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 2fw6_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 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 58.201 58.200 0.002 0.000 1.107 20 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 21 A N 3.670 126.495 122.820 0.008 0.000 2.511 21 A HA 0.551 4.871 4.320 0.000 0.000 0.242 21 A C -2.241 175.355 177.584 0.021 0.000 1.069 21 A CA -0.669 51.374 52.037 0.010 0.000 0.763 21 A CB -0.264 18.743 19.000 0.012 0.000 1.001 21 A HN 0.433 nan 8.150 nan 0.000 0.498 22 P HA 0.146 nan 4.420 nan 0.000 0.271 22 P C 0.583 177.920 177.300 0.062 0.000 1.216 22 P CA 0.078 63.207 63.100 0.049 0.000 0.771 22 P CB 1.098 32.829 31.700 0.051 0.000 0.864 23 V N 1.225 121.188 119.914 0.082 0.000 3.645 23 V HA 0.219 4.339 4.120 0.000 0.000 0.275 23 V C 0.444 176.591 176.094 0.089 0.000 1.356 23 V CA 0.242 62.589 62.300 0.079 0.000 1.051 23 V CB 0.348 32.215 31.823 0.074 0.000 0.828 23 V HN 0.182 nan 8.190 nan 0.000 0.441 24 V N 1.175 121.159 119.914 0.117 0.000 2.656 24 V HA 0.882 5.002 4.120 0.000 0.000 0.307 24 V C 0.370 176.568 176.094 0.173 0.000 1.051 24 V CA 0.089 62.461 62.300 0.120 0.000 0.893 24 V CB 1.522 33.392 31.823 0.078 0.000 0.999 24 V HN 0.402 nan 8.190 nan 0.000 0.426 25 G N 4.131 113.037 108.800 0.176 0.000 2.487 25 G HA2 0.720 4.680 3.960 0.000 0.000 0.314 25 G HA3 0.720 4.680 3.960 0.000 0.000 0.314 25 G C -0.931 174.083 174.900 0.190 0.000 1.267 25 G CA -0.461 44.785 45.100 0.242 0.000 0.937 25 G HN 0.607 nan 8.290 nan 0.000 0.481 26 I N 3.833 124.501 120.570 0.163 0.000 2.312 26 I HA 0.387 4.557 4.170 0.000 0.000 0.290 26 I C 0.146 176.293 176.117 0.050 0.000 1.008 26 I CA -0.638 60.732 61.300 0.117 0.000 1.226 26 I CB 1.313 39.408 38.000 0.158 0.000 1.371 26 I HN 0.429 nan 8.210 nan 0.000 0.468 27 I N 5.408 125.983 120.570 0.008 0.000 2.646 27 I HA 0.741 4.911 4.170 0.000 0.000 0.299 27 I C -0.650 175.460 176.117 -0.010 0.000 1.036 27 I CA -0.826 60.424 61.300 -0.084 0.000 1.074 27 I CB 2.237 40.105 38.000 -0.220 0.000 1.258 27 I HN 0.589 nan 8.210 nan 0.000 0.430 28 M N 2.536 122.125 119.600 -0.019 0.000 2.520 28 M HA 0.549 5.029 4.480 0.000 0.000 0.283 28 M C 0.130 176.430 176.300 0.000 0.000 1.237 28 M CA -0.623 54.692 55.300 0.025 0.000 0.885 28 M CB 1.980 34.633 32.600 0.090 0.000 1.727 28 M HN 0.697 nan 8.290 nan 0.000 0.468 29 G N 1.241 110.049 108.800 0.013 0.000 2.471 29 G HA2 0.149 4.109 3.960 0.000 0.000 0.219 29 G HA3 0.149 4.109 3.960 0.000 0.000 0.219 29 G C 0.333 175.234 174.900 0.002 0.000 1.125 29 G CA 1.003 46.105 45.100 0.004 0.000 0.775 29 G HN 1.063 nan 8.290 nan 0.000 0.548 30 S N -2.557 113.153 115.700 0.016 0.000 2.636 30 S HA 0.361 4.831 4.470 0.000 0.000 0.268 30 S C 0.374 174.997 174.600 0.038 0.000 1.159 30 S CA -0.030 58.179 58.200 0.015 0.000 0.815 30 S CB 1.489 64.700 63.200 0.018 0.000 1.130 30 S HN -0.021 nan 8.310 nan 0.000 0.471 31 Q N 1.712 121.528 119.800 0.027 0.000 2.170 31 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 31 Q C 1.986 178.062 176.000 0.127 0.000 0.976 31 Q CA 2.770 58.606 55.803 0.055 0.000 0.858 31 Q CB -0.788 27.963 28.738 0.021 0.000 0.907 31 Q HN 0.887 nan 8.270 nan 0.000 0.433 32 S N -0.405 115.347 115.700 0.086 0.000 2.419 32 S HA -0.148 4.322 4.470 0.000 0.000 0.235 32 S C 1.179 175.840 174.600 0.102 0.000 1.019 32 S CA 1.300 59.550 58.200 0.083 0.000 0.982 32 S CB -0.345 62.884 63.200 0.049 0.000 0.789 32 S HN 0.407 nan 8.310 nan 0.000 0.490 33 D N 0.138 120.608 120.400 0.117 0.000 2.317 33 D HA 0.005 4.645 4.640 0.000 0.000 0.211 33 D C 1.301 177.721 176.300 0.200 0.000 0.966 33 D CA 0.283 54.357 54.000 0.123 0.000 0.876 33 D CB -0.480 40.381 40.800 0.102 0.000 0.927 33 D HN 0.632 nan 8.370 nan 0.000 0.519 34 W N 1.843 123.143 121.300 0.001 0.000 2.342 34 W HA -0.250 4.410 4.660 -0.000 0.000 0.297 34 W C 1.824 178.341 176.519 -0.003 0.000 1.213 34 W CA 1.045 58.388 57.345 -0.004 0.000 1.251 34 W CB 0.292 29.744 29.460 -0.012 0.000 1.136 34 W HN -0.081 nan 8.180 nan 0.000 0.526 35 E N 0.192 120.370 120.200 -0.037 0.000 2.171 35 E HA -0.191 4.159 4.350 0.000 0.000 0.197 35 E C 1.896 178.413 176.600 -0.138 0.000 0.997 35 E CA 2.502 58.802 56.400 -0.166 0.000 0.810 35 E CB -0.521 29.161 29.700 -0.029 0.000 0.738 35 E HN 0.088 nan 8.360 nan 0.000 0.467 36 T N -0.015 114.519 114.554 -0.033 0.000 2.866 36 T HA 0.006 4.356 4.350 0.000 0.000 0.250 36 T C 1.519 176.236 174.700 0.029 0.000 1.033 36 T CA 1.125 63.259 62.100 0.057 0.000 1.145 36 T CB -0.063 68.832 68.868 0.044 0.000 0.866 36 T HN 0.116 nan 8.240 nan 0.000 0.434 37 M N 2.213 121.804 119.600 -0.014 0.000 2.460 37 M HA 0.031 4.511 4.480 0.000 0.000 0.263 37 M C 2.192 178.354 176.300 -0.229 0.000 1.071 37 M CA 0.979 56.285 55.300 0.009 0.000 1.096 37 M CB -1.151 31.576 32.600 0.211 0.000 1.408 37 M HN 0.375 nan 8.290 nan 0.000 0.463 38 R N -0.667 119.334 120.500 -0.832 0.000 2.152 38 R HA -0.140 4.200 4.340 0.000 0.000 0.232 38 R C 1.622 177.571 176.300 -0.585 0.000 1.117 38 R CA 1.243 56.575 56.100 -1.279 0.000 0.981 38 R CB -0.916 28.338 30.300 -1.744 0.000 0.870 38 R HN 0.430 nan 8.270 nan 0.000 0.451 39 H N 0.739 119.626 119.070 -0.305 0.000 2.457 39 H HA 0.066 4.622 4.556 0.000 0.000 0.294 39 H C 2.137 177.389 175.328 -0.127 0.000 1.064 39 H CA 1.505 57.452 56.048 -0.169 0.000 1.330 39 H CB 0.107 29.794 29.762 -0.125 0.000 1.395 39 H HN 0.473 nan 8.280 nan 0.000 0.541 40 A N 0.955 123.765 122.820 -0.017 0.000 1.898 40 A HA -0.152 4.168 4.320 0.000 0.000 0.214 40 A C 2.200 179.724 177.584 -0.100 0.000 1.183 40 A CA 1.535 53.542 52.037 -0.049 0.000 0.622 40 A CB -0.359 18.628 19.000 -0.022 0.000 0.824 40 A HN 0.391 nan 8.150 nan 0.000 0.444 41 D N 0.050 120.426 120.400 -0.040 0.000 2.104 41 D HA -0.082 4.558 4.640 0.000 0.000 0.194 41 D C 1.987 178.295 176.300 0.014 0.000 0.994 41 D CA 1.848 55.874 54.000 0.044 0.000 0.830 41 D CB -0.182 40.810 40.800 0.319 0.000 0.959 41 D HN 0.319 nan 8.370 nan 0.000 0.452 42 A N 0.578 123.385 122.820 -0.021 0.000 1.902 42 A HA -0.111 4.209 4.320 0.000 0.000 0.217 42 A C 2.269 179.845 177.584 -0.014 0.000 1.181 42 A CA 1.237 53.272 52.037 -0.004 0.000 0.623 42 A CB -0.936 18.039 19.000 -0.041 0.000 0.818 42 A HN 0.442 nan 8.150 nan 0.000 0.443 43 L N -0.098 121.089 121.223 -0.060 0.000 2.046 43 L HA -0.109 4.231 4.340 0.000 0.000 0.208 43 L C 2.321 179.090 176.870 -0.168 0.000 1.077 43 L CA 1.805 56.572 54.840 -0.121 0.000 0.747 43 L CB -0.949 41.001 42.059 -0.181 0.000 0.896 43 L HN 0.455 nan 8.230 nan 0.000 0.432 44 L N -0.655 120.444 121.223 -0.206 0.000 2.046 44 L HA -0.221 4.119 4.340 0.000 0.000 0.208 44 L C 2.454 179.288 176.870 -0.060 0.000 1.077 44 L CA 1.700 56.400 54.840 -0.234 0.000 0.747 44 L CB -0.973 40.745 42.059 -0.567 0.000 0.896 44 L HN 0.249 nan 8.230 nan 0.000 0.432 45 T N -0.997 113.587 114.554 0.049 0.000 2.746 45 T HA -0.242 4.108 4.350 0.000 0.000 0.267 45 T C 1.789 176.527 174.700 0.064 0.000 1.039 45 T CA 1.457 63.642 62.100 0.142 0.000 1.142 45 T CB -0.132 68.836 68.868 0.167 0.000 0.866 45 T HN 0.360 nan 8.240 nan 0.000 0.444 46 E N 0.575 120.795 120.200 0.033 0.000 2.110 46 E HA -0.078 4.272 4.350 0.000 0.000 0.193 46 E C 1.626 178.241 176.600 0.026 0.000 0.988 46 E CA 0.821 57.248 56.400 0.046 0.000 0.804 46 E CB -0.124 29.619 29.700 0.072 0.000 0.745 46 E HN 0.444 nan 8.360 nan 0.000 0.458 47 L N 0.444 121.643 121.223 -0.040 0.000 2.612 47 L HA 0.089 4.429 4.340 0.000 0.000 0.230 47 L C -0.049 176.812 176.870 -0.016 0.000 1.140 47 L CA 0.234 55.042 54.840 -0.053 0.000 0.896 47 L CB -0.184 41.786 42.059 -0.149 0.000 1.065 47 L HN 0.126 nan 8.230 nan 0.000 0.447 48 E N 0.526 120.735 120.200 0.015 0.000 2.416 48 E HA -0.206 4.144 4.350 0.000 0.000 0.249 48 E C -0.272 176.349 176.600 0.034 0.000 1.124 48 E CA 0.221 56.641 56.400 0.033 0.000 0.732 48 E CB -1.365 28.349 29.700 0.025 0.000 1.286 48 E HN 0.448 nan 8.360 nan 0.000 0.394 49 I N 0.960 121.561 120.570 0.052 0.000 2.328 49 I HA 0.257 4.427 4.170 0.000 0.000 0.287 49 I C -2.138 174.092 176.117 0.189 0.000 1.012 49 I CA -2.285 59.053 61.300 0.063 0.000 1.195 49 I CB 0.935 38.934 38.000 -0.001 0.000 1.350 49 I HN -0.190 nan 8.210 nan 0.000 0.464 50 P HA 0.069 nan 4.420 nan 0.000 0.267 50 P C -0.969 176.436 177.300 0.174 0.000 1.205 50 P CA 0.518 63.680 63.100 0.104 0.000 0.765 50 P CB 0.344 32.071 31.700 0.045 0.000 0.828 51 H N 0.715 119.803 119.070 0.029 0.000 2.981 51 H HA 0.501 5.057 4.556 0.000 0.000 0.327 51 H C -1.280 174.076 175.328 0.047 0.000 1.342 51 H CA -1.030 55.044 56.048 0.042 0.000 1.123 51 H CB 1.430 31.219 29.762 0.045 0.000 1.851 51 H HN 0.455 nan 8.280 nan 0.000 0.531 52 E N 0.818 121.085 120.200 0.112 0.000 2.277 52 E HA 0.609 4.959 4.350 0.000 0.000 0.266 52 E C -1.194 175.486 176.600 0.133 0.000 0.901 52 E CA -1.184 55.246 56.400 0.050 0.000 0.782 52 E CB 2.557 32.305 29.700 0.081 0.000 1.228 52 E HN 0.511 nan 8.360 nan 0.000 0.424 53 T N 2.334 116.918 114.554 0.049 0.000 2.881 53 T HA 0.501 4.851 4.350 0.000 0.000 0.291 53 T C -0.579 174.066 174.700 -0.091 0.000 0.990 53 T CA -0.573 61.543 62.100 0.025 0.000 0.976 53 T CB 0.451 69.335 68.868 0.027 0.000 0.970 53 T HN 0.371 nan 8.240 nan 0.000 0.438 54 L N 2.575 123.728 121.223 -0.116 0.000 2.359 54 L HA 0.668 5.008 4.340 0.000 0.000 0.256 54 L C -0.919 175.845 176.870 -0.176 0.000 1.026 54 L CA -1.279 53.458 54.840 -0.171 0.000 0.828 54 L CB 2.304 44.239 42.059 -0.207 0.000 1.406 54 L HN 0.502 nan 8.230 nan 0.000 0.413 55 I N 1.732 122.203 120.570 -0.164 0.000 2.354 55 I HA 0.527 4.697 4.170 0.000 0.000 0.292 55 I C -1.031 175.012 176.117 -0.124 0.000 0.989 55 I CA -0.668 60.558 61.300 -0.124 0.000 1.188 55 I CB 1.812 39.748 38.000 -0.106 0.000 1.342 55 I HN 0.137 nan 8.210 nan 0.000 0.457 56 V N 4.627 124.475 119.914 -0.109 0.000 2.711 56 V HA 0.287 4.407 4.120 0.000 0.000 0.304 56 V C -0.470 175.604 176.094 -0.033 0.000 1.097 56 V CA -0.570 61.676 62.300 -0.090 0.000 0.906 56 V CB 2.083 33.809 31.823 -0.161 0.000 1.015 56 V HN 0.740 nan 8.190 nan 0.000 0.427 57 S N 2.806 118.503 115.700 -0.004 0.000 2.449 57 S HA 0.712 5.182 4.470 0.000 0.000 0.310 57 S C 1.031 175.668 174.600 0.062 0.000 1.096 57 S CA 0.242 58.455 58.200 0.023 0.000 1.095 57 S CB 1.855 65.064 63.200 0.015 0.000 1.007 57 S HN 1.104 nan 8.310 nan 0.000 0.474 58 A N 4.974 127.848 122.820 0.091 0.000 1.873 58 A HA -0.039 4.281 4.320 0.000 0.000 0.215 58 A C 1.922 179.591 177.584 0.142 0.000 1.186 58 A CA 1.252 53.379 52.037 0.150 0.000 0.616 58 A CB -0.640 18.468 19.000 0.181 0.000 0.823 58 A HN 0.844 nan 8.150 nan 0.000 0.442 59 N N -0.461 118.309 118.700 0.117 0.000 2.270 59 N HA -0.056 4.684 4.740 0.000 0.000 0.181 59 N C 1.709 177.263 175.510 0.073 0.000 1.016 59 N CA 1.133 54.248 53.050 0.109 0.000 0.870 59 N CB -0.226 38.311 38.487 0.083 0.000 0.979 59 N HN 0.525 nan 8.380 nan 0.000 0.431 60 R N -0.347 120.184 120.500 0.053 0.000 2.254 60 R HA 0.108 4.448 4.340 0.000 0.000 0.193 60 R C 0.358 176.678 176.300 0.033 0.000 0.929 60 R CA 0.728 56.850 56.100 0.036 0.000 1.038 60 R CB 0.526 30.839 30.300 0.021 0.000 1.009 60 R HN 0.155 nan 8.270 nan 0.000 0.512 61 T N -1.819 112.758 114.554 0.039 0.000 3.630 61 T HA 0.245 4.595 4.350 0.000 0.000 0.238 61 T C -2.135 172.593 174.700 0.048 0.000 1.195 61 T CA -1.502 60.615 62.100 0.028 0.000 1.433 61 T CB 1.182 70.055 68.868 0.007 0.000 0.940 61 T HN -0.143 nan 8.240 nan 0.000 0.641 62 P HA -0.090 nan 4.420 nan 0.000 0.216 62 P C 0.705 178.038 177.300 0.056 0.000 1.150 62 P CA 1.162 64.339 63.100 0.128 0.000 0.837 62 P CB 0.294 32.086 31.700 0.153 0.000 0.786 63 D N -0.538 119.865 120.400 0.004 0.000 2.183 63 D HA -0.100 4.540 4.640 0.000 0.000 0.203 63 D C 2.213 178.456 176.300 -0.096 0.000 0.969 63 D CA 0.683 54.641 54.000 -0.069 0.000 0.842 63 D CB -0.494 40.281 40.800 -0.042 0.000 0.957 63 D HN 0.206 nan 8.370 nan 0.000 0.484 64 R N 0.601 121.076 120.500 -0.042 0.000 2.092 64 R HA -0.039 4.301 4.340 0.000 0.000 0.231 64 R C 2.336 178.626 176.300 -0.016 0.000 1.119 64 R CA 0.532 56.615 56.100 -0.028 0.000 0.970 64 R CB -0.310 29.981 30.300 -0.015 0.000 0.864 64 R HN 0.176 nan 8.270 nan 0.000 0.440 65 L N 0.335 121.555 121.223 -0.005 0.000 2.027 65 L HA -0.104 4.236 4.340 0.000 0.000 0.206 65 L C 2.434 179.239 176.870 -0.109 0.000 1.074 65 L CA 1.552 56.429 54.840 0.061 0.000 0.745 65 L CB -0.533 41.645 42.059 0.197 0.000 0.898 65 L HN 0.328 nan 8.230 nan 0.000 0.433 66 A N -0.213 122.285 122.820 -0.536 0.000 1.892 66 A HA -0.347 3.973 4.320 0.000 0.000 0.218 66 A C 1.899 179.089 177.584 -0.656 0.000 1.188 66 A CA 2.350 53.598 52.037 -1.315 0.000 0.631 66 A CB -0.877 17.315 19.000 -1.348 0.000 0.822 66 A HN 0.582 nan 8.150 nan 0.000 0.447 67 D N -2.288 117.909 120.400 -0.339 0.000 2.117 67 D HA -0.189 4.451 4.640 0.000 0.000 0.197 67 D C 1.758 177.996 176.300 -0.103 0.000 0.987 67 D CA 1.533 55.418 54.000 -0.191 0.000 0.829 67 D CB -0.274 40.461 40.800 -0.108 0.000 0.961 67 D HN 0.513 nan 8.370 nan 0.000 0.460 68 Y N 0.710 120.934 120.300 -0.128 0.000 2.114 68 Y HA -0.144 4.406 4.550 0.000 0.000 0.284 68 Y C 2.183 178.065 175.900 -0.030 0.000 1.143 68 Y CA 2.151 60.216 58.100 -0.058 0.000 1.135 68 Y CB -0.639 37.806 38.460 -0.024 0.000 0.980 68 Y HN 0.036 nan 8.280 nan 0.000 0.499 69 A N 0.369 123.241 122.820 0.087 0.000 1.898 69 A HA -0.164 4.156 4.320 0.000 0.000 0.216 69 A C 2.265 179.850 177.584 0.002 0.000 1.181 69 A CA 1.694 53.791 52.037 0.100 0.000 0.620 69 A CB -0.609 18.595 19.000 0.340 0.000 0.819 69 A HN 0.533 nan 8.150 nan 0.000 0.442 70 R N -0.577 119.873 120.500 -0.084 0.000 2.096 70 R HA -0.098 4.242 4.340 0.000 0.000 0.235 70 R C 2.139 178.387 176.300 -0.087 0.000 1.127 70 R CA 1.838 57.891 56.100 -0.078 0.000 0.968 70 R CB -0.494 29.701 30.300 -0.174 0.000 0.861 70 R HN 0.721 nan 8.270 nan 0.000 0.440 71 T N -2.683 111.786 114.554 -0.141 0.000 3.107 71 T HA 0.278 4.628 4.350 0.000 0.000 0.249 71 T C 1.815 176.405 174.700 -0.183 0.000 1.096 71 T CA 0.392 62.406 62.100 -0.143 0.000 1.012 71 T CB 0.418 69.201 68.868 -0.142 0.000 0.977 71 T HN 0.168 nan 8.240 nan 0.000 0.527 72 A N 2.251 124.924 122.820 -0.245 0.000 1.873 72 A HA 0.116 4.436 4.320 0.000 0.000 0.218 72 A C 2.816 180.324 177.584 -0.126 0.000 1.193 72 A CA 2.184 54.065 52.037 -0.260 0.000 0.629 72 A CB -1.566 17.295 19.000 -0.231 0.000 0.826 72 A HN 0.783 nan 8.150 nan 0.000 0.447 73 A N 0.592 123.367 122.820 -0.074 0.000 1.883 73 A HA -0.211 4.109 4.320 0.000 0.000 0.217 73 A C 1.963 179.522 177.584 -0.041 0.000 1.186 73 A CA 1.899 53.913 52.037 -0.040 0.000 0.624 73 A CB -0.794 18.193 19.000 -0.022 0.000 0.822 73 A HN 0.814 nan 8.150 nan 0.000 0.444 74 E N -0.475 119.695 120.200 -0.050 0.000 2.338 74 E HA -0.141 4.209 4.350 0.000 0.000 0.197 74 E C 1.697 178.269 176.600 -0.046 0.000 1.007 74 E CA 0.809 57.183 56.400 -0.043 0.000 0.849 74 E CB -0.251 29.424 29.700 -0.043 0.000 0.774 74 E HN 0.580 nan 8.360 nan 0.000 0.506 75 R N -0.011 120.451 120.500 -0.064 0.000 2.310 75 R HA 0.102 4.442 4.340 0.000 0.000 0.202 75 R C 0.967 177.246 176.300 -0.035 0.000 0.933 75 R CA 0.519 56.584 56.100 -0.058 0.000 1.054 75 R CB 0.469 30.713 30.300 -0.092 0.000 0.985 75 R HN 0.444 nan 8.270 nan 0.000 0.489 76 G N 0.736 109.521 108.800 -0.026 0.000 2.194 76 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 76 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 76 G C 0.184 175.091 174.900 0.011 0.000 0.987 76 G CA -0.437 44.661 45.100 -0.003 0.000 0.635 76 G HN 0.142 nan 8.290 nan 0.000 0.520 77 L N 0.374 121.596 121.223 -0.003 0.000 2.483 77 L HA 0.301 4.641 4.340 0.000 0.000 0.276 77 L C 1.367 178.259 176.870 0.037 0.000 1.213 77 L CA -0.010 54.843 54.840 0.021 0.000 0.843 77 L CB 0.500 42.558 42.059 -0.002 0.000 1.107 77 L HN 0.108 nan 8.230 nan 0.000 0.487 78 N N 0.380 119.120 118.700 0.068 0.000 2.460 78 N HA 0.169 4.909 4.740 0.000 0.000 0.193 78 N C -0.737 174.824 175.510 0.085 0.000 1.080 78 N CA 0.310 53.414 53.050 0.089 0.000 0.869 78 N CB 0.908 39.489 38.487 0.157 0.000 1.201 78 N HN 0.261 nan 8.380 nan 0.000 0.457 79 V N 1.484 121.446 119.914 0.080 0.000 2.841 79 V HA 0.455 4.575 4.120 0.000 0.000 0.310 79 V C -1.145 175.001 176.094 0.086 0.000 1.090 79 V CA -0.836 61.508 62.300 0.073 0.000 0.930 79 V CB 2.888 34.745 31.823 0.058 0.000 1.014 79 V HN -0.087 nan 8.190 nan 0.000 0.425 80 I N 4.487 125.112 120.570 0.092 0.000 2.433 80 I HA 0.527 4.697 4.170 0.000 0.000 0.292 80 I C -0.391 175.783 176.117 0.095 0.000 1.001 80 I CA -0.550 60.825 61.300 0.125 0.000 1.119 80 I CB 1.831 39.930 38.000 0.165 0.000 1.289 80 I HN 0.469 nan 8.210 nan 0.000 0.438 81 I N 5.197 125.821 120.570 0.090 0.000 2.355 81 I HA 0.509 4.679 4.170 0.000 0.000 0.288 81 I C 0.084 176.242 176.117 0.070 0.000 0.999 81 I CA -0.474 60.863 61.300 0.062 0.000 1.163 81 I CB 1.762 39.786 38.000 0.040 0.000 1.316 81 I HN 0.636 nan 8.210 nan 0.000 0.454 82 A N 5.045 127.903 122.820 0.063 0.000 2.304 82 A HA 0.820 5.140 4.320 0.000 0.000 0.314 82 A C -0.046 177.567 177.584 0.049 0.000 1.187 82 A CA -0.504 51.568 52.037 0.058 0.000 0.810 82 A CB 1.176 20.217 19.000 0.069 0.000 1.183 82 A HN 0.773 nan 8.150 nan 0.000 0.487 83 G N 0.598 109.428 108.800 0.049 0.000 2.415 83 G HA2 0.792 4.752 3.960 0.000 0.000 0.327 83 G HA3 0.792 4.752 3.960 0.000 0.000 0.327 83 G C -0.452 174.470 174.900 0.037 0.000 1.182 83 G CA 0.095 45.222 45.100 0.046 0.000 0.924 83 G HN 1.747 nan 8.290 nan 0.000 0.470 84 A N 0.654 123.488 122.820 0.024 0.000 2.605 84 A HA 0.951 5.271 4.320 0.000 0.000 0.294 84 A C -0.197 177.383 177.584 -0.005 0.000 1.062 84 A CA -0.068 51.974 52.037 0.008 0.000 0.682 84 A CB 1.515 20.515 19.000 0.000 0.000 1.278 84 A HN 1.775 nan 8.150 nan 0.000 0.410 85 G N -1.000 107.789 108.800 -0.019 0.000 2.630 85 G HA2 0.841 4.801 3.960 0.000 0.000 0.296 85 G HA3 0.841 4.801 3.960 0.000 0.000 0.296 85 G C 0.552 175.421 174.900 -0.052 0.000 1.285 85 G CA 0.256 45.341 45.100 -0.025 0.000 0.958 85 G HN 2.473 nan 8.290 nan 0.000 0.479 86 G N -0.128 108.643 108.800 -0.047 0.000 2.514 86 G HA2 0.239 4.199 3.960 0.000 0.000 0.265 86 G HA3 0.239 4.199 3.960 0.000 0.000 0.265 86 G C 0.876 175.715 174.900 -0.102 0.000 1.150 86 G CA 0.566 45.629 45.100 -0.061 0.000 0.959 86 G HN 2.133 nan 8.290 nan 0.000 0.556 87 A N 0.763 123.483 122.820 -0.167 0.000 3.037 87 A HA 0.719 5.039 4.320 0.000 0.000 0.272 87 A C 0.985 178.175 177.584 -0.657 0.000 1.723 87 A CA 1.443 53.296 52.037 -0.306 0.000 1.413 87 A CB -0.981 17.867 19.000 -0.254 0.000 1.112 87 A HN 2.368 nan 8.150 nan 0.000 0.606 88 A N 1.276 123.906 122.820 -0.316 0.000 2.489 88 A HA 0.341 4.661 4.320 0.000 0.000 0.289 88 A C 0.522 178.053 177.584 -0.088 0.000 1.216 88 A CA 0.116 52.033 52.037 -0.201 0.000 0.883 88 A CB -0.677 18.287 19.000 -0.060 0.000 1.110 88 A HN 0.885 nan 8.150 nan 0.000 0.523 89 H N 2.144 121.225 119.070 0.018 0.000 2.827 89 H HA 0.058 4.614 4.556 0.000 0.000 0.269 89 H C 1.604 176.949 175.328 0.029 0.000 1.031 89 H CA -0.040 56.017 56.048 0.015 0.000 1.202 89 H CB 0.395 30.164 29.762 0.013 0.000 1.511 89 H HN 0.619 nan 8.280 nan 0.000 0.517 90 L N 2.532 123.830 121.223 0.126 0.000 1.990 90 L HA -0.065 4.275 4.340 0.000 0.000 0.213 90 L C -0.985 175.949 176.870 0.107 0.000 1.072 90 L CA 1.920 56.825 54.840 0.109 0.000 0.755 90 L CB -0.818 41.281 42.059 0.067 0.000 0.889 90 L HN 0.069 nan 8.230 nan 0.000 0.432 91 P HA -0.089 nan 4.420 nan 0.000 0.215 91 P C 1.638 178.979 177.300 0.069 0.000 1.157 91 P CA 1.850 64.996 63.100 0.076 0.000 0.863 91 P CB -0.424 31.311 31.700 0.058 0.000 0.787 92 G N -0.725 108.109 108.800 0.057 0.000 2.418 92 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 92 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 92 G C 1.419 176.302 174.900 -0.027 0.000 1.158 92 G CA 0.886 45.996 45.100 0.016 0.000 0.771 92 G HN 0.102 nan 8.290 nan 0.000 0.545 93 M N 0.152 119.746 119.600 -0.009 0.000 2.254 93 M HA 0.056 4.536 4.480 0.000 0.000 0.265 93 M C 2.631 178.950 176.300 0.032 0.000 1.066 93 M CA 0.268 55.505 55.300 -0.106 0.000 1.123 93 M CB -1.363 31.221 32.600 -0.026 0.000 1.388 93 M HN 0.396 nan 8.290 nan 0.000 0.425 94 C N 0.762 120.164 119.300 0.170 0.000 2.432 94 C HA -0.043 4.417 4.460 0.000 0.000 0.277 94 C C 2.926 178.029 174.990 0.188 0.000 1.249 94 C CA 1.396 60.576 59.018 0.271 0.000 1.725 94 C CB -1.091 26.784 27.740 0.226 0.000 2.028 94 C HN 0.585 nan 8.230 nan 0.000 0.477 95 A N 0.182 123.056 122.820 0.091 0.000 2.019 95 A HA 0.109 4.429 4.320 0.000 0.000 0.219 95 A C 2.400 179.985 177.584 0.002 0.000 1.164 95 A CA 2.048 54.115 52.037 0.050 0.000 0.644 95 A CB -0.938 18.076 19.000 0.023 0.000 0.805 95 A HN 0.881 nan 8.150 nan 0.000 0.449 96 A N -1.901 120.863 122.820 -0.092 0.000 2.015 96 A HA -0.087 4.233 4.320 0.000 0.000 0.219 96 A C 1.835 179.301 177.584 -0.197 0.000 1.163 96 A CA 1.105 52.997 52.037 -0.242 0.000 0.646 96 A CB -0.493 18.202 19.000 -0.509 0.000 0.806 96 A HN 0.771 nan 8.150 nan 0.000 0.448 97 W N -0.810 120.505 121.300 0.024 0.000 3.107 97 W HA 0.266 4.926 4.660 0.000 0.000 0.293 97 W C 0.649 177.174 176.519 0.010 0.000 1.239 97 W CA 0.526 57.882 57.345 0.018 0.000 1.653 97 W CB -0.243 29.233 29.460 0.027 0.000 1.068 97 W HN 0.212 nan 8.180 nan 0.000 0.615 98 T N 0.459 115.137 114.554 0.206 0.000 2.908 98 T HA 0.361 4.711 4.350 0.000 0.000 0.290 98 T C 0.929 175.674 174.700 0.075 0.000 1.034 98 T CA -0.463 61.710 62.100 0.122 0.000 1.010 98 T CB 1.578 70.509 68.868 0.105 0.000 1.068 98 T HN -0.206 nan 8.240 nan 0.000 0.481 99 R N 2.621 123.152 120.500 0.051 0.000 2.312 99 R HA 0.307 4.647 4.340 0.000 0.000 0.205 99 R C 0.639 176.956 176.300 0.030 0.000 0.904 99 R CA -0.061 56.058 56.100 0.033 0.000 1.052 99 R CB -0.843 29.470 30.300 0.022 0.000 1.014 99 R HN 0.507 nan 8.270 nan 0.000 0.503 100 L N 3.857 125.102 121.223 0.036 0.000 2.473 100 L HA 0.166 4.506 4.340 0.000 0.000 0.268 100 L C -1.709 175.189 176.870 0.046 0.000 1.215 100 L CA -1.693 53.170 54.840 0.038 0.000 0.823 100 L CB 0.043 42.127 42.059 0.042 0.000 1.099 100 L HN -0.150 nan 8.230 nan 0.000 0.483 101 P HA 0.101 nan 4.420 nan 0.000 0.276 101 P C -0.955 176.377 177.300 0.054 0.000 1.235 101 P CA -0.108 63.019 63.100 0.045 0.000 0.772 101 P CB 1.160 32.888 31.700 0.046 0.000 0.871 102 V N 5.264 125.209 119.914 0.051 0.000 2.417 102 V HA 0.323 4.443 4.120 0.000 0.000 0.291 102 V C 0.467 176.589 176.094 0.047 0.000 1.024 102 V CA -0.661 61.675 62.300 0.060 0.000 0.861 102 V CB 1.461 33.326 31.823 0.070 0.000 0.985 102 V HN 0.382 nan 8.190 nan 0.000 0.436 103 L N 4.345 125.595 121.223 0.046 0.000 2.307 103 L HA 0.797 5.137 4.340 0.000 0.000 0.284 103 L C 0.666 177.557 176.870 0.035 0.000 1.023 103 L CA -0.366 54.493 54.840 0.032 0.000 0.810 103 L CB 1.666 43.738 42.059 0.022 0.000 1.231 103 L HN 0.737 nan 8.230 nan 0.000 0.423 104 G N 2.134 110.951 108.800 0.029 0.000 2.415 104 G HA2 0.589 4.549 3.960 0.000 0.000 0.327 104 G HA3 0.589 4.549 3.960 0.000 0.000 0.327 104 G C -1.026 173.887 174.900 0.022 0.000 1.182 104 G CA -0.355 44.763 45.100 0.030 0.000 0.924 104 G HN 0.294 nan 8.290 nan 0.000 0.470 105 V N 3.937 123.865 119.914 0.023 0.000 2.350 105 V HA 0.324 4.444 4.120 0.000 0.000 0.285 105 V C -2.237 173.867 176.094 0.016 0.000 1.014 105 V CA -1.642 60.668 62.300 0.017 0.000 0.831 105 V CB 2.105 33.940 31.823 0.020 0.000 1.000 105 V HN 0.576 nan 8.190 nan 0.000 0.433 106 P HA 0.216 nan 4.420 nan 0.000 0.282 106 P C -0.423 176.879 177.300 0.004 0.000 1.274 106 P CA -0.060 63.044 63.100 0.006 0.000 0.770 106 P CB 0.863 32.565 31.700 0.003 0.000 0.867 107 V N 3.950 123.868 119.914 0.006 0.000 2.498 107 V HA 0.091 4.211 4.120 0.000 0.000 0.279 107 V C 0.933 177.028 176.094 0.002 0.000 1.048 107 V CA -0.441 61.864 62.300 0.009 0.000 0.967 107 V CB 0.560 32.393 31.823 0.018 0.000 0.988 107 V HN 0.557 nan 8.190 nan 0.000 0.473 108 E N 3.137 123.338 120.200 0.001 0.000 2.452 108 E HA 0.123 4.473 4.350 0.000 0.000 0.261 108 E C 0.136 176.736 176.600 -0.000 0.000 0.987 108 E CA -0.139 56.260 56.400 -0.002 0.000 0.926 108 E CB 0.584 30.282 29.700 -0.004 0.000 0.934 108 E HN 0.874 nan 8.360 nan 0.000 0.452 109 S N 3.597 119.296 115.700 -0.003 0.000 2.608 109 S HA 0.286 4.756 4.470 0.000 0.000 0.291 109 S C 0.853 175.452 174.600 -0.001 0.000 1.146 109 S CA -0.881 57.317 58.200 -0.003 0.000 1.043 109 S CB 2.084 65.280 63.200 -0.007 0.000 1.037 109 S HN 0.750 nan 8.310 nan 0.000 0.520 110 R N 1.057 121.557 120.500 -0.000 0.000 2.088 110 R HA -0.118 4.222 4.340 0.000 0.000 0.232 110 R C 2.188 178.488 176.300 -0.000 0.000 1.136 110 R CA 1.869 57.969 56.100 0.001 0.000 0.926 110 R CB -1.108 29.194 30.300 0.002 0.000 0.837 110 R HN 0.836 nan 8.270 nan 0.000 0.429 111 A N 0.850 123.670 122.820 -0.000 0.000 1.854 111 A HA 0.008 4.328 4.320 0.000 0.000 0.214 111 A C 2.053 179.636 177.584 -0.001 0.000 1.192 111 A CA 1.025 53.062 52.037 -0.000 0.000 0.611 111 A CB -0.339 18.661 19.000 0.000 0.000 0.832 111 A HN 0.389 nan 8.150 nan 0.000 0.442 112 L N -0.677 120.545 121.223 -0.002 0.000 2.629 112 L HA 0.061 4.401 4.340 0.000 0.000 0.230 112 L C -0.010 176.859 176.870 -0.002 0.000 1.151 112 L CA -0.141 54.698 54.840 -0.002 0.000 0.924 112 L CB -0.122 41.936 42.059 -0.001 0.000 1.137 112 L HN 0.242 nan 8.230 nan 0.000 0.457 113 K N 0.503 120.901 120.400 -0.003 0.000 3.012 113 K HA -0.255 4.065 4.320 0.000 0.000 0.259 113 K C 1.095 177.693 176.600 -0.004 0.000 0.989 113 K CA 0.794 57.079 56.287 -0.003 0.000 0.728 113 K CB -2.332 30.166 32.500 -0.004 0.000 1.260 113 K HN 0.672 nan 8.250 nan 0.000 0.480 114 G N -0.710 108.088 108.800 -0.004 0.000 2.176 114 G HA2 -0.380 3.580 3.960 0.000 0.000 0.253 114 G HA3 -0.380 3.580 3.960 0.000 0.000 0.253 114 G C 0.906 175.804 174.900 -0.004 0.000 0.979 114 G CA 0.474 45.571 45.100 -0.005 0.000 0.641 114 G HN 0.214 nan 8.290 nan 0.000 0.530 115 M N 1.334 120.933 119.600 -0.002 0.000 2.175 115 M HA 0.016 4.496 4.480 0.000 0.000 0.264 115 M C 2.373 178.673 176.300 0.001 0.000 1.063 115 M CA 2.315 57.615 55.300 -0.000 0.000 1.119 115 M CB -0.984 31.616 32.600 0.000 0.000 1.377 115 M HN 0.534 nan 8.290 nan 0.000 0.415 116 D N -0.592 119.808 120.400 -0.001 0.000 2.117 116 D HA -0.088 4.552 4.640 0.000 0.000 0.198 116 D C 1.774 178.071 176.300 -0.005 0.000 0.982 116 D CA 1.505 55.505 54.000 -0.001 0.000 0.828 116 D CB -0.840 39.957 40.800 -0.006 0.000 0.967 116 D HN 0.182 nan 8.370 nan 0.000 0.464 117 S N 0.364 116.058 115.700 -0.010 0.000 2.359 117 S HA -0.127 4.343 4.470 0.000 0.000 0.224 117 S C 1.803 176.403 174.600 0.000 0.000 1.035 117 S CA 0.954 59.146 58.200 -0.012 0.000 1.018 117 S CB -0.534 62.659 63.200 -0.010 0.000 0.876 117 S HN 0.259 nan 8.310 nan 0.000 0.448 118 L N 1.987 123.212 121.223 0.003 0.000 1.989 118 L HA -0.031 4.309 4.340 0.000 0.000 0.211 118 L C 2.012 178.889 176.870 0.012 0.000 1.071 118 L CA 1.716 56.560 54.840 0.007 0.000 0.749 118 L CB -0.746 41.316 42.059 0.004 0.000 0.890 118 L HN 0.291 nan 8.230 nan 0.000 0.431 119 L N -1.238 119.993 121.223 0.013 0.000 2.141 119 L HA -0.148 4.192 4.340 0.000 0.000 0.209 119 L C 2.394 179.281 176.870 0.030 0.000 1.094 119 L CA 1.158 56.009 54.840 0.018 0.000 0.763 119 L CB -0.670 41.399 42.059 0.016 0.000 0.908 119 L HN 0.237 nan 8.230 nan 0.000 0.437 120 S N -0.125 115.598 115.700 0.038 0.000 2.423 120 S HA -0.025 4.445 4.470 0.000 0.000 0.231 120 S C 1.881 176.528 174.600 0.077 0.000 1.014 120 S CA 1.035 59.279 58.200 0.074 0.000 0.965 120 S CB -0.029 63.209 63.200 0.064 0.000 0.785 120 S HN 0.321 nan 8.310 nan 0.000 0.495 121 I N -0.429 120.168 120.570 0.046 0.000 2.729 121 I HA 0.046 4.216 4.170 0.000 0.000 0.256 121 I C 2.191 178.326 176.117 0.029 0.000 1.115 121 I CA 0.420 61.744 61.300 0.041 0.000 1.446 121 I CB -0.184 37.834 38.000 0.030 0.000 1.176 121 I HN 0.125 nan 8.210 nan 0.000 0.446 122 V N 0.727 120.653 119.914 0.021 0.000 2.591 122 V HA -0.113 4.007 4.120 0.000 0.000 0.249 122 V C 1.516 177.617 176.094 0.012 0.000 1.053 122 V CA 1.344 63.653 62.300 0.015 0.000 1.068 122 V CB -0.304 31.526 31.823 0.011 0.000 0.689 122 V HN 0.381 nan 8.190 nan 0.000 0.462 123 Q N 0.767 120.575 119.800 0.013 0.000 2.380 123 Q HA 0.159 4.499 4.340 0.000 0.000 0.254 123 Q C 0.087 176.089 176.000 0.002 0.000 0.927 123 Q CA 0.112 55.920 55.803 0.008 0.000 0.950 123 Q CB -0.271 28.472 28.738 0.009 0.000 1.206 123 Q HN 0.467 nan 8.270 nan 0.000 0.414 124 M N 2.282 121.883 119.600 0.001 0.000 2.245 124 M HA 0.173 4.653 4.480 0.000 0.000 0.344 124 M C -1.664 174.627 176.300 -0.015 0.000 1.170 124 M CA -1.718 53.577 55.300 -0.009 0.000 1.135 124 M CB -0.281 32.315 32.600 -0.007 0.000 1.574 124 M HN 0.039 nan 8.290 nan 0.000 0.452 125 P HA 0.170 nan 4.420 nan 0.000 0.272 125 P C -0.011 177.276 177.300 -0.022 0.000 1.223 125 P CA -0.367 62.718 63.100 -0.025 0.000 0.784 125 P CB 0.221 31.899 31.700 -0.035 0.000 0.923 126 G N -0.092 108.697 108.800 -0.018 0.000 2.272 126 G HA2 0.327 4.287 3.960 0.000 0.000 0.247 126 G HA3 0.327 4.287 3.960 0.000 0.000 0.247 126 G C 0.969 175.858 174.900 -0.019 0.000 1.272 126 G CA 0.316 45.407 45.100 -0.015 0.000 0.921 126 G HN 0.916 nan 8.290 nan 0.000 0.495 127 G N 0.158 108.948 108.800 -0.017 0.000 2.278 127 G HA2 -0.147 3.813 3.960 0.000 0.000 0.210 127 G HA3 -0.147 3.813 3.960 0.000 0.000 0.210 127 G C 0.113 174.999 174.900 -0.022 0.000 1.000 127 G CA 0.158 45.247 45.100 -0.019 0.000 0.635 127 G HN 1.561 nan 8.290 nan 0.000 0.495 128 V N 2.525 122.424 119.914 -0.025 0.000 2.380 128 V HA 0.442 4.562 4.120 0.000 0.000 0.268 128 V C -2.298 173.786 176.094 -0.016 0.000 1.008 128 V CA -1.329 60.954 62.300 -0.028 0.000 0.823 128 V CB 1.493 33.285 31.823 -0.052 0.000 1.053 128 V HN 0.182 nan 8.190 nan 0.000 0.446 129 P HA 0.444 nan 4.420 nan 0.000 0.274 129 P C -0.775 176.531 177.300 0.010 0.000 1.231 129 P CA -0.254 62.848 63.100 0.003 0.000 0.790 129 P CB 1.395 33.099 31.700 0.006 0.000 0.951 130 V N 1.958 121.880 119.914 0.013 0.000 2.577 130 V HA 0.420 4.540 4.120 0.000 0.000 0.294 130 V C 0.393 176.498 176.094 0.018 0.000 1.052 130 V CA -0.673 61.639 62.300 0.020 0.000 0.891 130 V CB 1.805 33.642 31.823 0.023 0.000 1.017 130 V HN 0.752 nan 8.190 nan 0.000 0.436 131 G N 2.973 111.785 108.800 0.020 0.000 2.372 131 G HA2 0.437 4.397 3.960 0.000 0.000 0.286 131 G HA3 0.437 4.397 3.960 0.000 0.000 0.286 131 G C 0.130 175.039 174.900 0.015 0.000 1.153 131 G CA 0.073 45.182 45.100 0.015 0.000 0.985 131 G HN 0.575 nan 8.290 nan 0.000 0.429 132 T N 3.874 118.435 114.554 0.012 0.000 2.845 132 T HA 0.495 4.845 4.350 0.000 0.000 0.288 132 T C 0.297 175.001 174.700 0.006 0.000 0.980 132 T CA -0.547 61.560 62.100 0.011 0.000 1.071 132 T CB 1.559 70.433 68.868 0.011 0.000 0.941 132 T HN 0.100 nan 8.240 nan 0.000 0.487 133 L N 1.363 122.588 121.223 0.004 0.000 2.299 133 L HA 0.743 5.083 4.340 0.000 0.000 0.268 133 L C 0.953 177.821 176.870 -0.003 0.000 1.012 133 L CA -1.150 53.689 54.840 -0.001 0.000 0.816 133 L CB 0.513 42.568 42.059 -0.006 0.000 1.355 133 L HN 0.765 nan 8.230 nan 0.000 0.457 134 A N 0.328 123.143 122.820 -0.008 0.000 2.492 134 A HA 0.255 4.575 4.320 0.000 0.000 0.236 134 A C 0.251 177.826 177.584 -0.014 0.000 1.078 134 A CA -0.151 51.879 52.037 -0.011 0.000 0.773 134 A CB -0.329 18.661 19.000 -0.016 0.000 1.023 134 A HN 0.537 nan 8.150 nan 0.000 0.504 135 I N 1.739 122.302 120.570 -0.013 0.000 2.618 135 I HA 0.387 4.557 4.170 0.000 0.000 0.284 135 I C 1.247 177.351 176.117 -0.023 0.000 1.146 135 I CA 1.598 62.890 61.300 -0.013 0.000 1.425 135 I CB -0.390 37.603 38.000 -0.011 0.000 1.383 135 I HN 1.160 nan 8.210 nan 0.000 0.562 136 G N 4.175 112.962 108.800 -0.021 0.000 2.615 136 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 136 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 136 G C 0.637 175.500 174.900 -0.060 0.000 1.339 136 G CA -0.037 45.042 45.100 -0.035 0.000 0.884 136 G HN 0.874 nan 8.290 nan 0.000 0.559 137 A N -0.846 121.904 122.820 -0.117 0.000 1.903 137 A HA 0.005 4.325 4.320 0.000 0.000 0.219 137 A C 2.822 180.265 177.584 -0.235 0.000 1.191 137 A CA 3.471 55.346 52.037 -0.269 0.000 0.638 137 A CB -1.000 17.642 19.000 -0.596 0.000 0.823 137 A HN 1.673 nan 8.150 nan 0.000 0.451 138 S N -0.659 114.941 115.700 -0.166 0.000 2.383 138 S HA -0.075 4.395 4.470 0.000 0.000 0.229 138 S C 2.013 176.577 174.600 -0.061 0.000 1.030 138 S CA 1.147 59.286 58.200 -0.101 0.000 1.002 138 S CB -0.606 62.554 63.200 -0.066 0.000 0.829 138 S HN 0.815 nan 8.310 nan 0.000 0.467 139 G N 1.127 109.896 108.800 -0.051 0.000 2.402 139 G HA2 -0.000 3.960 3.960 0.000 0.000 0.216 139 G HA3 -0.000 3.960 3.960 0.000 0.000 0.216 139 G C 1.548 176.433 174.900 -0.024 0.000 1.162 139 G CA 0.797 45.879 45.100 -0.029 0.000 0.777 139 G HN 0.567 nan 8.290 nan 0.000 0.539 140 A N 0.749 123.555 122.820 -0.024 0.000 1.902 140 A HA 0.001 4.321 4.320 0.000 0.000 0.217 140 A C 2.199 179.773 177.584 -0.017 0.000 1.181 140 A CA 2.109 54.144 52.037 -0.004 0.000 0.623 140 A CB -0.416 18.602 19.000 0.029 0.000 0.818 140 A HN 0.400 nan 8.150 nan 0.000 0.443 141 K N -0.479 119.906 120.400 -0.025 0.000 2.057 141 K HA -0.186 4.134 4.320 0.000 0.000 0.207 141 K C 1.582 178.141 176.600 -0.068 0.000 1.049 141 K CA 1.658 57.924 56.287 -0.035 0.000 0.931 141 K CB -0.198 32.293 32.500 -0.016 0.000 0.714 141 K HN 0.387 nan 8.250 nan 0.000 0.440 142 N N 0.562 119.234 118.700 -0.046 0.000 2.309 142 N HA -0.082 4.658 4.740 0.000 0.000 0.182 142 N C 1.466 176.944 175.510 -0.055 0.000 1.018 142 N CA 1.103 54.125 53.050 -0.047 0.000 0.876 142 N CB -0.208 38.266 38.487 -0.021 0.000 0.972 142 N HN 0.310 nan 8.380 nan 0.000 0.434 143 A N 0.725 123.518 122.820 -0.044 0.000 1.898 143 A HA 0.070 4.390 4.320 0.000 0.000 0.216 143 A C 2.312 179.859 177.584 -0.062 0.000 1.181 143 A CA 1.719 53.734 52.037 -0.036 0.000 0.620 143 A CB -0.714 18.277 19.000 -0.016 0.000 0.819 143 A HN 0.284 nan 8.150 nan 0.000 0.442 144 A N -0.311 122.454 122.820 -0.091 0.000 1.898 144 A HA 0.016 4.336 4.320 0.000 0.000 0.216 144 A C 2.149 179.628 177.584 -0.175 0.000 1.181 144 A CA 1.376 53.330 52.037 -0.138 0.000 0.620 144 A CB -0.558 18.342 19.000 -0.167 0.000 0.819 144 A HN 0.453 nan 8.150 nan 0.000 0.442 145 L N -1.035 120.069 121.223 -0.198 0.000 2.093 145 L HA -0.148 4.192 4.340 0.000 0.000 0.208 145 L C 2.519 179.305 176.870 -0.141 0.000 1.085 145 L CA 0.932 55.630 54.840 -0.236 0.000 0.755 145 L CB -0.401 41.510 42.059 -0.247 0.000 0.904 145 L HN 0.456 nan 8.230 nan 0.000 0.435 146 L N 0.050 121.218 121.223 -0.091 0.000 2.056 146 L HA -0.082 4.258 4.340 0.000 0.000 0.207 146 L C 2.604 179.443 176.870 -0.051 0.000 1.078 146 L CA 1.954 56.762 54.840 -0.054 0.000 0.749 146 L CB -0.745 41.296 42.059 -0.030 0.000 0.901 146 L HN 0.121 nan 8.230 nan 0.000 0.433 147 A N -0.444 122.341 122.820 -0.059 0.000 1.933 147 A HA -0.090 4.230 4.320 0.000 0.000 0.218 147 A C 2.450 179.989 177.584 -0.074 0.000 1.175 147 A CA 1.755 53.764 52.037 -0.047 0.000 0.628 147 A CB -1.109 17.863 19.000 -0.047 0.000 0.814 147 A HN 0.562 nan 8.150 nan 0.000 0.444 148 A N 0.403 123.156 122.820 -0.112 0.000 1.902 148 A HA -0.103 4.217 4.320 0.000 0.000 0.217 148 A C 2.517 180.030 177.584 -0.118 0.000 1.181 148 A CA 2.369 54.326 52.037 -0.134 0.000 0.623 148 A CB -1.021 17.869 19.000 -0.183 0.000 0.818 148 A HN 1.032 nan 8.150 nan 0.000 0.443 149 S N -0.132 115.513 115.700 -0.092 0.000 2.423 149 S HA -0.084 4.386 4.470 0.000 0.000 0.231 149 S C 1.842 176.410 174.600 -0.054 0.000 1.014 149 S CA 1.329 59.490 58.200 -0.064 0.000 0.965 149 S CB -0.682 62.496 63.200 -0.038 0.000 0.785 149 S HN 0.480 nan 8.310 nan 0.000 0.495 150 I N 1.260 121.803 120.570 -0.044 0.000 2.233 150 I HA -0.094 4.076 4.170 0.000 0.000 0.243 150 I C 2.376 178.446 176.117 -0.078 0.000 1.093 150 I CA 1.142 62.443 61.300 0.001 0.000 1.380 150 I CB -0.343 37.680 38.000 0.039 0.000 1.067 150 I HN 0.270 nan 8.210 nan 0.000 0.413 151 L N 0.532 121.635 121.223 -0.199 0.000 2.141 151 L HA -0.153 4.187 4.340 0.000 0.000 0.209 151 L C 2.728 179.222 176.870 -0.627 0.000 1.094 151 L CA 1.009 55.533 54.840 -0.527 0.000 0.763 151 L CB -0.690 41.190 42.059 -0.300 0.000 0.908 151 L HN 0.231 nan 8.230 nan 0.000 0.437 152 A N 0.087 122.724 122.820 -0.305 0.000 2.067 152 A HA -0.109 4.211 4.320 0.000 0.000 0.219 152 A C 2.226 179.712 177.584 -0.162 0.000 1.158 152 A CA 0.996 52.910 52.037 -0.205 0.000 0.661 152 A CB -0.552 18.383 19.000 -0.109 0.000 0.801 152 A HN 0.386 nan 8.150 nan 0.000 0.452 153 L N -1.658 119.484 121.223 -0.135 0.000 2.191 153 L HA -0.172 4.168 4.340 0.000 0.000 0.212 153 L C 1.620 178.567 176.870 0.128 0.000 1.103 153 L CA 1.354 56.219 54.840 0.041 0.000 0.769 153 L CB -0.432 41.731 42.059 0.173 0.000 0.908 153 L HN 0.837 nan 8.230 nan 0.000 0.438 154 Y N -3.818 116.484 120.300 0.004 0.000 2.715 154 Y HA 0.444 4.994 4.550 0.000 0.000 0.255 154 Y C 0.157 176.060 175.900 0.006 0.000 1.139 154 Y CA -0.957 57.147 58.100 0.005 0.000 1.151 154 Y CB -0.211 38.252 38.460 0.005 0.000 1.201 154 Y HN -0.064 nan 8.280 nan 0.000 0.556 155 N N 1.936 120.557 118.700 -0.133 0.000 2.675 155 N HA 0.292 5.032 4.740 0.000 0.000 0.254 155 N C -2.602 172.871 175.510 -0.061 0.000 1.224 155 N CA -2.070 50.919 53.050 -0.101 0.000 0.777 155 N CB 1.730 40.104 38.487 -0.188 0.000 1.256 155 N HN -0.030 nan 8.380 nan 0.000 0.531 156 P HA -0.142 nan 4.420 nan 0.000 0.216 156 P C 1.102 178.396 177.300 -0.010 0.000 1.154 156 P CA 1.695 64.791 63.100 -0.007 0.000 0.865 156 P CB 0.378 32.083 31.700 0.008 0.000 0.789 157 A N -0.792 122.022 122.820 -0.010 0.000 1.877 157 A HA -0.199 4.121 4.320 0.000 0.000 0.216 157 A C 2.157 179.733 177.584 -0.013 0.000 1.186 157 A CA 1.711 53.745 52.037 -0.006 0.000 0.620 157 A CB -1.681 17.318 19.000 -0.002 0.000 0.822 157 A HN 0.184 nan 8.150 nan 0.000 0.443 158 L N -0.172 121.031 121.223 -0.034 0.000 2.046 158 L HA -0.049 4.291 4.340 0.000 0.000 0.208 158 L C 2.638 179.484 176.870 -0.039 0.000 1.077 158 L CA 2.221 57.033 54.840 -0.047 0.000 0.747 158 L CB -0.907 41.099 42.059 -0.088 0.000 0.896 158 L HN 0.350 nan 8.230 nan 0.000 0.432 159 A N -0.276 122.519 122.820 -0.042 0.000 1.917 159 A HA -0.196 4.124 4.320 0.000 0.000 0.219 159 A C 2.469 180.054 177.584 0.002 0.000 1.182 159 A CA 2.210 54.232 52.037 -0.025 0.000 0.633 159 A CB -1.264 17.724 19.000 -0.021 0.000 0.819 159 A HN 0.620 nan 8.150 nan 0.000 0.448 160 A N -0.510 122.314 122.820 0.007 0.000 1.898 160 A HA -0.136 4.184 4.320 0.000 0.000 0.216 160 A C 2.243 179.850 177.584 0.038 0.000 1.181 160 A CA 1.400 53.450 52.037 0.022 0.000 0.620 160 A CB -0.462 18.549 19.000 0.018 0.000 0.819 160 A HN 0.543 nan 8.150 nan 0.000 0.442 161 R N -1.204 119.316 120.500 0.034 0.000 2.096 161 R HA -0.110 4.230 4.340 0.000 0.000 0.235 161 R C 2.063 178.421 176.300 0.096 0.000 1.127 161 R CA 1.398 57.533 56.100 0.058 0.000 0.968 161 R CB -0.523 29.798 30.300 0.034 0.000 0.861 161 R HN 0.489 nan 8.270 nan 0.000 0.440 162 L N 1.362 122.618 121.223 0.056 0.000 2.044 162 L HA -0.134 4.206 4.340 0.000 0.000 0.205 162 L C 2.258 179.215 176.870 0.145 0.000 1.075 162 L CA 1.905 56.788 54.840 0.072 0.000 0.747 162 L CB -0.539 41.517 42.059 -0.004 0.000 0.903 162 L HN 0.009 nan 8.230 nan 0.000 0.435 163 E N -0.709 119.547 120.200 0.092 0.000 2.058 163 E HA -0.209 4.141 4.350 0.000 0.000 0.194 163 E C 1.999 178.660 176.600 0.101 0.000 0.997 163 E CA 2.306 58.757 56.400 0.085 0.000 0.801 163 E CB -0.629 29.101 29.700 0.050 0.000 0.746 163 E HN 0.505 nan 8.360 nan 0.000 0.450 164 T N -0.357 114.257 114.554 0.100 0.000 2.746 164 T HA -0.166 4.184 4.350 0.000 0.000 0.267 164 T C 1.251 176.015 174.700 0.106 0.000 1.039 164 T CA 1.409 63.559 62.100 0.082 0.000 1.142 164 T CB -0.654 68.259 68.868 0.075 0.000 0.866 164 T HN 0.438 nan 8.240 nan 0.000 0.444 165 W N 2.271 123.567 121.300 -0.007 0.000 2.354 165 W HA -0.123 4.537 4.660 -0.000 0.000 0.315 165 W C 2.399 178.914 176.519 -0.008 0.000 1.206 165 W CA 0.909 58.249 57.345 -0.007 0.000 1.290 165 W CB -0.006 29.449 29.460 -0.009 0.000 1.152 165 W HN -0.062 nan 8.180 nan 0.000 0.489 166 R N 0.264 120.986 120.500 0.369 0.000 2.073 166 R HA -0.135 4.205 4.340 0.000 0.000 0.234 166 R C 2.227 178.527 176.300 -0.000 0.000 1.134 166 R CA 1.687 57.919 56.100 0.219 0.000 0.952 166 R CB -1.741 28.691 30.300 0.219 0.000 0.850 166 R HN 0.346 nan 8.270 nan 0.000 0.433 167 A N 1.239 124.063 122.820 0.006 0.000 1.902 167 A HA -0.151 4.169 4.320 0.000 0.000 0.217 167 A C 2.212 179.742 177.584 -0.091 0.000 1.181 167 A CA 1.163 53.182 52.037 -0.030 0.000 0.623 167 A CB -0.517 18.477 19.000 -0.008 0.000 0.818 167 A HN 0.213 nan 8.150 nan 0.000 0.443 168 L N -0.051 121.084 121.223 -0.145 0.000 2.083 168 L HA -0.196 4.144 4.340 0.000 0.000 0.209 168 L C 2.561 179.273 176.870 -0.263 0.000 1.083 168 L CA 2.609 57.330 54.840 -0.200 0.000 0.752 168 L CB -0.737 41.172 42.059 -0.250 0.000 0.899 168 L HN 0.649 nan 8.230 nan 0.000 0.433 169 Q N -1.273 118.299 119.800 -0.381 0.000 2.030 169 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 169 Q C 1.898 177.786 176.000 -0.187 0.000 0.986 169 Q CA 2.673 58.256 55.803 -0.366 0.000 0.843 169 Q CB -0.252 28.216 28.738 -0.449 0.000 0.904 169 Q HN 0.524 nan 8.270 nan 0.000 0.420 170 T N 0.699 115.176 114.554 -0.129 0.000 2.720 170 T HA -0.125 4.225 4.350 0.000 0.000 0.268 170 T C 1.757 176.415 174.700 -0.071 0.000 1.037 170 T CA 1.401 63.456 62.100 -0.075 0.000 1.144 170 T CB -0.394 68.447 68.868 -0.045 0.000 0.864 170 T HN 0.500 nan 8.240 nan 0.000 0.444 171 A N 0.883 123.656 122.820 -0.079 0.000 2.066 171 A HA 0.043 4.363 4.320 0.000 0.000 0.218 171 A C 2.396 179.938 177.584 -0.071 0.000 1.157 171 A CA 1.187 53.185 52.037 -0.065 0.000 0.670 171 A CB -0.370 18.593 19.000 -0.062 0.000 0.804 171 A HN 0.419 nan 8.150 nan 0.000 0.453 172 S N -0.499 115.144 115.700 -0.095 0.000 2.558 172 S HA 0.119 4.589 4.470 0.000 0.000 0.217 172 S C 0.498 175.055 174.600 -0.073 0.000 0.975 172 S CA -0.118 58.028 58.200 -0.090 0.000 0.912 172 S CB -0.082 63.043 63.200 -0.124 0.000 0.776 172 S HN 0.242 nan 8.310 nan 0.000 0.526 173 V N 5.542 125.416 119.914 -0.066 0.000 2.479 173 V HA 0.141 4.261 4.120 0.000 0.000 0.281 173 V C -1.572 174.499 176.094 -0.039 0.000 1.031 173 V CA -1.719 60.551 62.300 -0.050 0.000 1.038 173 V CB -0.080 31.717 31.823 -0.044 0.000 0.981 173 V HN 0.286 nan 8.190 nan 0.000 0.478 174 P HA 0.142 nan 4.420 nan 0.000 0.270 174 P C 0.121 177.408 177.300 -0.023 0.000 1.223 174 P CA -0.223 62.860 63.100 -0.027 0.000 0.785 174 P CB 0.944 32.629 31.700 -0.025 0.000 0.923 175 N N -0.684 118.004 118.700 -0.020 0.000 2.388 175 N HA 0.008 4.748 4.740 0.000 0.000 0.176 175 N C 0.437 175.938 175.510 -0.014 0.000 1.062 175 N CA 0.456 53.496 53.050 -0.017 0.000 0.895 175 N CB 0.226 38.703 38.487 -0.016 0.000 1.018 175 N HN 0.553 nan 8.380 nan 0.000 0.456 176 S N 0.805 116.497 115.700 -0.014 0.000 2.569 176 S HA 0.619 5.089 4.470 0.000 0.000 0.280 176 S C -2.871 171.722 174.600 -0.012 0.000 1.111 176 S CA -1.104 57.088 58.200 -0.012 0.000 0.887 176 S CB 2.385 65.579 63.200 -0.011 0.000 1.095 176 S HN -0.078 nan 8.310 nan 0.000 0.476 177 P HA 0.457 nan 4.420 nan 0.000 0.278 177 P C -0.972 176.323 177.300 -0.010 0.000 1.238 177 P CA -0.477 62.616 63.100 -0.011 0.000 0.794 177 P CB 0.543 32.237 31.700 -0.010 0.000 0.955 178 I N 1.665 122.229 120.570 -0.010 0.000 2.342 178 I HA 0.173 4.343 4.170 0.000 0.000 0.291 178 I C 0.951 177.063 176.117 -0.008 0.000 1.010 178 I CA -0.111 61.184 61.300 -0.009 0.000 1.308 178 I CB 1.278 39.272 38.000 -0.010 0.000 1.400 178 I HN 0.337 nan 8.210 nan 0.000 0.488 179 T N 0.000 114.550 114.554 -0.007 0.000 3.816 179 T HA 0.000 4.350 4.350 0.000 0.000 0.228 179 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 179 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658