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 2fbt_1_A DATA FIRST_RESID 36 DATA SEQUENCE HHSVFEDDLP FLEFTGSIVY SYDASDCSFL SEDISMSLSD GDVVGFDMEW DATA SEQUENCE PPLYNRGKLG KVALIQLCVS ESKCYLFHVS SMSVFPQGLK MLLENKAVKK DATA SEQUENCE AGVGIEGDQW KLLRDFDIKL KNFVELTDVA NKKLKCTETW SLNSLVKHLL DATA SEQUENCE GKQLLKDKSI RCSNWSKFPL TEDQKLYAAT DAYAGFIIYR NLEILD 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 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.364 175.328 0.060 0.000 0.993 36 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 36 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 37 H N -1.431 117.875 119.070 0.394 0.000 3.037 37 H HA 0.507 5.065 4.556 0.002 0.000 0.336 37 H C -0.819 174.642 175.328 0.221 0.000 1.323 37 H CA -0.304 55.873 56.048 0.215 0.000 1.159 37 H CB 0.501 30.329 29.762 0.110 0.000 1.882 37 H HN 0.556 nan 8.280 nan 0.000 0.535 38 S N 0.180 116.057 115.700 0.295 0.000 2.624 38 S HA 0.163 4.634 4.470 0.002 0.000 0.263 38 S C 1.059 175.832 174.600 0.288 0.000 1.287 38 S CA -0.184 58.148 58.200 0.220 0.000 0.990 38 S CB 1.119 64.436 63.200 0.196 0.000 0.950 38 S HN 0.536 nan 8.310 nan 0.000 0.561 39 V N 0.854 120.890 119.914 0.203 0.000 2.392 39 V HA -0.147 3.974 4.120 0.002 0.000 0.249 39 V C 1.928 178.144 176.094 0.203 0.000 1.059 39 V CA 2.290 64.700 62.300 0.182 0.000 1.051 39 V CB -1.265 30.637 31.823 0.132 0.000 0.658 39 V HN 0.893 nan 8.190 nan 0.000 0.455 40 F N 1.043 121.042 119.950 0.082 0.000 2.307 40 F HA -0.167 4.361 4.527 0.002 0.000 0.301 40 F C 2.118 177.952 175.800 0.056 0.000 1.076 40 F CA 1.618 59.656 58.000 0.062 0.000 1.383 40 F CB 0.085 39.119 39.000 0.055 0.000 1.055 40 F HN 0.257 nan 8.300 nan 0.000 0.526 41 E N -0.294 119.955 120.200 0.081 0.000 2.474 41 E HA -0.007 4.344 4.350 0.002 0.000 0.195 41 E C -0.087 176.405 176.600 -0.179 0.000 1.039 41 E CA -0.256 56.103 56.400 -0.067 0.000 0.881 41 E CB -0.015 29.722 29.700 0.061 0.000 0.970 41 E HN 0.323 nan 8.360 nan 0.000 0.486 42 D N 1.826 122.195 120.400 -0.052 0.000 2.378 42 D HA 0.007 4.648 4.640 0.002 0.000 0.238 42 D C -0.136 176.069 176.300 -0.160 0.000 1.180 42 D CA 0.390 54.357 54.000 -0.055 0.000 0.895 42 D CB 0.521 41.350 40.800 0.047 0.000 1.192 42 D HN -0.082 nan 8.370 nan 0.000 0.438 43 D N 1.242 121.549 120.400 -0.155 0.000 2.317 43 D HA 0.162 4.804 4.640 0.002 0.000 0.252 43 D C 0.353 176.527 176.300 -0.211 0.000 1.174 43 D CA -0.101 53.780 54.000 -0.198 0.000 0.866 43 D CB 0.863 41.558 40.800 -0.175 0.000 1.127 43 D HN 0.161 nan 8.370 nan 0.000 0.467 44 L N 3.349 124.413 121.223 -0.264 0.000 2.431 44 L HA 0.354 4.695 4.340 0.002 0.000 0.260 44 L C -1.989 174.665 176.870 -0.361 0.000 1.098 44 L CA -1.812 52.883 54.840 -0.242 0.000 0.800 44 L CB 0.417 42.361 42.059 -0.193 0.000 1.210 44 L HN 0.075 nan 8.230 nan 0.000 0.465 45 P HA 0.083 nan 4.420 nan 0.000 0.272 45 P C -1.068 176.065 177.300 -0.280 0.000 1.230 45 P CA -0.061 62.901 63.100 -0.229 0.000 0.788 45 P CB 0.357 32.010 31.700 -0.078 0.000 0.949 46 F N 0.646 120.584 119.950 -0.019 0.000 2.384 46 F HA 0.260 4.788 4.527 0.002 0.000 0.338 46 F C 0.804 176.594 175.800 -0.016 0.000 1.103 46 F CA -0.615 57.367 58.000 -0.029 0.000 1.157 46 F CB 0.444 39.416 39.000 -0.047 0.000 1.167 46 F HN 0.120 nan 8.300 nan 0.000 0.529 47 L N 3.635 124.972 121.223 0.190 0.000 2.360 47 L HA 0.289 4.630 4.340 0.002 0.000 0.276 47 L C -0.690 176.255 176.870 0.125 0.000 1.121 47 L CA 0.201 55.132 54.840 0.151 0.000 0.845 47 L CB 0.267 42.417 42.059 0.152 0.000 1.143 47 L HN 0.601 nan 8.230 nan 0.000 0.452 48 E N 5.000 125.265 120.200 0.107 0.000 2.274 48 E HA 0.179 4.530 4.350 0.002 0.000 0.269 48 E C -1.515 175.089 176.600 0.007 0.000 0.891 48 E CA -0.557 55.870 56.400 0.045 0.000 0.784 48 E CB 1.665 31.370 29.700 0.008 0.000 1.225 48 E HN 0.529 nan 8.360 nan 0.000 0.412 49 F N 2.958 122.785 119.950 -0.205 0.000 2.504 49 F HA 0.059 4.588 4.527 0.002 0.000 0.369 49 F C 1.210 176.836 175.800 -0.291 0.000 1.082 49 F CA 0.517 58.253 58.000 -0.441 0.000 1.216 49 F CB 0.805 39.547 39.000 -0.430 0.000 1.108 49 F HN 0.425 nan 8.300 nan 0.000 0.554 50 T N 1.900 115.925 114.554 -0.882 0.000 3.084 50 T HA 0.375 4.727 4.350 0.002 0.000 0.270 50 T C 0.815 174.994 174.700 -0.867 0.000 1.008 50 T CA 0.043 61.747 62.100 -0.660 0.000 0.900 50 T CB -0.153 68.492 68.868 -0.372 0.000 1.084 50 T HN 0.642 nan 8.240 nan 0.000 0.538 51 G N 1.207 108.966 108.800 -1.735 0.000 2.531 51 G HA2 0.443 4.404 3.960 0.002 0.000 0.253 51 G HA3 0.443 4.404 3.960 0.002 0.000 0.253 51 G C -0.446 174.095 174.900 -0.597 0.000 1.439 51 G CA -0.620 43.813 45.100 -1.111 0.000 1.056 51 G HN 0.353 nan 8.290 nan 0.000 0.555 52 S N -0.692 114.896 115.700 -0.188 0.000 2.474 52 S HA 0.372 4.843 4.470 0.002 0.000 0.276 52 S C -0.028 174.623 174.600 0.085 0.000 1.227 52 S CA -0.555 57.612 58.200 -0.055 0.000 1.050 52 S CB -0.339 62.815 63.200 -0.078 0.000 0.939 52 S HN 0.275 nan 8.310 nan 0.000 0.490 53 I N 5.954 126.551 120.570 0.045 0.000 2.330 53 I HA 0.269 4.440 4.170 0.002 0.000 0.286 53 I C -0.603 175.480 176.117 -0.056 0.000 1.025 53 I CA -0.767 60.547 61.300 0.023 0.000 1.197 53 I CB 1.595 39.630 38.000 0.058 0.000 1.358 53 I HN 0.313 nan 8.210 nan 0.000 0.467 54 V N 7.284 127.090 119.914 -0.180 0.000 2.368 54 V HA 0.101 4.222 4.120 0.002 0.000 0.266 54 V C -0.434 175.675 176.094 0.025 0.000 1.045 54 V CA -0.509 61.708 62.300 -0.137 0.000 0.899 54 V CB 0.470 32.061 31.823 -0.387 0.000 1.006 54 V HN 0.420 nan 8.190 nan 0.000 0.470 55 Y N 4.569 124.863 120.300 -0.010 0.000 2.341 55 Y HA 0.600 5.151 4.550 0.002 0.000 0.340 55 Y C 0.262 176.255 175.900 0.154 0.000 0.997 55 Y CA -0.478 57.666 58.100 0.075 0.000 1.149 55 Y CB 1.591 40.123 38.460 0.119 0.000 1.171 55 Y HN 0.585 nan 8.280 nan 0.000 0.494 56 S N 6.123 121.772 115.700 -0.086 0.000 2.532 56 S HA 0.448 4.919 4.470 0.002 0.000 0.299 56 S C -0.874 173.632 174.600 -0.157 0.000 1.105 56 S CA -0.493 57.626 58.200 -0.136 0.000 1.018 56 S CB 0.242 63.545 63.200 0.171 0.000 1.021 56 S HN 0.693 nan 8.310 nan 0.000 0.483 57 Y N 1.068 121.251 120.300 -0.194 0.000 2.717 57 Y HA 0.590 5.142 4.550 0.003 0.000 0.250 57 Y C -0.591 175.226 175.900 -0.138 0.000 1.149 57 Y CA -0.913 57.103 58.100 -0.141 0.000 1.211 57 Y CB 0.232 38.624 38.460 -0.113 0.000 1.289 57 Y HN 0.340 nan 8.280 nan 0.000 0.552 58 D N 1.008 121.252 120.400 -0.259 0.000 2.649 58 D HA 0.472 5.113 4.640 0.002 0.000 0.249 58 D C 0.715 176.927 176.300 -0.146 0.000 1.112 58 D CA 0.057 53.949 54.000 -0.181 0.000 0.850 58 D CB 2.465 43.129 40.800 -0.227 0.000 1.399 58 D HN 0.240 nan 8.370 nan 0.000 0.503 59 A N 2.162 124.904 122.820 -0.130 0.000 1.873 59 A HA -0.219 4.102 4.320 0.002 0.000 0.218 59 A C 2.125 179.626 177.584 -0.139 0.000 1.193 59 A CA 2.216 54.159 52.037 -0.157 0.000 0.629 59 A CB -0.410 18.512 19.000 -0.131 0.000 0.826 59 A HN 0.492 nan 8.150 nan 0.000 0.447 60 S N -0.716 114.940 115.700 -0.074 0.000 2.383 60 S HA -0.188 4.284 4.470 0.002 0.000 0.227 60 S C 1.871 176.520 174.600 0.082 0.000 1.026 60 S CA 1.680 59.869 58.200 -0.018 0.000 0.981 60 S CB -0.510 62.737 63.200 0.078 0.000 0.818 60 S HN 0.658 nan 8.310 nan 0.000 0.472 61 D N 0.664 121.092 120.400 0.047 0.000 2.092 61 D HA -0.148 4.493 4.640 0.002 0.000 0.193 61 D C 2.287 178.623 176.300 0.061 0.000 0.994 61 D CA 1.641 55.684 54.000 0.071 0.000 0.828 61 D CB -0.981 39.789 40.800 -0.050 0.000 0.963 61 D HN 0.446 nan 8.370 nan 0.000 0.450 62 C N -0.189 119.080 119.300 -0.052 0.000 2.413 62 C HA -0.111 4.351 4.460 0.002 0.000 0.276 62 C C 2.945 177.764 174.990 -0.285 0.000 1.248 62 C CA 1.670 60.582 59.018 -0.176 0.000 1.742 62 C CB -1.419 26.115 27.740 -0.342 0.000 2.017 62 C HN 0.343 nan 8.230 nan 0.000 0.481 63 S N -0.029 115.515 115.700 -0.260 0.000 2.368 63 S HA -0.086 4.385 4.470 0.002 0.000 0.225 63 S C 1.406 175.839 174.600 -0.278 0.000 1.030 63 S CA 1.750 59.757 58.200 -0.321 0.000 0.999 63 S CB -0.505 62.467 63.200 -0.381 0.000 0.844 63 S HN 0.671 nan 8.310 nan 0.000 0.459 64 F N 1.052 120.946 119.950 -0.092 0.000 2.186 64 F HA 0.010 4.539 4.527 0.002 0.000 0.299 64 F C 1.929 177.707 175.800 -0.036 0.000 1.090 64 F CA 0.417 58.386 58.000 -0.053 0.000 1.307 64 F CB -0.519 38.462 39.000 -0.032 0.000 1.019 64 F HN 0.144 nan 8.300 nan 0.000 0.489 65 L N -0.546 120.769 121.223 0.153 0.000 2.046 65 L HA -0.196 4.146 4.340 0.002 0.000 0.208 65 L C 2.475 179.326 176.870 -0.032 0.000 1.077 65 L CA 1.570 56.495 54.840 0.142 0.000 0.747 65 L CB -1.476 40.761 42.059 0.296 0.000 0.896 65 L HN -0.008 nan 8.230 nan 0.000 0.432 66 S N -0.887 114.731 115.700 -0.136 0.000 2.399 66 S HA -0.162 4.309 4.470 0.002 0.000 0.231 66 S C 1.774 176.308 174.600 -0.110 0.000 1.022 66 S CA 0.987 59.073 58.200 -0.190 0.000 0.983 66 S CB -0.146 62.890 63.200 -0.273 0.000 0.803 66 S HN 0.514 nan 8.310 nan 0.000 0.480 67 E N 0.698 120.861 120.200 -0.062 0.000 2.158 67 E HA -0.106 4.245 4.350 0.002 0.000 0.191 67 E C 1.333 177.946 176.600 0.021 0.000 0.982 67 E CA 0.796 57.186 56.400 -0.016 0.000 0.823 67 E CB -0.092 29.619 29.700 0.018 0.000 0.766 67 E HN 0.385 nan 8.360 nan 0.000 0.468 68 D N 1.012 121.439 120.400 0.044 0.000 2.117 68 D HA -0.135 4.506 4.640 0.002 0.000 0.197 68 D C 1.971 178.292 176.300 0.036 0.000 0.987 68 D CA 0.828 54.869 54.000 0.069 0.000 0.829 68 D CB -0.180 40.695 40.800 0.125 0.000 0.961 68 D HN 0.182 nan 8.370 nan 0.000 0.460 69 I N 0.676 121.219 120.570 -0.045 0.000 2.208 69 I HA -0.256 3.915 4.170 0.002 0.000 0.245 69 I C 2.291 178.404 176.117 -0.006 0.000 1.097 69 I CA 0.880 62.143 61.300 -0.061 0.000 1.363 69 I CB -0.164 37.726 38.000 -0.184 0.000 1.051 69 I HN -0.105 nan 8.210 nan 0.000 0.413 70 S N 0.342 116.034 115.700 -0.014 0.000 2.399 70 S HA -0.110 4.362 4.470 0.002 0.000 0.231 70 S C 1.925 176.536 174.600 0.018 0.000 1.022 70 S CA 1.290 59.490 58.200 0.001 0.000 0.983 70 S CB -0.165 63.029 63.200 -0.011 0.000 0.803 70 S HN 0.378 nan 8.310 nan 0.000 0.480 71 M N 1.048 120.664 119.600 0.027 0.000 2.492 71 M HA 0.008 4.490 4.480 0.002 0.000 0.262 71 M C 1.955 178.281 176.300 0.044 0.000 1.090 71 M CA 0.819 56.141 55.300 0.036 0.000 1.110 71 M CB -0.273 32.352 32.600 0.043 0.000 1.407 71 M HN 0.366 nan 8.290 nan 0.000 0.470 72 S N -0.483 115.247 115.700 0.051 0.000 2.535 72 S HA 0.289 4.760 4.470 0.002 0.000 0.214 72 S C 0.569 175.207 174.600 0.063 0.000 0.980 72 S CA -0.375 57.862 58.200 0.063 0.000 0.907 72 S CB -0.014 63.235 63.200 0.083 0.000 0.790 72 S HN 0.297 nan 8.310 nan 0.000 0.510 73 L N 1.656 122.911 121.223 0.053 0.000 2.286 73 L HA 0.712 5.053 4.340 0.002 0.000 0.265 73 L C -0.101 176.795 176.870 0.042 0.000 1.012 73 L CA -0.871 54.003 54.840 0.056 0.000 0.818 73 L CB 2.118 44.210 42.059 0.055 0.000 1.337 73 L HN 0.266 nan 8.230 nan 0.000 0.438 74 S N -1.925 113.800 115.700 0.042 0.000 2.634 74 S HA 0.454 4.926 4.470 0.002 0.000 0.296 74 S C -1.104 173.511 174.600 0.026 0.000 1.104 74 S CA -1.074 57.145 58.200 0.032 0.000 0.920 74 S CB 1.836 65.055 63.200 0.033 0.000 1.111 74 S HN 0.475 nan 8.310 nan 0.000 0.493 75 D N 0.841 121.251 120.400 0.017 0.000 2.583 75 D HA 0.389 5.030 4.640 0.002 0.000 0.232 75 D C 1.508 177.815 176.300 0.011 0.000 1.128 75 D CA 2.413 56.419 54.000 0.010 0.000 0.859 75 D CB 0.100 40.903 40.800 0.006 0.000 1.169 75 D HN 1.170 nan 8.370 nan 0.000 0.481 76 G N 2.224 111.026 108.800 0.003 0.000 2.234 76 G HA2 -0.256 3.706 3.960 0.002 0.000 0.235 76 G HA3 -0.256 3.706 3.960 0.002 0.000 0.235 76 G C 0.147 175.048 174.900 0.002 0.000 0.997 76 G CA -0.024 45.076 45.100 0.001 0.000 0.623 76 G HN 0.551 nan 8.290 nan 0.000 0.514 77 D N 0.405 120.815 120.400 0.018 0.000 2.400 77 D HA 0.449 5.090 4.640 0.002 0.000 0.238 77 D C 0.558 176.853 176.300 -0.009 0.000 1.157 77 D CA 0.369 54.390 54.000 0.035 0.000 0.889 77 D CB 1.598 42.441 40.800 0.071 0.000 1.199 77 D HN 0.315 nan 8.370 nan 0.000 0.436 78 V N 1.819 121.718 119.914 -0.026 0.000 2.495 78 V HA 0.418 4.539 4.120 0.002 0.000 0.298 78 V C 0.206 176.342 176.094 0.071 0.000 1.031 78 V CA -0.912 61.305 62.300 -0.138 0.000 0.871 78 V CB 1.652 33.121 31.823 -0.589 0.000 0.988 78 V HN 0.404 nan 8.190 nan 0.000 0.432 79 V N 1.472 121.446 119.914 0.101 0.000 2.769 79 V HA 0.980 5.101 4.120 0.002 0.000 0.312 79 V C 0.538 176.770 176.094 0.231 0.000 1.058 79 V CA -0.483 61.966 62.300 0.249 0.000 0.952 79 V CB 1.615 33.545 31.823 0.178 0.000 1.019 79 V HN 0.936 nan 8.190 nan 0.000 0.445 80 G N 2.214 111.195 108.800 0.302 0.000 2.403 80 G HA2 0.511 4.472 3.960 0.002 0.000 0.259 80 G HA3 0.511 4.472 3.960 0.002 0.000 0.259 80 G C -1.222 173.804 174.900 0.210 0.000 1.244 80 G CA -0.182 45.054 45.100 0.226 0.000 0.849 80 G HN 0.961 nan 8.290 nan 0.000 0.532 81 F N 1.786 121.759 119.950 0.040 0.000 2.546 81 F HA 0.685 5.213 4.527 0.002 0.000 0.320 81 F C -0.770 175.034 175.800 0.007 0.000 1.076 81 F CA -0.853 57.164 58.000 0.029 0.000 0.928 81 F CB 2.611 41.632 39.000 0.035 0.000 1.189 81 F HN 0.466 nan 8.300 nan 0.000 0.465 82 D N 4.016 123.820 120.400 -0.993 0.000 2.694 82 D HA 0.485 5.127 4.640 0.002 0.000 0.260 82 D C -1.432 174.382 176.300 -0.810 0.000 1.250 82 D CA -0.277 53.309 54.000 -0.691 0.000 0.763 82 D CB 2.083 42.686 40.800 -0.328 0.000 1.311 82 D HN 0.697 nan 8.370 nan 0.000 0.420 83 M N -0.756 118.571 119.600 -0.456 0.000 2.683 83 M HA 0.735 5.217 4.480 0.002 0.000 0.274 83 M C -1.370 174.701 176.300 -0.380 0.000 1.272 83 M CA -0.782 54.340 55.300 -0.296 0.000 0.833 83 M CB 3.057 35.646 32.600 -0.018 0.000 1.708 83 M HN 0.001 nan 8.290 nan 0.000 0.463 84 E N 0.805 120.772 120.200 -0.388 0.000 2.393 84 E HA 0.678 5.029 4.350 0.002 0.000 0.273 84 E C -2.004 174.476 176.600 -0.200 0.000 0.918 84 E CA -0.199 55.716 56.400 -0.809 0.000 0.773 84 E CB 2.624 31.325 29.700 -1.664 0.000 1.275 84 E HN 0.839 nan 8.360 nan 0.000 0.451 85 W N 0.113 121.345 121.300 -0.112 0.000 3.167 85 W HA 0.617 5.278 4.660 0.002 0.000 0.324 85 W C -2.864 173.794 176.519 0.231 0.000 1.230 85 W CA -2.078 55.323 57.345 0.093 0.000 1.184 85 W CB -0.185 29.294 29.460 0.033 0.000 1.414 85 W HN 0.167 nan 8.180 nan 0.000 0.551 86 P HA 0.147 nan 4.420 nan 0.000 0.271 86 P C -2.024 175.437 177.300 0.268 0.000 1.233 86 P CA -0.607 62.681 63.100 0.313 0.000 0.789 86 P CB 1.131 32.971 31.700 0.234 0.000 0.951 87 P HA 0.001 nan 4.420 nan 0.000 0.215 87 P C 0.534 177.882 177.300 0.080 0.000 1.157 87 P CA 0.979 64.153 63.100 0.124 0.000 0.859 87 P CB -0.057 31.701 31.700 0.095 0.000 0.786 88 L N -0.770 120.513 121.223 0.101 0.000 2.514 88 L HA -0.027 4.314 4.340 0.002 0.000 0.280 88 L C 0.501 177.417 176.870 0.078 0.000 1.223 88 L CA -0.090 54.829 54.840 0.131 0.000 0.864 88 L CB -0.417 41.711 42.059 0.115 0.000 1.118 88 L HN -0.012 nan 8.230 nan 0.000 0.494 89 Y N 1.688 122.032 120.300 0.074 0.000 2.301 89 Y HA 0.174 4.726 4.550 0.002 0.000 0.328 89 Y C 0.495 176.416 175.900 0.034 0.000 1.242 89 Y CA -0.184 57.946 58.100 0.051 0.000 1.323 89 Y CB 0.889 39.372 38.460 0.039 0.000 1.266 89 Y HN 0.523 nan 8.280 nan 0.000 0.527 90 N N 1.408 120.195 118.700 0.146 0.000 2.448 90 N HA 0.294 5.035 4.740 0.002 0.000 0.279 90 N C -1.183 174.370 175.510 0.070 0.000 1.025 90 N CA -0.752 52.347 53.050 0.082 0.000 0.898 90 N CB 0.619 39.125 38.487 0.031 0.000 1.303 90 N HN 0.574 nan 8.380 nan 0.000 0.495 91 R N 3.187 123.723 120.500 0.060 0.000 3.225 91 R HA -0.206 4.135 4.340 0.002 0.000 0.245 91 R C 0.736 177.062 176.300 0.043 0.000 0.928 91 R CA 0.869 56.992 56.100 0.038 0.000 0.632 91 R CB -2.008 28.302 30.300 0.016 0.000 1.038 91 R HN 1.045 nan 8.270 nan 0.000 0.461 92 G N -0.548 108.295 108.800 0.071 0.000 2.159 92 G HA2 -0.382 3.579 3.960 0.002 0.000 0.256 92 G HA3 -0.382 3.579 3.960 0.002 0.000 0.256 92 G C 0.049 175.022 174.900 0.122 0.000 0.977 92 G CA 0.901 46.041 45.100 0.067 0.000 0.652 92 G HN 0.615 nan 8.290 nan 0.000 0.531 93 K N -0.471 120.025 120.400 0.159 0.000 2.409 93 K HA 0.793 5.114 4.320 0.002 0.000 0.252 93 K C 0.174 176.808 176.600 0.056 0.000 1.036 93 K CA -1.291 55.066 56.287 0.118 0.000 0.871 93 K CB 1.496 33.991 32.500 -0.008 0.000 1.374 93 K HN 0.124 nan 8.250 nan 0.000 0.459 94 L N 1.252 122.373 121.223 -0.170 0.000 2.483 94 L HA 0.117 4.458 4.340 0.002 0.000 0.275 94 L C 1.160 177.819 176.870 -0.351 0.000 1.220 94 L CA 0.159 54.708 54.840 -0.485 0.000 0.833 94 L CB 0.109 41.760 42.059 -0.679 0.000 1.102 94 L HN 0.920 nan 8.230 nan 0.000 0.490 95 G N 1.283 109.928 108.800 -0.259 0.000 2.559 95 G HA2 -0.002 3.959 3.960 0.002 0.000 0.235 95 G HA3 -0.002 3.959 3.960 0.002 0.000 0.235 95 G C -0.173 174.703 174.900 -0.040 0.000 1.266 95 G CA -0.423 44.651 45.100 -0.042 0.000 0.847 95 G HN 0.678 nan 8.290 nan 0.000 0.583 96 K N 1.002 121.405 120.400 0.005 0.000 2.448 96 K HA 0.149 4.471 4.320 0.002 0.000 0.278 96 K C 0.480 177.172 176.600 0.154 0.000 1.009 96 K CA -0.607 55.668 56.287 -0.020 0.000 0.995 96 K CB 0.441 32.907 32.500 -0.057 0.000 0.917 96 K HN 0.169 nan 8.250 nan 0.000 0.481 97 V N 4.100 124.117 119.914 0.172 0.000 2.625 97 V HA -0.117 4.004 4.120 0.002 0.000 0.305 97 V C 1.059 177.448 176.094 0.491 0.000 1.055 97 V CA 1.207 63.759 62.300 0.421 0.000 1.209 97 V CB 0.630 32.775 31.823 0.537 0.000 0.877 97 V HN 1.014 nan 8.190 nan 0.000 0.489 98 A N 4.981 128.066 122.820 0.441 0.000 2.211 98 A HA 0.558 4.879 4.320 0.002 0.000 0.208 98 A C 0.100 177.956 177.584 0.453 0.000 1.250 98 A CA 0.174 52.479 52.037 0.447 0.000 0.935 98 A CB 0.403 19.680 19.000 0.463 0.000 0.982 98 A HN 0.626 nan 8.150 nan 0.000 0.490 99 L N -0.173 121.231 121.223 0.301 0.000 2.422 99 L HA 0.765 5.106 4.340 0.002 0.000 0.264 99 L C -1.976 174.944 176.870 0.084 0.000 0.984 99 L CA -0.591 54.365 54.840 0.192 0.000 0.819 99 L CB 2.037 44.117 42.059 0.035 0.000 1.330 99 L HN 0.073 nan 8.230 nan 0.000 0.410 100 I N 3.137 123.766 120.570 0.100 0.000 2.498 100 I HA 0.557 4.728 4.170 0.002 0.000 0.290 100 I C -0.870 175.221 176.117 -0.043 0.000 1.032 100 I CA -0.168 61.152 61.300 0.034 0.000 1.073 100 I CB 2.143 40.283 38.000 0.234 0.000 1.251 100 I HN 0.577 nan 8.210 nan 0.000 0.426 101 Q N 6.044 125.700 119.800 -0.240 0.000 2.337 101 Q HA 0.799 5.140 4.340 0.002 0.000 0.266 101 Q C -1.381 174.520 176.000 -0.165 0.000 1.023 101 Q CA -0.368 55.295 55.803 -0.232 0.000 0.829 101 Q CB 2.677 31.255 28.738 -0.267 0.000 1.306 101 Q HN 0.473 nan 8.270 nan 0.000 0.449 102 L N 1.366 122.545 121.223 -0.073 0.000 2.406 102 L HA 0.500 4.842 4.340 0.002 0.000 0.270 102 L C -1.123 175.771 176.870 0.040 0.000 0.982 102 L CA -0.916 53.962 54.840 0.064 0.000 0.843 102 L CB 1.678 43.849 42.059 0.186 0.000 1.225 102 L HN 0.686 nan 8.230 nan 0.000 0.412 103 C N 4.465 123.762 119.300 -0.005 0.000 2.246 103 C HA 0.395 4.856 4.460 0.002 0.000 0.329 103 C C 1.581 176.503 174.990 -0.115 0.000 1.221 103 C CA -0.415 58.532 59.018 -0.119 0.000 1.697 103 C CB 0.174 27.824 27.740 -0.150 0.000 2.312 103 C HN 0.715 nan 8.230 nan 0.000 0.509 104 V N 3.989 123.839 119.914 -0.108 0.000 3.590 104 V HA 0.352 4.474 4.120 0.002 0.000 0.265 104 V C 0.602 176.518 176.094 -0.297 0.000 1.239 104 V CA 1.042 63.302 62.300 -0.068 0.000 1.117 104 V CB -0.918 30.968 31.823 0.105 0.000 0.818 104 V HN 0.969 nan 8.190 nan 0.000 0.451 105 S N -0.346 114.960 115.700 -0.658 0.000 2.636 105 S HA 0.325 4.796 4.470 0.002 0.000 0.268 105 S C 0.517 174.717 174.600 -0.666 0.000 1.159 105 S CA 0.013 57.805 58.200 -0.681 0.000 0.815 105 S CB 1.243 64.370 63.200 -0.121 0.000 1.130 105 S HN 0.506 nan 8.310 nan 0.000 0.471 106 E N 0.323 120.441 120.200 -0.136 0.000 2.409 106 E HA -0.025 4.327 4.350 0.002 0.000 0.198 106 E C 1.049 177.826 176.600 0.294 0.000 1.024 106 E CA 1.282 57.849 56.400 0.279 0.000 0.861 106 E CB -0.228 29.703 29.700 0.386 0.000 0.788 106 E HN 0.665 nan 8.360 nan 0.000 0.521 107 S N -0.509 115.279 115.700 0.147 0.000 2.730 107 S HA 0.262 4.733 4.470 0.002 0.000 0.244 107 S C 0.002 174.704 174.600 0.170 0.000 1.022 107 S CA -0.687 57.569 58.200 0.094 0.000 1.014 107 S CB 0.282 63.485 63.200 0.005 0.000 0.963 107 S HN 0.121 nan 8.310 nan 0.000 0.540 108 K N 0.354 120.884 120.400 0.216 0.000 2.565 108 K HA 0.596 4.918 4.320 0.002 0.000 0.251 108 K C -2.049 174.489 176.600 -0.103 0.000 0.956 108 K CA -0.423 55.911 56.287 0.079 0.000 0.809 108 K CB 1.982 34.455 32.500 -0.045 0.000 1.267 108 K HN 0.240 nan 8.250 nan 0.000 0.438 109 C N 4.971 124.130 119.300 -0.235 0.000 2.547 109 C HA 0.640 5.102 4.460 0.002 0.000 0.313 109 C C -1.531 173.240 174.990 -0.363 0.000 1.191 109 C CA -0.542 58.270 59.018 -0.343 0.000 1.474 109 C CB 0.272 27.622 27.740 -0.649 0.000 2.081 109 C HN 0.850 nan 8.230 nan 0.000 0.476 110 Y N 4.901 125.018 120.300 -0.304 0.000 2.341 110 Y HA 0.633 5.185 4.550 0.002 0.000 0.337 110 Y C 0.236 175.748 175.900 -0.646 0.000 1.014 110 Y CA -0.686 57.113 58.100 -0.503 0.000 1.111 110 Y CB 1.040 39.056 38.460 -0.740 0.000 1.194 110 Y HN 0.450 nan 8.280 nan 0.000 0.462 111 L N 5.172 126.171 121.223 -0.373 0.000 2.295 111 L HA 0.429 4.771 4.340 0.002 0.000 0.281 111 L C -1.230 175.553 176.870 -0.145 0.000 1.018 111 L CA -0.363 54.359 54.840 -0.197 0.000 0.841 111 L CB 0.580 42.682 42.059 0.072 0.000 1.218 111 L HN 0.593 nan 8.230 nan 0.000 0.424 112 F N 1.992 122.017 119.950 0.125 0.000 2.313 112 F HA 0.199 4.727 4.527 0.002 0.000 0.369 112 F C 0.855 176.738 175.800 0.138 0.000 1.109 112 F CA -0.724 57.318 58.000 0.071 0.000 1.132 112 F CB 0.497 39.479 39.000 -0.029 0.000 1.291 112 F HN 0.463 nan 8.300 nan 0.000 0.496 113 H N 4.288 123.503 119.070 0.240 0.000 2.998 113 H HA 0.098 4.655 4.556 0.002 0.000 0.241 113 H C 1.289 176.710 175.328 0.155 0.000 1.852 113 H CA -0.683 55.519 56.048 0.257 0.000 1.419 113 H CB 0.021 29.996 29.762 0.355 0.000 1.793 113 H HN 0.551 nan 8.280 nan 0.000 0.553 114 V N 0.875 120.914 119.914 0.208 0.000 2.720 114 V HA -0.204 3.917 4.120 0.002 0.000 0.256 114 V C 2.050 178.193 176.094 0.081 0.000 1.082 114 V CA 1.678 63.977 62.300 -0.001 0.000 1.101 114 V CB -0.878 30.826 31.823 -0.200 0.000 0.693 114 V HN 0.605 nan 8.190 nan 0.000 0.479 115 S N 0.067 115.864 115.700 0.162 0.000 2.474 115 S HA -0.062 4.409 4.470 0.002 0.000 0.235 115 S C 1.765 176.341 174.600 -0.041 0.000 0.997 115 S CA 1.289 59.563 58.200 0.122 0.000 0.949 115 S CB -0.452 62.857 63.200 0.182 0.000 0.766 115 S HN 0.606 nan 8.310 nan 0.000 0.517 116 S N 0.773 116.370 115.700 -0.173 0.000 2.556 116 S HA 0.413 4.884 4.470 0.002 0.000 0.216 116 S C 0.344 174.861 174.600 -0.138 0.000 0.970 116 S CA -0.197 57.866 58.200 -0.228 0.000 0.912 116 S CB -0.142 62.834 63.200 -0.374 0.000 0.790 116 S HN 0.507 nan 8.310 nan 0.000 0.504 117 M N 1.455 121.007 119.600 -0.080 0.000 2.209 117 M HA 0.208 4.689 4.480 0.002 0.000 0.355 117 M C 1.436 177.713 176.300 -0.038 0.000 1.171 117 M CA -0.404 54.850 55.300 -0.077 0.000 1.069 117 M CB 1.455 33.979 32.600 -0.127 0.000 1.622 117 M HN 0.180 nan 8.290 nan 0.000 0.459 118 S N 1.798 117.476 115.700 -0.037 0.000 2.400 118 S HA -0.023 4.448 4.470 0.002 0.000 0.232 118 S C 0.629 175.240 174.600 0.019 0.000 1.025 118 S CA 0.540 58.735 58.200 -0.009 0.000 0.993 118 S CB -0.094 63.096 63.200 -0.016 0.000 0.808 118 S HN 0.626 nan 8.310 nan 0.000 0.478 119 V N -0.077 119.840 119.914 0.005 0.000 3.114 119 V HA 0.609 4.730 4.120 0.002 0.000 0.308 119 V C -1.447 174.657 176.094 0.016 0.000 1.168 119 V CA -1.528 60.799 62.300 0.044 0.000 1.015 119 V CB 1.947 33.787 31.823 0.028 0.000 1.050 119 V HN 0.383 nan 8.190 nan 0.000 0.433 120 F N 7.693 127.613 119.950 -0.051 0.000 2.504 120 F HA 0.488 5.017 4.527 0.002 0.000 0.369 120 F C -1.643 174.065 175.800 -0.155 0.000 1.082 120 F CA -1.825 56.081 58.000 -0.157 0.000 1.216 120 F CB 0.900 39.776 39.000 -0.208 0.000 1.108 120 F HN 0.379 nan 8.300 nan 0.000 0.554 121 P HA -0.095 nan 4.420 nan 0.000 0.261 121 P C -0.134 177.106 177.300 -0.100 0.000 1.203 121 P CA 0.166 63.078 63.100 -0.313 0.000 0.767 121 P CB 1.201 32.597 31.700 -0.506 0.000 0.785 122 Q N 4.682 124.442 119.800 -0.068 0.000 2.096 122 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 122 Q C 2.256 178.208 176.000 -0.081 0.000 0.982 122 Q CA 2.611 58.392 55.803 -0.037 0.000 0.850 122 Q CB -1.184 27.512 28.738 -0.070 0.000 0.901 122 Q HN 0.627 nan 8.270 nan 0.000 0.422 123 G N 0.505 109.204 108.800 -0.170 0.000 2.432 123 G HA2 -0.208 3.754 3.960 0.002 0.000 0.219 123 G HA3 -0.208 3.754 3.960 0.002 0.000 0.219 123 G C 1.393 176.187 174.900 -0.177 0.000 1.135 123 G CA 0.701 45.687 45.100 -0.191 0.000 0.767 123 G HN 0.404 nan 8.290 nan 0.000 0.550 124 L N 0.039 121.131 121.223 -0.219 0.000 2.072 124 L HA 0.066 4.408 4.340 0.002 0.000 0.205 124 L C 2.829 179.726 176.870 0.044 0.000 1.079 124 L CA 1.661 56.378 54.840 -0.204 0.000 0.752 124 L CB -0.308 41.502 42.059 -0.414 0.000 0.906 124 L HN 0.291 nan 8.230 nan 0.000 0.436 125 K N 0.151 120.653 120.400 0.169 0.000 2.009 125 K HA -0.236 4.085 4.320 0.002 0.000 0.210 125 K C 2.091 178.697 176.600 0.010 0.000 1.049 125 K CA 1.963 58.313 56.287 0.105 0.000 0.929 125 K CB -0.129 32.400 32.500 0.049 0.000 0.714 125 K HN 0.262 nan 8.250 nan 0.000 0.440 126 M N 0.531 120.123 119.600 -0.014 0.000 2.149 126 M HA -0.168 4.313 4.480 0.002 0.000 0.261 126 M C 2.285 178.569 176.300 -0.026 0.000 1.064 126 M CA 1.071 56.353 55.300 -0.030 0.000 1.102 126 M CB -0.402 32.170 32.600 -0.047 0.000 1.369 126 M HN 0.227 nan 8.290 nan 0.000 0.408 127 L N 0.971 122.176 121.223 -0.030 0.000 2.056 127 L HA -0.093 4.248 4.340 0.002 0.000 0.207 127 L C 2.079 178.951 176.870 0.003 0.000 1.078 127 L CA 1.757 56.585 54.840 -0.020 0.000 0.749 127 L CB -0.596 41.442 42.059 -0.036 0.000 0.901 127 L HN 0.234 nan 8.230 nan 0.000 0.433 128 L N -0.793 120.442 121.223 0.021 0.000 2.141 128 L HA -0.138 4.204 4.340 0.002 0.000 0.209 128 L C 1.981 178.843 176.870 -0.013 0.000 1.094 128 L CA 1.094 55.943 54.840 0.015 0.000 0.763 128 L CB -0.464 41.624 42.059 0.048 0.000 0.908 128 L HN 0.343 nan 8.230 nan 0.000 0.437 129 E N -0.321 119.871 120.200 -0.013 0.000 2.465 129 E HA -0.004 4.347 4.350 0.002 0.000 0.191 129 E C 0.256 176.848 176.600 -0.012 0.000 1.053 129 E CA -0.195 56.197 56.400 -0.014 0.000 0.869 129 E CB 0.005 29.692 29.700 -0.021 0.000 0.977 129 E HN 0.403 nan 8.360 nan 0.000 0.483 130 N N 1.552 120.244 118.700 -0.013 0.000 2.420 130 N HA 0.039 4.781 4.740 0.002 0.000 0.249 130 N C 0.681 176.181 175.510 -0.017 0.000 1.033 130 N CA -0.187 52.854 53.050 -0.015 0.000 0.944 130 N CB 0.510 38.988 38.487 -0.015 0.000 1.113 130 N HN -0.088 nan 8.380 nan 0.000 0.502 131 K N 2.316 122.704 120.400 -0.020 0.000 2.360 131 K HA -0.138 4.184 4.320 0.002 0.000 0.201 131 K C 1.675 178.258 176.600 -0.028 0.000 1.046 131 K CA 0.929 57.199 56.287 -0.028 0.000 0.945 131 K CB 0.051 32.533 32.500 -0.029 0.000 0.750 131 K HN 0.573 nan 8.250 nan 0.000 0.464 132 A N 1.102 123.910 122.820 -0.019 0.000 2.015 132 A HA -0.039 4.282 4.320 0.002 0.000 0.219 132 A C 0.990 178.565 177.584 -0.014 0.000 1.163 132 A CA 0.792 52.820 52.037 -0.014 0.000 0.646 132 A CB 0.139 19.134 19.000 -0.009 0.000 0.806 132 A HN 0.043 nan 8.150 nan 0.000 0.448 133 V N 0.646 120.550 119.914 -0.016 0.000 2.384 133 V HA 0.271 4.393 4.120 0.002 0.000 0.287 133 V C 0.014 176.089 176.094 -0.032 0.000 1.020 133 V CA -0.823 61.469 62.300 -0.013 0.000 0.850 133 V CB 1.489 33.314 31.823 0.004 0.000 0.987 133 V HN 0.422 nan 8.190 nan 0.000 0.436 134 K N 3.756 124.121 120.400 -0.059 0.000 2.205 134 K HA 0.518 4.839 4.320 0.002 0.000 0.279 134 K C -0.742 175.803 176.600 -0.091 0.000 1.027 134 K CA -0.660 55.566 56.287 -0.102 0.000 0.932 134 K CB 0.734 33.127 32.500 -0.179 0.000 1.032 134 K HN 0.505 nan 8.250 nan 0.000 0.466 135 K N 2.010 122.369 120.400 -0.068 0.000 2.323 135 K HA 0.446 4.768 4.320 0.002 0.000 0.259 135 K C -1.174 175.421 176.600 -0.007 0.000 0.947 135 K CA -0.477 55.796 56.287 -0.023 0.000 0.819 135 K CB 2.152 34.583 32.500 -0.114 0.000 1.109 135 K HN 0.595 nan 8.250 nan 0.000 0.429 136 A N 1.734 124.570 122.820 0.026 0.000 2.337 136 A HA 0.934 5.255 4.320 0.002 0.000 0.329 136 A C -0.139 177.529 177.584 0.140 0.000 1.146 136 A CA -0.172 51.892 52.037 0.045 0.000 0.800 136 A CB 1.276 20.256 19.000 -0.034 0.000 1.220 136 A HN 0.717 nan 8.150 nan 0.000 0.472 137 G N -0.858 108.021 108.800 0.133 0.000 2.430 137 G HA2 0.526 4.487 3.960 0.002 0.000 0.300 137 G HA3 0.526 4.487 3.960 0.002 0.000 0.300 137 G C -1.871 173.090 174.900 0.103 0.000 1.330 137 G CA -0.280 44.901 45.100 0.135 0.000 0.813 137 G HN 1.127 nan 8.290 nan 0.000 0.487 138 V N 0.576 120.543 119.914 0.088 0.000 2.459 138 V HA 0.673 4.794 4.120 0.002 0.000 0.295 138 V C 1.225 177.356 176.094 0.063 0.000 1.029 138 V CA 0.969 63.315 62.300 0.078 0.000 0.874 138 V CB 0.844 32.716 31.823 0.082 0.000 0.985 138 V HN 2.500 nan 8.190 nan 0.000 0.438 139 G N 4.237 113.058 108.800 0.035 0.000 2.143 139 G HA2 -0.230 3.731 3.960 0.002 0.000 0.248 139 G HA3 -0.230 3.731 3.960 0.002 0.000 0.248 139 G C 0.839 175.688 174.900 -0.084 0.000 0.991 139 G CA 0.267 45.359 45.100 -0.014 0.000 0.689 139 G HN 0.596 nan 8.290 nan 0.000 0.522 140 I N 1.083 121.614 120.570 -0.065 0.000 2.264 140 I HA -0.104 4.068 4.170 0.002 0.000 0.248 140 I C 2.331 178.151 176.117 -0.494 0.000 1.111 140 I CA 2.609 63.816 61.300 -0.153 0.000 1.382 140 I CB -0.432 37.550 38.000 -0.030 0.000 1.060 140 I HN 0.646 nan 8.210 nan 0.000 0.418 141 E N 0.163 120.072 120.200 -0.486 0.000 2.110 141 E HA -0.182 4.169 4.350 0.002 0.000 0.193 141 E C 2.200 178.020 176.600 -1.300 0.000 0.988 141 E CA 1.319 57.246 56.400 -0.790 0.000 0.804 141 E CB -0.340 29.084 29.700 -0.459 0.000 0.745 141 E HN 0.520 nan 8.360 nan 0.000 0.458 142 G N 0.636 108.835 108.800 -1.001 0.000 2.422 142 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 142 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 142 G C 1.193 175.832 174.900 -0.435 0.000 1.140 142 G CA 0.904 45.489 45.100 -0.858 0.000 0.775 142 G HN 0.246 nan 8.290 nan 0.000 0.545 143 D N 0.003 120.215 120.400 -0.314 0.000 2.117 143 D HA -0.114 4.528 4.640 0.002 0.000 0.198 143 D C 2.336 178.529 176.300 -0.178 0.000 0.982 143 D CA 0.949 54.892 54.000 -0.095 0.000 0.828 143 D CB -0.306 40.560 40.800 0.110 0.000 0.967 143 D HN 0.463 nan 8.370 nan 0.000 0.464 144 Q N -0.119 119.408 119.800 -0.455 0.000 2.061 144 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 144 Q C 2.046 178.000 176.000 -0.076 0.000 0.984 144 Q CA 1.401 56.966 55.803 -0.396 0.000 0.846 144 Q CB -0.091 28.229 28.738 -0.697 0.000 0.902 144 Q HN 0.287 nan 8.270 nan 0.000 0.421 145 W N 0.995 122.216 121.300 -0.132 0.000 2.333 145 W HA -0.152 4.509 4.660 0.002 0.000 0.316 145 W C 2.288 178.752 176.519 -0.091 0.000 1.215 145 W CA 1.176 58.467 57.345 -0.090 0.000 1.278 145 W CB -1.145 28.269 29.460 -0.076 0.000 1.154 145 W HN 0.261 nan 8.180 nan 0.000 0.486 146 K N 0.078 120.554 120.400 0.127 0.000 2.097 146 K HA -0.188 4.133 4.320 0.002 0.000 0.206 146 K C 2.126 178.733 176.600 0.012 0.000 1.049 146 K CA 1.209 57.494 56.287 -0.002 0.000 0.933 146 K CB -0.475 31.948 32.500 -0.129 0.000 0.717 146 K HN -0.067 nan 8.250 nan 0.000 0.442 147 L N 0.973 122.236 121.223 0.067 0.000 2.046 147 L HA -0.108 4.233 4.340 0.002 0.000 0.208 147 L C 2.032 178.948 176.870 0.076 0.000 1.077 147 L CA 1.289 56.209 54.840 0.133 0.000 0.747 147 L CB -0.568 41.565 42.059 0.123 0.000 0.896 147 L HN 0.261 nan 8.230 nan 0.000 0.432 148 L N -0.919 120.331 121.223 0.044 0.000 2.056 148 L HA -0.136 4.205 4.340 0.002 0.000 0.207 148 L C 2.641 179.504 176.870 -0.011 0.000 1.078 148 L CA 1.549 56.402 54.840 0.022 0.000 0.749 148 L CB -0.636 41.451 42.059 0.045 0.000 0.901 148 L HN 0.163 nan 8.230 nan 0.000 0.433 149 R N -0.007 120.480 120.500 -0.022 0.000 2.081 149 R HA -0.110 4.231 4.340 0.002 0.000 0.235 149 R C 1.885 178.105 176.300 -0.134 0.000 1.131 149 R CA 1.617 57.677 56.100 -0.066 0.000 0.960 149 R CB -0.941 29.320 30.300 -0.065 0.000 0.856 149 R HN 0.462 nan 8.270 nan 0.000 0.436 150 D N -0.850 119.426 120.400 -0.206 0.000 2.162 150 D HA -0.045 4.596 4.640 0.002 0.000 0.203 150 D C 1.129 177.031 176.300 -0.663 0.000 0.967 150 D CA 1.069 54.785 54.000 -0.472 0.000 0.840 150 D CB 0.048 40.464 40.800 -0.640 0.000 0.972 150 D HN 0.222 nan 8.370 nan 0.000 0.482 151 F N -0.664 119.243 119.950 -0.071 0.000 2.798 151 F HA 0.129 4.657 4.527 0.003 0.000 0.328 151 F C 0.094 175.781 175.800 -0.188 0.000 1.098 151 F CA -0.516 57.392 58.000 -0.154 0.000 1.172 151 F CB 0.777 39.561 39.000 -0.360 0.000 1.072 151 F HN -0.296 nan 8.300 nan 0.000 0.555 152 D N 1.946 122.347 120.400 0.002 0.000 2.800 152 D HA -0.213 4.429 4.640 0.002 0.000 0.232 152 D C -0.468 175.799 176.300 -0.055 0.000 1.137 152 D CA 0.545 54.530 54.000 -0.024 0.000 0.718 152 D CB -1.122 39.665 40.800 -0.020 0.000 1.084 152 D HN 0.292 nan 8.370 nan 0.000 0.432 153 I N 0.432 120.959 120.570 -0.071 0.000 2.441 153 I HA 0.261 4.433 4.170 0.002 0.000 0.295 153 I C 0.591 176.677 176.117 -0.052 0.000 0.994 153 I CA -0.870 60.359 61.300 -0.118 0.000 1.144 153 I CB 1.668 39.515 38.000 -0.255 0.000 1.314 153 I HN -0.162 nan 8.210 nan 0.000 0.445 154 K N 6.292 126.669 120.400 -0.038 0.000 2.300 154 K HA 0.315 4.636 4.320 0.002 0.000 0.264 154 K C -0.747 175.852 176.600 -0.002 0.000 1.083 154 K CA -0.824 55.461 56.287 -0.003 0.000 0.958 154 K CB 1.089 33.597 32.500 0.013 0.000 1.318 154 K HN 0.325 nan 8.250 nan 0.000 0.448 155 L N 3.375 124.584 121.223 -0.024 0.000 2.534 155 L HA 0.031 4.373 4.340 0.002 0.000 0.271 155 L C -0.331 176.603 176.870 0.108 0.000 1.178 155 L CA 0.749 55.561 54.840 -0.047 0.000 0.907 155 L CB -0.068 41.853 42.059 -0.230 0.000 1.164 155 L HN 0.303 nan 8.230 nan 0.000 0.482 156 K N 4.331 124.777 120.400 0.077 0.000 2.207 156 K HA 0.375 4.697 4.320 0.002 0.000 0.255 156 K C -0.039 176.588 176.600 0.044 0.000 0.941 156 K CA -0.303 56.033 56.287 0.083 0.000 0.825 156 K CB 0.905 33.417 32.500 0.019 0.000 1.119 156 K HN 0.657 nan 8.250 nan 0.000 0.430 157 N N 2.885 121.552 118.700 -0.055 0.000 2.699 157 N HA -0.212 4.529 4.740 0.002 0.000 0.257 157 N C -1.267 174.178 175.510 -0.108 0.000 1.077 157 N CA 0.167 53.132 53.050 -0.143 0.000 0.702 157 N CB -0.865 37.570 38.487 -0.086 0.000 0.886 157 N HN 0.395 nan 8.380 nan 0.000 0.549 158 F N -0.663 119.215 119.950 -0.121 0.000 2.483 158 F HA 0.796 5.324 4.527 0.002 0.000 0.329 158 F C 0.205 175.947 175.800 -0.097 0.000 1.064 158 F CA -1.078 56.834 58.000 -0.146 0.000 0.986 158 F CB 1.110 39.993 39.000 -0.196 0.000 1.218 158 F HN -0.123 nan 8.300 nan 0.000 0.484 159 V N -0.393 119.574 119.914 0.088 0.000 2.577 159 V HA 0.536 4.658 4.120 0.002 0.000 0.303 159 V C -0.836 175.336 176.094 0.131 0.000 1.042 159 V CA -0.870 61.459 62.300 0.049 0.000 0.872 159 V CB 1.295 33.129 31.823 0.019 0.000 0.998 159 V HN 0.914 nan 8.190 nan 0.000 0.423 160 E N 4.167 124.448 120.200 0.134 0.000 2.217 160 E HA 0.266 4.618 4.350 0.002 0.000 0.279 160 E C 0.555 177.210 176.600 0.093 0.000 1.068 160 E CA -0.441 56.031 56.400 0.121 0.000 0.882 160 E CB 1.201 30.970 29.700 0.114 0.000 1.039 160 E HN 0.652 nan 8.360 nan 0.000 0.418 161 L N 4.078 125.350 121.223 0.082 0.000 2.187 161 L HA -0.147 4.194 4.340 0.002 0.000 0.213 161 L C 1.743 178.604 176.870 -0.015 0.000 1.100 161 L CA 1.703 56.566 54.840 0.037 0.000 0.765 161 L CB -1.233 40.837 42.059 0.017 0.000 0.904 161 L HN 0.652 nan 8.230 nan 0.000 0.437 162 T N -0.674 113.914 114.554 0.057 0.000 2.720 162 T HA -0.170 4.181 4.350 0.002 0.000 0.268 162 T C 1.448 176.226 174.700 0.129 0.000 1.037 162 T CA 1.573 63.757 62.100 0.141 0.000 1.144 162 T CB -0.129 68.865 68.868 0.209 0.000 0.864 162 T HN 0.362 nan 8.240 nan 0.000 0.444 163 D N 0.704 121.157 120.400 0.089 0.000 2.123 163 D HA -0.020 4.621 4.640 0.002 0.000 0.200 163 D C 2.309 178.627 176.300 0.031 0.000 0.976 163 D CA 0.627 54.670 54.000 0.072 0.000 0.831 163 D CB -0.453 40.384 40.800 0.061 0.000 0.974 163 D HN 0.234 nan 8.370 nan 0.000 0.469 164 V N 1.749 121.665 119.914 0.005 0.000 2.407 164 V HA -0.223 3.899 4.120 0.002 0.000 0.248 164 V C 2.584 178.612 176.094 -0.110 0.000 1.055 164 V CA 1.772 64.046 62.300 -0.043 0.000 1.049 164 V CB -0.821 30.982 31.823 -0.034 0.000 0.662 164 V HN 0.162 nan 8.190 nan 0.000 0.455 165 A N 0.416 123.131 122.820 -0.176 0.000 1.855 165 A HA -0.256 4.066 4.320 0.002 0.000 0.215 165 A C 2.079 179.617 177.584 -0.077 0.000 1.191 165 A CA 2.195 54.050 52.037 -0.304 0.000 0.613 165 A CB -0.892 17.610 19.000 -0.831 0.000 0.829 165 A HN 0.656 nan 8.150 nan 0.000 0.442 166 N N -0.671 118.085 118.700 0.094 0.000 2.104 166 N HA -0.225 4.517 4.740 0.002 0.000 0.190 166 N C 1.855 177.412 175.510 0.078 0.000 1.024 166 N CA 1.600 54.760 53.050 0.183 0.000 0.853 166 N CB -0.097 38.505 38.487 0.191 0.000 1.008 166 N HN 0.435 nan 8.380 nan 0.000 0.424 167 K N 1.766 122.185 120.400 0.031 0.000 2.031 167 K HA -0.025 4.296 4.320 0.002 0.000 0.205 167 K C 1.574 178.167 176.600 -0.012 0.000 1.049 167 K CA 1.364 57.656 56.287 0.008 0.000 0.939 167 K CB 0.099 32.597 32.500 -0.004 0.000 0.717 167 K HN -0.041 nan 8.250 nan 0.000 0.438 168 K N -0.121 120.252 120.400 -0.044 0.000 2.116 168 K HA -0.008 4.313 4.320 0.002 0.000 0.203 168 K C 1.621 178.201 176.600 -0.034 0.000 1.052 168 K CA 0.717 56.967 56.287 -0.062 0.000 0.952 168 K CB -0.057 32.370 32.500 -0.122 0.000 0.729 168 K HN 0.117 nan 8.250 nan 0.000 0.446 169 L N 1.206 122.420 121.223 -0.015 0.000 2.558 169 L HA 0.082 4.424 4.340 0.002 0.000 0.225 169 L C -0.035 176.872 176.870 0.062 0.000 1.128 169 L CA 0.765 55.626 54.840 0.035 0.000 0.868 169 L CB -0.680 41.413 42.059 0.056 0.000 1.006 169 L HN 0.150 nan 8.230 nan 0.000 0.454 170 K N -0.348 120.081 120.400 0.047 0.000 3.393 170 K HA -0.196 4.125 4.320 0.002 0.000 0.272 170 K C -0.124 176.512 176.600 0.060 0.000 1.004 170 K CA 0.676 56.990 56.287 0.045 0.000 0.764 170 K CB -2.084 30.435 32.500 0.030 0.000 1.373 170 K HN 0.555 nan 8.250 nan 0.000 0.458 171 C N -3.432 115.920 119.300 0.086 0.000 3.335 171 C HA 0.733 5.194 4.460 0.002 0.000 0.356 171 C C -0.055 174.981 174.990 0.076 0.000 1.570 171 C CA -0.747 58.318 59.018 0.077 0.000 1.271 171 C CB 2.278 30.082 27.740 0.107 0.000 1.873 171 C HN 0.305 nan 8.230 nan 0.000 0.439 172 T N 1.973 116.541 114.554 0.025 0.000 3.305 172 T HA 0.469 4.821 4.350 0.002 0.000 0.348 172 T C -0.864 173.788 174.700 -0.080 0.000 1.394 172 T CA -0.000 62.103 62.100 0.006 0.000 1.549 172 T CB -0.013 68.854 68.868 -0.003 0.000 0.962 172 T HN 0.721 nan 8.240 nan 0.000 0.609 173 E N 1.756 121.866 120.200 -0.150 0.000 2.281 173 E HA 0.512 4.863 4.350 0.002 0.000 0.262 173 E C -0.064 176.297 176.600 -0.397 0.000 0.933 173 E CA -0.819 55.313 56.400 -0.446 0.000 0.809 173 E CB 1.636 30.702 29.700 -1.056 0.000 1.242 173 E HN 0.455 nan 8.360 nan 0.000 0.418 174 T N -1.432 112.888 114.554 -0.391 0.000 2.910 174 T HA 0.469 4.820 4.350 0.002 0.000 0.323 174 T C -0.546 174.037 174.700 -0.194 0.000 1.091 174 T CA -0.781 61.216 62.100 -0.172 0.000 0.960 174 T CB -0.369 68.446 68.868 -0.090 0.000 1.024 174 T HN 0.242 nan 8.240 nan 0.000 0.509 175 W N 2.352 123.658 121.300 0.010 0.000 2.283 175 W HA 0.591 5.252 4.660 0.003 0.000 0.341 175 W C 0.764 177.299 176.519 0.026 0.000 1.206 175 W CA -0.617 56.736 57.345 0.013 0.000 1.294 175 W CB 1.111 30.573 29.460 0.002 0.000 1.154 175 W HN 0.790 nan 8.180 nan 0.000 0.613 176 S N 0.705 116.597 115.700 0.320 0.000 2.632 176 S HA 0.355 4.826 4.470 0.002 0.000 0.289 176 S C 0.009 174.719 174.600 0.184 0.000 1.115 176 S CA -0.804 57.512 58.200 0.194 0.000 0.889 176 S CB 1.554 64.838 63.200 0.141 0.000 1.116 176 S HN 0.531 nan 8.310 nan 0.000 0.486 177 L N 2.160 123.455 121.223 0.120 0.000 2.042 177 L HA -0.063 4.278 4.340 0.002 0.000 0.210 177 L C 2.123 179.046 176.870 0.090 0.000 1.076 177 L CA 2.143 57.034 54.840 0.084 0.000 0.749 177 L CB -1.152 40.941 42.059 0.057 0.000 0.893 177 L HN 0.961 nan 8.230 nan 0.000 0.432 178 N N -1.313 117.445 118.700 0.097 0.000 2.084 178 N HA -0.219 4.522 4.740 0.002 0.000 0.190 178 N C 1.917 177.499 175.510 0.120 0.000 1.030 178 N CA 1.373 54.478 53.050 0.090 0.000 0.849 178 N CB -0.034 38.500 38.487 0.079 0.000 1.012 178 N HN 0.579 nan 8.380 nan 0.000 0.423 179 S N 0.471 116.278 115.700 0.178 0.000 2.419 179 S HA -0.065 4.407 4.470 0.002 0.000 0.233 179 S C 1.996 176.824 174.600 0.380 0.000 1.016 179 S CA 0.577 58.938 58.200 0.269 0.000 0.974 179 S CB -0.441 62.937 63.200 0.297 0.000 0.786 179 S HN 0.298 nan 8.310 nan 0.000 0.492 180 L N 0.674 122.063 121.223 0.277 0.000 2.179 180 L HA 0.050 4.391 4.340 0.002 0.000 0.208 180 L C 2.617 179.524 176.870 0.062 0.000 1.096 180 L CA 0.590 55.473 54.840 0.071 0.000 0.779 180 L CB -0.347 41.646 42.059 -0.111 0.000 0.922 180 L HN 0.245 nan 8.230 nan 0.000 0.443 181 V N -0.079 119.876 119.914 0.069 0.000 2.427 181 V HA -0.261 3.860 4.120 0.002 0.000 0.248 181 V C 2.397 178.524 176.094 0.056 0.000 1.051 181 V CA 1.628 63.953 62.300 0.042 0.000 1.048 181 V CB -0.399 31.449 31.823 0.041 0.000 0.666 181 V HN 0.409 nan 8.190 nan 0.000 0.456 182 K N -0.585 119.867 120.400 0.086 0.000 2.001 182 K HA -0.214 4.108 4.320 0.002 0.000 0.208 182 K C 2.238 178.909 176.600 0.118 0.000 1.048 182 K CA 1.903 58.228 56.287 0.064 0.000 0.932 182 K CB -0.360 32.160 32.500 0.034 0.000 0.715 182 K HN 0.530 nan 8.250 nan 0.000 0.437 183 H N 0.787 119.938 119.070 0.135 0.000 2.321 183 H HA -0.041 4.517 4.556 0.002 0.000 0.300 183 H C 1.703 177.073 175.328 0.069 0.000 1.087 183 H CA 1.677 57.827 56.048 0.171 0.000 1.319 183 H CB 0.070 30.013 29.762 0.302 0.000 1.379 183 H HN 0.038 nan 8.280 nan 0.000 0.501 184 L N -0.803 120.441 121.223 0.034 0.000 2.354 184 L HA 0.085 4.427 4.340 0.002 0.000 0.212 184 L C 1.468 178.308 176.870 -0.051 0.000 1.091 184 L CA 0.392 55.200 54.840 -0.053 0.000 0.828 184 L CB 0.262 42.296 42.059 -0.042 0.000 0.973 184 L HN 0.247 nan 8.230 nan 0.000 0.461 185 L N -0.872 120.338 121.223 -0.021 0.000 2.817 185 L HA 0.370 4.711 4.340 0.002 0.000 0.248 185 L C 1.125 177.990 176.870 -0.008 0.000 1.133 185 L CA 0.230 55.064 54.840 -0.010 0.000 0.935 185 L CB 0.262 42.325 42.059 0.007 0.000 1.266 185 L HN 0.305 nan 8.230 nan 0.000 0.535 186 G N 1.629 110.421 108.800 -0.014 0.000 2.273 186 G HA2 -0.271 3.691 3.960 0.002 0.000 0.280 186 G HA3 -0.271 3.691 3.960 0.002 0.000 0.280 186 G C 0.005 174.885 174.900 -0.033 0.000 1.047 186 G CA 0.546 45.632 45.100 -0.023 0.000 0.869 186 G HN 0.413 nan 8.290 nan 0.000 0.502 187 K N -1.071 119.311 120.400 -0.029 0.000 2.499 187 K HA 0.626 4.947 4.320 0.002 0.000 0.277 187 K C -0.126 176.444 176.600 -0.051 0.000 1.025 187 K CA -0.918 55.342 56.287 -0.046 0.000 0.900 187 K CB 1.521 34.024 32.500 0.004 0.000 1.494 187 K HN 0.415 nan 8.250 nan 0.000 0.442 188 Q N 0.675 120.426 119.800 -0.081 0.000 2.413 188 Q HA 0.529 4.871 4.340 0.002 0.000 0.276 188 Q C -1.026 175.035 176.000 0.101 0.000 1.099 188 Q CA -0.997 54.784 55.803 -0.037 0.000 0.814 188 Q CB 1.420 30.073 28.738 -0.143 0.000 1.379 188 Q HN 0.383 nan 8.270 nan 0.000 0.436 189 L N 1.999 123.293 121.223 0.120 0.000 2.397 189 L HA 0.237 4.578 4.340 0.002 0.000 0.271 189 L C 0.158 177.135 176.870 0.179 0.000 1.148 189 L CA -0.713 54.197 54.840 0.116 0.000 0.825 189 L CB 0.285 42.376 42.059 0.054 0.000 1.117 189 L HN 0.583 nan 8.230 nan 0.000 0.456 190 L N 3.766 124.952 121.223 -0.062 0.000 2.593 190 L HA -0.099 4.243 4.340 0.002 0.000 0.287 190 L C 1.074 177.861 176.870 -0.137 0.000 1.243 190 L CA 0.671 55.269 54.840 -0.404 0.000 0.890 190 L CB 0.004 41.371 42.059 -1.153 0.000 1.134 190 L HN 0.712 nan 8.230 nan 0.000 0.502 191 K N 0.452 120.849 120.400 -0.006 0.000 2.536 191 K HA 0.159 4.480 4.320 0.002 0.000 0.203 191 K C -0.120 176.576 176.600 0.160 0.000 1.063 191 K CA -0.572 55.804 56.287 0.148 0.000 1.063 191 K CB 0.429 33.034 32.500 0.176 0.000 0.843 191 K HN 0.352 nan 8.250 nan 0.000 0.521 192 D N 3.230 123.754 120.400 0.207 0.000 2.349 192 D HA -0.029 4.613 4.640 0.002 0.000 0.266 192 D C 0.700 177.015 176.300 0.026 0.000 1.293 192 D CA 0.326 54.366 54.000 0.067 0.000 0.926 192 D CB 1.275 42.063 40.800 -0.020 0.000 1.090 192 D HN 0.304 nan 8.370 nan 0.000 0.502 193 K N 2.227 122.643 120.400 0.026 0.000 2.103 193 K HA -0.196 4.125 4.320 0.002 0.000 0.207 193 K C 1.717 178.295 176.600 -0.037 0.000 1.048 193 K CA 1.546 57.844 56.287 0.018 0.000 0.930 193 K CB 0.025 32.542 32.500 0.028 0.000 0.716 193 K HN 0.399 nan 8.250 nan 0.000 0.444 194 S N 0.097 115.752 115.700 -0.076 0.000 2.474 194 S HA -0.086 4.386 4.470 0.002 0.000 0.235 194 S C 1.842 176.314 174.600 -0.214 0.000 0.997 194 S CA 0.856 58.985 58.200 -0.118 0.000 0.949 194 S CB -0.331 62.802 63.200 -0.113 0.000 0.766 194 S HN 0.366 nan 8.310 nan 0.000 0.517 195 I N 0.582 120.980 120.570 -0.286 0.000 2.628 195 I HA 0.089 4.260 4.170 0.002 0.000 0.255 195 I C 2.981 178.887 176.117 -0.352 0.000 1.119 195 I CA 0.344 61.348 61.300 -0.494 0.000 1.448 195 I CB -0.185 37.286 38.000 -0.882 0.000 1.133 195 I HN 0.182 nan 8.210 nan 0.000 0.438 196 R N 0.136 120.571 120.500 -0.109 0.000 2.120 196 R HA -0.092 4.250 4.340 0.002 0.000 0.234 196 R C 1.447 177.879 176.300 0.220 0.000 1.123 196 R CA 1.199 57.404 56.100 0.175 0.000 0.975 196 R CB -0.215 30.186 30.300 0.169 0.000 0.866 196 R HN 0.372 nan 8.270 nan 0.000 0.446 197 C N 1.228 120.559 119.300 0.052 0.000 2.589 197 C HA 0.210 4.672 4.460 0.002 0.000 0.307 197 C C 0.994 175.952 174.990 -0.053 0.000 1.328 197 C CA -0.849 58.200 59.018 0.051 0.000 1.742 197 C CB -1.303 26.462 27.740 0.042 0.000 2.037 197 C HN 0.394 nan 8.230 nan 0.000 0.592 198 S N 0.251 115.797 115.700 -0.257 0.000 2.617 198 S HA 0.059 4.530 4.470 0.002 0.000 0.259 198 S C -0.082 174.271 174.600 -0.411 0.000 1.301 198 S CA -0.302 57.645 58.200 -0.422 0.000 0.984 198 S CB 0.273 63.065 63.200 -0.680 0.000 0.954 198 S HN 0.632 nan 8.310 nan 0.000 0.572 199 N N 0.364 118.883 118.700 -0.301 0.000 2.549 199 N HA 0.079 4.820 4.740 0.002 0.000 0.267 199 N C -0.330 175.104 175.510 -0.127 0.000 1.182 199 N CA -0.457 52.521 53.050 -0.121 0.000 1.019 199 N CB -0.067 38.387 38.487 -0.055 0.000 1.380 199 N HN 0.716 nan 8.380 nan 0.000 0.505 200 W N 1.359 122.676 121.300 0.029 0.000 2.611 200 W HA -0.089 4.572 4.660 0.002 0.000 0.251 200 W C 2.337 179.000 176.519 0.240 0.000 1.265 200 W CA 0.068 57.450 57.345 0.061 0.000 1.295 200 W CB 0.125 29.593 29.460 0.014 0.000 1.129 200 W HN 0.542 nan 8.180 nan 0.000 0.630 201 S N -0.781 115.150 115.700 0.385 0.000 2.548 201 S HA 0.066 4.537 4.470 0.002 0.000 0.215 201 S C 0.916 175.685 174.600 0.283 0.000 0.976 201 S CA -0.105 58.311 58.200 0.359 0.000 0.908 201 S CB -0.029 63.319 63.200 0.246 0.000 0.781 201 S HN -0.112 nan 8.310 nan 0.000 0.519 202 K N 1.880 122.419 120.400 0.232 0.000 2.339 202 K HA 0.257 4.578 4.320 0.002 0.000 0.286 202 K C -1.256 175.511 176.600 0.278 0.000 1.050 202 K CA -0.707 55.682 56.287 0.170 0.000 0.956 202 K CB 0.121 32.647 32.500 0.043 0.000 0.990 202 K HN 0.372 nan 8.250 nan 0.000 0.475 203 F N 7.099 127.109 119.950 0.100 0.000 2.420 203 F HA 0.477 5.006 4.527 0.002 0.000 0.342 203 F C -1.867 173.953 175.800 0.033 0.000 1.113 203 F CA -1.744 56.321 58.000 0.108 0.000 1.059 203 F CB 1.063 40.049 39.000 -0.025 0.000 1.128 203 F HN 0.479 nan 8.300 nan 0.000 0.475 204 P HA 0.290 nan 4.420 nan 0.000 0.284 204 P C -1.315 175.810 177.300 -0.291 0.000 1.287 204 P CA -0.597 61.946 63.100 -0.928 0.000 0.824 204 P CB 1.495 32.485 31.700 -1.184 0.000 1.180 205 L N 0.958 122.058 121.223 -0.205 0.000 2.461 205 L HA 0.199 4.540 4.340 0.002 0.000 0.272 205 L C 1.430 178.087 176.870 -0.355 0.000 1.197 205 L CA 0.614 55.273 54.840 -0.301 0.000 0.836 205 L CB -0.229 41.580 42.059 -0.417 0.000 1.105 205 L HN 0.598 nan 8.230 nan 0.000 0.477 206 T N -1.044 113.323 114.554 -0.312 0.000 2.849 206 T HA 0.189 4.540 4.350 0.002 0.000 0.284 206 T C 1.018 175.569 174.700 -0.247 0.000 1.004 206 T CA -0.696 61.244 62.100 -0.267 0.000 1.021 206 T CB 0.759 69.473 68.868 -0.256 0.000 1.013 206 T HN 0.540 nan 8.240 nan 0.000 0.527 207 E N 0.754 120.838 120.200 -0.193 0.000 2.118 207 E HA -0.149 4.202 4.350 0.002 0.000 0.195 207 E C 1.671 178.207 176.600 -0.107 0.000 0.992 207 E CA 1.309 57.620 56.400 -0.147 0.000 0.804 207 E CB -0.263 29.371 29.700 -0.109 0.000 0.741 207 E HN 0.664 nan 8.360 nan 0.000 0.458 208 D N 0.792 121.118 120.400 -0.124 0.000 2.117 208 D HA -0.125 4.516 4.640 0.002 0.000 0.198 208 D C 2.060 178.314 176.300 -0.077 0.000 0.982 208 D CA 0.875 54.824 54.000 -0.086 0.000 0.828 208 D CB -0.173 40.513 40.800 -0.190 0.000 0.967 208 D HN 0.268 nan 8.370 nan 0.000 0.464 209 Q N 0.392 120.064 119.800 -0.214 0.000 2.050 209 Q HA -0.121 4.221 4.340 0.002 0.000 0.202 209 Q C 2.140 178.221 176.000 0.135 0.000 0.980 209 Q CA 1.072 56.763 55.803 -0.187 0.000 0.840 209 Q CB 0.022 28.468 28.738 -0.486 0.000 0.898 209 Q HN 0.252 nan 8.270 nan 0.000 0.424 210 K N 0.353 120.740 120.400 -0.021 0.000 2.063 210 K HA -0.182 4.139 4.320 0.002 0.000 0.208 210 K C 2.077 178.710 176.600 0.055 0.000 1.048 210 K CA 1.067 57.337 56.287 -0.027 0.000 0.928 210 K CB -0.232 32.170 32.500 -0.163 0.000 0.713 210 K HN 0.075 nan 8.250 nan 0.000 0.442 211 L N 0.223 121.495 121.223 0.082 0.000 2.017 211 L HA -0.183 4.158 4.340 0.002 0.000 0.208 211 L C 2.016 178.980 176.870 0.158 0.000 1.073 211 L CA 1.730 56.638 54.840 0.112 0.000 0.745 211 L CB -0.566 41.555 42.059 0.103 0.000 0.894 211 L HN 0.109 nan 8.230 nan 0.000 0.432 212 Y N -0.066 120.260 120.300 0.043 0.000 2.097 212 Y HA -0.217 4.334 4.550 0.002 0.000 0.282 212 Y C 2.600 178.519 175.900 0.032 0.000 1.152 212 Y CA 1.703 59.844 58.100 0.069 0.000 1.136 212 Y CB -1.132 37.419 38.460 0.152 0.000 0.975 212 Y HN 0.319 nan 8.280 nan 0.000 0.498 213 A N -0.284 122.659 122.820 0.205 0.000 1.902 213 A HA -0.121 4.200 4.320 0.002 0.000 0.217 213 A C 2.446 179.969 177.584 -0.102 0.000 1.181 213 A CA 1.901 53.900 52.037 -0.063 0.000 0.623 213 A CB -1.280 17.642 19.000 -0.130 0.000 0.818 213 A HN 0.412 nan 8.150 nan 0.000 0.443 214 A N -0.958 121.822 122.820 -0.068 0.000 1.902 214 A HA -0.078 4.243 4.320 0.002 0.000 0.217 214 A C 2.299 179.771 177.584 -0.187 0.000 1.181 214 A CA 2.271 54.206 52.037 -0.170 0.000 0.623 214 A CB -1.281 17.649 19.000 -0.115 0.000 0.818 214 A HN 0.430 nan 8.150 nan 0.000 0.443 215 T N 0.186 114.714 114.554 -0.044 0.000 2.788 215 T HA -0.115 4.236 4.350 0.002 0.000 0.268 215 T C 1.456 176.193 174.700 0.063 0.000 1.044 215 T CA 1.479 63.615 62.100 0.060 0.000 1.139 215 T CB -0.386 68.515 68.868 0.055 0.000 0.867 215 T HN 0.429 nan 8.240 nan 0.000 0.454 216 D N 1.295 121.685 120.400 -0.018 0.000 2.144 216 D HA 0.012 4.653 4.640 0.002 0.000 0.199 216 D C 2.311 178.589 176.300 -0.036 0.000 0.984 216 D CA 1.171 55.152 54.000 -0.032 0.000 0.834 216 D CB -0.359 40.393 40.800 -0.080 0.000 0.955 216 D HN 0.417 nan 8.370 nan 0.000 0.465 217 A N -0.159 122.615 122.820 -0.077 0.000 1.968 217 A HA -0.170 4.151 4.320 0.002 0.000 0.217 217 A C 2.125 179.712 177.584 0.006 0.000 1.169 217 A CA 0.889 52.886 52.037 -0.066 0.000 0.638 217 A CB -0.853 18.066 19.000 -0.135 0.000 0.812 217 A HN 0.318 nan 8.150 nan 0.000 0.446 218 Y N 0.941 121.139 120.300 -0.170 0.000 2.181 218 Y HA -0.107 4.444 4.550 0.002 0.000 0.288 218 Y C 2.556 178.502 175.900 0.076 0.000 1.146 218 Y CA 1.116 59.144 58.100 -0.120 0.000 1.164 218 Y CB -0.644 37.672 38.460 -0.240 0.000 0.982 218 Y HN 0.298 nan 8.280 nan 0.000 0.515 219 A N 0.342 123.133 122.820 -0.049 0.000 1.883 219 A HA -0.142 4.179 4.320 0.002 0.000 0.217 219 A C 2.536 180.070 177.584 -0.083 0.000 1.186 219 A CA 1.924 53.895 52.037 -0.111 0.000 0.624 219 A CB -1.757 17.240 19.000 -0.004 0.000 0.822 219 A HN 0.607 nan 8.150 nan 0.000 0.444 220 G N -1.353 107.445 108.800 -0.005 0.000 2.440 220 G HA2 -0.243 3.719 3.960 0.002 0.000 0.218 220 G HA3 -0.243 3.719 3.960 0.002 0.000 0.218 220 G C 1.483 176.419 174.900 0.061 0.000 1.154 220 G CA 1.202 46.325 45.100 0.038 0.000 0.767 220 G HN 0.548 nan 8.290 nan 0.000 0.552 221 F N 1.148 121.057 119.950 -0.068 0.000 2.113 221 F HA 0.003 4.531 4.527 0.002 0.000 0.297 221 F C 2.394 178.159 175.800 -0.059 0.000 1.103 221 F CA 1.001 58.978 58.000 -0.037 0.000 1.248 221 F CB 0.012 38.992 39.000 -0.032 0.000 0.999 221 F HN -0.004 nan 8.300 nan 0.000 0.475 222 I N 0.701 121.181 120.570 -0.151 0.000 2.252 222 I HA -0.269 3.902 4.170 0.002 0.000 0.245 222 I C 2.519 178.501 176.117 -0.225 0.000 1.102 222 I CA 1.375 62.526 61.300 -0.250 0.000 1.385 222 I CB -1.228 36.567 38.000 -0.342 0.000 1.064 222 I HN 0.257 nan 8.210 nan 0.000 0.414 223 I N -0.206 120.262 120.570 -0.170 0.000 2.179 223 I HA -0.376 3.796 4.170 0.002 0.000 0.242 223 I C 2.707 178.726 176.117 -0.163 0.000 1.088 223 I CA 1.624 62.835 61.300 -0.148 0.000 1.357 223 I CB -0.552 37.380 38.000 -0.113 0.000 1.051 223 I HN 0.133 nan 8.210 nan 0.000 0.409 224 Y N 1.625 121.791 120.300 -0.223 0.000 2.114 224 Y HA -0.296 4.255 4.550 0.002 0.000 0.284 224 Y C 2.854 178.605 175.900 -0.250 0.000 1.143 224 Y CA 1.804 59.776 58.100 -0.213 0.000 1.135 224 Y CB -0.302 38.040 38.460 -0.196 0.000 0.980 224 Y HN -0.042 nan 8.280 nan 0.000 0.499 225 R N 0.475 120.824 120.500 -0.251 0.000 2.083 225 R HA -0.218 4.124 4.340 0.002 0.000 0.237 225 R C 1.919 178.067 176.300 -0.253 0.000 1.137 225 R CA 2.174 58.100 56.100 -0.289 0.000 0.951 225 R CB -0.573 29.477 30.300 -0.418 0.000 0.851 225 R HN 0.571 nan 8.270 nan 0.000 0.434 226 N N -0.012 118.553 118.700 -0.225 0.000 2.188 226 N HA -0.134 4.607 4.740 0.002 0.000 0.184 226 N C 1.878 177.269 175.510 -0.198 0.000 1.018 226 N CA 0.976 53.923 53.050 -0.171 0.000 0.858 226 N CB 0.002 38.407 38.487 -0.136 0.000 0.989 226 N HN 0.220 nan 8.380 nan 0.000 0.426 227 L N 0.974 122.033 121.223 -0.274 0.000 2.095 227 L HA -0.077 4.264 4.340 0.002 0.000 0.204 227 L C 2.619 179.295 176.870 -0.324 0.000 1.080 227 L CA 0.801 55.468 54.840 -0.290 0.000 0.759 227 L CB -0.356 41.498 42.059 -0.342 0.000 0.914 227 L HN 0.184 nan 8.230 nan 0.000 0.439 228 E N 0.764 120.677 120.200 -0.478 0.000 2.160 228 E HA -0.264 4.087 4.350 0.002 0.000 0.195 228 E C 2.132 178.604 176.600 -0.213 0.000 0.991 228 E CA 1.188 57.335 56.400 -0.421 0.000 0.810 228 E CB -0.014 29.375 29.700 -0.519 0.000 0.742 228 E HN 0.349 nan 8.360 nan 0.000 0.466 229 I N 1.327 121.793 120.570 -0.173 0.000 2.546 229 I HA -0.092 4.079 4.170 0.002 0.000 0.255 229 I C 0.866 176.932 176.117 -0.086 0.000 1.163 229 I CA 0.359 61.596 61.300 -0.104 0.000 1.457 229 I CB -0.388 37.561 38.000 -0.084 0.000 1.092 229 I HN 0.009 nan 8.210 nan 0.000 0.434 230 L N 1.613 122.776 121.223 -0.101 0.000 2.483 230 L HA 0.088 4.429 4.340 0.002 0.000 0.275 230 L C 0.029 176.863 176.870 -0.061 0.000 1.220 230 L CA 0.771 55.567 54.840 -0.073 0.000 0.833 230 L CB 0.179 42.192 42.059 -0.076 0.000 1.102 230 L HN 0.213 nan 8.230 nan 0.000 0.490 231 D N 0.000 120.375 120.400 -0.042 0.000 6.856 231 D HA 0.000 4.641 4.640 0.002 0.000 0.175 231 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 231 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683