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 1gvz_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGWEcEKH SKPWQVAVYH QXGHFQcGGV LVHPQWVLTA AHcXMSDDYQ DATA SEQUENCE IWLGRHNLSK DEDTAQFHQV SDSFLDPQFP YDDISHDLML LRLAQPARIT DATA SEQUENCE DAVKILDLPT QEPXXKLGST CYTSGWGLIS TFTNRGSGTL QcVELRLQSN DATA SEQUENCE EKcARAYPEK MTEFVLcARD DSGSIcLGDS GGALICDGXX XXVFQGITSW DATA SEQUENCE GYSEcADFDN FVFTKVMPHK KWIKETIEKN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.112 176.117 -0.008 0.000 1.063 16 I CA 0.000 61.303 61.300 0.006 0.000 1.566 16 I CB 0.000 38.009 38.000 0.014 0.000 1.214 17 I N 4.321 124.886 120.570 -0.008 0.000 2.412 17 I HA 0.581 4.752 4.170 0.001 0.000 0.296 17 I C 1.098 177.245 176.117 0.050 0.000 0.987 17 I CA -0.185 61.117 61.300 0.003 0.000 1.180 17 I CB 1.680 39.665 38.000 -0.025 0.000 1.340 17 I HN 0.943 nan 8.210 nan 0.000 0.455 18 G N 3.758 112.592 108.800 0.057 0.000 2.141 18 G HA2 -0.165 3.796 3.960 0.001 0.000 0.242 18 G HA3 -0.165 3.796 3.960 0.001 0.000 0.242 18 G C 0.331 175.301 174.900 0.116 0.000 0.982 18 G CA -0.047 45.109 45.100 0.093 0.000 0.662 18 G HN 0.996 nan 8.290 nan 0.000 0.527 19 G N -0.731 108.101 108.800 0.054 0.000 2.641 19 G HA2 0.712 4.672 3.960 0.001 0.000 0.239 19 G HA3 0.712 4.672 3.960 0.001 0.000 0.239 19 G C 0.170 175.111 174.900 0.069 0.000 1.402 19 G CA -0.369 44.698 45.100 -0.056 0.000 1.046 19 G HN 0.963 nan 8.290 nan 0.000 0.565 20 W N -1.200 120.120 121.300 0.032 0.000 3.083 20 W HA 0.586 5.245 4.660 -0.000 0.000 0.333 20 W C -0.761 175.761 176.519 0.006 0.000 1.217 20 W CA -1.189 56.168 57.345 0.020 0.000 1.170 20 W CB 0.942 30.416 29.460 0.023 0.000 1.437 20 W HN 0.559 nan 8.180 nan 0.000 0.557 21 E N 1.496 121.850 120.200 0.257 0.000 2.351 21 E HA 0.253 4.604 4.350 0.001 0.000 0.266 21 E C -0.054 176.706 176.600 0.267 0.000 1.031 21 E CA -0.055 56.440 56.400 0.158 0.000 0.911 21 E CB 0.638 30.432 29.700 0.157 0.000 0.986 21 E HN 0.415 nan 8.360 nan 0.000 0.446 22 c N 4.455 123.125 118.600 0.118 0.000 2.689 22 c HA 0.098 4.669 4.570 0.001 0.000 0.409 22 c C 0.510 174.698 174.090 0.162 0.000 1.293 22 c CA -0.804 55.618 56.329 0.155 0.000 2.136 22 c CB -0.074 42.416 42.510 -0.034 0.000 2.719 22 c HN 0.690 nan 8.230 nan 0.000 0.644 23 E N 1.407 121.665 120.200 0.097 0.000 2.452 23 E HA 0.010 4.360 4.350 0.001 0.000 0.261 23 E C 0.115 176.597 176.600 -0.197 0.000 0.987 23 E CA 0.238 56.611 56.400 -0.046 0.000 0.926 23 E CB 0.368 30.047 29.700 -0.036 0.000 0.934 23 E HN 0.501 nan 8.360 nan 0.000 0.452 24 K N 2.711 122.844 120.400 -0.445 0.000 2.447 24 K HA -0.099 4.222 4.320 0.001 0.000 0.281 24 K C -0.259 176.032 176.600 -0.515 0.000 1.031 24 K CA 0.078 55.868 56.287 -0.829 0.000 1.019 24 K CB 0.092 32.012 32.500 -0.968 0.000 0.918 24 K HN 0.508 nan 8.250 nan 0.000 0.476 25 H N 0.470 119.462 119.070 -0.130 0.000 3.211 25 H HA -0.161 4.396 4.556 0.002 0.000 0.240 25 H C 0.994 176.221 175.328 -0.168 0.000 1.148 25 H CA 1.201 57.181 56.048 -0.113 0.000 1.160 25 H CB -2.048 27.666 29.762 -0.079 0.000 1.232 25 H HN 0.715 nan 8.280 nan 0.000 0.321 26 S N -0.250 115.383 115.700 -0.113 0.000 2.522 26 S HA 0.012 4.483 4.470 0.001 0.000 0.227 26 S C 0.948 175.336 174.600 -0.354 0.000 0.986 26 S CA 0.334 58.445 58.200 -0.148 0.000 0.929 26 S CB 0.422 63.569 63.200 -0.088 0.000 0.769 26 S HN 0.222 nan 8.310 nan 0.000 0.529 27 K N 1.978 122.055 120.400 -0.538 0.000 2.961 27 K HA 0.311 4.631 4.320 0.001 0.000 0.187 27 K C -2.531 173.323 176.600 -1.244 0.000 1.110 27 K CA -1.718 53.843 56.287 -1.210 0.000 0.968 27 K CB 1.259 33.340 32.500 -0.698 0.000 1.287 27 K HN 0.227 nan 8.250 nan 0.000 0.578 28 P HA -0.088 nan 4.420 nan 0.000 0.237 28 P C 0.626 177.797 177.300 -0.216 0.000 1.178 28 P CA 0.423 63.298 63.100 -0.375 0.000 0.766 28 P CB -0.132 31.473 31.700 -0.159 0.000 0.876 29 W N -0.346 120.970 121.300 0.025 0.000 3.047 29 W HA 0.303 4.965 4.660 0.003 0.000 0.250 29 W C 0.585 177.125 176.519 0.035 0.000 1.314 29 W CA -0.520 56.826 57.345 0.002 0.000 1.540 29 W CB -1.442 27.969 29.460 -0.082 0.000 1.127 29 W HN -0.139 nan 8.180 nan 0.000 0.679 30 Q N 2.229 121.928 119.800 -0.168 0.000 2.313 30 Q HA 0.313 4.654 4.340 0.001 0.000 0.266 30 Q C -0.677 175.479 176.000 0.259 0.000 0.989 30 Q CA -0.004 55.834 55.803 0.058 0.000 0.890 30 Q CB 1.078 29.741 28.738 -0.125 0.000 1.200 30 Q HN 0.120 nan 8.270 nan 0.000 0.396 31 V N 2.897 123.015 119.914 0.339 0.000 2.630 31 V HA 0.842 4.963 4.120 0.001 0.000 0.305 31 V C -0.465 175.959 176.094 0.550 0.000 1.046 31 V CA -0.640 61.887 62.300 0.378 0.000 0.934 31 V CB 1.642 33.612 31.823 0.246 0.000 1.003 31 V HN 0.887 nan 8.190 nan 0.000 0.451 32 A N 3.598 126.726 122.820 0.514 0.000 2.287 32 A HA 0.776 5.097 4.320 0.001 0.000 0.317 32 A C -0.808 177.002 177.584 0.377 0.000 1.220 32 A CA -0.478 51.843 52.037 0.474 0.000 0.835 32 A CB 1.153 20.370 19.000 0.362 0.000 1.180 32 A HN 0.649 nan 8.150 nan 0.000 0.500 33 V N 3.684 123.639 119.914 0.069 0.000 2.370 33 V HA 0.371 4.492 4.120 0.001 0.000 0.279 33 V C -0.837 175.228 176.094 -0.047 0.000 1.029 33 V CA -0.229 62.126 62.300 0.092 0.000 0.870 33 V CB 0.308 32.150 31.823 0.032 0.000 0.984 33 V HN 0.794 nan 8.190 nan 0.000 0.451 34 Y N 2.624 122.991 120.300 0.113 0.000 2.567 34 Y HA 0.581 5.131 4.550 0.000 0.000 0.333 34 Y C 0.244 176.257 175.900 0.189 0.000 1.106 34 Y CA -0.783 57.403 58.100 0.143 0.000 1.157 34 Y CB 1.705 40.330 38.460 0.275 0.000 1.277 34 Y HN 0.614 nan 8.280 nan 0.000 0.490 35 H N 3.014 122.221 119.070 0.229 0.000 2.924 35 H HA 0.305 4.862 4.556 0.001 0.000 0.333 35 H C -0.832 174.598 175.328 0.171 0.000 0.979 35 H CA -0.405 55.729 56.048 0.143 0.000 1.326 35 H CB 0.968 30.766 29.762 0.061 0.000 1.600 35 H HN 0.921 nan 8.280 nan 0.000 0.520 39 H N -0.087 119.190 119.070 0.345 0.000 2.476 39 H HA 0.511 5.068 4.556 0.001 0.000 0.328 39 H C -0.718 174.622 175.328 0.021 0.000 1.073 39 H CA -0.842 55.337 56.048 0.218 0.000 1.229 39 H CB 1.876 31.728 29.762 0.151 0.000 1.432 39 H HN 0.109 nan 8.280 nan 0.000 0.477 40 F N 2.912 122.657 119.950 -0.343 0.000 2.578 40 F HA -0.052 4.477 4.527 0.003 0.000 0.376 40 F C 0.693 176.339 175.800 -0.257 0.000 1.085 40 F CA 0.336 57.856 58.000 -0.801 0.000 1.260 40 F CB 0.778 39.348 39.000 -0.717 0.000 1.095 40 F HN 0.602 nan 8.300 nan 0.000 0.573 41 Q N 4.738 124.017 119.800 -0.868 0.000 2.606 41 Q HA 0.259 4.600 4.340 0.001 0.000 0.215 41 Q C -0.130 175.565 176.000 -0.507 0.000 0.908 41 Q CA 0.677 56.220 55.803 -0.433 0.000 0.908 41 Q CB 0.513 29.131 28.738 -0.199 0.000 1.120 41 Q HN 0.689 nan 8.270 nan 0.000 0.628 42 c N -1.548 116.576 118.600 -0.792 0.000 3.314 42 c HA 0.786 5.356 4.570 0.001 0.000 0.344 42 c C 0.704 174.693 174.090 -0.169 0.000 1.461 42 c CA -0.905 55.249 56.329 -0.292 0.000 1.249 42 c CB 0.842 43.336 42.510 -0.026 0.000 1.632 42 c HN 0.503 nan 8.230 nan 0.000 0.452 43 G N -0.598 108.347 108.800 0.241 0.000 2.509 43 G HA2 0.767 4.728 3.960 0.001 0.000 0.269 43 G HA3 0.767 4.728 3.960 0.001 0.000 0.269 43 G C -0.099 174.934 174.900 0.221 0.000 1.416 43 G CA 0.114 45.428 45.100 0.356 0.000 1.052 43 G HN 1.811 nan 8.290 nan 0.000 0.542 44 G N -3.228 105.720 108.800 0.246 0.000 2.328 44 G HA2 0.505 4.465 3.960 0.001 0.000 0.295 44 G HA3 0.505 4.465 3.960 0.001 0.000 0.295 44 G C -2.063 172.966 174.900 0.216 0.000 1.413 44 G CA -0.262 44.953 45.100 0.193 0.000 0.817 44 G HN 1.097 nan 8.290 nan 0.000 0.546 45 V N 0.522 120.544 119.914 0.179 0.000 2.531 45 V HA 0.521 4.642 4.120 0.001 0.000 0.301 45 V C -0.224 175.957 176.094 0.146 0.000 1.034 45 V CA -0.731 61.661 62.300 0.155 0.000 0.865 45 V CB 1.546 33.355 31.823 -0.023 0.000 0.995 45 V HN 0.814 nan 8.190 nan 0.000 0.424 46 L N 6.517 127.846 121.223 0.176 0.000 2.407 46 L HA 0.260 4.601 4.340 0.001 0.000 0.282 46 L C 0.952 177.904 176.870 0.136 0.000 1.110 46 L CA 0.604 55.533 54.840 0.148 0.000 0.863 46 L CB 1.172 43.315 42.059 0.139 0.000 1.207 46 L HN 0.665 nan 8.230 nan 0.000 0.454 47 V N 1.436 121.447 119.914 0.162 0.000 3.660 47 V HA 0.375 4.496 4.120 0.001 0.000 0.276 47 V C 0.280 176.502 176.094 0.213 0.000 1.317 47 V CA 0.294 62.689 62.300 0.159 0.000 1.097 47 V CB -1.072 30.852 31.823 0.169 0.000 0.863 47 V HN 0.940 nan 8.190 nan 0.000 0.438 48 H N -1.428 117.717 119.070 0.124 0.000 3.068 48 H HA 0.420 4.977 4.556 0.001 0.000 0.342 48 H C -2.882 172.519 175.328 0.120 0.000 1.284 48 H CA -0.847 55.281 56.048 0.134 0.000 1.181 48 H CB 2.039 31.919 29.762 0.197 0.000 1.898 48 H HN -0.240 nan 8.280 nan 0.000 0.540 49 P HA -0.140 nan 4.420 nan 0.000 0.218 49 P C 0.336 177.668 177.300 0.054 0.000 1.146 49 P CA 1.485 64.558 63.100 -0.045 0.000 0.813 49 P CB 0.229 31.849 31.700 -0.135 0.000 0.778 50 Q N -3.330 116.676 119.800 0.343 0.000 2.247 50 Q HA 0.089 4.430 4.340 0.001 0.000 0.204 50 Q C -0.585 175.189 176.000 -0.377 0.000 0.872 50 Q CA -0.016 55.772 55.803 -0.026 0.000 0.951 50 Q CB 0.241 28.929 28.738 -0.084 0.000 1.099 50 Q HN 0.291 nan 8.270 nan 0.000 0.501 51 W N -0.104 121.217 121.300 0.035 0.000 3.097 51 W HA 0.484 5.145 4.660 0.001 0.000 0.335 51 W C -1.109 175.397 176.519 -0.021 0.000 1.114 51 W CA -0.660 56.666 57.345 -0.032 0.000 1.231 51 W CB 1.312 30.721 29.460 -0.084 0.000 1.388 51 W HN -0.372 nan 8.180 nan 0.000 0.485 52 V N 4.454 124.477 119.914 0.181 0.000 2.459 52 V HA 0.441 4.562 4.120 0.001 0.000 0.295 52 V C -0.754 175.432 176.094 0.153 0.000 1.029 52 V CA -1.021 61.353 62.300 0.124 0.000 0.874 52 V CB 1.525 33.363 31.823 0.025 0.000 0.985 52 V HN 0.381 nan 8.190 nan 0.000 0.438 53 L N 4.882 126.200 121.223 0.158 0.000 2.289 53 L HA 0.816 5.157 4.340 0.001 0.000 0.285 53 L C 0.042 176.993 176.870 0.135 0.000 1.049 53 L CA 1.097 56.033 54.840 0.160 0.000 0.804 53 L CB 1.592 43.776 42.059 0.209 0.000 1.195 53 L HN 0.874 nan 8.230 nan 0.000 0.428 54 T N 2.976 117.584 114.554 0.090 0.000 2.645 54 T HA 0.797 5.147 4.350 0.001 0.000 0.300 54 T C -1.212 173.467 174.700 -0.034 0.000 1.210 54 T CA -0.053 62.074 62.100 0.046 0.000 1.034 54 T CB 1.022 69.903 68.868 0.022 0.000 1.537 54 T HN 0.834 nan 8.240 nan 0.000 0.492 55 A N 0.557 123.292 122.820 -0.142 0.000 2.354 55 A HA 0.696 5.016 4.320 0.001 0.000 0.269 55 A C 1.561 178.904 177.584 -0.403 0.000 1.109 55 A CA 0.321 52.157 52.037 -0.335 0.000 0.800 55 A CB 0.093 18.682 19.000 -0.685 0.000 1.045 55 A HN 1.229 nan 8.150 nan 0.000 0.489 56 A N 1.198 123.724 122.820 -0.489 0.000 1.978 56 A HA -0.170 4.151 4.320 0.001 0.000 0.220 56 A C 1.704 179.044 177.584 -0.408 0.000 1.170 56 A CA 1.767 53.456 52.037 -0.581 0.000 0.636 56 A CB -1.037 17.191 19.000 -1.287 0.000 0.810 56 A HN 1.068 nan 8.150 nan 0.000 0.448 57 H N -2.203 116.719 119.070 -0.246 0.000 2.563 57 H HA 0.074 4.631 4.556 0.001 0.000 0.272 57 H C 0.607 175.915 175.328 -0.034 0.000 1.005 57 H CA 0.553 56.564 56.048 -0.062 0.000 1.171 57 H CB -0.760 28.998 29.762 -0.006 0.000 1.351 57 H HN 0.424 nan 8.280 nan 0.000 0.602 61 S N 1.307 116.890 115.700 -0.194 0.000 2.638 61 S HA 0.601 5.072 4.470 0.001 0.000 0.274 61 S C -0.487 173.837 174.600 -0.460 0.000 1.157 61 S CA -0.001 57.942 58.200 -0.428 0.000 0.826 61 S CB 1.625 64.497 63.200 -0.548 0.000 1.139 61 S HN 0.823 nan 8.310 nan 0.000 0.474 62 D N 0.115 120.342 120.400 -0.288 0.000 2.339 62 D HA 0.140 4.781 4.640 0.001 0.000 0.217 62 D C -0.204 176.018 176.300 -0.129 0.000 1.050 62 D CA 0.241 54.148 54.000 -0.155 0.000 0.856 62 D CB -0.263 40.507 40.800 -0.050 0.000 0.922 62 D HN 0.670 nan 8.370 nan 0.000 0.518 63 D N -0.028 120.254 120.400 -0.196 0.000 2.312 63 D HA -0.000 4.640 4.640 0.001 0.000 0.229 63 D C -1.322 174.931 176.300 -0.078 0.000 1.337 63 D CA -0.540 53.411 54.000 -0.081 0.000 0.964 63 D CB -0.657 40.146 40.800 0.005 0.000 1.456 63 D HN -0.013 nan 8.370 nan 0.000 0.547 64 Y N 0.853 121.200 120.300 0.079 0.000 2.319 64 Y HA 0.320 4.870 4.550 0.001 0.000 0.328 64 Y C 0.883 176.795 175.900 0.020 0.000 1.133 64 Y CA -0.126 58.011 58.100 0.061 0.000 1.265 64 Y CB 1.290 39.752 38.460 0.003 0.000 1.218 64 Y HN 0.141 nan 8.280 nan 0.000 0.508 65 Q N 3.781 123.720 119.800 0.230 0.000 2.341 65 Q HA 0.452 4.793 4.340 0.001 0.000 0.268 65 Q C -1.200 174.832 176.000 0.053 0.000 1.013 65 Q CA -0.575 55.288 55.803 0.100 0.000 0.798 65 Q CB 1.754 30.669 28.738 0.296 0.000 1.253 65 Q HN 0.469 nan 8.270 nan 0.000 0.457 66 I N 2.146 122.565 120.570 -0.251 0.000 2.354 66 I HA 0.340 4.511 4.170 0.001 0.000 0.292 66 I C -0.773 175.196 176.117 -0.246 0.000 0.989 66 I CA -0.582 60.653 61.300 -0.109 0.000 1.188 66 I CB 0.698 38.626 38.000 -0.120 0.000 1.342 66 I HN 0.619 nan 8.210 nan 0.000 0.457 67 W N 6.989 128.377 121.300 0.148 0.000 2.538 67 W HA 0.610 5.273 4.660 0.005 0.000 0.322 67 W C -0.538 176.092 176.519 0.186 0.000 1.028 67 W CA -0.372 57.070 57.345 0.161 0.000 1.228 67 W CB 1.413 30.946 29.460 0.122 0.000 1.356 67 W HN 0.199 nan 8.180 nan 0.000 0.452 68 L N 2.375 123.843 121.223 0.408 0.000 2.332 68 L HA 0.776 5.117 4.340 0.001 0.000 0.269 68 L C 1.260 178.325 176.870 0.326 0.000 1.016 68 L CA -0.840 54.189 54.840 0.315 0.000 0.809 68 L CB 1.382 43.567 42.059 0.211 0.000 1.280 68 L HN 0.784 nan 8.230 nan 0.000 0.447 69 G N 0.455 109.415 108.800 0.265 0.000 2.153 69 G HA2 -0.201 3.759 3.960 0.001 0.000 0.252 69 G HA3 -0.201 3.759 3.960 0.001 0.000 0.252 69 G C 0.177 175.274 174.900 0.329 0.000 0.994 69 G CA -0.269 44.975 45.100 0.240 0.000 0.698 69 G HN 0.406 nan 8.290 nan 0.000 0.521 70 R N -1.053 119.679 120.500 0.386 0.000 2.500 70 R HA 0.678 5.019 4.340 0.001 0.000 0.277 70 R C 0.632 177.242 176.300 0.518 0.000 1.026 70 R CA -0.252 56.078 56.100 0.382 0.000 1.058 70 R CB 1.263 31.713 30.300 0.251 0.000 1.078 70 R HN 0.505 nan 8.270 nan 0.000 0.509 71 H N -0.307 118.949 119.070 0.310 0.000 2.027 71 H HA 0.195 4.751 4.556 0.000 0.000 0.209 71 H C -0.375 175.160 175.328 0.345 0.000 0.903 71 H CA 0.165 56.370 56.048 0.262 0.000 1.078 71 H CB 0.540 30.297 29.762 -0.008 0.000 1.248 71 H HN 0.382 nan 8.280 nan 0.000 0.432 72 N N 1.563 120.337 118.700 0.123 0.000 2.485 72 N HA 0.103 4.843 4.740 0.001 0.000 0.243 72 N C 0.417 175.888 175.510 -0.065 0.000 0.987 72 N CA -0.054 53.010 53.050 0.023 0.000 0.940 72 N CB 0.717 39.237 38.487 0.056 0.000 1.122 72 N HN 0.436 nan 8.380 nan 0.000 0.509 73 L N 1.426 122.530 121.223 -0.197 0.000 2.456 73 L HA -0.038 4.303 4.340 0.001 0.000 0.224 73 L C 1.390 178.137 176.870 -0.205 0.000 1.148 73 L CA 0.627 55.272 54.840 -0.325 0.000 0.825 73 L CB -0.068 41.664 42.059 -0.544 0.000 0.937 73 L HN 0.410 nan 8.230 nan 0.000 0.450 74 S N -0.581 115.040 115.700 -0.132 0.000 2.593 74 S HA 0.060 4.530 4.470 0.001 0.000 0.217 74 S C 0.427 174.977 174.600 -0.083 0.000 0.966 74 S CA 0.111 58.256 58.200 -0.091 0.000 0.914 74 S CB -0.098 63.067 63.200 -0.057 0.000 0.776 74 S HN 0.457 nan 8.310 nan 0.000 0.523 75 K N 0.091 120.434 120.400 -0.095 0.000 2.522 75 K HA 0.427 4.747 4.320 0.001 0.000 0.275 75 K C -2.144 174.389 176.600 -0.112 0.000 1.006 75 K CA -0.945 55.293 56.287 -0.083 0.000 0.890 75 K CB 0.824 33.300 32.500 -0.040 0.000 1.475 75 K HN -0.262 nan 8.250 nan 0.000 0.441 76 D N 1.577 121.920 120.400 -0.096 0.000 2.382 76 D HA 0.176 4.817 4.640 0.001 0.000 0.245 76 D C -0.702 175.571 176.300 -0.046 0.000 1.120 76 D CA 0.391 54.331 54.000 -0.100 0.000 0.890 76 D CB 0.971 41.728 40.800 -0.072 0.000 1.201 76 D HN 0.352 nan 8.370 nan 0.000 0.433 77 E N 0.463 120.645 120.200 -0.030 0.000 2.272 77 E HA 0.106 4.457 4.350 0.001 0.000 0.269 77 E C 0.038 176.676 176.600 0.063 0.000 0.877 77 E CA -0.598 55.824 56.400 0.037 0.000 0.755 77 E CB 1.676 31.422 29.700 0.077 0.000 1.192 77 E HN 0.308 nan 8.360 nan 0.000 0.422 78 D N 0.645 121.086 120.400 0.067 0.000 2.219 78 D HA -0.195 4.446 4.640 0.001 0.000 0.205 78 D C 1.478 177.822 176.300 0.074 0.000 0.970 78 D CA 1.457 55.494 54.000 0.062 0.000 0.851 78 D CB -0.249 40.578 40.800 0.045 0.000 0.943 78 D HN 0.469 nan 8.370 nan 0.000 0.488 79 T N -2.848 111.759 114.554 0.090 0.000 3.113 79 T HA 0.331 4.682 4.350 0.001 0.000 0.256 79 T C 1.065 175.848 174.700 0.139 0.000 1.131 79 T CA -0.011 62.131 62.100 0.070 0.000 1.074 79 T CB -0.446 68.420 68.868 -0.003 0.000 0.944 79 T HN 0.338 nan 8.240 nan 0.000 0.516 80 A N 1.219 124.151 122.820 0.187 0.000 2.511 80 A HA 0.418 4.739 4.320 0.001 0.000 0.242 80 A C 0.166 177.958 177.584 0.346 0.000 1.069 80 A CA -0.296 51.926 52.037 0.308 0.000 0.763 80 A CB 0.085 19.259 19.000 0.288 0.000 1.001 80 A HN 0.572 nan 8.150 nan 0.000 0.498 81 Q N 1.666 121.697 119.800 0.384 0.000 2.310 81 Q HA 0.513 4.854 4.340 0.001 0.000 0.270 81 Q C -1.666 174.395 176.000 0.103 0.000 1.025 81 Q CA -0.479 55.458 55.803 0.224 0.000 0.772 81 Q CB 1.351 30.218 28.738 0.214 0.000 1.253 81 Q HN 0.725 nan 8.270 nan 0.000 0.450 82 F N 4.435 124.143 119.950 -0.403 0.000 2.404 82 F HA 0.453 4.981 4.527 0.002 0.000 0.345 82 F C -0.888 174.474 175.800 -0.729 0.000 1.110 82 F CA -0.121 57.355 58.000 -0.873 0.000 1.130 82 F CB 0.699 39.103 39.000 -0.993 0.000 1.129 82 F HN 0.542 nan 8.300 nan 0.000 0.500 83 H N 4.911 123.221 119.070 -1.267 0.000 2.806 83 H HA 0.274 4.831 4.556 0.001 0.000 0.367 83 H C -0.995 173.730 175.328 -1.006 0.000 1.136 83 H CA -0.772 54.738 56.048 -0.896 0.000 1.178 83 H CB 2.217 31.705 29.762 -0.456 0.000 1.718 83 H HN 0.643 nan 8.280 nan 0.000 0.540 84 Q N 0.883 120.350 119.800 -0.554 0.000 2.180 84 Q HA 0.521 4.862 4.340 0.001 0.000 0.241 84 Q C -0.543 175.358 176.000 -0.165 0.000 0.970 84 Q CA -1.090 54.530 55.803 -0.305 0.000 0.919 84 Q CB 2.553 31.179 28.738 -0.186 0.000 1.222 84 Q HN 0.222 nan 8.270 nan 0.000 0.482 85 V N 1.063 120.927 119.914 -0.084 0.000 2.513 85 V HA 0.104 4.225 4.120 0.001 0.000 0.299 85 V C 0.690 176.749 176.094 -0.058 0.000 1.035 85 V CA -0.004 62.236 62.300 -0.099 0.000 0.889 85 V CB 1.671 33.432 31.823 -0.104 0.000 0.988 85 V HN 1.016 nan 8.190 nan 0.000 0.440 86 S N 1.799 117.434 115.700 -0.108 0.000 2.456 86 S HA 0.225 4.695 4.470 0.001 0.000 0.224 86 S C 0.268 174.829 174.600 -0.064 0.000 1.035 86 S CA 0.046 58.201 58.200 -0.075 0.000 0.940 86 S CB 0.237 63.382 63.200 -0.093 0.000 0.799 86 S HN 0.765 nan 8.310 nan 0.000 0.508 87 D N 0.661 121.005 120.400 -0.093 0.000 2.654 87 D HA 0.385 5.026 4.640 0.001 0.000 0.231 87 D C -1.498 174.715 176.300 -0.145 0.000 1.239 87 D CA -0.333 53.586 54.000 -0.135 0.000 0.790 87 D CB 2.269 43.004 40.800 -0.107 0.000 1.480 87 D HN 0.374 nan 8.370 nan 0.000 0.442 88 S N -0.024 115.524 115.700 -0.254 0.000 2.503 88 S HA 0.806 5.277 4.470 0.001 0.000 0.301 88 S C -1.036 173.352 174.600 -0.353 0.000 1.087 88 S CA -0.713 57.409 58.200 -0.129 0.000 1.042 88 S CB 1.176 64.374 63.200 -0.003 0.000 1.043 88 S HN 0.339 nan 8.310 nan 0.000 0.489 89 F N 1.569 121.629 119.950 0.183 0.000 2.553 89 F HA 0.502 5.029 4.527 0.001 0.000 0.335 89 F C -0.774 175.235 175.800 0.348 0.000 1.148 89 F CA -0.855 57.302 58.000 0.261 0.000 0.963 89 F CB 1.387 40.545 39.000 0.263 0.000 1.217 89 F HN 0.365 nan 8.300 nan 0.000 0.441 90 L N 2.607 124.055 121.223 0.374 0.000 2.357 90 L HA 0.312 4.653 4.340 0.001 0.000 0.273 90 L C 0.311 177.236 176.870 0.092 0.000 1.080 90 L CA -0.430 54.533 54.840 0.205 0.000 0.803 90 L CB 0.461 42.571 42.059 0.085 0.000 1.174 90 L HN 0.463 nan 8.230 nan 0.000 0.443 91 D N 3.899 124.094 120.400 -0.341 0.000 2.531 91 D HA -0.036 4.605 4.640 0.001 0.000 0.239 91 D C -1.660 174.433 176.300 -0.344 0.000 1.144 91 D CA -0.945 52.556 54.000 -0.832 0.000 0.869 91 D CB 1.280 41.710 40.800 -0.617 0.000 1.160 91 D HN 0.276 nan 8.370 nan 0.000 0.484 92 P HA -0.108 nan 4.420 nan 0.000 0.225 92 P C 0.699 177.892 177.300 -0.179 0.000 1.148 92 P CA 1.020 64.033 63.100 -0.146 0.000 0.779 92 P CB 0.238 31.879 31.700 -0.098 0.000 0.780 93 Q N -1.919 117.690 119.800 -0.319 0.000 2.319 93 Q HA 0.111 4.451 4.340 0.001 0.000 0.202 93 Q C 0.502 176.342 176.000 -0.267 0.000 0.896 93 Q CA -0.463 55.074 55.803 -0.443 0.000 0.942 93 Q CB -0.083 28.049 28.738 -1.010 0.000 1.083 93 Q HN 0.277 nan 8.270 nan 0.000 0.510 94 F N 3.158 122.971 119.950 -0.229 0.000 2.545 94 F HA 0.016 4.544 4.527 0.001 0.000 0.348 94 F C -1.133 174.614 175.800 -0.088 0.000 1.163 94 F CA -1.647 56.291 58.000 -0.103 0.000 1.331 94 F CB 0.767 39.723 39.000 -0.073 0.000 1.138 94 F HN -0.028 nan 8.300 nan 0.000 0.602 95 P HA -0.255 nan 4.420 nan 0.000 0.220 95 P C 0.444 177.164 177.300 -0.967 0.000 1.144 95 P CA 1.733 64.312 63.100 -0.867 0.000 0.800 95 P CB -0.530 30.836 31.700 -0.556 0.000 0.772 96 Y N -2.090 117.741 120.300 -0.781 0.000 2.466 96 Y HA 0.367 4.918 4.550 0.002 0.000 0.272 96 Y C 0.369 176.116 175.900 -0.256 0.000 1.169 96 Y CA -1.375 56.391 58.100 -0.557 0.000 1.285 96 Y CB -1.098 37.226 38.460 -0.226 0.000 1.078 96 Y HN -0.236 nan 8.280 nan 0.000 0.523 97 D N 2.502 122.654 120.400 -0.413 0.000 2.424 97 D HA -0.043 4.598 4.640 0.001 0.000 0.244 97 D C -0.605 175.653 176.300 -0.071 0.000 1.134 97 D CA 0.230 54.106 54.000 -0.207 0.000 0.881 97 D CB 0.773 41.384 40.800 -0.316 0.000 1.191 97 D HN 0.280 nan 8.370 nan 0.000 0.445 98 D N 1.434 121.835 120.400 0.002 0.000 2.417 98 D HA -0.020 4.621 4.640 0.001 0.000 0.250 98 D C 1.193 177.532 176.300 0.065 0.000 1.166 98 D CA -0.109 53.913 54.000 0.038 0.000 0.881 98 D CB 0.411 41.232 40.800 0.035 0.000 1.164 98 D HN 0.401 nan 8.370 nan 0.000 0.467 99 I N 0.466 121.087 120.570 0.085 0.000 3.883 99 I HA 0.063 4.233 4.170 0.001 0.000 0.326 99 I C 1.415 177.582 176.117 0.085 0.000 1.283 99 I CA -0.400 60.976 61.300 0.127 0.000 1.161 99 I CB 0.175 38.278 38.000 0.172 0.000 1.012 99 I HN 0.058 nan 8.210 nan 0.000 0.421 100 S N 1.159 116.855 115.700 -0.006 0.000 2.380 100 S HA -0.179 4.291 4.470 0.001 0.000 0.229 100 S C 1.427 175.781 174.600 -0.411 0.000 1.043 100 S CA 1.607 59.683 58.200 -0.205 0.000 1.038 100 S CB -0.485 62.442 63.200 -0.456 0.000 0.872 100 S HN 0.648 nan 8.310 nan 0.000 0.456 101 H N -0.476 118.589 119.070 -0.008 0.000 2.581 101 H HA 0.258 4.815 4.556 0.001 0.000 0.275 101 H C -0.459 174.879 175.328 0.016 0.000 1.126 101 H CA -0.267 55.761 56.048 -0.034 0.000 1.097 101 H CB 0.074 29.786 29.762 -0.083 0.000 1.626 101 H HN 0.202 nan 8.280 nan 0.000 0.565 102 D N 1.741 122.193 120.400 0.087 0.000 2.608 102 D HA 0.162 4.803 4.640 0.001 0.000 0.224 102 D C -0.366 175.786 176.300 -0.248 0.000 1.123 102 D CA 0.106 54.041 54.000 -0.109 0.000 1.030 102 D CB -0.524 40.355 40.800 0.132 0.000 1.093 102 D HN 0.257 nan 8.370 nan 0.000 0.497 103 L N 2.163 123.193 121.223 -0.322 0.000 2.455 103 L HA 0.507 4.848 4.340 0.001 0.000 0.264 103 L C -0.615 176.189 176.870 -0.111 0.000 0.968 103 L CA -0.737 53.981 54.840 -0.204 0.000 0.827 103 L CB 2.528 44.420 42.059 -0.279 0.000 1.317 103 L HN 0.115 nan 8.230 nan 0.000 0.407 104 M N 3.755 123.380 119.600 0.042 0.000 2.378 104 M HA 0.514 4.995 4.480 0.001 0.000 0.289 104 M C -2.120 174.320 176.300 0.234 0.000 1.136 104 M CA -0.486 54.915 55.300 0.168 0.000 0.917 104 M CB 2.472 35.083 32.600 0.017 0.000 1.669 104 M HN 0.461 nan 8.290 nan 0.000 0.461 105 L N 5.318 126.746 121.223 0.342 0.000 2.295 105 L HA 0.553 4.893 4.340 0.001 0.000 0.285 105 L C -1.178 175.911 176.870 0.367 0.000 1.035 105 L CA -0.595 54.430 54.840 0.308 0.000 0.806 105 L CB 1.570 43.729 42.059 0.166 0.000 1.214 105 L HN 0.663 nan 8.230 nan 0.000 0.426 106 L N 4.433 125.783 121.223 0.212 0.000 2.305 106 L HA 0.510 4.851 4.340 0.001 0.000 0.284 106 L C 0.038 176.820 176.870 -0.146 0.000 1.013 106 L CA -0.493 54.332 54.840 -0.024 0.000 0.819 106 L CB 1.589 43.479 42.059 -0.282 0.000 1.227 106 L HN 0.567 nan 8.230 nan 0.000 0.417 107 R N 3.997 124.266 120.500 -0.385 0.000 2.234 107 R HA 0.454 4.795 4.340 0.001 0.000 0.324 107 R C -0.735 175.248 176.300 -0.529 0.000 1.054 107 R CA -0.579 54.954 56.100 -0.945 0.000 0.912 107 R CB 0.656 30.337 30.300 -1.032 0.000 1.030 107 R HN 0.592 nan 8.270 nan 0.000 0.455 108 L N 4.279 125.194 121.223 -0.513 0.000 2.380 108 L HA 0.143 4.484 4.340 0.001 0.000 0.273 108 L C 1.580 178.311 176.870 -0.232 0.000 1.138 108 L CA -0.211 54.444 54.840 -0.309 0.000 0.832 108 L CB 1.246 43.123 42.059 -0.302 0.000 1.124 108 L HN 0.856 nan 8.230 nan 0.000 0.454 109 A N 2.916 125.650 122.820 -0.144 0.000 1.933 109 A HA -0.078 4.243 4.320 0.001 0.000 0.218 109 A C 0.844 178.391 177.584 -0.062 0.000 1.175 109 A CA 1.232 53.209 52.037 -0.099 0.000 0.628 109 A CB -0.048 18.904 19.000 -0.079 0.000 0.814 109 A HN 0.734 nan 8.150 nan 0.000 0.444 110 Q N -0.959 118.834 119.800 -0.012 0.000 2.372 110 Q HA 0.437 4.778 4.340 0.001 0.000 0.273 110 Q C -2.961 173.082 176.000 0.072 0.000 1.078 110 Q CA -2.470 53.350 55.803 0.028 0.000 0.806 110 Q CB 1.620 30.372 28.738 0.023 0.000 1.332 110 Q HN 0.093 nan 8.270 nan 0.000 0.435 111 P HA 0.090 nan 4.420 nan 0.000 0.269 111 P C -0.761 176.587 177.300 0.081 0.000 1.209 111 P CA -0.068 63.040 63.100 0.013 0.000 0.776 111 P CB 0.435 32.145 31.700 0.018 0.000 0.876 112 A N 3.409 126.193 122.820 -0.060 0.000 2.498 112 A HA 0.106 4.427 4.320 0.001 0.000 0.239 112 A C 0.519 178.139 177.584 0.060 0.000 1.068 112 A CA -0.081 51.953 52.037 -0.006 0.000 0.766 112 A CB -0.294 18.633 19.000 -0.121 0.000 1.003 112 A HN 0.563 nan 8.150 nan 0.000 0.497 113 R N 2.487 123.049 120.500 0.103 0.000 2.234 113 R HA 0.331 4.671 4.340 0.001 0.000 0.324 113 R C -0.625 175.701 176.300 0.043 0.000 1.054 113 R CA -0.603 55.532 56.100 0.058 0.000 0.912 113 R CB 0.229 30.563 30.300 0.057 0.000 1.030 113 R HN 0.606 nan 8.270 nan 0.000 0.455 114 I N 5.017 125.600 120.570 0.022 0.000 2.471 114 I HA 0.112 4.283 4.170 0.001 0.000 0.286 114 I C 0.845 176.970 176.117 0.013 0.000 1.079 114 I CA 0.419 61.730 61.300 0.018 0.000 1.398 114 I CB 0.591 38.596 38.000 0.009 0.000 1.403 114 I HN 0.811 nan 8.210 nan 0.000 0.530 115 T N -0.011 114.548 114.554 0.008 0.000 2.696 115 T HA 0.120 4.471 4.350 0.001 0.000 0.291 115 T C 0.640 175.325 174.700 -0.025 0.000 1.095 115 T CA -0.246 61.847 62.100 -0.011 0.000 1.026 115 T CB 1.613 70.469 68.868 -0.020 0.000 1.390 115 T HN 0.397 nan 8.240 nan 0.000 0.513 116 D N -0.587 119.783 120.400 -0.050 0.000 2.182 116 D HA -0.071 4.569 4.640 0.001 0.000 0.201 116 D C 2.033 178.268 176.300 -0.110 0.000 0.986 116 D CA 1.627 55.588 54.000 -0.065 0.000 0.847 116 D CB -0.656 40.097 40.800 -0.077 0.000 0.942 116 D HN 0.794 nan 8.370 nan 0.000 0.467 117 A N -0.926 121.791 122.820 -0.172 0.000 2.220 117 A HA 0.439 4.760 4.320 0.001 0.000 0.211 117 A C 0.591 178.144 177.584 -0.051 0.000 1.176 117 A CA 0.105 52.006 52.037 -0.226 0.000 0.834 117 A CB 0.860 19.595 19.000 -0.441 0.000 0.868 117 A HN 0.352 nan 8.150 nan 0.000 0.488 118 V N 1.188 121.093 119.914 -0.015 0.000 2.419 118 V HA 0.396 4.517 4.120 0.001 0.000 0.287 118 V C -0.704 175.419 176.094 0.047 0.000 1.017 118 V CA -0.574 61.747 62.300 0.036 0.000 0.844 118 V CB 1.279 33.138 31.823 0.059 0.000 1.011 118 V HN 0.385 nan 8.190 nan 0.000 0.429 119 K N 4.195 124.644 120.400 0.081 0.000 2.508 119 K HA 0.659 4.980 4.320 0.001 0.000 0.260 119 K C -0.630 176.080 176.600 0.184 0.000 0.949 119 K CA -0.915 55.443 56.287 0.118 0.000 0.834 119 K CB 3.279 35.866 32.500 0.144 0.000 1.365 119 K HN 0.701 nan 8.250 nan 0.000 0.437 120 I N -0.929 119.725 120.570 0.140 0.000 2.823 120 I HA 0.367 4.538 4.170 0.001 0.000 0.290 120 I C -0.626 175.572 176.117 0.134 0.000 1.091 120 I CA -0.766 60.615 61.300 0.134 0.000 1.365 120 I CB 0.521 38.563 38.000 0.070 0.000 1.427 120 I HN 0.351 nan 8.210 nan 0.000 0.583 121 L N 4.202 125.430 121.223 0.008 0.000 2.287 121 L HA 0.505 4.846 4.340 0.001 0.000 0.287 121 L C -0.740 176.063 176.870 -0.113 0.000 1.022 121 L CA -0.048 54.632 54.840 -0.266 0.000 0.814 121 L CB 0.803 42.336 42.059 -0.877 0.000 1.217 121 L HN 0.575 nan 8.230 nan 0.000 0.420 122 D N 4.345 124.708 120.400 -0.062 0.000 2.399 122 D HA 0.212 4.853 4.640 0.001 0.000 0.241 122 D C 0.144 176.530 176.300 0.144 0.000 1.133 122 D CA 0.193 54.214 54.000 0.035 0.000 0.890 122 D CB 0.851 41.659 40.800 0.012 0.000 1.201 122 D HN 0.466 nan 8.370 nan 0.000 0.432 123 L N 3.058 124.359 121.223 0.128 0.000 2.464 123 L HA 0.204 4.545 4.340 0.001 0.000 0.264 123 L C -1.702 175.177 176.870 0.014 0.000 1.199 123 L CA -1.484 53.407 54.840 0.086 0.000 0.818 123 L CB -0.024 42.041 42.059 0.011 0.000 1.102 123 L HN 0.220 nan 8.230 nan 0.000 0.473 124 P HA 0.041 nan 4.420 nan 0.000 0.271 124 P C 0.037 177.313 177.300 -0.040 0.000 1.218 124 P CA -0.206 62.863 63.100 -0.052 0.000 0.780 124 P CB 0.743 32.381 31.700 -0.103 0.000 0.901 125 T N -2.080 112.457 114.554 -0.028 0.000 3.085 125 T HA 0.142 4.493 4.350 0.001 0.000 0.264 125 T C 0.430 175.114 174.700 -0.027 0.000 1.019 125 T CA -0.229 61.856 62.100 -0.025 0.000 0.910 125 T CB -0.048 68.811 68.868 -0.015 0.000 1.059 125 T HN 0.596 nan 8.240 nan 0.000 0.542 126 Q N -0.433 119.348 119.800 -0.032 0.000 2.633 126 Q HA 0.376 4.716 4.340 0.001 0.000 0.289 126 Q C -1.714 174.262 176.000 -0.039 0.000 0.940 126 Q CA -0.794 54.990 55.803 -0.032 0.000 0.785 126 Q CB 0.915 29.639 28.738 -0.023 0.000 1.467 126 Q HN 0.057 nan 8.270 nan 0.000 0.401 127 E N 2.195 122.371 120.200 -0.040 0.000 2.415 127 E HA 0.264 4.615 4.350 0.001 0.000 0.262 127 E C -1.875 174.703 176.600 -0.037 0.000 1.038 127 E CA -1.013 55.360 56.400 -0.044 0.000 0.921 127 E CB 0.403 30.077 29.700 -0.043 0.000 0.950 127 E HN 0.418 nan 8.360 nan 0.000 0.438 132 L N 1.598 122.816 121.223 -0.009 0.000 2.525 132 L HA 0.357 4.698 4.340 0.001 0.000 0.278 132 L C 1.804 178.667 176.870 -0.010 0.000 1.218 132 L CA 1.775 56.611 54.840 -0.005 0.000 0.878 132 L CB 0.626 42.686 42.059 0.002 0.000 1.127 132 L HN 1.594 nan 8.230 nan 0.000 0.492 133 G N 1.727 110.518 108.800 -0.014 0.000 2.176 133 G HA2 -0.295 3.666 3.960 0.001 0.000 0.253 133 G HA3 -0.295 3.666 3.960 0.001 0.000 0.253 133 G C 0.407 175.290 174.900 -0.029 0.000 0.979 133 G CA 0.308 45.396 45.100 -0.019 0.000 0.641 133 G HN 0.725 nan 8.290 nan 0.000 0.530 134 S N 0.142 115.822 115.700 -0.033 0.000 2.584 134 S HA 0.542 5.013 4.470 0.001 0.000 0.270 134 S C 0.752 175.307 174.600 -0.075 0.000 1.346 134 S CA 1.112 59.287 58.200 -0.041 0.000 1.018 134 S CB 0.641 63.820 63.200 -0.035 0.000 0.899 134 S HN 0.573 nan 8.310 nan 0.000 0.542 135 T N 3.705 118.209 114.554 -0.083 0.000 2.856 135 T HA 0.506 4.857 4.350 0.001 0.000 0.292 135 T C -0.410 174.138 174.700 -0.254 0.000 0.980 135 T CA -0.407 61.590 62.100 -0.171 0.000 1.091 135 T CB -0.066 68.727 68.868 -0.126 0.000 0.936 135 T HN 0.732 nan 8.240 nan 0.000 0.503 136 C N 2.751 121.798 119.300 -0.421 0.000 2.779 136 C HA 0.755 5.215 4.460 0.001 0.000 0.314 136 C C -1.160 173.393 174.990 -0.728 0.000 1.231 136 C CA -1.184 57.589 59.018 -0.409 0.000 1.652 136 C CB 0.659 28.218 27.740 -0.302 0.000 2.198 136 C HN 0.868 nan 8.230 nan 0.000 0.483 137 Y N -0.305 119.970 120.300 -0.042 0.000 2.477 137 Y HA 0.681 5.231 4.550 0.001 0.000 0.347 137 Y C 0.417 176.285 175.900 -0.052 0.000 0.981 137 Y CA -0.420 57.667 58.100 -0.020 0.000 1.033 137 Y CB 2.125 40.626 38.460 0.070 0.000 1.245 137 Y HN 0.671 nan 8.280 nan 0.000 0.455 138 T N 1.323 115.924 114.554 0.078 0.000 2.901 138 T HA 0.790 5.140 4.350 0.001 0.000 0.293 138 T C -1.158 173.567 174.700 0.042 0.000 1.084 138 T CA -0.610 61.552 62.100 0.103 0.000 1.008 138 T CB 1.024 70.003 68.868 0.185 0.000 1.170 138 T HN 0.735 nan 8.240 nan 0.000 0.509 139 S N 0.476 116.204 115.700 0.047 0.000 2.564 139 S HA 0.977 5.447 4.470 0.001 0.000 0.274 139 S C -0.255 174.282 174.600 -0.105 0.000 1.124 139 S CA -0.301 57.834 58.200 -0.110 0.000 0.869 139 S CB 1.710 64.804 63.200 -0.177 0.000 1.105 139 S HN 1.416 nan 8.310 nan 0.000 0.472 140 G N -0.190 108.451 108.800 -0.265 0.000 2.328 140 G HA2 0.422 4.383 3.960 0.001 0.000 0.295 140 G HA3 0.422 4.383 3.960 0.001 0.000 0.295 140 G C -1.248 173.463 174.900 -0.316 0.000 1.413 140 G CA -0.748 44.222 45.100 -0.216 0.000 0.817 140 G HN 0.637 nan 8.290 nan 0.000 0.546 141 W N 0.730 121.995 121.300 -0.058 0.000 3.132 141 W HA 0.334 4.994 4.660 -0.000 0.000 0.364 141 W C 1.198 177.570 176.519 -0.246 0.000 1.129 141 W CA -0.130 57.067 57.345 -0.247 0.000 1.815 141 W CB 0.967 30.100 29.460 -0.546 0.000 1.099 141 W HN 0.819 nan 8.180 nan 0.000 0.605 142 G N 2.041 110.908 108.800 0.112 0.000 2.340 142 G HA2 0.323 4.283 3.960 0.001 0.000 0.245 142 G HA3 0.323 4.283 3.960 0.001 0.000 0.245 142 G C -0.473 174.445 174.900 0.029 0.000 1.294 142 G CA 0.011 45.175 45.100 0.105 0.000 0.896 142 G HN -0.036 nan 8.290 nan 0.000 0.522 143 L N 1.931 123.162 121.223 0.013 0.000 2.332 143 L HA 0.397 4.738 4.340 0.001 0.000 0.269 143 L C 1.612 178.474 176.870 -0.015 0.000 1.016 143 L CA -0.932 53.903 54.840 -0.009 0.000 0.809 143 L CB 1.993 44.041 42.059 -0.019 0.000 1.280 143 L HN 0.561 nan 8.230 nan 0.000 0.447 144 I N 0.383 120.942 120.570 -0.019 0.000 2.756 144 I HA -0.166 4.004 4.170 0.001 0.000 0.262 144 I C 1.328 177.424 176.117 -0.036 0.000 1.225 144 I CA 0.658 61.941 61.300 -0.028 0.000 1.472 144 I CB 0.297 38.289 38.000 -0.014 0.000 1.094 144 I HN 0.701 nan 8.210 nan 0.000 0.454 145 S N -0.335 115.354 115.700 -0.018 0.000 4.069 145 S HA 0.043 4.514 4.470 0.001 0.000 0.192 145 S C 1.363 175.938 174.600 -0.041 0.000 1.441 145 S CA 0.049 58.251 58.200 0.003 0.000 0.994 145 S CB -0.857 62.358 63.200 0.025 0.000 1.456 145 S HN 0.502 nan 8.310 nan 0.000 0.458 146 T N -1.821 112.627 114.554 -0.177 0.000 3.035 146 T HA 0.018 4.369 4.350 0.001 0.000 0.268 146 T C 0.887 175.389 174.700 -0.331 0.000 1.109 146 T CA 0.482 62.408 62.100 -0.291 0.000 1.119 146 T CB -0.684 67.914 68.868 -0.451 0.000 0.900 146 T HN 0.497 nan 8.240 nan 0.000 0.503 147 F N 2.315 122.247 119.950 -0.029 0.000 2.664 147 F HA 0.212 4.739 4.527 0.001 0.000 0.296 147 F C 2.573 178.355 175.800 -0.031 0.000 1.125 147 F CA 0.735 58.714 58.000 -0.036 0.000 1.444 147 F CB -0.203 38.773 39.000 -0.041 0.000 1.114 147 F HN 0.400 nan 8.300 nan 0.000 0.576 148 T N -4.786 109.842 114.554 0.124 0.000 3.115 148 T HA 0.213 4.564 4.350 0.001 0.000 0.256 148 T C 0.285 175.009 174.700 0.040 0.000 0.970 148 T CA -0.030 62.113 62.100 0.072 0.000 1.010 148 T CB 0.152 69.065 68.868 0.075 0.000 1.151 148 T HN -0.012 nan 8.240 nan 0.000 0.479 149 N N 0.479 119.203 118.700 0.041 0.000 2.571 149 N HA 0.396 5.137 4.740 0.001 0.000 0.286 149 N C 0.034 175.569 175.510 0.043 0.000 1.138 149 N CA -0.442 52.636 53.050 0.047 0.000 0.859 149 N CB 1.840 40.347 38.487 0.035 0.000 1.414 149 N HN 0.111 nan 8.380 nan 0.000 0.529 150 R N 1.120 121.679 120.500 0.098 0.000 2.236 150 R HA 0.282 4.623 4.340 0.001 0.000 0.208 150 R C 0.669 177.047 176.300 0.130 0.000 1.036 150 R CA 0.662 56.852 56.100 0.149 0.000 1.001 150 R CB 0.366 30.806 30.300 0.233 0.000 0.896 150 R HN 0.486 nan 8.270 nan 0.000 0.464 151 G N -0.398 108.352 108.800 -0.084 0.000 2.752 151 G HA2 0.419 4.380 3.960 0.001 0.000 0.298 151 G HA3 0.419 4.380 3.960 0.001 0.000 0.298 151 G C -1.180 173.355 174.900 -0.608 0.000 1.434 151 G CA -0.286 44.427 45.100 -0.646 0.000 1.004 151 G HN 0.095 nan 8.290 nan 0.000 0.560 152 S N 0.134 115.598 115.700 -0.393 0.000 2.703 152 S HA 0.934 5.404 4.470 0.001 0.000 0.273 152 S C 0.705 175.231 174.600 -0.123 0.000 1.178 152 S CA 0.417 58.450 58.200 -0.277 0.000 0.838 152 S CB 1.125 64.243 63.200 -0.136 0.000 1.178 152 S HN 2.772 nan 8.310 nan 0.000 0.494 153 G N 0.977 109.723 108.800 -0.090 0.000 2.575 153 G HA2 -0.010 3.951 3.960 0.001 0.000 0.267 153 G HA3 -0.010 3.951 3.960 0.001 0.000 0.267 153 G C 0.130 175.078 174.900 0.079 0.000 1.264 153 G CA 0.515 45.608 45.100 -0.011 0.000 0.935 153 G HN 2.298 nan 8.290 nan 0.000 0.568 154 T N -1.408 113.164 114.554 0.031 0.000 2.909 154 T HA 0.562 4.912 4.350 0.001 0.000 0.289 154 T C 0.464 175.048 174.700 -0.194 0.000 1.005 154 T CA -0.097 61.925 62.100 -0.131 0.000 1.084 154 T CB 1.768 70.536 68.868 -0.168 0.000 0.975 154 T HN 1.452 nan 8.240 nan 0.000 0.509 155 L N 2.861 123.769 121.223 -0.525 0.000 2.513 155 L HA 0.201 4.542 4.340 0.001 0.000 0.272 155 L C 0.167 176.742 176.870 -0.491 0.000 1.187 155 L CA 0.660 54.977 54.840 -0.872 0.000 0.895 155 L CB 0.020 41.563 42.059 -0.860 0.000 1.147 155 L HN 0.637 nan 8.230 nan 0.000 0.483 156 Q N 4.072 123.589 119.800 -0.472 0.000 2.257 156 Q HA 0.477 4.818 4.340 0.001 0.000 0.262 156 Q C -0.909 174.825 176.000 -0.443 0.000 0.997 156 Q CA -0.427 55.166 55.803 -0.350 0.000 0.873 156 Q CB 2.014 30.607 28.738 -0.242 0.000 1.312 156 Q HN 0.713 nan 8.270 nan 0.000 0.450 157 c N 0.414 118.603 118.600 -0.686 0.000 2.971 157 c HA 0.838 5.409 4.570 0.001 0.000 0.310 157 c C -0.485 172.893 174.090 -1.186 0.000 1.285 157 c CA -0.630 55.136 56.329 -0.938 0.000 1.593 157 c CB 2.332 44.004 42.510 -1.397 0.000 2.076 157 c HN 0.645 nan 8.230 nan 0.000 0.472 158 V N 1.364 120.892 119.914 -0.644 0.000 2.932 158 V HA 0.517 4.638 4.120 0.001 0.000 0.307 158 V C -1.034 175.091 176.094 0.051 0.000 1.147 158 V CA -0.236 61.891 62.300 -0.288 0.000 0.951 158 V CB 2.000 33.719 31.823 -0.173 0.000 1.031 158 V HN 0.972 nan 8.190 nan 0.000 0.426 159 E N 4.682 125.036 120.200 0.257 0.000 2.216 159 E HA 0.711 5.062 4.350 0.001 0.000 0.279 159 E C -1.457 175.032 176.600 -0.185 0.000 0.997 159 E CA -0.450 55.950 56.400 0.000 0.000 0.817 159 E CB 1.402 31.216 29.700 0.191 0.000 1.096 159 E HN 0.640 nan 8.360 nan 0.000 0.393 160 L N 2.888 123.914 121.223 -0.329 0.000 2.341 160 L HA 0.626 4.967 4.340 0.001 0.000 0.254 160 L C -0.338 176.393 176.870 -0.231 0.000 1.040 160 L CA -1.125 53.544 54.840 -0.284 0.000 0.837 160 L CB 2.199 44.051 42.059 -0.346 0.000 1.425 160 L HN 0.437 nan 8.230 nan 0.000 0.414 161 R N 0.891 121.301 120.500 -0.151 0.000 2.534 161 R HA 0.501 4.842 4.340 0.001 0.000 0.301 161 R C -1.248 175.007 176.300 -0.074 0.000 0.961 161 R CA -1.014 55.021 56.100 -0.108 0.000 0.871 161 R CB 2.377 32.636 30.300 -0.069 0.000 1.170 161 R HN 0.311 nan 8.270 nan 0.000 0.446 162 L N 3.265 124.447 121.223 -0.069 0.000 2.418 162 L HA 0.080 4.420 4.340 0.001 0.000 0.274 162 L C -0.350 176.517 176.870 -0.004 0.000 1.135 162 L CA 0.998 55.819 54.840 -0.032 0.000 0.870 162 L CB 0.439 42.474 42.059 -0.039 0.000 1.154 162 L HN 0.479 nan 8.230 nan 0.000 0.462 163 Q N 2.733 122.548 119.800 0.025 0.000 2.416 163 Q HA 0.429 4.770 4.340 0.001 0.000 0.279 163 Q C -0.420 175.614 176.000 0.058 0.000 1.101 163 Q CA -1.005 54.818 55.803 0.032 0.000 0.830 163 Q CB 1.885 30.640 28.738 0.028 0.000 1.402 163 Q HN 0.645 nan 8.270 nan 0.000 0.445 164 S N 1.794 117.524 115.700 0.051 0.000 2.558 164 S HA -0.028 4.443 4.470 0.001 0.000 0.288 164 S C 1.120 175.789 174.600 0.115 0.000 1.318 164 S CA -0.205 58.037 58.200 0.069 0.000 1.056 164 S CB 0.203 63.434 63.200 0.051 0.000 0.853 164 S HN 0.489 nan 8.310 nan 0.000 0.505 165 N N 2.627 121.428 118.700 0.168 0.000 2.205 165 N HA -0.168 4.572 4.740 0.001 0.000 0.186 165 N C 1.706 177.402 175.510 0.310 0.000 1.015 165 N CA 1.463 54.709 53.050 0.327 0.000 0.862 165 N CB -0.355 38.327 38.487 0.324 0.000 0.986 165 N HN 0.821 nan 8.380 nan 0.000 0.429 166 E N 0.864 121.176 120.200 0.185 0.000 2.265 166 E HA -0.114 4.237 4.350 0.001 0.000 0.196 166 E C 1.362 178.003 176.600 0.069 0.000 0.996 166 E CA 1.104 57.589 56.400 0.141 0.000 0.832 166 E CB -0.204 29.551 29.700 0.092 0.000 0.756 166 E HN 0.113 nan 8.360 nan 0.000 0.491 167 K N -0.046 120.379 120.400 0.041 0.000 2.209 167 K HA -0.033 4.288 4.320 0.001 0.000 0.204 167 K C 1.214 177.766 176.600 -0.081 0.000 1.048 167 K CA 1.151 57.433 56.287 -0.007 0.000 0.940 167 K CB -0.279 32.223 32.500 0.003 0.000 0.729 167 K HN 0.304 nan 8.250 nan 0.000 0.451 168 c N -0.199 118.283 118.600 -0.197 0.000 2.906 168 c HA 0.299 4.870 4.570 0.001 0.000 0.274 168 c C 1.969 175.719 174.090 -0.566 0.000 1.257 168 c CA -0.269 55.763 56.329 -0.494 0.000 1.695 168 c CB -0.408 41.551 42.510 -0.918 0.000 1.958 168 c HN 0.362 nan 8.230 nan 0.000 0.619 169 A N 0.471 123.187 122.820 -0.172 0.000 2.308 169 A HA 0.134 4.455 4.320 0.001 0.000 0.217 169 A C 1.927 179.561 177.584 0.084 0.000 1.216 169 A CA 0.286 52.397 52.037 0.123 0.000 0.864 169 A CB -0.185 19.016 19.000 0.334 0.000 0.902 169 A HN 0.470 nan 8.150 nan 0.000 0.499 170 R N 0.160 120.658 120.500 -0.003 0.000 2.092 170 R HA 0.056 4.397 4.340 0.001 0.000 0.231 170 R C 2.239 178.497 176.300 -0.070 0.000 1.119 170 R CA 1.535 57.623 56.100 -0.019 0.000 0.970 170 R CB -0.504 29.777 30.300 -0.031 0.000 0.864 170 R HN 0.438 nan 8.270 nan 0.000 0.440 171 A N -0.520 122.232 122.820 -0.114 0.000 1.898 171 A HA -0.015 4.306 4.320 0.001 0.000 0.214 171 A C 0.212 177.429 177.584 -0.611 0.000 1.183 171 A CA 0.875 52.704 52.037 -0.346 0.000 0.622 171 A CB -0.020 18.788 19.000 -0.320 0.000 0.824 171 A HN 0.328 nan 8.150 nan 0.000 0.444 172 Y N -1.320 119.048 120.300 0.113 0.000 2.662 172 Y HA 0.325 4.876 4.550 0.001 0.000 0.358 172 Y C -2.108 173.911 175.900 0.198 0.000 1.041 172 Y CA -1.952 56.241 58.100 0.156 0.000 1.184 172 Y CB 1.118 39.701 38.460 0.205 0.000 1.114 172 Y HN 0.184 nan 8.280 nan 0.000 0.650 173 P HA -0.201 nan 4.420 nan 0.000 0.222 173 P C 1.364 178.786 177.300 0.203 0.000 1.147 173 P CA 1.398 64.628 63.100 0.216 0.000 0.790 173 P CB 0.376 32.148 31.700 0.120 0.000 0.780 174 E N 0.942 121.255 120.200 0.188 0.000 2.338 174 E HA -0.172 4.178 4.350 0.001 0.000 0.197 174 E C 1.268 177.945 176.600 0.129 0.000 1.007 174 E CA 1.077 57.559 56.400 0.136 0.000 0.849 174 E CB -0.597 29.175 29.700 0.121 0.000 0.774 174 E HN 0.282 nan 8.360 nan 0.000 0.506 175 K N 0.166 120.687 120.400 0.200 0.000 2.418 175 K HA 0.151 4.472 4.320 0.001 0.000 0.195 175 K C 0.974 177.444 176.600 -0.217 0.000 1.035 175 K CA -0.111 56.248 56.287 0.119 0.000 1.003 175 K CB 0.012 32.710 32.500 0.330 0.000 0.793 175 K HN 0.140 nan 8.250 nan 0.000 0.494 176 M N 2.555 122.059 119.600 -0.161 0.000 2.350 176 M HA -0.022 4.458 4.480 0.001 0.000 0.338 176 M C -0.208 175.966 176.300 -0.211 0.000 1.559 176 M CA 0.507 55.569 55.300 -0.397 0.000 1.217 176 M CB 0.176 32.788 32.600 0.019 0.000 1.808 176 M HN 0.041 nan 8.290 nan 0.000 0.458 177 T N 0.446 114.846 114.554 -0.257 0.000 2.831 177 T HA 0.429 4.780 4.350 0.001 0.000 0.287 177 T C 0.487 175.120 174.700 -0.111 0.000 1.070 177 T CA -0.894 61.159 62.100 -0.078 0.000 1.010 177 T CB 1.134 70.042 68.868 0.067 0.000 1.264 177 T HN 0.552 nan 8.240 nan 0.000 0.532 178 E N -0.166 119.951 120.200 -0.138 0.000 2.516 178 E HA 0.118 4.469 4.350 0.001 0.000 0.199 178 E C 0.075 176.371 176.600 -0.507 0.000 1.069 178 E CA 0.472 56.664 56.400 -0.348 0.000 0.876 178 E CB -0.327 29.074 29.700 -0.497 0.000 0.843 178 E HN 0.673 nan 8.360 nan 0.000 0.530 179 F N -0.104 119.753 119.950 -0.155 0.000 2.668 179 F HA 0.098 4.626 4.527 0.001 0.000 0.301 179 F C 0.646 176.404 175.800 -0.071 0.000 1.106 179 F CA -0.545 57.361 58.000 -0.156 0.000 1.289 179 F CB 0.739 39.589 39.000 -0.251 0.000 1.006 179 F HN -0.256 nan 8.300 nan 0.000 0.535 180 V N -1.557 118.377 119.914 0.034 0.000 3.102 180 V HA 0.731 4.852 4.120 0.001 0.000 0.312 180 V C -0.810 175.357 176.094 0.122 0.000 1.135 180 V CA -1.225 61.114 62.300 0.065 0.000 1.022 180 V CB 2.546 34.286 31.823 -0.137 0.000 1.056 180 V HN 0.009 nan 8.190 nan 0.000 0.436 181 L N 1.611 123.009 121.223 0.291 0.000 2.323 181 L HA 0.738 5.079 4.340 0.001 0.000 0.265 181 L C -0.789 176.382 176.870 0.502 0.000 1.012 181 L CA -0.508 54.523 54.840 0.319 0.000 0.820 181 L CB 2.185 44.374 42.059 0.216 0.000 1.334 181 L HN 0.951 nan 8.230 nan 0.000 0.427 182 c N 2.105 120.929 118.600 0.373 0.000 2.322 182 c HA 0.899 5.470 4.570 0.001 0.000 0.324 182 c C -0.004 174.207 174.090 0.202 0.000 1.249 182 c CA -0.289 56.214 56.329 0.290 0.000 1.453 182 c CB -0.193 42.437 42.510 0.200 0.000 2.145 182 c HN 0.834 nan 8.230 nan 0.000 0.466 183 A N 5.511 128.484 122.820 0.255 0.000 2.469 183 A HA 0.801 5.122 4.320 0.001 0.000 0.299 183 A C 0.527 178.175 177.584 0.106 0.000 1.098 183 A CA -0.764 51.347 52.037 0.124 0.000 0.737 183 A CB 1.127 20.137 19.000 0.015 0.000 1.312 183 A HN 0.946 nan 8.150 nan 0.000 0.414 184 R N 0.021 120.534 120.500 0.023 0.000 2.189 184 R HA 0.478 4.819 4.340 0.001 0.000 0.203 184 R C 0.447 176.766 176.300 0.030 0.000 1.012 184 R CA 1.138 57.252 56.100 0.023 0.000 1.015 184 R CB -0.162 30.154 30.300 0.027 0.000 0.938 184 R HN 0.787 nan 8.270 nan 0.000 0.472 185 D N -0.175 120.251 120.400 0.045 0.000 2.946 185 D HA 0.276 4.917 4.640 0.001 0.000 0.337 185 D C -0.515 175.817 176.300 0.054 0.000 1.332 185 D CA -0.051 53.974 54.000 0.041 0.000 0.935 185 D CB 0.000 40.822 40.800 0.037 0.000 1.440 185 D HN 0.060 nan 8.370 nan 0.000 0.540 186 D N -0.610 119.815 120.400 0.041 0.000 2.338 186 D HA 0.287 4.928 4.640 0.001 0.000 0.239 186 D C 1.692 178.019 176.300 0.045 0.000 1.095 186 D CA 1.550 55.573 54.000 0.038 0.000 0.888 186 D CB -0.813 nan 40.800 nan 0.000 0.899 186 D HN 0.672 nan 8.370 nan 0.000 0.525 187 S N -1.472 114.267 115.700 0.065 0.000 2.522 187 S HA 0.339 4.810 4.470 0.001 0.000 0.227 187 S C 1.402 176.060 174.600 0.097 0.000 0.986 187 S CA 0.226 58.469 58.200 0.071 0.000 0.929 187 S CB 0.460 63.705 63.200 0.075 0.000 0.769 187 S HN 0.676 nan 8.310 nan 0.000 0.529 188 G N 0.987 109.878 108.800 0.153 0.000 2.461 188 G HA2 0.582 4.543 3.960 0.001 0.000 0.323 188 G HA3 0.582 4.543 3.960 0.001 0.000 0.323 188 G C -0.798 174.145 174.900 0.071 0.000 1.229 188 G CA -0.541 44.717 45.100 0.263 0.000 0.941 188 G HN 0.447 nan 8.290 nan 0.000 0.477 189 S N 0.585 116.197 115.700 -0.147 0.000 2.588 189 S HA 0.730 5.201 4.470 0.001 0.000 0.275 189 S C -1.079 173.126 174.600 -0.658 0.000 1.130 189 S CA -0.769 57.073 58.200 -0.597 0.000 0.855 189 S CB 1.976 64.963 63.200 -0.355 0.000 1.116 189 S HN 0.664 nan 8.310 nan 0.000 0.472 190 I N 0.700 120.731 120.570 -0.897 0.000 2.525 190 I HA 0.682 4.852 4.170 0.001 0.000 0.301 190 I C -0.786 175.107 176.117 -0.373 0.000 0.992 190 I CA -0.113 60.862 61.300 -0.542 0.000 1.162 190 I CB 1.231 38.852 38.000 -0.631 0.000 1.332 190 I HN 1.000 nan 8.210 nan 0.000 0.458 191 c N 5.643 124.185 118.600 -0.097 0.000 2.719 191 c HA 0.321 4.892 4.570 0.001 0.000 0.327 191 c C 1.360 175.586 174.090 0.227 0.000 1.238 191 c CA -0.728 55.635 56.329 0.057 0.000 1.727 191 c CB 1.445 43.971 42.510 0.028 0.000 2.256 191 c HN 0.897 nan 8.230 nan 0.000 0.489 192 L N 2.600 123.986 121.223 0.270 0.000 2.051 192 L HA -0.046 4.295 4.340 0.001 0.000 0.214 192 L C 2.160 179.176 176.870 0.243 0.000 1.076 192 L CA 2.800 57.774 54.840 0.224 0.000 0.758 192 L CB -1.151 40.933 42.059 0.041 0.000 0.890 192 L HN 0.930 nan 8.230 nan 0.000 0.433 193 G N -1.634 107.313 108.800 0.245 0.000 2.559 193 G HA2 -0.189 3.772 3.960 0.001 0.000 0.216 193 G HA3 -0.189 3.772 3.960 0.001 0.000 0.216 193 G C 1.143 176.306 174.900 0.439 0.000 1.126 193 G CA 0.629 45.969 45.100 0.400 0.000 0.778 193 G HN 0.484 nan 8.290 nan 0.000 0.543 194 D N 0.689 121.272 120.400 0.304 0.000 2.348 194 D HA 0.015 4.656 4.640 0.001 0.000 0.216 194 D C 1.230 177.699 176.300 0.282 0.000 0.970 194 D CA 0.224 54.389 54.000 0.276 0.000 0.889 194 D CB 0.038 40.954 40.800 0.192 0.000 0.912 194 D HN 0.093 nan 8.370 nan 0.000 0.524 195 S N -0.551 115.319 115.700 0.283 0.000 2.573 195 S HA 0.248 4.719 4.470 0.001 0.000 0.297 195 S C 1.554 176.273 174.600 0.198 0.000 1.280 195 S CA 0.843 59.192 58.200 0.248 0.000 1.061 195 S CB 0.840 64.192 63.200 0.254 0.000 0.812 195 S HN 0.488 nan 8.310 nan 0.000 0.500 196 G N 2.189 111.102 108.800 0.189 0.000 2.175 196 G HA2 -0.172 3.789 3.960 0.001 0.000 0.244 196 G HA3 -0.172 3.789 3.960 0.001 0.000 0.244 196 G C 0.333 175.378 174.900 0.241 0.000 0.982 196 G CA -0.192 45.020 45.100 0.187 0.000 0.641 196 G HN 1.141 nan 8.290 nan 0.000 0.527 197 G N 0.432 109.396 108.800 0.273 0.000 2.403 197 G HA2 0.679 4.639 3.960 0.001 0.000 0.259 197 G HA3 0.679 4.639 3.960 0.001 0.000 0.259 197 G C 0.534 175.609 174.900 0.292 0.000 1.244 197 G CA 0.785 46.047 45.100 0.270 0.000 0.849 197 G HN 1.544 nan 8.290 nan 0.000 0.532 198 A N 1.518 124.472 122.820 0.223 0.000 2.462 198 A HA 0.466 4.787 4.320 0.001 0.000 0.243 198 A C -0.078 177.608 177.584 0.169 0.000 1.076 198 A CA -0.266 51.857 52.037 0.144 0.000 0.773 198 A CB 0.696 19.513 19.000 -0.304 0.000 1.010 198 A HN 0.950 nan 8.150 nan 0.000 0.493 199 L N 3.763 125.075 121.223 0.149 0.000 2.265 199 L HA 0.602 4.943 4.340 0.001 0.000 0.289 199 L C -0.759 176.122 176.870 0.018 0.000 1.033 199 L CA 0.050 54.836 54.840 -0.091 0.000 0.814 199 L CB 0.558 42.317 42.059 -0.500 0.000 1.203 199 L HN 0.560 nan 8.230 nan 0.000 0.423 200 I N 5.445 126.026 120.570 0.019 0.000 2.382 200 I HA 0.306 4.477 4.170 0.001 0.000 0.286 200 I C -0.764 175.373 176.117 0.033 0.000 1.002 200 I CA -0.472 60.858 61.300 0.050 0.000 1.135 200 I CB 1.505 39.539 38.000 0.058 0.000 1.288 200 I HN 0.617 nan 8.210 nan 0.000 0.448 201 C N 6.106 125.406 119.300 0.000 0.000 2.319 201 C HA 0.410 4.871 4.460 0.001 0.000 0.323 201 C C 0.645 175.637 174.990 0.003 0.000 1.277 201 C CA -0.281 58.718 59.018 -0.032 0.000 1.517 201 C CB 0.093 27.796 27.740 -0.061 0.000 2.206 201 C HN 0.968 nan 8.230 nan 0.000 0.486 202 D N 3.760 124.171 120.400 0.018 0.000 2.701 202 D HA -0.024 4.617 4.640 0.001 0.000 0.235 202 D C 0.510 176.840 176.300 0.048 0.000 1.155 202 D CA 2.930 56.952 54.000 0.035 0.000 0.649 202 D CB -1.068 39.739 40.800 0.012 0.000 1.050 202 D HN 2.049 nan 8.370 nan 0.000 0.425 209 F N 5.028 124.885 119.950 -0.155 0.000 2.538 209 F HA 0.284 4.813 4.527 0.002 0.000 0.382 209 F C 1.102 176.845 175.800 -0.094 0.000 1.069 209 F CA 0.442 58.343 58.000 -0.164 0.000 1.138 209 F CB 0.662 39.538 39.000 -0.208 0.000 1.068 209 F HN 0.637 nan 8.300 nan 0.000 0.556 210 Q N 4.072 123.882 119.800 0.017 0.000 2.288 210 Q HA 0.294 4.635 4.340 0.001 0.000 0.256 210 Q C 0.708 176.630 176.000 -0.131 0.000 0.835 210 Q CA 0.513 56.239 55.803 -0.128 0.000 0.958 210 Q CB 1.392 30.090 28.738 -0.068 0.000 1.125 210 Q HN 0.732 nan 8.270 nan 0.000 0.513 211 G N 0.538 109.323 108.800 -0.025 0.000 2.672 211 G HA2 0.703 4.664 3.960 0.001 0.000 0.292 211 G HA3 0.703 4.664 3.960 0.001 0.000 0.292 211 G C -1.759 173.305 174.900 0.274 0.000 1.375 211 G CA -0.427 44.718 45.100 0.076 0.000 0.890 211 G HN 0.047 nan 8.290 nan 0.000 0.476 212 I N 0.274 121.061 120.570 0.361 0.000 2.656 212 I HA 0.413 4.584 4.170 0.001 0.000 0.292 212 I C -0.104 176.304 176.117 0.486 0.000 1.144 212 I CA -0.549 61.012 61.300 0.436 0.000 1.038 212 I CB 2.232 40.459 38.000 0.378 0.000 1.244 212 I HN 0.501 nan 8.210 nan 0.000 0.420 213 T N 4.878 119.741 114.554 0.514 0.000 2.902 213 T HA 0.164 4.515 4.350 0.001 0.000 0.301 213 T C -0.180 174.689 174.700 0.282 0.000 1.012 213 T CA 0.039 62.377 62.100 0.397 0.000 1.151 213 T CB 0.286 69.364 68.868 0.350 0.000 0.946 213 T HN 0.555 nan 8.240 nan 0.000 0.542 214 S N 3.629 119.488 115.700 0.264 0.000 2.496 214 S HA 0.285 4.756 4.470 0.001 0.000 0.221 214 S C -1.398 173.445 174.600 0.406 0.000 1.260 214 S CA -0.888 57.505 58.200 0.321 0.000 1.181 214 S CB 0.486 63.831 63.200 0.242 0.000 1.136 214 S HN 0.755 nan 8.310 nan 0.000 0.467 215 W N 2.482 123.894 121.300 0.186 0.000 2.647 215 W HA 0.508 5.169 4.660 0.001 0.000 0.328 215 W C -0.071 176.382 176.519 -0.110 0.000 1.018 215 W CA -0.793 56.558 57.345 0.010 0.000 1.245 215 W CB 1.744 31.174 29.460 -0.050 0.000 1.356 215 W HN 0.705 nan 8.180 nan 0.000 0.443 216 G N 3.843 112.090 108.800 -0.923 0.000 3.192 216 G HA2 -0.034 3.927 3.960 0.001 0.000 0.239 216 G HA3 -0.034 3.927 3.960 0.001 0.000 0.239 216 G C -0.778 173.678 174.900 -0.741 0.000 1.084 216 G CA -0.011 44.465 45.100 -1.040 0.000 0.784 216 G HN 0.435 nan 8.290 nan 0.000 0.540 217 Y N 2.167 121.745 120.300 -1.204 0.000 2.316 217 Y HA 0.367 4.918 4.550 0.002 0.000 0.324 217 Y C 1.768 177.437 175.900 -0.385 0.000 1.267 217 Y CA -0.883 56.759 58.100 -0.762 0.000 1.311 217 Y CB 1.805 39.758 38.460 -0.846 0.000 1.267 217 Y HN 0.050 nan 8.280 nan 0.000 0.516 218 S N 0.668 115.885 115.700 -0.804 0.000 2.461 218 S HA -0.020 4.451 4.470 0.001 0.000 0.228 218 S C 0.471 174.688 174.600 -0.639 0.000 1.005 218 S CA 0.394 58.139 58.200 -0.758 0.000 0.942 218 S CB -0.283 62.426 63.200 -0.818 0.000 0.776 218 S HN 0.708 nan 8.310 nan 0.000 0.514 219 E N 0.472 120.217 120.200 -0.759 0.000 2.249 219 E HA 0.356 4.707 4.350 0.001 0.000 0.280 219 E C -0.748 175.952 176.600 0.168 0.000 1.016 219 E CA -0.875 55.396 56.400 -0.215 0.000 0.830 219 E CB 0.888 30.546 29.700 -0.069 0.000 1.081 219 E HN 0.354 nan 8.360 nan 0.000 0.395 220 c N 2.955 121.588 118.600 0.055 0.000 2.700 220 c HA 0.488 5.059 4.570 0.001 0.000 0.397 220 c C 0.440 174.401 174.090 -0.214 0.000 1.301 220 c CA -0.499 55.799 56.329 -0.051 0.000 2.219 220 c CB -0.018 42.416 42.510 -0.126 0.000 2.699 220 c HN 0.718 nan 8.230 nan 0.000 0.669 221 A N 1.732 124.138 122.820 -0.690 0.000 2.318 221 A HA 0.488 4.809 4.320 0.001 0.000 0.317 221 A C -0.328 176.825 177.584 -0.717 0.000 1.159 221 A CA -0.244 51.272 52.037 -0.869 0.000 0.799 221 A CB 0.408 18.272 19.000 -1.894 0.000 1.194 221 A HN 0.897 nan 8.150 nan 0.000 0.479 222 D N 2.017 122.157 120.400 -0.434 0.000 2.458 222 D HA 0.061 4.702 4.640 0.001 0.000 0.243 222 D C -0.026 176.065 176.300 -0.349 0.000 1.146 222 D CA 0.046 53.847 54.000 -0.332 0.000 0.877 222 D CB 0.178 40.894 40.800 -0.140 0.000 1.176 222 D HN 0.382 nan 8.370 nan 0.000 0.461 223 F N 2.512 122.366 119.950 -0.160 0.000 2.653 223 F HA -0.088 4.439 4.527 0.001 0.000 0.299 223 F C 1.557 177.293 175.800 -0.106 0.000 1.362 223 F CA 0.061 57.986 58.000 -0.125 0.000 1.460 223 F CB -0.751 38.234 39.000 -0.026 0.000 1.108 223 F HN 0.345 nan 8.300 nan 0.000 0.545 224 D N 0.199 120.550 120.400 -0.082 0.000 6.856 224 D HA -0.294 4.347 4.640 0.001 0.000 0.175 224 D C -0.245 176.001 176.300 -0.090 0.000 2.045 224 D CA 1.297 55.248 54.000 -0.083 0.000 0.868 224 D CB -0.743 40.030 40.800 -0.045 0.000 0.688 224 D HN 0.460 nan 8.370 nan 0.000 0.683 225 N N -1.646 116.953 118.700 -0.169 0.000 2.331 225 N HA 0.341 5.082 4.740 0.001 0.000 0.280 225 N C -1.066 174.309 175.510 -0.225 0.000 1.155 225 N CA -0.666 52.303 53.050 -0.135 0.000 0.822 225 N CB 1.046 39.404 38.487 -0.216 0.000 1.619 225 N HN -0.223 nan 8.380 nan 0.000 0.476 226 F N 1.103 121.119 119.950 0.110 0.000 2.444 226 F HA 0.205 4.733 4.527 0.001 0.000 0.360 226 F C 1.444 177.287 175.800 0.073 0.000 1.106 226 F CA -0.556 57.510 58.000 0.110 0.000 1.170 226 F CB 0.626 39.717 39.000 0.151 0.000 1.113 226 F HN 0.391 nan 8.300 nan 0.000 0.521 227 V N 0.017 119.974 119.914 0.072 0.000 3.398 227 V HA 0.412 4.533 4.120 0.001 0.000 0.298 227 V C -0.317 175.622 176.094 -0.258 0.000 1.496 227 V CA -0.146 62.065 62.300 -0.148 0.000 1.044 227 V CB -0.750 30.744 31.823 -0.548 0.000 0.880 227 V HN 0.391 nan 8.190 nan 0.000 0.443 228 F N 1.180 121.303 119.950 0.288 0.000 2.449 228 F HA 0.666 5.193 4.527 0.001 0.000 0.342 228 F C 0.644 176.574 175.800 0.218 0.000 1.127 228 F CA -0.737 57.409 58.000 0.242 0.000 0.975 228 F CB 1.976 41.105 39.000 0.215 0.000 1.146 228 F HN -0.208 nan 8.300 nan 0.000 0.444 229 T N 3.394 118.168 114.554 0.367 0.000 2.851 229 T HA 0.084 4.434 4.350 0.001 0.000 0.298 229 T C -0.008 174.845 174.700 0.256 0.000 0.977 229 T CA -0.509 61.755 62.100 0.273 0.000 1.126 229 T CB 0.638 69.627 68.868 0.203 0.000 0.916 229 T HN 0.439 nan 8.240 nan 0.000 0.529 230 K N 3.066 123.602 120.400 0.227 0.000 2.322 230 K HA 0.239 4.559 4.320 0.001 0.000 0.283 230 K C 0.844 177.532 176.600 0.146 0.000 1.042 230 K CA -0.447 55.918 56.287 0.131 0.000 0.958 230 K CB 0.573 33.106 32.500 0.055 0.000 0.984 230 K HN 0.323 nan 8.250 nan 0.000 0.473 231 V N 5.212 125.120 119.914 -0.009 0.000 2.488 231 V HA -0.204 3.917 4.120 0.001 0.000 0.246 231 V C 2.162 178.238 176.094 -0.030 0.000 1.046 231 V CA 1.347 63.598 62.300 -0.081 0.000 1.053 231 V CB -0.459 31.053 31.823 -0.518 0.000 0.679 231 V HN 0.900 nan 8.190 nan 0.000 0.458 232 M N 1.585 121.136 119.600 -0.082 0.000 2.082 232 M HA -0.111 4.369 4.480 0.001 0.000 0.258 232 M C -0.376 175.884 176.300 -0.067 0.000 1.069 232 M CA 2.358 57.610 55.300 -0.081 0.000 1.102 232 M CB -1.439 31.104 32.600 -0.095 0.000 1.336 232 M HN 0.240 nan 8.290 nan 0.000 0.404 233 P HA -0.115 nan 4.420 nan 0.000 0.234 233 P C 0.407 177.651 177.300 -0.094 0.000 1.167 233 P CA 1.347 64.329 63.100 -0.196 0.000 0.763 233 P CB -0.423 30.973 31.700 -0.506 0.000 0.835 234 H N -0.978 118.177 119.070 0.143 0.000 2.586 234 H HA 0.189 4.745 4.556 0.002 0.000 0.273 234 H C 1.889 177.324 175.328 0.178 0.000 0.997 234 H CA 0.111 56.291 56.048 0.221 0.000 1.177 234 H CB 0.429 30.333 29.762 0.236 0.000 1.471 234 H HN 0.166 nan 8.280 nan 0.000 0.538 235 K N 1.981 122.473 120.400 0.154 0.000 2.044 235 K HA -0.184 4.137 4.320 0.001 0.000 0.210 235 K C 2.220 178.852 176.600 0.053 0.000 1.049 235 K CA 1.570 57.894 56.287 0.061 0.000 0.927 235 K CB 0.261 32.763 32.500 0.003 0.000 0.713 235 K HN 0.069 nan 8.250 nan 0.000 0.443 236 K N -0.549 119.901 120.400 0.084 0.000 2.009 236 K HA -0.219 4.102 4.320 0.001 0.000 0.210 236 K C 2.050 178.698 176.600 0.080 0.000 1.049 236 K CA 1.843 58.168 56.287 0.062 0.000 0.929 236 K CB -0.396 32.152 32.500 0.079 0.000 0.714 236 K HN 0.385 nan 8.250 nan 0.000 0.440 237 W N 1.517 122.819 121.300 0.005 0.000 2.358 237 W HA -0.136 4.525 4.660 0.001 0.000 0.303 237 W C 1.512 177.978 176.519 -0.087 0.000 1.208 237 W CA 1.488 58.826 57.345 -0.011 0.000 1.274 237 W CB -0.240 29.260 29.460 0.067 0.000 1.138 237 W HN 0.041 nan 8.180 nan 0.000 0.515 238 I N 0.966 121.427 120.570 -0.182 0.000 2.142 238 I HA -0.360 3.811 4.170 0.001 0.000 0.240 238 I C 2.483 178.264 176.117 -0.561 0.000 1.078 238 I CA 1.884 62.876 61.300 -0.513 0.000 1.343 238 I CB -0.660 37.234 38.000 -0.176 0.000 1.046 238 I HN -0.078 nan 8.210 nan 0.000 0.405 239 K N 0.447 120.651 120.400 -0.328 0.000 2.057 239 K HA -0.183 4.137 4.320 0.001 0.000 0.207 239 K C 2.032 178.414 176.600 -0.363 0.000 1.049 239 K CA 1.419 57.522 56.287 -0.308 0.000 0.931 239 K CB -0.148 32.251 32.500 -0.168 0.000 0.714 239 K HN 0.383 nan 8.250 nan 0.000 0.440 240 E N -0.032 119.973 120.200 -0.325 0.000 2.107 240 E HA -0.104 4.246 4.350 0.001 0.000 0.191 240 E C 1.918 178.253 176.600 -0.441 0.000 0.982 240 E CA 1.152 57.377 56.400 -0.292 0.000 0.809 240 E CB 0.059 29.658 29.700 -0.168 0.000 0.756 240 E HN 0.249 nan 8.360 nan 0.000 0.459 241 T N 1.387 115.523 114.554 -0.695 0.000 2.777 241 T HA -0.108 4.243 4.350 0.001 0.000 0.266 241 T C 1.969 176.038 174.700 -1.053 0.000 1.040 241 T CA 0.813 62.366 62.100 -0.911 0.000 1.141 241 T CB -0.129 67.953 68.868 -1.310 0.000 0.868 241 T HN 0.104 nan 8.240 nan 0.000 0.444 242 I N 0.931 120.786 120.570 -1.192 0.000 2.179 242 I HA -0.143 4.028 4.170 0.001 0.000 0.242 242 I C 2.888 178.627 176.117 -0.630 0.000 1.088 242 I CA 1.202 61.711 61.300 -1.318 0.000 1.357 242 I CB -0.347 36.899 38.000 -1.257 0.000 1.051 242 I HN 0.208 nan 8.210 nan 0.000 0.409 243 E N 1.840 121.770 120.200 -0.450 0.000 2.085 243 E HA -0.279 4.072 4.350 0.001 0.000 0.194 243 E C 2.294 178.785 176.600 -0.181 0.000 0.994 243 E CA 2.268 58.520 56.400 -0.247 0.000 0.801 243 E CB 0.057 29.641 29.700 -0.193 0.000 0.743 243 E HN 0.470 nan 8.360 nan 0.000 0.453 244 K N 0.741 121.009 120.400 -0.219 0.000 2.296 244 K HA 0.029 4.350 4.320 0.001 0.000 0.200 244 K C 1.496 178.051 176.600 -0.076 0.000 1.048 244 K CA 1.145 57.352 56.287 -0.132 0.000 0.966 244 K CB -0.311 32.109 32.500 -0.133 0.000 0.754 244 K HN 0.148 nan 8.250 nan 0.000 0.466 245 N N -0.248 118.401 118.700 -0.086 0.000 2.159 245 N HA 0.098 4.839 4.740 0.001 0.000 0.217 245 N C -0.284 175.369 175.510 0.238 0.000 1.223 245 N CA -0.047 53.051 53.050 0.080 0.000 0.896 245 N CB 0.914 39.404 38.487 0.005 0.000 1.064 245 N HN 0.232 nan 8.380 nan 0.000 0.518 246 S N 0.000 115.822 115.700 0.203 0.000 2.498 246 S HA 0.000 4.471 4.470 0.001 0.000 0.327 246 S CA 0.000 58.333 58.200 0.222 0.000 1.107 246 S CB 0.000 63.306 63.200 0.176 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517