645 23 V HA 0.236 4.356 4.120 -0.000 0.000 0.275 23 V C 0.403 176.548 176.094 0.085 0.000 1.356 23 V CA 0.181 62.525 62.300 0.073 0.000 1.051 23 V CB 0.384 32.245 31.823 0.064 0.000 0.828 23 V HN 0.197 nan 8.190 nan 0.000 0.441 24 V N 1.091 121.072 119.914 0.112 0.000 2.709 24 V HA 0.875 4.994 4.120 -0.000 0.000 0.308 24 V C 0.342 176.537 176.094 0.169 0.000 1.062 24 V CA 0.053 62.422 62.300 0.116 0.000 0.901 24 V CB 1.566 33.433 31.823 0.074 0.000 1.003 24 V HN 0.391 nan 8.190 nan 0.000 0.425 25 G N 4.080 112.985 108.800 0.175 0.000 2.417 25 G HA2 0.732 4.692 3.960 -0.000 0.000 0.320 25 G HA3 0.732 4.692 3.960 -0.000 0.000 0.320 25 G C -0.924 174.088 174.900 0.188 0.000 1.204 25 G CA -0.475 44.772 45.100 0.244 0.000 0.923 25 G HN 0.609 nan 8.290 nan 0.000 0.466 26 I N 3.699 124.366 120.570 0.161 0.000 2.330 26 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 26 I C 0.067 176.214 176.117 0.050 0.000 1.001 26 I CA -0.649 60.719 61.300 0.112 0.000 1.193 26 I CB 1.363 39.450 38.000 0.146 0.000 1.345 26 I HN 0.431 nan 8.210 nan 0.000 0.461 27 I N 5.460 126.033 120.570 0.005 0.000 2.569 27 I HA 0.716 4.886 4.170 -0.000 0.000 0.296 27 I C -0.653 175.457 176.117 -0.012 0.000 1.028 27 I CA -0.805 60.444 61.300 -0.084 0.000 1.082 27 I CB 2.175 40.036 38.000 -0.231 0.000 1.264 27 I HN 0.578 nan 8.210 nan 0.000 0.429 28 M N 2.894 122.484 119.600 -0.016 0.000 2.550 28 M HA 0.581 5.061 4.480 -0.000 0.000 0.292 28 M C 0.368 176.664 176.300 -0.007 0.000 1.221 28 M CA -0.611 54.705 55.300 0.027 0.000 0.873 28 M CB 1.978 34.632 32.600 0.090 0.000 1.727 28 M HN 0.699 nan 8.290 nan 0.000 0.459 29 G N 1.419 110.228 108.800 0.015 0.000 2.450 29 G HA2 0.060 4.020 3.960 -0.000 0.000 0.220 29 G HA3 0.060 4.020 3.960 -0.000 0.000 0.220 29 G C 0.398 175.269 174.900 -0.049 0.000 1.130 29 G CA 1.143 46.233 45.100 -0.017 0.000 0.760 29 G HN 1.106 nan 8.290 nan 0.000 0.557 30 S N -2.918 112.782 115.700 -0.001 0.000 2.655 30 S HA 0.325 4.795 4.470 -0.000 0.000 0.266 30 S C 0.363 174.984 174.600 0.034 0.000 1.149 30 S CA 0.181 58.377 58.200 -0.007 0.000 0.818 30 S CB 1.301 64.504 63.200 0.005 0.000 1.130 30 S HN -0.001 nan 8.310 nan 0.000 0.476 31 Q N 1.679 121.491 119.800 0.019 0.000 2.181 31 Q HA -0.078 4.262 4.340 -0.000 0.000 0.205 31 Q C 1.953 178.026 176.000 0.122 0.000 0.980 31 Q CA 2.777 58.609 55.803 0.048 0.000 0.862 31 Q CB -0.724 28.019 28.738 0.008 0.000 0.905 31 Q HN 0.887 nan 8.270 nan 0.000 0.429 32 S N -0.717 115.037 115.700 0.091 0.000 2.442 32 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 32 S C 1.093 175.760 174.600 0.111 0.000 1.007 32 S CA 1.158 59.415 58.200 0.095 0.000 0.965 32 S CB -0.186 63.056 63.200 0.070 0.000 0.773 32 S HN 0.395 nan 8.310 nan 0.000 0.504 33 D N 0.119 120.595 120.400 0.127 0.000 2.347 33 D HA 0.011 4.651 4.640 -0.000 0.000 0.213 33 D C 1.311 177.716 176.300 0.175 0.000 0.985 33 D CA 0.166 54.241 54.000 0.125 0.000 0.879 33 D CB -0.393 40.473 40.800 0.111 0.000 0.919 33 D HN 0.607 nan 8.370 nan 0.000 0.526 34 W N 2.136 123.435 121.300 -0.003 0.000 2.338 34 W HA -0.253 4.407 4.660 -0.000 0.000 0.304 34 W C 1.836 178.342 176.519 -0.023 0.000 1.212 34 W CA 1.204 58.540 57.345 -0.015 0.000 1.264 34 W CB 0.274 29.721 29.460 -0.022 0.000 1.142 34 W HN -0.084 nan 8.180 nan 0.000 0.512 35 E N 0.226 120.379 120.200 -0.078 0.000 2.219 35 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 35 E C 1.850 178.334 176.600 -0.194 0.000 0.998 35 E CA 2.554 58.837 56.400 -0.195 0.000 0.818 35 E CB -0.525 29.157 29.700 -0.029 0.000 0.741 35 E HN 0.100 nan 8.360 nan 0.000 0.477 36 T N -0.117 114.386 114.554 -0.085 0.000 2.925 36 T HA 0.044 4.394 4.350 -0.000 0.000 0.245 36 T C 1.489 176.176 174.700 -0.023 0.000 1.025 36 T CA 0.968 63.086 62.100 0.029 0.000 1.149 36 T CB -0.032 68.861 68.868 0.042 0.000 0.866 36 T HN 0.108 nan 8.240 nan 0.000 0.437 37 M N 2.273 121.821 119.600 -0.087 0.000 2.460 37 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 37 M C 2.199 178.307 176.300 -0.319 0.000 1.071 37 M CA 0.922 56.178 55.300 -0.073 0.000 1.096 37 M CB -1.113 31.551 32.600 0.107 0.000 1.408 37 M HN 0.367 nan 8.290 nan 0.000 0.463 38 R N -0.545 119.411 120.500 -0.907 0.000 2.159 38 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 38 R C 1.565 177.479 176.300 -0.643 0.000 1.131 38 R CA 1.285 56.596 56.100 -1.315 0.000 0.982 38 R CB -0.908 28.312 30.300 -1.800 0.000 0.868 38 R HN 0.424 nan 8.270 nan 0.000 0.453 39 H N 0.774 119.657 119.070 -0.311 0.000 2.457 39 H HA 0.088 4.644 4.556 -0.000 0.000 0.294 39 H C 2.158 177.406 175.328 -0.133 0.000 1.064 39 H CA 1.457 57.401 56.048 -0.173 0.000 1.330 39 H CB 0.054 29.737 29.762 -0.131 0.000 1.395 39 H HN 0.467 nan 8.280 nan 0.000 0.541 40 A N 0.994 123.791 122.820 -0.039 0.000 1.897 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 40 A C 2.216 179.733 177.584 -0.113 0.000 1.181 40 A CA 1.574 53.572 52.037 -0.065 0.000 0.620 40 A CB -0.389 18.586 19.000 -0.040 0.000 0.821 40 A HN 0.390 nan 8.150 nan 0.000 0.443 41 D N 0.036 120.396 120.400 -0.066 0.000 2.104 41 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 41 D C 1.996 178.295 176.300 -0.002 0.000 0.994 41 D CA 1.883 55.892 54.000 0.015 0.000 0.830 41 D CB -0.199 40.764 40.800 0.272 0.000 0.959 41 D HN 0.320 nan 8.370 nan 0.000 0.452 42 A N 0.580 123.388 122.820 -0.020 0.000 1.908 42 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 42 A C 2.275 179.860 177.584 0.001 0.000 1.181 42 A CA 1.277 53.319 52.037 0.009 0.000 0.627 42 A CB -0.942 18.051 19.000 -0.011 0.000 0.818 42 A HN 0.443 nan 8.150 nan 0.000 0.445 43 L N -0.095 121.099 121.223 -0.047 0.000 2.017 43 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 43 L C 2.368 179.153 176.870 -0.141 0.000 1.073 43 L CA 1.848 56.628 54.840 -0.099 0.000 0.745 43 L CB -0.987 40.969 42.059 -0.171 0.000 0.894 43 L HN 0.459 nan 8.230 nan 0.000 0.432 44 L N -0.709 120.395 121.223 -0.197 0.000 2.046 44 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 44 L C 2.441 179.281 176.870 -0.050 0.000 1.077 44 L CA 1.723 56.424 54.840 -0.231 0.000 0.747 44 L CB -0.984 40.718 42.059 -0.594 0.000 0.896 44 L HN 0.260 nan 8.230 nan 0.000 0.432 45 T N -0.990 113.596 114.554 0.053 0.000 2.746 45 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 45 T C 1.773 176.522 174.700 0.082 0.000 1.039 45 T CA 1.511 63.702 62.100 0.151 0.000 1.142 45 T CB -0.115 68.858 68.868 0.176 0.000 0.866 45 T HN 0.382 nan 8.240 nan 0.000 0.444 46 E N 0.697 120.932 120.200 0.058 0.000 2.085 46 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 46 E C 1.589 178.229 176.600 0.067 0.000 0.994 46 E CA 0.921 57.369 56.400 0.079 0.000 0.801 46 E CB -0.174 29.595 29.700 0.114 0.000 0.743 46 E HN 0.436 nan 8.360 nan 0.000 0.453 47 L N 0.627 121.856 121.223 0.010 0.000 2.612 47 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 47 L C -0.067 176.809 176.870 0.011 0.000 1.140 47 L CA 0.185 55.023 54.840 -0.004 0.000 0.896 47 L CB -0.186 41.819 42.059 -0.090 0.000 1.065 47 L HN 0.146 nan 8.230 nan 0.000 0.447 48 E N 0.680 120.902 120.200 0.036 0.000 2.320 48 E HA -0.220 4.130 4.350 -0.000 0.000 0.234 48 E C -0.223 176.404 176.600 0.045 0.000 1.183 48 E CA 0.251 56.680 56.400 0.048 0.000 0.713 48 E CB -1.291 28.431 29.700 0.037 0.000 1.226 48 E HN 0.457 nan 8.360 nan 0.000 0.382 49 I N 1.023 121.630 120.570 0.061 0.000 2.307 49 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 49 I C -2.106 174.120 176.117 0.182 0.000 1.021 49 I CA -2.274 59.065 61.300 0.065 0.000 1.224 49 I CB 0.929 38.931 38.000 0.003 0.000 1.376 49 I HN -0.181 nan 8.210 nan 0.000 0.470 50 P HA 0.043 nan 4.420 nan 0.000 0.263 50 P C -0.970 176.431 177.300 0.168 0.000 1.195 50 P CA 0.564 63.725 63.100 0.102 0.000 0.762 50 P CB 0.287 32.014 31.700 0.045 0.000 0.799 51 H N 1.016 120.103 119.070 0.028 0.000 2.990 51 H HA 0.512 5.068 4.556 -0.000 0.000 0.336 51 H C -1.252 174.105 175.328 0.047 0.000 1.306 51 H CA -1.062 55.010 56.048 0.041 0.000 1.118 51 H CB 1.560 31.348 29.762 0.043 0.000 1.856 51 H HN 0.432 nan 8.280 nan 0.000 0.538 52 E N 0.884 121.149 120.200 0.108 0.000 2.256 52 E HA 0.561 4.911 4.350 -0.000 0.000 0.267 52 E C -1.199 175.486 176.600 0.142 0.000 0.892 52 E CA -1.178 55.251 56.400 0.048 0.000 0.775 52 E CB 2.443 32.193 29.700 0.083 0.000 1.207 52 E HN 0.507 nan 8.360 nan 0.000 0.420 53 T N 3.017 117.615 114.554 0.072 0.000 2.847 53 T HA 0.484 4.834 4.350 -0.000 0.000 0.291 53 T C -0.473 174.205 174.700 -0.037 0.000 0.998 53 T CA -0.552 61.597 62.100 0.082 0.000 0.967 53 T CB 0.307 69.254 68.868 0.130 0.000 0.954 53 T HN 0.366 nan 8.240 nan 0.000 0.441 54 L N 2.544 123.729 121.223 -0.063 0.000 2.359 54 L HA 0.686 5.026 4.340 -0.000 0.000 0.256 54 L C -0.773 176.012 176.870 -0.142 0.000 1.026 54 L CA -1.311 53.449 54.840 -0.133 0.000 0.828 54 L CB 2.133 44.080 42.059 -0.188 0.000 1.406 54 L HN 0.483 nan 8.230 nan 0.000 0.413 55 I N 1.622 122.102 120.570 -0.150 0.000 2.354 55 I HA 0.486 4.655 4.170 -0.000 0.000 0.292 55 I C -1.015 175.006 176.117 -0.160 0.000 0.989 55 I CA -0.680 60.542 61.300 -0.130 0.000 1.188 55 I CB 1.823 39.753 38.000 -0.117 0.000 1.342 55 I HN 0.143 nan 8.210 nan 0.000 0.457 56 V N 4.898 124.716 119.914 -0.160 0.000 2.612 56 V HA 0.241 4.361 4.120 -0.000 0.000 0.301 56 V C -0.290 175.717 176.094 -0.144 0.000 1.059 56 V CA -0.543 61.656 62.300 -0.169 0.000 0.886 56 V CB 1.949 33.638 31.823 -0.224 0.000 1.007 56 V HN 0.744 nan 8.190 nan 0.000 0.426 57 S N 3.203 118.791 115.700 -0.186 0.000 2.429 57 S HA 0.622 5.092 4.470 -0.000 0.000 0.302 57 S C 1.225 175.695 174.600 -0.215 0.000 1.115 57 S CA 0.194 58.214 58.200 -0.299 0.000 1.095 57 S CB 1.639 64.529 63.200 -0.516 0.000 0.987 57 S HN 1.034 nan 8.310 nan 0.000 0.474 58 A N 4.740 127.510 122.820 -0.084 0.000 1.933 58 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 58 A C 1.443 179.118 177.584 0.152 0.000 1.175 58 A CA 1.673 53.781 52.037 0.118 0.000 0.628 58 A CB -0.702 18.458 19.000 0.267 0.000 0.814 58 A HN 1.059 nan 8.150 nan 0.000 0.444 59 F N -2.136 117.845 119.950 0.052 0.000 2.582 59 F HA 0.320 4.847 4.527 -0.000 0.000 0.290 59 F C 2.018 177.836 175.800 0.031 0.000 1.115 59 F CA 0.210 58.236 58.000 0.044 0.000 1.445 59 F CB -0.030 38.975 39.000 0.009 0.000 1.126 59 F HN -0.072 nan 8.300 nan 0.000 0.574 60 R N 0.570 120.792 120.500 -0.464 0.000 2.173 60 R HA 0.112 4.452 4.340 -0.000 0.000 0.208 60 R C 0.355 176.570 176.300 -0.141 0.000 1.035 60 R CA 1.361 57.312 56.100 -0.249 0.000 1.004 60 R CB -0.170 29.910 30.300 -0.366 0.000 0.917 60 R HN 0.393 nan 8.270 nan 0.000 0.462 61 T N -1.750 112.712 114.554 -0.154 0.000 3.585 61 T HA 0.240 4.590 4.350 -0.000 0.000 0.252 61 T C -2.077 172.592 174.700 -0.051 0.000 1.382 61 T CA -1.525 60.520 62.100 -0.091 0.000 1.584 61 T CB 1.284 70.086 68.868 -0.109 0.000 0.892 61 T HN -0.119 nan 8.240 nan 0.000 0.671 62 P HA -0.094 nan 4.420 nan 0.000 0.216 62 P C 0.751 178.041 177.300 -0.017 0.000 1.150 62 P CA 1.148 64.284 63.100 0.060 0.000 0.837 62 P CB 0.301 32.075 31.700 0.123 0.000 0.786 63 D N -0.527 119.846 120.400 -0.044 0.000 2.183 63 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 63 D C 2.223 178.440 176.300 -0.138 0.000 0.969 63 D CA 0.652 54.589 54.000 -0.104 0.000 0.842 63 D CB -0.401 40.361 40.800 -0.063 0.000 0.957 63 D HN 0.217 nan 8.370 nan 0.000 0.484 64 R N 0.498 120.942 120.500 -0.093 0.000 2.092 64 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 64 R C 2.231 178.488 176.300 -0.073 0.000 1.119 64 R CA 0.727 56.782 56.100 -0.076 0.000 0.970 64 R CB -0.267 29.992 30.300 -0.069 0.000 0.864 64 R HN 0.101 nan 8.270 nan 0.000 0.440 65 L N 0.776 121.946 121.223 -0.088 0.000 2.027 65 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 65 L C 2.291 179.008 176.870 -0.254 0.000 1.074 65 L CA 2.126 56.937 54.840 -0.048 0.000 0.745 65 L CB -0.777 41.319 42.059 0.061 0.000 0.898 65 L HN 0.214 nan 8.230 nan 0.000 0.433 66 A N -0.546 121.861 122.820 -0.689 0.000 1.883 66 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 66 A C 2.117 179.234 177.584 -0.777 0.000 1.186 66 A CA 2.147 53.280 52.037 -1.507 0.000 0.624 66 A CB -1.194 16.977 19.000 -1.382 0.000 0.822 66 A HN 0.618 nan 8.150 nan 0.000 0.444 67 D N -2.306 117.851 120.400 -0.405 0.000 2.117 67 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 67 D C 1.761 177.978 176.300 -0.138 0.000 0.987 67 D CA 1.528 55.392 54.000 -0.227 0.000 0.829 67 D CB -0.281 40.439 40.800 -0.134 0.000 0.961 67 D HN 0.509 nan 8.370 nan 0.000 0.460 68 Y N 0.718 120.917 120.300 -0.169 0.000 2.114 68 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 68 Y C 2.223 178.090 175.900 -0.056 0.000 1.143 68 Y CA 2.191 60.238 58.100 -0.089 0.000 1.135 68 Y CB -0.678 37.746 38.460 -0.061 0.000 0.980 68 Y HN 0.051 nan 8.280 nan 0.000 0.499 69 A N 0.537 123.390 122.820 0.055 0.000 1.898 69 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 69 A C 2.379 179.964 177.584 0.002 0.000 1.181 69 A CA 1.745 53.832 52.037 0.084 0.000 0.620 69 A CB -0.851 18.328 19.000 0.298 0.000 0.819 69 A HN 0.555 nan 8.150 nan 0.000 0.442 70 R N -0.135 120.322 120.500 -0.071 0.000 2.096 70 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 70 R C 1.856 178.114 176.300 -0.071 0.000 1.127 70 R CA 2.101 58.172 56.100 -0.048 0.000 0.968 70 R CB -0.405 29.809 30.300 -0.144 0.000 0.861 70 R HN 0.607 nan 8.270 nan 0.000 0.440 71 T N -3.202 111.271 114.554 -0.135 0.000 3.086 71 T HA 0.325 4.675 4.350 -0.000 0.000 0.250 71 T C 1.695 176.288 174.700 -0.179 0.000 1.074 71 T CA 0.299 62.317 62.100 -0.136 0.000 0.988 71 T CB 0.582 69.368 68.868 -0.136 0.000 0.988 71 T HN 0.263 nan 8.240 nan 0.000 0.530 72 A N 2.198 124.873 122.820 -0.241 0.000 1.873 72 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 72 A C 2.796 180.302 177.584 -0.129 0.000 1.193 72 A CA 2.092 53.969 52.037 -0.267 0.000 0.629 72 A CB -1.531 17.318 19.000 -0.251 0.000 0.826 72 A HN 0.776 nan 8.150 nan 0.000 0.447 73 A N -0.420 122.355 122.820 -0.075 0.000 1.883 73 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 73 A C 1.906 179.465 177.584 -0.041 0.000 1.186 73 A CA 1.811 53.824 52.037 -0.040 0.000 0.624 73 A CB -0.661 18.327 19.000 -0.021 0.000 0.822 73 A HN 0.664 nan 8.150 nan 0.000 0.444 74 E N -0.516 119.655 120.200 -0.049 0.000 2.118 74 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 74 E C 2.053 178.626 176.600 -0.044 0.000 0.992 74 E CA 1.150 57.525 56.400 -0.042 0.000 0.804 74 E CB -0.180 29.492 29.700 -0.046 0.000 0.741 74 E HN 0.514 nan 8.360 nan 0.000 0.458 75 R N -0.579 119.883 120.500 -0.064 0.000 2.339 75 R HA 0.005 4.345 4.340 -0.000 0.000 0.199 75 R C 1.060 177.340 176.300 -0.034 0.000 1.018 75 R CA 0.551 56.617 56.100 -0.057 0.000 1.036 75 R CB 0.244 30.491 30.300 -0.088 0.000 0.899 75 R HN 0.316 nan 8.270 nan 0.000 0.473 76 G N 0.544 109.328 108.800 -0.025 0.000 2.157 76 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.239 76 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.239 76 G C 0.115 175.023 174.900 0.012 0.000 0.982 76 G CA -0.456 44.643 45.100 -0.002 0.000 0.650 76 G HN 0.147 nan 8.290 nan 0.000 0.527 77 L N 0.048 121.268 121.223 -0.005 0.000 2.439 77 L HA 0.363 4.703 4.340 -0.000 0.000 0.269 77 L C 1.329 178.222 176.870 0.038 0.000 1.179 77 L CA -0.262 54.589 54.840 0.018 0.000 0.828 77 L CB 0.714 42.767 42.059 -0.009 0.000 1.106 77 L HN 0.092 nan 8.230 nan 0.000 0.467 78 N N 0.309 119.051 118.700 0.070 0.000 2.460 78 N HA 0.166 4.906 4.740 -0.000 0.000 0.193 78 N C -0.765 174.798 175.510 0.087 0.000 1.080 78 N CA 0.302 53.409 53.050 0.095 0.000 0.869 78 N CB 0.921 39.510 38.487 0.171 0.000 1.201 78 N HN 0.243 nan 8.380 nan 0.000 0.457 79 V N 1.143 121.106 119.914 0.081 0.000 2.888 79 V HA 0.489 4.609 4.120 -0.000 0.000 0.309 79 V C -0.972 175.174 176.094 0.086 0.000 1.114 79 V CA -0.811 61.533 62.300 0.074 0.000 0.940 79 V CB 2.872 34.730 31.823 0.059 0.000 1.021 79 V HN -0.071 nan 8.190 nan 0.000 0.426 80 I N 4.265 124.891 120.570 0.095 0.000 2.465 80 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 80 I C -0.887 175.289 176.117 0.098 0.000 1.014 80 I CA -0.468 60.910 61.300 0.129 0.000 1.093 80 I CB 2.029 40.133 38.000 0.174 0.000 1.267 80 I HN 0.414 nan 8.210 nan 0.000 0.431 81 I N 5.627 126.252 120.570 0.091 0.000 2.362 81 I HA 0.565 4.735 4.170 -0.000 0.000 0.289 81 I C -0.024 176.135 176.117 0.070 0.000 0.994 81 I CA -0.339 60.999 61.300 0.062 0.000 1.158 81 I CB 1.665 39.687 38.000 0.036 0.000 1.315 81 I HN 0.597 nan 8.210 nan 0.000 0.451 82 A N 4.851 127.711 122.820 0.067 0.000 2.343 82 A HA 0.883 5.203 4.320 -0.000 0.000 0.316 82 A C -0.241 177.380 177.584 0.062 0.000 1.104 82 A CA -0.527 51.549 52.037 0.066 0.000 0.768 82 A CB 1.482 20.532 19.000 0.082 0.000 1.213 82 A HN 0.786 nan 8.150 nan 0.000 0.456 83 G N 0.113 108.949 108.800 0.061 0.000 2.566 83 G HA2 0.851 4.811 3.960 -0.000 0.000 0.311 83 G HA3 0.851 4.811 3.960 -0.000 0.000 0.311 83 G C -0.636 174.305 174.900 0.069 0.000 1.322 83 G CA 0.066 45.203 45.100 0.062 0.000 0.969 83 G HN 1.855 nan 8.290 nan 0.000 0.490 84 A N 0.254 123.118 122.820 0.072 0.000 2.601 84 A HA 0.959 5.279 4.320 -0.000 0.000 0.291 84 A C -0.226 177.401 177.584 0.073 0.000 1.075 84 A CA -0.071 52.016 52.037 0.083 0.000 0.671 84 A CB 1.371 20.434 19.000 0.106 0.000 1.277 84 A HN 1.874 nan 8.150 nan 0.000 0.417 85 G N -1.179 107.665 108.800 0.073 0.000 2.537 85 G HA2 0.822 4.782 3.960 -0.000 0.000 0.308 85 G HA3 0.822 4.782 3.960 -0.000 0.000 0.308 85 G C 0.594 175.509 174.900 0.026 0.000 1.237 85 G CA 0.279 45.408 45.100 0.049 0.000 0.968 85 G HN 2.484 nan 8.290 nan 0.000 0.481 86 G N -0.116 108.687 108.800 0.006 0.000 2.514 86 G HA2 0.244 4.204 3.960 -0.000 0.000 0.265 86 G HA3 0.244 4.204 3.960 -0.000 0.000 0.265 86 G C 0.819 175.693 174.900 -0.042 0.000 1.150 86 G CA 0.474 45.556 45.100 -0.028 0.000 0.959 86 G HN 2.133 nan 8.290 nan 0.000 0.556 87 A N 0.725 123.473 122.820 -0.120 0.000 2.906 87 A HA 0.703 5.023 4.320 -0.000 0.000 0.289 87 A C 0.876 178.317 177.584 -0.239 0.000 1.675 87 A CA 1.439 53.386 52.037 -0.150 0.000 1.372 87 A CB -0.863 17.975 19.000 -0.270 0.000 1.091 87 A HN 2.349 nan 8.150 nan 0.000 0.579 88 A N 2.064 124.884 122.820 0.001 0.000 2.539 88 A HA 0.405 4.725 4.320 -0.000 0.000 0.306 88 A C 0.541 178.271 177.584 0.243 0.000 1.392 88 A CA -0.264 51.820 52.037 0.079 0.000 1.060 88 A CB -0.669 18.384 19.000 0.087 0.000 1.134 88 A HN 0.905 nan 8.150 nan 0.000 0.542 89 H N 2.080 121.215 119.070 0.109 0.000 2.592 89 H HA 0.012 4.568 4.556 -0.000 0.000 0.265 89 H C 1.677 177.073 175.328 0.115 0.000 0.955 89 H CA -0.014 56.093 56.048 0.099 0.000 1.175 89 H CB 0.408 30.236 29.762 0.110 0.000 1.433 89 H HN 0.634 nan 8.280 nan 0.000 0.537 90 L N 2.456 123.822 121.223 0.238 0.000 1.990 90 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 90 L C -0.920 176.043 176.870 0.156 0.000 1.072 90 L CA 1.964 56.911 54.840 0.178 0.000 0.755 90 L CB -0.885 41.248 42.059 0.123 0.000 0.889 90 L HN 0.104 nan 8.230 nan 0.000 0.432 91 P HA -0.091 nan 4.420 nan 0.000 0.215 91 P C 1.630 178.989 177.300 0.098 0.000 1.157 91 P CA 1.819 64.983 63.100 0.107 0.000 0.863 91 P CB -0.412 31.339 31.700 0.085 0.000 0.787 92 G N -0.562 108.287 108.800 0.083 0.000 2.421 92 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 92 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 92 G C 1.428 176.339 174.900 0.018 0.000 1.171 92 G CA 0.961 46.082 45.100 0.035 0.000 0.775 92 G HN 0.096 nan 8.290 nan 0.000 0.543 93 M N 0.201 119.836 119.600 0.059 0.000 2.229 93 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 93 M C 2.642 179.051 176.300 0.182 0.000 1.063 93 M CA 0.319 55.638 55.300 0.032 0.000 1.114 93 M CB -1.455 31.235 32.600 0.149 0.000 1.387 93 M HN 0.404 nan 8.290 nan 0.000 0.420 94 C N 0.665 120.112 119.300 0.245 0.000 2.453 94 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 94 C C 2.921 178.051 174.990 0.233 0.000 1.262 94 C CA 1.350 60.555 59.018 0.312 0.000 1.718 94 C CB -1.099 26.786 27.740 0.241 0.000 2.031 94 C HN 0.586 nan 8.230 nan 0.000 0.480 95 A N 0.165 123.061 122.820 0.128 0.000 2.019 95 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 95 A C 2.403 180.005 177.584 0.030 0.000 1.164 95 A CA 1.945 54.028 52.037 0.076 0.000 0.644 95 A CB -0.926 18.099 19.000 0.042 0.000 0.805 95 A HN 0.862 nan 8.150 nan 0.000 0.449 96 A N -1.786 121.007 122.820 -0.046 0.000 2.019 96 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 96 A C 1.867 179.335 177.584 -0.194 0.000 1.164 96 A CA 1.151 53.060 52.037 -0.212 0.000 0.644 96 A CB -0.513 18.208 19.000 -0.465 0.000 0.805 96 A HN 0.782 nan 8.150 nan 0.000 0.449 97 W N -0.918 120.399 121.300 0.028 0.000 3.107 97 W HA 0.247 4.907 4.660 -0.000 0.000 0.293 97 W C 0.662 177.189 176.519 0.013 0.000 1.239 97 W CA 0.545 57.904 57.345 0.022 0.000 1.653 97 W CB -0.174 29.305 29.460 0.031 0.000 1.068 97 W HN 0.218 nan 8.180 nan 0.000 0.615 98 T N -0.092 114.590 114.554 0.213 0.000 2.908 98 T HA 0.401 4.751 4.350 -0.000 0.000 0.290 98 T C 0.617 175.363 174.700 0.076 0.000 1.034 98 T CA -0.315 61.861 62.100 0.126 0.000 1.010 98 T CB 1.990 70.923 68.868 0.108 0.000 1.068 98 T HN -0.301 nan 8.240 nan 0.000 0.481 99 R N 1.701 122.231 120.500 0.051 0.000 2.300 99 R HA 0.418 4.758 4.340 -0.000 0.000 0.199 99 R C 0.367 176.684 176.300 0.028 0.000 0.920 99 R CA 0.083 56.202 56.100 0.031 0.000 1.046 99 R CB -0.467 29.845 30.300 0.019 0.000 0.984 99 R HN 0.527 nan 8.270 nan 0.000 0.493 100 L N 1.673 122.917 121.223 0.036 0.000 2.452 100 L HA 0.220 4.560 4.340 -0.000 0.000 0.267 100 L C -1.871 175.027 176.870 0.046 0.000 1.188 100 L CA -1.896 52.966 54.840 0.038 0.000 0.821 100 L CB 0.169 42.253 42.059 0.042 0.000 1.102 100 L HN -0.154 nan 8.230 nan 0.000 0.470 101 P HA 0.100 nan 4.420 nan 0.000 0.271 101 P C -1.030 176.303 177.300 0.056 0.000 1.220 101 P CA -0.075 63.053 63.100 0.046 0.000 0.768 101 P CB 0.822 32.550 31.700 0.046 0.000 0.848 102 V N 5.250 125.197 119.914 0.054 0.000 2.448 102 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 102 V C 0.084 176.209 176.094 0.051 0.000 1.025 102 V CA -0.555 61.784 62.300 0.065 0.000 0.859 102 V CB 1.379 33.248 31.823 0.077 0.000 0.988 102 V HN 0.351 nan 8.190 nan 0.000 0.431 103 L N 4.227 125.480 121.223 0.050 0.000 2.307 103 L HA 0.815 5.155 4.340 -0.000 0.000 0.284 103 L C 0.638 177.533 176.870 0.042 0.000 1.023 103 L CA -0.387 54.475 54.840 0.036 0.000 0.810 103 L CB 1.752 43.825 42.059 0.024 0.000 1.231 103 L HN 0.743 nan 8.230 nan 0.000 0.423 104 G N 2.051 110.873 108.800 0.037 0.000 2.415 104 G HA2 0.588 4.548 3.960 -0.000 0.000 0.327 104 G HA3 0.588 4.548 3.960 -0.000 0.000 0.327 104 G C -1.036 173.884 174.900 0.034 0.000 1.182 104 G CA -0.358 44.767 45.100 0.043 0.000 0.924 104 G HN 0.289 nan 8.290 nan 0.000 0.470 105 V N 3.854 123.791 119.914 0.038 0.000 2.350 105 V HA 0.320 4.440 4.120 -0.000 0.000 0.285 105 V C -2.225 173.891 176.094 0.037 0.000 1.014 105 V CA -1.655 60.664 62.300 0.031 0.000 0.831 105 V CB 2.025 33.866 31.823 0.029 0.000 1.000 105 V HN 0.574 nan 8.190 nan 0.000 0.433 106 P HA 0.221 nan 4.420 nan 0.000 0.281 106 P C -0.347 176.971 177.300 0.029 0.000 1.286 106 P CA -0.044 63.076 63.100 0.033 0.000 0.772 106 P CB 0.844 32.559 31.700 0.025 0.000 0.862 107 V N 3.798 123.734 119.914 0.037 0.000 2.583 107 V HA 0.074 4.194 4.120 -0.000 0.000 0.287 107 V C 0.968 177.079 176.094 0.028 0.000 1.051 107 V CA -0.390 61.931 62.300 0.035 0.000 1.010 107 V CB 0.629 32.481 31.823 0.048 0.000 0.988 107 V HN 0.541 nan 8.190 nan 0.000 0.478 108 E N 2.997 123.210 120.200 0.022 0.000 2.415 108 E HA 0.132 4.482 4.350 -0.000 0.000 0.260 108 E C 0.141 176.753 176.600 0.020 0.000 1.016 108 E CA -0.262 56.148 56.400 0.017 0.000 0.924 108 E CB 0.559 30.266 29.700 0.011 0.000 0.961 108 E HN 0.862 nan 8.360 nan 0.000 0.459 109 S N 3.743 119.452 115.700 0.016 0.000 2.646 109 S HA 0.229 4.699 4.470 -0.000 0.000 0.276 109 S C 0.982 175.589 174.600 0.011 0.000 1.222 109 S CA -0.856 57.353 58.200 0.014 0.000 1.014 109 S CB 2.065 65.270 63.200 0.009 0.000 0.991 109 S HN 0.737 nan 8.310 nan 0.000 0.533 110 R N 0.869 121.375 120.500 0.011 0.000 2.080 110 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 110 R C 2.149 178.452 176.300 0.006 0.000 1.137 110 R CA 1.761 57.867 56.100 0.009 0.000 0.943 110 R CB -0.998 29.308 30.300 0.010 0.000 0.846 110 R HN 0.839 nan 8.270 nan 0.000 0.431 111 A N 0.725 123.547 122.820 0.003 0.000 1.843 111 A HA 0.040 4.360 4.320 -0.000 0.000 0.213 111 A C 1.972 179.557 177.584 0.001 0.000 1.202 111 A CA 0.791 52.829 52.037 0.001 0.000 0.607 111 A CB -0.277 18.722 19.000 -0.002 0.000 0.847 111 A HN 0.346 nan 8.150 nan 0.000 0.445 112 L N -0.597 120.627 121.223 0.000 0.000 2.627 112 L HA 0.063 4.403 4.340 -0.000 0.000 0.232 112 L C -0.003 176.869 176.870 0.003 0.000 1.150 112 L CA -0.128 54.712 54.840 0.001 0.000 0.917 112 L CB -0.115 41.944 42.059 -0.000 0.000 1.104 112 L HN 0.237 nan 8.230 nan 0.000 0.445 113 K N 0.533 120.935 120.400 0.004 0.000 2.975 113 K HA -0.255 4.065 4.320 -0.000 0.000 0.257 113 K C 1.094 177.697 176.600 0.006 0.000 1.005 113 K CA 0.813 57.102 56.287 0.005 0.000 0.738 113 K CB -2.310 30.191 32.500 0.003 0.000 1.236 113 K HN 0.677 nan 8.250 nan 0.000 0.483 114 G N -0.618 108.187 108.800 0.008 0.000 2.176 114 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.253 114 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.253 114 G C 0.717 175.624 174.900 0.011 0.000 0.979 114 G CA 0.701 45.808 45.100 0.011 0.000 0.641 114 G HN 0.349 nan 8.290 nan 0.000 0.530 115 M N 1.905 121.510 119.600 0.008 0.000 2.200 115 M HA 0.101 4.581 4.480 -0.000 0.000 0.265 115 M C 2.102 178.409 176.300 0.011 0.000 1.066 115 M CA 2.632 57.937 55.300 0.008 0.000 1.127 115 M CB -0.382 32.222 32.600 0.005 0.000 1.379 115 M HN 0.350 nan 8.290 nan 0.000 0.420 116 D N -1.183 119.223 120.400 0.010 0.000 2.117 116 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 116 D C 1.689 178.003 176.300 0.022 0.000 0.982 116 D CA 1.682 55.689 54.000 0.012 0.000 0.828 116 D CB -1.054 39.748 40.800 0.003 0.000 0.967 116 D HN 0.357 nan 8.370 nan 0.000 0.464 117 S N 0.433 116.146 115.700 0.022 0.000 2.359 117 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 117 S C 1.816 176.438 174.600 0.037 0.000 1.035 117 S CA 0.943 59.162 58.200 0.032 0.000 1.018 117 S CB -0.519 62.699 63.200 0.030 0.000 0.876 117 S HN 0.263 nan 8.310 nan 0.000 0.448 118 L N 2.033 123.272 121.223 0.027 0.000 1.989 118 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 118 L C 2.012 178.897 176.870 0.026 0.000 1.071 118 L CA 1.708 56.562 54.840 0.024 0.000 0.749 118 L CB -0.749 41.319 42.059 0.016 0.000 0.890 118 L HN 0.284 nan 8.230 nan 0.000 0.431 119 L N -1.093 120.144 121.223 0.023 0.000 2.131 119 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 119 L C 2.406 179.295 176.870 0.031 0.000 1.092 119 L CA 1.197 56.050 54.840 0.022 0.000 0.759 119 L CB -0.691 41.378 42.059 0.017 0.000 0.903 119 L HN 0.252 nan 8.230 nan 0.000 0.435 120 S N -0.152 115.577 115.700 0.049 0.000 2.423 120 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 120 S C 1.868 176.512 174.600 0.074 0.000 1.014 120 S CA 1.050 59.299 58.200 0.081 0.000 0.965 120 S CB -0.029 63.251 63.200 0.134 0.000 0.785 120 S HN 0.328 nan 8.310 nan 0.000 0.495 121 I N -0.507 120.099 120.570 0.059 0.000 2.729 121 I HA 0.056 4.226 4.170 -0.000 0.000 0.256 121 I C 2.184 178.320 176.117 0.030 0.000 1.115 121 I CA 0.386 61.717 61.300 0.051 0.000 1.446 121 I CB -0.235 37.797 38.000 0.053 0.000 1.176 121 I HN 0.115 nan 8.210 nan 0.000 0.446 122 V N 0.849 120.777 119.914 0.024 0.000 2.548 122 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 122 V C 1.702 177.800 176.094 0.008 0.000 1.055 122 V CA 1.455 63.764 62.300 0.015 0.000 1.065 122 V CB -0.339 31.492 31.823 0.013 0.000 0.681 122 V HN 0.395 nan 8.190 nan 0.000 0.462 123 Q N 0.400 120.204 119.800 0.006 0.000 2.283 123 Q HA 0.144 4.484 4.340 -0.000 0.000 0.223 123 Q C 0.196 176.190 176.000 -0.010 0.000 0.918 123 Q CA 0.080 55.882 55.803 -0.002 0.000 0.952 123 Q CB -0.292 28.445 28.738 -0.002 0.000 1.030 123 Q HN 0.477 nan 8.270 nan 0.000 0.452 124 M N 1.504 121.097 119.600 -0.010 0.000 2.252 124 M HA 0.137 4.617 4.480 -0.000 0.000 0.348 124 M C -1.798 174.489 176.300 -0.021 0.000 1.334 124 M CA -1.488 53.800 55.300 -0.020 0.000 1.071 124 M CB -0.573 32.018 32.600 -0.015 0.000 1.763 124 M HN -0.055 nan 8.290 nan 0.000 0.452 125 P HA 0.218 nan 4.420 nan 0.000 0.272 125 P C 0.105 177.390 177.300 -0.025 0.000 1.240 125 P CA -0.359 62.725 63.100 -0.027 0.000 0.791 125 P CB 0.402 32.081 31.700 -0.035 0.000 0.978 126 G N -0.263 108.524 108.800 -0.021 0.000 2.353 126 G HA2 0.351 4.311 3.960 -0.000 0.000 0.239 126 G HA3 0.351 4.311 3.960 -0.000 0.000 0.239 126 G C 0.862 175.749 174.900 -0.022 0.000 1.295 126 G CA 0.337 45.426 45.100 -0.018 0.000 0.884 126 G HN 0.837 nan 8.290 nan 0.000 0.537 127 G N -0.083 108.705 108.800 -0.020 0.000 2.481 127 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.200 127 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.200 127 G C 0.028 174.913 174.900 -0.026 0.000 1.012 127 G CA 0.181 45.267 45.100 -0.023 0.000 0.676 127 G HN 1.541 nan 8.290 nan 0.000 0.488 128 V N 3.803 123.700 119.914 -0.028 0.000 2.439 128 V HA 0.512 4.632 4.120 -0.000 0.000 0.277 128 V C -2.097 173.987 176.094 -0.016 0.000 1.008 128 V CA -0.990 61.294 62.300 -0.028 0.000 0.846 128 V CB 1.905 33.698 31.823 -0.050 0.000 1.031 128 V HN 0.345 nan 8.190 nan 0.000 0.441 129 P HA 0.555 nan 4.420 nan 0.000 0.279 129 P C -1.082 176.225 177.300 0.012 0.000 1.252 129 P CA -0.451 62.651 63.100 0.003 0.000 0.811 129 P CB 2.571 34.274 31.700 0.005 0.000 1.035 130 V N 1.007 120.930 119.914 0.015 0.000 2.532 130 V HA 0.383 4.503 4.120 -0.000 0.000 0.294 130 V C 0.553 176.660 176.094 0.021 0.000 1.036 130 V CA -0.656 61.659 62.300 0.025 0.000 0.876 130 V CB 1.737 33.577 31.823 0.029 0.000 1.012 130 V HN 0.818 nan 8.190 nan 0.000 0.432 131 G N 2.965 111.779 108.800 0.023 0.000 2.396 131 G HA2 0.434 4.393 3.960 -0.000 0.000 0.292 131 G HA3 0.434 4.393 3.960 -0.000 0.000 0.292 131 G C 0.130 175.041 174.900 0.018 0.000 1.106 131 G CA 0.063 45.173 45.100 0.018 0.000 1.055 131 G HN 0.583 nan 8.290 nan 0.000 0.424 132 T N 3.866 118.430 114.554 0.016 0.000 2.845 132 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 132 T C 0.305 175.011 174.700 0.010 0.000 0.980 132 T CA -0.543 61.567 62.100 0.016 0.000 1.071 132 T CB 1.545 70.423 68.868 0.017 0.000 0.941 132 T HN 0.099 nan 8.240 nan 0.000 0.487 133 L N 1.387 122.616 121.223 0.009 0.000 2.299 133 L HA 0.739 5.079 4.340 -0.000 0.000 0.268 133 L C 0.953 177.825 176.870 0.003 0.000 1.012 133 L CA -1.137 53.705 54.840 0.002 0.000 0.816 133 L CB 0.565 42.622 42.059 -0.004 0.000 1.355 133 L HN 0.767 nan 8.230 nan 0.000 0.457 134 A N 0.377 123.196 122.820 -0.003 0.000 2.448 134 A HA 0.267 4.587 4.320 -0.000 0.000 0.239 134 A C 0.271 177.853 177.584 -0.004 0.000 1.080 134 A CA -0.171 51.863 52.037 -0.004 0.000 0.779 134 A CB -0.286 18.708 19.000 -0.010 0.000 1.026 134 A HN 0.546 nan 8.150 nan 0.000 0.499 135 I N 1.562 122.130 120.570 -0.002 0.000 2.648 135 I HA 0.375 4.545 4.170 -0.000 0.000 0.284 135 I C 1.296 177.407 176.117 -0.009 0.000 1.153 135 I CA 1.640 62.940 61.300 0.000 0.000 1.426 135 I CB -0.319 37.682 38.000 0.001 0.000 1.381 135 I HN 1.176 nan 8.210 nan 0.000 0.571 136 G N 4.153 112.950 108.800 -0.004 0.000 2.632 136 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.224 136 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.224 136 G C 0.698 175.577 174.900 -0.034 0.000 1.341 136 G CA 0.048 45.139 45.100 -0.014 0.000 0.880 136 G HN 0.907 nan 8.290 nan 0.000 0.566 137 A N -0.968 121.803 122.820 -0.080 0.000 1.917 137 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 137 A C 2.831 180.300 177.584 -0.192 0.000 1.182 137 A CA 3.437 55.348 52.037 -0.210 0.000 0.633 137 A CB -0.972 17.731 19.000 -0.495 0.000 0.819 137 A HN 1.626 nan 8.150 nan 0.000 0.448 138 S N -0.674 114.946 115.700 -0.133 0.000 2.370 138 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 138 S C 2.061 176.629 174.600 -0.052 0.000 1.033 138 S CA 1.201 59.350 58.200 -0.085 0.000 1.011 138 S CB -0.670 62.498 63.200 -0.055 0.000 0.852 138 S HN 0.809 nan 8.310 nan 0.000 0.457 139 G N 1.153 109.930 108.800 -0.039 0.000 2.418 139 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.217 139 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.217 139 G C 1.556 176.445 174.900 -0.019 0.000 1.158 139 G CA 0.888 45.976 45.100 -0.021 0.000 0.771 139 G HN 0.571 nan 8.290 nan 0.000 0.545 140 A N 0.778 123.590 122.820 -0.014 0.000 1.877 140 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 140 A C 2.211 179.785 177.584 -0.016 0.000 1.186 140 A CA 2.152 54.190 52.037 0.002 0.000 0.620 140 A CB -0.448 18.575 19.000 0.040 0.000 0.822 140 A HN 0.403 nan 8.150 nan 0.000 0.443 141 K N -0.525 119.862 120.400 -0.022 0.000 2.057 141 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 141 K C 1.565 178.113 176.600 -0.086 0.000 1.049 141 K CA 1.654 57.915 56.287 -0.043 0.000 0.931 141 K CB -0.204 32.279 32.500 -0.030 0.000 0.714 141 K HN 0.397 nan 8.250 nan 0.000 0.440 142 N N 0.575 119.237 118.700 -0.063 0.000 2.309 142 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 142 N C 1.467 176.934 175.510 -0.071 0.000 1.018 142 N CA 1.086 54.094 53.050 -0.069 0.000 0.876 142 N CB -0.188 38.277 38.487 -0.036 0.000 0.972 142 N HN 0.307 nan 8.380 nan 0.000 0.434 143 A N 0.753 123.540 122.820 -0.054 0.000 1.930 143 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 143 A C 2.316 179.858 177.584 -0.071 0.000 1.175 143 A CA 1.646 53.657 52.037 -0.043 0.000 0.627 143 A CB -0.646 18.342 19.000 -0.020 0.000 0.815 143 A HN 0.281 nan 8.150 nan 0.000 0.443 144 A N -0.326 122.433 122.820 -0.102 0.000 1.898 144 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 144 A C 2.146 179.617 177.584 -0.188 0.000 1.181 144 A CA 1.371 53.320 52.037 -0.146 0.000 0.620 144 A CB -0.531 18.365 19.000 -0.173 0.000 0.819 144 A HN 0.451 nan 8.150 nan 0.000 0.442 145 L N -1.091 119.997 121.223 -0.224 0.000 2.093 145 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 145 L C 2.502 179.273 176.870 -0.165 0.000 1.085 145 L CA 0.900 55.575 54.840 -0.275 0.000 0.755 145 L CB -0.389 41.474 42.059 -0.326 0.000 0.904 145 L HN 0.447 nan 8.230 nan 0.000 0.435 146 L N 0.051 121.208 121.223 -0.109 0.000 2.093 146 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 146 L C 2.593 179.430 176.870 -0.056 0.000 1.085 146 L CA 1.947 56.749 54.840 -0.064 0.000 0.755 146 L CB -0.734 41.302 42.059 -0.038 0.000 0.904 146 L HN 0.136 nan 8.230 nan 0.000 0.435 147 A N -0.521 122.260 122.820 -0.064 0.000 1.933 147 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 147 A C 2.447 179.988 177.584 -0.072 0.000 1.175 147 A CA 1.719 53.727 52.037 -0.048 0.000 0.628 147 A CB -1.078 17.893 19.000 -0.049 0.000 0.814 147 A HN 0.556 nan 8.150 nan 0.000 0.444 148 A N 0.399 123.152 122.820 -0.112 0.000 1.902 148 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 148 A C 2.507 180.026 177.584 -0.109 0.000 1.181 148 A CA 2.307 54.267 52.037 -0.129 0.000 0.623 148 A CB -1.017 17.876 19.000 -0.179 0.000 0.818 148 A HN 1.036 nan 8.150 nan 0.000 0.443 149 S N -0.159 115.489 115.700 -0.088 0.000 2.419 149 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 149 S C 1.824 176.402 174.600 -0.038 0.000 1.016 149 S CA 1.365 59.531 58.200 -0.056 0.000 0.974 149 S CB -0.661 62.516 63.200 -0.037 0.000 0.786 149 S HN 0.483 nan 8.310 nan 0.000 0.492 150 I N 1.100 121.653 120.570 -0.028 0.000 2.233 150 I HA -0.063 4.107 4.170 -0.000 0.000 0.243 150 I C 2.373 178.474 176.117 -0.026 0.000 1.093 150 I CA 1.018 62.333 61.300 0.025 0.000 1.380 150 I CB -0.320 37.712 38.000 0.054 0.000 1.067 150 I HN 0.262 nan 8.210 nan 0.000 0.413 151 L N 0.621 121.750 121.223 -0.156 0.000 2.131 151 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 151 L C 2.738 179.270 176.870 -0.563 0.000 1.092 151 L CA 1.088 55.641 54.840 -0.477 0.000 0.759 151 L CB -0.690 41.193 42.059 -0.293 0.000 0.903 151 L HN 0.236 nan 8.230 nan 0.000 0.435 152 A N 0.048 122.710 122.820 -0.263 0.000 2.070 152 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 152 A C 2.220 179.729 177.584 -0.126 0.000 1.159 152 A CA 1.075 53.007 52.037 -0.175 0.000 0.656 152 A CB -0.587 18.360 19.000 -0.089 0.000 0.800 152 A HN 0.399 nan 8.150 nan 0.000 0.453 153 L N -1.723 119.453 121.223 -0.078 0.000 2.191 153 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 153 L C 1.631 178.606 176.870 0.174 0.000 1.103 153 L CA 1.354 56.246 54.840 0.087 0.000 0.769 153 L CB -0.425 41.759 42.059 0.207 0.000 0.908 153 L HN 0.845 nan 8.230 nan 0.000 0.438 154 Y N -3.973 116.330 120.300 0.005 0.000 2.738 154 Y HA 0.441 4.991 4.550 -0.000 0.000 0.249 154 Y C 0.136 176.039 175.900 0.006 0.000 1.153 154 Y CA -0.971 57.132 58.100 0.005 0.000 1.165 154 Y CB -0.165 38.298 38.460 0.005 0.000 1.235 154 Y HN -0.071 nan 8.280 nan 0.000 0.559 155 N N 2.036 120.645 118.700 -0.152 0.000 2.640 155 N HA 0.308 5.048 4.740 -0.000 0.000 0.262 155 N C -2.593 172.877 175.510 -0.066 0.000 1.174 155 N CA -2.218 50.763 53.050 -0.116 0.000 0.791 155 N CB 1.869 40.231 38.487 -0.207 0.000 1.279 155 N HN -0.046 nan 8.380 nan 0.000 0.535 156 P HA -0.119 nan 4.420 nan 0.000 0.216 156 P C 1.067 178.360 177.300 -0.011 0.000 1.153 156 P CA 1.577 64.673 63.100 -0.008 0.000 0.858 156 P CB 0.376 32.081 31.700 0.007 0.000 0.789 157 A N -0.708 122.106 122.820 -0.011 0.000 1.877 157 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 157 A C 2.156 179.734 177.584 -0.011 0.000 1.186 157 A CA 1.701 53.734 52.037 -0.006 0.000 0.620 157 A CB -1.682 17.316 19.000 -0.003 0.000 0.822 157 A HN 0.186 nan 8.150 nan 0.000 0.443 158 L N -0.238 120.966 121.223 -0.032 0.000 2.056 158 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 158 L C 2.619 179.468 176.870 -0.034 0.000 1.078 158 L CA 2.145 56.960 54.840 -0.041 0.000 0.749 158 L CB -0.867 41.144 42.059 -0.081 0.000 0.901 158 L HN 0.342 nan 8.230 nan 0.000 0.433 159 A N -0.234 122.562 122.820 -0.039 0.000 1.917 159 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 159 A C 2.465 180.051 177.584 0.003 0.000 1.182 159 A CA 2.089 54.112 52.037 -0.023 0.000 0.633 159 A CB -1.230 17.758 19.000 -0.020 0.000 0.819 159 A HN 0.606 nan 8.150 nan 0.000 0.448 160 A N -0.489 122.336 122.820 0.008 0.000 1.930 160 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 160 A C 2.239 179.845 177.584 0.037 0.000 1.175 160 A CA 1.350 53.400 52.037 0.021 0.000 0.627 160 A CB -0.426 18.584 19.000 0.017 0.000 0.815 160 A HN 0.549 nan 8.150 nan 0.000 0.443 161 R N -1.182 119.340 120.500 0.035 0.000 2.115 161 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 161 R C 2.037 178.397 176.300 0.101 0.000 1.111 161 R CA 1.295 57.432 56.100 0.061 0.000 0.976 161 R CB -0.502 29.825 30.300 0.046 0.000 0.870 161 R HN 0.490 nan 8.270 nan 0.000 0.445 162 L N 1.503 122.764 121.223 0.064 0.000 2.093 162 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 162 L C 2.238 179.192 176.870 0.141 0.000 1.085 162 L CA 1.872 56.761 54.840 0.081 0.000 0.755 162 L CB -0.434 41.627 42.059 0.003 0.000 0.904 162 L HN 0.020 nan 8.230 nan 0.000 0.435 163 E N -0.763 119.491 120.200 0.091 0.000 2.051 163 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 163 E C 1.973 178.631 176.600 0.097 0.000 0.991 163 E CA 2.217 58.667 56.400 0.083 0.000 0.799 163 E CB -0.570 29.160 29.700 0.050 0.000 0.748 163 E HN 0.491 nan 8.360 nan 0.000 0.449 164 T N -0.376 114.236 114.554 0.096 0.000 2.746 164 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 164 T C 1.217 175.975 174.700 0.096 0.000 1.039 164 T CA 1.361 63.507 62.100 0.076 0.000 1.142 164 T CB -0.635 68.274 68.868 0.068 0.000 0.866 164 T HN 0.435 nan 8.240 nan 0.000 0.444 165 W N 2.162 123.458 121.300 -0.006 0.000 2.355 165 W HA -0.110 4.550 4.660 -0.000 0.000 0.309 165 W C 2.361 178.876 176.519 -0.007 0.000 1.206 165 W CA 0.838 58.179 57.345 -0.007 0.000 1.284 165 W CB 0.041 29.496 29.460 -0.008 0.000 1.145 165 W HN -0.060 nan 8.180 nan 0.000 0.502 166 R N 0.137 120.860 120.500 0.371 0.000 2.092 166 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 166 R C 2.185 178.502 176.300 0.029 0.000 1.119 166 R CA 1.486 57.731 56.100 0.243 0.000 0.970 166 R CB -1.586 28.846 30.300 0.219 0.000 0.864 166 R HN 0.329 nan 8.270 nan 0.000 0.440 167 A N 1.099 123.928 122.820 0.015 0.000 1.930 167 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 167 A C 2.163 179.695 177.584 -0.087 0.000 1.175 167 A CA 0.981 53.003 52.037 -0.025 0.000 0.627 167 A CB -0.432 18.564 19.000 -0.007 0.000 0.815 167 A HN 0.207 nan 8.150 nan 0.000 0.443 168 L N -0.070 121.064 121.223 -0.148 0.000 2.056 168 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 168 L C 2.518 179.222 176.870 -0.277 0.000 1.078 168 L CA 2.580 57.293 54.840 -0.211 0.000 0.749 168 L CB -0.779 41.119 42.059 -0.268 0.000 0.901 168 L HN 0.628 nan 8.230 nan 0.000 0.433 169 Q N -1.209 118.350 119.800 -0.402 0.000 2.061 169 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 169 Q C 1.884 177.773 176.000 -0.185 0.000 0.984 169 Q CA 2.697 58.269 55.803 -0.384 0.000 0.846 169 Q CB -0.224 28.251 28.738 -0.439 0.000 0.902 169 Q HN 0.536 nan 8.270 nan 0.000 0.421 170 T N 0.547 115.028 114.554 -0.121 0.000 2.708 170 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 170 T C 1.772 176.432 174.700 -0.066 0.000 1.037 170 T CA 1.349 63.408 62.100 -0.067 0.000 1.146 170 T CB -0.403 68.443 68.868 -0.036 0.000 0.865 170 T HN 0.498 nan 8.240 nan 0.000 0.435 171 A N 1.031 123.805 122.820 -0.076 0.000 2.015 171 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 171 A C 2.460 180.003 177.584 -0.069 0.000 1.163 171 A CA 1.438 53.437 52.037 -0.063 0.000 0.646 171 A CB -0.482 18.482 19.000 -0.060 0.000 0.806 171 A HN 0.431 nan 8.150 nan 0.000 0.448 172 S N -0.487 115.157 115.700 -0.094 0.000 2.527 172 S HA 0.081 4.551 4.470 -0.000 0.000 0.222 172 S C 0.603 175.160 174.600 -0.072 0.000 0.985 172 S CA 0.010 58.157 58.200 -0.089 0.000 0.921 172 S CB -0.209 62.917 63.200 -0.123 0.000 0.772 172 S HN 0.259 nan 8.310 nan 0.000 0.529 173 V N 4.495 124.369 119.914 -0.066 0.000 2.493 173 V HA 0.095 4.215 4.120 -0.000 0.000 0.292 173 V C -1.919 174.152 176.094 -0.038 0.000 1.016 173 V CA -1.362 60.909 62.300 -0.049 0.000 1.097 173 V CB -0.349 31.449 31.823 -0.041 0.000 0.947 173 V HN 0.206 nan 8.190 nan 0.000 0.479 174 P HA 0.170 nan 4.420 nan 0.000 0.270 174 P C 0.664 177.951 177.300 -0.022 0.000 1.223 174 P CA -0.257 62.827 63.100 -0.026 0.000 0.785 174 P CB 0.516 32.202 31.700 -0.023 0.000 0.923 175 N N -0.834 117.855 118.700 -0.019 0.000 2.409 175 N HA 0.007 4.747 4.740 -0.000 0.000 0.174 175 N C 0.168 175.670 175.510 -0.013 0.000 1.037 175 N CA 0.633 53.673 53.050 -0.015 0.000 0.898 175 N CB 0.149 38.628 38.487 -0.014 0.000 1.010 175 N HN 0.507 nan 8.380 nan 0.000 0.445 176 S N 0.591 116.283 115.700 -0.013 0.000 2.564 176 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 176 S C -2.876 171.717 174.600 -0.012 0.000 1.124 176 S CA -1.129 57.065 58.200 -0.011 0.000 0.869 176 S CB 2.413 65.608 63.200 -0.010 0.000 1.105 176 S HN -0.085 nan 8.310 nan 0.000 0.472 177 P HA 0.429 nan 4.420 nan 0.000 0.274 177 P C -0.538 176.756 177.300 -0.009 0.000 1.231 177 P CA -0.529 62.565 63.100 -0.010 0.000 0.790 177 P CB 0.439 32.134 31.700 -0.009 0.000 0.951 178 I N 0.000 120.564 120.570 -0.009 0.000 2.984 178 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 178 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 178 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494