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 3ix3_1_A DATA FIRST_RESID 7 DATA SEQUENCE FLELERSSGK LEWSAILQKM ASDLGFSKIL FGLLPKDSQD YENAFIVGNY DATA SEQUENCE PAAWREHYDR AGYARVDPTV SHCTQSVLPI FWEPSIYQTR KQHEFFEEAS DATA SEQUENCE AAGLVYGLTM PLHGARGELG ALSLSVEAEN RAEANRFMES VLPTLWMLKD DATA SEQUENCE YALQSGAGLA FEH 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.750 175.800 -0.084 0.000 0.967 7 F CA 0.000 57.868 58.000 -0.221 0.000 1.383 7 F CB 0.000 38.788 39.000 -0.353 0.000 1.145 8 L N 1.242 122.401 121.223 -0.108 0.000 2.083 8 L HA -0.127 4.211 4.340 -0.004 0.000 0.209 8 L C 2.057 178.825 176.870 -0.171 0.000 1.083 8 L CA 1.932 56.680 54.840 -0.154 0.000 0.752 8 L CB -0.537 41.503 42.059 -0.031 0.000 0.899 8 L HN 0.305 nan 8.230 nan 0.000 0.433 9 E N 0.238 120.353 120.200 -0.141 0.000 2.051 9 E HA -0.232 4.116 4.350 -0.004 0.000 0.192 9 E C 2.346 178.849 176.600 -0.161 0.000 0.991 9 E CA 1.198 57.518 56.400 -0.132 0.000 0.799 9 E CB -0.147 29.479 29.700 -0.123 0.000 0.748 9 E HN 0.439 nan 8.360 nan 0.000 0.449 10 L N 1.070 122.165 121.223 -0.213 0.000 2.042 10 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 10 L C 2.424 179.245 176.870 -0.082 0.000 1.076 10 L CA 1.037 55.761 54.840 -0.194 0.000 0.749 10 L CB -0.270 41.685 42.059 -0.173 0.000 0.893 10 L HN 0.068 nan 8.230 nan 0.000 0.432 11 E N -0.055 119.955 120.200 -0.317 0.000 2.216 11 E HA -0.107 4.241 4.350 -0.004 0.000 0.192 11 E C 2.223 178.740 176.600 -0.137 0.000 0.988 11 E CA 0.658 56.889 56.400 -0.282 0.000 0.834 11 E CB 0.009 29.409 29.700 -0.499 0.000 0.772 11 E HN 0.470 nan 8.360 nan 0.000 0.479 12 R N 1.249 121.680 120.500 -0.115 0.000 2.276 12 R HA 0.018 4.356 4.340 -0.004 0.000 0.203 12 R C 1.224 177.501 176.300 -0.037 0.000 1.017 12 R CA 0.177 56.236 56.100 -0.068 0.000 1.010 12 R CB 0.040 30.302 30.300 -0.064 0.000 0.900 12 R HN 0.026 nan 8.270 nan 0.000 0.469 13 S N 0.683 116.375 115.700 -0.013 0.000 2.593 13 S HA 0.108 4.576 4.470 -0.004 0.000 0.269 13 S C 0.293 174.906 174.600 0.021 0.000 1.334 13 S CA -0.773 57.440 58.200 0.021 0.000 1.015 13 S CB 1.535 64.780 63.200 0.075 0.000 0.912 13 S HN 0.163 nan 8.310 nan 0.000 0.541 14 S N 0.814 116.526 115.700 0.019 0.000 2.520 14 S HA 0.696 5.164 4.470 -0.004 0.000 0.324 14 S C 0.585 175.196 174.600 0.017 0.000 1.069 14 S CA -0.185 58.017 58.200 0.003 0.000 1.121 14 S CB -0.202 62.995 63.200 -0.005 0.000 0.971 14 S HN 2.240 nan 8.310 nan 0.000 0.463 15 G N 2.953 111.755 108.800 0.004 0.000 2.828 15 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.463 15 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.463 15 G C 0.280 175.215 174.900 0.060 0.000 1.394 15 G CA -0.007 45.096 45.100 0.006 0.000 0.862 15 G HN 0.797 nan 8.290 nan 0.000 0.540 16 K N -0.725 119.710 120.400 0.058 0.000 2.057 16 K HA 0.051 4.369 4.320 -0.004 0.000 0.206 16 K C 2.537 179.217 176.600 0.133 0.000 1.050 16 K CA 1.490 57.843 56.287 0.109 0.000 0.935 16 K CB -0.210 32.335 32.500 0.075 0.000 0.715 16 K HN 0.425 nan 8.250 nan 0.000 0.439 17 L N 1.677 122.947 121.223 0.077 0.000 2.017 17 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 17 L C 2.096 179.008 176.870 0.070 0.000 1.073 17 L CA 1.984 56.859 54.840 0.059 0.000 0.745 17 L CB -0.760 41.319 42.059 0.032 0.000 0.894 17 L HN 0.376 nan 8.230 nan 0.000 0.432 18 E N -1.151 119.094 120.200 0.075 0.000 2.051 18 E HA -0.300 4.048 4.350 -0.004 0.000 0.192 18 E C 2.085 178.737 176.600 0.087 0.000 0.991 18 E CA 1.616 58.051 56.400 0.060 0.000 0.799 18 E CB -0.416 29.312 29.700 0.046 0.000 0.748 18 E HN 0.571 nan 8.360 nan 0.000 0.449 19 W N 0.922 122.190 121.300 -0.054 0.000 2.338 19 W HA -0.213 4.444 4.660 -0.005 0.000 0.304 19 W C 2.735 179.208 176.519 -0.077 0.000 1.212 19 W CA 2.063 59.364 57.345 -0.073 0.000 1.264 19 W CB -0.526 28.891 29.460 -0.071 0.000 1.142 19 W HN 0.032 nan 8.180 nan 0.000 0.512 20 S N -0.077 115.757 115.700 0.222 0.000 2.368 20 S HA -0.214 4.253 4.470 -0.004 0.000 0.225 20 S C 1.988 176.547 174.600 -0.067 0.000 1.030 20 S CA 1.903 60.145 58.200 0.070 0.000 0.999 20 S CB -0.809 62.450 63.200 0.098 0.000 0.844 20 S HN 0.310 nan 8.310 nan 0.000 0.459 21 A N 1.078 123.873 122.820 -0.041 0.000 1.898 21 A HA 0.038 4.356 4.320 -0.004 0.000 0.216 21 A C 2.100 179.617 177.584 -0.112 0.000 1.181 21 A CA 1.407 53.410 52.037 -0.057 0.000 0.620 21 A CB -0.709 18.274 19.000 -0.029 0.000 0.819 21 A HN 0.618 nan 8.150 nan 0.000 0.442 22 I N -0.925 119.544 120.570 -0.169 0.000 2.179 22 I HA -0.228 3.940 4.170 -0.004 0.000 0.242 22 I C 2.415 178.360 176.117 -0.287 0.000 1.088 22 I CA 1.191 62.358 61.300 -0.222 0.000 1.357 22 I CB -0.278 37.560 38.000 -0.270 0.000 1.051 22 I HN 0.376 nan 8.210 nan 0.000 0.409 23 L N 0.559 121.510 121.223 -0.454 0.000 2.017 23 L HA -0.257 4.081 4.340 -0.004 0.000 0.208 23 L C 2.508 179.249 176.870 -0.216 0.000 1.073 23 L CA 1.900 56.471 54.840 -0.449 0.000 0.745 23 L CB -0.727 40.890 42.059 -0.737 0.000 0.894 23 L HN 0.246 nan 8.230 nan 0.000 0.432 24 Q N -0.818 118.890 119.800 -0.153 0.000 2.096 24 Q HA -0.278 4.060 4.340 -0.004 0.000 0.204 24 Q C 2.210 178.187 176.000 -0.038 0.000 0.982 24 Q CA 1.858 57.626 55.803 -0.059 0.000 0.850 24 Q CB -0.161 28.560 28.738 -0.029 0.000 0.901 24 Q HN 0.321 nan 8.270 nan 0.000 0.422 25 K N 0.946 121.308 120.400 -0.063 0.000 2.057 25 K HA -0.091 4.227 4.320 -0.004 0.000 0.206 25 K C 1.808 178.386 176.600 -0.038 0.000 1.050 25 K CA 1.422 57.681 56.287 -0.045 0.000 0.935 25 K CB -0.128 32.337 32.500 -0.058 0.000 0.715 25 K HN 0.128 nan 8.250 nan 0.000 0.439 26 M N -0.193 119.369 119.600 -0.063 0.000 2.117 26 M HA -0.128 4.350 4.480 -0.004 0.000 0.262 26 M C 2.226 178.540 176.300 0.023 0.000 1.065 26 M CA 1.848 57.126 55.300 -0.036 0.000 1.114 26 M CB -0.398 32.159 32.600 -0.071 0.000 1.361 26 M HN 0.281 nan 8.290 nan 0.000 0.408 27 A N -0.727 122.113 122.820 0.035 0.000 1.898 27 A HA -0.162 4.156 4.320 -0.004 0.000 0.216 27 A C 2.259 179.952 177.584 0.182 0.000 1.181 27 A CA 2.110 54.231 52.037 0.140 0.000 0.620 27 A CB -0.936 18.120 19.000 0.094 0.000 0.819 27 A HN 0.453 nan 8.150 nan 0.000 0.442 28 S N -0.202 115.550 115.700 0.087 0.000 2.370 28 S HA -0.197 4.270 4.470 -0.004 0.000 0.226 28 S C 1.594 176.194 174.600 0.000 0.000 1.033 28 S CA 1.778 60.006 58.200 0.046 0.000 1.011 28 S CB -0.537 62.674 63.200 0.018 0.000 0.852 28 S HN 0.554 nan 8.310 nan 0.000 0.457 29 D N 1.032 121.433 120.400 0.002 0.000 2.219 29 D HA 0.003 4.641 4.640 -0.004 0.000 0.205 29 D C 1.520 177.803 176.300 -0.030 0.000 0.970 29 D CA 0.726 54.713 54.000 -0.021 0.000 0.851 29 D CB -0.224 40.567 40.800 -0.015 0.000 0.943 29 D HN 0.419 nan 8.370 nan 0.000 0.488 30 L N -0.817 120.418 121.223 0.020 0.000 2.599 30 L HA 0.186 4.524 4.340 -0.004 0.000 0.230 30 L C 1.390 178.111 176.870 -0.248 0.000 1.141 30 L CA 0.373 55.215 54.840 0.005 0.000 0.877 30 L CB 0.024 42.213 42.059 0.217 0.000 1.009 30 L HN 0.124 nan 8.230 nan 0.000 0.447 31 G N -0.328 108.316 108.800 -0.260 0.000 2.144 31 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.218 31 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.218 31 G C -0.032 174.585 174.900 -0.470 0.000 0.988 31 G CA -0.602 44.236 45.100 -0.437 0.000 0.659 31 G HN 0.197 nan 8.290 nan 0.000 0.522 32 F N 1.819 121.754 119.950 -0.024 0.000 2.361 32 F HA 0.511 5.033 4.527 -0.009 0.000 0.364 32 F C 1.516 177.329 175.800 0.021 0.000 1.120 32 F CA -0.111 57.893 58.000 0.007 0.000 1.102 32 F CB 1.910 40.915 39.000 0.008 0.000 1.183 32 F HN 0.117 nan 8.300 nan 0.000 0.476 33 S N 1.634 117.448 115.700 0.189 0.000 2.501 33 S HA 0.165 4.632 4.470 -0.004 0.000 0.220 33 S C 0.366 175.065 174.600 0.164 0.000 0.997 33 S CA 0.056 58.336 58.200 0.132 0.000 0.919 33 S CB -0.093 63.157 63.200 0.084 0.000 0.778 33 S HN 0.526 nan 8.310 nan 0.000 0.523 34 K N 1.413 121.948 120.400 0.227 0.000 2.397 34 K HA 0.664 4.981 4.320 -0.004 0.000 0.253 34 K C -0.941 175.865 176.600 0.342 0.000 0.932 34 K CA -0.647 55.814 56.287 0.289 0.000 0.795 34 K CB 2.134 34.803 32.500 0.281 0.000 1.159 34 K HN 0.469 nan 8.250 nan 0.000 0.424 35 I N 0.141 120.890 120.570 0.298 0.000 2.865 35 I HA 0.635 4.802 4.170 -0.004 0.000 0.302 35 I C -1.716 174.352 176.117 -0.081 0.000 1.140 35 I CA -1.260 60.128 61.300 0.146 0.000 1.021 35 I CB 2.056 40.090 38.000 0.057 0.000 1.233 35 I HN 0.570 nan 8.210 nan 0.000 0.427 36 L N 5.010 126.090 121.223 -0.239 0.000 2.438 36 L HA 0.599 4.937 4.340 -0.004 0.000 0.270 36 L C -1.979 174.855 176.870 -0.059 0.000 0.972 36 L CA -0.544 54.073 54.840 -0.372 0.000 0.831 36 L CB 2.010 43.521 42.059 -0.913 0.000 1.273 36 L HN 0.737 nan 8.230 nan 0.000 0.405 37 F N 4.466 124.363 119.950 -0.089 0.000 2.402 37 F HA 0.812 5.340 4.527 0.002 0.000 0.355 37 F C 0.096 175.923 175.800 0.044 0.000 1.123 37 F CA -0.331 57.694 58.000 0.042 0.000 1.021 37 F CB 1.484 40.605 39.000 0.202 0.000 1.160 37 F HN 0.451 nan 8.300 nan 0.000 0.451 38 G N 6.302 114.883 108.800 -0.365 0.000 2.542 38 G HA2 0.660 4.618 3.960 -0.004 0.000 0.311 38 G HA3 0.660 4.618 3.960 -0.004 0.000 0.311 38 G C -2.502 172.234 174.900 -0.275 0.000 1.298 38 G CA -0.729 44.259 45.100 -0.186 0.000 0.973 38 G HN 0.695 nan 8.290 nan 0.000 0.487 39 L N 1.019 122.252 121.223 0.017 0.000 2.513 39 L HA 0.709 5.047 4.340 -0.004 0.000 0.261 39 L C -1.260 175.806 176.870 0.327 0.000 0.945 39 L CA -0.518 54.372 54.840 0.084 0.000 0.848 39 L CB 2.146 44.239 42.059 0.057 0.000 1.334 39 L HN 0.502 nan 8.230 nan 0.000 0.407 40 L N 5.569 126.951 121.223 0.265 0.000 2.370 40 L HA 0.727 5.065 4.340 -0.004 0.000 0.266 40 L C -2.229 174.606 176.870 -0.060 0.000 1.002 40 L CA -1.669 53.277 54.840 0.175 0.000 0.818 40 L CB 2.547 44.640 42.059 0.056 0.000 1.325 40 L HN 0.468 nan 8.230 nan 0.000 0.418 41 P HA 0.046 nan 4.420 nan 0.000 0.275 41 P C -1.117 176.011 177.300 -0.287 0.000 1.266 41 P CA -0.645 62.035 63.100 -0.700 0.000 0.793 41 P CB 0.641 31.772 31.700 -0.949 0.000 1.074 42 K N 0.712 120.981 120.400 -0.217 0.000 2.511 42 K HA -0.113 4.205 4.320 -0.004 0.000 0.280 42 K C 0.167 176.703 176.600 -0.107 0.000 1.008 42 K CA 0.597 56.816 56.287 -0.114 0.000 1.050 42 K CB -0.654 31.795 32.500 -0.085 0.000 0.889 42 K HN 0.435 nan 8.250 nan 0.000 0.484 43 D N 1.328 121.686 120.400 -0.071 0.000 2.772 43 D HA -0.171 4.467 4.640 -0.004 0.000 0.233 43 D C -1.146 175.099 176.300 -0.092 0.000 1.143 43 D CA 1.175 55.135 54.000 -0.067 0.000 0.700 43 D CB -0.747 40.020 40.800 -0.056 0.000 1.076 43 D HN 0.412 nan 8.370 nan 0.000 0.430 44 S N 0.054 115.685 115.700 -0.114 0.000 2.478 44 S HA 0.329 4.797 4.470 -0.004 0.000 0.312 44 S C 0.226 174.709 174.600 -0.194 0.000 1.094 44 S CA -0.528 57.586 58.200 -0.143 0.000 1.081 44 S CB 2.017 65.131 63.200 -0.143 0.000 1.007 44 S HN 0.210 nan 8.310 nan 0.000 0.475 45 Q N 3.395 123.018 119.800 -0.295 0.000 2.186 45 Q HA 0.135 4.473 4.340 -0.004 0.000 0.241 45 Q C -0.747 174.768 176.000 -0.810 0.000 0.849 45 Q CA -0.207 55.214 55.803 -0.636 0.000 1.053 45 Q CB 0.202 28.651 28.738 -0.482 0.000 1.146 45 Q HN 0.684 nan 8.270 nan 0.000 0.475 46 D N 0.430 120.582 120.400 -0.413 0.000 2.551 46 D HA 0.004 4.642 4.640 -0.004 0.000 0.223 46 D C 0.318 176.533 176.300 -0.141 0.000 1.144 46 D CA -0.153 53.702 54.000 -0.242 0.000 1.025 46 D CB -0.444 40.288 40.800 -0.114 0.000 1.085 46 D HN 0.311 nan 8.370 nan 0.000 0.506 47 Y N 0.678 120.992 120.300 0.024 0.000 2.274 47 Y HA -0.157 4.390 4.550 -0.004 0.000 0.290 47 Y C 1.883 177.812 175.900 0.049 0.000 1.145 47 Y CA 0.588 58.713 58.100 0.041 0.000 1.203 47 Y CB 0.139 38.632 38.460 0.054 0.000 0.984 47 Y HN 0.252 nan 8.280 nan 0.000 0.533 48 E N -0.302 119.999 120.200 0.168 0.000 2.478 48 E HA -0.078 4.270 4.350 -0.004 0.000 0.198 48 E C 0.591 177.236 176.600 0.075 0.000 1.046 48 E CA 0.527 56.993 56.400 0.109 0.000 0.870 48 E CB -0.099 29.642 29.700 0.068 0.000 0.818 48 E HN 0.366 nan 8.360 nan 0.000 0.527 49 N N -0.054 118.689 118.700 0.072 0.000 2.291 49 N HA 0.212 4.950 4.740 -0.004 0.000 0.244 49 N C -0.485 175.091 175.510 0.110 0.000 1.216 49 N CA 0.045 53.137 53.050 0.070 0.000 0.879 49 N CB 0.816 39.331 38.487 0.046 0.000 1.167 49 N HN 0.041 nan 8.380 nan 0.000 0.515 50 A N 0.595 123.494 122.820 0.130 0.000 2.448 50 A HA 0.169 4.487 4.320 -0.004 0.000 0.239 50 A C -0.090 177.618 177.584 0.207 0.000 1.080 50 A CA -0.250 51.898 52.037 0.185 0.000 0.779 50 A CB -0.036 19.067 19.000 0.171 0.000 1.026 50 A HN 0.310 nan 8.150 nan 0.000 0.499 51 F N 2.364 122.378 119.950 0.108 0.000 2.506 51 F HA 0.438 4.963 4.527 -0.003 0.000 0.371 51 F C -0.358 175.477 175.800 0.057 0.000 1.078 51 F CA -0.267 57.762 58.000 0.048 0.000 1.195 51 F CB 0.231 39.201 39.000 -0.049 0.000 1.099 51 F HN 0.262 nan 8.300 nan 0.000 0.548 52 I N 7.837 128.180 120.570 -0.379 0.000 2.466 52 I HA 0.381 4.549 4.170 -0.004 0.000 0.289 52 I C -0.782 175.119 176.117 -0.359 0.000 1.026 52 I CA -0.823 60.329 61.300 -0.246 0.000 1.078 52 I CB 1.340 39.254 38.000 -0.145 0.000 1.249 52 I HN 0.290 nan 8.210 nan 0.000 0.429 53 V N 4.492 124.335 119.914 -0.118 0.000 2.823 53 V HA 1.004 5.122 4.120 -0.004 0.000 0.312 53 V C 0.371 176.475 176.094 0.017 0.000 1.072 53 V CA 0.001 62.283 62.300 -0.030 0.000 0.937 53 V CB 1.900 33.835 31.823 0.187 0.000 1.013 53 V HN 1.101 nan 8.190 nan 0.000 0.430 54 G N 3.524 112.325 108.800 0.002 0.000 2.278 54 G HA2 -0.007 3.951 3.960 -0.004 0.000 0.265 54 G HA3 -0.007 3.951 3.960 -0.004 0.000 0.265 54 G C -0.490 174.434 174.900 0.040 0.000 1.329 54 G CA -0.066 45.040 45.100 0.011 0.000 1.017 54 G HN 1.187 nan 8.290 nan 0.000 0.472 55 N N -1.512 117.247 118.700 0.099 0.000 2.377 55 N HA 0.263 5.001 4.740 -0.004 0.000 0.259 55 N C -0.114 175.567 175.510 0.284 0.000 1.332 55 N CA -0.628 52.513 53.050 0.152 0.000 0.877 55 N CB 0.458 39.016 38.487 0.119 0.000 1.299 55 N HN 0.555 nan 8.380 nan 0.000 0.501 56 Y N 1.570 121.938 120.300 0.114 0.000 2.788 56 Y HA 0.030 4.576 4.550 -0.007 0.000 0.341 56 Y C -1.501 174.492 175.900 0.155 0.000 1.258 56 Y CA -1.620 56.576 58.100 0.161 0.000 1.503 56 Y CB 0.320 38.916 38.460 0.227 0.000 1.325 56 Y HN 0.135 nan 8.280 nan 0.000 0.614 57 P HA -0.059 nan 4.420 nan 0.000 0.264 57 P C -0.178 177.271 177.300 0.248 0.000 1.193 57 P CA 0.368 63.592 63.100 0.206 0.000 0.763 57 P CB 0.880 32.670 31.700 0.151 0.000 0.810 58 A N 4.395 127.317 122.820 0.170 0.000 1.940 58 A HA -0.192 4.126 4.320 -0.004 0.000 0.219 58 A C 2.119 179.794 177.584 0.151 0.000 1.176 58 A CA 2.131 54.252 52.037 0.140 0.000 0.631 58 A CB -1.407 17.647 19.000 0.091 0.000 0.814 58 A HN 0.552 nan 8.150 nan 0.000 0.446 59 A N -1.496 121.423 122.820 0.165 0.000 1.969 59 A HA -0.140 4.178 4.320 -0.004 0.000 0.218 59 A C 2.067 179.815 177.584 0.273 0.000 1.169 59 A CA 1.189 53.328 52.037 0.170 0.000 0.635 59 A CB -0.786 18.298 19.000 0.139 0.000 0.810 59 A HN 0.881 nan 8.150 nan 0.000 0.445 60 W N 0.764 122.141 121.300 0.128 0.000 2.379 60 W HA -0.150 4.505 4.660 -0.008 0.000 0.307 60 W C 2.161 178.814 176.519 0.224 0.000 1.200 60 W CA 1.331 58.782 57.345 0.177 0.000 1.297 60 W CB -0.218 29.297 29.460 0.091 0.000 1.140 60 W HN 0.239 nan 8.180 nan 0.000 0.507 61 R N 0.725 121.279 120.500 0.090 0.000 2.096 61 R HA -0.208 4.130 4.340 -0.004 0.000 0.240 61 R C 1.934 178.211 176.300 -0.039 0.000 1.139 61 R CA 2.149 58.221 56.100 -0.047 0.000 0.952 61 R CB -0.909 29.422 30.300 0.051 0.000 0.854 61 R HN 0.403 nan 8.270 nan 0.000 0.436 62 E N -0.785 119.434 120.200 0.032 0.000 2.051 62 E HA -0.214 4.134 4.350 -0.004 0.000 0.192 62 E C 1.998 178.617 176.600 0.032 0.000 0.991 62 E CA 1.245 57.665 56.400 0.033 0.000 0.799 62 E CB -0.265 29.466 29.700 0.050 0.000 0.748 62 E HN 0.367 nan 8.360 nan 0.000 0.449 63 H N 0.014 119.031 119.070 -0.089 0.000 2.321 63 H HA -0.198 4.356 4.556 -0.005 0.000 0.300 63 H C 1.820 176.946 175.328 -0.337 0.000 1.087 63 H CA 1.901 57.852 56.048 -0.161 0.000 1.319 63 H CB -0.613 29.117 29.762 -0.053 0.000 1.379 63 H HN 0.291 nan 8.280 nan 0.000 0.501 64 Y N 1.045 120.952 120.300 -0.655 0.000 2.128 64 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 64 Y C 2.056 177.706 175.900 -0.417 0.000 1.154 64 Y CA 2.066 59.746 58.100 -0.699 0.000 1.149 64 Y CB -0.106 37.908 38.460 -0.743 0.000 0.976 64 Y HN 0.262 nan 8.280 nan 0.000 0.505 65 D N -0.465 119.946 120.400 0.019 0.000 2.117 65 D HA -0.136 4.501 4.640 -0.004 0.000 0.198 65 D C 2.233 178.483 176.300 -0.083 0.000 0.982 65 D CA 0.894 54.906 54.000 0.020 0.000 0.828 65 D CB -0.215 40.611 40.800 0.044 0.000 0.967 65 D HN 0.217 nan 8.370 nan 0.000 0.464 66 R N 0.654 121.093 120.500 -0.102 0.000 2.081 66 R HA 0.024 4.361 4.340 -0.004 0.000 0.235 66 R C 1.917 178.118 176.300 -0.165 0.000 1.131 66 R CA 1.076 57.121 56.100 -0.091 0.000 0.960 66 R CB -0.736 29.541 30.300 -0.038 0.000 0.856 66 R HN 0.141 nan 8.270 nan 0.000 0.436 67 A N -0.461 122.150 122.820 -0.349 0.000 2.238 67 A HA 0.224 4.542 4.320 -0.004 0.000 0.208 67 A C 1.189 178.508 177.584 -0.441 0.000 1.177 67 A CA 0.854 52.588 52.037 -0.506 0.000 0.804 67 A CB -0.140 18.206 19.000 -1.092 0.000 0.823 67 A HN 0.424 nan 8.150 nan 0.000 0.482 68 G N -1.697 106.904 108.800 -0.332 0.000 2.221 68 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.265 68 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.265 68 G C 0.412 175.185 174.900 -0.212 0.000 1.041 68 G CA 0.521 45.511 45.100 -0.184 0.000 0.807 68 G HN 0.403 nan 8.290 nan 0.000 0.502 69 Y N -0.403 119.563 120.300 -0.556 0.000 2.497 69 Y HA 0.119 4.666 4.550 -0.005 0.000 0.292 69 Y C 2.902 178.299 175.900 -0.839 0.000 1.137 69 Y CA 0.820 58.419 58.100 -0.836 0.000 1.285 69 Y CB -0.720 36.985 38.460 -1.258 0.000 0.991 69 Y HN 0.525 nan 8.280 nan 0.000 0.556 70 A N 0.118 122.701 122.820 -0.395 0.000 2.024 70 A HA -0.199 4.119 4.320 -0.004 0.000 0.220 70 A C 2.267 179.662 177.584 -0.316 0.000 1.164 70 A CA 1.392 53.283 52.037 -0.243 0.000 0.643 70 A CB -0.451 18.453 19.000 -0.160 0.000 0.806 70 A HN 0.405 nan 8.150 nan 0.000 0.451 71 R N -1.350 119.047 120.500 -0.171 0.000 2.297 71 R HA 0.164 4.502 4.340 -0.004 0.000 0.197 71 R C 1.141 177.362 176.300 -0.130 0.000 0.943 71 R CA 0.644 56.691 56.100 -0.087 0.000 1.038 71 R CB 0.197 30.507 30.300 0.017 0.000 0.957 71 R HN 0.417 nan 8.270 nan 0.000 0.484 72 V N -0.349 119.424 119.914 -0.235 0.000 3.013 72 V HA -0.028 4.090 4.120 -0.004 0.000 0.238 72 V C 0.456 176.286 176.094 -0.441 0.000 1.161 72 V CA 0.072 62.208 62.300 -0.274 0.000 1.170 72 V CB 0.147 31.819 31.823 -0.251 0.000 0.917 72 V HN 0.143 nan 8.190 nan 0.000 0.478 73 D N 2.746 122.708 120.400 -0.729 0.000 2.502 73 D HA -0.014 4.624 4.640 -0.004 0.000 0.249 73 D C -1.334 174.771 176.300 -0.325 0.000 1.188 73 D CA -1.416 52.109 54.000 -0.793 0.000 0.890 73 D CB 1.607 42.020 40.800 -0.645 0.000 1.140 73 D HN 0.180 nan 8.370 nan 0.000 0.505 74 P HA -0.137 nan 4.420 nan 0.000 0.226 74 P C 1.178 178.425 177.300 -0.088 0.000 1.153 74 P CA 1.032 64.037 63.100 -0.158 0.000 0.777 74 P CB -0.100 31.460 31.700 -0.233 0.000 0.794 75 T N -3.026 111.482 114.554 -0.077 0.000 2.867 75 T HA -0.049 4.298 4.350 -0.004 0.000 0.268 75 T C 1.901 176.624 174.700 0.038 0.000 1.057 75 T CA 0.883 62.995 62.100 0.020 0.000 1.136 75 T CB -1.321 67.594 68.868 0.078 0.000 0.874 75 T HN -0.108 nan 8.240 nan 0.000 0.466 76 V N 2.719 122.603 119.914 -0.050 0.000 2.323 76 V HA -0.136 3.982 4.120 -0.004 0.000 0.244 76 V C 3.223 179.270 176.094 -0.078 0.000 1.041 76 V CA 1.972 64.201 62.300 -0.118 0.000 1.025 76 V CB -0.920 30.724 31.823 -0.298 0.000 0.656 76 V HN 0.763 nan 8.190 nan 0.000 0.451 77 S N -0.440 115.221 115.700 -0.066 0.000 2.382 77 S HA -0.325 4.143 4.470 -0.004 0.000 0.228 77 S C 2.017 176.635 174.600 0.031 0.000 1.027 77 S CA 1.777 59.968 58.200 -0.015 0.000 0.991 77 S CB -0.894 62.295 63.200 -0.019 0.000 0.823 77 S HN 0.753 nan 8.310 nan 0.000 0.469 78 H N 1.023 120.077 119.070 -0.027 0.000 2.319 78 H HA -0.122 4.431 4.556 -0.004 0.000 0.299 78 H C 1.988 177.336 175.328 0.033 0.000 1.092 78 H CA 2.012 58.060 56.048 0.000 0.000 1.302 78 H CB -0.659 29.099 29.762 -0.005 0.000 1.373 78 H HN 0.512 nan 8.280 nan 0.000 0.497 79 C N 0.786 120.108 119.300 0.037 0.000 2.411 79 C HA -0.131 4.327 4.460 -0.004 0.000 0.279 79 C C 3.018 178.059 174.990 0.084 0.000 1.288 79 C CA 1.701 60.734 59.018 0.026 0.000 1.764 79 C CB -1.289 26.453 27.740 0.002 0.000 1.974 79 C HN 0.828 nan 8.230 nan 0.000 0.498 80 T N -1.573 113.016 114.554 0.059 0.000 3.035 80 T HA -0.123 4.225 4.350 -0.004 0.000 0.268 80 T C 1.345 176.071 174.700 0.042 0.000 1.109 80 T CA 1.339 63.503 62.100 0.107 0.000 1.119 80 T CB -0.276 68.646 68.868 0.091 0.000 0.900 80 T HN 0.709 nan 8.240 nan 0.000 0.503 81 Q N -0.108 119.657 119.800 -0.059 0.000 2.316 81 Q HA 0.418 4.756 4.340 -0.004 0.000 0.235 81 Q C 0.575 176.464 176.000 -0.184 0.000 0.863 81 Q CA -0.126 55.608 55.803 -0.115 0.000 0.939 81 Q CB 0.975 29.646 28.738 -0.112 0.000 1.108 81 Q HN 0.423 nan 8.270 nan 0.000 0.522 82 S N -0.689 114.863 115.700 -0.248 0.000 2.579 82 S HA 0.335 4.803 4.470 -0.004 0.000 0.272 82 S C -0.019 174.526 174.600 -0.093 0.000 1.141 82 S CA -0.680 57.377 58.200 -0.238 0.000 0.843 82 S CB 1.835 64.773 63.200 -0.436 0.000 1.122 82 S HN 0.066 nan 8.310 nan 0.000 0.468 83 V N 1.517 121.416 119.914 -0.025 0.000 3.621 83 V HA 0.537 4.655 4.120 -0.004 0.000 0.285 83 V C 0.071 176.224 176.094 0.097 0.000 1.346 83 V CA 0.132 62.484 62.300 0.088 0.000 1.104 83 V CB -0.770 31.106 31.823 0.089 0.000 0.913 83 V HN 0.565 nan 8.190 nan 0.000 0.432 84 L N 1.486 122.783 121.223 0.123 0.000 2.360 84 L HA 0.568 4.906 4.340 -0.004 0.000 0.271 84 L C -2.243 174.699 176.870 0.119 0.000 1.057 84 L CA -2.129 52.803 54.840 0.154 0.000 0.803 84 L CB 1.482 43.691 42.059 0.249 0.000 1.207 84 L HN 0.005 nan 8.230 nan 0.000 0.445 85 P HA 0.100 nan 4.420 nan 0.000 0.269 85 P C -0.846 176.366 177.300 -0.148 0.000 1.215 85 P CA 0.115 63.080 63.100 -0.225 0.000 0.780 85 P CB 0.852 32.313 31.700 -0.398 0.000 0.898 86 I N 2.377 122.773 120.570 -0.291 0.000 2.382 86 I HA 0.359 4.527 4.170 -0.004 0.000 0.286 86 I C -0.896 175.112 176.117 -0.181 0.000 1.002 86 I CA -1.091 60.025 61.300 -0.306 0.000 1.135 86 I CB 0.389 38.027 38.000 -0.604 0.000 1.288 86 I HN 0.045 nan 8.210 nan 0.000 0.448 87 F N 6.585 126.517 119.950 -0.029 0.000 2.399 87 F HA 0.276 4.802 4.527 -0.003 0.000 0.342 87 F C -0.274 175.642 175.800 0.194 0.000 1.106 87 F CA 0.027 58.040 58.000 0.021 0.000 1.196 87 F CB 0.621 39.629 39.000 0.014 0.000 1.163 87 F HN 0.373 nan 8.300 nan 0.000 0.547 88 W N 4.061 125.474 121.300 0.189 0.000 2.345 88 W HA 0.399 5.055 4.660 -0.006 0.000 0.308 88 W C -0.115 176.534 176.519 0.216 0.000 1.273 88 W CA -1.070 56.379 57.345 0.172 0.000 1.243 88 W CB -0.391 29.212 29.460 0.238 0.000 1.260 88 W HN 0.515 nan 8.180 nan 0.000 0.509 89 E N 2.676 123.080 120.200 0.340 0.000 2.396 89 E HA 0.245 4.593 4.350 -0.004 0.000 0.280 89 E C -2.579 174.069 176.600 0.079 0.000 1.065 89 E CA -1.792 54.749 56.400 0.235 0.000 0.831 89 E CB 1.646 31.450 29.700 0.174 0.000 1.272 89 E HN -0.133 nan 8.360 nan 0.000 0.443 90 P HA -0.272 nan 4.420 nan 0.000 0.217 90 P C 1.558 178.785 177.300 -0.121 0.000 1.151 90 P CA 2.554 65.522 63.100 -0.220 0.000 0.849 90 P CB -0.015 31.594 31.700 -0.151 0.000 0.787 91 S N -0.275 115.384 115.700 -0.068 0.000 2.442 91 S HA -0.157 4.311 4.470 -0.004 0.000 0.236 91 S C 1.872 176.399 174.600 -0.122 0.000 1.007 91 S CA 1.162 59.326 58.200 -0.060 0.000 0.965 91 S CB -1.633 61.553 63.200 -0.023 0.000 0.773 91 S HN 0.373 nan 8.310 nan 0.000 0.504 92 I N -2.545 117.879 120.570 -0.243 0.000 3.111 92 I HA 0.205 4.373 4.170 -0.004 0.000 0.272 92 I C -0.164 175.668 176.117 -0.474 0.000 1.268 92 I CA 0.004 61.082 61.300 -0.370 0.000 1.467 92 I CB -0.452 37.278 38.000 -0.450 0.000 1.087 92 I HN 0.085 nan 8.210 nan 0.000 0.467 93 Y N 2.586 122.747 120.300 -0.232 0.000 2.594 93 Y HA 0.339 4.887 4.550 -0.005 0.000 0.342 93 Y C 1.180 176.836 175.900 -0.407 0.000 1.010 93 Y CA -0.516 57.380 58.100 -0.341 0.000 1.270 93 Y CB 0.586 38.742 38.460 -0.508 0.000 1.125 93 Y HN 0.106 nan 8.280 nan 0.000 0.513 94 Q N 0.818 120.587 119.800 -0.052 0.000 2.387 94 Q HA 0.030 4.368 4.340 -0.004 0.000 0.212 94 Q C 1.030 177.152 176.000 0.202 0.000 0.925 94 Q CA 0.665 56.518 55.803 0.084 0.000 0.901 94 Q CB 0.162 28.924 28.738 0.040 0.000 1.020 94 Q HN 0.706 nan 8.270 nan 0.000 0.545 95 T N -1.492 113.150 114.554 0.148 0.000 2.828 95 T HA 0.272 4.620 4.350 -0.004 0.000 0.290 95 T C 1.155 176.022 174.700 0.278 0.000 1.019 95 T CA -0.479 61.720 62.100 0.164 0.000 1.031 95 T CB 1.311 70.233 68.868 0.091 0.000 1.001 95 T HN 0.038 nan 8.240 nan 0.000 0.531 96 R N 0.604 121.212 120.500 0.180 0.000 2.083 96 R HA -0.086 4.252 4.340 -0.004 0.000 0.237 96 R C 2.619 179.023 176.300 0.174 0.000 1.137 96 R CA 1.757 57.952 56.100 0.158 0.000 0.951 96 R CB -0.297 30.048 30.300 0.076 0.000 0.851 96 R HN 0.680 nan 8.270 nan 0.000 0.434 97 K N 0.607 121.084 120.400 0.129 0.000 2.097 97 K HA -0.196 4.122 4.320 -0.004 0.000 0.206 97 K C 2.200 178.874 176.600 0.124 0.000 1.049 97 K CA 1.451 57.805 56.287 0.112 0.000 0.933 97 K CB -0.053 32.492 32.500 0.074 0.000 0.717 97 K HN 0.294 nan 8.250 nan 0.000 0.442 98 Q N -0.463 119.416 119.800 0.133 0.000 2.167 98 Q HA -0.151 4.187 4.340 -0.004 0.000 0.202 98 Q C 1.805 177.901 176.000 0.161 0.000 0.970 98 Q CA 1.347 57.248 55.803 0.163 0.000 0.855 98 Q CB -0.098 28.723 28.738 0.139 0.000 0.911 98 Q HN 0.473 nan 8.270 nan 0.000 0.438 99 H N 0.176 119.334 119.070 0.146 0.000 2.357 99 H HA -0.106 4.448 4.556 -0.003 0.000 0.301 99 H C 1.931 177.313 175.328 0.090 0.000 1.082 99 H CA 1.517 57.636 56.048 0.119 0.000 1.342 99 H CB 0.135 29.952 29.762 0.091 0.000 1.389 99 H HN 0.279 nan 8.280 nan 0.000 0.511 100 E N 0.003 120.316 120.200 0.188 0.000 2.077 100 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 100 E C 1.815 178.423 176.600 0.015 0.000 0.989 100 E CA 0.977 57.440 56.400 0.104 0.000 0.800 100 E CB -0.165 29.608 29.700 0.123 0.000 0.746 100 E HN 0.437 nan 8.360 nan 0.000 0.452 101 F N 0.633 120.476 119.950 -0.179 0.000 2.095 101 F HA -0.219 4.306 4.527 -0.005 0.000 0.298 101 F C 1.933 177.542 175.800 -0.319 0.000 1.104 101 F CA 1.730 59.491 58.000 -0.398 0.000 1.232 101 F CB -0.611 38.100 39.000 -0.482 0.000 0.987 101 F HN 0.151 nan 8.300 nan 0.000 0.475 102 F N 1.504 121.082 119.950 -0.619 0.000 2.126 102 F HA -0.198 4.327 4.527 -0.004 0.000 0.299 102 F C 2.516 177.938 175.800 -0.630 0.000 1.096 102 F CA 2.177 59.602 58.000 -0.958 0.000 1.255 102 F CB -0.822 37.482 39.000 -1.160 0.000 0.997 102 F HN 0.098 nan 8.300 nan 0.000 0.479 103 E N 0.816 120.700 120.200 -0.527 0.000 2.085 103 E HA -0.232 4.116 4.350 -0.004 0.000 0.194 103 E C 2.068 178.368 176.600 -0.500 0.000 0.994 103 E CA 1.848 57.944 56.400 -0.508 0.000 0.801 103 E CB -0.256 29.329 29.700 -0.192 0.000 0.743 103 E HN 0.658 nan 8.360 nan 0.000 0.453 104 E N -0.074 119.886 120.200 -0.401 0.000 2.072 104 E HA -0.104 4.244 4.350 -0.004 0.000 0.190 104 E C 2.053 178.243 176.600 -0.682 0.000 0.982 104 E CA 0.802 57.033 56.400 -0.281 0.000 0.803 104 E CB -0.107 29.667 29.700 0.124 0.000 0.755 104 E HN 0.264 nan 8.360 nan 0.000 0.453 105 A N 1.109 123.308 122.820 -1.034 0.000 1.933 105 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 105 A C 2.346 179.318 177.584 -1.020 0.000 1.175 105 A CA 1.542 52.757 52.037 -1.370 0.000 0.628 105 A CB -0.399 17.870 19.000 -1.219 0.000 0.814 105 A HN 0.093 nan 8.150 nan 0.000 0.444 106 S N -0.215 114.931 115.700 -0.923 0.000 2.368 106 S HA -0.024 4.444 4.470 -0.004 0.000 0.225 106 S C 2.273 176.542 174.600 -0.552 0.000 1.030 106 S CA 1.107 58.854 58.200 -0.755 0.000 0.999 106 S CB -0.417 62.216 63.200 -0.945 0.000 0.844 106 S HN 0.796 nan 8.310 nan 0.000 0.459 107 A N 1.177 123.693 122.820 -0.506 0.000 2.019 107 A HA 0.187 4.505 4.320 -0.004 0.000 0.219 107 A C 2.108 179.485 177.584 -0.345 0.000 1.164 107 A CA 1.453 53.284 52.037 -0.342 0.000 0.644 107 A CB -0.681 18.173 19.000 -0.243 0.000 0.805 107 A HN 0.501 nan 8.150 nan 0.000 0.449 108 A N -1.775 120.727 122.820 -0.530 0.000 2.235 108 A HA 0.405 4.723 4.320 -0.004 0.000 0.208 108 A C 1.747 179.047 177.584 -0.473 0.000 1.172 108 A CA 1.182 52.890 52.037 -0.549 0.000 0.786 108 A CB -0.928 17.440 19.000 -1.054 0.000 0.804 108 A HN 1.847 nan 8.150 nan 0.000 0.479 109 G N -1.444 107.106 108.800 -0.417 0.000 2.141 109 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.242 109 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.242 109 G C 0.115 174.850 174.900 -0.275 0.000 0.982 109 G CA 0.224 45.148 45.100 -0.293 0.000 0.662 109 G HN 0.499 nan 8.290 nan 0.000 0.527 110 L N 1.685 122.669 121.223 -0.400 0.000 2.556 110 L HA 0.429 4.767 4.340 -0.004 0.000 0.245 110 L C 1.697 178.524 176.870 -0.071 0.000 1.174 110 L CA -0.332 54.376 54.840 -0.220 0.000 1.117 110 L CB 0.721 42.465 42.059 -0.525 0.000 1.409 110 L HN 0.236 nan 8.230 nan 0.000 0.411 111 V N -2.112 117.801 119.914 -0.002 0.000 2.911 111 V HA 0.198 4.316 4.120 -0.004 0.000 0.237 111 V C 0.437 176.633 176.094 0.171 0.000 1.156 111 V CA 0.074 62.337 62.300 -0.062 0.000 1.180 111 V CB -0.395 31.149 31.823 -0.465 0.000 0.932 111 V HN 0.272 nan 8.190 nan 0.000 0.483 112 Y N 1.528 122.028 120.300 0.332 0.000 2.331 112 Y HA 0.836 5.383 4.550 -0.005 0.000 0.338 112 Y C 0.670 176.600 175.900 0.051 0.000 0.992 112 Y CA 0.009 58.252 58.100 0.238 0.000 1.121 112 Y CB 1.664 40.217 38.460 0.155 0.000 1.184 112 Y HN 0.498 nan 8.280 nan 0.000 0.469 113 G N 2.208 110.954 108.800 -0.090 0.000 2.323 113 G HA2 0.486 4.443 3.960 -0.004 0.000 0.291 113 G HA3 0.486 4.443 3.960 -0.004 0.000 0.291 113 G C -2.090 172.045 174.900 -1.275 0.000 1.278 113 G CA -0.750 43.803 45.100 -0.912 0.000 0.860 113 G HN 0.822 nan 8.290 nan 0.000 0.504 114 L N -3.238 117.056 121.223 -1.548 0.000 2.671 114 L HA 0.950 5.288 4.340 -0.004 0.000 0.259 114 L C -1.133 175.387 176.870 -0.585 0.000 1.021 114 L CA -0.954 53.226 54.840 -1.100 0.000 0.871 114 L CB 1.885 43.256 42.059 -1.147 0.000 1.472 114 L HN 0.603 nan 8.230 nan 0.000 0.410 115 T N 2.653 117.076 114.554 -0.219 0.000 2.841 115 T HA 0.606 4.954 4.350 -0.004 0.000 0.285 115 T C -0.456 174.146 174.700 -0.162 0.000 0.991 115 T CA -0.458 61.624 62.100 -0.030 0.000 0.966 115 T CB 1.446 70.450 68.868 0.228 0.000 0.962 115 T HN 0.444 nan 8.240 nan 0.000 0.438 116 M N 4.464 123.947 119.600 -0.196 0.000 2.080 116 M HA 0.350 4.828 4.480 -0.004 0.000 0.350 116 M C -2.545 173.676 176.300 -0.132 0.000 1.173 116 M CA -3.378 51.782 55.300 -0.234 0.000 1.052 116 M CB 0.479 32.898 32.600 -0.302 0.000 1.577 116 M HN 0.157 nan 8.290 nan 0.000 0.455 117 P HA 0.262 nan 4.420 nan 0.000 0.269 117 P C -0.856 176.367 177.300 -0.128 0.000 1.209 117 P CA -0.074 62.986 63.100 -0.068 0.000 0.776 117 P CB 0.527 32.270 31.700 0.071 0.000 0.876 118 L N 3.489 124.538 121.223 -0.290 0.000 2.362 118 L HA 0.472 4.809 4.340 -0.004 0.000 0.275 118 L C -0.267 176.303 176.870 -0.499 0.000 0.998 118 L CA -0.526 54.169 54.840 -0.241 0.000 0.820 118 L CB 1.385 43.335 42.059 -0.181 0.000 1.270 118 L HN 0.478 nan 8.230 nan 0.000 0.415 119 H N 1.425 120.503 119.070 0.014 0.000 3.078 119 H HA 0.486 5.041 4.556 -0.002 0.000 0.319 119 H C 0.204 175.552 175.328 0.033 0.000 0.995 119 H CA -0.357 55.702 56.048 0.018 0.000 1.417 119 H CB 1.877 31.643 29.762 0.008 0.000 1.598 119 H HN 0.735 nan 8.280 nan 0.000 0.515 120 G N 0.590 109.458 108.800 0.113 0.000 2.522 120 G HA2 0.440 4.398 3.960 -0.004 0.000 0.304 120 G HA3 0.440 4.398 3.960 -0.004 0.000 0.304 120 G C 0.853 175.804 174.900 0.085 0.000 1.210 120 G CA -0.245 44.914 45.100 0.099 0.000 0.960 120 G HN 0.689 nan 8.290 nan 0.000 0.497 121 A N -0.426 122.437 122.820 0.071 0.000 2.067 121 A HA 0.034 4.352 4.320 -0.004 0.000 0.219 121 A C 2.015 179.625 177.584 0.043 0.000 1.158 121 A CA 0.771 52.840 52.037 0.052 0.000 0.661 121 A CB -0.106 18.921 19.000 0.046 0.000 0.801 121 A HN 0.532 nan 8.150 nan 0.000 0.452 122 R N -1.376 119.153 120.500 0.047 0.000 2.515 122 R HA 0.281 4.619 4.340 -0.004 0.000 0.294 122 R C 0.981 177.288 176.300 0.013 0.000 1.021 122 R CA 0.430 56.546 56.100 0.027 0.000 1.081 122 R CB 0.058 30.374 30.300 0.028 0.000 1.263 122 R HN 0.586 nan 8.270 nan 0.000 0.557 123 G N 1.487 110.306 108.800 0.032 0.000 2.159 123 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.256 123 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.256 123 G C -0.227 174.688 174.900 0.025 0.000 0.977 123 G CA -0.100 45.017 45.100 0.029 0.000 0.652 123 G HN 0.364 nan 8.290 nan 0.000 0.531 124 E N -0.613 119.609 120.200 0.036 0.000 2.442 124 E HA 0.486 4.834 4.350 -0.004 0.000 0.262 124 E C 0.241 176.853 176.600 0.020 0.000 1.004 124 E CA -0.073 56.354 56.400 0.045 0.000 0.928 124 E CB 1.067 30.856 29.700 0.147 0.000 0.937 124 E HN 0.511 nan 8.360 nan 0.000 0.446 125 L N 1.885 123.103 121.223 -0.008 0.000 2.362 125 L HA 0.784 5.122 4.340 -0.004 0.000 0.275 125 L C -0.106 176.702 176.870 -0.103 0.000 0.998 125 L CA 0.088 54.873 54.840 -0.092 0.000 0.820 125 L CB 1.526 43.582 42.059 -0.006 0.000 1.270 125 L HN 0.520 nan 8.230 nan 0.000 0.415 126 G N 2.803 111.465 108.800 -0.232 0.000 2.682 126 G HA2 0.857 4.815 3.960 -0.004 0.000 0.303 126 G HA3 0.857 4.815 3.960 -0.004 0.000 0.303 126 G C -2.100 172.651 174.900 -0.248 0.000 1.341 126 G CA -0.257 44.706 45.100 -0.229 0.000 0.784 126 G HN 1.008 nan 8.290 nan 0.000 0.497 127 A N -0.850 121.807 122.820 -0.272 0.000 2.488 127 A HA 0.686 5.004 4.320 -0.004 0.000 0.298 127 A C -1.841 175.618 177.584 -0.208 0.000 1.044 127 A CA -0.502 51.424 52.037 -0.185 0.000 0.693 127 A CB 1.918 20.860 19.000 -0.097 0.000 1.272 127 A HN 1.581 nan 8.150 nan 0.000 0.402 128 L N 2.086 123.241 121.223 -0.113 0.000 2.295 128 L HA 0.664 5.002 4.340 -0.004 0.000 0.281 128 L C -0.380 176.455 176.870 -0.058 0.000 1.018 128 L CA 0.240 55.062 54.840 -0.031 0.000 0.841 128 L CB 1.265 43.353 42.059 0.047 0.000 1.218 128 L HN 0.523 nan 8.230 nan 0.000 0.424 129 S N 5.608 121.306 115.700 -0.003 0.000 2.525 129 S HA 0.798 5.266 4.470 -0.004 0.000 0.290 129 S C -0.642 173.958 174.600 -0.001 0.000 1.152 129 S CA -0.441 57.817 58.200 0.096 0.000 1.072 129 S CB 1.052 64.486 63.200 0.390 0.000 1.027 129 S HN 0.531 nan 8.310 nan 0.000 0.500 130 L N 2.143 123.233 121.223 -0.222 0.000 2.438 130 L HA 0.570 4.908 4.340 -0.004 0.000 0.270 130 L C -0.302 176.360 176.870 -0.346 0.000 0.972 130 L CA -0.397 54.185 54.840 -0.430 0.000 0.831 130 L CB 2.134 43.439 42.059 -1.256 0.000 1.273 130 L HN 0.554 nan 8.230 nan 0.000 0.405 131 S N 1.995 117.735 115.700 0.068 0.000 2.503 131 S HA 0.760 5.228 4.470 -0.004 0.000 0.301 131 S C -1.179 173.637 174.600 0.360 0.000 1.087 131 S CA -0.514 57.764 58.200 0.129 0.000 1.042 131 S CB 2.040 65.402 63.200 0.269 0.000 1.043 131 S HN 0.378 nan 8.310 nan 0.000 0.489 132 V N 4.125 124.234 119.914 0.325 0.000 2.628 132 V HA 0.580 4.698 4.120 -0.004 0.000 0.306 132 V C -0.692 175.573 176.094 0.285 0.000 1.045 132 V CA -0.659 61.795 62.300 0.257 0.000 0.905 132 V CB 1.864 33.785 31.823 0.164 0.000 0.997 132 V HN 1.013 nan 8.190 nan 0.000 0.436 133 E N 4.271 124.598 120.200 0.212 0.000 2.227 133 E HA 0.701 5.049 4.350 -0.004 0.000 0.282 133 E C -0.420 176.351 176.600 0.284 0.000 1.015 133 E CA -0.232 56.306 56.400 0.231 0.000 0.823 133 E CB 1.847 31.628 29.700 0.135 0.000 1.081 133 E HN 0.928 nan 8.360 nan 0.000 0.396 134 A N 2.401 125.403 122.820 0.303 0.000 2.612 134 A HA 0.282 4.600 4.320 -0.004 0.000 0.293 134 A C 0.072 177.746 177.584 0.150 0.000 1.075 134 A CA -0.675 51.474 52.037 0.187 0.000 0.680 134 A CB 1.203 20.153 19.000 -0.083 0.000 1.279 134 A HN 0.523 nan 8.150 nan 0.000 0.411 135 E N 0.380 120.610 120.200 0.050 0.000 2.285 135 E HA -0.000 4.348 4.350 -0.004 0.000 0.194 135 E C 0.140 176.765 176.600 0.041 0.000 0.997 135 E CA 1.456 57.889 56.400 0.054 0.000 0.845 135 E CB -0.077 29.639 29.700 0.026 0.000 0.782 135 E HN 0.712 nan 8.360 nan 0.000 0.491 136 N N -1.518 117.137 118.700 -0.074 0.000 3.106 136 N HA 0.086 4.824 4.740 -0.004 0.000 0.253 136 N C 0.293 175.560 175.510 -0.404 0.000 1.506 136 N CA -0.604 52.395 53.050 -0.085 0.000 0.876 136 N CB 0.882 39.343 38.487 -0.043 0.000 1.452 136 N HN -0.265 nan 8.380 nan 0.000 0.542 137 R N 0.140 120.470 120.500 -0.284 0.000 2.081 137 R HA 0.194 4.532 4.340 -0.004 0.000 0.235 137 R C 1.644 177.758 176.300 -0.311 0.000 1.131 137 R CA 2.329 58.214 56.100 -0.359 0.000 0.960 137 R CB -1.211 29.081 30.300 -0.012 0.000 0.856 137 R HN 0.683 nan 8.270 nan 0.000 0.436 138 A N 0.634 123.322 122.820 -0.219 0.000 1.908 138 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 138 A C 2.201 179.599 177.584 -0.309 0.000 1.181 138 A CA 1.839 53.753 52.037 -0.206 0.000 0.627 138 A CB -0.739 18.173 19.000 -0.148 0.000 0.818 138 A HN 0.648 nan 8.150 nan 0.000 0.445 139 E N -0.317 119.639 120.200 -0.406 0.000 2.047 139 E HA -0.084 4.263 4.350 -0.004 0.000 0.191 139 E C 2.194 178.263 176.600 -0.886 0.000 0.987 139 E CA 0.946 56.954 56.400 -0.654 0.000 0.799 139 E CB -0.277 29.057 29.700 -0.609 0.000 0.752 139 E HN 0.521 nan 8.360 nan 0.000 0.449 140 A N 1.301 123.711 122.820 -0.683 0.000 1.917 140 A HA -0.278 4.040 4.320 -0.004 0.000 0.219 140 A C 1.855 179.289 177.584 -0.251 0.000 1.182 140 A CA 2.030 53.781 52.037 -0.478 0.000 0.633 140 A CB -0.971 17.586 19.000 -0.739 0.000 0.819 140 A HN 0.405 nan 8.150 nan 0.000 0.448 141 N N -0.967 117.583 118.700 -0.250 0.000 2.120 141 N HA -0.152 4.586 4.740 -0.004 0.000 0.188 141 N C 2.005 177.452 175.510 -0.105 0.000 1.024 141 N CA 1.117 54.088 53.050 -0.132 0.000 0.852 141 N CB -0.184 38.214 38.487 -0.148 0.000 1.003 141 N HN 0.463 nan 8.380 nan 0.000 0.424 142 R N 0.265 120.649 120.500 -0.194 0.000 2.091 142 R HA -0.101 4.237 4.340 -0.004 0.000 0.238 142 R C 1.757 178.083 176.300 0.044 0.000 1.136 142 R CA 1.152 57.182 56.100 -0.115 0.000 0.959 142 R CB -0.369 29.816 30.300 -0.193 0.000 0.856 142 R HN 0.206 nan 8.270 nan 0.000 0.437 143 F N 0.761 120.663 119.950 -0.080 0.000 2.102 143 F HA -0.117 4.410 4.527 0.000 0.000 0.298 143 F C 2.370 178.115 175.800 -0.090 0.000 1.105 143 F CA 1.097 59.030 58.000 -0.112 0.000 1.239 143 F CB -0.728 38.173 39.000 -0.166 0.000 0.991 143 F HN -0.030 nan 8.300 nan 0.000 0.474 144 M N -0.489 119.221 119.600 0.183 0.000 2.156 144 M HA -0.160 4.317 4.480 -0.004 0.000 0.264 144 M C 2.046 178.498 176.300 0.255 0.000 1.067 144 M CA 1.490 56.942 55.300 0.253 0.000 1.131 144 M CB -0.611 32.222 32.600 0.389 0.000 1.368 144 M HN 0.111 nan 8.290 nan 0.000 0.416 145 E N 0.446 120.749 120.200 0.172 0.000 2.110 145 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 145 E C 2.033 178.714 176.600 0.134 0.000 0.988 145 E CA 1.727 58.211 56.400 0.141 0.000 0.804 145 E CB -0.195 29.536 29.700 0.050 0.000 0.745 145 E HN 0.538 nan 8.360 nan 0.000 0.458 146 S N 0.487 116.255 115.700 0.113 0.000 2.469 146 S HA -0.095 4.373 4.470 -0.004 0.000 0.238 146 S C 1.914 176.573 174.600 0.099 0.000 0.998 146 S CA 1.107 59.362 58.200 0.092 0.000 0.957 146 S CB -0.097 63.152 63.200 0.082 0.000 0.764 146 S HN 0.221 nan 8.310 nan 0.000 0.514 147 V N -2.409 117.585 119.914 0.135 0.000 3.477 147 V HA 0.463 4.581 4.120 -0.004 0.000 0.297 147 V C 1.564 177.797 176.094 0.232 0.000 1.433 147 V CA -0.060 62.335 62.300 0.158 0.000 1.052 147 V CB -0.192 31.713 31.823 0.137 0.000 0.895 147 V HN 0.298 nan 8.190 nan 0.000 0.438 148 L N 1.888 123.266 121.223 0.258 0.000 2.042 148 L HA 0.087 4.425 4.340 -0.004 0.000 0.210 148 L C -0.170 176.912 176.870 0.353 0.000 1.076 148 L CA 2.671 57.710 54.840 0.332 0.000 0.749 148 L CB -1.389 40.900 42.059 0.383 0.000 0.893 148 L HN 0.282 nan 8.230 nan 0.000 0.432 149 P HA -0.072 nan 4.420 nan 0.000 0.218 149 P C 1.490 178.925 177.300 0.226 0.000 1.149 149 P CA 1.566 64.790 63.100 0.205 0.000 0.817 149 P CB -0.102 31.655 31.700 0.096 0.000 0.785 150 T N 0.465 115.139 114.554 0.200 0.000 2.812 150 T HA -0.095 4.253 4.350 -0.004 0.000 0.264 150 T C 1.625 176.456 174.700 0.218 0.000 1.042 150 T CA 1.330 63.542 62.100 0.186 0.000 1.140 150 T CB -0.905 68.049 68.868 0.144 0.000 0.870 150 T HN 0.113 nan 8.240 nan 0.000 0.445 151 L N -0.795 120.566 121.223 0.231 0.000 2.131 151 L HA 0.121 4.459 4.340 -0.004 0.000 0.210 151 L C 2.198 179.176 176.870 0.180 0.000 1.092 151 L CA 1.187 56.133 54.840 0.176 0.000 0.759 151 L CB -1.141 40.995 42.059 0.128 0.000 0.903 151 L HN 0.215 nan 8.230 nan 0.000 0.435 152 W N 0.927 122.268 121.300 0.069 0.000 2.363 152 W HA -0.107 4.551 4.660 -0.003 0.000 0.296 152 W C 2.334 178.878 176.519 0.041 0.000 1.212 152 W CA 1.832 59.207 57.345 0.049 0.000 1.260 152 W CB -0.164 29.327 29.460 0.052 0.000 1.131 152 W HN 0.293 nan 8.180 nan 0.000 0.530 153 M N -0.503 119.297 119.600 0.333 0.000 2.123 153 M HA -0.220 4.258 4.480 -0.004 0.000 0.263 153 M C 2.176 178.628 176.300 0.253 0.000 1.069 153 M CA 1.200 56.634 55.300 0.223 0.000 1.133 153 M CB -1.233 31.522 32.600 0.259 0.000 1.356 153 M HN -0.127 nan 8.290 nan 0.000 0.415 154 L N 1.876 123.269 121.223 0.284 0.000 2.013 154 L HA -0.246 4.092 4.340 -0.004 0.000 0.212 154 L C 2.358 179.358 176.870 0.217 0.000 1.073 154 L CA 2.222 57.225 54.840 0.272 0.000 0.753 154 L CB -0.689 41.465 42.059 0.158 0.000 0.890 154 L HN 0.288 nan 8.230 nan 0.000 0.432 155 K N -1.540 118.939 120.400 0.132 0.000 2.097 155 K HA -0.143 4.175 4.320 -0.004 0.000 0.206 155 K C 1.667 178.355 176.600 0.147 0.000 1.049 155 K CA 1.849 58.205 56.287 0.114 0.000 0.933 155 K CB -0.781 31.712 32.500 -0.012 0.000 0.717 155 K HN 0.304 nan 8.250 nan 0.000 0.442 156 D N -0.061 120.387 120.400 0.080 0.000 2.162 156 D HA -0.059 4.579 4.640 -0.004 0.000 0.203 156 D C 1.779 178.076 176.300 -0.005 0.000 0.967 156 D CA 0.972 54.977 54.000 0.008 0.000 0.840 156 D CB -0.257 40.489 40.800 -0.090 0.000 0.972 156 D HN 0.299 nan 8.370 nan 0.000 0.482 157 Y N 1.402 121.732 120.300 0.051 0.000 2.181 157 Y HA -0.175 4.374 4.550 -0.002 0.000 0.288 157 Y C 2.534 178.638 175.900 0.340 0.000 1.146 157 Y CA 1.111 59.252 58.100 0.070 0.000 1.164 157 Y CB -0.199 38.331 38.460 0.118 0.000 0.982 157 Y HN -0.070 nan 8.280 nan 0.000 0.515 158 A N -0.129 122.948 122.820 0.428 0.000 1.902 158 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 158 A C 2.123 180.034 177.584 0.546 0.000 1.181 158 A CA 1.596 53.873 52.037 0.401 0.000 0.623 158 A CB -1.004 18.145 19.000 0.250 0.000 0.818 158 A HN 0.447 nan 8.150 nan 0.000 0.443 159 L N -0.388 121.142 121.223 0.513 0.000 2.017 159 L HA -0.193 4.145 4.340 -0.004 0.000 0.208 159 L C 2.437 179.507 176.870 0.333 0.000 1.073 159 L CA 2.852 57.966 54.840 0.457 0.000 0.745 159 L CB -0.873 41.343 42.059 0.261 0.000 0.894 159 L HN 0.458 nan 8.230 nan 0.000 0.432 160 Q N -0.868 119.113 119.800 0.302 0.000 2.084 160 Q HA -0.184 4.154 4.340 -0.004 0.000 0.202 160 Q C 2.507 178.721 176.000 0.355 0.000 0.978 160 Q CA 2.160 58.133 55.803 0.283 0.000 0.844 160 Q CB -0.459 28.406 28.738 0.212 0.000 0.898 160 Q HN 0.621 nan 8.270 nan 0.000 0.426 161 S N -1.293 114.721 115.700 0.524 0.000 2.371 161 S HA -0.013 4.455 4.470 -0.004 0.000 0.224 161 S C 1.874 176.462 174.600 -0.021 0.000 1.029 161 S CA 1.143 59.536 58.200 0.321 0.000 0.978 161 S CB -0.691 62.778 63.200 0.448 0.000 0.833 161 S HN 0.606 nan 8.310 nan 0.000 0.466 162 G N 0.659 109.439 108.800 -0.034 0.000 2.408 162 G HA2 0.037 3.995 3.960 -0.004 0.000 0.217 162 G HA3 0.037 3.995 3.960 -0.004 0.000 0.217 162 G C 1.646 176.218 174.900 -0.548 0.000 1.150 162 G CA 0.829 45.532 45.100 -0.662 0.000 0.776 162 G HN 0.663 nan 8.290 nan 0.000 0.542 163 A N 0.932 123.642 122.820 -0.183 0.000 1.902 163 A HA 0.148 4.466 4.320 -0.004 0.000 0.217 163 A C 2.674 180.103 177.584 -0.259 0.000 1.181 163 A CA 2.093 54.019 52.037 -0.185 0.000 0.623 163 A CB -0.990 18.059 19.000 0.082 0.000 0.818 163 A HN 0.481 nan 8.150 nan 0.000 0.443 164 G N -0.175 108.512 108.800 -0.188 0.000 2.404 164 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.215 164 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.215 164 G C 1.500 176.214 174.900 -0.310 0.000 1.174 164 G CA 1.155 46.156 45.100 -0.165 0.000 0.780 164 G HN 0.540 nan 8.290 nan 0.000 0.537 165 L N 1.358 122.290 121.223 -0.486 0.000 2.042 165 L HA 0.123 4.461 4.340 -0.004 0.000 0.210 165 L C 2.963 179.423 176.870 -0.682 0.000 1.076 165 L CA 2.352 56.848 54.840 -0.575 0.000 0.749 165 L CB -0.626 40.934 42.059 -0.832 0.000 0.893 165 L HN 0.221 nan 8.230 nan 0.000 0.432 166 A N -1.442 120.691 122.820 -1.145 0.000 1.897 166 A HA -0.060 4.258 4.320 -0.004 0.000 0.215 166 A C 1.897 178.980 177.584 -0.835 0.000 1.181 166 A CA 1.921 53.029 52.037 -1.547 0.000 0.620 166 A CB -0.675 16.692 19.000 -2.721 0.000 0.821 166 A HN 0.548 nan 8.150 nan 0.000 0.443 167 F N -0.933 118.851 119.950 -0.277 0.000 2.789 167 F HA 0.261 4.789 4.527 0.002 0.000 0.320 167 F C 0.410 176.159 175.800 -0.086 0.000 1.079 167 F CA -0.453 57.460 58.000 -0.145 0.000 1.205 167 F CB 0.611 39.538 39.000 -0.122 0.000 1.046 167 F HN 0.050 nan 8.300 nan 0.000 0.586 168 E N 0.372 120.591 120.200 0.032 0.000 2.191 168 E HA 0.143 4.491 4.350 -0.004 0.000 0.274 168 E C -0.392 176.226 176.600 0.031 0.000 0.948 168 E CA -0.625 55.804 56.400 0.048 0.000 0.802 168 E CB 1.556 31.272 29.700 0.027 0.000 1.137 168 E HN 0.124 nan 8.360 nan 0.000 0.397 169 H N 0.000 119.066 119.070 -0.006 0.000 2.539 169 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 169 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 169 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 169 H HN 0.000 nan 8.280 nan 0.000 0.496