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 3k88_1_B DATA FIRST_RESID 14 DATA SEQUENCE FETVASFDFR DALSKASTPV TVVATNGPFG LAGLTCSAVC SVCDRPPTVL DATA SEQUENCE LCINRKSYAA GIIKSNGVLS VNWLAAGQAV ISQTFAGVGS VPMEERFADK DATA SEQUENCE GWQTIATGAP YRMDAAVSFD CTIANIVDVG SHSVIFAEVV ARNHAEECTP DATA SEQUENCE LIYHRRQYAT TRSL 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 14 F HA 0.000 nan 4.527 nan 0.000 0.279 14 F C 0.000 175.802 175.800 0.004 0.000 0.967 14 F CA 0.000 58.004 58.000 0.006 0.000 1.383 14 F CB 0.000 39.005 39.000 0.008 0.000 1.145 15 E N 1.298 121.612 120.200 0.190 0.000 2.242 15 E HA 0.400 4.750 4.350 -0.000 0.000 0.275 15 E C -0.346 176.314 176.600 0.100 0.000 1.002 15 E CA -0.387 56.076 56.400 0.105 0.000 0.841 15 E CB 1.887 31.627 29.700 0.066 0.000 1.109 15 E HN 0.635 nan 8.360 nan 0.000 0.394 16 T N -1.941 112.649 114.554 0.060 0.000 2.899 16 T HA 0.280 4.630 4.350 -0.000 0.000 0.295 16 T C 0.975 175.700 174.700 0.042 0.000 1.033 16 T CA -0.937 61.184 62.100 0.036 0.000 1.084 16 T CB 0.650 69.514 68.868 -0.008 0.000 0.979 16 T HN 0.284 nan 8.240 nan 0.000 0.532 17 V N 0.121 120.064 119.914 0.048 0.000 3.178 17 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 17 V C 0.865 177.002 176.094 0.073 0.000 1.107 17 V CA -0.846 61.499 62.300 0.074 0.000 1.195 17 V CB -1.120 30.766 31.823 0.106 0.000 0.993 17 V HN 1.314 nan 8.190 nan 0.000 0.493 18 A N 3.181 126.063 122.820 0.103 0.000 2.498 18 A HA 0.334 4.654 4.320 -0.000 0.000 0.239 18 A C 1.545 179.218 177.584 0.149 0.000 1.068 18 A CA 0.571 52.681 52.037 0.122 0.000 0.766 18 A CB -0.167 18.931 19.000 0.164 0.000 1.003 18 A HN 1.233 nan 8.150 nan 0.000 0.497 19 S N 1.253 117.027 115.700 0.122 0.000 2.374 19 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 19 S C 1.565 176.285 174.600 0.200 0.000 1.037 19 S CA 1.938 60.220 58.200 0.137 0.000 1.024 19 S CB -0.599 62.660 63.200 0.098 0.000 0.861 19 S HN 0.789 nan 8.310 nan 0.000 0.456 20 F N 2.711 122.715 119.950 0.090 0.000 2.091 20 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 20 F C 2.032 177.880 175.800 0.079 0.000 1.103 20 F CA 1.809 59.853 58.000 0.074 0.000 1.228 20 F CB -0.370 38.658 39.000 0.046 0.000 0.984 20 F HN 0.116 nan 8.300 nan 0.000 0.477 21 D N -0.216 120.301 120.400 0.195 0.000 2.117 21 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 21 D C 2.149 178.460 176.300 0.019 0.000 0.982 21 D CA 1.421 55.475 54.000 0.089 0.000 0.828 21 D CB -0.704 40.199 40.800 0.172 0.000 0.967 21 D HN 0.394 nan 8.370 nan 0.000 0.464 22 F N 2.096 122.011 119.950 -0.057 0.000 2.065 22 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 22 F C 2.464 178.198 175.800 -0.111 0.000 1.112 22 F CA 1.633 59.594 58.000 -0.065 0.000 1.212 22 F CB 0.078 39.054 39.000 -0.040 0.000 0.975 22 F HN -0.194 nan 8.300 nan 0.000 0.476 23 R N -0.110 120.315 120.500 -0.125 0.000 2.073 23 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 23 R C 1.961 178.062 176.300 -0.333 0.000 1.134 23 R CA 1.713 57.661 56.100 -0.253 0.000 0.952 23 R CB -0.843 29.366 30.300 -0.152 0.000 0.850 23 R HN 0.342 nan 8.270 nan 0.000 0.433 24 D N 0.508 120.647 120.400 -0.434 0.000 2.104 24 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 24 D C 1.819 177.971 176.300 -0.247 0.000 0.994 24 D CA 1.669 55.436 54.000 -0.389 0.000 0.830 24 D CB -0.045 40.465 40.800 -0.483 0.000 0.959 24 D HN 0.220 nan 8.370 nan 0.000 0.452 25 A N 0.193 122.882 122.820 -0.217 0.000 1.883 25 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 25 A C 2.473 179.937 177.584 -0.200 0.000 1.186 25 A CA 1.297 53.233 52.037 -0.167 0.000 0.624 25 A CB -1.007 17.914 19.000 -0.132 0.000 0.822 25 A HN 0.380 nan 8.150 nan 0.000 0.444 26 L N 0.723 121.765 121.223 -0.302 0.000 2.191 26 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 26 L C 2.927 179.688 176.870 -0.182 0.000 1.103 26 L CA 1.386 56.056 54.840 -0.282 0.000 0.769 26 L CB -0.465 41.328 42.059 -0.444 0.000 0.908 26 L HN 0.660 nan 8.230 nan 0.000 0.438 27 S N -0.254 115.331 115.700 -0.193 0.000 2.440 27 S HA -0.230 4.240 4.470 -0.000 0.000 0.238 27 S C 1.776 176.265 174.600 -0.185 0.000 1.010 27 S CA 1.111 59.203 58.200 -0.181 0.000 0.972 27 S CB -0.287 62.793 63.200 -0.200 0.000 0.774 27 S HN 0.448 nan 8.310 nan 0.000 0.501 28 K N 1.214 121.537 120.400 -0.129 0.000 2.459 28 K HA 0.384 4.704 4.320 -0.000 0.000 0.193 28 K C 0.904 177.562 176.600 0.096 0.000 1.030 28 K CA 0.390 56.645 56.287 -0.053 0.000 1.026 28 K CB -0.009 32.466 32.500 -0.041 0.000 0.809 28 K HN 0.521 nan 8.250 nan 0.000 0.504 29 A N 0.854 123.698 122.820 0.040 0.000 2.287 29 A HA 0.363 4.683 4.320 -0.000 0.000 0.273 29 A C -0.124 177.553 177.584 0.156 0.000 1.091 29 A CA -0.280 51.794 52.037 0.061 0.000 0.817 29 A CB 0.742 19.736 19.000 -0.010 0.000 1.069 29 A HN 0.043 nan 8.150 nan 0.000 0.492 30 S N -0.431 115.309 115.700 0.067 0.000 2.509 30 S HA 0.731 5.201 4.470 -0.000 0.000 0.297 30 S C -0.007 174.633 174.600 0.066 0.000 1.118 30 S CA -0.116 58.117 58.200 0.056 0.000 1.074 30 S CB 1.382 64.533 63.200 -0.082 0.000 1.038 30 S HN 1.087 nan 8.310 nan 0.000 0.498 31 T N 0.660 115.281 114.554 0.111 0.000 2.906 31 T HA 0.685 5.035 4.350 -0.000 0.000 0.295 31 T C -3.142 171.641 174.700 0.138 0.000 1.075 31 T CA -2.149 60.018 62.100 0.111 0.000 1.005 31 T CB 1.629 70.559 68.868 0.105 0.000 1.136 31 T HN 0.317 nan 8.240 nan 0.000 0.498 32 P HA 0.390 nan 4.420 nan 0.000 0.273 32 P C -0.905 176.459 177.300 0.106 0.000 1.250 32 P CA -0.474 62.730 63.100 0.173 0.000 0.793 32 P CB 0.689 32.566 31.700 0.295 0.000 1.011 33 V N 0.631 120.597 119.914 0.087 0.000 2.487 33 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 33 V C 0.665 176.701 176.094 -0.097 0.000 1.028 33 V CA -0.262 62.047 62.300 0.015 0.000 0.860 33 V CB 1.406 33.296 31.823 0.111 0.000 0.991 33 V HN 0.858 nan 8.190 nan 0.000 0.427 34 T N 1.776 116.204 114.554 -0.211 0.000 2.916 34 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 34 T C -0.885 173.678 174.700 -0.228 0.000 1.064 34 T CA -0.759 61.145 62.100 -0.326 0.000 1.011 34 T CB 1.986 70.453 68.868 -0.668 0.000 1.152 34 T HN 0.275 nan 8.240 nan 0.000 0.510 35 V N 1.820 121.594 119.914 -0.234 0.000 2.459 35 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 35 V C -0.274 175.696 176.094 -0.208 0.000 1.029 35 V CA -0.739 61.417 62.300 -0.240 0.000 0.874 35 V CB 1.636 33.230 31.823 -0.382 0.000 0.985 35 V HN 0.868 nan 8.190 nan 0.000 0.438 36 V N 4.576 124.389 119.914 -0.169 0.000 2.394 36 V HA 0.838 4.958 4.120 -0.000 0.000 0.282 36 V C 0.368 176.416 176.094 -0.076 0.000 1.031 36 V CA -0.159 62.068 62.300 -0.122 0.000 0.881 36 V CB 1.323 33.085 31.823 -0.101 0.000 0.982 36 V HN 1.024 nan 8.190 nan 0.000 0.451 37 A N 3.758 126.532 122.820 -0.077 0.000 2.469 37 A HA 0.960 5.280 4.320 -0.000 0.000 0.299 37 A C -0.418 177.096 177.584 -0.118 0.000 1.098 37 A CA -0.580 51.433 52.037 -0.040 0.000 0.737 37 A CB 2.428 21.413 19.000 -0.025 0.000 1.312 37 A HN 0.708 nan 8.150 nan 0.000 0.414 38 T N -0.036 114.435 114.554 -0.138 0.000 2.843 38 T HA 0.627 4.977 4.350 -0.000 0.000 0.302 38 T C -1.267 173.314 174.700 -0.199 0.000 1.232 38 T CA -0.620 61.401 62.100 -0.131 0.000 1.009 38 T CB 1.344 70.177 68.868 -0.058 0.000 1.254 38 T HN 0.923 nan 8.240 nan 0.000 0.504 39 N N 0.190 118.819 118.700 -0.118 0.000 2.823 39 N HA 0.638 5.378 4.740 -0.000 0.000 0.251 39 N C -0.718 174.782 175.510 -0.017 0.000 1.392 39 N CA -0.098 52.888 53.050 -0.107 0.000 0.864 39 N CB 1.811 40.194 38.487 -0.173 0.000 1.481 39 N HN 1.121 nan 8.380 nan 0.000 0.508 40 G N 0.620 109.421 108.800 0.002 0.000 2.368 40 G HA2 0.093 4.053 3.960 -0.000 0.000 0.269 40 G HA3 0.093 4.053 3.960 -0.000 0.000 0.269 40 G C -2.592 172.323 174.900 0.025 0.000 1.291 40 G CA -0.486 44.636 45.100 0.036 0.000 0.903 40 G HN 0.381 nan 8.290 nan 0.000 0.483 41 P HA 0.157 nan 4.420 nan 0.000 0.226 41 P C 1.061 178.183 177.300 -0.297 0.000 1.153 41 P CA 0.873 63.885 63.100 -0.148 0.000 0.777 41 P CB -0.035 31.535 31.700 -0.217 0.000 0.794 42 F N -0.747 119.185 119.950 -0.030 0.000 2.765 42 F HA 0.398 4.925 4.527 -0.000 0.000 0.302 42 F C 1.642 177.420 175.800 -0.037 0.000 1.111 42 F CA 0.743 58.721 58.000 -0.036 0.000 1.359 42 F CB -0.254 38.715 39.000 -0.051 0.000 1.097 42 F HN -0.023 nan 8.300 nan 0.000 0.577 43 G N 0.457 109.297 108.800 0.067 0.000 2.592 43 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.684 43 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.684 43 G C -1.682 173.223 174.900 0.008 0.000 1.291 43 G CA -1.270 43.849 45.100 0.032 0.000 0.891 43 G HN -0.091 nan 8.290 nan 0.000 0.544 44 L N 1.088 122.305 121.223 -0.009 0.000 2.305 44 L HA 0.835 5.175 4.340 -0.000 0.000 0.281 44 L C 0.883 177.801 176.870 0.079 0.000 1.085 44 L CA 0.564 55.354 54.840 -0.083 0.000 0.813 44 L CB 0.605 42.618 42.059 -0.076 0.000 1.157 44 L HN 2.011 nan 8.230 nan 0.000 0.436 45 A N 2.578 125.460 122.820 0.104 0.000 2.612 45 A HA 0.920 5.240 4.320 -0.000 0.000 0.293 45 A C -0.660 177.153 177.584 0.383 0.000 1.075 45 A CA 0.067 52.270 52.037 0.276 0.000 0.680 45 A CB 1.606 20.683 19.000 0.128 0.000 1.279 45 A HN 0.938 nan 8.150 nan 0.000 0.411 46 G N -0.737 108.309 108.800 0.409 0.000 2.646 46 G HA2 0.770 4.730 3.960 -0.000 0.000 0.291 46 G HA3 0.770 4.730 3.960 -0.000 0.000 0.291 46 G C -1.296 173.819 174.900 0.357 0.000 1.445 46 G CA 0.127 45.454 45.100 0.379 0.000 0.814 46 G HN 2.029 nan 8.290 nan 0.000 0.495 47 L N -2.202 119.150 121.223 0.215 0.000 2.568 47 L HA 0.888 5.228 4.340 -0.000 0.000 0.257 47 L C -0.647 176.273 176.870 0.083 0.000 1.024 47 L CA -1.049 53.907 54.840 0.193 0.000 0.854 47 L CB 1.680 43.793 42.059 0.090 0.000 1.460 47 L HN 0.461 nan 8.230 nan 0.000 0.409 48 T N 1.086 115.693 114.554 0.089 0.000 2.869 48 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 48 T C -0.537 174.135 174.700 -0.048 0.000 0.987 48 T CA -0.106 61.998 62.100 0.008 0.000 1.109 48 T CB 0.671 69.558 68.868 0.032 0.000 0.932 48 T HN 0.710 nan 8.240 nan 0.000 0.518 49 C N 3.242 122.485 119.300 -0.095 0.000 2.608 49 C HA 0.641 5.101 4.460 -0.000 0.000 0.325 49 C C 1.126 176.039 174.990 -0.128 0.000 1.147 49 C CA -0.399 58.559 59.018 -0.100 0.000 1.359 49 C CB 0.627 28.305 27.740 -0.104 0.000 1.912 49 C HN 0.957 nan 8.230 nan 0.000 0.466 50 S N 2.998 118.643 115.700 -0.091 0.000 2.559 50 S HA 0.322 4.792 4.470 -0.000 0.000 0.226 50 S C 0.644 175.221 174.600 -0.038 0.000 1.030 50 S CA 0.563 58.723 58.200 -0.066 0.000 0.956 50 S CB 0.243 63.423 63.200 -0.033 0.000 0.900 50 S HN 1.564 nan 8.310 nan 0.000 0.510 51 A N 1.962 124.761 122.820 -0.034 0.000 3.004 51 A HA 0.674 4.994 4.320 -0.000 0.000 0.286 51 A C -0.358 177.203 177.584 -0.039 0.000 1.632 51 A CA -0.377 51.649 52.037 -0.019 0.000 1.339 51 A CB -0.449 18.551 19.000 0.000 0.000 1.136 51 A HN 0.347 nan 8.150 nan 0.000 0.577 52 V N 1.098 120.993 119.914 -0.032 0.000 2.888 52 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 52 V C -0.162 175.971 176.094 0.064 0.000 1.114 52 V CA -0.397 61.882 62.300 -0.035 0.000 0.940 52 V CB 1.689 33.427 31.823 -0.142 0.000 1.021 52 V HN 1.210 nan 8.190 nan 0.000 0.426 53 C N 1.203 120.559 119.300 0.094 0.000 3.311 53 C HA 0.831 5.291 4.460 -0.000 0.000 0.325 53 C C -0.135 174.963 174.990 0.180 0.000 1.352 53 C CA -0.853 58.262 59.018 0.161 0.000 1.308 53 C CB 1.258 29.058 27.740 0.100 0.000 1.619 53 C HN 0.879 nan 8.230 nan 0.000 0.469 54 S N 0.085 115.900 115.700 0.191 0.000 2.548 54 S HA 0.532 5.002 4.470 -0.000 0.000 0.277 54 S C 0.582 175.255 174.600 0.122 0.000 1.315 54 S CA -0.185 58.119 58.200 0.173 0.000 1.050 54 S CB 0.790 64.077 63.200 0.144 0.000 0.918 54 S HN 0.872 nan 8.310 nan 0.000 0.497 55 V N 3.707 123.694 119.914 0.121 0.000 2.599 55 V HA 0.227 4.347 4.120 -0.000 0.000 0.237 55 V C 0.640 176.792 176.094 0.097 0.000 1.081 55 V CA 0.757 63.133 62.300 0.126 0.000 1.107 55 V CB -0.078 31.864 31.823 0.197 0.000 0.808 55 V HN 1.074 nan 8.190 nan 0.000 0.486 56 C N -0.598 118.750 119.300 0.080 0.000 3.321 56 C HA 0.632 5.092 4.460 -0.000 0.000 0.329 56 C C 0.037 175.046 174.990 0.032 0.000 1.394 56 C CA -0.061 58.987 59.018 0.051 0.000 1.291 56 C CB 1.278 29.046 27.740 0.045 0.000 1.606 56 C HN 0.553 nan 8.230 nan 0.000 0.463 57 D N -0.743 119.668 120.400 0.017 0.000 2.398 57 D HA 0.194 4.834 4.640 -0.000 0.000 0.210 57 D C 0.454 176.750 176.300 -0.008 0.000 1.094 57 D CA 0.176 54.176 54.000 0.001 0.000 0.839 57 D CB 0.230 41.032 40.800 0.003 0.000 0.963 57 D HN 0.555 nan 8.370 nan 0.000 0.506 58 R N 1.388 121.887 120.500 -0.001 0.000 2.631 58 R HA 0.333 4.673 4.340 -0.000 0.000 0.289 58 R C -2.914 173.384 176.300 -0.003 0.000 1.303 58 R CA -1.191 54.906 56.100 -0.006 0.000 0.989 58 R CB 1.152 31.450 30.300 -0.004 0.000 1.208 58 R HN 0.041 nan 8.270 nan 0.000 0.461 59 P HA 0.327 nan 4.420 nan 0.000 0.272 59 P C -2.696 174.594 177.300 -0.016 0.000 1.223 59 P CA -1.524 61.569 63.100 -0.013 0.000 0.784 59 P CB 0.030 31.724 31.700 -0.010 0.000 0.923 60 P HA 0.196 nan 4.420 nan 0.000 0.271 60 P C -0.817 176.449 177.300 -0.057 0.000 1.226 60 P CA 0.260 63.321 63.100 -0.065 0.000 0.765 60 P CB 0.447 32.069 31.700 -0.130 0.000 0.835 61 T N 2.071 116.619 114.554 -0.009 0.000 3.032 61 T HA 0.486 4.836 4.350 -0.000 0.000 0.312 61 T C -0.320 174.436 174.700 0.094 0.000 1.078 61 T CA -0.528 61.606 62.100 0.056 0.000 1.028 61 T CB 1.298 70.236 68.868 0.116 0.000 1.091 61 T HN 0.277 nan 8.240 nan 0.000 0.457 62 V N 1.111 121.095 119.914 0.116 0.000 3.046 62 V HA 0.994 5.114 4.120 -0.000 0.000 0.316 62 V C -1.035 175.089 176.094 0.050 0.000 1.104 62 V CA -1.287 61.099 62.300 0.143 0.000 1.006 62 V CB 1.446 33.427 31.823 0.262 0.000 1.058 62 V HN 0.839 nan 8.190 nan 0.000 0.440 63 L N 1.574 122.769 121.223 -0.047 0.000 2.333 63 L HA 1.021 5.361 4.340 -0.000 0.000 0.263 63 L C -0.841 175.930 176.870 -0.165 0.000 1.014 63 L CA -1.004 53.680 54.840 -0.260 0.000 0.820 63 L CB 1.627 43.301 42.059 -0.640 0.000 1.352 63 L HN 0.956 nan 8.230 nan 0.000 0.421 64 L N -1.059 120.052 121.223 -0.187 0.000 2.466 64 L HA 0.871 5.211 4.340 -0.000 0.000 0.258 64 L C -1.213 175.599 176.870 -0.097 0.000 0.973 64 L CA -0.527 54.243 54.840 -0.117 0.000 0.826 64 L CB 1.932 43.933 42.059 -0.096 0.000 1.372 64 L HN 0.735 nan 8.230 nan 0.000 0.409 65 C N 3.398 122.678 119.300 -0.034 0.000 2.281 65 C HA 0.865 5.325 4.460 -0.000 0.000 0.323 65 C C -0.039 175.043 174.990 0.153 0.000 1.270 65 C CA -0.514 58.537 59.018 0.055 0.000 1.559 65 C CB -0.007 27.766 27.740 0.055 0.000 2.239 65 C HN 0.830 nan 8.230 nan 0.000 0.488 66 I N 1.444 122.080 120.570 0.109 0.000 2.619 66 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 66 I C -0.496 175.461 176.117 -0.267 0.000 1.100 66 I CA -0.330 60.962 61.300 -0.014 0.000 1.043 66 I CB 1.100 39.075 38.000 -0.042 0.000 1.239 66 I HN 0.472 nan 8.210 nan 0.000 0.420 67 N N 4.968 123.328 118.700 -0.567 0.000 2.447 67 N HA 0.088 4.828 4.740 -0.000 0.000 0.263 67 N C 0.717 176.044 175.510 -0.306 0.000 1.226 67 N CA 0.412 53.009 53.050 -0.756 0.000 0.906 67 N CB 0.948 39.121 38.487 -0.522 0.000 1.060 67 N HN 0.728 nan 8.380 nan 0.000 0.468 68 R N 2.807 123.172 120.500 -0.224 0.000 2.241 68 R HA -0.092 4.248 4.340 -0.000 0.000 0.224 68 R C 1.096 177.345 176.300 -0.086 0.000 1.101 68 R CA 1.083 57.114 56.100 -0.115 0.000 0.995 68 R CB 0.210 30.468 30.300 -0.071 0.000 0.870 68 R HN 0.550 nan 8.270 nan 0.000 0.463 69 K N 0.106 120.452 120.400 -0.090 0.000 2.418 69 K HA 0.018 4.338 4.320 -0.000 0.000 0.195 69 K C 0.794 177.384 176.600 -0.018 0.000 1.035 69 K CA 0.075 56.337 56.287 -0.041 0.000 1.003 69 K CB 0.299 32.780 32.500 -0.031 0.000 0.793 69 K HN -0.064 nan 8.250 nan 0.000 0.494 70 S N -0.059 115.617 115.700 -0.040 0.000 2.560 70 S HA -0.093 4.377 4.470 -0.000 0.000 0.284 70 S C 0.914 175.538 174.600 0.040 0.000 1.327 70 S CA -0.458 57.743 58.200 0.003 0.000 1.055 70 S CB 0.312 63.497 63.200 -0.026 0.000 0.868 70 S HN 0.317 nan 8.310 nan 0.000 0.506 71 Y N 4.465 124.751 120.300 -0.023 0.000 2.274 71 Y HA -0.006 4.544 4.550 0.000 0.000 0.290 71 Y C 2.189 178.087 175.900 -0.004 0.000 1.145 71 Y CA 1.808 59.901 58.100 -0.012 0.000 1.203 71 Y CB -0.711 37.744 38.460 -0.009 0.000 0.984 71 Y HN 0.820 nan 8.280 nan 0.000 0.533 72 A N -0.026 122.793 122.820 -0.002 0.000 2.066 72 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 72 A C 2.391 179.905 177.584 -0.116 0.000 1.157 72 A CA 1.135 53.134 52.037 -0.063 0.000 0.670 72 A CB -1.196 17.833 19.000 0.049 0.000 0.804 72 A HN 0.538 nan 8.150 nan 0.000 0.453 73 A N -0.065 122.690 122.820 -0.107 0.000 1.851 73 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 73 A C 2.397 179.899 177.584 -0.136 0.000 1.195 73 A CA 2.030 54.003 52.037 -0.105 0.000 0.622 73 A CB -1.421 17.521 19.000 -0.097 0.000 0.831 73 A HN 0.732 nan 8.150 nan 0.000 0.444 74 G N -0.608 108.089 108.800 -0.172 0.000 2.421 74 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 74 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 74 G C 1.501 176.260 174.900 -0.234 0.000 1.143 74 G CA 0.939 45.925 45.100 -0.190 0.000 0.784 74 G HN 0.480 nan 8.290 nan 0.000 0.541 75 I N 0.437 120.867 120.570 -0.233 0.000 2.252 75 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 75 I C 2.612 178.649 176.117 -0.133 0.000 1.102 75 I CA 0.735 61.933 61.300 -0.170 0.000 1.385 75 I CB -0.178 37.724 38.000 -0.163 0.000 1.064 75 I HN 0.146 nan 8.210 nan 0.000 0.414 76 I N 0.813 121.314 120.570 -0.115 0.000 2.142 76 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 76 I C 2.516 178.570 176.117 -0.104 0.000 1.078 76 I CA 1.627 62.878 61.300 -0.082 0.000 1.343 76 I CB -0.412 37.550 38.000 -0.063 0.000 1.046 76 I HN 0.148 nan 8.210 nan 0.000 0.405 77 K N 0.341 120.662 120.400 -0.132 0.000 2.097 77 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 77 K C 2.271 178.747 176.600 -0.206 0.000 1.049 77 K CA 1.619 57.827 56.287 -0.133 0.000 0.933 77 K CB -0.165 32.261 32.500 -0.123 0.000 0.717 77 K HN 0.207 nan 8.250 nan 0.000 0.442 78 S N 1.191 116.672 115.700 -0.364 0.000 2.387 78 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 78 S C 1.530 175.892 174.600 -0.398 0.000 1.026 78 S CA 0.829 58.623 58.200 -0.676 0.000 0.972 78 S CB -0.160 62.062 63.200 -1.630 0.000 0.814 78 S HN 0.287 nan 8.310 nan 0.000 0.477 79 N N 0.951 119.561 118.700 -0.150 0.000 2.244 79 N HA -0.017 4.723 4.740 -0.000 0.000 0.183 79 N C 1.555 177.080 175.510 0.025 0.000 1.016 79 N CA 1.166 54.251 53.050 0.058 0.000 0.866 79 N CB -0.450 38.077 38.487 0.067 0.000 0.980 79 N HN 0.542 nan 8.380 nan 0.000 0.430 80 G N -0.475 108.313 108.800 -0.021 0.000 2.176 80 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 80 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 80 G C 0.073 174.987 174.900 0.025 0.000 0.979 80 G CA 0.706 45.806 45.100 -0.000 0.000 0.641 80 G HN 0.547 nan 8.290 nan 0.000 0.530 81 V N -1.992 117.941 119.914 0.032 0.000 3.078 81 V HA 0.980 5.100 4.120 -0.000 0.000 0.311 81 V C -0.426 175.697 176.094 0.050 0.000 1.138 81 V CA -0.604 61.732 62.300 0.060 0.000 1.007 81 V CB 1.958 33.831 31.823 0.084 0.000 1.045 81 V HN 1.669 nan 8.190 nan 0.000 0.432 82 L N 0.293 121.563 121.223 0.079 0.000 2.775 82 L HA 1.001 5.341 4.340 -0.000 0.000 0.263 82 L C -0.365 176.540 176.870 0.059 0.000 1.017 82 L CA -0.381 54.475 54.840 0.026 0.000 0.891 82 L CB 1.341 43.403 42.059 0.005 0.000 1.482 82 L HN 1.139 nan 8.230 nan 0.000 0.410 83 S N -0.241 115.386 115.700 -0.121 0.000 2.648 83 S HA 0.966 5.436 4.470 -0.000 0.000 0.305 83 S C -0.786 173.779 174.600 -0.059 0.000 1.094 83 S CA -0.746 57.382 58.200 -0.120 0.000 0.983 83 S CB 2.020 64.654 63.200 -0.944 0.000 1.101 83 S HN 0.778 nan 8.310 nan 0.000 0.514 84 V N 2.415 122.356 119.914 0.044 0.000 2.444 84 V HA 0.504 4.624 4.120 -0.000 0.000 0.294 84 V C -0.935 175.082 176.094 -0.127 0.000 1.022 84 V CA -0.744 61.478 62.300 -0.129 0.000 0.850 84 V CB 1.443 33.162 31.823 -0.174 0.000 0.992 84 V HN 0.948 nan 8.190 nan 0.000 0.426 85 N N 4.472 123.038 118.700 -0.222 0.000 2.569 85 N HA 0.250 4.990 4.740 -0.000 0.000 0.254 85 N C -0.889 174.541 175.510 -0.133 0.000 1.004 85 N CA -0.427 52.567 53.050 -0.093 0.000 0.904 85 N CB 1.585 40.002 38.487 -0.117 0.000 1.165 85 N HN 0.647 nan 8.380 nan 0.000 0.513 86 W N 3.527 124.745 121.300 -0.138 0.000 2.446 86 W HA 0.204 4.864 4.660 -0.000 0.000 0.316 86 W C 0.461 176.915 176.519 -0.108 0.000 1.376 86 W CA -0.185 57.093 57.345 -0.112 0.000 1.300 86 W CB 0.653 30.034 29.460 -0.132 0.000 1.351 86 W HN 0.227 nan 8.180 nan 0.000 0.530 87 L N 3.499 124.766 121.223 0.072 0.000 2.418 87 L HA 0.461 4.801 4.340 -0.000 0.000 0.265 87 L C 0.777 177.668 176.870 0.034 0.000 1.143 87 L CA -0.622 54.225 54.840 0.011 0.000 0.809 87 L CB 0.437 42.481 42.059 -0.024 0.000 1.124 87 L HN 0.358 nan 8.230 nan 0.000 0.456 88 A N 1.518 124.335 122.820 -0.005 0.000 2.264 88 A HA 0.605 4.925 4.320 -0.000 0.000 0.304 88 A C 1.004 178.585 177.584 -0.005 0.000 1.100 88 A CA 0.189 52.224 52.037 -0.002 0.000 0.839 88 A CB 0.917 19.904 19.000 -0.022 0.000 1.121 88 A HN 0.897 nan 8.150 nan 0.000 0.496 89 A N 0.346 123.168 122.820 0.004 0.000 2.076 89 A HA 0.086 4.406 4.320 -0.000 0.000 0.220 89 A C 1.861 179.434 177.584 -0.018 0.000 1.160 89 A CA 2.046 54.087 52.037 0.007 0.000 0.653 89 A CB -0.882 18.128 19.000 0.016 0.000 0.801 89 A HN 1.444 nan 8.150 nan 0.000 0.455 90 G N -1.508 107.276 108.800 -0.027 0.000 2.920 90 G HA2 0.109 4.069 3.960 -0.000 0.000 0.208 90 G HA3 0.109 4.069 3.960 -0.000 0.000 0.208 90 G C 1.030 175.895 174.900 -0.057 0.000 1.159 90 G CA 0.201 45.279 45.100 -0.036 0.000 0.784 90 G HN 0.630 nan 8.290 nan 0.000 0.535 91 Q N 0.058 119.817 119.800 -0.070 0.000 2.211 91 Q HA 0.402 4.742 4.340 -0.000 0.000 0.231 91 Q C 2.167 178.088 176.000 -0.132 0.000 0.865 91 Q CA -0.081 55.673 55.803 -0.080 0.000 0.997 91 Q CB 0.842 29.537 28.738 -0.071 0.000 1.101 91 Q HN 0.367 nan 8.270 nan 0.000 0.468 92 A N 0.233 122.921 122.820 -0.219 0.000 1.978 92 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 92 A C 2.093 179.489 177.584 -0.313 0.000 1.170 92 A CA 1.252 53.011 52.037 -0.464 0.000 0.636 92 A CB -0.355 18.282 19.000 -0.606 0.000 0.810 92 A HN 0.274 nan 8.150 nan 0.000 0.448 93 V N 0.272 120.094 119.914 -0.153 0.000 2.490 93 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 93 V C 2.352 178.441 176.094 -0.008 0.000 1.061 93 V CA 1.875 64.134 62.300 -0.069 0.000 1.064 93 V CB -0.683 31.120 31.823 -0.033 0.000 0.670 93 V HN 0.589 nan 8.190 nan 0.000 0.461 94 I N 0.056 120.640 120.570 0.023 0.000 2.226 94 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 94 I C 2.716 178.956 176.117 0.205 0.000 1.100 94 I CA 1.781 63.178 61.300 0.162 0.000 1.374 94 I CB -0.519 37.571 38.000 0.150 0.000 1.057 94 I HN 0.373 nan 8.210 nan 0.000 0.413 95 S N 0.315 116.048 115.700 0.054 0.000 2.370 95 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 95 S C 2.103 176.774 174.600 0.119 0.000 1.033 95 S CA 1.379 59.624 58.200 0.075 0.000 1.011 95 S CB -0.121 63.078 63.200 -0.001 0.000 0.852 95 S HN 0.360 nan 8.310 nan 0.000 0.457 96 Q N 0.595 120.432 119.800 0.062 0.000 2.020 96 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 96 Q C 2.469 178.488 176.000 0.032 0.000 0.982 96 Q CA 2.053 57.902 55.803 0.078 0.000 0.838 96 Q CB -1.490 27.275 28.738 0.044 0.000 0.899 96 Q HN 0.612 nan 8.270 nan 0.000 0.423 97 T N 1.045 115.600 114.554 0.002 0.000 2.635 97 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 97 T C 1.537 176.093 174.700 -0.241 0.000 1.040 97 T CA 1.436 63.456 62.100 -0.133 0.000 1.156 97 T CB -0.414 68.342 68.868 -0.188 0.000 0.863 97 T HN 0.182 nan 8.240 nan 0.000 0.430 98 F N 0.956 120.861 119.950 -0.074 0.000 2.699 98 F HA 0.272 4.799 4.527 -0.000 0.000 0.298 98 F C 2.236 178.002 175.800 -0.056 0.000 1.154 98 F CA 0.197 58.145 58.000 -0.086 0.000 1.457 98 F CB -0.195 38.757 39.000 -0.081 0.000 1.106 98 F HN 0.134 nan 8.300 nan 0.000 0.585 99 A N -0.558 122.309 122.820 0.078 0.000 2.275 99 A HA 0.486 4.806 4.320 -0.000 0.000 0.212 99 A C 1.940 179.523 177.584 -0.001 0.000 1.201 99 A CA 0.729 52.787 52.037 0.036 0.000 0.843 99 A CB -0.734 18.285 19.000 0.031 0.000 0.873 99 A HN 0.504 nan 8.150 nan 0.000 0.492 100 G N -1.481 107.296 108.800 -0.039 0.000 2.176 100 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.232 100 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.232 100 G C 0.170 175.040 174.900 -0.051 0.000 0.986 100 G CA -0.027 45.038 45.100 -0.058 0.000 0.643 100 G HN 0.754 nan 8.290 nan 0.000 0.522 101 V N 0.755 120.649 119.914 -0.034 0.000 2.585 101 V HA 0.482 4.602 4.120 -0.000 0.000 0.296 101 V C 1.913 177.979 176.094 -0.046 0.000 1.035 101 V CA 1.439 63.726 62.300 -0.021 0.000 1.084 101 V CB 0.697 32.526 31.823 0.011 0.000 0.953 101 V HN 1.949 nan 8.190 nan 0.000 0.483 102 G N 3.736 112.512 108.800 -0.040 0.000 2.225 102 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 102 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 102 G C 0.467 175.326 174.900 -0.068 0.000 0.988 102 G CA 0.213 45.282 45.100 -0.051 0.000 0.625 102 G HN 1.400 nan 8.290 nan 0.000 0.527 103 S N -1.268 114.385 115.700 -0.078 0.000 3.484 103 S HA -0.172 4.298 4.470 -0.000 0.000 0.384 103 S C 0.559 175.088 174.600 -0.118 0.000 0.932 103 S CA 0.691 58.834 58.200 -0.095 0.000 1.293 103 S CB -1.224 61.930 63.200 -0.077 0.000 0.919 103 S HN 1.583 nan 8.310 nan 0.000 0.540 104 V N 2.356 122.176 119.914 -0.156 0.000 2.488 104 V HA 0.246 4.366 4.120 -0.000 0.000 0.277 104 V C -1.542 174.438 176.094 -0.190 0.000 1.046 104 V CA -1.760 60.435 62.300 -0.175 0.000 0.986 104 V CB 0.554 32.239 31.823 -0.231 0.000 0.989 104 V HN 0.223 nan 8.190 nan 0.000 0.475 105 P HA 0.076 nan 4.420 nan 0.000 0.266 105 P C 1.018 178.236 177.300 -0.137 0.000 1.195 105 P CA -0.164 62.857 63.100 -0.132 0.000 0.768 105 P CB 0.397 32.042 31.700 -0.092 0.000 0.838 106 M N 2.129 121.675 119.600 -0.091 0.000 2.151 106 M HA -0.236 4.244 4.480 -0.000 0.000 0.256 106 M C 1.626 177.954 176.300 0.047 0.000 1.072 106 M CA 2.170 57.459 55.300 -0.018 0.000 1.090 106 M CB -1.494 31.196 32.600 0.150 0.000 1.294 106 M HN 0.512 nan 8.290 nan 0.000 0.415 107 E N -0.666 119.584 120.200 0.083 0.000 2.085 107 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 107 E C 1.985 178.638 176.600 0.088 0.000 0.994 107 E CA 1.246 57.726 56.400 0.134 0.000 0.801 107 E CB -0.241 29.499 29.700 0.067 0.000 0.743 107 E HN 0.582 nan 8.360 nan 0.000 0.453 108 E N 0.801 120.992 120.200 -0.016 0.000 2.204 108 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 108 E C 1.926 178.442 176.600 -0.140 0.000 0.990 108 E CA 0.620 56.987 56.400 -0.056 0.000 0.821 108 E CB 0.125 29.778 29.700 -0.079 0.000 0.750 108 E HN 0.124 nan 8.360 nan 0.000 0.477 109 R N -0.829 119.480 120.500 -0.319 0.000 2.193 109 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 109 R C 0.855 176.796 176.300 -0.598 0.000 1.110 109 R CA 0.795 56.504 56.100 -0.652 0.000 0.988 109 R CB -0.018 29.496 30.300 -1.310 0.000 0.871 109 R HN 0.182 nan 8.270 nan 0.000 0.458 110 F N -0.708 119.112 119.950 -0.217 0.000 2.647 110 F HA 0.312 4.839 4.527 -0.000 0.000 0.300 110 F C 1.720 177.506 175.800 -0.024 0.000 1.106 110 F CA -0.357 57.456 58.000 -0.312 0.000 1.313 110 F CB 0.284 39.069 39.000 -0.358 0.000 1.007 110 F HN -0.049 nan 8.300 nan 0.000 0.536 111 A N -0.660 122.246 122.820 0.144 0.000 1.969 111 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 111 A C 0.847 178.545 177.584 0.189 0.000 1.169 111 A CA 0.726 52.848 52.037 0.142 0.000 0.635 111 A CB -0.660 18.384 19.000 0.075 0.000 0.810 111 A HN 0.332 nan 8.150 nan 0.000 0.445 112 D N -0.137 120.415 120.400 0.253 0.000 2.458 112 D HA 0.062 4.702 4.640 -0.000 0.000 0.243 112 D C 1.451 177.917 176.300 0.277 0.000 1.146 112 D CA 0.398 54.547 54.000 0.249 0.000 0.877 112 D CB 0.642 41.600 40.800 0.264 0.000 1.176 112 D HN 0.387 nan 8.370 nan 0.000 0.461 113 K N 2.592 123.097 120.400 0.174 0.000 2.360 113 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 113 K C 1.573 178.256 176.600 0.139 0.000 1.046 113 K CA 1.212 57.588 56.287 0.149 0.000 0.940 113 K CB -0.258 32.299 32.500 0.095 0.000 0.748 113 K HN 0.474 nan 8.250 nan 0.000 0.465 114 G N 0.813 109.672 108.800 0.097 0.000 2.559 114 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 114 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 114 G C -0.408 174.458 174.900 -0.057 0.000 1.126 114 G CA -0.286 44.803 45.100 -0.019 0.000 0.778 114 G HN 0.315 nan 8.290 nan 0.000 0.543 115 W N 1.305 122.681 121.300 0.127 0.000 2.358 115 W HA 0.557 5.217 4.660 -0.000 0.000 0.307 115 W C 0.563 177.164 176.519 0.138 0.000 1.203 115 W CA -0.782 56.661 57.345 0.164 0.000 1.279 115 W CB 0.692 30.313 29.460 0.269 0.000 1.264 115 W HN 0.067 nan 8.180 nan 0.000 0.474 116 Q N 1.000 121.013 119.800 0.355 0.000 3.156 116 Q HA 0.607 4.947 4.340 -0.000 0.000 0.301 116 Q C -0.218 175.959 176.000 0.294 0.000 1.026 116 Q CA -1.096 54.860 55.803 0.255 0.000 0.827 116 Q CB 1.822 30.661 28.738 0.168 0.000 1.490 116 Q HN 0.363 nan 8.270 nan 0.000 0.492 117 T N -2.365 112.313 114.554 0.206 0.000 2.950 117 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 117 T C 0.567 175.308 174.700 0.068 0.000 1.035 117 T CA -0.652 61.573 62.100 0.207 0.000 1.028 117 T CB 0.871 69.820 68.868 0.134 0.000 1.109 117 T HN 0.542 nan 8.240 nan 0.000 0.514 118 I N -0.168 120.329 120.570 -0.121 0.000 3.818 118 I HA 0.368 4.538 4.170 -0.000 0.000 0.242 118 I C 2.282 178.318 176.117 -0.134 0.000 1.111 118 I CA -0.064 61.131 61.300 -0.175 0.000 1.576 118 I CB -0.447 37.360 38.000 -0.322 0.000 1.572 118 I HN 0.755 nan 8.210 nan 0.000 0.450 119 A N 0.425 123.129 122.820 -0.193 0.000 1.997 119 A HA 0.049 4.369 4.320 -0.000 0.000 0.198 119 A C 2.043 179.606 177.584 -0.035 0.000 1.449 119 A CA 0.957 52.940 52.037 -0.090 0.000 0.908 119 A CB -0.645 18.302 19.000 -0.088 0.000 0.984 119 A HN 0.396 nan 8.150 nan 0.000 0.487 120 T N -4.453 110.090 114.554 -0.017 0.000 3.054 120 T HA 0.396 4.746 4.350 -0.000 0.000 0.259 120 T C 1.527 176.278 174.700 0.085 0.000 1.092 120 T CA 1.393 63.528 62.100 0.057 0.000 1.121 120 T CB 0.367 69.305 68.868 0.117 0.000 0.912 120 T HN 1.741 nan 8.240 nan 0.000 0.489 121 G N 1.234 110.101 108.800 0.113 0.000 2.213 121 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.226 121 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.226 121 G C 0.369 175.363 174.900 0.156 0.000 0.992 121 G CA -0.108 45.057 45.100 0.108 0.000 0.632 121 G HN 1.153 nan 8.290 nan 0.000 0.511 122 A N 1.230 124.224 122.820 0.290 0.000 2.445 122 A HA 0.632 4.952 4.320 -0.000 0.000 0.242 122 A C -1.875 175.797 177.584 0.147 0.000 1.075 122 A CA -0.492 51.644 52.037 0.166 0.000 0.777 122 A CB 0.167 19.240 19.000 0.123 0.000 1.013 122 A HN 0.172 nan 8.150 nan 0.000 0.493 123 P HA 0.298 nan 4.420 nan 0.000 0.276 123 P C -1.249 176.021 177.300 -0.050 0.000 1.230 123 P CA 0.535 63.631 63.100 -0.006 0.000 0.776 123 P CB 0.198 31.689 31.700 -0.347 0.000 0.888 124 Y N 1.418 121.967 120.300 0.415 0.000 2.364 124 Y HA 0.496 5.046 4.550 -0.000 0.000 0.340 124 Y C 0.902 176.859 175.900 0.095 0.000 0.975 124 Y CA -0.932 57.331 58.100 0.273 0.000 1.089 124 Y CB 1.815 40.359 38.460 0.140 0.000 1.192 124 Y HN 0.156 nan 8.280 nan 0.000 0.454 125 R N 3.031 123.382 120.500 -0.248 0.000 2.205 125 R HA 0.248 4.588 4.340 -0.000 0.000 0.342 125 R C 0.288 176.416 176.300 -0.288 0.000 1.058 125 R CA -0.139 55.520 56.100 -0.735 0.000 0.904 125 R CB 0.272 29.856 30.300 -1.194 0.000 1.089 125 R HN 0.712 nan 8.270 nan 0.000 0.471 126 M N 2.021 121.514 119.600 -0.177 0.000 2.394 126 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 126 M C 0.319 176.573 176.300 -0.077 0.000 1.073 126 M CA 1.103 56.367 55.300 -0.060 0.000 1.111 126 M CB -0.534 32.063 32.600 -0.004 0.000 1.401 126 M HN 0.588 nan 8.290 nan 0.000 0.448 127 D N -0.471 119.851 120.400 -0.130 0.000 2.463 127 D HA 0.332 4.972 4.640 -0.000 0.000 0.224 127 D C 0.290 176.521 176.300 -0.115 0.000 1.174 127 D CA -0.211 53.728 54.000 -0.100 0.000 0.829 127 D CB -0.397 40.349 40.800 -0.090 0.000 0.993 127 D HN 0.056 nan 8.370 nan 0.000 0.497 128 A N 0.266 123.003 122.820 -0.138 0.000 2.366 128 A HA 0.567 4.887 4.320 -0.000 0.000 0.249 128 A C 1.801 179.352 177.584 -0.055 0.000 1.084 128 A CA 0.087 52.061 52.037 -0.104 0.000 0.794 128 A CB 0.466 19.400 19.000 -0.110 0.000 1.034 128 A HN 0.258 nan 8.150 nan 0.000 0.491 129 A N 1.056 123.861 122.820 -0.025 0.000 1.917 129 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 129 A C 0.823 178.356 177.584 -0.085 0.000 1.182 129 A CA 2.183 54.196 52.037 -0.040 0.000 0.633 129 A CB -0.510 18.477 19.000 -0.021 0.000 0.819 129 A HN 1.185 nan 8.150 nan 0.000 0.448 130 V N -1.349 118.530 119.914 -0.058 0.000 2.808 130 V HA 0.578 4.697 4.120 -0.000 0.000 0.308 130 V C -0.738 175.355 176.094 -0.002 0.000 1.099 130 V CA -0.244 61.957 62.300 -0.166 0.000 0.920 130 V CB 1.892 33.408 31.823 -0.511 0.000 1.014 130 V HN 0.294 nan 8.190 nan 0.000 0.425 131 S N 3.858 119.526 115.700 -0.053 0.000 2.733 131 S HA 0.797 5.267 4.470 -0.000 0.000 0.294 131 S C -1.636 173.110 174.600 0.244 0.000 1.149 131 S CA -0.302 57.969 58.200 0.119 0.000 1.034 131 S CB 0.568 63.856 63.200 0.145 0.000 1.015 131 S HN 0.383 nan 8.310 nan 0.000 0.486 132 F N 2.932 123.093 119.950 0.352 0.000 2.458 132 F HA 0.472 4.999 4.527 0.000 0.000 0.336 132 F C 0.348 176.410 175.800 0.437 0.000 1.114 132 F CA -1.460 56.717 58.000 0.294 0.000 0.987 132 F CB 1.684 40.867 39.000 0.304 0.000 1.130 132 F HN 0.526 nan 8.300 nan 0.000 0.458 133 D N 2.575 123.266 120.400 0.485 0.000 2.198 133 D HA 0.545 5.185 4.640 -0.000 0.000 0.245 133 D C -1.136 175.312 176.300 0.246 0.000 1.079 133 D CA 0.082 54.344 54.000 0.436 0.000 0.854 133 D CB 1.075 41.570 40.800 -0.509 0.000 1.148 133 D HN 0.477 nan 8.370 nan 0.000 0.456 134 C N 1.552 121.017 119.300 0.275 0.000 2.994 134 C HA 0.786 5.246 4.460 -0.000 0.000 0.304 134 C C -0.204 174.854 174.990 0.113 0.000 1.273 134 C CA -0.887 58.219 59.018 0.146 0.000 1.537 134 C CB 1.486 29.311 27.740 0.142 0.000 2.001 134 C HN 0.714 nan 8.230 nan 0.000 0.471 135 T N -0.967 113.630 114.554 0.071 0.000 2.856 135 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 135 T C -0.474 174.261 174.700 0.058 0.000 1.008 135 T CA -0.440 61.695 62.100 0.060 0.000 0.997 135 T CB 0.699 69.592 68.868 0.041 0.000 0.992 135 T HN 0.530 nan 8.240 nan 0.000 0.454 136 I N 2.333 122.935 120.570 0.053 0.000 2.618 136 I HA 0.293 4.463 4.170 -0.000 0.000 0.284 136 I C 1.265 177.416 176.117 0.057 0.000 1.146 136 I CA -0.235 61.100 61.300 0.059 0.000 1.425 136 I CB 0.924 38.948 38.000 0.039 0.000 1.383 136 I HN 0.981 nan 8.210 nan 0.000 0.562 137 A N 5.043 127.912 122.820 0.081 0.000 2.127 137 A HA 0.217 4.537 4.320 -0.000 0.000 0.204 137 A C 0.537 178.147 177.584 0.042 0.000 1.243 137 A CA 0.363 52.432 52.037 0.054 0.000 0.887 137 A CB 0.233 19.264 19.000 0.052 0.000 0.933 137 A HN 0.708 nan 8.150 nan 0.000 0.479 138 N N -0.861 117.899 118.700 0.099 0.000 2.431 138 N HA 0.504 5.244 4.740 -0.000 0.000 0.275 138 N C -2.000 173.639 175.510 0.216 0.000 1.091 138 N CA -0.279 52.816 53.050 0.076 0.000 0.922 138 N CB 1.221 39.634 38.487 -0.123 0.000 1.666 138 N HN 0.090 nan 8.380 nan 0.000 0.484 139 I N 1.938 122.595 120.570 0.145 0.000 2.466 139 I HA 0.467 4.636 4.170 -0.000 0.000 0.289 139 I C -0.756 175.449 176.117 0.146 0.000 1.026 139 I CA -0.996 60.404 61.300 0.166 0.000 1.078 139 I CB 2.139 40.184 38.000 0.076 0.000 1.249 139 I HN 0.123 nan 8.210 nan 0.000 0.429 140 V N 4.725 124.759 119.914 0.199 0.000 2.483 140 V HA 0.344 4.464 4.120 -0.000 0.000 0.297 140 V C -0.623 175.537 176.094 0.111 0.000 1.027 140 V CA -0.709 61.682 62.300 0.151 0.000 0.855 140 V CB 2.020 33.974 31.823 0.219 0.000 0.995 140 V HN 0.621 nan 8.190 nan 0.000 0.424 141 D N 3.510 123.953 120.400 0.072 0.000 2.232 141 D HA 0.534 5.174 4.640 -0.000 0.000 0.242 141 D C -0.889 175.445 176.300 0.056 0.000 1.093 141 D CA 0.008 54.044 54.000 0.059 0.000 0.845 141 D CB 2.562 43.385 40.800 0.038 0.000 1.124 141 D HN 0.282 nan 8.370 nan 0.000 0.467 142 V N 2.031 121.982 119.914 0.063 0.000 2.569 142 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 142 V C 0.971 177.093 176.094 0.047 0.000 1.044 142 V CA -0.391 61.936 62.300 0.045 0.000 0.874 142 V CB 1.256 33.102 31.823 0.039 0.000 1.002 142 V HN 0.877 nan 8.190 nan 0.000 0.424 143 G N 4.869 113.686 108.800 0.028 0.000 2.652 143 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.318 143 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.318 143 G C 1.213 176.160 174.900 0.078 0.000 1.295 143 G CA 1.082 46.202 45.100 0.034 0.000 0.999 143 G HN 1.550 nan 8.290 nan 0.000 0.548 144 S N -0.265 115.523 115.700 0.146 0.000 2.522 144 S HA 0.230 4.700 4.470 -0.000 0.000 0.227 144 S C 0.863 175.533 174.600 0.117 0.000 0.986 144 S CA 1.515 59.803 58.200 0.147 0.000 0.929 144 S CB 0.028 63.344 63.200 0.194 0.000 0.769 144 S HN 0.824 nan 8.310 nan 0.000 0.529 145 H N 0.914 119.982 119.070 -0.002 0.000 2.533 145 H HA 0.672 5.228 4.556 -0.000 0.000 0.343 145 H C -0.595 174.730 175.328 -0.004 0.000 1.160 145 H CA -0.653 55.393 56.048 -0.004 0.000 1.218 145 H CB 1.546 31.307 29.762 -0.002 0.000 1.566 145 H HN 0.034 nan 8.280 nan 0.000 0.522 146 S N 1.183 116.931 115.700 0.079 0.000 2.457 146 S HA 0.324 4.794 4.470 -0.000 0.000 0.289 146 S C -0.525 174.105 174.600 0.050 0.000 1.163 146 S CA -0.773 57.458 58.200 0.051 0.000 1.078 146 S CB 0.639 63.842 63.200 0.005 0.000 0.987 146 S HN 0.294 nan 8.310 nan 0.000 0.482 147 V N 5.647 125.588 119.914 0.045 0.000 2.364 147 V HA 0.388 4.507 4.120 -0.000 0.000 0.272 147 V C -0.177 175.881 176.094 -0.060 0.000 1.036 147 V CA -0.356 61.917 62.300 -0.045 0.000 0.880 147 V CB 0.532 32.324 31.823 -0.053 0.000 0.991 147 V HN 0.750 nan 8.190 nan 0.000 0.460 148 I N 5.617 126.105 120.570 -0.136 0.000 2.330 148 I HA 0.419 4.588 4.170 -0.000 0.000 0.289 148 I C -0.613 175.416 176.117 -0.147 0.000 1.001 148 I CA -0.187 61.091 61.300 -0.037 0.000 1.193 148 I CB 1.178 39.164 38.000 -0.022 0.000 1.345 148 I HN 0.415 nan 8.210 nan 0.000 0.461 149 F N 5.416 125.379 119.950 0.021 0.000 2.411 149 F HA 0.616 5.143 4.527 0.000 0.000 0.355 149 F C 0.596 176.410 175.800 0.023 0.000 1.117 149 F CA -0.413 57.602 58.000 0.025 0.000 1.139 149 F CB 1.258 40.270 39.000 0.019 0.000 1.120 149 F HN 0.419 nan 8.300 nan 0.000 0.493 150 A N 3.469 126.386 122.820 0.161 0.000 2.356 150 A HA 0.585 4.905 4.320 -0.000 0.000 0.310 150 A C -0.725 176.912 177.584 0.088 0.000 1.075 150 A CA -0.800 51.303 52.037 0.111 0.000 0.746 150 A CB 0.806 19.858 19.000 0.086 0.000 1.221 150 A HN 0.751 nan 8.150 nan 0.000 0.443 151 E N 0.981 121.216 120.200 0.059 0.000 2.283 151 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 151 E C -0.765 175.824 176.600 -0.018 0.000 1.027 151 E CA -0.580 55.829 56.400 0.015 0.000 0.843 151 E CB 1.764 31.471 29.700 0.011 0.000 1.062 151 E HN 0.387 nan 8.360 nan 0.000 0.401 152 V N 3.971 123.827 119.914 -0.098 0.000 2.432 152 V HA -0.000 4.120 4.120 -0.000 0.000 0.271 152 V C 1.037 177.061 176.094 -0.117 0.000 1.046 152 V CA -0.011 62.186 62.300 -0.172 0.000 0.945 152 V CB 0.984 32.501 31.823 -0.511 0.000 0.992 152 V HN 0.687 nan 8.190 nan 0.000 0.471 153 V N 2.042 121.920 119.914 -0.059 0.000 3.635 153 V HA 0.791 4.911 4.120 -0.000 0.000 0.266 153 V C 0.553 176.617 176.094 -0.050 0.000 1.316 153 V CA 0.804 63.077 62.300 -0.046 0.000 1.060 153 V CB 0.240 32.049 31.823 -0.023 0.000 0.820 153 V HN 0.916 nan 8.190 nan 0.000 0.447 154 A N 1.062 123.852 122.820 -0.050 0.000 2.581 154 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 154 A C -0.771 176.830 177.584 0.029 0.000 1.119 154 A CA -0.570 51.440 52.037 -0.044 0.000 0.670 154 A CB 1.722 20.666 19.000 -0.095 0.000 1.280 154 A HN 0.827 nan 8.150 nan 0.000 0.425 155 R N -0.039 120.465 120.500 0.007 0.000 2.764 155 R HA 0.647 4.987 4.340 -0.000 0.000 0.270 155 R C -0.635 175.554 176.300 -0.185 0.000 1.014 155 R CA -0.499 55.637 56.100 0.061 0.000 0.904 155 R CB 0.599 31.024 30.300 0.208 0.000 1.236 155 R HN 0.845 nan 8.270 nan 0.000 0.466 156 N N -0.048 118.555 118.700 -0.161 0.000 2.405 156 N HA 0.203 4.943 4.740 -0.000 0.000 0.269 156 N C -0.761 174.488 175.510 -0.435 0.000 1.249 156 N CA -0.486 52.436 53.050 -0.214 0.000 0.974 156 N CB 0.431 38.889 38.487 -0.048 0.000 1.204 156 N HN 0.750 nan 8.380 nan 0.000 0.565 157 H N -1.280 117.796 119.070 0.008 0.000 2.429 157 H HA 0.502 5.058 4.556 -0.000 0.000 0.231 157 H C -0.735 174.585 175.328 -0.013 0.000 1.416 157 H CA -0.619 55.428 56.048 -0.002 0.000 1.443 157 H CB 0.417 30.180 29.762 0.002 0.000 1.591 157 H HN 0.728 nan 8.280 nan 0.000 0.507 158 A N 1.214 124.055 122.820 0.034 0.000 2.293 158 A HA 0.333 4.653 4.320 -0.000 0.000 0.302 158 A C 0.977 178.565 177.584 0.005 0.000 1.119 158 A CA -0.489 51.554 52.037 0.011 0.000 0.823 158 A CB 1.419 20.405 19.000 -0.024 0.000 1.097 158 A HN 0.581 nan 8.150 nan 0.000 0.491 159 E N 0.711 120.911 120.200 0.001 0.000 2.057 159 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 159 E C -0.064 176.527 176.600 -0.014 0.000 0.969 159 E CA 0.532 56.930 56.400 -0.004 0.000 0.812 159 E CB 0.065 29.763 29.700 -0.002 0.000 0.777 159 E HN 0.793 nan 8.360 nan 0.000 0.455 160 E N 0.346 120.535 120.200 -0.018 0.000 2.259 160 E HA 0.059 4.409 4.350 -0.000 0.000 0.281 160 E C -0.419 176.165 176.600 -0.027 0.000 1.037 160 E CA -0.328 56.059 56.400 -0.021 0.000 0.854 160 E CB 0.812 30.500 29.700 -0.020 0.000 1.051 160 E HN 0.364 nan 8.360 nan 0.000 0.409 161 C N 0.664 119.948 119.300 -0.028 0.000 3.486 161 C HA 0.273 4.733 4.460 -0.000 0.000 0.264 161 C C 0.438 175.413 174.990 -0.024 0.000 1.756 161 C CA -0.719 58.279 59.018 -0.034 0.000 1.764 161 C CB -1.173 26.534 27.740 -0.055 0.000 3.238 161 C HN 0.505 nan 8.230 nan 0.000 0.524 162 T N 5.108 119.653 114.554 -0.015 0.000 2.831 162 T HA 0.267 4.617 4.350 -0.000 0.000 0.291 162 T C -2.383 172.322 174.700 0.008 0.000 0.981 162 T CA 0.687 62.784 62.100 -0.005 0.000 1.174 162 T CB 0.273 69.140 68.868 -0.003 0.000 0.929 162 T HN 0.470 nan 8.240 nan 0.000 0.532 163 P HA 0.335 nan 4.420 nan 0.000 0.282 163 P C -0.598 176.741 177.300 0.066 0.000 1.249 163 P CA -0.956 62.172 63.100 0.047 0.000 0.806 163 P CB 0.589 32.320 31.700 0.051 0.000 0.984 164 L N 4.162 125.436 121.223 0.086 0.000 2.290 164 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 164 L C -0.598 176.376 176.870 0.174 0.000 1.078 164 L CA 0.120 55.032 54.840 0.120 0.000 0.815 164 L CB -0.344 41.771 42.059 0.093 0.000 1.162 164 L HN 0.200 nan 8.230 nan 0.000 0.435 165 I N 5.003 125.696 120.570 0.206 0.000 2.846 165 I HA 0.311 4.481 4.170 -0.000 0.000 0.307 165 I C -1.120 175.176 176.117 0.298 0.000 1.053 165 I CA -0.713 60.708 61.300 0.202 0.000 1.050 165 I CB 1.710 39.783 38.000 0.121 0.000 1.239 165 I HN 0.535 nan 8.210 nan 0.000 0.439 166 Y N 4.241 124.593 120.300 0.088 0.000 2.391 166 Y HA 0.500 5.050 4.550 -0.000 0.000 0.341 166 Y C -0.720 175.221 175.900 0.067 0.000 0.965 166 Y CA -0.442 57.664 58.100 0.010 0.000 1.067 166 Y CB 0.986 39.411 38.460 -0.057 0.000 1.199 166 Y HN 0.542 nan 8.280 nan 0.000 0.450 167 H N 5.832 124.622 119.070 -0.467 0.000 3.099 167 H HA 0.323 4.879 4.556 -0.000 0.000 0.342 167 H C -0.527 174.561 175.328 -0.400 0.000 1.054 167 H CA -0.683 55.180 56.048 -0.309 0.000 1.328 167 H CB 0.991 30.662 29.762 -0.152 0.000 1.876 167 H HN 0.898 nan 8.280 nan 0.000 0.495 168 R N 4.176 124.188 120.500 -0.814 0.000 3.225 168 R HA -0.231 4.109 4.340 -0.000 0.000 0.245 168 R C 0.220 176.191 176.300 -0.548 0.000 0.928 168 R CA 0.981 56.700 56.100 -0.636 0.000 0.632 168 R CB -1.295 28.614 30.300 -0.652 0.000 1.038 168 R HN 0.868 nan 8.270 nan 0.000 0.461 169 R N -2.003 118.079 120.500 -0.697 0.000 3.951 169 R HA -0.234 4.106 4.340 -0.000 0.000 0.352 169 R C 0.195 176.078 176.300 -0.694 0.000 1.178 169 R CA 2.060 57.779 56.100 -0.636 0.000 0.949 169 R CB -1.277 28.877 30.300 -0.244 0.000 1.452 169 R HN 0.814 nan 8.270 nan 0.000 0.540 170 Q N -0.896 118.369 119.800 -0.893 0.000 2.626 170 Q HA 0.376 4.715 4.340 -0.000 0.000 0.300 170 Q C -0.942 174.776 176.000 -0.469 0.000 0.988 170 Q CA -1.119 54.333 55.803 -0.585 0.000 0.761 170 Q CB 0.903 29.503 28.738 -0.230 0.000 1.494 170 Q HN 0.045 nan 8.270 nan 0.000 0.439 171 Y N 0.012 120.352 120.300 0.068 0.000 2.326 171 Y HA 0.616 5.166 4.550 -0.000 0.000 0.333 171 Y C 0.521 176.460 175.900 0.065 0.000 1.240 171 Y CA 0.641 58.822 58.100 0.136 0.000 1.365 171 Y CB 1.202 39.752 38.460 0.150 0.000 1.289 171 Y HN 0.856 nan 8.280 nan 0.000 0.548 172 A N 0.537 123.502 122.820 0.243 0.000 2.557 172 A HA 0.760 5.080 4.320 -0.000 0.000 0.292 172 A C -0.648 177.010 177.584 0.123 0.000 1.139 172 A CA -0.122 51.998 52.037 0.138 0.000 0.665 172 A CB 1.722 20.781 19.000 0.098 0.000 1.285 172 A HN 0.642 nan 8.150 nan 0.000 0.433 173 T N -1.270 113.329 114.554 0.074 0.000 2.590 173 T HA 0.759 5.109 4.350 -0.000 0.000 0.282 173 T C -0.240 174.478 174.700 0.030 0.000 0.989 173 T CA 0.531 62.665 62.100 0.057 0.000 1.091 173 T CB 1.115 70.010 68.868 0.045 0.000 1.460 173 T HN 1.662 nan 8.240 nan 0.000 0.499 174 T N 0.046 114.610 114.554 0.018 0.000 2.952 174 T HA 0.804 5.154 4.350 -0.000 0.000 0.286 174 T C -0.409 174.290 174.700 -0.001 0.000 1.024 174 T CA -0.893 61.208 62.100 0.003 0.000 1.029 174 T CB 1.523 70.390 68.868 -0.002 0.000 1.094 174 T HN 0.673 nan 8.240 nan 0.000 0.515 175 R N -0.162 120.333 120.500 -0.009 0.000 2.740 175 R HA 0.534 4.874 4.340 -0.000 0.000 0.273 175 R C -0.809 175.484 176.300 -0.013 0.000 0.998 175 R CA -0.618 55.476 56.100 -0.009 0.000 0.900 175 R CB 2.352 32.646 30.300 -0.010 0.000 1.223 175 R HN 0.759 nan 8.270 nan 0.000 0.466 176 S N 2.237 117.930 115.700 -0.011 0.000 2.576 176 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 176 S C -0.365 174.227 174.600 -0.013 0.000 1.339 176 S CA -0.009 58.184 58.200 -0.012 0.000 1.039 176 S CB 0.317 63.511 63.200 -0.010 0.000 0.902 176 S HN 0.416 nan 8.310 nan 0.000 0.516 177 L N 0.000 121.214 121.223 -0.014 0.000 2.949 177 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 177 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 177 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502