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 1w4r_1_D DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.277 176.300 -0.038 0.000 0.893 18 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 18 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 19 G N 1.884 110.655 108.800 -0.049 0.000 2.476 19 G HA2 0.454 4.414 3.960 0.000 0.000 0.269 19 G HA3 0.454 4.414 3.960 0.000 0.000 0.269 19 G C -0.468 174.393 174.900 -0.065 0.000 1.195 19 G CA 0.095 45.151 45.100 -0.073 0.000 0.843 19 G HN 0.419 nan 8.290 nan 0.000 0.545 20 Q N -0.669 119.082 119.800 -0.080 0.000 2.687 20 Q HA 0.586 4.926 4.340 0.000 0.000 0.295 20 Q C -1.764 174.199 176.000 -0.062 0.000 0.920 20 Q CA -0.973 54.795 55.803 -0.058 0.000 0.766 20 Q CB 1.440 30.154 28.738 -0.042 0.000 1.467 20 Q HN 0.431 nan 8.270 nan 0.000 0.415 21 I N 1.336 121.882 120.570 -0.040 0.000 2.436 21 I HA 0.353 4.524 4.170 0.000 0.000 0.289 21 I C -0.886 175.221 176.117 -0.017 0.000 1.010 21 I CA -0.699 60.583 61.300 -0.030 0.000 1.098 21 I CB 2.116 40.103 38.000 -0.021 0.000 1.266 21 I HN 0.540 nan 8.210 nan 0.000 0.434 22 Q N 5.235 125.028 119.800 -0.011 0.000 2.337 22 Q HA 0.697 5.038 4.340 0.000 0.000 0.266 22 Q C -1.278 174.720 176.000 -0.003 0.000 1.023 22 Q CA -0.908 54.895 55.803 -0.000 0.000 0.829 22 Q CB 3.409 32.156 28.738 0.015 0.000 1.306 22 Q HN 0.383 nan 8.270 nan 0.000 0.449 23 V N 3.474 123.384 119.914 -0.005 0.000 2.487 23 V HA 0.473 4.593 4.120 0.000 0.000 0.298 23 V C -0.568 175.518 176.094 -0.014 0.000 1.028 23 V CA -0.620 61.673 62.300 -0.012 0.000 0.860 23 V CB 1.568 33.383 31.823 -0.015 0.000 0.991 23 V HN 0.668 nan 8.190 nan 0.000 0.427 24 I N 6.107 126.666 120.570 -0.020 0.000 2.371 24 I HA 0.423 4.593 4.170 0.000 0.000 0.282 24 I C -0.267 175.826 176.117 -0.040 0.000 1.031 24 I CA -0.035 61.251 61.300 -0.024 0.000 1.180 24 I CB 0.966 38.956 38.000 -0.017 0.000 1.336 24 I HN 0.377 nan 8.210 nan 0.000 0.467 25 L N 5.210 126.408 121.223 -0.042 0.000 2.400 25 L HA 0.965 5.305 4.340 0.000 0.000 0.264 25 L C 0.606 177.441 176.870 -0.059 0.000 1.061 25 L CA -0.603 54.205 54.840 -0.054 0.000 0.799 25 L CB 1.651 43.683 42.059 -0.045 0.000 1.240 25 L HN 0.728 nan 8.230 nan 0.000 0.461 26 G N 0.040 108.798 108.800 -0.070 0.000 2.339 26 G HA2 0.235 4.196 3.960 0.000 0.000 0.302 26 G HA3 0.235 4.196 3.960 0.000 0.000 0.302 26 G C -3.280 171.568 174.900 -0.087 0.000 1.425 26 G CA -0.714 44.339 45.100 -0.077 0.000 0.899 26 G HN 0.315 nan 8.290 nan 0.000 0.619 27 P HA 0.407 nan 4.420 nan 0.000 0.279 27 P C 0.366 177.582 177.300 -0.139 0.000 1.282 27 P CA -0.510 62.542 63.100 -0.081 0.000 0.788 27 P CB 0.640 32.308 31.700 -0.053 0.000 1.139 28 M N -0.790 118.666 119.600 -0.239 0.000 2.240 28 M HA 0.079 4.560 4.480 0.000 0.000 0.317 28 M C 0.164 176.228 176.300 -0.394 0.000 1.087 28 M CA 0.758 55.723 55.300 -0.559 0.000 1.176 28 M CB -0.734 31.224 32.600 -1.069 0.000 1.439 28 M HN 0.317 nan 8.290 nan 0.000 0.452 29 F N -1.338 118.619 119.950 0.011 0.000 2.884 29 F HA -0.264 4.263 4.527 0.000 0.000 0.294 29 F C 1.455 177.259 175.800 0.006 0.000 0.723 29 F CA 0.825 58.836 58.000 0.019 0.000 1.294 29 F CB -2.805 36.215 39.000 0.032 0.000 1.551 29 F HN 0.695 nan 8.300 nan 0.000 0.363 30 S N -0.896 114.847 115.700 0.072 0.000 2.556 30 S HA 0.513 4.983 4.470 0.000 0.000 0.216 30 S C 1.634 176.252 174.600 0.030 0.000 0.970 30 S CA 0.552 58.778 58.200 0.043 0.000 0.912 30 S CB 0.755 63.952 63.200 -0.006 0.000 0.790 30 S HN 1.847 nan 8.310 nan 0.000 0.504 31 G N 2.030 110.851 108.800 0.035 0.000 2.182 31 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 31 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 31 G C 0.618 175.522 174.900 0.008 0.000 1.042 31 G CA 0.444 45.562 45.100 0.029 0.000 0.775 31 G HN 0.530 nan 8.290 nan 0.000 0.501 32 K N 0.126 120.520 120.400 -0.011 0.000 2.063 32 K HA -0.073 4.247 4.320 0.000 0.000 0.208 32 K C 2.648 179.245 176.600 -0.006 0.000 1.048 32 K CA 1.675 57.950 56.287 -0.019 0.000 0.928 32 K CB -0.236 32.237 32.500 -0.045 0.000 0.713 32 K HN 0.365 nan 8.250 nan 0.000 0.442 33 S N 0.530 116.229 115.700 -0.001 0.000 2.382 33 S HA -0.117 4.353 4.470 0.000 0.000 0.228 33 S C 2.016 176.629 174.600 0.021 0.000 1.027 33 S CA 1.636 59.845 58.200 0.014 0.000 0.991 33 S CB -0.314 62.898 63.200 0.021 0.000 0.823 33 S HN 0.349 nan 8.310 nan 0.000 0.469 34 T N 1.581 116.148 114.554 0.021 0.000 2.737 34 T HA -0.096 4.254 4.350 0.000 0.000 0.265 34 T C 1.881 176.592 174.700 0.019 0.000 1.038 34 T CA 1.541 63.654 62.100 0.023 0.000 1.144 34 T CB -0.329 68.554 68.868 0.025 0.000 0.866 34 T HN 0.404 nan 8.240 nan 0.000 0.434 35 E N 1.173 121.381 120.200 0.014 0.000 2.110 35 E HA -0.100 4.250 4.350 0.000 0.000 0.193 35 E C 2.001 178.611 176.600 0.018 0.000 0.988 35 E CA 0.716 57.123 56.400 0.012 0.000 0.804 35 E CB -0.594 29.110 29.700 0.005 0.000 0.745 35 E HN 0.357 nan 8.360 nan 0.000 0.458 36 L N -0.203 121.032 121.223 0.019 0.000 2.012 36 L HA -0.157 4.183 4.340 0.000 0.000 0.210 36 L C 2.073 178.966 176.870 0.039 0.000 1.073 36 L CA 1.940 56.797 54.840 0.028 0.000 0.748 36 L CB -0.474 41.599 42.059 0.022 0.000 0.891 36 L HN 0.211 nan 8.230 nan 0.000 0.431 37 M N -0.882 118.739 119.600 0.034 0.000 2.254 37 M HA -0.104 4.376 4.480 0.000 0.000 0.265 37 M C 2.400 178.722 176.300 0.038 0.000 1.066 37 M CA 1.264 56.588 55.300 0.039 0.000 1.123 37 M CB -1.228 31.393 32.600 0.034 0.000 1.388 37 M HN 0.363 nan 8.290 nan 0.000 0.425 38 R N 0.404 120.920 120.500 0.027 0.000 2.083 38 R HA -0.143 4.197 4.340 0.000 0.000 0.237 38 R C 2.282 178.590 176.300 0.014 0.000 1.137 38 R CA 1.613 57.722 56.100 0.015 0.000 0.951 38 R CB -0.007 30.296 30.300 0.005 0.000 0.851 38 R HN 0.309 nan 8.270 nan 0.000 0.434 39 R N -0.373 120.146 120.500 0.032 0.000 2.075 39 R HA -0.067 4.273 4.340 0.000 0.000 0.232 39 R C 2.312 178.698 176.300 0.144 0.000 1.126 39 R CA 1.409 57.542 56.100 0.054 0.000 0.963 39 R CB -0.243 30.110 30.300 0.090 0.000 0.858 39 R HN 0.121 nan 8.270 nan 0.000 0.435 40 V N 1.117 121.121 119.914 0.149 0.000 2.358 40 V HA -0.232 3.888 4.120 0.000 0.000 0.246 40 V C 2.285 178.486 176.094 0.178 0.000 1.047 40 V CA 1.689 64.107 62.300 0.197 0.000 1.035 40 V CB -0.462 31.425 31.823 0.107 0.000 0.658 40 V HN 0.302 nan 8.190 nan 0.000 0.452 41 R N -0.325 120.233 120.500 0.096 0.000 2.120 41 R HA -0.107 4.234 4.340 0.000 0.000 0.234 41 R C 2.499 178.825 176.300 0.043 0.000 1.123 41 R CA 1.122 57.263 56.100 0.070 0.000 0.975 41 R CB -0.335 29.990 30.300 0.040 0.000 0.866 41 R HN 0.487 nan 8.270 nan 0.000 0.446 42 R N -0.203 120.282 120.500 -0.025 0.000 2.091 42 R HA -0.138 4.202 4.340 0.000 0.000 0.238 42 R C 1.933 178.143 176.300 -0.150 0.000 1.136 42 R CA 1.649 57.663 56.100 -0.143 0.000 0.959 42 R CB -0.281 29.840 30.300 -0.299 0.000 0.856 42 R HN 0.165 nan 8.270 nan 0.000 0.437 43 F N 0.633 120.602 119.950 0.032 0.000 2.163 43 F HA -0.125 4.402 4.527 0.000 0.000 0.297 43 F C 2.806 178.722 175.800 0.194 0.000 1.094 43 F CA 1.037 59.090 58.000 0.088 0.000 1.290 43 F CB -0.479 38.454 39.000 -0.112 0.000 1.017 43 F HN 0.038 nan 8.300 nan 0.000 0.483 44 Q N 0.714 120.686 119.800 0.287 0.000 2.124 44 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 44 Q C 2.288 178.373 176.000 0.141 0.000 0.977 44 Q CA 1.577 57.499 55.803 0.198 0.000 0.850 44 Q CB -0.440 28.378 28.738 0.133 0.000 0.901 44 Q HN 0.540 nan 8.270 nan 0.000 0.429 45 I N 0.209 120.843 120.570 0.106 0.000 2.676 45 I HA -0.099 4.071 4.170 0.000 0.000 0.259 45 I C 1.562 177.718 176.117 0.066 0.000 1.194 45 I CA 0.876 62.214 61.300 0.064 0.000 1.473 45 I CB -0.001 38.019 38.000 0.033 0.000 1.096 45 I HN 0.142 nan 8.210 nan 0.000 0.443 46 A N -0.350 122.538 122.820 0.113 0.000 2.302 46 A HA 0.079 4.400 4.320 0.000 0.000 0.219 46 A C 0.940 178.546 177.584 0.038 0.000 1.243 46 A CA 0.021 52.118 52.037 0.100 0.000 0.856 46 A CB -0.105 19.007 19.000 0.188 0.000 0.893 46 A HN 0.568 nan 8.150 nan 0.000 0.491 47 Q N -2.745 117.093 119.800 0.063 0.000 2.466 47 Q HA -0.205 4.135 4.340 0.000 0.000 0.248 47 Q C -1.052 174.937 176.000 -0.018 0.000 0.791 47 Q CA 0.840 56.646 55.803 0.006 0.000 1.225 47 Q CB -2.726 25.981 28.738 -0.051 0.000 1.418 47 Q HN 0.744 nan 8.270 nan 0.000 0.662 48 Y N 1.125 121.475 120.300 0.082 0.000 2.411 48 Y HA 0.162 4.712 4.550 0.000 0.000 0.333 48 Y C 1.332 177.259 175.900 0.044 0.000 1.186 48 Y CA 0.224 58.366 58.100 0.069 0.000 1.381 48 Y CB 0.635 39.160 38.460 0.110 0.000 1.273 48 Y HN -0.265 nan 8.280 nan 0.000 0.546 49 K N 2.969 123.479 120.400 0.184 0.000 2.339 49 K HA 0.299 4.620 4.320 0.000 0.000 0.286 49 K C -0.879 175.773 176.600 0.087 0.000 1.050 49 K CA -0.038 56.312 56.287 0.104 0.000 0.956 49 K CB 0.554 33.092 32.500 0.064 0.000 0.990 49 K HN 0.639 nan 8.250 nan 0.000 0.475 50 C N 3.281 122.622 119.300 0.067 0.000 2.707 50 C HA 0.640 5.100 4.460 0.000 0.000 0.313 50 C C -0.630 174.378 174.990 0.030 0.000 1.209 50 C CA -1.063 57.978 59.018 0.040 0.000 1.635 50 C CB 1.192 28.970 27.740 0.063 0.000 2.206 50 C HN 0.750 nan 8.230 nan 0.000 0.485 51 L N 2.311 123.545 121.223 0.018 0.000 2.431 51 L HA 0.881 5.221 4.340 0.000 0.000 0.266 51 L C -1.119 175.760 176.870 0.016 0.000 0.978 51 L CA -0.159 54.693 54.840 0.020 0.000 0.822 51 L CB 1.791 43.864 42.059 0.024 0.000 1.310 51 L HN 0.524 nan 8.230 nan 0.000 0.409 52 V N 5.805 125.728 119.914 0.016 0.000 2.555 52 V HA 0.565 4.686 4.120 0.000 0.000 0.302 52 V C -0.136 175.960 176.094 0.004 0.000 1.038 52 V CA -0.396 61.912 62.300 0.012 0.000 0.887 52 V CB 1.778 33.615 31.823 0.025 0.000 0.991 52 V HN 0.659 nan 8.190 nan 0.000 0.434 53 I N 4.288 124.848 120.570 -0.017 0.000 2.404 53 I HA 0.534 4.704 4.170 0.000 0.000 0.293 53 I C -0.102 176.050 176.117 0.059 0.000 0.992 53 I CA -0.471 60.812 61.300 -0.028 0.000 1.149 53 I CB 1.762 39.652 38.000 -0.184 0.000 1.315 53 I HN 0.489 nan 8.210 nan 0.000 0.446 54 K N 4.018 124.498 120.400 0.134 0.000 2.328 54 K HA 0.397 4.718 4.320 0.000 0.000 0.246 54 K C -1.252 175.562 176.600 0.357 0.000 0.955 54 K CA -0.952 55.466 56.287 0.218 0.000 0.817 54 K CB 2.183 34.755 32.500 0.121 0.000 1.208 54 K HN 0.353 nan 8.250 nan 0.000 0.432 55 Y N 1.442 121.860 120.300 0.196 0.000 2.465 55 Y HA 0.117 4.667 4.550 0.000 0.000 0.331 55 Y C 0.879 176.741 175.900 -0.064 0.000 1.102 55 Y CA -0.082 58.002 58.100 -0.026 0.000 1.358 55 Y CB 0.855 39.176 38.460 -0.232 0.000 1.213 55 Y HN 0.796 nan 8.280 nan 0.000 0.525 56 A N 5.998 128.516 122.820 -0.503 0.000 1.969 56 A HA -0.116 4.204 4.320 0.000 0.000 0.218 56 A C 1.885 179.155 177.584 -0.525 0.000 1.169 56 A CA 1.370 53.169 52.037 -0.398 0.000 0.635 56 A CB -0.303 18.530 19.000 -0.279 0.000 0.810 56 A HN 0.833 nan 8.150 nan 0.000 0.445 57 K N -0.213 119.596 120.400 -0.985 0.000 2.525 57 K HA -0.019 4.302 4.320 0.000 0.000 0.192 57 K C -0.333 176.038 176.600 -0.382 0.000 1.029 57 K CA 0.356 56.254 56.287 -0.648 0.000 1.029 57 K CB 0.084 32.183 32.500 -0.669 0.000 0.814 57 K HN 0.277 nan 8.250 nan 0.000 0.503 58 D N 1.717 121.937 120.400 -0.300 0.000 2.443 58 D HA 0.018 4.659 4.640 0.000 0.000 0.221 58 D C 0.101 176.369 176.300 -0.052 0.000 1.097 58 D CA -0.086 53.865 54.000 -0.080 0.000 0.865 58 D CB 1.055 41.889 40.800 0.056 0.000 1.034 58 D HN 0.076 nan 8.370 nan 0.000 0.511 59 T N 0.454 114.982 114.554 -0.044 0.000 3.243 59 T HA 0.302 4.652 4.350 0.000 0.000 0.264 59 T C 0.989 175.692 174.700 0.004 0.000 1.000 59 T CA -0.559 61.525 62.100 -0.027 0.000 0.901 59 T CB 0.235 69.077 68.868 -0.042 0.000 1.083 59 T HN 0.120 nan 8.240 nan 0.000 0.559 76 L N 2.381 123.614 121.223 0.017 0.000 2.290 76 L HA 0.445 4.786 4.340 0.000 0.000 0.284 76 L C -1.968 174.919 176.870 0.028 0.000 1.078 76 L CA -1.834 53.015 54.840 0.015 0.000 0.815 76 L CB 1.110 43.173 42.059 0.007 0.000 1.162 76 L HN 0.357 nan 8.230 nan 0.000 0.435 77 P HA 0.384 nan 4.420 nan 0.000 0.279 77 P C -1.097 176.231 177.300 0.047 0.000 1.239 77 P CA -0.262 62.856 63.100 0.030 0.000 0.789 77 P CB 1.794 33.485 31.700 -0.014 0.000 0.933 78 A N 1.823 124.714 122.820 0.117 0.000 2.604 78 A HA 0.490 4.810 4.320 0.000 0.000 0.295 78 A C 0.338 178.085 177.584 0.270 0.000 1.067 78 A CA -0.467 51.674 52.037 0.173 0.000 0.683 78 A CB 0.530 19.628 19.000 0.163 0.000 1.281 78 A HN 0.496 nan 8.150 nan 0.000 0.407 79 C N 0.098 119.516 119.300 0.197 0.000 2.935 79 C HA 0.516 4.977 4.460 0.000 0.000 0.308 79 C C 0.255 175.432 174.990 0.313 0.000 1.263 79 C CA 0.267 59.388 59.018 0.173 0.000 1.738 79 C CB -1.046 26.717 27.740 0.039 0.000 2.237 79 C HN 0.595 nan 8.230 nan 0.000 0.600 80 L N 0.244 121.656 121.223 0.315 0.000 2.431 80 L HA 0.356 4.696 4.340 0.000 0.000 0.266 80 L C 0.430 177.369 176.870 0.115 0.000 0.978 80 L CA -0.451 54.548 54.840 0.265 0.000 0.822 80 L CB 1.818 43.959 42.059 0.137 0.000 1.310 80 L HN 0.092 nan 8.230 nan 0.000 0.409 81 L N 1.624 122.804 121.223 -0.072 0.000 2.201 81 L HA -0.157 4.183 4.340 0.000 0.000 0.212 81 L C 2.473 179.223 176.870 -0.199 0.000 1.105 81 L CA 1.128 55.673 54.840 -0.491 0.000 0.775 81 L CB -0.436 40.979 42.059 -1.073 0.000 0.913 81 L HN 0.735 nan 8.230 nan 0.000 0.440 82 R N -0.277 120.230 120.500 0.011 0.000 2.159 82 R HA -0.171 4.169 4.340 0.000 0.000 0.237 82 R C 1.376 177.714 176.300 0.063 0.000 1.131 82 R CA 1.637 57.793 56.100 0.094 0.000 0.982 82 R CB -0.868 29.486 30.300 0.090 0.000 0.868 82 R HN 0.203 nan 8.270 nan 0.000 0.453 83 D N 0.366 120.785 120.400 0.031 0.000 2.263 83 D HA -0.077 4.563 4.640 0.000 0.000 0.208 83 D C 1.265 177.578 176.300 0.021 0.000 0.971 83 D CA 1.642 55.660 54.000 0.029 0.000 0.867 83 D CB 0.321 41.141 40.800 0.033 0.000 0.929 83 D HN 0.394 nan 8.370 nan 0.000 0.492 84 V N -3.351 116.565 119.914 0.003 0.000 3.276 84 V HA 0.530 4.650 4.120 0.000 0.000 0.319 84 V C 1.738 177.897 176.094 0.110 0.000 1.427 84 V CA 0.197 62.508 62.300 0.019 0.000 1.102 84 V CB 0.220 32.017 31.823 -0.045 0.000 1.020 84 V HN -0.023 nan 8.190 nan 0.000 0.456 85 A N 0.589 123.514 122.820 0.174 0.000 1.930 85 A HA -0.211 4.110 4.320 0.000 0.000 0.217 85 A C 2.186 179.836 177.584 0.111 0.000 1.175 85 A CA 2.150 54.337 52.037 0.250 0.000 0.627 85 A CB -0.376 18.753 19.000 0.214 0.000 0.815 85 A HN 0.634 nan 8.150 nan 0.000 0.443 86 Q N -0.536 119.307 119.800 0.072 0.000 2.084 86 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 86 Q C 1.764 177.786 176.000 0.036 0.000 0.978 86 Q CA 2.022 57.849 55.803 0.040 0.000 0.844 86 Q CB -0.118 28.639 28.738 0.032 0.000 0.898 86 Q HN 0.637 nan 8.270 nan 0.000 0.426 87 E N 0.179 120.406 120.200 0.044 0.000 2.150 87 E HA -0.104 4.246 4.350 0.000 0.000 0.193 87 E C 1.643 178.268 176.600 0.042 0.000 0.985 87 E CA 1.183 57.605 56.400 0.037 0.000 0.814 87 E CB -0.230 29.491 29.700 0.034 0.000 0.752 87 E HN 0.492 nan 8.360 nan 0.000 0.466 88 A N 0.381 123.243 122.820 0.070 0.000 2.014 88 A HA -0.052 4.268 4.320 0.000 0.000 0.218 88 A C 2.032 179.616 177.584 -0.000 0.000 1.163 88 A CA 0.609 52.685 52.037 0.066 0.000 0.652 88 A CB -0.484 18.626 19.000 0.184 0.000 0.808 88 A HN 0.198 nan 8.150 nan 0.000 0.449 89 L N -0.768 120.451 121.223 -0.007 0.000 2.127 89 L HA -0.138 4.202 4.340 0.000 0.000 0.211 89 L C 2.396 179.255 176.870 -0.018 0.000 1.089 89 L CA 1.082 55.905 54.840 -0.029 0.000 0.757 89 L CB -0.477 41.569 42.059 -0.021 0.000 0.899 89 L HN 0.500 nan 8.230 nan 0.000 0.434 90 G N -0.519 108.279 108.800 -0.003 0.000 3.141 90 G HA2 0.256 4.216 3.960 0.000 0.000 0.218 90 G HA3 0.256 4.216 3.960 0.000 0.000 0.218 90 G C 0.361 175.265 174.900 0.006 0.000 1.170 90 G CA 0.447 45.548 45.100 0.002 0.000 0.769 90 G HN 0.185 nan 8.290 nan 0.000 0.546 91 V N -3.942 115.972 119.914 0.001 0.000 3.113 91 V HA 0.884 5.004 4.120 0.000 0.000 0.316 91 V C 0.782 176.870 176.094 -0.010 0.000 1.125 91 V CA -0.247 62.057 62.300 0.006 0.000 1.026 91 V CB 1.539 33.366 31.823 0.007 0.000 1.080 91 V HN 0.062 nan 8.190 nan 0.000 0.444 92 A N 1.400 124.222 122.820 0.003 0.000 2.063 92 A HA 0.633 4.953 4.320 0.000 0.000 0.211 92 A C 0.689 178.168 177.584 -0.176 0.000 1.177 92 A CA 0.693 52.714 52.037 -0.027 0.000 0.759 92 A CB 0.088 19.169 19.000 0.135 0.000 0.857 92 A HN 1.049 nan 8.150 nan 0.000 0.468 93 V N 1.024 120.830 119.914 -0.180 0.000 2.531 93 V HA 0.469 4.589 4.120 0.000 0.000 0.301 93 V C -1.075 174.942 176.094 -0.129 0.000 1.034 93 V CA -0.328 61.804 62.300 -0.280 0.000 0.865 93 V CB 1.568 33.137 31.823 -0.424 0.000 0.995 93 V HN 0.330 nan 8.190 nan 0.000 0.424 94 I N 3.588 124.094 120.570 -0.106 0.000 2.436 94 I HA 0.674 4.844 4.170 0.000 0.000 0.289 94 I C 0.597 176.703 176.117 -0.019 0.000 1.010 94 I CA -0.369 60.918 61.300 -0.023 0.000 1.098 94 I CB 2.077 40.102 38.000 0.043 0.000 1.266 94 I HN 0.718 nan 8.210 nan 0.000 0.434 95 G N 6.791 115.588 108.800 -0.006 0.000 2.379 95 G HA2 0.792 4.752 3.960 0.000 0.000 0.327 95 G HA3 0.792 4.752 3.960 0.000 0.000 0.327 95 G C -0.841 174.050 174.900 -0.015 0.000 1.145 95 G CA -0.426 44.673 45.100 -0.001 0.000 0.905 95 G HN 0.494 nan 8.290 nan 0.000 0.466 96 I N 1.534 122.092 120.570 -0.021 0.000 2.447 96 I HA 0.216 4.387 4.170 0.000 0.000 0.287 96 I C -1.088 175.043 176.117 0.022 0.000 1.023 96 I CA -0.692 60.580 61.300 -0.047 0.000 1.083 96 I CB 2.267 40.187 38.000 -0.132 0.000 1.245 96 I HN 0.384 nan 8.210 nan 0.000 0.434 97 D N 5.484 125.933 120.400 0.081 0.000 2.175 97 D HA 0.260 4.900 4.640 0.000 0.000 0.248 97 D C -0.175 176.228 176.300 0.172 0.000 1.047 97 D CA 0.236 54.294 54.000 0.096 0.000 0.883 97 D CB 0.933 41.788 40.800 0.090 0.000 1.180 97 D HN 0.547 nan 8.370 nan 0.000 0.438 98 E N 1.604 121.843 120.200 0.066 0.000 2.320 98 E HA -0.202 4.148 4.350 0.000 0.000 0.234 98 E C 0.985 177.571 176.600 -0.022 0.000 1.183 98 E CA 0.381 56.776 56.400 -0.008 0.000 0.713 98 E CB -1.458 28.329 29.700 0.146 0.000 1.226 98 E HN 0.696 nan 8.360 nan 0.000 0.382 99 G N 1.573 110.373 108.800 -0.000 0.000 2.462 99 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 99 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 99 G C 1.492 176.344 174.900 -0.081 0.000 1.121 99 G CA 1.058 46.212 45.100 0.090 0.000 0.758 99 G HN 0.484 nan 8.290 nan 0.000 0.559 100 Q N -0.242 119.298 119.800 -0.434 0.000 2.297 100 Q HA -0.087 4.253 4.340 0.000 0.000 0.208 100 Q C 1.715 177.308 176.000 -0.679 0.000 0.981 100 Q CA 0.986 56.385 55.803 -0.672 0.000 0.876 100 Q CB -0.618 27.292 28.738 -1.380 0.000 0.921 100 Q HN 0.473 nan 8.270 nan 0.000 0.446 101 F N -0.076 119.495 119.950 -0.630 0.000 2.743 101 F HA 0.251 4.778 4.527 0.000 0.000 0.297 101 F C 0.276 175.645 175.800 -0.718 0.000 1.131 101 F CA -0.545 56.928 58.000 -0.877 0.000 1.426 101 F CB 0.082 37.974 39.000 -1.847 0.000 1.116 101 F HN -0.139 nan 8.300 nan 0.000 0.583 102 F N 2.412 122.300 119.950 -0.104 0.000 2.404 102 F HA 0.296 4.823 4.527 0.000 0.000 0.358 102 F C -1.299 174.492 175.800 -0.016 0.000 1.120 102 F CA -2.717 55.262 58.000 -0.034 0.000 1.144 102 F CB 0.419 39.381 39.000 -0.064 0.000 1.133 102 F HN -0.206 nan 8.300 nan 0.000 0.495 103 P HA -0.120 nan 4.420 nan 0.000 0.223 103 P C 0.355 177.722 177.300 0.112 0.000 1.151 103 P CA 1.082 64.249 63.100 0.111 0.000 0.787 103 P CB 0.102 31.859 31.700 0.096 0.000 0.788 104 D N -1.087 119.395 120.400 0.136 0.000 2.491 104 D HA 0.020 4.660 4.640 0.000 0.000 0.228 104 D C 1.456 177.825 176.300 0.115 0.000 1.183 104 D CA -0.696 53.372 54.000 0.114 0.000 0.827 104 D CB -0.866 40.001 40.800 0.111 0.000 0.989 104 D HN 0.037 nan 8.370 nan 0.000 0.494 105 I N 0.274 120.910 120.570 0.109 0.000 2.208 105 I HA -0.277 3.893 4.170 0.000 0.000 0.245 105 I C 1.823 178.003 176.117 0.106 0.000 1.097 105 I CA 1.235 62.586 61.300 0.086 0.000 1.363 105 I CB 0.101 38.148 38.000 0.079 0.000 1.051 105 I HN -0.039 nan 8.210 nan 0.000 0.413 106 V N 0.537 120.501 119.914 0.082 0.000 2.270 106 V HA -0.262 3.859 4.120 0.000 0.000 0.245 106 V C 2.421 178.556 176.094 0.068 0.000 1.043 106 V CA 2.180 64.518 62.300 0.062 0.000 1.014 106 V CB -0.862 30.987 31.823 0.043 0.000 0.645 106 V HN 0.421 nan 8.190 nan 0.000 0.447 107 E N -0.187 120.062 120.200 0.081 0.000 2.077 107 E HA -0.217 4.134 4.350 0.000 0.000 0.193 107 E C 1.885 178.531 176.600 0.076 0.000 0.989 107 E CA 1.626 58.066 56.400 0.067 0.000 0.800 107 E CB -0.418 29.328 29.700 0.075 0.000 0.746 107 E HN 0.603 nan 8.360 nan 0.000 0.452 108 F N 0.615 120.549 119.950 -0.026 0.000 2.075 108 F HA -0.228 4.299 4.527 0.000 0.000 0.297 108 F C 1.985 177.751 175.800 -0.055 0.000 1.113 108 F CA 1.312 59.284 58.000 -0.047 0.000 1.218 108 F CB -0.371 38.585 39.000 -0.073 0.000 0.984 108 F HN 0.040 nan 8.300 nan 0.000 0.472 109 C N 0.191 119.583 119.300 0.153 0.000 2.446 109 C HA -0.137 4.323 4.460 0.000 0.000 0.277 109 C C 2.668 177.610 174.990 -0.080 0.000 1.275 109 C CA 1.372 60.410 59.018 0.034 0.000 1.727 109 C CB -1.051 26.738 27.740 0.082 0.000 2.010 109 C HN 0.599 nan 8.230 nan 0.000 0.486 110 E N 1.486 121.656 120.200 -0.049 0.000 2.047 110 E HA -0.092 4.258 4.350 0.000 0.000 0.191 110 E C 2.140 178.679 176.600 -0.102 0.000 0.987 110 E CA 1.723 58.087 56.400 -0.060 0.000 0.799 110 E CB -0.397 29.286 29.700 -0.028 0.000 0.752 110 E HN 0.480 nan 8.360 nan 0.000 0.449 111 A N 0.622 123.362 122.820 -0.133 0.000 1.883 111 A HA -0.214 4.107 4.320 0.000 0.000 0.217 111 A C 2.214 179.665 177.584 -0.221 0.000 1.186 111 A CA 2.152 54.091 52.037 -0.164 0.000 0.624 111 A CB -0.530 18.365 19.000 -0.174 0.000 0.822 111 A HN 0.312 nan 8.150 nan 0.000 0.444 112 M N -0.750 118.644 119.600 -0.342 0.000 2.200 112 M HA -0.027 4.454 4.480 0.000 0.000 0.265 112 M C 2.518 178.695 176.300 -0.205 0.000 1.066 112 M CA 1.493 56.589 55.300 -0.341 0.000 1.127 112 M CB -1.439 30.839 32.600 -0.537 0.000 1.379 112 M HN 0.484 nan 8.290 nan 0.000 0.420 113 A N 0.871 123.592 122.820 -0.166 0.000 1.930 113 A HA -0.142 4.178 4.320 0.000 0.000 0.217 113 A C 1.905 179.433 177.584 -0.094 0.000 1.175 113 A CA 1.511 53.479 52.037 -0.116 0.000 0.627 113 A CB -0.684 18.264 19.000 -0.087 0.000 0.815 113 A HN 0.472 nan 8.150 nan 0.000 0.443 114 N N 0.274 118.918 118.700 -0.092 0.000 2.459 114 N HA 0.007 4.747 4.740 0.000 0.000 0.181 114 N C 1.356 176.824 175.510 -0.071 0.000 1.046 114 N CA 1.099 54.107 53.050 -0.071 0.000 0.904 114 N CB -0.283 38.167 38.487 -0.062 0.000 0.964 114 N HN 0.477 nan 8.380 nan 0.000 0.444 115 A N -0.374 122.391 122.820 -0.092 0.000 2.275 115 A HA 0.467 4.787 4.320 0.000 0.000 0.212 115 A C 1.419 178.959 177.584 -0.074 0.000 1.201 115 A CA 0.600 52.588 52.037 -0.082 0.000 0.843 115 A CB -0.143 18.795 19.000 -0.103 0.000 0.873 115 A HN 0.263 nan 8.150 nan 0.000 0.492 116 G N -0.857 107.898 108.800 -0.076 0.000 2.159 116 G HA2 -0.202 3.758 3.960 0.000 0.000 0.227 116 G HA3 -0.202 3.758 3.960 0.000 0.000 0.227 116 G C 0.074 174.921 174.900 -0.088 0.000 0.986 116 G CA 0.270 45.330 45.100 -0.066 0.000 0.651 116 G HN 0.476 nan 8.290 nan 0.000 0.523 117 K N 1.063 121.394 120.400 -0.116 0.000 2.118 117 K HA 0.638 4.958 4.320 0.000 0.000 0.264 117 K C 0.414 176.909 176.600 -0.176 0.000 1.000 117 K CA 0.030 56.228 56.287 -0.148 0.000 0.929 117 K CB 0.950 33.358 32.500 -0.152 0.000 1.021 117 K HN 0.057 nan 8.250 nan 0.000 0.463 118 T N 1.714 116.115 114.554 -0.257 0.000 2.743 118 T HA 0.347 4.697 4.350 0.000 0.000 0.293 118 T C -0.697 173.869 174.700 -0.225 0.000 0.945 118 T CA -0.618 61.310 62.100 -0.286 0.000 1.030 118 T CB 0.416 68.958 68.868 -0.543 0.000 0.912 118 T HN 0.129 nan 8.240 nan 0.000 0.483 119 V N 5.968 125.801 119.914 -0.135 0.000 2.409 119 V HA 0.509 4.629 4.120 0.000 0.000 0.291 119 V C -0.198 175.868 176.094 -0.045 0.000 1.020 119 V CA -0.809 61.448 62.300 -0.071 0.000 0.848 119 V CB 1.315 33.117 31.823 -0.036 0.000 0.990 119 V HN 0.779 nan 8.190 nan 0.000 0.430 120 I N 5.135 125.688 120.570 -0.029 0.000 2.389 120 I HA 0.561 4.732 4.170 0.000 0.000 0.288 120 I C -0.743 175.374 176.117 -0.001 0.000 0.999 120 I CA -0.858 60.439 61.300 -0.006 0.000 1.129 120 I CB 2.062 40.071 38.000 0.014 0.000 1.288 120 I HN 0.260 nan 8.210 nan 0.000 0.444 121 V N 5.274 125.186 119.914 -0.003 0.000 2.444 121 V HA 0.631 4.751 4.120 0.000 0.000 0.294 121 V C 0.258 176.343 176.094 -0.015 0.000 1.022 121 V CA -0.588 61.707 62.300 -0.009 0.000 0.850 121 V CB 1.580 33.397 31.823 -0.010 0.000 0.992 121 V HN 0.832 nan 8.190 nan 0.000 0.426 122 A N 4.060 126.871 122.820 -0.015 0.000 2.290 122 A HA 0.975 5.295 4.320 0.000 0.000 0.310 122 A C 0.086 177.631 177.584 -0.065 0.000 1.202 122 A CA 0.083 52.100 52.037 -0.032 0.000 0.837 122 A CB 1.047 20.034 19.000 -0.020 0.000 1.139 122 A HN 1.615 nan 8.150 nan 0.000 0.509 123 A N 2.077 124.836 122.820 -0.102 0.000 2.605 123 A HA 0.607 4.927 4.320 0.000 0.000 0.294 123 A C -0.903 176.563 177.584 -0.196 0.000 1.062 123 A CA -0.620 51.307 52.037 -0.183 0.000 0.682 123 A CB 0.533 19.423 19.000 -0.183 0.000 1.278 123 A HN 0.817 nan 8.150 nan 0.000 0.410 124 L N 2.057 123.101 121.223 -0.298 0.000 2.455 124 L HA 0.151 4.491 4.340 0.000 0.000 0.272 124 L C 1.173 177.971 176.870 -0.120 0.000 1.174 124 L CA -0.322 54.391 54.840 -0.211 0.000 0.869 124 L CB 0.635 42.544 42.059 -0.249 0.000 1.130 124 L HN 1.000 nan 8.230 nan 0.000 0.474 125 D N 1.279 121.654 120.400 -0.041 0.000 2.213 125 D HA -0.006 4.634 4.640 0.000 0.000 0.205 125 D C 0.713 177.051 176.300 0.063 0.000 0.961 125 D CA 0.440 54.439 54.000 -0.002 0.000 0.853 125 D CB 0.241 41.035 40.800 -0.010 0.000 0.967 125 D HN 0.504 nan 8.370 nan 0.000 0.496 126 G N 0.268 109.121 108.800 0.088 0.000 2.482 126 G HA2 0.476 4.436 3.960 0.000 0.000 0.317 126 G HA3 0.476 4.436 3.960 0.000 0.000 0.317 126 G C 0.048 175.021 174.900 0.122 0.000 1.241 126 G CA -0.241 44.904 45.100 0.076 0.000 0.967 126 G HN 0.196 nan 8.290 nan 0.000 0.482 127 T N -1.048 113.450 114.554 -0.094 0.000 2.689 127 T HA 0.235 4.585 4.350 0.000 0.000 0.308 127 T C 1.529 176.218 174.700 -0.018 0.000 1.021 127 T CA 0.303 62.260 62.100 -0.239 0.000 0.973 127 T CB 0.324 68.886 68.868 -0.509 0.000 1.113 127 T HN 0.949 nan 8.240 nan 0.000 0.522 128 F N -0.131 119.820 119.950 0.001 0.000 2.373 128 F HA 0.076 4.603 4.527 0.000 0.000 0.300 128 F C 2.020 177.911 175.800 0.153 0.000 1.080 128 F CA 0.594 58.681 58.000 0.144 0.000 1.417 128 F CB -1.069 38.057 39.000 0.211 0.000 1.070 128 F HN 0.511 nan 8.300 nan 0.000 0.546 129 Q N 0.474 119.838 119.800 -0.726 0.000 2.319 129 Q HA 0.202 4.542 4.340 0.000 0.000 0.202 129 Q C 0.031 175.870 176.000 -0.268 0.000 0.896 129 Q CA -0.186 55.300 55.803 -0.529 0.000 0.942 129 Q CB 0.069 28.377 28.738 -0.717 0.000 1.083 129 Q HN 0.412 nan 8.270 nan 0.000 0.510 130 R N 0.921 121.275 120.500 -0.244 0.000 3.422 130 R HA -0.162 4.178 4.340 0.000 0.000 0.267 130 R C -0.807 175.389 176.300 -0.172 0.000 1.074 130 R CA 0.784 56.738 56.100 -0.242 0.000 0.718 130 R CB -1.593 28.422 30.300 -0.476 0.000 1.157 130 R HN 0.194 nan 8.270 nan 0.000 0.440 131 K N 0.346 120.642 120.400 -0.174 0.000 2.221 131 K HA 0.437 4.757 4.320 0.000 0.000 0.243 131 K C -2.452 174.090 176.600 -0.095 0.000 0.968 131 K CA -2.215 53.992 56.287 -0.134 0.000 0.846 131 K CB 1.443 33.842 32.500 -0.168 0.000 1.141 131 K HN -0.245 nan 8.250 nan 0.000 0.434 132 P HA -0.081 nan 4.420 nan 0.000 0.264 132 P C -0.925 176.387 177.300 0.019 0.000 1.183 132 P CA 0.168 63.266 63.100 -0.004 0.000 0.763 132 P CB 0.199 31.898 31.700 -0.003 0.000 0.807 133 F N 4.401 124.294 119.950 -0.095 0.000 2.335 133 F HA 0.463 4.990 4.527 0.000 0.000 0.365 133 F C 1.259 176.981 175.800 -0.131 0.000 1.122 133 F CA 0.215 58.137 58.000 -0.130 0.000 1.151 133 F CB -0.568 38.315 39.000 -0.195 0.000 1.282 133 F HN 0.668 nan 8.300 nan 0.000 0.513 134 G N 4.244 113.197 108.800 0.255 0.000 2.574 134 G HA2 -0.235 3.725 3.960 0.000 0.000 0.286 134 G HA3 -0.235 3.725 3.960 0.000 0.000 0.286 134 G C 0.669 175.611 174.900 0.071 0.000 1.212 134 G CA 0.296 45.480 45.100 0.141 0.000 0.979 134 G HN 1.362 nan 8.290 nan 0.000 0.557 135 A N -1.063 121.784 122.820 0.045 0.000 2.387 135 A HA 0.590 4.910 4.320 0.000 0.000 0.234 135 A C 2.083 179.679 177.584 0.019 0.000 1.253 135 A CA 1.243 53.300 52.037 0.033 0.000 0.894 135 A CB -0.045 18.978 19.000 0.040 0.000 0.963 135 A HN 1.330 nan 8.150 nan 0.000 0.508 136 I N -0.065 120.507 120.570 0.004 0.000 2.264 136 I HA -0.221 3.950 4.170 0.000 0.000 0.248 136 I C 1.918 178.031 176.117 -0.008 0.000 1.111 136 I CA 1.538 62.827 61.300 -0.018 0.000 1.382 136 I CB -0.074 37.886 38.000 -0.066 0.000 1.060 136 I HN 0.393 nan 8.210 nan 0.000 0.418 137 L N 0.202 121.426 121.223 0.001 0.000 2.376 137 L HA -0.109 4.231 4.340 0.000 0.000 0.219 137 L C 1.873 178.744 176.870 0.002 0.000 1.133 137 L CA 0.420 55.260 54.840 0.000 0.000 0.816 137 L CB -0.925 41.136 42.059 0.003 0.000 0.933 137 L HN 0.276 nan 8.230 nan 0.000 0.449 138 N N 0.507 119.211 118.700 0.007 0.000 2.348 138 N HA -0.144 4.596 4.740 0.000 0.000 0.185 138 N C 1.846 177.360 175.510 0.007 0.000 1.019 138 N CA 1.074 54.130 53.050 0.008 0.000 0.880 138 N CB -0.130 38.366 38.487 0.014 0.000 0.965 138 N HN 0.398 nan 8.380 nan 0.000 0.437 139 L N 0.077 121.303 121.223 0.005 0.000 2.201 139 L HA -0.072 4.268 4.340 0.000 0.000 0.212 139 L C 2.058 178.927 176.870 -0.001 0.000 1.105 139 L CA 0.421 55.263 54.840 0.003 0.000 0.775 139 L CB -0.260 41.800 42.059 0.002 0.000 0.913 139 L HN -0.035 nan 8.230 nan 0.000 0.440 140 V N 0.689 120.601 119.914 -0.003 0.000 2.255 140 V HA -0.186 3.935 4.120 0.000 0.000 0.247 140 V C -0.224 175.868 176.094 -0.004 0.000 1.051 140 V CA 2.025 64.322 62.300 -0.004 0.000 1.018 140 V CB -1.642 30.178 31.823 -0.005 0.000 0.641 140 V HN 0.385 nan 8.190 nan 0.000 0.445 141 P HA -0.047 nan 4.420 nan 0.000 0.230 141 P C 1.443 178.741 177.300 -0.004 0.000 1.158 141 P CA 1.145 64.244 63.100 -0.003 0.000 0.769 141 P CB -0.067 31.633 31.700 -0.001 0.000 0.807 142 L N -2.212 119.008 121.223 -0.004 0.000 2.529 142 L HA 0.233 4.573 4.340 0.000 0.000 0.223 142 L C 1.103 177.967 176.870 -0.010 0.000 1.113 142 L CA -0.291 54.545 54.840 -0.007 0.000 0.861 142 L CB -0.303 41.753 42.059 -0.006 0.000 1.012 142 L HN -0.148 nan 8.230 nan 0.000 0.461 143 A N -0.133 122.682 122.820 -0.008 0.000 2.301 143 A HA 0.328 4.648 4.320 0.000 0.000 0.312 143 A C 0.694 178.273 177.584 -0.008 0.000 1.182 143 A CA -0.423 51.609 52.037 -0.009 0.000 0.826 143 A CB 0.862 19.857 19.000 -0.007 0.000 1.134 143 A HN 0.137 nan 8.150 nan 0.000 0.501 144 E N 0.659 120.854 120.200 -0.008 0.000 2.150 144 E HA -0.003 4.347 4.350 0.000 0.000 0.193 144 E C 0.527 177.126 176.600 -0.001 0.000 0.985 144 E CA 1.527 57.924 56.400 -0.005 0.000 0.814 144 E CB 0.209 29.906 29.700 -0.005 0.000 0.752 144 E HN 0.509 nan 8.360 nan 0.000 0.466 145 S N -0.366 115.334 115.700 -0.001 0.000 2.575 145 S HA 0.544 5.014 4.470 0.000 0.000 0.278 145 S C -1.481 173.117 174.600 -0.002 0.000 1.139 145 S CA -0.833 57.367 58.200 0.001 0.000 0.954 145 S CB 1.142 64.347 63.200 0.007 0.000 1.054 145 S HN -0.118 nan 8.310 nan 0.000 0.483 146 V N 4.913 124.825 119.914 -0.004 0.000 2.623 146 V HA 0.746 4.866 4.120 0.000 0.000 0.304 146 V C -0.369 175.719 176.094 -0.009 0.000 1.054 146 V CA -0.616 61.679 62.300 -0.008 0.000 0.882 146 V CB 1.610 33.427 31.823 -0.009 0.000 1.002 146 V HN 0.963 nan 8.190 nan 0.000 0.424 147 V N 1.690 121.596 119.914 -0.013 0.000 2.962 147 V HA 0.769 4.889 4.120 0.000 0.000 0.313 147 V C -0.835 175.245 176.094 -0.023 0.000 1.099 147 V CA -1.007 61.284 62.300 -0.016 0.000 0.971 147 V CB 2.154 33.969 31.823 -0.013 0.000 1.028 147 V HN 0.848 nan 8.190 nan 0.000 0.430 148 K N 3.230 123.613 120.400 -0.028 0.000 2.450 148 K HA 0.659 4.979 4.320 0.000 0.000 0.257 148 K C -0.960 175.614 176.600 -0.043 0.000 0.953 148 K CA -0.717 55.546 56.287 -0.040 0.000 0.844 148 K CB 1.418 33.890 32.500 -0.046 0.000 1.103 148 K HN 0.859 nan 8.250 nan 0.000 0.429 149 L N 2.337 123.534 121.223 -0.043 0.000 2.475 149 L HA 0.372 4.713 4.340 0.000 0.000 0.253 149 L C 0.729 177.567 176.870 -0.052 0.000 1.198 149 L CA -0.555 54.262 54.840 -0.038 0.000 0.814 149 L CB 1.138 43.181 42.059 -0.027 0.000 1.134 149 L HN 0.737 nan 8.230 nan 0.000 0.478 150 T N -1.627 112.903 114.554 -0.039 0.000 2.912 150 T HA 0.794 5.144 4.350 0.000 0.000 0.288 150 T C -0.342 174.351 174.700 -0.013 0.000 1.030 150 T CA -0.718 61.354 62.100 -0.047 0.000 1.020 150 T CB 2.098 70.939 68.868 -0.045 0.000 1.056 150 T HN 0.706 nan 8.240 nan 0.000 0.480 151 A N 1.324 124.143 122.820 -0.003 0.000 2.352 151 A HA 0.850 5.170 4.320 0.000 0.000 0.299 151 A C -0.461 177.148 177.584 0.041 0.000 1.160 151 A CA -0.892 51.175 52.037 0.051 0.000 0.933 151 A CB 0.963 20.029 19.000 0.110 0.000 1.387 151 A HN 0.839 nan 8.150 nan 0.000 0.487 152 V N -0.026 119.925 119.914 0.062 0.000 2.427 152 V HA 0.279 4.399 4.120 0.000 0.000 0.286 152 V C 0.263 176.370 176.094 0.021 0.000 1.034 152 V CA -0.707 61.626 62.300 0.054 0.000 0.893 152 V CB 1.009 32.883 31.823 0.085 0.000 0.982 152 V HN 0.953 nan 8.190 nan 0.000 0.452 153 C N 6.381 125.668 119.300 -0.022 0.000 2.648 153 C HA 0.197 4.657 4.460 0.000 0.000 0.415 153 C C 1.758 176.572 174.990 -0.292 0.000 1.366 153 C CA -0.079 58.880 59.018 -0.098 0.000 1.756 153 C CB -0.735 26.943 27.740 -0.103 0.000 2.549 153 C HN 0.979 nan 8.230 nan 0.000 0.597 154 M N 3.199 122.625 119.600 -0.291 0.000 2.619 154 M HA 0.020 4.501 4.480 0.000 0.000 0.251 154 M C 1.656 177.581 176.300 -0.625 0.000 1.106 154 M CA 1.325 56.356 55.300 -0.448 0.000 1.086 154 M CB -0.041 32.207 32.600 -0.587 0.000 1.465 154 M HN 0.785 nan 8.290 nan 0.000 0.506 155 E N -1.198 118.671 120.200 -0.552 0.000 2.399 155 E HA -0.000 4.350 4.350 0.000 0.000 0.205 155 E C 1.525 177.783 176.600 -0.570 0.000 0.906 155 E CA 0.545 56.697 56.400 -0.413 0.000 0.998 155 E CB 0.596 30.241 29.700 -0.093 0.000 1.002 155 E HN 0.656 nan 8.360 nan 0.000 0.501 156 C N -1.586 117.317 119.300 -0.662 0.000 3.785 156 C HA 0.387 4.848 4.460 0.000 0.000 0.312 156 C C 0.365 175.204 174.990 -0.251 0.000 1.566 156 C CA -0.600 58.196 59.018 -0.371 0.000 1.837 156 C CB -0.799 26.886 27.740 -0.093 0.000 2.826 156 C HN 0.415 nan 8.230 nan 0.000 0.667 157 F N 0.585 120.543 119.950 0.013 0.000 2.914 157 F HA -0.167 4.360 4.527 0.000 0.000 0.304 157 F C 0.904 176.711 175.800 0.013 0.000 0.712 157 F CA 1.096 59.099 58.000 0.004 0.000 1.211 157 F CB -2.257 36.741 39.000 -0.003 0.000 1.515 157 F HN 0.413 nan 8.300 nan 0.000 0.350 158 R N 0.727 121.268 120.500 0.069 0.000 2.574 158 R HA 0.408 4.748 4.340 0.000 0.000 0.266 158 R C 0.670 176.992 176.300 0.037 0.000 1.157 158 R CA -0.831 55.305 56.100 0.059 0.000 1.187 158 R CB 0.379 30.708 30.300 0.048 0.000 1.179 158 R HN 0.233 nan 8.270 nan 0.000 0.600 159 E N 0.009 120.225 120.200 0.028 0.000 2.392 159 E HA 0.192 4.542 4.350 0.000 0.000 0.264 159 E C -0.930 175.662 176.600 -0.014 0.000 1.024 159 E CA -0.128 56.276 56.400 0.007 0.000 0.903 159 E CB 1.184 30.881 29.700 -0.004 0.000 0.963 159 E HN 0.479 nan 8.360 nan 0.000 0.432 160 A N 1.751 124.551 122.820 -0.033 0.000 2.331 160 A HA 0.596 4.916 4.320 0.000 0.000 0.320 160 A C 0.095 177.566 177.584 -0.188 0.000 1.138 160 A CA -0.242 51.757 52.037 -0.063 0.000 0.790 160 A CB 1.580 20.586 19.000 0.009 0.000 1.206 160 A HN 0.643 nan 8.150 nan 0.000 0.470 161 A N 1.509 124.049 122.820 -0.467 0.000 2.419 161 A HA 0.595 4.915 4.320 0.000 0.000 0.233 161 A C -0.153 176.918 177.584 -0.855 0.000 1.217 161 A CA 0.417 52.002 52.037 -0.754 0.000 0.944 161 A CB 0.161 18.516 19.000 -1.075 0.000 1.025 161 A HN 0.735 nan 8.150 nan 0.000 0.524 162 Y N -1.441 118.852 120.300 -0.011 0.000 2.634 162 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 162 Y C 0.030 175.979 175.900 0.082 0.000 1.058 162 Y CA -1.345 56.737 58.100 -0.029 0.000 1.081 162 Y CB 1.160 39.521 38.460 -0.164 0.000 1.295 162 Y HN -0.130 nan 8.280 nan 0.000 0.487 163 T N 1.672 116.405 114.554 0.297 0.000 2.812 163 T HA 0.352 4.702 4.350 0.000 0.000 0.282 163 T C -0.946 174.023 174.700 0.448 0.000 0.990 163 T CA -1.057 61.229 62.100 0.311 0.000 0.960 163 T CB 1.068 70.031 68.868 0.160 0.000 0.948 163 T HN 0.442 nan 8.240 nan 0.000 0.438 164 K N 2.817 123.483 120.400 0.443 0.000 2.206 164 K HA 0.419 4.740 4.320 0.000 0.000 0.264 164 K C -0.154 176.645 176.600 0.333 0.000 0.967 164 K CA -0.843 55.641 56.287 0.329 0.000 0.844 164 K CB 1.329 33.916 32.500 0.145 0.000 1.099 164 K HN 0.533 nan 8.250 nan 0.000 0.441 165 R N 4.866 125.530 120.500 0.274 0.000 2.389 165 R HA 0.124 4.464 4.340 0.000 0.000 0.295 165 R C 0.650 176.862 176.300 -0.147 0.000 1.075 165 R CA -0.085 56.003 56.100 -0.021 0.000 1.005 165 R CB 0.521 30.716 30.300 -0.174 0.000 0.987 165 R HN 0.768 nan 8.270 nan 0.000 0.452 166 L N 3.062 124.128 121.223 -0.262 0.000 2.249 166 L HA 0.216 4.556 4.340 0.000 0.000 0.207 166 L C 1.452 178.199 176.870 -0.206 0.000 1.090 166 L CA 0.596 55.288 54.840 -0.247 0.000 0.802 166 L CB -0.185 41.702 42.059 -0.288 0.000 0.947 166 L HN 0.805 nan 8.230 nan 0.000 0.453 167 G N -0.496 108.164 108.800 -0.234 0.000 2.543 167 G HA2 0.269 4.229 3.960 0.000 0.000 0.267 167 G HA3 0.269 4.229 3.960 0.000 0.000 0.267 167 G C 0.725 175.523 174.900 -0.170 0.000 1.406 167 G CA 0.537 45.526 45.100 -0.186 0.000 1.048 167 G HN 0.157 nan 8.290 nan 0.000 0.548 168 T N -2.146 112.323 114.554 -0.141 0.000 3.044 168 T HA 0.246 4.596 4.350 0.000 0.000 0.260 168 T C 0.288 174.917 174.700 -0.118 0.000 1.019 168 T CA -0.116 61.921 62.100 -0.105 0.000 0.921 168 T CB 0.101 68.928 68.868 -0.068 0.000 1.053 168 T HN 0.363 nan 8.240 nan 0.000 0.533 169 E N 1.826 121.921 120.200 -0.175 0.000 2.452 169 E HA 0.151 4.501 4.350 0.000 0.000 0.261 169 E C 0.962 177.447 176.600 -0.192 0.000 0.987 169 E CA 0.152 56.450 56.400 -0.169 0.000 0.926 169 E CB 0.686 30.268 29.700 -0.196 0.000 0.934 169 E HN 0.285 nan 8.360 nan 0.000 0.452 170 K N 1.929 122.285 120.400 -0.074 0.000 2.354 170 K HA 0.046 4.366 4.320 0.000 0.000 0.194 170 K C -0.231 176.425 176.600 0.094 0.000 1.045 170 K CA 0.216 56.528 56.287 0.043 0.000 1.026 170 K CB 0.362 32.902 32.500 0.065 0.000 0.866 170 K HN 0.432 nan 8.250 nan 0.000 0.530 171 E N 1.025 121.235 120.200 0.016 0.000 2.390 171 E HA -0.004 4.346 4.350 0.000 0.000 0.261 171 E C 1.209 177.864 176.600 0.092 0.000 1.076 171 E CA -0.157 56.279 56.400 0.060 0.000 0.905 171 E CB 0.976 30.698 29.700 0.037 0.000 0.984 171 E HN -0.262 nan 8.360 nan 0.000 0.427 172 V N 1.162 121.167 119.914 0.152 0.000 2.261 172 V HA -0.203 3.917 4.120 0.000 0.000 0.246 172 V C 0.981 177.189 176.094 0.189 0.000 1.047 172 V CA 1.661 64.060 62.300 0.164 0.000 1.015 172 V CB -0.365 31.457 31.823 -0.002 0.000 0.642 172 V HN 0.698 nan 8.190 nan 0.000 0.446 173 E N 0.792 121.129 120.200 0.228 0.000 2.003 173 E HA 0.314 4.664 4.350 0.000 0.000 0.279 173 E C -1.406 175.305 176.600 0.185 0.000 1.132 173 E CA -0.095 56.495 56.400 0.317 0.000 0.888 173 E CB 0.575 30.441 29.700 0.277 0.000 1.056 173 E HN 0.253 nan 8.360 nan 0.000 0.399 174 V N 6.855 126.909 119.914 0.234 0.000 2.462 174 V HA 0.208 4.328 4.120 0.000 0.000 0.288 174 V C -0.188 176.066 176.094 0.267 0.000 1.020 174 V CA -0.922 61.477 62.300 0.164 0.000 0.857 174 V CB 1.134 32.994 31.823 0.060 0.000 1.013 174 V HN 0.652 nan 8.190 nan 0.000 0.431 175 I N 4.022 124.690 120.570 0.163 0.000 2.588 175 I HA 0.680 4.850 4.170 0.000 0.000 0.283 175 I C 0.951 177.190 176.117 0.203 0.000 1.119 175 I CA 0.838 62.237 61.300 0.166 0.000 1.419 175 I CB 0.603 38.634 38.000 0.053 0.000 1.394 175 I HN 0.821 nan 8.210 nan 0.000 0.562 176 G N 3.527 112.491 108.800 0.273 0.000 2.325 176 G HA2 0.516 4.476 3.960 0.000 0.000 0.297 176 G HA3 0.516 4.476 3.960 0.000 0.000 0.297 176 G C -0.650 174.466 174.900 0.361 0.000 1.448 176 G CA -0.169 45.097 45.100 0.278 0.000 0.838 176 G HN 0.866 nan 8.290 nan 0.000 0.579 177 G N -1.084 107.919 108.800 0.340 0.000 3.099 177 G HA2 0.680 4.640 3.960 0.000 0.000 0.151 177 G HA3 0.680 4.640 3.960 0.000 0.000 0.151 177 G C 1.431 176.679 174.900 0.580 0.000 1.265 177 G CA 0.709 46.075 45.100 0.443 0.000 0.981 177 G HN 1.691 nan 8.290 nan 0.000 0.601 178 A N 0.181 123.274 122.820 0.456 0.000 2.172 178 A HA 0.041 4.361 4.320 0.000 0.000 0.216 178 A C 1.829 179.543 177.584 0.216 0.000 1.154 178 A CA 2.033 54.220 52.037 0.249 0.000 0.701 178 A CB -0.515 18.391 19.000 -0.157 0.000 0.789 178 A HN 0.588 nan 8.150 nan 0.000 0.465 179 D N -0.339 120.162 120.400 0.168 0.000 2.269 179 D HA -0.112 4.528 4.640 0.000 0.000 0.208 179 D C 1.368 177.690 176.300 0.037 0.000 0.963 179 D CA 1.043 55.098 54.000 0.092 0.000 0.864 179 D CB -0.150 40.688 40.800 0.064 0.000 0.936 179 D HN 0.458 nan 8.370 nan 0.000 0.505 180 K N -1.481 118.953 120.400 0.057 0.000 2.412 180 K HA 0.128 4.448 4.320 0.000 0.000 0.202 180 K C -0.475 175.897 176.600 -0.381 0.000 1.102 180 K CA -0.031 56.142 56.287 -0.190 0.000 1.027 180 K CB 1.198 33.552 32.500 -0.243 0.000 0.931 180 K HN 0.083 nan 8.250 nan 0.000 0.557 181 Y N -0.333 120.088 120.300 0.201 0.000 2.534 181 Y HA 0.338 4.888 4.550 0.000 0.000 0.345 181 Y C -0.541 175.676 175.900 0.528 0.000 1.031 181 Y CA -0.910 57.364 58.100 0.290 0.000 1.022 181 Y CB 1.685 40.331 38.460 0.310 0.000 1.292 181 Y HN -0.079 nan 8.280 nan 0.000 0.459 182 H N 0.408 119.741 119.070 0.439 0.000 2.529 182 H HA 0.437 4.993 4.556 0.000 0.000 0.348 182 H C -0.693 174.877 175.328 0.405 0.000 1.079 182 H CA -1.120 55.125 56.048 0.329 0.000 1.198 182 H CB 1.800 31.646 29.762 0.141 0.000 1.521 182 H HN 0.698 nan 8.280 nan 0.000 0.514 183 S N 2.467 118.494 115.700 0.545 0.000 2.533 183 S HA 0.327 4.798 4.470 0.000 0.000 0.282 183 S C 0.304 175.035 174.600 0.218 0.000 1.304 183 S CA -0.713 57.710 58.200 0.371 0.000 1.063 183 S CB 0.561 63.984 63.200 0.372 0.000 0.881 183 S HN 0.448 nan 8.310 nan 0.000 0.493 184 V N -0.470 119.575 119.914 0.218 0.000 3.049 184 V HA 0.736 4.856 4.120 0.000 0.000 0.309 184 V C 0.424 176.645 176.094 0.212 0.000 1.148 184 V CA -1.294 61.121 62.300 0.192 0.000 0.990 184 V CB 0.536 32.512 31.823 0.254 0.000 1.039 184 V HN 1.319 nan 8.190 nan 0.000 0.430 185 C N 2.343 121.745 119.300 0.170 0.000 2.553 185 C HA 0.568 5.028 4.460 0.000 0.000 0.345 185 C C 2.014 177.220 174.990 0.361 0.000 1.369 185 C CA 0.180 59.324 59.018 0.210 0.000 2.447 185 C CB 0.604 28.417 27.740 0.121 0.000 2.358 185 C HN 1.238 nan 8.230 nan 0.000 0.676 186 R N -0.153 120.590 120.500 0.404 0.000 2.083 186 R HA -0.085 4.255 4.340 0.000 0.000 0.237 186 R C 2.084 178.573 176.300 0.315 0.000 1.137 186 R CA 1.918 58.208 56.100 0.316 0.000 0.951 186 R CB -0.452 30.032 30.300 0.307 0.000 0.851 186 R HN 0.882 nan 8.270 nan 0.000 0.434 187 L N -0.003 121.370 121.223 0.250 0.000 2.012 187 L HA -0.273 4.067 4.340 0.000 0.000 0.210 187 L C 2.761 179.748 176.870 0.195 0.000 1.073 187 L CA 1.442 56.412 54.840 0.217 0.000 0.748 187 L CB -0.481 41.661 42.059 0.139 0.000 0.891 187 L HN 0.413 nan 8.230 nan 0.000 0.431 188 C N -1.566 117.826 119.300 0.152 0.000 2.435 188 C HA -0.190 4.270 4.460 0.000 0.000 0.279 188 C C 2.695 177.740 174.990 0.091 0.000 1.321 188 C CA 0.059 59.140 59.018 0.105 0.000 1.752 188 C CB -0.912 26.870 27.740 0.069 0.000 1.959 188 C HN 0.506 nan 8.230 nan 0.000 0.500 189 Y N 0.404 120.687 120.300 -0.028 0.000 2.207 189 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 189 Y C 1.732 177.456 175.900 -0.294 0.000 1.156 189 Y CA 1.761 59.733 58.100 -0.213 0.000 1.182 189 Y CB -0.315 37.867 38.460 -0.462 0.000 0.979 189 Y HN 0.324 nan 8.280 nan 0.000 0.521 190 F N 0.299 120.297 119.950 0.080 0.000 2.727 190 F HA 0.223 4.750 4.527 0.000 0.000 0.302 190 F C 1.317 177.104 175.800 -0.022 0.000 1.097 190 F CA -0.192 57.815 58.000 0.011 0.000 1.330 190 F CB -0.379 38.667 39.000 0.076 0.000 1.084 190 F HN -0.212 nan 8.300 nan 0.000 0.578 191 K N 0.000 120.468 120.400 0.113 0.000 2.780 191 K HA 0.000 4.320 4.320 0.000 0.000 0.191 191 K CA 0.000 56.333 56.287 0.076 0.000 0.838 191 K CB 0.000 32.531 32.500 0.052 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543