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 2uy7_1_D DATA FIRST_RESID 8 DATA SEQUENCE QGKVTFNNTV VDAPcSISQK SADQSIDFGQ LSKSFLEAGG VSKPMDLDIE DATA SEQUENCE LVNcDITAFK GXXGAKKGTV KLAFTGPIVN GHSDELDTNG GTGTAIVVQG DATA SEQUENCE AGKNVVFDGS EGDANTLKDG ENVLHYTAVV KKSSAVGAAV TEGAFSAVAN DATA SEQUENCE FNLTYQ 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.006 176.000 0.010 0.000 1.003 8 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 8 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 9 G N 0.646 109.453 108.800 0.011 0.000 2.298 9 G HA2 0.137 4.097 3.960 0.000 0.000 0.309 9 G HA3 0.137 4.097 3.960 0.000 0.000 0.309 9 G C 0.215 175.125 174.900 0.016 0.000 1.279 9 G CA 0.066 45.171 45.100 0.009 0.000 1.042 9 G HN 1.126 nan 8.290 nan 0.000 0.480 10 K N -0.252 120.156 120.400 0.014 0.000 2.476 10 K HA 0.374 4.694 4.320 0.000 0.000 0.196 10 K C 1.894 178.511 176.600 0.028 0.000 1.025 10 K CA 0.922 57.222 56.287 0.021 0.000 1.138 10 K CB 0.078 32.583 32.500 0.008 0.000 0.860 10 K HN 0.597 nan 8.250 nan 0.000 0.515 11 V N 0.329 120.259 119.914 0.027 0.000 2.878 11 V HA 0.079 4.199 4.120 0.000 0.000 0.250 11 V C 0.909 177.042 176.094 0.065 0.000 1.075 11 V CA 1.390 63.707 62.300 0.028 0.000 1.096 11 V CB -0.362 31.471 31.823 0.018 0.000 0.724 11 V HN 0.434 nan 8.190 nan 0.000 0.467 12 T N 0.306 114.904 114.554 0.073 0.000 2.916 12 T HA 0.390 4.740 4.350 0.000 0.000 0.303 12 T C -0.801 174.012 174.700 0.189 0.000 1.025 12 T CA 0.304 62.463 62.100 0.098 0.000 1.142 12 T CB -0.028 68.873 68.868 0.056 0.000 0.947 12 T HN 0.370 nan 8.240 nan 0.000 0.544 13 F N 4.858 124.806 119.950 -0.004 0.000 2.557 13 F HA 0.596 5.123 4.527 0.000 0.000 0.316 13 F C -0.630 175.168 175.800 -0.003 0.000 1.141 13 F CA -1.016 56.982 58.000 -0.004 0.000 0.922 13 F CB 1.666 40.663 39.000 -0.004 0.000 1.194 13 F HN 0.893 nan 8.300 nan 0.000 0.443 14 N N 3.659 121.920 118.700 -0.732 0.000 3.356 14 N HA 0.081 4.821 4.740 0.000 0.000 0.246 14 N C -0.444 174.757 175.510 -0.515 0.000 1.480 14 N CA -0.625 52.034 53.050 -0.652 0.000 0.877 14 N CB 0.331 38.653 38.487 -0.275 0.000 1.431 14 N HN 0.462 nan 8.380 nan 0.000 0.500 15 N N 0.278 118.778 118.700 -0.332 0.000 2.069 15 N HA -0.129 4.611 4.740 0.000 0.000 0.196 15 N C -0.010 175.427 175.510 -0.122 0.000 1.024 15 N CA 1.867 54.801 53.050 -0.192 0.000 0.869 15 N CB -0.939 37.475 38.487 -0.123 0.000 1.035 15 N HN 0.667 nan 8.380 nan 0.000 0.434 16 T N 3.217 117.708 114.554 -0.104 0.000 2.704 16 T HA 0.081 4.431 4.350 0.000 0.000 0.271 16 T C 0.586 175.270 174.700 -0.027 0.000 1.000 16 T CA -0.052 62.016 62.100 -0.054 0.000 1.216 16 T CB 0.428 69.269 68.868 -0.045 0.000 0.961 16 T HN -0.104 nan 8.240 nan 0.000 0.515 17 V N 4.723 124.631 119.914 -0.009 0.000 2.811 17 V HA 0.183 4.303 4.120 0.000 0.000 0.302 17 V C 0.535 176.637 176.094 0.013 0.000 1.063 17 V CA -0.435 61.872 62.300 0.012 0.000 1.088 17 V CB 1.315 33.146 31.823 0.014 0.000 0.982 17 V HN 0.635 nan 8.190 nan 0.000 0.485 18 V N 3.129 123.056 119.914 0.021 0.000 2.409 18 V HA 0.271 4.391 4.120 0.000 0.000 0.291 18 V C -0.196 175.904 176.094 0.009 0.000 1.020 18 V CA -0.721 61.587 62.300 0.013 0.000 0.848 18 V CB 1.719 33.551 31.823 0.015 0.000 0.990 18 V HN 0.939 nan 8.190 nan 0.000 0.430 19 D N 3.965 124.368 120.400 0.006 0.000 2.450 19 D HA 0.409 5.049 4.640 0.000 0.000 0.247 19 D C 0.191 176.479 176.300 -0.020 0.000 1.162 19 D CA 0.510 54.515 54.000 0.008 0.000 0.879 19 D CB 1.346 42.159 40.800 0.021 0.000 1.163 19 D HN 0.784 nan 8.370 nan 0.000 0.472 20 A N 4.339 127.150 122.820 -0.015 0.000 2.325 20 A HA 0.684 5.004 4.320 0.000 0.000 0.333 20 A C -2.363 175.172 177.584 -0.082 0.000 1.155 20 A CA -1.294 50.712 52.037 -0.052 0.000 0.814 20 A CB 0.851 19.838 19.000 -0.022 0.000 1.206 20 A HN 0.484 nan 8.150 nan 0.000 0.482 21 P HA 0.387 nan 4.420 nan 0.000 0.276 21 P C -0.574 176.732 177.300 0.011 0.000 1.261 21 P CA -0.521 62.390 63.100 -0.315 0.000 0.800 21 P CB 0.424 31.794 31.700 -0.550 0.000 1.066 22 c N 0.131 118.861 118.600 0.217 0.000 2.595 22 c HA 0.482 5.052 4.570 0.000 0.000 0.384 22 c C 0.954 175.106 174.090 0.103 0.000 1.289 22 c CA 0.155 56.576 56.329 0.153 0.000 2.372 22 c CB 0.076 42.680 42.510 0.157 0.000 2.593 22 c HN 0.525 nan 8.230 nan 0.000 0.639 23 S N 1.351 117.085 115.700 0.057 0.000 2.502 23 S HA 0.741 5.211 4.470 0.000 0.000 0.304 23 S C -0.624 173.995 174.600 0.031 0.000 1.097 23 S CA -0.688 57.537 58.200 0.043 0.000 1.045 23 S CB 0.423 63.634 63.200 0.018 0.000 1.019 23 S HN 0.645 nan 8.310 nan 0.000 0.481 24 I N 2.391 122.984 120.570 0.039 0.000 2.707 24 I HA 0.932 5.102 4.170 0.000 0.000 0.309 24 I C -0.388 175.717 176.117 -0.021 0.000 1.001 24 I CA -0.562 60.739 61.300 0.003 0.000 1.129 24 I CB 2.075 40.077 38.000 0.003 0.000 1.308 24 I HN 0.695 nan 8.210 nan 0.000 0.466 25 S N 2.732 118.405 115.700 -0.045 0.000 2.588 25 S HA 0.604 5.074 4.470 0.000 0.000 0.269 25 S C -1.105 173.461 174.600 -0.057 0.000 1.157 25 S CA -0.862 57.313 58.200 -0.043 0.000 0.824 25 S CB 2.086 65.266 63.200 -0.033 0.000 1.126 25 S HN 0.867 nan 8.310 nan 0.000 0.464 26 Q N -0.169 119.600 119.800 -0.052 0.000 2.991 26 Q HA 0.654 4.994 4.340 0.000 0.000 0.322 26 Q C 1.001 176.973 176.000 -0.047 0.000 0.978 26 Q CA -0.773 54.998 55.803 -0.054 0.000 0.787 26 Q CB 0.649 29.351 28.738 -0.060 0.000 1.492 26 Q HN 0.757 nan 8.270 nan 0.000 0.498 27 K N 0.211 120.582 120.400 -0.047 0.000 2.155 27 K HA 0.012 4.332 4.320 0.000 0.000 0.203 27 K C 1.129 177.705 176.600 -0.040 0.000 1.052 27 K CA 1.600 57.862 56.287 -0.042 0.000 0.948 27 K CB -0.442 32.033 32.500 -0.043 0.000 0.728 27 K HN 0.550 nan 8.250 nan 0.000 0.448 28 S N -0.696 114.977 115.700 -0.045 0.000 2.475 28 S HA 0.596 5.066 4.470 0.000 0.000 0.281 28 S C 1.363 175.939 174.600 -0.040 0.000 1.198 28 S CA -0.166 58.007 58.200 -0.045 0.000 1.063 28 S CB 1.663 64.830 63.200 -0.056 0.000 0.972 28 S HN 0.617 nan 8.310 nan 0.000 0.486 29 A N 2.499 125.299 122.820 -0.034 0.000 2.042 29 A HA -0.152 4.168 4.320 0.000 0.000 0.222 29 A C 1.529 179.095 177.584 -0.030 0.000 1.167 29 A CA 1.753 53.773 52.037 -0.029 0.000 0.649 29 A CB -0.678 18.307 19.000 -0.025 0.000 0.809 29 A HN 0.968 nan 8.150 nan 0.000 0.457 30 D N -1.130 119.249 120.400 -0.036 0.000 2.427 30 D HA 0.088 4.728 4.640 0.000 0.000 0.224 30 D C -0.187 176.088 176.300 -0.042 0.000 1.157 30 D CA 0.016 53.995 54.000 -0.036 0.000 0.828 30 D CB -0.828 39.950 40.800 -0.037 0.000 0.974 30 D HN 0.533 nan 8.370 nan 0.000 0.498 31 Q N 0.274 120.047 119.800 -0.045 0.000 2.443 31 Q HA -0.183 4.157 4.340 0.000 0.000 0.337 31 Q C -0.563 175.399 176.000 -0.065 0.000 1.401 31 Q CA 0.887 56.659 55.803 -0.052 0.000 0.943 31 Q CB -2.181 26.532 28.738 -0.041 0.000 1.177 31 Q HN 0.627 nan 8.270 nan 0.000 0.394 32 S N -2.010 113.643 115.700 -0.079 0.000 2.627 32 S HA 0.963 5.433 4.470 0.000 0.000 0.283 32 S C -0.243 174.274 174.600 -0.138 0.000 1.127 32 S CA -0.454 57.678 58.200 -0.113 0.000 0.863 32 S CB 2.517 65.650 63.200 -0.112 0.000 1.121 32 S HN 0.764 nan 8.310 nan 0.000 0.479 33 I N 1.076 121.515 120.570 -0.218 0.000 2.512 33 I HA 0.738 4.908 4.170 0.000 0.000 0.287 33 I C -0.897 174.970 176.117 -0.417 0.000 1.069 33 I CA -1.097 60.049 61.300 -0.257 0.000 1.056 33 I CB 1.047 38.906 38.000 -0.235 0.000 1.229 33 I HN 0.972 nan 8.210 nan 0.000 0.429 34 D N 2.855 123.095 120.400 -0.267 0.000 2.225 34 D HA 0.464 5.104 4.640 0.000 0.000 0.248 34 D C 0.112 176.331 176.300 -0.135 0.000 1.096 34 D CA -0.359 53.503 54.000 -0.230 0.000 0.863 34 D CB 0.904 41.650 40.800 -0.089 0.000 1.156 34 D HN 0.518 nan 8.370 nan 0.000 0.450 35 F N 1.492 121.459 119.950 0.029 0.000 2.664 35 F HA 0.233 4.760 4.527 -0.000 0.000 0.296 35 F C 2.129 177.946 175.800 0.028 0.000 1.125 35 F CA 0.298 58.323 58.000 0.041 0.000 1.444 35 F CB 0.457 39.502 39.000 0.075 0.000 1.114 35 F HN 0.759 nan 8.300 nan 0.000 0.576 36 G N 0.549 109.459 108.800 0.183 0.000 3.692 36 G HA2 -0.191 3.769 3.960 0.000 0.000 0.265 36 G HA3 -0.191 3.769 3.960 0.000 0.000 0.265 36 G C -0.569 174.388 174.900 0.094 0.000 1.733 36 G CA 0.062 45.226 45.100 0.106 0.000 1.144 36 G HN 0.265 nan 8.290 nan 0.000 0.602 37 Q N 0.425 120.270 119.800 0.074 0.000 2.468 37 Q HA 0.647 4.987 4.340 0.000 0.000 0.263 37 Q C -1.274 174.730 176.000 0.006 0.000 0.979 37 Q CA -0.619 55.213 55.803 0.047 0.000 0.932 37 Q CB 1.129 29.881 28.738 0.023 0.000 1.462 37 Q HN 1.088 nan 8.270 nan 0.000 0.403 38 L N 0.483 121.709 121.223 0.004 0.000 2.309 38 L HA 0.736 5.076 4.340 0.000 0.000 0.261 38 L C 0.087 176.945 176.870 -0.019 0.000 1.021 38 L CA -1.208 53.611 54.840 -0.034 0.000 0.823 38 L CB 2.039 44.091 42.059 -0.012 0.000 1.366 38 L HN 0.729 nan 8.230 nan 0.000 0.423 39 S N 0.006 115.696 115.700 -0.016 0.000 2.475 39 S HA 0.375 4.845 4.470 0.000 0.000 0.281 39 S C 0.859 175.510 174.600 0.085 0.000 1.198 39 S CA 0.164 58.388 58.200 0.040 0.000 1.063 39 S CB 1.511 64.749 63.200 0.064 0.000 0.972 39 S HN 0.692 nan 8.310 nan 0.000 0.486 40 K N 3.559 123.984 120.400 0.041 0.000 2.097 40 K HA -0.023 4.297 4.320 0.000 0.000 0.206 40 K C 2.550 179.168 176.600 0.030 0.000 1.049 40 K CA 2.241 58.539 56.287 0.019 0.000 0.933 40 K CB -1.741 30.758 32.500 -0.002 0.000 0.717 40 K HN 0.920 nan 8.250 nan 0.000 0.442 41 S N 0.016 115.747 115.700 0.051 0.000 2.345 41 S HA 0.098 4.568 4.470 0.000 0.000 0.219 41 S C 1.990 176.624 174.600 0.056 0.000 1.031 41 S CA 1.409 59.633 58.200 0.040 0.000 0.984 41 S CB -0.422 62.803 63.200 0.043 0.000 0.874 41 S HN 0.539 nan 8.310 nan 0.000 0.451 42 F N 1.561 121.492 119.950 -0.032 0.000 2.087 42 F HA -0.160 4.367 4.527 0.000 0.000 0.299 42 F C 1.909 177.683 175.800 -0.043 0.000 1.100 42 F CA 1.899 59.880 58.000 -0.033 0.000 1.226 42 F CB -0.219 38.763 39.000 -0.031 0.000 0.983 42 F HN 0.286 nan 8.300 nan 0.000 0.479 43 L N -0.048 121.248 121.223 0.123 0.000 2.418 43 L HA -0.060 4.280 4.340 0.000 0.000 0.218 43 L C 2.178 178.999 176.870 -0.081 0.000 1.125 43 L CA 0.982 55.823 54.840 0.001 0.000 0.835 43 L CB -0.470 41.629 42.059 0.066 0.000 0.953 43 L HN 0.168 nan 8.230 nan 0.000 0.454 44 E N 1.226 121.388 120.200 -0.063 0.000 2.110 44 E HA -0.082 4.268 4.350 0.000 0.000 0.193 44 E C 0.518 177.061 176.600 -0.095 0.000 0.988 44 E CA 1.116 57.475 56.400 -0.068 0.000 0.804 44 E CB -0.006 29.668 29.700 -0.045 0.000 0.745 44 E HN 0.428 nan 8.360 nan 0.000 0.458 45 A N -0.652 122.086 122.820 -0.136 0.000 2.293 45 A HA 0.638 4.958 4.320 0.000 0.000 0.312 45 A C 1.084 178.528 177.584 -0.232 0.000 1.309 45 A CA -0.084 51.861 52.037 -0.153 0.000 0.839 45 A CB 0.355 19.274 19.000 -0.135 0.000 1.155 45 A HN 0.347 nan 8.150 nan 0.000 0.501 46 G N 2.917 111.604 108.800 -0.188 0.000 3.523 46 G HA2 -0.067 3.893 3.960 0.000 0.000 0.361 46 G HA3 -0.067 3.893 3.960 0.000 0.000 0.361 46 G C 1.566 176.287 174.900 -0.299 0.000 1.349 46 G CA 1.075 46.051 45.100 -0.207 0.000 1.173 46 G HN 2.618 nan 8.290 nan 0.000 0.709 47 G N -0.348 108.129 108.800 -0.539 0.000 2.761 47 G HA2 0.203 4.163 3.960 0.000 0.000 0.344 47 G HA3 0.203 4.163 3.960 0.000 0.000 0.344 47 G C 0.010 174.766 174.900 -0.240 0.000 0.127 47 G CA 0.535 45.044 45.100 -0.985 0.000 1.225 47 G HN 1.493 nan 8.290 nan 0.000 0.515 48 V N 3.744 123.689 119.914 0.052 0.000 2.532 48 V HA 0.572 4.692 4.120 0.000 0.000 0.295 48 V C 1.005 177.235 176.094 0.227 0.000 1.041 48 V CA -0.097 62.276 62.300 0.121 0.000 0.926 48 V CB 1.777 33.618 31.823 0.031 0.000 0.992 48 V HN 1.208 nan 8.190 nan 0.000 0.457 49 S N 3.425 119.179 115.700 0.090 0.000 2.589 49 S HA 0.513 4.983 4.470 0.000 0.000 0.265 49 S C 0.296 174.889 174.600 -0.011 0.000 1.342 49 S CA -0.138 58.062 58.200 -0.001 0.000 1.005 49 S CB 0.496 63.612 63.200 -0.141 0.000 0.909 49 S HN 1.107 nan 8.310 nan 0.000 0.555 50 K N 1.716 122.109 120.400 -0.011 0.000 2.485 50 K HA 0.317 4.637 4.320 0.000 0.000 0.277 50 K C -2.229 174.395 176.600 0.041 0.000 0.990 50 K CA -1.263 55.037 56.287 0.022 0.000 0.994 50 K CB -1.401 31.117 32.500 0.029 0.000 0.906 50 K HN 0.762 nan 8.250 nan 0.000 0.488 51 P HA 0.250 nan 4.420 nan 0.000 0.281 51 P C -0.933 176.451 177.300 0.140 0.000 1.252 51 P CA -0.313 62.841 63.100 0.090 0.000 0.778 51 P CB 0.806 32.550 31.700 0.074 0.000 0.895 52 M N 2.214 121.940 119.600 0.211 0.000 2.364 52 M HA 0.261 4.741 4.480 0.000 0.000 0.334 52 M C -0.006 176.410 176.300 0.194 0.000 1.107 52 M CA -0.614 54.820 55.300 0.223 0.000 0.988 52 M CB 1.208 34.013 32.600 0.340 0.000 1.673 52 M HN 0.246 nan 8.290 nan 0.000 0.441 53 D N 3.165 123.653 120.400 0.147 0.000 2.417 53 D HA 0.149 4.789 4.640 0.000 0.000 0.250 53 D C -0.422 175.946 176.300 0.114 0.000 1.166 53 D CA 0.299 54.386 54.000 0.145 0.000 0.881 53 D CB 1.167 41.988 40.800 0.035 0.000 1.164 53 D HN 0.485 nan 8.370 nan 0.000 0.467 54 L N 3.827 125.159 121.223 0.182 0.000 2.445 54 L HA 0.196 4.536 4.340 0.000 0.000 0.252 54 L C -0.937 176.042 176.870 0.182 0.000 1.105 54 L CA -0.607 54.324 54.840 0.151 0.000 0.943 54 L CB 0.407 42.577 42.059 0.185 0.000 1.277 54 L HN 0.145 nan 8.230 nan 0.000 0.465 55 D N 4.974 125.404 120.400 0.050 0.000 2.249 55 D HA 0.387 5.027 4.640 0.000 0.000 0.246 55 D C -0.071 176.224 176.300 -0.009 0.000 1.114 55 D CA 0.049 54.053 54.000 0.007 0.000 0.854 55 D CB 2.522 43.256 40.800 -0.110 0.000 1.132 55 D HN 0.367 nan 8.370 nan 0.000 0.461 56 I N 1.671 122.242 120.570 0.001 0.000 2.382 56 I HA 0.128 4.298 4.170 0.000 0.000 0.285 56 I C 0.472 176.544 176.117 -0.076 0.000 1.007 56 I CA -0.625 60.621 61.300 -0.090 0.000 1.142 56 I CB 1.611 39.468 38.000 -0.238 0.000 1.289 56 I HN 0.157 nan 8.210 nan 0.000 0.453 57 E N 7.135 127.290 120.200 -0.075 0.000 2.259 57 E HA 0.381 4.731 4.350 0.000 0.000 0.281 57 E C -1.144 175.412 176.600 -0.074 0.000 1.037 57 E CA -0.556 55.804 56.400 -0.066 0.000 0.854 57 E CB 0.985 30.654 29.700 -0.053 0.000 1.051 57 E HN 0.520 nan 8.360 nan 0.000 0.409 58 L N 5.081 126.246 121.223 -0.096 0.000 2.265 58 L HA 0.416 4.756 4.340 0.000 0.000 0.289 58 L C -0.483 176.343 176.870 -0.073 0.000 1.033 58 L CA -0.762 54.006 54.840 -0.119 0.000 0.814 58 L CB 1.193 43.085 42.059 -0.277 0.000 1.203 58 L HN 0.329 nan 8.230 nan 0.000 0.423 59 V N 2.687 122.578 119.914 -0.038 0.000 3.046 59 V HA 0.477 4.597 4.120 0.000 0.000 0.316 59 V C 0.338 176.432 176.094 -0.001 0.000 1.104 59 V CA -0.493 61.796 62.300 -0.018 0.000 1.006 59 V CB 1.862 33.676 31.823 -0.015 0.000 1.058 59 V HN 0.924 nan 8.190 nan 0.000 0.440 60 N N -1.034 117.668 118.700 0.005 0.000 2.946 60 N HA -0.185 4.555 4.740 0.000 0.000 0.223 60 N C 0.091 175.618 175.510 0.028 0.000 0.850 60 N CA 1.649 54.707 53.050 0.013 0.000 1.057 60 N CB -1.393 37.099 38.487 0.009 0.000 1.020 60 N HN 0.982 nan 8.380 nan 0.000 0.616 61 c N -0.900 117.724 118.600 0.041 0.000 2.486 61 c HA 0.711 5.281 4.570 0.000 0.000 0.348 61 c C 0.501 174.644 174.090 0.088 0.000 1.203 61 c CA -1.445 54.934 56.329 0.083 0.000 1.911 61 c CB 1.633 44.235 42.510 0.154 0.000 2.340 61 c HN 0.318 nan 8.230 nan 0.000 0.511 62 D N 0.606 121.080 120.400 0.124 0.000 2.359 62 D HA 0.315 4.955 4.640 0.000 0.000 0.250 62 D C 1.205 177.610 176.300 0.175 0.000 1.264 62 D CA 0.095 54.167 54.000 0.120 0.000 0.911 62 D CB 0.504 41.372 40.800 0.113 0.000 1.056 62 D HN 0.773 nan 8.370 nan 0.000 0.499 63 I N 2.933 123.581 120.570 0.129 0.000 2.953 63 I HA -0.209 3.961 4.170 0.000 0.000 0.271 63 I C 2.204 178.457 176.117 0.226 0.000 1.286 63 I CA 1.681 63.074 61.300 0.154 0.000 1.449 63 I CB -1.368 36.669 38.000 0.062 0.000 1.086 63 I HN 0.544 nan 8.210 nan 0.000 0.483 64 T N 0.745 115.401 114.554 0.170 0.000 2.607 64 T HA -0.172 4.178 4.350 0.000 0.000 0.267 64 T C 2.505 177.283 174.700 0.131 0.000 1.049 64 T CA 2.305 64.482 62.100 0.128 0.000 1.162 64 T CB -0.633 68.287 68.868 0.087 0.000 0.863 64 T HN 0.999 nan 8.240 nan 0.000 0.424 65 A N 0.976 123.873 122.820 0.128 0.000 1.997 65 A HA -0.081 4.239 4.320 0.000 0.000 0.221 65 A C 1.196 178.703 177.584 -0.128 0.000 1.172 65 A CA 1.287 53.310 52.037 -0.024 0.000 0.645 65 A CB -1.031 17.908 19.000 -0.101 0.000 0.813 65 A HN 0.517 nan 8.150 nan 0.000 0.454 66 F N 0.454 120.415 119.950 0.019 0.000 2.668 66 F HA 0.380 4.907 4.527 0.000 0.000 0.365 66 F C 1.643 177.457 175.800 0.024 0.000 1.165 66 F CA 0.578 58.593 58.000 0.025 0.000 1.344 66 F CB -1.076 37.955 39.000 0.051 0.000 1.658 66 F HN 0.441 nan 8.300 nan 0.000 0.620 67 K N -0.419 120.023 120.400 0.070 0.000 3.086 67 K HA -0.188 4.132 4.320 0.000 0.000 0.288 67 K C 0.719 177.361 176.600 0.071 0.000 1.127 67 K CA 1.224 57.543 56.287 0.053 0.000 0.854 67 K CB -2.199 30.328 32.500 0.045 0.000 1.213 67 K HN 0.816 nan 8.250 nan 0.000 0.456 72 A N -1.284 121.545 122.820 0.016 0.000 2.604 72 A HA 1.086 5.406 4.320 0.000 0.000 0.295 72 A C 0.038 177.621 177.584 -0.002 0.000 1.067 72 A CA 0.573 52.615 52.037 0.009 0.000 0.683 72 A CB 1.254 20.261 19.000 0.011 0.000 1.281 72 A HN 2.390 nan 8.150 nan 0.000 0.407 73 K N 0.302 120.696 120.400 -0.011 0.000 1.836 73 K HA 0.133 4.453 4.320 0.000 0.000 0.128 73 K C 0.419 177.006 176.600 -0.022 0.000 2.070 73 K CA 0.725 57.003 56.287 -0.015 0.000 0.974 73 K CB -0.395 32.100 32.500 -0.008 0.000 2.150 73 K HN 0.451 nan 8.250 nan 0.000 0.386 74 K N 1.167 121.553 120.400 -0.023 0.000 2.410 74 K HA 0.195 4.515 4.320 0.000 0.000 0.200 74 K C 0.925 177.496 176.600 -0.048 0.000 1.023 74 K CA 0.189 56.460 56.287 -0.027 0.000 1.149 74 K CB 0.239 32.731 32.500 -0.014 0.000 0.859 74 K HN 0.547 nan 8.250 nan 0.000 0.514 75 G N 2.700 111.458 108.800 -0.069 0.000 2.842 75 G HA2 -0.204 3.756 3.960 0.000 0.000 0.309 75 G HA3 -0.204 3.756 3.960 0.000 0.000 0.309 75 G C 0.781 175.606 174.900 -0.125 0.000 0.380 75 G CA 0.874 45.903 45.100 -0.119 0.000 1.225 75 G HN 0.316 nan 8.290 nan 0.000 0.204 76 T N -1.316 113.158 114.554 -0.135 0.000 3.092 76 T HA 0.389 4.739 4.350 0.000 0.000 0.258 76 T C 0.335 174.923 174.700 -0.187 0.000 1.031 76 T CA -0.157 61.879 62.100 -0.107 0.000 0.925 76 T CB 0.665 69.512 68.868 -0.036 0.000 1.036 76 T HN 0.280 nan 8.240 nan 0.000 0.544 77 V N 1.539 121.249 119.914 -0.339 0.000 2.525 77 V HA 0.454 4.574 4.120 0.000 0.000 0.299 77 V C -0.404 175.371 176.094 -0.531 0.000 1.034 77 V CA -1.366 60.596 62.300 -0.562 0.000 0.863 77 V CB 2.059 33.391 31.823 -0.819 0.000 0.999 77 V HN 0.310 nan 8.190 nan 0.000 0.423 78 K N 4.789 124.931 120.400 -0.431 0.000 2.172 78 K HA 0.686 5.006 4.320 0.000 0.000 0.276 78 K C -1.153 175.237 176.600 -0.349 0.000 1.013 78 K CA -0.472 55.625 56.287 -0.317 0.000 0.913 78 K CB 1.496 33.865 32.500 -0.217 0.000 1.055 78 K HN 0.674 nan 8.250 nan 0.000 0.461 79 L N 3.063 124.120 121.223 -0.277 0.000 2.346 79 L HA 0.797 5.137 4.340 0.000 0.000 0.274 79 L C -1.533 175.197 176.870 -0.233 0.000 1.007 79 L CA -0.357 54.300 54.840 -0.304 0.000 0.818 79 L CB 1.859 43.831 42.059 -0.146 0.000 1.284 79 L HN 0.913 nan 8.230 nan 0.000 0.424 80 A N 3.278 125.882 122.820 -0.361 0.000 2.583 80 A HA 0.594 4.914 4.320 0.000 0.000 0.298 80 A C -1.843 175.593 177.584 -0.245 0.000 1.055 80 A CA -0.473 51.462 52.037 -0.171 0.000 0.714 80 A CB 0.748 19.687 19.000 -0.102 0.000 1.277 80 A HN 0.510 nan 8.150 nan 0.000 0.406 81 F N 0.763 120.663 119.950 -0.084 0.000 2.399 81 F HA 0.795 5.322 4.527 -0.000 0.000 0.328 81 F C 0.954 176.801 175.800 0.080 0.000 1.084 81 F CA 0.116 58.115 58.000 -0.001 0.000 1.053 81 F CB 2.518 41.435 39.000 -0.138 0.000 1.209 81 F HN 0.492 nan 8.300 nan 0.000 0.502 82 T N 0.641 115.414 114.554 0.366 0.000 2.916 82 T HA 0.778 5.128 4.350 0.000 0.000 0.305 82 T C -0.557 174.326 174.700 0.306 0.000 1.119 82 T CA -0.886 61.387 62.100 0.287 0.000 1.008 82 T CB 1.940 70.894 68.868 0.143 0.000 1.129 82 T HN 1.012 nan 8.240 nan 0.000 0.480 83 G N 2.263 111.199 108.800 0.226 0.000 2.338 83 G HA2 0.534 4.494 3.960 0.000 0.000 0.295 83 G HA3 0.534 4.494 3.960 0.000 0.000 0.295 83 G C -3.275 171.648 174.900 0.039 0.000 1.461 83 G CA -0.925 44.235 45.100 0.100 0.000 0.817 83 G HN 0.543 nan 8.290 nan 0.000 0.556 84 P HA 0.429 nan 4.420 nan 0.000 0.264 84 P C 0.227 177.509 177.300 -0.031 0.000 1.229 84 P CA 0.413 63.510 63.100 -0.004 0.000 0.780 84 P CB 0.319 32.016 31.700 -0.005 0.000 0.808 85 I N 4.724 125.304 120.570 0.017 0.000 2.336 85 I HA 0.204 4.374 4.170 0.000 0.000 0.292 85 I C 0.774 176.922 176.117 0.052 0.000 0.991 85 I CA -1.299 60.023 61.300 0.036 0.000 1.227 85 I CB 1.233 39.301 38.000 0.114 0.000 1.366 85 I HN 0.160 nan 8.210 nan 0.000 0.466 86 V N 5.676 125.629 119.914 0.065 0.000 2.790 86 V HA -0.090 4.030 4.120 0.000 0.000 0.304 86 V C 1.324 177.467 176.094 0.082 0.000 1.142 86 V CA 0.193 62.548 62.300 0.091 0.000 1.282 86 V CB 0.130 32.037 31.823 0.140 0.000 0.877 86 V HN 1.038 nan 8.190 nan 0.000 0.504 87 N N 3.841 122.569 118.700 0.047 0.000 2.315 87 N HA -0.039 4.701 4.740 0.000 0.000 0.270 87 N C 1.160 176.597 175.510 -0.122 0.000 1.329 87 N CA 1.398 54.441 53.050 -0.010 0.000 0.860 87 N CB 0.461 38.946 38.487 -0.004 0.000 1.095 87 N HN 1.146 nan 8.380 nan 0.000 0.487 88 G N 3.251 111.948 108.800 -0.172 0.000 2.153 88 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 88 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 88 G C -0.291 174.232 174.900 -0.629 0.000 0.994 88 G CA 0.206 45.088 45.100 -0.364 0.000 0.698 88 G HN 0.846 nan 8.290 nan 0.000 0.521 89 H N -0.174 118.920 119.070 0.041 0.000 2.562 89 H HA 0.304 4.860 4.556 0.000 0.000 0.230 89 H C 1.169 176.546 175.328 0.082 0.000 1.415 89 H CA 0.021 56.099 56.048 0.051 0.000 1.454 89 H CB 0.370 30.157 29.762 0.042 0.000 1.716 89 H HN 0.415 nan 8.280 nan 0.000 0.538 90 S N 0.052 115.851 115.700 0.164 0.000 2.795 90 S HA -0.094 4.376 4.470 0.000 0.000 0.236 90 S C 0.677 175.427 174.600 0.250 0.000 0.973 90 S CA 0.445 58.754 58.200 0.182 0.000 0.982 90 S CB -0.262 63.013 63.200 0.125 0.000 0.786 90 S HN 0.553 nan 8.310 nan 0.000 0.538 91 D N -0.086 120.468 120.400 0.256 0.000 2.571 91 D HA 0.158 4.798 4.640 0.000 0.000 0.239 91 D C -0.557 175.947 176.300 0.340 0.000 1.267 91 D CA -0.331 53.830 54.000 0.268 0.000 0.823 91 D CB -0.022 40.859 40.800 0.134 0.000 1.056 91 D HN 0.527 nan 8.370 nan 0.000 0.494 92 E N 0.921 121.299 120.200 0.297 0.000 2.283 92 E HA 0.255 4.605 4.350 0.000 0.000 0.258 92 E C -1.094 175.452 176.600 -0.090 0.000 0.893 92 E CA -0.983 55.495 56.400 0.129 0.000 0.798 92 E CB 2.445 32.196 29.700 0.084 0.000 1.242 92 E HN -0.045 nan 8.360 nan 0.000 0.414 93 L N 2.745 123.719 121.223 -0.414 0.000 2.453 93 L HA 0.149 4.489 4.340 0.000 0.000 0.272 93 L C -0.107 176.668 176.870 -0.159 0.000 1.182 93 L CA 0.690 55.175 54.840 -0.592 0.000 0.858 93 L CB 0.424 42.027 42.059 -0.760 0.000 1.120 93 L HN 0.555 nan 8.230 nan 0.000 0.474 94 D N 2.031 122.375 120.400 -0.094 0.000 2.384 94 D HA 0.474 5.114 4.640 0.000 0.000 0.250 94 D C 0.321 176.685 176.300 0.106 0.000 1.029 94 D CA 0.461 54.482 54.000 0.036 0.000 0.990 94 D CB 1.410 42.224 40.800 0.025 0.000 1.175 94 D HN 0.817 nan 8.370 nan 0.000 0.532 95 T N 1.113 115.761 114.554 0.156 0.000 0.664 95 T HA -0.363 3.987 4.350 0.000 0.000 0.760 95 T C -0.354 174.540 174.700 0.324 0.000 0.985 95 T CA 1.745 63.959 62.100 0.191 0.000 3.980 95 T CB -1.072 67.854 68.868 0.096 0.000 2.256 95 T HN 1.168 nan 8.240 nan 0.000 0.402 96 N N -0.020 118.811 118.700 0.218 0.000 2.407 96 N HA 0.023 4.763 4.740 0.000 0.000 0.284 96 N C 0.391 176.096 175.510 0.326 0.000 1.508 96 N CA 2.613 55.770 53.050 0.179 0.000 0.779 96 N CB -1.263 37.250 38.487 0.044 0.000 0.916 96 N HN 1.804 nan 8.380 nan 0.000 0.474 97 G N 1.331 110.274 108.800 0.240 0.000 2.551 97 G HA2 0.395 4.355 3.960 0.000 0.000 0.186 97 G HA3 0.395 4.355 3.960 0.000 0.000 0.186 97 G C 0.796 175.785 174.900 0.148 0.000 1.002 97 G CA 0.684 45.944 45.100 0.266 0.000 0.723 97 G HN 1.880 nan 8.290 nan 0.000 0.481 98 G N -0.758 108.105 108.800 0.105 0.000 2.884 98 G HA2 0.438 4.398 3.960 0.000 0.000 0.261 98 G HA3 0.438 4.398 3.960 0.000 0.000 0.261 98 G C -0.029 174.867 174.900 -0.007 0.000 1.025 98 G CA 1.348 46.474 45.100 0.043 0.000 1.228 98 G HN 2.014 nan 8.290 nan 0.000 0.558 99 T N -0.537 113.997 114.554 -0.033 0.000 2.621 99 T HA 0.690 5.040 4.350 0.000 0.000 0.258 99 T C 1.000 175.653 174.700 -0.078 0.000 1.522 99 T CA 1.188 63.234 62.100 -0.089 0.000 1.044 99 T CB 0.268 69.012 68.868 -0.207 0.000 2.021 99 T HN 1.832 nan 8.240 nan 0.000 0.419 100 G N 1.374 110.102 108.800 -0.120 0.000 4.818 100 G HA2 0.356 4.316 3.960 0.000 0.000 0.253 100 G HA3 0.356 4.316 3.960 0.000 0.000 0.253 100 G C 0.519 175.350 174.900 -0.115 0.000 0.986 100 G CA 0.953 46.003 45.100 -0.083 0.000 0.785 100 G HN 1.008 nan 8.290 nan 0.000 0.325 101 T N -1.331 113.090 114.554 -0.221 0.000 3.018 101 T HA 0.821 5.171 4.350 0.000 0.000 0.338 101 T C 0.411 175.025 174.700 -0.144 0.000 1.208 101 T CA 0.397 62.342 62.100 -0.258 0.000 0.963 101 T CB 1.662 70.231 68.868 -0.498 0.000 1.697 101 T HN 1.472 nan 8.240 nan 0.000 0.560 102 A N -0.854 121.920 122.820 -0.077 0.000 2.489 102 A HA 0.597 4.917 4.320 0.000 0.000 0.293 102 A C -1.665 176.041 177.584 0.204 0.000 1.004 102 A CA -0.969 51.151 52.037 0.138 0.000 0.626 102 A CB 0.358 19.387 19.000 0.048 0.000 1.345 102 A HN 0.851 nan 8.150 nan 0.000 0.447 103 I N 0.595 121.269 120.570 0.173 0.000 2.509 103 I HA 0.567 4.737 4.170 0.000 0.000 0.293 103 I C -0.942 175.228 176.117 0.087 0.000 1.020 103 I CA -1.056 60.322 61.300 0.130 0.000 1.088 103 I CB 2.044 40.138 38.000 0.157 0.000 1.267 103 I HN 0.384 nan 8.210 nan 0.000 0.430 104 V N 6.789 126.770 119.914 0.111 0.000 2.540 104 V HA 0.425 4.545 4.120 0.000 0.000 0.302 104 V C -0.312 175.878 176.094 0.160 0.000 1.035 104 V CA -0.641 61.754 62.300 0.157 0.000 0.873 104 V CB 2.297 34.173 31.823 0.088 0.000 0.992 104 V HN 0.374 nan 8.190 nan 0.000 0.428 105 V N 4.331 124.355 119.914 0.184 0.000 2.417 105 V HA 0.735 4.855 4.120 0.000 0.000 0.291 105 V C 0.312 176.413 176.094 0.011 0.000 1.024 105 V CA -0.370 61.974 62.300 0.073 0.000 0.861 105 V CB 1.425 33.206 31.823 -0.070 0.000 0.985 105 V HN 1.006 nan 8.190 nan 0.000 0.436 106 Q N 2.474 122.311 119.800 0.062 0.000 2.293 106 Q HA 0.761 5.101 4.340 0.000 0.000 0.261 106 Q C 0.476 176.539 176.000 0.105 0.000 0.960 106 Q CA -0.091 55.743 55.803 0.051 0.000 0.882 106 Q CB 1.791 30.545 28.738 0.027 0.000 1.275 106 Q HN 1.034 nan 8.270 nan 0.000 0.445 107 G N 0.217 109.070 108.800 0.088 0.000 3.372 107 G HA2 0.473 4.433 3.960 0.000 0.000 0.178 107 G HA3 0.473 4.433 3.960 0.000 0.000 0.178 107 G C 0.825 175.667 174.900 -0.097 0.000 1.817 107 G CA 0.371 45.493 45.100 0.037 0.000 0.996 107 G HN 1.530 nan 8.290 nan 0.000 0.559 108 A N -0.517 122.252 122.820 -0.085 0.000 3.033 108 A HA 0.536 4.856 4.320 0.000 0.000 0.250 108 A C 1.380 178.932 177.584 -0.054 0.000 1.633 108 A CA 1.056 53.040 52.037 -0.088 0.000 1.290 108 A CB -1.351 17.611 19.000 -0.063 0.000 1.048 108 A HN 2.183 nan 8.150 nan 0.000 0.648 109 G N -0.874 107.895 108.800 -0.051 0.000 3.922 109 G HA2 0.056 4.016 3.960 0.000 0.000 0.208 109 G HA3 0.056 4.016 3.960 0.000 0.000 0.208 109 G C 0.833 175.724 174.900 -0.014 0.000 1.491 109 G CA 0.278 45.360 45.100 -0.030 0.000 1.017 109 G HN 1.627 nan 8.290 nan 0.000 0.603 110 K N 0.964 121.359 120.400 -0.008 0.000 2.550 110 K HA 0.379 4.699 4.320 0.000 0.000 0.280 110 K C 0.301 176.901 176.600 0.000 0.000 0.987 110 K CA 0.938 57.225 56.287 -0.000 0.000 1.048 110 K CB -0.310 32.193 32.500 0.005 0.000 0.879 110 K HN 0.723 nan 8.250 nan 0.000 0.491 111 N N 0.787 119.484 118.700 -0.005 0.000 2.488 111 N HA 0.237 4.977 4.740 0.000 0.000 0.274 111 N C -0.359 175.108 175.510 -0.072 0.000 1.111 111 N CA -0.602 52.437 53.050 -0.018 0.000 0.974 111 N CB 1.422 39.913 38.487 0.006 0.000 1.089 111 N HN 0.429 nan 8.380 nan 0.000 0.465 112 V N 2.423 122.232 119.914 -0.176 0.000 2.585 112 V HA 0.061 4.181 4.120 0.000 0.000 0.296 112 V C 0.442 176.235 176.094 -0.502 0.000 1.035 112 V CA -0.238 61.814 62.300 -0.412 0.000 1.084 112 V CB 0.848 32.156 31.823 -0.859 0.000 0.953 112 V HN 0.276 nan 8.190 nan 0.000 0.483 113 V N 5.919 125.605 119.914 -0.380 0.000 2.427 113 V HA 0.378 4.498 4.120 0.000 0.000 0.286 113 V C -0.123 175.803 176.094 -0.280 0.000 1.034 113 V CA -0.300 61.878 62.300 -0.204 0.000 0.893 113 V CB 1.439 33.240 31.823 -0.036 0.000 0.982 113 V HN 0.747 nan 8.190 nan 0.000 0.452 114 F N 3.064 123.057 119.950 0.071 0.000 2.987 114 F HA 0.297 4.824 4.527 -0.000 0.000 0.302 114 F C 0.630 176.482 175.800 0.087 0.000 1.221 114 F CA -0.894 57.169 58.000 0.105 0.000 1.307 114 F CB -0.126 38.929 39.000 0.092 0.000 1.108 114 F HN 0.660 nan 8.300 nan 0.000 0.521 115 D N -1.745 118.763 120.400 0.180 0.000 2.720 115 D HA 0.259 4.899 4.640 0.000 0.000 0.285 115 D C 1.302 177.651 176.300 0.081 0.000 1.359 115 D CA -0.428 53.647 54.000 0.125 0.000 0.818 115 D CB 0.199 41.056 40.800 0.095 0.000 1.108 115 D HN 0.251 nan 8.370 nan 0.000 0.474 116 G N 0.664 109.514 108.800 0.084 0.000 2.221 116 G HA2 -0.244 3.716 3.960 0.000 0.000 0.265 116 G HA3 -0.244 3.716 3.960 0.000 0.000 0.265 116 G C 0.230 175.139 174.900 0.015 0.000 1.041 116 G CA 0.393 45.516 45.100 0.038 0.000 0.807 116 G HN 0.862 nan 8.290 nan 0.000 0.502 117 S N -0.693 115.021 115.700 0.024 0.000 2.508 117 S HA 0.563 5.033 4.470 0.000 0.000 0.284 117 S C 0.223 174.824 174.600 0.003 0.000 1.192 117 S CA -0.179 58.027 58.200 0.010 0.000 1.070 117 S CB 2.153 65.362 63.200 0.015 0.000 1.004 117 S HN 0.806 nan 8.310 nan 0.000 0.493 118 E N 2.590 122.781 120.200 -0.015 0.000 3.111 118 E HA 0.147 4.497 4.350 0.000 0.000 0.230 118 E C 0.673 177.278 176.600 0.007 0.000 1.035 118 E CA 0.573 56.958 56.400 -0.025 0.000 0.944 118 E CB -0.729 28.950 29.700 -0.034 0.000 0.919 118 E HN 0.800 nan 8.360 nan 0.000 0.554 119 G N 4.104 112.925 108.800 0.035 0.000 2.569 119 G HA2 -0.001 3.959 3.960 0.000 0.000 0.249 119 G HA3 -0.001 3.959 3.960 0.000 0.000 0.249 119 G C 0.651 175.608 174.900 0.096 0.000 1.216 119 G CA -0.002 45.164 45.100 0.110 0.000 0.845 119 G HN 0.771 nan 8.290 nan 0.000 0.568 120 D N 0.653 121.123 120.400 0.117 0.000 2.221 120 D HA -0.170 4.470 4.640 0.000 0.000 0.204 120 D C 1.785 178.142 176.300 0.096 0.000 0.982 120 D CA 1.218 55.267 54.000 0.082 0.000 0.857 120 D CB -0.247 40.593 40.800 0.067 0.000 0.934 120 D HN 0.932 nan 8.370 nan 0.000 0.475 121 A N 1.242 124.172 122.820 0.182 0.000 2.822 121 A HA -0.348 3.972 4.320 0.000 0.000 0.279 121 A C 1.501 179.171 177.584 0.144 0.000 1.356 121 A CA 1.496 53.661 52.037 0.214 0.000 0.961 121 A CB -2.619 16.458 19.000 0.127 0.000 0.977 121 A HN 0.565 nan 8.150 nan 0.000 0.650 122 N N 0.313 119.060 118.700 0.078 0.000 2.409 122 N HA -0.115 4.625 4.740 0.000 0.000 0.179 122 N C 1.446 176.959 175.510 0.004 0.000 1.032 122 N CA 1.826 54.898 53.050 0.037 0.000 0.898 122 N CB -0.532 37.962 38.487 0.013 0.000 0.971 122 N HN 0.884 nan 8.380 nan 0.000 0.441 123 T N -0.410 114.111 114.554 -0.055 0.000 3.154 123 T HA -0.129 4.221 4.350 0.000 0.000 0.270 123 T C 0.872 175.532 174.700 -0.067 0.000 1.193 123 T CA -0.024 61.974 62.100 -0.169 0.000 1.056 123 T CB -0.681 67.857 68.868 -0.551 0.000 0.848 123 T HN 0.080 nan 8.240 nan 0.000 0.584 124 L N 2.150 123.383 121.223 0.018 0.000 2.407 124 L HA 0.245 4.585 4.340 0.000 0.000 0.282 124 L C 0.286 177.174 176.870 0.030 0.000 1.110 124 L CA -0.353 54.514 54.840 0.046 0.000 0.863 124 L CB -0.020 42.097 42.059 0.095 0.000 1.207 124 L HN 0.097 nan 8.230 nan 0.000 0.454 125 K N 4.488 124.905 120.400 0.029 0.000 2.046 125 K HA 0.031 4.351 4.320 0.000 0.000 0.248 125 K C 0.311 176.925 176.600 0.025 0.000 1.123 125 K CA 0.694 57.000 56.287 0.031 0.000 1.145 125 K CB -0.997 31.523 32.500 0.033 0.000 1.028 125 K HN 0.856 nan 8.250 nan 0.000 0.354 126 D N 2.267 122.681 120.400 0.024 0.000 3.683 126 D HA -0.006 4.634 4.640 0.000 0.000 0.201 126 D C 1.285 177.596 176.300 0.019 0.000 1.100 126 D CA 0.885 54.898 54.000 0.022 0.000 0.742 126 D CB -0.351 40.459 40.800 0.018 0.000 1.168 126 D HN 0.731 nan 8.370 nan 0.000 0.585 127 G N 1.374 110.187 108.800 0.021 0.000 2.279 127 G HA2 -0.161 3.799 3.960 0.000 0.000 0.223 127 G HA3 -0.161 3.799 3.960 0.000 0.000 0.223 127 G C 0.496 175.404 174.900 0.014 0.000 1.015 127 G CA 1.081 46.191 45.100 0.017 0.000 0.621 127 G HN 1.456 nan 8.290 nan 0.000 0.506 128 E N 0.035 120.243 120.200 0.012 0.000 2.447 128 E HA 0.611 4.961 4.350 0.000 0.000 0.251 128 E C 0.222 176.823 176.600 0.001 0.000 0.910 128 E CA -0.397 56.005 56.400 0.004 0.000 0.841 128 E CB 0.535 30.233 29.700 -0.003 0.000 1.403 128 E HN 0.229 nan 8.360 nan 0.000 0.400 129 N N 0.082 118.774 118.700 -0.014 0.000 2.389 129 N HA 0.134 4.874 4.740 0.000 0.000 0.260 129 N C -1.041 174.440 175.510 -0.049 0.000 1.191 129 N CA -0.238 52.791 53.050 -0.035 0.000 0.885 129 N CB 0.749 39.213 38.487 -0.039 0.000 1.162 129 N HN 0.179 nan 8.380 nan 0.000 0.512 130 V N 1.219 121.115 119.914 -0.031 0.000 2.448 130 V HA 0.390 4.510 4.120 0.000 0.000 0.295 130 V C 0.147 176.240 176.094 -0.002 0.000 1.025 130 V CA -0.854 61.428 62.300 -0.030 0.000 0.859 130 V CB 2.172 33.971 31.823 -0.039 0.000 0.988 130 V HN 0.171 nan 8.190 nan 0.000 0.431 131 L N 4.609 125.844 121.223 0.021 0.000 2.290 131 L HA 0.467 4.807 4.340 0.000 0.000 0.284 131 L C 0.065 176.968 176.870 0.056 0.000 1.078 131 L CA -0.256 54.616 54.840 0.053 0.000 0.815 131 L CB 0.539 42.730 42.059 0.220 0.000 1.162 131 L HN 0.700 nan 8.230 nan 0.000 0.435 132 H N 3.526 122.472 119.070 -0.206 0.000 2.504 132 H HA 0.429 4.985 4.556 -0.000 0.000 0.322 132 H C -1.380 173.750 175.328 -0.329 0.000 1.055 132 H CA -0.565 55.388 56.048 -0.159 0.000 1.231 132 H CB 0.853 30.556 29.762 -0.099 0.000 1.417 132 H HN 0.440 nan 8.280 nan 0.000 0.472 133 Y N 1.972 122.487 120.300 0.358 0.000 2.633 133 Y HA 0.355 4.905 4.550 -0.000 0.000 0.339 133 Y C 0.034 176.039 175.900 0.175 0.000 1.045 133 Y CA -0.815 57.371 58.100 0.143 0.000 1.098 133 Y CB 2.632 41.147 38.460 0.091 0.000 1.296 133 Y HN 0.470 nan 8.280 nan 0.000 0.494 134 T N 1.250 115.955 114.554 0.252 0.000 2.886 134 T HA 0.804 5.154 4.350 0.000 0.000 0.292 134 T C -1.379 173.426 174.700 0.175 0.000 1.012 134 T CA -0.598 61.616 62.100 0.191 0.000 0.982 134 T CB 1.022 69.949 68.868 0.098 0.000 1.018 134 T HN 0.744 nan 8.240 nan 0.000 0.451 135 A N 2.487 125.432 122.820 0.209 0.000 2.401 135 A HA 0.954 5.274 4.320 0.000 0.000 0.310 135 A C -0.765 176.932 177.584 0.189 0.000 1.075 135 A CA -0.722 51.454 52.037 0.231 0.000 0.746 135 A CB 1.273 20.476 19.000 0.339 0.000 1.277 135 A HN 1.064 nan 8.150 nan 0.000 0.425 136 V N -0.960 118.978 119.914 0.041 0.000 3.147 136 V HA 0.868 4.988 4.120 0.000 0.000 0.306 136 V C -0.624 175.310 176.094 -0.267 0.000 1.209 136 V CA -0.898 61.302 62.300 -0.166 0.000 1.023 136 V CB 1.240 33.026 31.823 -0.062 0.000 1.059 136 V HN 0.964 nan 8.190 nan 0.000 0.435 137 V N 1.502 121.175 119.914 -0.402 0.000 2.581 137 V HA 0.878 4.998 4.120 0.000 0.000 0.303 137 V C -0.193 175.831 176.094 -0.117 0.000 1.041 137 V CA -0.479 61.675 62.300 -0.244 0.000 0.907 137 V CB 1.171 32.815 31.823 -0.299 0.000 0.994 137 V HN 1.303 nan 8.190 nan 0.000 0.442 138 K N 1.666 122.021 120.400 -0.075 0.000 2.607 138 K HA 0.522 4.842 4.320 0.000 0.000 0.287 138 K C -1.054 175.496 176.600 -0.083 0.000 0.996 138 K CA -1.092 55.154 56.287 -0.067 0.000 0.876 138 K CB 2.109 34.575 32.500 -0.057 0.000 1.496 138 K HN 0.484 nan 8.250 nan 0.000 0.415 139 K N 1.113 121.460 120.400 -0.088 0.000 2.469 139 K HA 0.006 4.326 4.320 0.000 0.000 0.274 139 K C -0.224 176.329 176.600 -0.079 0.000 0.983 139 K CA 0.086 56.318 56.287 -0.091 0.000 0.974 139 K CB 0.734 33.183 32.500 -0.086 0.000 0.913 139 K HN 0.618 nan 8.250 nan 0.000 0.493 140 S N 1.344 117.004 115.700 -0.068 0.000 2.564 140 S HA 0.002 4.472 4.470 0.000 0.000 0.278 140 S C 0.687 175.249 174.600 -0.064 0.000 1.333 140 S CA -0.141 58.030 58.200 -0.048 0.000 1.048 140 S CB 0.615 63.806 63.200 -0.015 0.000 0.900 140 S HN 0.650 nan 8.310 nan 0.000 0.505 141 S N 3.677 119.305 115.700 -0.121 0.000 2.763 141 S HA 0.421 4.891 4.470 0.000 0.000 0.237 141 S C 0.436 175.012 174.600 -0.040 0.000 0.966 141 S CA -0.271 57.812 58.200 -0.194 0.000 1.017 141 S CB -0.550 62.369 63.200 -0.469 0.000 0.780 141 S HN 0.922 nan 8.310 nan 0.000 0.476 142 A N 1.747 124.614 122.820 0.078 0.000 2.363 142 A HA 0.550 4.870 4.320 0.000 0.000 0.270 142 A C 0.667 178.306 177.584 0.092 0.000 1.121 142 A CA -0.544 51.591 52.037 0.162 0.000 0.800 142 A CB 0.127 19.192 19.000 0.109 0.000 1.052 142 A HN 1.253 nan 8.150 nan 0.000 0.493 143 V N 1.858 121.830 119.914 0.096 0.000 2.484 143 V HA 0.407 4.527 4.120 0.000 0.000 0.276 143 V C 1.184 177.295 176.094 0.028 0.000 0.976 143 V CA 0.605 62.937 62.300 0.053 0.000 1.141 143 V CB -1.015 30.832 31.823 0.040 0.000 0.975 143 V HN 2.386 nan 8.190 nan 0.000 0.466 144 G N 2.510 111.320 108.800 0.017 0.000 2.195 144 G HA2 0.011 3.971 3.960 0.000 0.000 0.224 144 G HA3 0.011 3.971 3.960 0.000 0.000 0.224 144 G C 0.580 175.480 174.900 0.000 0.000 0.990 144 G CA -0.157 44.947 45.100 0.006 0.000 0.639 144 G HN 2.259 nan 8.290 nan 0.000 0.514 145 A N 0.143 122.965 122.820 0.003 0.000 2.591 145 A HA 0.564 4.884 4.320 0.000 0.000 0.244 145 A C 0.822 178.392 177.584 -0.022 0.000 1.031 145 A CA 1.732 53.764 52.037 -0.009 0.000 0.767 145 A CB 0.040 19.034 19.000 -0.010 0.000 0.942 145 A HN 2.220 nan 8.150 nan 0.000 0.514 146 A N 3.391 126.195 122.820 -0.026 0.000 2.359 146 A HA 0.600 4.920 4.320 0.000 0.000 0.303 146 A C -0.283 177.276 177.584 -0.042 0.000 1.066 146 A CA -0.506 51.512 52.037 -0.032 0.000 0.730 146 A CB 1.090 20.076 19.000 -0.023 0.000 1.211 146 A HN 1.066 nan 8.150 nan 0.000 0.439 147 V N 2.344 122.228 119.914 -0.051 0.000 2.775 147 V HA 0.590 4.710 4.120 0.000 0.000 0.299 147 V C 1.008 177.072 176.094 -0.050 0.000 1.062 147 V CA 0.743 63.005 62.300 -0.064 0.000 1.063 147 V CB 1.289 33.070 31.823 -0.069 0.000 0.994 147 V HN 1.196 nan 8.190 nan 0.000 0.483 148 T N 0.751 115.270 114.554 -0.059 0.000 2.716 148 T HA 0.611 4.961 4.350 0.000 0.000 0.286 148 T C -0.591 174.081 174.700 -0.046 0.000 1.052 148 T CA -0.759 61.316 62.100 -0.041 0.000 1.024 148 T CB 2.113 70.961 68.868 -0.033 0.000 1.349 148 T HN 0.644 nan 8.240 nan 0.000 0.525 149 E N -1.230 118.953 120.200 -0.028 0.000 2.254 149 E HA 0.653 5.003 4.350 0.000 0.000 0.258 149 E C 0.262 176.855 176.600 -0.012 0.000 1.033 149 E CA -0.109 56.278 56.400 -0.022 0.000 0.893 149 E CB 1.283 30.978 29.700 -0.008 0.000 1.204 149 E HN 1.180 nan 8.360 nan 0.000 0.425 150 G N -0.079 108.722 108.800 0.002 0.000 2.366 150 G HA2 0.363 4.323 3.960 0.000 0.000 0.190 150 G HA3 0.363 4.323 3.960 0.000 0.000 0.190 150 G C -1.609 173.321 174.900 0.050 0.000 1.299 150 G CA -0.258 44.857 45.100 0.024 0.000 1.056 150 G HN 0.765 nan 8.290 nan 0.000 0.468 151 A N -0.640 122.232 122.820 0.086 0.000 2.414 151 A HA 0.818 5.138 4.320 0.000 0.000 0.306 151 A C -1.347 176.386 177.584 0.248 0.000 1.054 151 A CA -0.449 51.668 52.037 0.133 0.000 0.724 151 A CB 1.357 20.416 19.000 0.098 0.000 1.267 151 A HN 1.384 nan 8.150 nan 0.000 0.418 152 F N 1.616 121.606 119.950 0.067 0.000 2.443 152 F HA 0.626 5.153 4.527 -0.000 0.000 0.335 152 F C 0.145 175.990 175.800 0.075 0.000 1.104 152 F CA -0.139 57.911 58.000 0.083 0.000 1.013 152 F CB 1.608 40.688 39.000 0.133 0.000 1.136 152 F HN 0.547 nan 8.300 nan 0.000 0.470 153 S N 3.106 118.691 115.700 -0.192 0.000 2.533 153 S HA 0.850 5.320 4.470 0.000 0.000 0.271 153 S C -1.367 172.954 174.600 -0.465 0.000 1.143 153 S CA -0.660 57.352 58.200 -0.313 0.000 0.891 153 S CB 1.867 65.008 63.200 -0.099 0.000 1.105 153 S HN 0.883 nan 8.310 nan 0.000 0.468 154 A N 1.730 124.311 122.820 -0.400 0.000 2.604 154 A HA 0.830 5.150 4.320 0.000 0.000 0.295 154 A C -1.762 175.719 177.584 -0.171 0.000 1.067 154 A CA -0.607 51.252 52.037 -0.295 0.000 0.683 154 A CB 1.298 20.058 19.000 -0.400 0.000 1.281 154 A HN 0.649 nan 8.150 nan 0.000 0.407 155 V N 0.852 120.706 119.914 -0.100 0.000 2.531 155 V HA 0.756 4.876 4.120 0.000 0.000 0.301 155 V C 0.272 176.371 176.094 0.009 0.000 1.034 155 V CA -0.081 62.195 62.300 -0.040 0.000 0.865 155 V CB 1.527 33.337 31.823 -0.022 0.000 0.995 155 V HN 1.559 nan 8.190 nan 0.000 0.424 156 A N 3.833 126.699 122.820 0.076 0.000 2.330 156 A HA 0.777 5.097 4.320 0.000 0.000 0.327 156 A C -0.401 177.310 177.584 0.212 0.000 1.155 156 A CA -0.651 51.506 52.037 0.200 0.000 0.803 156 A CB 0.818 20.041 19.000 0.371 0.000 1.208 156 A HN 0.734 nan 8.150 nan 0.000 0.477 157 N N 0.779 119.606 118.700 0.211 0.000 2.422 157 N HA 0.385 5.125 4.740 0.000 0.000 0.264 157 N C -1.383 174.194 175.510 0.111 0.000 1.063 157 N CA 0.119 53.254 53.050 0.140 0.000 0.959 157 N CB 0.496 39.040 38.487 0.095 0.000 1.087 157 N HN 0.506 nan 8.380 nan 0.000 0.483 158 F N 3.577 123.439 119.950 -0.147 0.000 2.313 158 F HA 0.373 4.900 4.527 0.000 0.000 0.369 158 F C -0.261 175.403 175.800 -0.227 0.000 1.109 158 F CA -0.960 56.806 58.000 -0.390 0.000 1.132 158 F CB 0.051 38.847 39.000 -0.339 0.000 1.291 158 F HN 0.319 nan 8.300 nan 0.000 0.496 159 N N 7.916 126.315 118.700 -0.501 0.000 2.419 159 N HA 0.312 5.052 4.740 0.000 0.000 0.264 159 N C -1.069 174.159 175.510 -0.469 0.000 1.031 159 N CA -0.295 52.543 53.050 -0.353 0.000 0.951 159 N CB 1.985 40.349 38.487 -0.205 0.000 1.101 159 N HN 0.552 nan 8.380 nan 0.000 0.488 160 L N 2.335 123.378 121.223 -0.299 0.000 2.318 160 L HA 0.315 4.655 4.340 0.000 0.000 0.277 160 L C -0.063 176.679 176.870 -0.213 0.000 1.008 160 L CA -0.457 54.204 54.840 -0.298 0.000 0.846 160 L CB 1.424 43.416 42.059 -0.111 0.000 1.220 160 L HN 0.314 nan 8.230 nan 0.000 0.423 161 T N 1.771 116.142 114.554 -0.305 0.000 2.771 161 T HA 0.511 4.861 4.350 0.000 0.000 0.281 161 T C -0.720 173.793 174.700 -0.313 0.000 0.982 161 T CA -0.317 61.687 62.100 -0.161 0.000 0.978 161 T CB 0.684 69.483 68.868 -0.115 0.000 0.930 161 T HN 0.095 nan 8.240 nan 0.000 0.447 162 Y N 2.531 122.801 120.300 -0.049 0.000 2.361 162 Y HA 0.430 4.980 4.550 -0.000 0.000 0.332 162 Y C 0.930 176.807 175.900 -0.038 0.000 1.101 162 Y CA -1.065 57.009 58.100 -0.043 0.000 1.137 162 Y CB 1.141 39.591 38.460 -0.017 0.000 1.207 162 Y HN 0.570 nan 8.280 nan 0.000 0.463 163 Q N 0.000 119.839 119.800 0.066 0.000 2.315 163 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 163 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 163 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481