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 3kwk_1_A DATA FIRST_RESID 32 DATA SEQUENCE TGNAALDNIF ERKSVRTYLN KGVEKEKIDL XLRAGXSAPS GKDVRPWEFV DATA SEQUENCE VVSDRAKLDS XAAALPYAKX LTQARNAIIV CGDSARSFYW YLDCSAAAQN DATA SEQUENCE ILLAAESXGL GAVWTAAYPY EDRXEVVRKY THLPENILPL CVIPFGYPAT DATA SEQUENCE KEQPKQKYDE KKIHYNQY 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.718 174.700 0.030 0.000 1.109 32 T CA 0.000 62.113 62.100 0.022 0.000 1.349 32 T CB 0.000 68.880 68.868 0.020 0.000 0.612 33 G N 2.022 110.847 108.800 0.042 0.000 2.699 33 G HA2 0.502 4.462 3.960 0.000 0.000 0.246 33 G HA3 0.502 4.462 3.960 0.000 0.000 0.246 33 G C -0.119 174.794 174.900 0.021 0.000 1.219 33 G CA 0.197 45.328 45.100 0.053 0.000 0.866 33 G HN 0.816 nan 8.290 nan 0.000 0.572 34 N N -2.868 115.832 118.700 0.000 0.000 3.179 34 N HA 0.482 5.222 4.740 0.000 0.000 0.250 34 N C 0.600 176.086 175.510 -0.040 0.000 1.507 34 N CA -0.041 52.998 53.050 -0.018 0.000 0.883 34 N CB 0.815 39.286 38.487 -0.026 0.000 1.435 34 N HN 0.568 nan 8.380 nan 0.000 0.532 35 A N -0.311 122.487 122.820 -0.038 0.000 1.969 35 A HA 0.195 4.515 4.320 0.000 0.000 0.218 35 A C 2.069 179.606 177.584 -0.078 0.000 1.169 35 A CA 2.014 54.025 52.037 -0.044 0.000 0.635 35 A CB -1.453 17.530 19.000 -0.030 0.000 0.810 35 A HN 0.880 nan 8.150 nan 0.000 0.445 36 A N -0.029 122.737 122.820 -0.090 0.000 1.877 36 A HA -0.057 4.263 4.320 0.000 0.000 0.216 36 A C 2.157 179.615 177.584 -0.211 0.000 1.186 36 A CA 1.497 53.463 52.037 -0.119 0.000 0.620 36 A CB -0.624 18.318 19.000 -0.097 0.000 0.822 36 A HN 0.464 nan 8.150 nan 0.000 0.443 37 L N -0.489 120.572 121.223 -0.269 0.000 2.046 37 L HA -0.205 4.135 4.340 0.000 0.000 0.208 37 L C 2.149 178.590 176.870 -0.714 0.000 1.077 37 L CA 1.449 55.941 54.840 -0.579 0.000 0.747 37 L CB -0.720 41.069 42.059 -0.448 0.000 0.896 37 L HN 0.318 nan 8.230 nan 0.000 0.432 38 D N -0.238 119.995 120.400 -0.278 0.000 2.123 38 D HA -0.234 4.406 4.640 0.000 0.000 0.196 38 D C 1.919 178.168 176.300 -0.086 0.000 0.992 38 D CA 1.238 55.187 54.000 -0.084 0.000 0.833 38 D CB -0.395 40.404 40.800 -0.002 0.000 0.954 38 D HN 0.351 nan 8.370 nan 0.000 0.455 39 N N 0.649 119.279 118.700 -0.118 0.000 2.142 39 N HA -0.118 4.622 4.740 0.000 0.000 0.186 39 N C 2.075 177.539 175.510 -0.077 0.000 1.023 39 N CA 0.569 53.577 53.050 -0.070 0.000 0.852 39 N CB -0.042 38.404 38.487 -0.069 0.000 0.998 39 N HN 0.155 nan 8.380 nan 0.000 0.424 40 I N 0.432 120.891 120.570 -0.185 0.000 2.208 40 I HA -0.258 3.912 4.170 0.000 0.000 0.245 40 I C 1.585 177.707 176.117 0.008 0.000 1.097 40 I CA 1.068 62.278 61.300 -0.149 0.000 1.363 40 I CB -0.291 37.540 38.000 -0.282 0.000 1.051 40 I HN 0.069 nan 8.210 nan 0.000 0.413 41 F N 0.724 120.686 119.950 0.021 0.000 2.325 41 F HA -0.081 4.446 4.527 0.000 0.000 0.299 41 F C 2.315 178.129 175.800 0.023 0.000 1.090 41 F CA 0.862 58.876 58.000 0.022 0.000 1.392 41 F CB -0.822 38.187 39.000 0.015 0.000 1.053 41 F HN 0.127 nan 8.300 nan 0.000 0.521 42 E N -0.405 119.899 120.200 0.174 0.000 2.447 42 E HA 0.000 4.350 4.350 0.000 0.000 0.195 42 E C 1.003 177.655 176.600 0.086 0.000 1.028 42 E CA -0.243 56.226 56.400 0.115 0.000 0.876 42 E CB 0.238 29.989 29.700 0.085 0.000 0.885 42 E HN 0.079 nan 8.360 nan 0.000 0.500 43 R N 2.642 123.190 120.500 0.080 0.000 2.570 43 R HA -0.009 4.331 4.340 0.000 0.000 0.277 43 R C -0.288 176.060 176.300 0.080 0.000 1.039 43 R CA 0.543 56.686 56.100 0.071 0.000 1.065 43 R CB 0.374 30.712 30.300 0.063 0.000 0.964 43 R HN -0.138 nan 8.270 nan 0.000 0.428 44 K N 1.680 122.127 120.400 0.078 0.000 2.533 44 K HA 0.225 4.545 4.320 0.000 0.000 0.272 44 K C -1.405 175.248 176.600 0.089 0.000 0.985 44 K CA -0.695 55.637 56.287 0.076 0.000 0.876 44 K CB 1.407 33.945 32.500 0.064 0.000 1.452 44 K HN 0.398 nan 8.250 nan 0.000 0.439 45 S N 0.574 116.326 115.700 0.086 0.000 2.481 45 S HA 0.312 4.782 4.470 0.000 0.000 0.276 45 S C -0.350 174.306 174.600 0.093 0.000 1.247 45 S CA -0.612 57.651 58.200 0.106 0.000 1.053 45 S CB 0.306 63.562 63.200 0.094 0.000 0.925 45 S HN 0.330 nan 8.310 nan 0.000 0.491 46 V N 5.481 125.471 119.914 0.126 0.000 2.448 46 V HA 0.426 4.546 4.120 0.000 0.000 0.295 46 V C 0.612 176.727 176.094 0.036 0.000 1.025 46 V CA -0.644 61.704 62.300 0.079 0.000 0.859 46 V CB 1.596 33.502 31.823 0.139 0.000 0.988 46 V HN 0.858 nan 8.190 nan 0.000 0.431 47 R N 1.834 122.248 120.500 -0.144 0.000 2.535 47 R HA 0.234 4.574 4.340 0.000 0.000 0.323 47 R C 0.070 176.065 176.300 -0.507 0.000 0.979 47 R CA 0.037 56.011 56.100 -0.209 0.000 1.120 47 R CB 1.038 31.310 30.300 -0.047 0.000 1.306 47 R HN 0.798 nan 8.270 nan 0.000 0.540 48 T N -2.056 112.047 114.554 -0.752 0.000 2.912 48 T HA 0.588 4.938 4.350 0.000 0.000 0.299 48 T C -1.013 173.193 174.700 -0.823 0.000 1.052 48 T CA -0.708 60.976 62.100 -0.694 0.000 0.996 48 T CB 1.570 70.275 68.868 -0.270 0.000 1.070 48 T HN -0.027 nan 8.240 nan 0.000 0.465 49 Y N 0.692 121.014 120.300 0.036 0.000 2.512 49 Y HA 0.614 5.164 4.550 0.000 0.000 0.348 49 Y C 0.137 176.067 175.900 0.050 0.000 0.990 49 Y CA -1.686 56.443 58.100 0.047 0.000 1.033 49 Y CB 1.311 39.785 38.460 0.023 0.000 1.259 49 Y HN 0.643 nan 8.280 nan 0.000 0.461 50 L N 1.895 123.256 121.223 0.230 0.000 2.473 50 L HA 0.115 4.455 4.340 0.000 0.000 0.268 50 L C 0.585 177.540 176.870 0.143 0.000 1.215 50 L CA -0.238 54.693 54.840 0.152 0.000 0.823 50 L CB 0.349 42.493 42.059 0.141 0.000 1.099 50 L HN 0.647 nan 8.230 nan 0.000 0.483 51 N N 2.876 121.628 118.700 0.086 0.000 2.968 51 N HA 0.132 4.872 4.740 0.000 0.000 0.271 51 N C -1.178 174.364 175.510 0.053 0.000 1.174 51 N CA -0.204 52.884 53.050 0.063 0.000 1.096 51 N CB -0.209 38.301 38.487 0.039 0.000 1.403 51 N HN 0.565 nan 8.380 nan 0.000 0.522 52 K N -0.502 119.944 120.400 0.076 0.000 2.562 52 K HA 0.581 4.901 4.320 0.000 0.000 0.267 52 K C -0.087 176.577 176.600 0.107 0.000 0.938 52 K CA -1.209 55.121 56.287 0.072 0.000 0.840 52 K CB 0.471 33.000 32.500 0.048 0.000 1.390 52 K HN 0.075 nan 8.250 nan 0.000 0.428 53 G N 0.781 109.631 108.800 0.083 0.000 2.634 53 G HA2 0.430 4.391 3.960 0.000 0.000 0.255 53 G HA3 0.430 4.391 3.960 0.000 0.000 0.255 53 G C -0.815 174.194 174.900 0.182 0.000 1.205 53 G CA -0.772 44.376 45.100 0.081 0.000 0.884 53 G HN 0.310 nan 8.290 nan 0.000 0.549 54 V N 0.624 120.612 119.914 0.124 0.000 2.459 54 V HA 0.232 4.352 4.120 0.000 0.000 0.295 54 V C -0.190 175.983 176.094 0.131 0.000 1.029 54 V CA -0.815 61.582 62.300 0.161 0.000 0.874 54 V CB 1.578 33.467 31.823 0.110 0.000 0.985 54 V HN 0.799 nan 8.190 nan 0.000 0.438 55 E N 2.691 122.978 120.200 0.144 0.000 2.529 55 E HA -0.039 4.311 4.350 0.000 0.000 0.259 55 E C 1.099 177.735 176.600 0.061 0.000 0.966 55 E CA 0.237 56.693 56.400 0.092 0.000 0.937 55 E CB 0.432 30.188 29.700 0.092 0.000 0.923 55 E HN 0.612 nan 8.360 nan 0.000 0.468 56 K N 3.381 123.806 120.400 0.043 0.000 2.113 56 K HA -0.298 4.022 4.320 0.000 0.000 0.208 56 K C 1.717 178.321 176.600 0.006 0.000 1.047 56 K CA 1.829 58.132 56.287 0.027 0.000 0.928 56 K CB 0.106 32.617 32.500 0.019 0.000 0.716 56 K HN 0.637 nan 8.250 nan 0.000 0.446 57 E N 0.595 120.798 120.200 0.004 0.000 2.110 57 E HA -0.211 4.139 4.350 0.000 0.000 0.193 57 E C 1.630 178.210 176.600 -0.033 0.000 0.988 57 E CA 1.276 57.668 56.400 -0.013 0.000 0.804 57 E CB 0.165 29.862 29.700 -0.004 0.000 0.745 57 E HN 0.292 nan 8.360 nan 0.000 0.458 58 K N 0.205 120.591 120.400 -0.024 0.000 2.025 58 K HA -0.107 4.213 4.320 0.000 0.000 0.207 58 K C 2.249 178.778 176.600 -0.119 0.000 1.049 58 K CA 1.382 57.632 56.287 -0.062 0.000 0.933 58 K CB -0.134 32.341 32.500 -0.042 0.000 0.714 58 K HN 0.217 nan 8.250 nan 0.000 0.438 59 I N 1.708 122.229 120.570 -0.082 0.000 2.208 59 I HA -0.296 3.874 4.170 0.000 0.000 0.245 59 I C 1.692 177.716 176.117 -0.154 0.000 1.097 59 I CA 1.221 62.443 61.300 -0.129 0.000 1.363 59 I CB -0.390 37.616 38.000 0.009 0.000 1.051 59 I HN 0.143 nan 8.210 nan 0.000 0.413 60 D N 1.082 121.420 120.400 -0.102 0.000 2.123 60 D HA -0.053 4.587 4.640 0.000 0.000 0.196 60 D C 1.297 177.510 176.300 -0.145 0.000 0.992 60 D CA 0.928 54.863 54.000 -0.108 0.000 0.833 60 D CB -0.279 40.481 40.800 -0.067 0.000 0.954 60 D HN 0.201 nan 8.370 nan 0.000 0.455 64 R N 1.218 121.532 120.500 -0.310 0.000 2.091 64 R HA -0.109 4.231 4.340 0.000 0.000 0.238 64 R C 2.171 178.316 176.300 -0.259 0.000 1.136 64 R CA 1.809 57.770 56.100 -0.233 0.000 0.959 64 R CB -0.334 29.874 30.300 -0.153 0.000 0.856 64 R HN 0.457 nan 8.270 nan 0.000 0.437 65 A N 1.213 123.873 122.820 -0.268 0.000 1.877 65 A HA -0.042 4.278 4.320 0.000 0.000 0.216 65 A C 1.559 178.952 177.584 -0.318 0.000 1.186 65 A CA 1.454 53.343 52.037 -0.246 0.000 0.620 65 A CB -1.117 17.755 19.000 -0.213 0.000 0.822 65 A HN 0.440 nan 8.150 nan 0.000 0.443 69 A N 3.470 126.134 122.820 -0.260 0.000 2.492 69 A HA 0.515 4.835 4.320 0.000 0.000 0.236 69 A C -1.811 175.847 177.584 0.124 0.000 1.078 69 A CA -0.298 51.673 52.037 -0.109 0.000 0.773 69 A CB -0.558 18.326 19.000 -0.194 0.000 1.023 69 A HN 0.238 nan 8.150 nan 0.000 0.504 70 P HA 0.309 nan 4.420 nan 0.000 0.273 70 P C -0.501 176.921 177.300 0.203 0.000 1.250 70 P CA -0.160 63.014 63.100 0.122 0.000 0.793 70 P CB 1.103 32.828 31.700 0.043 0.000 1.011 71 S N -0.560 115.186 115.700 0.078 0.000 2.603 71 S HA 0.510 4.980 4.470 0.000 0.000 0.274 71 S C -0.186 174.301 174.600 -0.187 0.000 1.168 71 S CA -0.583 57.600 58.200 -0.027 0.000 0.963 71 S CB 0.363 63.503 63.200 -0.100 0.000 1.078 71 S HN 0.684 nan 8.310 nan 0.000 0.477 72 G N 3.060 111.647 108.800 -0.356 0.000 2.202 72 G HA2 0.251 4.211 3.960 0.000 0.000 0.251 72 G HA3 0.251 4.211 3.960 0.000 0.000 0.251 72 G C 0.339 175.044 174.900 -0.325 0.000 1.219 72 G CA 0.198 44.892 45.100 -0.676 0.000 0.943 72 G HN 1.065 nan 8.290 nan 0.000 0.465 73 K N 1.273 121.534 120.400 -0.231 0.000 3.193 73 K HA -0.250 4.070 4.320 0.000 0.000 0.294 73 K C 0.639 177.177 176.600 -0.103 0.000 1.185 73 K CA 0.904 57.127 56.287 -0.106 0.000 0.866 73 K CB -0.723 31.752 32.500 -0.042 0.000 1.227 73 K HN 0.784 nan 8.250 nan 0.000 0.467 74 D N -0.476 119.851 120.400 -0.121 0.000 2.737 74 D HA -0.176 4.464 4.640 0.000 0.000 0.233 74 D C 0.591 176.804 176.300 -0.145 0.000 1.155 74 D CA 1.079 55.016 54.000 -0.105 0.000 0.667 74 D CB -0.801 39.965 40.800 -0.057 0.000 1.060 74 D HN 0.211 nan 8.370 nan 0.000 0.427 75 V N 0.326 120.123 119.914 -0.195 0.000 2.453 75 V HA -0.109 4.011 4.120 0.000 0.000 0.247 75 V C 1.463 177.337 176.094 -0.367 0.000 1.048 75 V CA 1.753 63.918 62.300 -0.226 0.000 1.049 75 V CB -0.428 31.274 31.823 -0.201 0.000 0.672 75 V HN 0.601 nan 8.190 nan 0.000 0.457 76 R N -1.038 119.090 120.500 -0.619 0.000 3.201 76 R HA -0.134 4.206 4.340 0.000 0.000 0.254 76 R C -1.974 173.610 176.300 -1.192 0.000 0.978 76 R CA 0.627 55.989 56.100 -1.231 0.000 0.661 76 R CB -1.852 28.060 30.300 -0.646 0.000 1.170 76 R HN 0.471 nan 8.270 nan 0.000 0.430 77 P HA -0.091 nan 4.420 nan 0.000 0.249 77 P C 0.074 177.160 177.300 -0.357 0.000 1.229 77 P CA 0.330 63.148 63.100 -0.469 0.000 0.788 77 P CB 0.013 31.583 31.700 -0.216 0.000 1.072 78 W N 1.351 122.592 121.300 -0.098 0.000 2.158 78 W HA 0.482 5.142 4.660 0.000 0.000 0.339 78 W C -0.056 176.222 176.519 -0.402 0.000 1.294 78 W CA -0.401 56.766 57.345 -0.297 0.000 1.231 78 W CB -0.154 29.087 29.460 -0.365 0.000 1.143 78 W HN -0.179 nan 8.180 nan 0.000 0.571 79 E N 2.213 122.215 120.200 -0.330 0.000 2.275 79 E HA 0.379 4.729 4.350 0.000 0.000 0.270 79 E C -1.695 174.595 176.600 -0.517 0.000 0.882 79 E CA -1.015 55.214 56.400 -0.285 0.000 0.758 79 E CB 1.875 31.499 29.700 -0.128 0.000 1.195 79 E HN 0.370 nan 8.360 nan 0.000 0.419 80 F N 0.588 120.589 119.950 0.084 0.000 2.482 80 F HA 0.384 4.911 4.527 0.000 0.000 0.331 80 F C 0.162 175.986 175.800 0.039 0.000 1.115 80 F CA -1.045 56.981 58.000 0.044 0.000 0.955 80 F CB 1.603 40.607 39.000 0.007 0.000 1.136 80 F HN 0.026 nan 8.300 nan 0.000 0.452 81 V N 4.242 124.268 119.914 0.187 0.000 2.347 81 V HA 0.358 4.478 4.120 0.000 0.000 0.280 81 V C -0.330 175.849 176.094 0.141 0.000 1.021 81 V CA -0.867 61.514 62.300 0.135 0.000 0.847 81 V CB 1.400 33.284 31.823 0.101 0.000 0.990 81 V HN 0.514 nan 8.190 nan 0.000 0.444 82 V N 6.182 126.169 119.914 0.122 0.000 2.368 82 V HA 0.294 4.414 4.120 0.000 0.000 0.266 82 V C 0.089 176.236 176.094 0.087 0.000 1.045 82 V CA -0.354 62.015 62.300 0.114 0.000 0.899 82 V CB 1.442 33.321 31.823 0.094 0.000 1.006 82 V HN 0.619 nan 8.190 nan 0.000 0.470 83 V N 4.667 124.629 119.914 0.080 0.000 2.347 83 V HA 0.309 4.429 4.120 0.000 0.000 0.280 83 V C 0.739 176.837 176.094 0.006 0.000 1.021 83 V CA 0.131 62.459 62.300 0.046 0.000 0.847 83 V CB 1.395 33.245 31.823 0.045 0.000 0.990 83 V HN 0.930 nan 8.190 nan 0.000 0.444 84 S N 1.585 117.285 115.700 0.000 0.000 2.520 84 S HA 0.065 4.535 4.470 0.000 0.000 0.219 84 S C 0.711 175.296 174.600 -0.024 0.000 1.028 84 S CA -0.225 57.959 58.200 -0.027 0.000 0.921 84 S CB 0.109 63.301 63.200 -0.014 0.000 0.844 84 S HN 0.894 nan 8.310 nan 0.000 0.495 85 D N 2.041 122.438 120.400 -0.006 0.000 2.412 85 D HA 0.021 4.661 4.640 0.000 0.000 0.257 85 D C 1.169 177.459 176.300 -0.017 0.000 1.217 85 D CA 0.033 54.032 54.000 -0.002 0.000 0.897 85 D CB 0.727 41.538 40.800 0.018 0.000 1.132 85 D HN -0.041 nan 8.370 nan 0.000 0.493 86 R N 4.256 124.743 120.500 -0.020 0.000 2.096 86 R HA -0.198 4.142 4.340 0.000 0.000 0.240 86 R C 1.958 178.238 176.300 -0.034 0.000 1.139 86 R CA 2.297 58.380 56.100 -0.028 0.000 0.952 86 R CB -0.651 29.637 30.300 -0.020 0.000 0.854 86 R HN 0.532 nan 8.270 nan 0.000 0.436 87 A N 0.337 123.144 122.820 -0.021 0.000 1.933 87 A HA -0.153 4.167 4.320 0.000 0.000 0.218 87 A C 2.036 179.578 177.584 -0.069 0.000 1.175 87 A CA 1.735 53.755 52.037 -0.028 0.000 0.628 87 A CB -0.411 18.592 19.000 0.006 0.000 0.814 87 A HN 0.395 nan 8.150 nan 0.000 0.444 88 K N -0.490 119.881 120.400 -0.048 0.000 2.057 88 K HA 0.003 4.323 4.320 0.000 0.000 0.206 88 K C 1.883 178.379 176.600 -0.173 0.000 1.050 88 K CA 1.222 57.448 56.287 -0.101 0.000 0.935 88 K CB -0.359 32.155 32.500 0.024 0.000 0.715 88 K HN 0.453 nan 8.250 nan 0.000 0.439 89 L N 1.149 122.314 121.223 -0.096 0.000 2.012 89 L HA -0.252 4.088 4.340 0.000 0.000 0.210 89 L C 1.849 178.655 176.870 -0.108 0.000 1.073 89 L CA 1.251 56.039 54.840 -0.087 0.000 0.748 89 L CB -0.405 41.616 42.059 -0.064 0.000 0.891 89 L HN 0.180 nan 8.230 nan 0.000 0.431 90 D N -0.559 119.778 120.400 -0.106 0.000 2.149 90 D HA -0.047 4.593 4.640 0.000 0.000 0.201 90 D C 1.380 177.592 176.300 -0.147 0.000 0.972 90 D CA 0.511 54.454 54.000 -0.096 0.000 0.835 90 D CB -0.037 40.723 40.800 -0.067 0.000 0.966 90 D HN 0.149 nan 8.370 nan 0.000 0.476 94 A N 0.413 123.190 122.820 -0.071 0.000 1.930 94 A HA 0.362 4.682 4.320 0.000 0.000 0.217 94 A C 2.175 179.731 177.584 -0.046 0.000 1.175 94 A CA 2.453 54.457 52.037 -0.055 0.000 0.627 94 A CB -0.658 18.313 19.000 -0.049 0.000 0.815 94 A HN 1.563 nan 8.150 nan 0.000 0.443 95 A N -1.219 121.579 122.820 -0.037 0.000 2.095 95 A HA 0.479 4.799 4.320 0.000 0.000 0.212 95 A C 0.788 178.360 177.584 -0.020 0.000 1.162 95 A CA -0.004 52.030 52.037 -0.005 0.000 0.753 95 A CB -0.114 18.922 19.000 0.059 0.000 0.840 95 A HN 0.377 nan 8.150 nan 0.000 0.468 96 L N 0.648 121.851 121.223 -0.033 0.000 2.289 96 L HA 0.295 4.635 4.340 0.000 0.000 0.285 96 L C -1.453 175.345 176.870 -0.121 0.000 1.049 96 L CA -1.986 52.830 54.840 -0.039 0.000 0.804 96 L CB 1.796 43.863 42.059 0.013 0.000 1.195 96 L HN 0.067 nan 8.230 nan 0.000 0.428 97 P HA -0.117 nan 4.420 nan 0.000 0.222 97 P C 0.178 177.019 177.300 -0.764 0.000 1.153 97 P CA 1.263 64.046 63.100 -0.528 0.000 0.798 97 P CB 0.185 31.474 31.700 -0.684 0.000 0.796 98 Y N -1.001 119.285 120.300 -0.023 0.000 2.698 98 Y HA 0.587 5.138 4.550 0.000 0.000 0.261 98 Y C 1.000 176.924 175.900 0.041 0.000 1.104 98 Y CA -0.481 57.621 58.100 0.005 0.000 1.145 98 Y CB 0.134 38.594 38.460 -0.001 0.000 1.191 98 Y HN -0.087 nan 8.280 nan 0.000 0.564 99 A N -0.127 122.749 122.820 0.094 0.000 2.705 99 A HA 0.340 4.660 4.320 0.000 0.000 0.294 99 A C 0.432 178.051 177.584 0.059 0.000 1.039 99 A CA -0.547 51.551 52.037 0.102 0.000 1.005 99 A CB 0.019 19.079 19.000 0.099 0.000 1.192 99 A HN -0.084 nan 8.150 nan 0.000 0.513 103 T N -1.976 112.595 114.554 0.029 0.000 3.035 103 T HA -0.162 4.189 4.350 0.000 0.000 0.268 103 T C 1.246 175.966 174.700 0.034 0.000 1.109 103 T CA 1.409 63.517 62.100 0.013 0.000 1.119 103 T CB -0.099 68.772 68.868 0.004 0.000 0.900 103 T HN 0.604 nan 8.240 nan 0.000 0.503 104 Q N 0.437 120.287 119.800 0.083 0.000 2.217 104 Q HA 0.611 4.951 4.340 0.000 0.000 0.217 104 Q C 0.630 176.738 176.000 0.179 0.000 0.844 104 Q CA -0.393 55.482 55.803 0.120 0.000 0.957 104 Q CB 0.342 29.148 28.738 0.115 0.000 1.127 104 Q HN 0.478 nan 8.270 nan 0.000 0.503 105 A N 1.182 124.058 122.820 0.093 0.000 2.310 105 A HA 0.425 4.745 4.320 0.000 0.000 0.299 105 A C 0.651 178.127 177.584 -0.180 0.000 1.147 105 A CA -0.706 51.243 52.037 -0.145 0.000 0.818 105 A CB 0.770 19.601 19.000 -0.281 0.000 1.096 105 A HN 0.148 nan 8.150 nan 0.000 0.495 106 R N 0.993 121.338 120.500 -0.259 0.000 2.153 106 R HA 0.068 4.408 4.340 0.000 0.000 0.218 106 R C -0.273 175.863 176.300 -0.274 0.000 1.072 106 R CA 0.811 56.784 56.100 -0.212 0.000 0.990 106 R CB -0.174 30.017 30.300 -0.181 0.000 0.889 106 R HN 0.808 nan 8.270 nan 0.000 0.452 107 N N -0.979 117.430 118.700 -0.485 0.000 2.591 107 N HA 0.484 5.224 4.740 0.000 0.000 0.263 107 N C -1.556 173.633 175.510 -0.535 0.000 1.308 107 N CA -0.446 52.318 53.050 -0.477 0.000 0.837 107 N CB 2.455 40.607 38.487 -0.558 0.000 1.548 107 N HN -0.051 nan 8.380 nan 0.000 0.493 108 A N 0.743 123.480 122.820 -0.137 0.000 2.549 108 A HA 0.709 5.030 4.320 0.000 0.000 0.297 108 A C -1.207 176.522 177.584 0.241 0.000 1.061 108 A CA -0.567 51.522 52.037 0.086 0.000 0.690 108 A CB 1.172 20.195 19.000 0.038 0.000 1.287 108 A HN 0.564 nan 8.150 nan 0.000 0.402 109 I N 2.303 123.042 120.570 0.281 0.000 2.354 109 I HA 0.337 4.507 4.170 0.000 0.000 0.292 109 I C -0.604 175.598 176.117 0.141 0.000 0.989 109 I CA -0.315 61.091 61.300 0.178 0.000 1.188 109 I CB 1.426 39.472 38.000 0.077 0.000 1.342 109 I HN 0.469 nan 8.210 nan 0.000 0.457 110 I N 7.060 127.715 120.570 0.142 0.000 2.297 110 I HA 0.221 4.391 4.170 0.000 0.000 0.291 110 I C -0.258 175.925 176.117 0.111 0.000 1.033 110 I CA -0.698 60.668 61.300 0.110 0.000 1.253 110 I CB 1.195 39.255 38.000 0.099 0.000 1.396 110 I HN 0.198 nan 8.210 nan 0.000 0.476 111 V N 6.316 126.271 119.914 0.068 0.000 2.385 111 V HA 0.233 4.353 4.120 0.000 0.000 0.269 111 V C 0.150 176.234 176.094 -0.017 0.000 1.043 111 V CA -0.215 62.094 62.300 0.015 0.000 0.906 111 V CB 0.814 32.641 31.823 0.006 0.000 0.995 111 V HN 0.832 nan 8.190 nan 0.000 0.467 112 C N 3.342 122.578 119.300 -0.107 0.000 2.719 112 C HA 0.961 5.421 4.460 0.000 0.000 0.327 112 C C 0.716 175.670 174.990 -0.060 0.000 1.238 112 C CA -0.779 58.203 59.018 -0.060 0.000 1.727 112 C CB 1.707 29.385 27.740 -0.103 0.000 2.256 112 C HN 1.008 nan 8.230 nan 0.000 0.489 113 G N 0.106 108.842 108.800 -0.106 0.000 2.566 113 G HA2 0.515 4.475 3.960 0.000 0.000 0.311 113 G HA3 0.515 4.475 3.960 0.000 0.000 0.311 113 G C -1.539 173.147 174.900 -0.357 0.000 1.322 113 G CA -0.028 45.029 45.100 -0.073 0.000 0.969 113 G HN 0.703 nan 8.290 nan 0.000 0.490 114 D N 1.637 121.900 120.400 -0.227 0.000 2.435 114 D HA 0.126 4.767 4.640 0.000 0.000 0.230 114 D C 1.819 177.971 176.300 -0.247 0.000 1.215 114 D CA -0.049 53.806 54.000 -0.242 0.000 0.947 114 D CB 0.804 41.504 40.800 -0.168 0.000 1.048 114 D HN 0.256 nan 8.370 nan 0.000 0.512 115 S N 2.380 117.833 115.700 -0.412 0.000 2.507 115 S HA -0.119 4.351 4.470 0.000 0.000 0.235 115 S C 1.869 176.420 174.600 -0.082 0.000 0.988 115 S CA 0.577 58.594 58.200 -0.304 0.000 0.944 115 S CB 0.004 62.941 63.200 -0.437 0.000 0.762 115 S HN 0.389 nan 8.310 nan 0.000 0.526 116 A N 1.876 124.636 122.820 -0.101 0.000 2.014 116 A HA 0.143 4.463 4.320 0.000 0.000 0.218 116 A C 2.359 179.918 177.584 -0.041 0.000 1.163 116 A CA 0.639 52.644 52.037 -0.053 0.000 0.652 116 A CB -0.263 18.701 19.000 -0.060 0.000 0.808 116 A HN 0.519 nan 8.150 nan 0.000 0.449 117 R N -1.456 119.005 120.500 -0.066 0.000 2.282 117 R HA 0.188 4.528 4.340 0.000 0.000 0.195 117 R C -0.137 176.107 176.300 -0.092 0.000 0.909 117 R CA 0.665 56.719 56.100 -0.076 0.000 1.039 117 R CB 0.349 30.587 30.300 -0.102 0.000 1.015 117 R HN 0.356 nan 8.270 nan 0.000 0.513 118 S N 0.070 115.734 115.700 -0.060 0.000 2.603 118 S HA 0.181 4.651 4.470 0.000 0.000 0.274 118 S C -0.038 174.571 174.600 0.015 0.000 1.168 118 S CA -0.803 57.325 58.200 -0.120 0.000 0.963 118 S CB 0.707 63.863 63.200 -0.074 0.000 1.078 118 S HN 0.218 nan 8.310 nan 0.000 0.477 119 F N 2.965 122.883 119.950 -0.053 0.000 2.811 119 F HA 0.378 4.905 4.527 0.000 0.000 0.301 119 F C 0.412 176.028 175.800 -0.307 0.000 1.151 119 F CA -0.206 57.751 58.000 -0.071 0.000 1.412 119 F CB -0.652 38.261 39.000 -0.145 0.000 1.113 119 F HN 0.549 nan 8.300 nan 0.000 0.579 120 Y N 0.820 120.963 120.300 -0.262 0.000 2.461 120 Y HA 0.066 4.616 4.550 0.000 0.000 0.277 120 Y C 2.062 177.673 175.900 -0.481 0.000 1.182 120 Y CA -0.967 56.888 58.100 -0.407 0.000 1.276 120 Y CB -0.939 37.327 38.460 -0.324 0.000 1.087 120 Y HN 0.407 nan 8.280 nan 0.000 0.519 121 W N 0.817 122.012 121.300 -0.175 0.000 2.321 121 W HA -0.337 4.323 4.660 0.000 0.000 0.306 121 W C 1.178 177.653 176.519 -0.073 0.000 1.217 121 W CA 1.853 59.140 57.345 -0.097 0.000 1.257 121 W CB -1.654 27.781 29.460 -0.042 0.000 1.145 121 W HN 0.399 nan 8.180 nan 0.000 0.509 122 Y N -0.005 119.587 120.300 -1.178 0.000 2.439 122 Y HA 0.131 4.681 4.550 0.000 0.000 0.292 122 Y C 2.426 178.092 175.900 -0.390 0.000 1.130 122 Y CA 0.927 58.330 58.100 -1.162 0.000 1.254 122 Y CB -1.441 35.922 38.460 -1.828 0.000 1.000 122 Y HN -0.098 nan 8.280 nan 0.000 0.554 123 L N 0.227 121.154 121.223 -0.493 0.000 2.071 123 L HA -0.071 4.269 4.340 0.000 0.000 0.201 123 L C 2.018 178.873 176.870 -0.025 0.000 1.076 123 L CA 1.195 55.928 54.840 -0.177 0.000 0.755 123 L CB -0.638 41.294 42.059 -0.212 0.000 0.915 123 L HN 0.057 nan 8.230 nan 0.000 0.445 124 D N 0.218 120.615 120.400 -0.006 0.000 2.133 124 D HA -0.218 4.422 4.640 0.000 0.000 0.192 124 D C 2.229 178.688 176.300 0.264 0.000 1.001 124 D CA 1.579 55.680 54.000 0.168 0.000 0.844 124 D CB -0.586 40.330 40.800 0.192 0.000 0.944 124 D HN 0.340 nan 8.370 nan 0.000 0.447 125 C N 0.214 119.646 119.300 0.220 0.000 2.432 125 C HA 0.003 4.463 4.460 0.000 0.000 0.280 125 C C 2.931 177.973 174.990 0.087 0.000 1.353 125 C CA 0.414 59.557 59.018 0.209 0.000 1.766 125 C CB -0.847 27.032 27.740 0.231 0.000 1.924 125 C HN 0.284 nan 8.230 nan 0.000 0.509 126 S N 1.027 116.797 115.700 0.116 0.000 2.368 126 S HA -0.084 4.386 4.470 0.000 0.000 0.224 126 S C 2.199 176.915 174.600 0.194 0.000 1.029 126 S CA 1.296 59.631 58.200 0.224 0.000 0.988 126 S CB -0.350 63.077 63.200 0.377 0.000 0.838 126 S HN 0.720 nan 8.310 nan 0.000 0.462 127 A N 1.511 124.414 122.820 0.139 0.000 1.933 127 A HA 0.131 4.451 4.320 0.000 0.000 0.218 127 A C 2.326 179.928 177.584 0.029 0.000 1.175 127 A CA 1.641 53.735 52.037 0.095 0.000 0.628 127 A CB -0.996 18.053 19.000 0.081 0.000 0.814 127 A HN 0.503 nan 8.150 nan 0.000 0.444 128 A N -0.058 122.766 122.820 0.006 0.000 1.902 128 A HA 0.165 4.485 4.320 0.000 0.000 0.217 128 A C 2.510 180.058 177.584 -0.061 0.000 1.181 128 A CA 2.065 54.047 52.037 -0.093 0.000 0.623 128 A CB -1.034 17.929 19.000 -0.062 0.000 0.818 128 A HN 1.050 nan 8.150 nan 0.000 0.443 129 A N -0.923 121.860 122.820 -0.061 0.000 1.933 129 A HA -0.196 4.124 4.320 0.000 0.000 0.218 129 A C 2.156 179.730 177.584 -0.018 0.000 1.175 129 A CA 2.159 54.108 52.037 -0.147 0.000 0.628 129 A CB -0.493 18.171 19.000 -0.560 0.000 0.814 129 A HN 0.551 nan 8.150 nan 0.000 0.444 130 Q N 0.441 120.295 119.800 0.091 0.000 2.119 130 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 130 Q C 1.708 177.726 176.000 0.031 0.000 0.972 130 Q CA 2.051 57.937 55.803 0.138 0.000 0.847 130 Q CB -0.428 28.409 28.738 0.165 0.000 0.903 130 Q HN 0.614 nan 8.270 nan 0.000 0.433 131 N N 0.020 118.703 118.700 -0.029 0.000 2.104 131 N HA -0.128 4.612 4.740 0.000 0.000 0.190 131 N C 1.645 177.085 175.510 -0.118 0.000 1.024 131 N CA 1.517 54.516 53.050 -0.085 0.000 0.853 131 N CB -0.243 38.163 38.487 -0.136 0.000 1.008 131 N HN 0.369 nan 8.380 nan 0.000 0.424 132 I N 0.633 121.120 120.570 -0.138 0.000 2.179 132 I HA -0.235 3.935 4.170 0.000 0.000 0.242 132 I C 1.959 177.997 176.117 -0.131 0.000 1.088 132 I CA 0.815 62.005 61.300 -0.184 0.000 1.357 132 I CB -0.216 37.661 38.000 -0.205 0.000 1.051 132 I HN 0.083 nan 8.210 nan 0.000 0.409 133 L N 0.083 121.278 121.223 -0.047 0.000 2.083 133 L HA -0.222 4.118 4.340 0.000 0.000 0.209 133 L C 2.517 179.380 176.870 -0.011 0.000 1.083 133 L CA 1.292 56.136 54.840 0.006 0.000 0.752 133 L CB -0.539 41.579 42.059 0.099 0.000 0.899 133 L HN 0.282 nan 8.230 nan 0.000 0.433 134 L N -0.457 120.753 121.223 -0.022 0.000 2.056 134 L HA -0.165 4.176 4.340 0.000 0.000 0.207 134 L C 2.923 179.756 176.870 -0.061 0.000 1.078 134 L CA 1.075 55.896 54.840 -0.032 0.000 0.749 134 L CB -0.720 41.317 42.059 -0.036 0.000 0.901 134 L HN 0.228 nan 8.230 nan 0.000 0.433 135 A N 0.219 122.982 122.820 -0.095 0.000 1.883 135 A HA -0.221 4.099 4.320 0.000 0.000 0.217 135 A C 2.556 180.068 177.584 -0.121 0.000 1.186 135 A CA 1.899 53.865 52.037 -0.119 0.000 0.624 135 A CB -0.820 18.079 19.000 -0.168 0.000 0.822 135 A HN 0.403 nan 8.150 nan 0.000 0.444 136 A N -0.242 122.494 122.820 -0.140 0.000 1.873 136 A HA -0.240 4.080 4.320 0.000 0.000 0.218 136 A C 1.988 179.533 177.584 -0.066 0.000 1.193 136 A CA 2.394 54.350 52.037 -0.134 0.000 0.629 136 A CB -0.662 18.258 19.000 -0.133 0.000 0.826 136 A HN 0.580 nan 8.150 nan 0.000 0.447 137 E N 1.078 121.259 120.200 -0.031 0.000 2.085 137 E HA -0.106 4.244 4.350 0.000 0.000 0.194 137 E C 1.529 178.126 176.600 -0.006 0.000 0.994 137 E CA 1.189 57.589 56.400 -0.001 0.000 0.801 137 E CB -0.412 29.296 29.700 0.013 0.000 0.743 137 E HN 0.709 nan 8.360 nan 0.000 0.453 141 L N 0.553 121.742 121.223 -0.056 0.000 2.400 141 L HA 0.849 5.189 4.340 0.000 0.000 0.264 141 L C 0.808 177.690 176.870 0.020 0.000 1.061 141 L CA -0.886 53.877 54.840 -0.129 0.000 0.799 141 L CB 1.677 43.620 42.059 -0.193 0.000 1.240 141 L HN 0.091 nan 8.230 nan 0.000 0.461 142 G N -0.432 108.424 108.800 0.094 0.000 2.482 142 G HA2 0.772 4.732 3.960 0.000 0.000 0.317 142 G HA3 0.772 4.732 3.960 0.000 0.000 0.317 142 G C -1.570 173.483 174.900 0.255 0.000 1.241 142 G CA -0.273 44.943 45.100 0.192 0.000 0.967 142 G HN 0.801 nan 8.290 nan 0.000 0.482 143 A N -0.116 122.845 122.820 0.236 0.000 2.602 143 A HA 0.882 5.202 4.320 0.000 0.000 0.290 143 A C -1.568 176.166 177.584 0.251 0.000 1.114 143 A CA -0.703 51.484 52.037 0.250 0.000 0.683 143 A CB 1.955 21.040 19.000 0.141 0.000 1.281 143 A HN 1.993 nan 8.150 nan 0.000 0.416 144 V N 0.601 120.676 119.914 0.268 0.000 2.851 144 V HA 0.630 4.750 4.120 0.000 0.000 0.307 144 V C -1.841 174.444 176.094 0.317 0.000 1.129 144 V CA -0.561 61.901 62.300 0.269 0.000 0.932 144 V CB 1.842 33.813 31.823 0.248 0.000 1.024 144 V HN 1.169 nan 8.190 nan 0.000 0.426 145 W N 6.621 127.992 121.300 0.119 0.000 2.419 145 W HA 0.519 5.179 4.660 0.000 0.000 0.312 145 W C -0.037 176.561 176.519 0.132 0.000 1.323 145 W CA 0.312 57.732 57.345 0.124 0.000 1.293 145 W CB 0.791 30.317 29.460 0.110 0.000 1.324 145 W HN 0.817 nan 8.180 nan 0.000 0.512 146 T N 3.685 118.536 114.554 0.496 0.000 2.779 146 T HA 0.687 5.037 4.350 0.000 0.000 0.280 146 T C -0.082 174.901 174.700 0.473 0.000 0.987 146 T CA -0.791 61.564 62.100 0.425 0.000 0.966 146 T CB 1.287 70.321 68.868 0.277 0.000 0.933 146 T HN 0.639 nan 8.240 nan 0.000 0.442 147 A N 2.758 125.878 122.820 0.500 0.000 2.477 147 A HA 0.681 5.001 4.320 0.000 0.000 0.246 147 A C 1.174 179.001 177.584 0.406 0.000 1.078 147 A CA -0.051 52.305 52.037 0.531 0.000 0.770 147 A CB -0.204 19.113 19.000 0.529 0.000 1.011 147 A HN 1.374 nan 8.150 nan 0.000 0.494 148 A N 2.562 125.619 122.820 0.395 0.000 2.265 148 A HA 0.405 4.725 4.320 0.000 0.000 0.226 148 A C 0.712 178.540 177.584 0.406 0.000 1.937 148 A CA 0.151 52.394 52.037 0.343 0.000 0.771 148 A CB -1.020 18.142 19.000 0.270 0.000 1.421 148 A HN 1.075 nan 8.150 nan 0.000 0.570 149 Y N 2.744 123.222 120.300 0.296 0.000 2.904 149 Y HA 0.097 4.647 4.550 0.000 0.000 0.336 149 Y C -1.687 174.331 175.900 0.197 0.000 1.263 149 Y CA -0.423 57.825 58.100 0.247 0.000 1.547 149 Y CB 0.725 39.377 38.460 0.321 0.000 1.272 149 Y HN 0.231 nan 8.280 nan 0.000 0.596 150 P HA 0.033 nan 4.420 nan 0.000 0.258 150 P C -1.380 175.542 177.300 -0.630 0.000 1.416 150 P CA 0.328 62.653 63.100 -1.291 0.000 0.927 150 P CB -0.258 30.689 31.700 -1.255 0.000 1.444 151 Y N 0.721 120.941 120.300 -0.132 0.000 2.425 151 Y HA 0.193 4.743 4.550 0.000 0.000 0.347 151 Y C 1.859 177.765 175.900 0.009 0.000 0.976 151 Y CA -0.238 57.840 58.100 -0.037 0.000 1.190 151 Y CB 0.563 39.038 38.460 0.025 0.000 1.136 151 Y HN -0.096 nan 8.280 nan 0.000 0.517 152 E N 1.527 121.795 120.200 0.113 0.000 2.110 152 E HA -0.230 4.120 4.350 0.000 0.000 0.193 152 E C 1.340 178.005 176.600 0.107 0.000 0.988 152 E CA 1.536 57.994 56.400 0.096 0.000 0.804 152 E CB 0.131 29.866 29.700 0.058 0.000 0.745 152 E HN 0.834 nan 8.360 nan 0.000 0.458 153 D N 0.976 121.445 120.400 0.115 0.000 2.117 153 D HA -0.148 4.492 4.640 0.000 0.000 0.197 153 D C 1.055 177.414 176.300 0.098 0.000 0.987 153 D CA 0.854 54.907 54.000 0.088 0.000 0.829 153 D CB -0.353 40.489 40.800 0.070 0.000 0.961 153 D HN 0.002 nan 8.370 nan 0.000 0.460 157 V N 1.152 121.117 119.914 0.085 0.000 2.252 157 V HA -0.264 3.856 4.120 0.000 0.000 0.249 157 V C 2.249 178.462 176.094 0.198 0.000 1.056 157 V CA 2.132 64.523 62.300 0.152 0.000 1.022 157 V CB -0.676 31.248 31.823 0.167 0.000 0.641 157 V HN 0.261 nan 8.190 nan 0.000 0.445 158 V N -0.064 119.944 119.914 0.157 0.000 2.343 158 V HA -0.276 3.844 4.120 0.000 0.000 0.247 158 V C 2.551 178.708 176.094 0.106 0.000 1.051 158 V CA 2.408 64.801 62.300 0.155 0.000 1.036 158 V CB -0.851 31.050 31.823 0.130 0.000 0.654 158 V HN 0.522 nan 8.190 nan 0.000 0.451 159 R N 0.556 121.086 120.500 0.050 0.000 2.091 159 R HA -0.231 4.109 4.340 0.000 0.000 0.238 159 R C 2.421 178.671 176.300 -0.084 0.000 1.136 159 R CA 2.122 58.218 56.100 -0.007 0.000 0.959 159 R CB -0.294 29.993 30.300 -0.021 0.000 0.856 159 R HN 0.530 nan 8.270 nan 0.000 0.437 160 K N -0.586 119.730 120.400 -0.141 0.000 2.026 160 K HA -0.191 4.129 4.320 0.000 0.000 0.208 160 K C 1.564 177.893 176.600 -0.452 0.000 1.048 160 K CA 1.608 57.681 56.287 -0.356 0.000 0.929 160 K CB -0.168 32.066 32.500 -0.443 0.000 0.713 160 K HN 0.239 nan 8.250 nan 0.000 0.439 161 Y N 0.486 120.761 120.300 -0.041 0.000 2.475 161 Y HA -0.040 4.510 4.550 0.000 0.000 0.289 161 Y C 2.173 178.149 175.900 0.128 0.000 1.121 161 Y CA 1.392 59.508 58.100 0.025 0.000 1.257 161 Y CB 0.305 38.786 38.460 0.036 0.000 1.026 161 Y HN 0.298 nan 8.280 nan 0.000 0.555 162 T N -4.570 110.114 114.554 0.217 0.000 3.044 162 T HA 0.111 4.461 4.350 0.000 0.000 0.260 162 T C 0.017 174.883 174.700 0.276 0.000 1.019 162 T CA 0.007 62.251 62.100 0.241 0.000 0.921 162 T CB -0.467 68.495 68.868 0.156 0.000 1.053 162 T HN 0.467 nan 8.240 nan 0.000 0.533 163 H N 0.911 119.985 119.070 0.006 0.000 2.826 163 H HA -0.100 4.456 4.556 0.000 0.000 0.306 163 H C -0.560 174.760 175.328 -0.014 0.000 1.235 163 H CA 0.190 56.230 56.048 -0.013 0.000 1.150 163 H CB -2.068 27.689 29.762 -0.007 0.000 1.409 163 H HN 0.468 nan 8.280 nan 0.000 0.420 164 L N 1.963 123.217 121.223 0.051 0.000 2.410 164 L HA 0.165 4.505 4.340 0.000 0.000 0.273 164 L C -1.516 175.349 176.870 -0.009 0.000 1.144 164 L CA -1.614 53.236 54.840 0.016 0.000 0.863 164 L CB 0.164 42.218 42.059 -0.007 0.000 1.140 164 L HN -0.094 nan 8.230 nan 0.000 0.463 165 P HA -0.040 nan 4.420 nan 0.000 0.267 165 P C 0.393 177.662 177.300 -0.051 0.000 1.201 165 P CA -0.142 62.941 63.100 -0.029 0.000 0.775 165 P CB 0.537 32.218 31.700 -0.032 0.000 0.854 166 E N 1.756 121.927 120.200 -0.048 0.000 2.265 166 E HA -0.158 4.192 4.350 0.000 0.000 0.196 166 E C 1.289 177.840 176.600 -0.083 0.000 0.996 166 E CA 0.933 57.300 56.400 -0.055 0.000 0.832 166 E CB -0.393 29.284 29.700 -0.040 0.000 0.756 166 E HN 0.565 nan 8.360 nan 0.000 0.491 167 N N 0.779 119.423 118.700 -0.094 0.000 2.457 167 N HA -0.089 4.651 4.740 0.000 0.000 0.180 167 N C 0.560 175.940 175.510 -0.216 0.000 1.050 167 N CA 0.329 53.299 53.050 -0.134 0.000 0.906 167 N CB 0.195 38.618 38.487 -0.107 0.000 0.968 167 N HN 0.035 nan 8.380 nan 0.000 0.445 168 I N 2.542 123.000 120.570 -0.187 0.000 2.301 168 I HA 0.268 4.438 4.170 0.000 0.000 0.292 168 I C 0.061 176.022 176.117 -0.261 0.000 1.046 168 I CA -0.670 60.493 61.300 -0.228 0.000 1.282 168 I CB 0.559 38.476 38.000 -0.139 0.000 1.409 168 I HN -0.007 nan 8.210 nan 0.000 0.484 169 L N 8.777 129.722 121.223 -0.463 0.000 2.307 169 L HA 0.475 4.815 4.340 0.000 0.000 0.284 169 L C -2.272 174.433 176.870 -0.274 0.000 1.023 169 L CA -1.781 52.785 54.840 -0.456 0.000 0.810 169 L CB 1.940 43.465 42.059 -0.891 0.000 1.231 169 L HN 0.307 nan 8.230 nan 0.000 0.423 170 P HA 0.104 nan 4.420 nan 0.000 0.287 170 P C 0.190 177.671 177.300 0.302 0.000 1.294 170 P CA -0.515 62.653 63.100 0.113 0.000 0.776 170 P CB 2.073 33.842 31.700 0.115 0.000 0.889 171 L N 5.258 126.681 121.223 0.334 0.000 2.049 171 L HA 0.067 4.407 4.340 0.000 0.000 0.203 171 L C 0.608 177.633 176.870 0.259 0.000 1.074 171 L CA 1.885 56.953 54.840 0.381 0.000 0.749 171 L CB -0.210 42.001 42.059 0.254 0.000 0.907 171 L HN 0.618 nan 8.230 nan 0.000 0.439 172 C N -3.402 115.943 119.300 0.075 0.000 3.285 172 C HA 0.682 5.142 4.460 0.000 0.000 0.325 172 C C -0.577 174.421 174.990 0.012 0.000 1.304 172 C CA -1.299 57.718 59.018 -0.003 0.000 1.319 172 C CB 0.762 28.201 27.740 -0.501 0.000 1.640 172 C HN -0.070 nan 8.230 nan 0.000 0.477 173 V N 2.196 122.155 119.914 0.075 0.000 2.384 173 V HA 0.482 4.602 4.120 0.000 0.000 0.287 173 V C -0.117 176.038 176.094 0.102 0.000 1.020 173 V CA -0.185 62.171 62.300 0.093 0.000 0.850 173 V CB 1.363 33.257 31.823 0.117 0.000 0.987 173 V HN 0.762 nan 8.190 nan 0.000 0.436 174 I N 7.500 128.129 120.570 0.099 0.000 2.412 174 I HA 0.322 4.492 4.170 0.000 0.000 0.279 174 I C -2.400 173.838 176.117 0.201 0.000 1.063 174 I CA -1.911 59.471 61.300 0.138 0.000 1.193 174 I CB 1.514 39.561 38.000 0.079 0.000 1.370 174 I HN 0.418 nan 8.210 nan 0.000 0.479 175 P HA 0.198 nan 4.420 nan 0.000 0.269 175 P C -0.842 176.482 177.300 0.040 0.000 1.209 175 P CA 0.220 63.343 63.100 0.038 0.000 0.776 175 P CB 0.401 32.149 31.700 0.081 0.000 0.876 176 F N -1.160 118.532 119.950 -0.430 0.000 2.686 176 F HA 0.905 5.432 4.527 0.000 0.000 0.311 176 F C -0.275 175.066 175.800 -0.765 0.000 1.128 176 F CA -0.769 56.925 58.000 -0.510 0.000 0.946 176 F CB 1.094 39.951 39.000 -0.238 0.000 1.336 176 F HN 0.652 nan 8.300 nan 0.000 0.457 177 G N -0.280 108.272 108.800 -0.413 0.000 2.342 177 G HA2 0.368 4.328 3.960 0.000 0.000 0.297 177 G HA3 0.368 4.328 3.960 0.000 0.000 0.297 177 G C -2.566 172.306 174.900 -0.047 0.000 1.313 177 G CA -1.113 43.809 45.100 -0.297 0.000 0.830 177 G HN 0.727 nan 8.290 nan 0.000 0.506 178 Y N 1.207 121.593 120.300 0.144 0.000 2.377 178 Y HA 0.380 4.930 4.550 0.000 0.000 0.330 178 Y C -1.647 174.383 175.900 0.217 0.000 1.108 178 Y CA -1.165 57.028 58.100 0.155 0.000 1.308 178 Y CB 0.909 39.428 38.460 0.097 0.000 1.216 178 Y HN 0.142 nan 8.280 nan 0.000 0.518 179 P HA -0.019 nan 4.420 nan 0.000 0.266 179 P C -0.221 177.166 177.300 0.145 0.000 1.195 179 P CA 0.431 63.651 63.100 0.200 0.000 0.768 179 P CB 1.019 32.804 31.700 0.142 0.000 0.838 180 A N 2.669 125.525 122.820 0.060 0.000 1.970 180 A HA 0.048 4.368 4.320 0.000 0.000 0.216 180 A C 0.631 178.229 177.584 0.023 0.000 1.170 180 A CA 1.476 53.535 52.037 0.036 0.000 0.645 180 A CB -0.359 18.633 19.000 -0.013 0.000 0.816 180 A HN 0.520 nan 8.150 nan 0.000 0.447 181 T N 0.439 115.000 114.554 0.012 0.000 3.078 181 T HA 0.327 4.677 4.350 0.000 0.000 0.328 181 T C -0.665 174.048 174.700 0.021 0.000 0.987 181 T CA -0.679 61.428 62.100 0.011 0.000 1.049 181 T CB 1.307 70.172 68.868 -0.004 0.000 1.011 181 T HN 0.271 nan 8.240 nan 0.000 0.463 182 K N 2.599 123.020 120.400 0.034 0.000 2.524 182 K HA 0.144 4.464 4.320 0.000 0.000 0.279 182 K C 0.056 176.673 176.600 0.029 0.000 0.993 182 K CA 0.468 56.779 56.287 0.039 0.000 1.030 182 K CB 0.386 32.911 32.500 0.041 0.000 0.891 182 K HN 0.652 nan 8.250 nan 0.000 0.488 183 E N 3.061 123.280 120.200 0.032 0.000 2.331 183 E HA 0.118 4.468 4.350 0.000 0.000 0.275 183 E C -1.021 175.598 176.600 0.032 0.000 0.895 183 E CA -0.713 55.703 56.400 0.027 0.000 0.753 183 E CB 1.092 30.805 29.700 0.022 0.000 1.216 183 E HN 0.617 nan 8.360 nan 0.000 0.434 184 Q N 3.603 123.419 119.800 0.028 0.000 2.349 184 Q HA 0.088 4.428 4.340 0.000 0.000 0.287 184 Q C -1.978 174.044 176.000 0.036 0.000 1.044 184 Q CA -1.028 54.793 55.803 0.030 0.000 0.918 184 Q CB 0.372 29.124 28.738 0.022 0.000 1.242 184 Q HN 0.345 nan 8.270 nan 0.000 0.405 185 P HA 0.030 nan 4.420 nan 0.000 0.274 185 P C -1.016 176.308 177.300 0.040 0.000 1.246 185 P CA -0.070 63.060 63.100 0.051 0.000 0.795 185 P CB 0.723 32.466 31.700 0.071 0.000 1.006 186 K N 1.079 121.504 120.400 0.041 0.000 2.270 186 K HA 0.150 4.470 4.320 0.000 0.000 0.276 186 K C 0.417 177.036 176.600 0.031 0.000 1.023 186 K CA -0.079 56.226 56.287 0.030 0.000 0.955 186 K CB 0.259 32.775 32.500 0.026 0.000 0.975 186 K HN 0.385 nan 8.250 nan 0.000 0.471 187 Q N 2.743 122.554 119.800 0.019 0.000 2.465 187 Q HA 0.109 4.449 4.340 0.000 0.000 0.237 187 Q C -0.128 175.888 176.000 0.026 0.000 1.051 187 Q CA -0.155 55.655 55.803 0.012 0.000 0.874 187 Q CB 0.950 29.687 28.738 -0.002 0.000 1.207 187 Q HN 0.398 nan 8.270 nan 0.000 0.508 188 K N 1.181 121.604 120.400 0.038 0.000 2.374 188 K HA 0.040 4.360 4.320 0.000 0.000 0.196 188 K C -0.059 176.560 176.600 0.032 0.000 1.023 188 K CA -0.194 56.110 56.287 0.028 0.000 1.103 188 K CB 0.462 32.975 32.500 0.023 0.000 0.848 188 K HN 0.427 nan 8.250 nan 0.000 0.528 189 Y N 2.845 123.111 120.300 -0.057 0.000 2.717 189 Y HA -0.107 4.443 4.550 0.000 0.000 0.330 189 Y C -0.324 175.545 175.900 -0.051 0.000 1.217 189 Y CA 0.261 58.324 58.100 -0.062 0.000 1.506 189 Y CB 0.354 38.758 38.460 -0.094 0.000 1.268 189 Y HN -0.016 nan 8.280 nan 0.000 0.561 190 D N 5.416 125.400 120.400 -0.693 0.000 2.375 190 D HA 0.064 4.704 4.640 0.000 0.000 0.241 190 D C 0.475 176.401 176.300 -0.624 0.000 1.361 190 D CA -0.307 53.414 54.000 -0.465 0.000 0.995 190 D CB 0.639 41.296 40.800 -0.239 0.000 1.312 190 D HN 0.806 nan 8.370 nan 0.000 0.576 191 E N 2.608 122.489 120.200 -0.531 0.000 2.209 191 E HA -0.212 4.138 4.350 0.000 0.000 0.196 191 E C 0.731 177.153 176.600 -0.298 0.000 0.993 191 E CA 0.807 56.994 56.400 -0.354 0.000 0.819 191 E CB 0.033 29.682 29.700 -0.085 0.000 0.745 191 E HN 0.347 nan 8.360 nan 0.000 0.477 192 K N 0.305 120.550 120.400 -0.259 0.000 2.442 192 K HA -0.020 4.300 4.320 0.000 0.000 0.198 192 K C 1.463 177.855 176.600 -0.347 0.000 1.042 192 K CA 0.588 56.719 56.287 -0.259 0.000 0.958 192 K CB 0.160 32.565 32.500 -0.158 0.000 0.766 192 K HN 0.007 nan 8.250 nan 0.000 0.474 193 K N 0.535 120.749 120.400 -0.311 0.000 2.444 193 K HA 0.150 4.470 4.320 0.000 0.000 0.193 193 K C 0.588 177.011 176.600 -0.296 0.000 1.024 193 K CA 0.326 56.483 56.287 -0.217 0.000 1.077 193 K CB 0.220 32.628 32.500 -0.153 0.000 0.833 193 K HN 0.150 nan 8.250 nan 0.000 0.517 194 I N 2.067 122.344 120.570 -0.488 0.000 2.336 194 I HA 0.140 4.310 4.170 0.000 0.000 0.292 194 I C -0.066 175.582 176.117 -0.782 0.000 0.991 194 I CA -0.503 60.503 61.300 -0.490 0.000 1.227 194 I CB 0.955 38.719 38.000 -0.394 0.000 1.366 194 I HN 0.002 nan 8.210 nan 0.000 0.466 195 H N 5.956 124.748 119.070 -0.464 0.000 2.529 195 H HA 0.325 4.881 4.556 0.000 0.000 0.348 195 H C -1.412 173.642 175.328 -0.456 0.000 1.079 195 H CA -0.637 55.177 56.048 -0.391 0.000 1.198 195 H CB 1.745 31.314 29.762 -0.322 0.000 1.521 195 H HN 0.395 nan 8.280 nan 0.000 0.514 196 Y N 2.729 123.054 120.300 0.042 0.000 2.404 196 Y HA 0.073 4.623 4.550 0.000 0.000 0.344 196 Y C 1.205 177.135 175.900 0.050 0.000 0.970 196 Y CA -0.375 57.748 58.100 0.038 0.000 1.180 196 Y CB 0.427 38.894 38.460 0.012 0.000 1.138 196 Y HN 0.754 nan 8.280 nan 0.000 0.510 197 N N 0.677 119.476 118.700 0.166 0.000 2.292 197 N HA -0.269 4.471 4.740 0.000 0.000 0.219 197 N C -0.055 175.512 175.510 0.096 0.000 1.011 197 N CA 1.958 55.079 53.050 0.118 0.000 2.776 197 N CB -0.519 38.034 38.487 0.111 0.000 0.819 197 N HN 0.811 nan 8.380 nan 0.000 0.457 198 Q N -1.330 118.535 119.800 0.109 0.000 2.462 198 Q HA 0.498 4.838 4.340 0.000 0.000 0.285 198 Q C -0.665 175.418 176.000 0.138 0.000 1.035 198 Q CA -0.846 55.023 55.803 0.110 0.000 0.799 198 Q CB 1.368 30.161 28.738 0.092 0.000 1.452 198 Q HN 0.121 nan 8.270 nan 0.000 0.404 199 Y N 0.000 120.295 120.300 -0.009 0.000 2.660 199 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 199 Y CA 0.000 58.063 58.100 -0.061 0.000 1.940 199 Y CB 0.000 38.362 38.460 -0.163 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758