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 2fw7_1_B DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAN RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPIT E 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 0.000 174.592 174.600 -0.013 0.000 1.055 20 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 20 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 21 A N 4.020 126.835 122.820 -0.007 0.000 2.520 21 A HA 0.536 4.856 4.320 -0.000 0.000 0.245 21 A C -2.270 175.316 177.584 0.004 0.000 1.072 21 A CA -0.586 51.449 52.037 -0.004 0.000 0.761 21 A CB -0.316 18.683 19.000 -0.002 0.000 1.004 21 A HN 0.450 nan 8.150 nan 0.000 0.499 22 P HA 0.165 nan 4.420 nan 0.000 0.271 22 P C 0.567 177.893 177.300 0.043 0.000 1.216 22 P CA 0.033 63.154 63.100 0.035 0.000 0.776 22 P CB 1.161 32.888 31.700 0.044 0.000 0.881 23 V N 0.698 120.646 119.914 0.058 0.000 3.645 23 V HA 0.236 4.356 4.120 -0.000 0.000 0.275 23 V C 0.419 176.554 176.094 0.067 0.000 1.356 23 V CA 0.174 62.503 62.300 0.048 0.000 1.051 23 V CB 0.356 32.191 31.823 0.020 0.000 0.828 23 V HN 0.191 nan 8.190 nan 0.000 0.441 24 V N 1.016 120.991 119.914 0.100 0.000 2.709 24 V HA 0.887 5.007 4.120 -0.000 0.000 0.308 24 V C 0.328 176.522 176.094 0.166 0.000 1.062 24 V CA 0.068 62.434 62.300 0.110 0.000 0.901 24 V CB 1.601 33.468 31.823 0.072 0.000 1.003 24 V HN 0.396 nan 8.190 nan 0.000 0.425 25 G N 3.851 112.755 108.800 0.174 0.000 2.478 25 G HA2 0.739 4.699 3.960 -0.000 0.000 0.317 25 G HA3 0.739 4.699 3.960 -0.000 0.000 0.317 25 G C -0.998 174.016 174.900 0.190 0.000 1.259 25 G CA -0.483 44.762 45.100 0.241 0.000 0.933 25 G HN 0.599 nan 8.290 nan 0.000 0.478 26 I N 3.576 124.246 120.570 0.166 0.000 2.330 26 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 26 I C 0.068 176.221 176.117 0.059 0.000 1.001 26 I CA -0.678 60.693 61.300 0.119 0.000 1.193 26 I CB 1.427 39.520 38.000 0.156 0.000 1.345 26 I HN 0.438 nan 8.210 nan 0.000 0.461 27 I N 5.352 125.930 120.570 0.013 0.000 2.646 27 I HA 0.740 4.910 4.170 -0.000 0.000 0.299 27 I C -0.683 175.432 176.117 -0.004 0.000 1.036 27 I CA -0.819 60.438 61.300 -0.072 0.000 1.074 27 I CB 2.265 40.133 38.000 -0.220 0.000 1.258 27 I HN 0.591 nan 8.210 nan 0.000 0.430 28 M N 2.550 122.146 119.600 -0.006 0.000 2.531 28 M HA 0.563 5.043 4.480 -0.000 0.000 0.286 28 M C 0.140 176.445 176.300 0.009 0.000 1.232 28 M CA -0.624 54.695 55.300 0.030 0.000 0.877 28 M CB 1.962 34.615 32.600 0.089 0.000 1.726 28 M HN 0.693 nan 8.290 nan 0.000 0.463 29 G N 1.152 109.962 108.800 0.018 0.000 2.443 29 G HA2 0.157 4.117 3.960 -0.000 0.000 0.219 29 G HA3 0.157 4.117 3.960 -0.000 0.000 0.219 29 G C 0.318 175.221 174.900 0.005 0.000 1.131 29 G CA 0.978 46.082 45.100 0.007 0.000 0.775 29 G HN 1.069 nan 8.290 nan 0.000 0.547 30 S N -2.568 113.145 115.700 0.021 0.000 2.611 30 S HA 0.337 4.807 4.470 -0.000 0.000 0.268 30 S C 0.323 174.951 174.600 0.046 0.000 1.156 30 S CA -0.080 58.131 58.200 0.019 0.000 0.817 30 S CB 1.490 64.700 63.200 0.015 0.000 1.122 30 S HN -0.034 nan 8.310 nan 0.000 0.466 31 Q N 1.774 121.593 119.800 0.033 0.000 2.234 31 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 31 Q C 1.908 177.978 176.000 0.117 0.000 0.980 31 Q CA 2.683 58.521 55.803 0.057 0.000 0.869 31 Q CB -0.743 28.005 28.738 0.016 0.000 0.912 31 Q HN 0.892 nan 8.270 nan 0.000 0.436 32 S N -0.777 114.971 115.700 0.080 0.000 2.447 32 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 32 S C 1.121 175.776 174.600 0.092 0.000 1.006 32 S CA 1.080 59.327 58.200 0.078 0.000 0.957 32 S CB -0.178 63.049 63.200 0.046 0.000 0.773 32 S HN 0.382 nan 8.310 nan 0.000 0.507 33 D N 0.309 120.773 120.400 0.107 0.000 2.323 33 D HA -0.007 4.633 4.640 -0.000 0.000 0.209 33 D C 1.339 177.730 176.300 0.151 0.000 0.973 33 D CA 0.265 54.327 54.000 0.103 0.000 0.874 33 D CB -0.411 40.443 40.800 0.090 0.000 0.930 33 D HN 0.606 nan 8.370 nan 0.000 0.521 34 W N 2.146 123.441 121.300 -0.009 0.000 2.342 34 W HA -0.252 4.408 4.660 -0.000 0.000 0.297 34 W C 1.842 178.344 176.519 -0.028 0.000 1.213 34 W CA 1.279 58.612 57.345 -0.019 0.000 1.251 34 W CB 0.241 29.687 29.460 -0.024 0.000 1.136 34 W HN -0.075 nan 8.180 nan 0.000 0.526 35 E N 0.241 120.387 120.200 -0.090 0.000 2.171 35 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 35 E C 1.878 178.348 176.600 -0.216 0.000 0.997 35 E CA 2.687 58.968 56.400 -0.198 0.000 0.810 35 E CB -0.566 29.113 29.700 -0.034 0.000 0.738 35 E HN 0.088 nan 8.360 nan 0.000 0.467 36 T N -0.065 114.424 114.554 -0.108 0.000 2.953 36 T HA 0.037 4.387 4.350 -0.000 0.000 0.247 36 T C 1.498 176.162 174.700 -0.060 0.000 1.029 36 T CA 1.031 63.132 62.100 0.002 0.000 1.144 36 T CB -0.039 68.841 68.868 0.021 0.000 0.870 36 T HN 0.113 nan 8.240 nan 0.000 0.446 37 M N 2.233 121.752 119.600 -0.135 0.000 2.460 37 M HA 0.039 4.519 4.480 -0.000 0.000 0.263 37 M C 2.193 178.245 176.300 -0.414 0.000 1.071 37 M CA 0.960 56.182 55.300 -0.131 0.000 1.096 37 M CB -1.113 31.528 32.600 0.068 0.000 1.408 37 M HN 0.370 nan 8.290 nan 0.000 0.463 38 R N -0.584 119.291 120.500 -1.042 0.000 2.200 38 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 38 R C 1.560 177.457 176.300 -0.671 0.000 1.127 38 R CA 1.267 56.515 56.100 -1.420 0.000 0.989 38 R CB -0.915 28.299 30.300 -1.810 0.000 0.869 38 R HN 0.431 nan 8.270 nan 0.000 0.459 39 H N 0.781 119.649 119.070 -0.337 0.000 2.457 39 H HA 0.097 4.653 4.556 -0.000 0.000 0.294 39 H C 2.155 177.397 175.328 -0.144 0.000 1.064 39 H CA 1.426 57.362 56.048 -0.186 0.000 1.330 39 H CB 0.065 29.743 29.762 -0.141 0.000 1.395 39 H HN 0.462 nan 8.280 nan 0.000 0.541 40 A N 1.006 123.794 122.820 -0.053 0.000 1.897 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 40 A C 2.213 179.722 177.584 -0.124 0.000 1.181 40 A CA 1.578 53.570 52.037 -0.074 0.000 0.620 40 A CB -0.371 18.598 19.000 -0.051 0.000 0.821 40 A HN 0.395 nan 8.150 nan 0.000 0.443 41 D N 0.046 120.398 120.400 -0.080 0.000 2.092 41 D HA -0.081 4.559 4.640 -0.000 0.000 0.193 41 D C 1.999 178.301 176.300 0.004 0.000 0.994 41 D CA 1.900 55.908 54.000 0.013 0.000 0.828 41 D CB -0.211 40.761 40.800 0.286 0.000 0.963 41 D HN 0.314 nan 8.370 nan 0.000 0.450 42 A N 0.540 123.351 122.820 -0.014 0.000 1.908 42 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 42 A C 2.288 179.871 177.584 -0.001 0.000 1.181 42 A CA 1.255 53.300 52.037 0.012 0.000 0.627 42 A CB -0.913 18.080 19.000 -0.011 0.000 0.818 42 A HN 0.448 nan 8.150 nan 0.000 0.445 43 L N -0.211 120.983 121.223 -0.049 0.000 2.056 43 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 43 L C 2.349 179.131 176.870 -0.147 0.000 1.078 43 L CA 1.704 56.485 54.840 -0.098 0.000 0.749 43 L CB -0.907 41.062 42.059 -0.150 0.000 0.901 43 L HN 0.449 nan 8.230 nan 0.000 0.433 44 L N -0.622 120.483 121.223 -0.196 0.000 2.046 44 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 44 L C 2.444 179.279 176.870 -0.058 0.000 1.077 44 L CA 1.721 56.428 54.840 -0.223 0.000 0.747 44 L CB -0.948 40.788 42.059 -0.539 0.000 0.896 44 L HN 0.252 nan 8.230 nan 0.000 0.432 45 T N -1.052 113.529 114.554 0.045 0.000 2.746 45 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 45 T C 1.783 176.522 174.700 0.065 0.000 1.039 45 T CA 1.426 63.608 62.100 0.137 0.000 1.142 45 T CB -0.121 68.851 68.868 0.174 0.000 0.866 45 T HN 0.370 nan 8.240 nan 0.000 0.444 46 E N 0.618 120.841 120.200 0.038 0.000 2.085 46 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 46 E C 1.620 178.239 176.600 0.032 0.000 0.994 46 E CA 0.852 57.283 56.400 0.052 0.000 0.801 46 E CB -0.132 29.613 29.700 0.076 0.000 0.743 46 E HN 0.440 nan 8.360 nan 0.000 0.453 47 L N 0.479 121.683 121.223 -0.032 0.000 2.612 47 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 47 L C -0.064 176.797 176.870 -0.016 0.000 1.140 47 L CA 0.232 55.043 54.840 -0.048 0.000 0.896 47 L CB -0.129 41.843 42.059 -0.145 0.000 1.065 47 L HN 0.130 nan 8.230 nan 0.000 0.447 48 E N 0.533 120.741 120.200 0.013 0.000 2.340 48 E HA -0.205 4.145 4.350 -0.000 0.000 0.240 48 E C -0.296 176.318 176.600 0.025 0.000 1.154 48 E CA 0.211 56.628 56.400 0.027 0.000 0.717 48 E CB -1.365 28.346 29.700 0.019 0.000 1.250 48 E HN 0.439 nan 8.360 nan 0.000 0.386 49 I N 0.910 121.506 120.570 0.043 0.000 2.328 49 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 49 I C -2.144 174.075 176.117 0.171 0.000 1.012 49 I CA -2.288 59.042 61.300 0.049 0.000 1.195 49 I CB 0.977 38.970 38.000 -0.011 0.000 1.350 49 I HN -0.191 nan 8.210 nan 0.000 0.464 50 P HA 0.053 nan 4.420 nan 0.000 0.264 50 P C -0.976 176.425 177.300 0.169 0.000 1.193 50 P CA 0.559 63.715 63.100 0.094 0.000 0.763 50 P CB 0.323 32.041 31.700 0.030 0.000 0.810 51 H N 0.704 119.786 119.070 0.021 0.000 2.981 51 H HA 0.478 5.034 4.556 -0.000 0.000 0.327 51 H C -1.286 174.069 175.328 0.045 0.000 1.342 51 H CA -1.036 55.034 56.048 0.036 0.000 1.123 51 H CB 1.433 31.220 29.762 0.041 0.000 1.851 51 H HN 0.451 nan 8.280 nan 0.000 0.531 52 E N 0.936 121.202 120.200 0.110 0.000 2.244 52 E HA 0.604 4.954 4.350 -0.000 0.000 0.266 52 E C -1.166 175.519 176.600 0.141 0.000 0.914 52 E CA -1.185 55.248 56.400 0.054 0.000 0.794 52 E CB 2.479 32.231 29.700 0.086 0.000 1.210 52 E HN 0.514 nan 8.360 nan 0.000 0.414 53 T N 2.527 117.124 114.554 0.072 0.000 2.881 53 T HA 0.496 4.846 4.350 -0.000 0.000 0.291 53 T C -0.537 174.145 174.700 -0.030 0.000 0.990 53 T CA -0.575 61.571 62.100 0.077 0.000 0.976 53 T CB 0.392 69.327 68.868 0.111 0.000 0.970 53 T HN 0.380 nan 8.240 nan 0.000 0.438 54 L N 2.414 123.604 121.223 -0.055 0.000 2.341 54 L HA 0.682 5.022 4.340 -0.000 0.000 0.254 54 L C -0.874 175.924 176.870 -0.120 0.000 1.040 54 L CA -1.295 53.476 54.840 -0.115 0.000 0.837 54 L CB 2.156 44.119 42.059 -0.160 0.000 1.425 54 L HN 0.491 nan 8.230 nan 0.000 0.414 55 I N 1.593 122.092 120.570 -0.118 0.000 2.354 55 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 55 I C -1.049 175.003 176.117 -0.108 0.000 0.989 55 I CA -0.670 60.576 61.300 -0.090 0.000 1.188 55 I CB 1.846 39.803 38.000 -0.071 0.000 1.342 55 I HN 0.140 nan 8.210 nan 0.000 0.457 56 V N 5.049 124.900 119.914 -0.104 0.000 2.524 56 V HA 0.224 4.344 4.120 -0.000 0.000 0.297 56 V C -0.209 175.861 176.094 -0.040 0.000 1.035 56 V CA -0.543 61.698 62.300 -0.098 0.000 0.867 56 V CB 1.871 33.586 31.823 -0.179 0.000 1.004 56 V HN 0.739 nan 8.190 nan 0.000 0.426 57 S N 3.302 118.992 115.700 -0.018 0.000 2.438 57 S HA 0.594 5.064 4.470 -0.000 0.000 0.293 57 S C 1.238 175.859 174.600 0.035 0.000 1.141 57 S CA 0.192 58.395 58.200 0.005 0.000 1.080 57 S CB 1.558 64.758 63.200 0.000 0.000 0.978 57 S HN 1.006 nan 8.310 nan 0.000 0.479 58 A N 4.908 127.763 122.820 0.059 0.000 1.969 58 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 58 A C 1.957 179.604 177.584 0.105 0.000 1.169 58 A CA 1.521 53.626 52.037 0.113 0.000 0.635 58 A CB -0.480 18.608 19.000 0.147 0.000 0.810 58 A HN 0.955 nan 8.150 nan 0.000 0.445 59 N N -1.160 117.576 118.700 0.059 0.000 2.409 59 N HA -0.026 4.714 4.740 -0.000 0.000 0.174 59 N C 1.611 177.144 175.510 0.039 0.000 1.037 59 N CA 0.531 53.611 53.050 0.051 0.000 0.898 59 N CB -0.167 38.327 38.487 0.012 0.000 1.010 59 N HN 0.461 nan 8.380 nan 0.000 0.445 60 R N 0.509 121.024 120.500 0.026 0.000 2.206 60 R HA 0.076 4.416 4.340 -0.000 0.000 0.198 60 R C 0.380 176.691 176.300 0.017 0.000 0.986 60 R CA 1.078 57.188 56.100 0.017 0.000 1.029 60 R CB 0.427 30.730 30.300 0.006 0.000 0.966 60 R HN 0.304 nan 8.270 nan 0.000 0.487 61 T N -1.474 113.092 114.554 0.020 0.000 3.585 61 T HA 0.244 4.594 4.350 -0.000 0.000 0.252 61 T C -2.066 172.648 174.700 0.023 0.000 1.382 61 T CA -1.538 60.569 62.100 0.011 0.000 1.584 61 T CB 1.243 70.107 68.868 -0.007 0.000 0.892 61 T HN -0.119 nan 8.240 nan 0.000 0.671 62 P HA -0.105 nan 4.420 nan 0.000 0.216 62 P C 0.768 178.074 177.300 0.010 0.000 1.150 62 P CA 1.163 64.318 63.100 0.091 0.000 0.837 62 P CB 0.302 32.079 31.700 0.128 0.000 0.786 63 D N -0.535 119.852 120.400 -0.023 0.000 2.183 63 D HA -0.108 4.532 4.640 -0.000 0.000 0.203 63 D C 2.230 178.453 176.300 -0.128 0.000 0.969 63 D CA 0.677 54.623 54.000 -0.091 0.000 0.842 63 D CB -0.380 40.391 40.800 -0.049 0.000 0.957 63 D HN 0.223 nan 8.370 nan 0.000 0.484 64 R N 0.522 120.979 120.500 -0.071 0.000 2.092 64 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 64 R C 2.227 178.494 176.300 -0.055 0.000 1.119 64 R CA 0.676 56.745 56.100 -0.052 0.000 0.970 64 R CB -0.263 30.019 30.300 -0.030 0.000 0.864 64 R HN 0.092 nan 8.270 nan 0.000 0.440 65 L N 0.862 122.045 121.223 -0.066 0.000 2.056 65 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 65 L C 2.272 178.991 176.870 -0.252 0.000 1.078 65 L CA 2.092 56.913 54.840 -0.032 0.000 0.749 65 L CB -0.797 41.315 42.059 0.087 0.000 0.901 65 L HN 0.221 nan 8.230 nan 0.000 0.433 66 A N -0.534 121.862 122.820 -0.706 0.000 1.865 66 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 66 A C 2.131 179.253 177.584 -0.769 0.000 1.191 66 A CA 2.130 53.249 52.037 -1.531 0.000 0.623 66 A CB -1.204 16.958 19.000 -1.396 0.000 0.826 66 A HN 0.596 nan 8.150 nan 0.000 0.444 67 D N -2.286 117.872 120.400 -0.402 0.000 2.117 67 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 67 D C 1.765 177.984 176.300 -0.134 0.000 0.987 67 D CA 1.577 55.443 54.000 -0.223 0.000 0.829 67 D CB -0.280 40.443 40.800 -0.129 0.000 0.961 67 D HN 0.514 nan 8.370 nan 0.000 0.460 68 Y N 0.687 120.890 120.300 -0.161 0.000 2.114 68 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 68 Y C 2.200 178.068 175.900 -0.053 0.000 1.143 68 Y CA 2.193 60.243 58.100 -0.082 0.000 1.135 68 Y CB -0.653 37.777 38.460 -0.050 0.000 0.980 68 Y HN 0.050 nan 8.280 nan 0.000 0.499 69 A N 0.453 123.311 122.820 0.064 0.000 1.898 69 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 69 A C 2.375 179.957 177.584 -0.004 0.000 1.181 69 A CA 1.713 53.802 52.037 0.086 0.000 0.620 69 A CB -0.835 18.338 19.000 0.290 0.000 0.819 69 A HN 0.547 nan 8.150 nan 0.000 0.442 70 R N -0.212 120.240 120.500 -0.080 0.000 2.081 70 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 70 R C 1.985 178.240 176.300 -0.074 0.000 1.131 70 R CA 2.114 58.180 56.100 -0.057 0.000 0.960 70 R CB -0.407 29.805 30.300 -0.146 0.000 0.856 70 R HN 0.624 nan 8.270 nan 0.000 0.436 71 T N -3.018 111.455 114.554 -0.136 0.000 3.107 71 T HA 0.291 4.641 4.350 -0.000 0.000 0.249 71 T C 1.704 176.298 174.700 -0.178 0.000 1.096 71 T CA 0.363 62.382 62.100 -0.136 0.000 1.012 71 T CB 0.489 69.275 68.868 -0.136 0.000 0.977 71 T HN 0.270 nan 8.240 nan 0.000 0.527 72 A N 2.125 124.800 122.820 -0.240 0.000 1.873 72 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 72 A C 2.800 180.311 177.584 -0.123 0.000 1.193 72 A CA 2.082 53.962 52.037 -0.261 0.000 0.629 72 A CB -1.523 17.329 19.000 -0.247 0.000 0.826 72 A HN 0.777 nan 8.150 nan 0.000 0.447 73 A N 0.656 123.435 122.820 -0.068 0.000 1.877 73 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 73 A C 1.966 179.531 177.584 -0.032 0.000 1.186 73 A CA 1.847 53.865 52.037 -0.031 0.000 0.620 73 A CB -0.789 18.204 19.000 -0.012 0.000 0.822 73 A HN 0.799 nan 8.150 nan 0.000 0.443 74 E N -0.351 119.824 120.200 -0.041 0.000 2.265 74 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 74 E C 1.751 178.328 176.600 -0.039 0.000 0.996 74 E CA 0.943 57.323 56.400 -0.034 0.000 0.832 74 E CB -0.294 29.385 29.700 -0.036 0.000 0.756 74 E HN 0.580 nan 8.360 nan 0.000 0.491 75 R N 0.056 120.520 120.500 -0.060 0.000 2.313 75 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 75 R C 1.002 177.280 176.300 -0.036 0.000 0.958 75 R CA 0.539 56.605 56.100 -0.058 0.000 1.047 75 R CB 0.358 30.601 30.300 -0.096 0.000 0.955 75 R HN 0.459 nan 8.270 nan 0.000 0.481 76 G N 0.628 109.413 108.800 -0.024 0.000 2.176 76 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 76 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 76 G C 0.146 175.052 174.900 0.010 0.000 0.986 76 G CA -0.459 44.640 45.100 -0.002 0.000 0.643 76 G HN 0.137 nan 8.290 nan 0.000 0.522 77 L N 0.332 121.552 121.223 -0.005 0.000 2.456 77 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 77 L C 1.356 178.249 176.870 0.039 0.000 1.189 77 L CA -0.152 54.699 54.840 0.018 0.000 0.846 77 L CB 0.640 42.697 42.059 -0.003 0.000 1.111 77 L HN 0.094 nan 8.230 nan 0.000 0.475 78 N N 0.398 119.137 118.700 0.065 0.000 2.460 78 N HA 0.164 4.904 4.740 -0.000 0.000 0.193 78 N C -0.737 174.826 175.510 0.089 0.000 1.080 78 N CA 0.303 53.410 53.050 0.095 0.000 0.869 78 N CB 0.894 39.472 38.487 0.151 0.000 1.201 78 N HN 0.259 nan 8.380 nan 0.000 0.457 79 V N 1.077 121.039 119.914 0.080 0.000 2.971 79 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 79 V C -0.963 175.183 176.094 0.087 0.000 1.130 79 V CA -0.821 61.525 62.300 0.076 0.000 0.964 79 V CB 2.865 34.727 31.823 0.065 0.000 1.029 79 V HN -0.072 nan 8.190 nan 0.000 0.427 80 I N 4.176 124.803 120.570 0.094 0.000 2.465 80 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 80 I C -0.934 175.241 176.117 0.097 0.000 1.014 80 I CA -0.491 60.885 61.300 0.128 0.000 1.093 80 I CB 2.071 40.174 38.000 0.172 0.000 1.267 80 I HN 0.413 nan 8.210 nan 0.000 0.431 81 I N 5.574 126.198 120.570 0.090 0.000 2.355 81 I HA 0.533 4.703 4.170 -0.000 0.000 0.288 81 I C -0.039 176.118 176.117 0.067 0.000 0.999 81 I CA -0.355 60.982 61.300 0.061 0.000 1.163 81 I CB 1.683 39.705 38.000 0.036 0.000 1.316 81 I HN 0.593 nan 8.210 nan 0.000 0.454 82 A N 4.914 127.772 122.820 0.062 0.000 2.318 82 A HA 0.858 5.178 4.320 -0.000 0.000 0.317 82 A C -0.136 177.477 177.584 0.048 0.000 1.159 82 A CA -0.519 51.552 52.037 0.057 0.000 0.799 82 A CB 1.327 20.369 19.000 0.071 0.000 1.194 82 A HN 0.780 nan 8.150 nan 0.000 0.479 83 G N 0.344 109.172 108.800 0.046 0.000 2.513 83 G HA2 0.822 4.782 3.960 -0.000 0.000 0.317 83 G HA3 0.822 4.782 3.960 -0.000 0.000 0.317 83 G C -0.567 174.357 174.900 0.039 0.000 1.277 83 G CA 0.069 45.194 45.100 0.042 0.000 0.955 83 G HN 1.805 nan 8.290 nan 0.000 0.484 84 A N 0.550 123.390 122.820 0.033 0.000 2.608 84 A HA 0.947 5.267 4.320 -0.000 0.000 0.292 84 A C -0.174 177.419 177.584 0.015 0.000 1.066 84 A CA -0.053 51.998 52.037 0.023 0.000 0.676 84 A CB 1.383 20.396 19.000 0.022 0.000 1.277 84 A HN 1.799 nan 8.150 nan 0.000 0.413 85 G N -1.076 107.726 108.800 0.003 0.000 2.685 85 G HA2 0.804 4.764 3.960 -0.000 0.000 0.298 85 G HA3 0.804 4.764 3.960 -0.000 0.000 0.298 85 G C 0.700 175.588 174.900 -0.020 0.000 1.277 85 G CA 0.273 45.372 45.100 -0.001 0.000 0.986 85 G HN 2.460 nan 8.290 nan 0.000 0.487 86 G N -0.054 108.738 108.800 -0.015 0.000 2.536 86 G HA2 0.193 4.153 3.960 -0.000 0.000 0.280 86 G HA3 0.193 4.153 3.960 -0.000 0.000 0.280 86 G C 0.936 175.814 174.900 -0.037 0.000 1.152 86 G CA 0.726 45.811 45.100 -0.025 0.000 0.970 86 G HN 2.120 nan 8.290 nan 0.000 0.549 87 A N 0.856 123.620 122.820 -0.094 0.000 2.990 87 A HA 0.707 5.027 4.320 -0.000 0.000 0.282 87 A C 0.911 178.316 177.584 -0.299 0.000 1.688 87 A CA 1.399 53.337 52.037 -0.166 0.000 1.391 87 A CB -0.831 18.008 19.000 -0.268 0.000 1.112 87 A HN 2.313 nan 8.150 nan 0.000 0.588 88 A N 1.676 124.463 122.820 -0.055 0.000 2.797 88 A HA 0.341 4.661 4.320 -0.000 0.000 0.296 88 A C 0.609 178.285 177.584 0.154 0.000 1.580 88 A CA -0.173 51.866 52.037 0.004 0.000 1.277 88 A CB -0.859 18.161 19.000 0.033 0.000 1.101 88 A HN 0.896 nan 8.150 nan 0.000 0.562 89 H N 1.671 120.757 119.070 0.026 0.000 2.563 89 H HA -0.003 4.553 4.556 -0.000 0.000 0.264 89 H C 1.743 177.098 175.328 0.044 0.000 0.957 89 H CA 0.133 56.197 56.048 0.028 0.000 1.173 89 H CB 0.367 30.146 29.762 0.028 0.000 1.420 89 H HN 0.627 nan 8.280 nan 0.000 0.551 90 L N 2.387 123.703 121.223 0.156 0.000 1.990 90 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 90 L C -0.935 176.008 176.870 0.121 0.000 1.072 90 L CA 1.913 56.828 54.840 0.125 0.000 0.755 90 L CB -0.885 41.220 42.059 0.077 0.000 0.889 90 L HN 0.097 nan 8.230 nan 0.000 0.432 91 P HA -0.086 nan 4.420 nan 0.000 0.215 91 P C 1.625 178.974 177.300 0.081 0.000 1.157 91 P CA 1.806 64.957 63.100 0.086 0.000 0.863 91 P CB -0.400 31.339 31.700 0.066 0.000 0.787 92 G N -0.714 108.125 108.800 0.065 0.000 2.418 92 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 92 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 92 G C 1.426 176.329 174.900 0.005 0.000 1.158 92 G CA 0.875 45.989 45.100 0.023 0.000 0.771 92 G HN 0.094 nan 8.290 nan 0.000 0.545 93 M N 0.223 119.846 119.600 0.039 0.000 2.254 93 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 93 M C 2.650 179.050 176.300 0.167 0.000 1.066 93 M CA 0.318 55.624 55.300 0.010 0.000 1.123 93 M CB -1.440 31.226 32.600 0.110 0.000 1.388 93 M HN 0.393 nan 8.290 nan 0.000 0.425 94 C N 0.716 120.156 119.300 0.233 0.000 2.432 94 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 94 C C 2.919 178.046 174.990 0.228 0.000 1.249 94 C CA 1.397 60.596 59.018 0.302 0.000 1.725 94 C CB -1.108 26.771 27.740 0.232 0.000 2.028 94 C HN 0.587 nan 8.230 nan 0.000 0.477 95 A N 0.100 122.994 122.820 0.123 0.000 2.019 95 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 95 A C 2.401 180.004 177.584 0.031 0.000 1.164 95 A CA 1.932 54.014 52.037 0.074 0.000 0.644 95 A CB -0.918 18.105 19.000 0.038 0.000 0.805 95 A HN 0.861 nan 8.150 nan 0.000 0.449 96 A N -1.848 120.946 122.820 -0.043 0.000 2.015 96 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 96 A C 1.857 179.346 177.584 -0.159 0.000 1.163 96 A CA 1.108 53.028 52.037 -0.195 0.000 0.646 96 A CB -0.506 18.230 19.000 -0.440 0.000 0.806 96 A HN 0.774 nan 8.150 nan 0.000 0.448 97 W N -0.810 120.505 121.300 0.025 0.000 3.107 97 W HA 0.246 4.906 4.660 -0.000 0.000 0.293 97 W C 0.669 177.197 176.519 0.014 0.000 1.239 97 W CA 0.585 57.943 57.345 0.021 0.000 1.653 97 W CB -0.181 29.298 29.460 0.032 0.000 1.068 97 W HN 0.217 nan 8.180 nan 0.000 0.615 98 T N 0.259 114.944 114.554 0.220 0.000 2.908 98 T HA 0.358 4.708 4.350 -0.000 0.000 0.290 98 T C 0.917 175.664 174.700 0.080 0.000 1.034 98 T CA -0.424 61.753 62.100 0.129 0.000 1.010 98 T CB 1.637 70.571 68.868 0.110 0.000 1.068 98 T HN -0.259 nan 8.240 nan 0.000 0.481 99 R N 2.357 122.889 120.500 0.054 0.000 2.300 99 R HA 0.312 4.652 4.340 -0.000 0.000 0.199 99 R C 0.563 176.880 176.300 0.029 0.000 0.920 99 R CA 0.003 56.123 56.100 0.034 0.000 1.046 99 R CB -0.786 29.527 30.300 0.022 0.000 0.984 99 R HN 0.537 nan 8.270 nan 0.000 0.493 100 L N 3.535 124.780 121.223 0.037 0.000 2.464 100 L HA 0.167 4.507 4.340 -0.000 0.000 0.264 100 L C -1.705 175.191 176.870 0.042 0.000 1.199 100 L CA -1.676 53.187 54.840 0.037 0.000 0.818 100 L CB 0.016 42.101 42.059 0.044 0.000 1.102 100 L HN -0.147 nan 8.230 nan 0.000 0.473 101 P HA 0.118 nan 4.420 nan 0.000 0.276 101 P C -0.962 176.369 177.300 0.051 0.000 1.230 101 P CA -0.134 62.989 63.100 0.038 0.000 0.776 101 P CB 1.274 32.994 31.700 0.033 0.000 0.888 102 V N 4.908 124.852 119.914 0.051 0.000 2.448 102 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 102 V C 0.415 176.538 176.094 0.048 0.000 1.025 102 V CA -0.688 61.649 62.300 0.062 0.000 0.859 102 V CB 1.575 33.442 31.823 0.074 0.000 0.988 102 V HN 0.379 nan 8.190 nan 0.000 0.431 103 L N 4.205 125.456 121.223 0.047 0.000 2.307 103 L HA 0.800 5.140 4.340 -0.000 0.000 0.284 103 L C 0.629 177.521 176.870 0.037 0.000 1.023 103 L CA -0.386 54.474 54.840 0.034 0.000 0.810 103 L CB 1.729 43.803 42.059 0.024 0.000 1.231 103 L HN 0.746 nan 8.230 nan 0.000 0.423 104 G N 2.141 110.959 108.800 0.031 0.000 2.415 104 G HA2 0.586 4.546 3.960 -0.000 0.000 0.327 104 G HA3 0.586 4.546 3.960 -0.000 0.000 0.327 104 G C -1.004 173.911 174.900 0.025 0.000 1.182 104 G CA -0.359 44.761 45.100 0.034 0.000 0.924 104 G HN 0.290 nan 8.290 nan 0.000 0.470 105 V N 3.881 123.811 119.914 0.026 0.000 2.357 105 V HA 0.321 4.441 4.120 -0.000 0.000 0.284 105 V C -2.218 173.889 176.094 0.021 0.000 1.018 105 V CA -1.654 60.658 62.300 0.019 0.000 0.841 105 V CB 2.082 33.916 31.823 0.017 0.000 0.991 105 V HN 0.574 nan 8.190 nan 0.000 0.437 106 P HA 0.216 nan 4.420 nan 0.000 0.280 106 P C -0.366 176.941 177.300 0.012 0.000 1.300 106 P CA -0.065 63.044 63.100 0.016 0.000 0.785 106 P CB 0.808 32.516 31.700 0.013 0.000 0.874 107 V N 3.930 123.853 119.914 0.015 0.000 2.530 107 V HA 0.065 4.185 4.120 -0.000 0.000 0.282 107 V C 0.997 177.096 176.094 0.010 0.000 1.048 107 V CA -0.366 61.943 62.300 0.014 0.000 0.997 107 V CB 0.483 32.318 31.823 0.020 0.000 0.987 107 V HN 0.547 nan 8.190 nan 0.000 0.477 108 E N 3.052 123.256 120.200 0.007 0.000 2.465 108 E HA 0.133 4.483 4.350 -0.000 0.000 0.260 108 E C 0.146 176.749 176.600 0.006 0.000 0.980 108 E CA -0.172 56.231 56.400 0.005 0.000 0.927 108 E CB 0.593 30.294 29.700 0.002 0.000 0.934 108 E HN 0.876 nan 8.360 nan 0.000 0.459 109 S N 3.714 119.417 115.700 0.004 0.000 2.651 109 S HA 0.282 4.752 4.470 -0.000 0.000 0.291 109 S C 0.898 175.500 174.600 0.003 0.000 1.141 109 S CA -0.893 57.309 58.200 0.003 0.000 1.027 109 S CB 2.078 65.278 63.200 0.001 0.000 1.043 109 S HN 0.744 nan 8.310 nan 0.000 0.530 110 R N 0.788 121.290 120.500 0.003 0.000 2.075 110 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 110 R C 2.196 178.498 176.300 0.003 0.000 1.140 110 R CA 1.767 57.869 56.100 0.003 0.000 0.928 110 R CB -1.111 29.191 30.300 0.004 0.000 0.834 110 R HN 0.834 nan 8.270 nan 0.000 0.429 111 A N 0.956 123.778 122.820 0.002 0.000 1.840 111 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 111 A C 2.072 179.657 177.584 0.002 0.000 1.198 111 A CA 1.006 53.045 52.037 0.002 0.000 0.608 111 A CB -0.372 18.629 19.000 0.002 0.000 0.839 111 A HN 0.384 nan 8.150 nan 0.000 0.443 112 L N -0.800 120.424 121.223 0.003 0.000 2.627 112 L HA 0.058 4.398 4.340 -0.000 0.000 0.232 112 L C 0.021 176.893 176.870 0.003 0.000 1.150 112 L CA -0.092 54.750 54.840 0.003 0.000 0.917 112 L CB -0.108 41.954 42.059 0.004 0.000 1.104 112 L HN 0.252 nan 8.230 nan 0.000 0.445 113 K N 0.442 120.843 120.400 0.002 0.000 3.016 113 K HA -0.251 4.069 4.320 -0.000 0.000 0.262 113 K C 1.088 177.689 176.600 0.002 0.000 1.043 113 K CA 0.788 57.076 56.287 0.002 0.000 0.761 113 K CB -2.291 30.210 32.500 0.001 0.000 1.230 113 K HN 0.664 nan 8.250 nan 0.000 0.485 114 G N -0.645 108.157 108.800 0.003 0.000 2.176 114 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.253 114 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.253 114 G C 0.910 175.814 174.900 0.007 0.000 0.979 114 G CA 0.472 45.575 45.100 0.005 0.000 0.641 114 G HN 0.208 nan 8.290 nan 0.000 0.530 115 M N 1.351 120.955 119.600 0.006 0.000 2.175 115 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 115 M C 2.351 178.658 176.300 0.012 0.000 1.063 115 M CA 2.325 57.630 55.300 0.008 0.000 1.119 115 M CB -0.938 31.666 32.600 0.006 0.000 1.377 115 M HN 0.542 nan 8.290 nan 0.000 0.415 116 D N -0.671 119.736 120.400 0.012 0.000 2.144 116 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 116 D C 1.755 178.068 176.300 0.021 0.000 0.978 116 D CA 1.385 55.395 54.000 0.017 0.000 0.833 116 D CB -0.799 40.008 40.800 0.012 0.000 0.961 116 D HN 0.179 nan 8.370 nan 0.000 0.470 117 S N 0.375 116.084 115.700 0.015 0.000 2.356 117 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 117 S C 1.805 176.420 174.600 0.025 0.000 1.032 117 S CA 0.903 59.115 58.200 0.019 0.000 1.005 117 S CB -0.503 62.704 63.200 0.013 0.000 0.867 117 S HN 0.261 nan 8.310 nan 0.000 0.449 118 L N 2.013 123.247 121.223 0.019 0.000 1.994 118 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 118 L C 2.021 178.904 176.870 0.021 0.000 1.071 118 L CA 1.687 56.538 54.840 0.018 0.000 0.745 118 L CB -0.729 41.337 42.059 0.012 0.000 0.892 118 L HN 0.278 nan 8.230 nan 0.000 0.431 119 L N -1.067 120.169 121.223 0.021 0.000 2.083 119 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 119 L C 2.385 179.274 176.870 0.031 0.000 1.083 119 L CA 1.263 56.116 54.840 0.022 0.000 0.752 119 L CB -0.695 41.375 42.059 0.019 0.000 0.899 119 L HN 0.244 nan 8.230 nan 0.000 0.433 120 S N -0.293 115.436 115.700 0.048 0.000 2.474 120 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 120 S C 1.818 176.461 174.600 0.072 0.000 0.997 120 S CA 0.971 59.219 58.200 0.081 0.000 0.949 120 S CB -0.022 63.255 63.200 0.127 0.000 0.766 120 S HN 0.330 nan 8.310 nan 0.000 0.517 121 I N -0.771 119.829 120.570 0.050 0.000 2.899 121 I HA 0.072 4.242 4.170 -0.000 0.000 0.257 121 I C 2.139 178.271 176.117 0.025 0.000 1.115 121 I CA 0.336 61.661 61.300 0.042 0.000 1.451 121 I CB -0.264 37.759 38.000 0.039 0.000 1.251 121 I HN 0.097 nan 8.210 nan 0.000 0.456 122 V N 0.997 120.923 119.914 0.020 0.000 2.548 122 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 122 V C 1.658 177.756 176.094 0.006 0.000 1.055 122 V CA 1.501 63.808 62.300 0.012 0.000 1.065 122 V CB -0.351 31.478 31.823 0.010 0.000 0.681 122 V HN 0.398 nan 8.190 nan 0.000 0.462 123 Q N 0.337 120.140 119.800 0.006 0.000 2.283 123 Q HA 0.159 4.499 4.340 -0.000 0.000 0.223 123 Q C 0.212 176.206 176.000 -0.010 0.000 0.918 123 Q CA 0.052 55.854 55.803 -0.001 0.000 0.952 123 Q CB -0.254 28.484 28.738 -0.000 0.000 1.030 123 Q HN 0.478 nan 8.270 nan 0.000 0.452 124 M N 2.453 122.047 119.600 -0.010 0.000 2.248 124 M HA 0.118 4.598 4.480 -0.000 0.000 0.345 124 M C -1.679 174.608 176.300 -0.022 0.000 1.243 124 M CA -1.403 53.885 55.300 -0.020 0.000 1.090 124 M CB -0.396 32.194 32.600 -0.017 0.000 1.683 124 M HN 0.008 nan 8.290 nan 0.000 0.450 125 P HA 0.188 nan 4.420 nan 0.000 0.274 125 P C 0.021 177.305 177.300 -0.027 0.000 1.237 125 P CA -0.395 62.688 63.100 -0.029 0.000 0.793 125 P CB 0.283 31.960 31.700 -0.037 0.000 0.977 126 G N -0.313 108.474 108.800 -0.022 0.000 2.265 126 G HA2 0.308 4.268 3.960 -0.000 0.000 0.240 126 G HA3 0.308 4.268 3.960 -0.000 0.000 0.240 126 G C 0.962 175.848 174.900 -0.023 0.000 1.270 126 G CA 0.365 45.453 45.100 -0.020 0.000 0.901 126 G HN 0.909 nan 8.290 nan 0.000 0.507 127 G N 0.115 108.902 108.800 -0.022 0.000 2.352 127 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.204 127 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.204 127 G C 0.073 174.957 174.900 -0.027 0.000 1.004 127 G CA 0.154 45.239 45.100 -0.024 0.000 0.648 127 G HN 1.548 nan 8.290 nan 0.000 0.491 128 V N 2.865 122.762 119.914 -0.029 0.000 2.443 128 V HA 0.462 4.582 4.120 -0.000 0.000 0.272 128 V C -2.332 173.751 176.094 -0.018 0.000 1.002 128 V CA -1.245 61.038 62.300 -0.030 0.000 0.840 128 V CB 1.626 33.418 31.823 -0.052 0.000 1.042 128 V HN 0.202 nan 8.190 nan 0.000 0.446 129 P HA 0.480 nan 4.420 nan 0.000 0.277 129 P C -0.859 176.446 177.300 0.009 0.000 1.240 129 P CA -0.340 62.760 63.100 -0.000 0.000 0.798 129 P CB 1.456 33.157 31.700 0.002 0.000 0.979 130 V N 1.763 121.683 119.914 0.011 0.000 2.577 130 V HA 0.432 4.552 4.120 -0.000 0.000 0.294 130 V C 0.414 176.518 176.094 0.017 0.000 1.052 130 V CA -0.671 61.641 62.300 0.020 0.000 0.891 130 V CB 1.775 33.611 31.823 0.023 0.000 1.017 130 V HN 0.760 nan 8.190 nan 0.000 0.436 131 G N 3.024 111.836 108.800 0.019 0.000 2.396 131 G HA2 0.429 4.389 3.960 -0.000 0.000 0.292 131 G HA3 0.429 4.389 3.960 -0.000 0.000 0.292 131 G C 0.148 175.057 174.900 0.015 0.000 1.106 131 G CA 0.067 45.176 45.100 0.015 0.000 1.055 131 G HN 0.580 nan 8.290 nan 0.000 0.424 132 T N 3.801 118.362 114.554 0.013 0.000 2.882 132 T HA 0.496 4.846 4.350 -0.000 0.000 0.287 132 T C 0.294 174.999 174.700 0.008 0.000 0.992 132 T CA -0.547 61.560 62.100 0.012 0.000 1.076 132 T CB 1.587 70.463 68.868 0.013 0.000 0.961 132 T HN 0.095 nan 8.240 nan 0.000 0.490 133 L N 1.310 122.537 121.223 0.007 0.000 2.299 133 L HA 0.751 5.091 4.340 -0.000 0.000 0.268 133 L C 0.922 177.792 176.870 0.000 0.000 1.012 133 L CA -1.150 53.691 54.840 0.001 0.000 0.816 133 L CB 0.548 42.605 42.059 -0.003 0.000 1.355 133 L HN 0.768 nan 8.230 nan 0.000 0.457 134 A N 0.274 123.092 122.820 -0.004 0.000 2.448 134 A HA 0.295 4.615 4.320 -0.000 0.000 0.239 134 A C 0.255 177.834 177.584 -0.008 0.000 1.080 134 A CA -0.204 51.829 52.037 -0.006 0.000 0.779 134 A CB -0.289 18.704 19.000 -0.011 0.000 1.026 134 A HN 0.542 nan 8.150 nan 0.000 0.499 135 I N 1.651 122.217 120.570 -0.007 0.000 2.683 135 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 135 I C 1.288 177.396 176.117 -0.015 0.000 1.175 135 I CA 1.658 62.954 61.300 -0.006 0.000 1.429 135 I CB -0.420 37.578 38.000 -0.004 0.000 1.371 135 I HN 1.167 nan 8.210 nan 0.000 0.569 136 G N 4.231 113.024 108.800 -0.012 0.000 2.615 136 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 136 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 136 G C 0.686 175.563 174.900 -0.040 0.000 1.339 136 G CA 0.023 45.111 45.100 -0.021 0.000 0.884 136 G HN 0.896 nan 8.290 nan 0.000 0.559 137 A N -0.937 121.835 122.820 -0.081 0.000 1.917 137 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 137 A C 2.810 180.280 177.584 -0.189 0.000 1.182 137 A CA 3.378 55.295 52.037 -0.199 0.000 0.633 137 A CB -0.917 17.805 19.000 -0.463 0.000 0.819 137 A HN 1.618 nan 8.150 nan 0.000 0.448 138 S N -0.664 114.958 115.700 -0.130 0.000 2.382 138 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 138 S C 2.040 176.609 174.600 -0.051 0.000 1.027 138 S CA 1.137 59.286 58.200 -0.085 0.000 0.991 138 S CB -0.603 62.564 63.200 -0.055 0.000 0.823 138 S HN 0.801 nan 8.310 nan 0.000 0.469 139 G N 1.150 109.926 108.800 -0.040 0.000 2.408 139 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.217 139 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.217 139 G C 1.549 176.437 174.900 -0.020 0.000 1.150 139 G CA 0.826 45.913 45.100 -0.022 0.000 0.776 139 G HN 0.563 nan 8.290 nan 0.000 0.542 140 A N 0.788 123.597 122.820 -0.019 0.000 1.877 140 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 140 A C 2.207 179.781 177.584 -0.017 0.000 1.186 140 A CA 2.132 54.166 52.037 -0.005 0.000 0.620 140 A CB -0.437 18.580 19.000 0.028 0.000 0.822 140 A HN 0.393 nan 8.150 nan 0.000 0.443 141 K N -0.589 119.797 120.400 -0.023 0.000 2.057 141 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 141 K C 1.573 178.135 176.600 -0.063 0.000 1.049 141 K CA 1.593 57.859 56.287 -0.034 0.000 0.931 141 K CB -0.193 32.292 32.500 -0.025 0.000 0.714 141 K HN 0.388 nan 8.250 nan 0.000 0.440 142 N N 0.617 119.290 118.700 -0.045 0.000 2.309 142 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 142 N C 1.466 176.945 175.510 -0.052 0.000 1.018 142 N CA 1.068 54.091 53.050 -0.046 0.000 0.876 142 N CB -0.188 38.287 38.487 -0.021 0.000 0.972 142 N HN 0.299 nan 8.380 nan 0.000 0.434 143 A N 0.789 123.584 122.820 -0.042 0.000 1.898 143 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 143 A C 2.326 179.874 177.584 -0.059 0.000 1.181 143 A CA 1.761 53.777 52.037 -0.035 0.000 0.620 143 A CB -0.733 18.257 19.000 -0.018 0.000 0.819 143 A HN 0.287 nan 8.150 nan 0.000 0.442 144 A N -0.329 122.438 122.820 -0.088 0.000 1.898 144 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 144 A C 2.160 179.645 177.584 -0.166 0.000 1.181 144 A CA 1.417 53.375 52.037 -0.133 0.000 0.620 144 A CB -0.575 18.328 19.000 -0.161 0.000 0.819 144 A HN 0.455 nan 8.150 nan 0.000 0.442 145 L N -1.042 120.066 121.223 -0.190 0.000 2.093 145 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 145 L C 2.520 179.309 176.870 -0.134 0.000 1.085 145 L CA 0.900 55.599 54.840 -0.234 0.000 0.755 145 L CB -0.405 41.499 42.059 -0.257 0.000 0.904 145 L HN 0.449 nan 8.230 nan 0.000 0.435 146 L N 0.089 121.262 121.223 -0.083 0.000 2.056 146 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 146 L C 2.632 179.482 176.870 -0.032 0.000 1.078 146 L CA 2.010 56.825 54.840 -0.042 0.000 0.749 146 L CB -0.829 41.217 42.059 -0.022 0.000 0.901 146 L HN 0.134 nan 8.230 nan 0.000 0.433 147 A N -0.421 122.374 122.820 -0.041 0.000 1.908 147 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 147 A C 2.454 180.016 177.584 -0.037 0.000 1.181 147 A CA 1.950 53.972 52.037 -0.024 0.000 0.627 147 A CB -1.169 17.810 19.000 -0.035 0.000 0.818 147 A HN 0.575 nan 8.150 nan 0.000 0.445 148 A N 0.327 123.097 122.820 -0.083 0.000 1.902 148 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 148 A C 2.505 180.053 177.584 -0.059 0.000 1.181 148 A CA 2.356 54.335 52.037 -0.097 0.000 0.623 148 A CB -1.007 17.895 19.000 -0.164 0.000 0.818 148 A HN 1.054 nan 8.150 nan 0.000 0.443 149 S N -0.205 115.469 115.700 -0.042 0.000 2.423 149 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 149 S C 1.825 176.450 174.600 0.041 0.000 1.014 149 S CA 1.307 59.504 58.200 -0.004 0.000 0.965 149 S CB -0.650 62.549 63.200 -0.002 0.000 0.785 149 S HN 0.485 nan 8.310 nan 0.000 0.495 150 I N 1.173 121.777 120.570 0.056 0.000 2.193 150 I HA -0.076 4.094 4.170 -0.000 0.000 0.240 150 I C 2.367 178.649 176.117 0.276 0.000 1.084 150 I CA 1.060 62.441 61.300 0.135 0.000 1.365 150 I CB -0.333 37.735 38.000 0.114 0.000 1.064 150 I HN 0.262 nan 8.210 nan 0.000 0.410 151 L N 0.616 121.903 121.223 0.107 0.000 2.131 151 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 151 L C 2.738 179.440 176.870 -0.281 0.000 1.092 151 L CA 1.096 55.821 54.840 -0.192 0.000 0.759 151 L CB -0.711 41.217 42.059 -0.218 0.000 0.903 151 L HN 0.234 nan 8.230 nan 0.000 0.435 152 A N 0.065 122.847 122.820 -0.063 0.000 2.070 152 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 152 A C 2.210 179.833 177.584 0.065 0.000 1.159 152 A CA 1.085 53.104 52.037 -0.030 0.000 0.656 152 A CB -0.608 18.390 19.000 -0.004 0.000 0.800 152 A HN 0.406 nan 8.150 nan 0.000 0.453 153 L N -1.631 119.719 121.223 0.212 0.000 2.265 153 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 153 L C 1.605 178.700 176.870 0.374 0.000 1.117 153 L CA 1.280 56.285 54.840 0.275 0.000 0.782 153 L CB -0.440 41.767 42.059 0.246 0.000 0.914 153 L HN 0.848 nan 8.230 nan 0.000 0.441 154 Y N -4.333 115.969 120.300 0.003 0.000 2.738 154 Y HA 0.408 4.958 4.550 -0.000 0.000 0.249 154 Y C 0.299 176.202 175.900 0.005 0.000 1.157 154 Y CA -0.919 57.183 58.100 0.004 0.000 1.189 154 Y CB 0.069 38.531 38.460 0.004 0.000 1.262 154 Y HN -0.058 nan 8.280 nan 0.000 0.554 155 N N 2.353 120.997 118.700 -0.093 0.000 2.648 155 N HA 0.297 5.037 4.740 -0.000 0.000 0.261 155 N C -2.574 172.906 175.510 -0.050 0.000 1.138 155 N CA -2.224 50.754 53.050 -0.119 0.000 0.804 155 N CB 1.826 40.175 38.487 -0.230 0.000 1.237 155 N HN -0.058 nan 8.380 nan 0.000 0.532 156 P HA -0.132 nan 4.420 nan 0.000 0.216 156 P C 1.063 178.361 177.300 -0.004 0.000 1.153 156 P CA 1.591 64.692 63.100 0.002 0.000 0.858 156 P CB 0.379 32.085 31.700 0.010 0.000 0.789 157 A N -0.717 122.096 122.820 -0.012 0.000 1.877 157 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 157 A C 2.154 179.731 177.584 -0.011 0.000 1.186 157 A CA 1.720 53.752 52.037 -0.008 0.000 0.620 157 A CB -1.688 17.305 19.000 -0.011 0.000 0.822 157 A HN 0.186 nan 8.150 nan 0.000 0.443 158 L N -0.220 120.984 121.223 -0.032 0.000 2.046 158 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 158 L C 2.611 179.469 176.870 -0.021 0.000 1.077 158 L CA 2.178 56.995 54.840 -0.038 0.000 0.747 158 L CB -0.875 41.138 42.059 -0.078 0.000 0.896 158 L HN 0.341 nan 8.230 nan 0.000 0.432 159 A N -0.352 122.458 122.820 -0.016 0.000 1.940 159 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 159 A C 2.453 180.050 177.584 0.022 0.000 1.176 159 A CA 1.922 53.962 52.037 0.006 0.000 0.631 159 A CB -1.143 17.865 19.000 0.014 0.000 0.814 159 A HN 0.599 nan 8.150 nan 0.000 0.446 160 A N -0.385 122.447 122.820 0.020 0.000 1.898 160 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 160 A C 2.248 179.860 177.584 0.046 0.000 1.181 160 A CA 1.322 53.378 52.037 0.031 0.000 0.620 160 A CB -0.419 18.596 19.000 0.024 0.000 0.819 160 A HN 0.540 nan 8.150 nan 0.000 0.442 161 R N -1.162 119.363 120.500 0.042 0.000 2.092 161 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 161 R C 2.081 178.445 176.300 0.107 0.000 1.119 161 R CA 1.359 57.499 56.100 0.066 0.000 0.970 161 R CB -0.557 29.769 30.300 0.043 0.000 0.864 161 R HN 0.480 nan 8.270 nan 0.000 0.440 162 L N 1.587 122.851 121.223 0.069 0.000 2.056 162 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 162 L C 2.261 179.226 176.870 0.158 0.000 1.078 162 L CA 1.944 56.837 54.840 0.088 0.000 0.749 162 L CB -0.551 41.517 42.059 0.015 0.000 0.901 162 L HN 0.036 nan 8.230 nan 0.000 0.433 163 E N -0.747 119.515 120.200 0.105 0.000 2.058 163 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 163 E C 1.983 178.648 176.600 0.108 0.000 0.997 163 E CA 2.288 58.746 56.400 0.095 0.000 0.801 163 E CB -0.624 29.113 29.700 0.061 0.000 0.746 163 E HN 0.512 nan 8.360 nan 0.000 0.450 164 T N -0.426 114.193 114.554 0.108 0.000 2.788 164 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 164 T C 1.227 175.995 174.700 0.113 0.000 1.044 164 T CA 1.300 63.453 62.100 0.089 0.000 1.139 164 T CB -0.609 68.307 68.868 0.079 0.000 0.867 164 T HN 0.430 nan 8.240 nan 0.000 0.454 165 W N 2.204 123.504 121.300 0.000 0.000 2.355 165 W HA -0.100 4.560 4.660 -0.000 0.000 0.309 165 W C 2.370 178.888 176.519 -0.001 0.000 1.206 165 W CA 0.822 58.166 57.345 -0.001 0.000 1.284 165 W CB 0.025 29.484 29.460 -0.001 0.000 1.145 165 W HN -0.075 nan 8.180 nan 0.000 0.502 166 R N 0.262 120.986 120.500 0.373 0.000 2.081 166 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 166 R C 2.217 178.530 176.300 0.021 0.000 1.131 166 R CA 1.598 57.836 56.100 0.230 0.000 0.960 166 R CB -1.677 28.758 30.300 0.225 0.000 0.856 166 R HN 0.337 nan 8.270 nan 0.000 0.436 167 A N 1.226 124.058 122.820 0.021 0.000 1.902 167 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 167 A C 2.206 179.744 177.584 -0.077 0.000 1.181 167 A CA 1.189 53.215 52.037 -0.018 0.000 0.623 167 A CB -0.535 18.466 19.000 0.001 0.000 0.818 167 A HN 0.218 nan 8.150 nan 0.000 0.443 168 L N -0.147 120.999 121.223 -0.128 0.000 2.046 168 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 168 L C 2.548 179.270 176.870 -0.247 0.000 1.077 168 L CA 2.637 57.367 54.840 -0.184 0.000 0.747 168 L CB -0.789 41.131 42.059 -0.231 0.000 0.896 168 L HN 0.625 nan 8.230 nan 0.000 0.432 169 Q N -1.282 118.296 119.800 -0.370 0.000 2.061 169 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 169 Q C 1.919 177.809 176.000 -0.184 0.000 0.984 169 Q CA 2.668 58.252 55.803 -0.366 0.000 0.846 169 Q CB -0.188 28.270 28.738 -0.466 0.000 0.902 169 Q HN 0.554 nan 8.270 nan 0.000 0.421 170 T N 0.349 114.829 114.554 -0.123 0.000 2.746 170 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 170 T C 1.683 176.343 174.700 -0.066 0.000 1.039 170 T CA 1.265 63.323 62.100 -0.069 0.000 1.142 170 T CB -0.319 68.526 68.868 -0.038 0.000 0.866 170 T HN 0.480 nan 8.240 nan 0.000 0.444 171 A N 0.853 123.628 122.820 -0.075 0.000 2.066 171 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 171 A C 2.375 179.918 177.584 -0.068 0.000 1.157 171 A CA 1.128 53.128 52.037 -0.062 0.000 0.670 171 A CB -0.340 18.625 19.000 -0.058 0.000 0.804 171 A HN 0.414 nan 8.150 nan 0.000 0.453 172 S N -0.467 115.178 115.700 -0.092 0.000 2.558 172 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 172 S C 0.498 175.055 174.600 -0.072 0.000 0.975 172 S CA -0.125 58.022 58.200 -0.089 0.000 0.912 172 S CB -0.081 63.045 63.200 -0.123 0.000 0.776 172 S HN 0.243 nan 8.310 nan 0.000 0.526 173 V N 5.505 125.380 119.914 -0.064 0.000 2.479 173 V HA 0.143 4.263 4.120 -0.000 0.000 0.281 173 V C -1.547 174.525 176.094 -0.038 0.000 1.031 173 V CA -1.677 60.593 62.300 -0.049 0.000 1.038 173 V CB -0.095 31.703 31.823 -0.042 0.000 0.981 173 V HN 0.290 nan 8.190 nan 0.000 0.478 174 P HA 0.158 nan 4.420 nan 0.000 0.269 174 P C 0.283 177.570 177.300 -0.022 0.000 1.215 174 P CA -0.314 62.771 63.100 -0.026 0.000 0.780 174 P CB 0.920 32.606 31.700 -0.024 0.000 0.898 175 N N -0.502 118.187 118.700 -0.019 0.000 2.416 175 N HA -0.011 4.729 4.740 -0.000 0.000 0.177 175 N C 0.544 176.046 175.510 -0.013 0.000 1.036 175 N CA 0.637 53.677 53.050 -0.016 0.000 0.901 175 N CB 0.178 38.657 38.487 -0.014 0.000 0.976 175 N HN 0.587 nan 8.380 nan 0.000 0.444 176 S N 0.355 116.047 115.700 -0.013 0.000 2.564 176 S HA 0.586 5.056 4.470 -0.000 0.000 0.274 176 S C -2.923 171.670 174.600 -0.012 0.000 1.124 176 S CA -1.131 57.063 58.200 -0.011 0.000 0.869 176 S CB 2.399 65.594 63.200 -0.010 0.000 1.105 176 S HN -0.091 nan 8.310 nan 0.000 0.472 177 P HA 0.412 nan 4.420 nan 0.000 0.277 177 P C -0.740 176.554 177.300 -0.009 0.000 1.240 177 P CA -0.572 62.522 63.100 -0.010 0.000 0.798 177 P CB 0.477 32.172 31.700 -0.009 0.000 0.979 178 I N 2.258 122.823 120.570 -0.009 0.000 2.278 178 I HA -0.020 4.150 4.170 -0.000 0.000 0.300 178 I C 1.518 177.631 176.117 -0.007 0.000 1.174 178 I CA -0.050 61.245 61.300 -0.008 0.000 1.347 178 I CB -0.136 37.858 38.000 -0.009 0.000 1.473 178 I HN 0.434 nan 8.210 nan 0.000 0.595 179 T N 2.009 116.559 114.554 -0.007 0.000 3.650 179 T HA -0.005 4.345 4.350 -0.000 0.000 0.254 179 T C 0.578 175.275 174.700 -0.005 0.000 1.130 179 T CA -0.082 62.015 62.100 -0.006 0.000 0.984 179 T CB -0.515 68.350 68.868 -0.005 0.000 1.039 179 T HN 0.782 nan 8.240 nan 0.000 0.586 180 E N 0.000 120.197 120.200 -0.005 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 180 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440