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 2b3u_1_B DATA FIRST_RESID 4 DATA SEQUENCE FVIRPATAAD CSDILRLIKE LARYEYXEEQ VILTEKDLLE DGFXXXPFYH DATA SEQUENCE CLVAEVPKEH WTPEGHSIVG FAXYYFTYDP WIGKLLYLED FFVXSDYRGF DATA SEQUENCE GIGSEILKNL SQVAXRCRCS SXHFLVAEWN EPSINFYKRR GASDLSSEEG DATA SEQUENCE WRLFKIDKEY LLKXATE 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.817 175.800 0.029 0.000 0.967 4 F CA 0.000 58.013 58.000 0.021 0.000 1.383 4 F CB 0.000 39.042 39.000 0.069 0.000 1.145 5 V N -0.048 120.068 119.914 0.337 0.000 2.841 5 V HA 0.815 4.932 4.120 -0.004 0.000 0.310 5 V C -1.224 175.034 176.094 0.275 0.000 1.090 5 V CA -0.815 61.624 62.300 0.233 0.000 0.930 5 V CB 1.874 33.764 31.823 0.111 0.000 1.014 5 V HN 0.808 nan 8.190 nan 0.000 0.425 6 I N 4.445 125.157 120.570 0.237 0.000 2.359 6 I HA 0.755 4.922 4.170 -0.004 0.000 0.294 6 I C 0.235 176.442 176.117 0.150 0.000 0.987 6 I CA -0.212 61.204 61.300 0.193 0.000 1.225 6 I CB 1.431 39.540 38.000 0.183 0.000 1.366 6 I HN 1.078 nan 8.210 nan 0.000 0.466 7 R N 4.979 125.568 120.500 0.148 0.000 2.734 7 R HA 0.706 5.044 4.340 -0.004 0.000 0.271 7 R C -3.227 173.172 176.300 0.164 0.000 1.021 7 R CA -1.779 54.405 56.100 0.140 0.000 0.893 7 R CB 1.049 31.423 30.300 0.123 0.000 1.244 7 R HN 0.129 nan 8.270 nan 0.000 0.464 8 P HA 0.061 nan 4.420 nan 0.000 0.269 8 P C -0.672 176.753 177.300 0.209 0.000 1.215 8 P CA 0.048 63.271 63.100 0.204 0.000 0.780 8 P CB 0.708 32.527 31.700 0.197 0.000 0.898 9 A N 2.190 125.155 122.820 0.241 0.000 2.272 9 A HA 0.639 4.957 4.320 -0.004 0.000 0.275 9 A C 0.181 177.989 177.584 0.373 0.000 1.096 9 A CA 0.263 52.461 52.037 0.270 0.000 0.822 9 A CB 0.131 19.304 19.000 0.288 0.000 1.088 9 A HN 0.494 nan 8.150 nan 0.000 0.495 10 T N -1.024 113.713 114.554 0.304 0.000 2.883 10 T HA 0.521 4.868 4.350 -0.004 0.000 0.296 10 T C 1.311 175.932 174.700 -0.132 0.000 1.117 10 T CA 0.215 62.383 62.100 0.113 0.000 1.006 10 T CB 1.643 70.523 68.868 0.020 0.000 1.191 10 T HN 1.117 nan 8.240 nan 0.000 0.508 11 A N 0.971 123.381 122.820 -0.683 0.000 1.948 11 A HA -0.004 4.314 4.320 -0.004 0.000 0.220 11 A C 2.353 179.832 177.584 -0.175 0.000 1.177 11 A CA 2.369 54.092 52.037 -0.523 0.000 0.636 11 A CB -1.093 17.580 19.000 -0.544 0.000 0.815 11 A HN 0.969 nan 8.150 nan 0.000 0.449 12 A N -0.552 122.190 122.820 -0.129 0.000 2.125 12 A HA -0.135 4.183 4.320 -0.004 0.000 0.219 12 A C 1.533 179.097 177.584 -0.032 0.000 1.156 12 A CA 1.651 53.651 52.037 -0.063 0.000 0.671 12 A CB -0.359 18.615 19.000 -0.043 0.000 0.794 12 A HN 0.525 nan 8.150 nan 0.000 0.459 13 D N -1.190 119.209 120.400 -0.002 0.000 2.346 13 D HA -0.011 4.627 4.640 -0.004 0.000 0.206 13 D C 1.699 178.007 176.300 0.014 0.000 1.001 13 D CA 0.428 54.438 54.000 0.017 0.000 0.871 13 D CB -0.438 40.407 40.800 0.075 0.000 0.943 13 D HN 0.399 nan 8.370 nan 0.000 0.518 14 C N 0.864 120.192 119.300 0.046 0.000 2.392 14 C HA -0.183 4.275 4.460 -0.004 0.000 0.276 14 C C 2.982 177.958 174.990 -0.023 0.000 1.212 14 C CA 1.107 60.156 59.018 0.052 0.000 1.791 14 C CB -0.878 26.910 27.740 0.079 0.000 2.063 14 C HN 0.309 nan 8.230 nan 0.000 0.481 15 S N 0.532 116.208 115.700 -0.040 0.000 2.348 15 S HA -0.175 4.292 4.470 -0.004 0.000 0.221 15 S C 1.260 175.790 174.600 -0.117 0.000 1.033 15 S CA 2.015 60.176 58.200 -0.065 0.000 1.010 15 S CB -0.457 62.714 63.200 -0.047 0.000 0.891 15 S HN 0.683 nan 8.310 nan 0.000 0.442 16 D N 1.261 121.582 120.400 -0.131 0.000 2.117 16 D HA -0.038 4.600 4.640 -0.004 0.000 0.197 16 D C 1.759 177.909 176.300 -0.250 0.000 0.987 16 D CA 0.875 54.755 54.000 -0.200 0.000 0.829 16 D CB -0.239 40.459 40.800 -0.169 0.000 0.961 16 D HN 0.321 nan 8.370 nan 0.000 0.460 17 I N 0.169 120.593 120.570 -0.244 0.000 2.163 17 I HA -0.228 3.939 4.170 -0.004 0.000 0.243 17 I C 2.183 178.015 176.117 -0.475 0.000 1.085 17 I CA 0.571 61.607 61.300 -0.440 0.000 1.347 17 I CB -0.157 37.674 38.000 -0.281 0.000 1.044 17 I HN 0.065 nan 8.210 nan 0.000 0.408 18 L N 1.072 122.128 121.223 -0.278 0.000 2.042 18 L HA -0.228 4.109 4.340 -0.004 0.000 0.210 18 L C 2.675 179.405 176.870 -0.234 0.000 1.076 18 L CA 1.797 56.501 54.840 -0.227 0.000 0.749 18 L CB -0.649 41.329 42.059 -0.136 0.000 0.893 18 L HN 0.117 nan 8.230 nan 0.000 0.432 19 R N -0.737 119.626 120.500 -0.228 0.000 2.091 19 R HA -0.166 4.172 4.340 -0.004 0.000 0.238 19 R C 2.246 178.407 176.300 -0.231 0.000 1.136 19 R CA 1.943 57.916 56.100 -0.211 0.000 0.959 19 R CB -0.369 29.785 30.300 -0.243 0.000 0.856 19 R HN 0.454 nan 8.270 nan 0.000 0.437 20 L N 0.292 121.346 121.223 -0.281 0.000 2.109 20 L HA -0.116 4.222 4.340 -0.004 0.000 0.207 20 L C 2.470 179.163 176.870 -0.295 0.000 1.086 20 L CA 0.905 55.614 54.840 -0.219 0.000 0.760 20 L CB -0.298 41.706 42.059 -0.092 0.000 0.910 20 L HN 0.244 nan 8.230 nan 0.000 0.437 21 I N 0.080 120.422 120.570 -0.380 0.000 2.208 21 I HA -0.339 3.829 4.170 -0.004 0.000 0.245 21 I C 2.457 178.465 176.117 -0.181 0.000 1.097 21 I CA 1.585 62.761 61.300 -0.206 0.000 1.363 21 I CB -0.220 37.647 38.000 -0.221 0.000 1.051 21 I HN 0.251 nan 8.210 nan 0.000 0.413 22 K N 0.195 120.478 120.400 -0.194 0.000 2.148 22 K HA -0.142 4.175 4.320 -0.004 0.000 0.204 22 K C 1.984 178.464 176.600 -0.199 0.000 1.050 22 K CA 0.949 57.143 56.287 -0.156 0.000 0.942 22 K CB -0.067 32.361 32.500 -0.121 0.000 0.724 22 K HN 0.351 nan 8.250 nan 0.000 0.446 23 E N 0.824 120.845 120.200 -0.299 0.000 2.051 23 E HA -0.196 4.152 4.350 -0.004 0.000 0.192 23 E C 2.029 178.296 176.600 -0.555 0.000 0.991 23 E CA 0.932 57.106 56.400 -0.377 0.000 0.799 23 E CB -0.062 29.369 29.700 -0.448 0.000 0.748 23 E HN 0.104 nan 8.360 nan 0.000 0.449 24 L N 1.118 121.820 121.223 -0.869 0.000 2.046 24 L HA -0.125 4.213 4.340 -0.004 0.000 0.208 24 L C 2.228 179.008 176.870 -0.151 0.000 1.077 24 L CA 2.130 56.600 54.840 -0.617 0.000 0.747 24 L CB -0.746 41.053 42.059 -0.432 0.000 0.896 24 L HN 0.018 nan 8.230 nan 0.000 0.432 25 A N -0.296 122.446 122.820 -0.130 0.000 1.892 25 A HA -0.301 4.017 4.320 -0.004 0.000 0.218 25 A C 2.570 180.124 177.584 -0.049 0.000 1.188 25 A CA 2.095 54.104 52.037 -0.047 0.000 0.631 25 A CB -0.754 18.218 19.000 -0.048 0.000 0.822 25 A HN 0.530 nan 8.150 nan 0.000 0.447 26 R N -2.266 118.186 120.500 -0.080 0.000 2.105 26 R HA -0.191 4.147 4.340 -0.004 0.000 0.239 26 R C 2.039 178.249 176.300 -0.151 0.000 1.135 26 R CA 1.813 57.860 56.100 -0.088 0.000 0.967 26 R CB -0.411 29.848 30.300 -0.068 0.000 0.861 26 R HN 0.666 nan 8.270 nan 0.000 0.442 27 Y N 1.141 121.324 120.300 -0.195 0.000 2.352 27 Y HA -0.093 4.454 4.550 -0.004 0.000 0.292 27 Y C 1.232 176.996 175.900 -0.227 0.000 1.136 27 Y CA 1.277 59.264 58.100 -0.188 0.000 1.227 27 Y CB 0.333 38.770 38.460 -0.038 0.000 0.991 27 Y HN 0.019 nan 8.280 nan 0.000 0.545 28 E N -0.273 119.828 120.200 -0.165 0.000 2.444 28 E HA 0.048 4.396 4.350 -0.004 0.000 0.191 28 E C -0.704 175.982 176.600 0.143 0.000 1.041 28 E CA 0.009 56.405 56.400 -0.007 0.000 0.883 28 E CB -0.316 29.454 29.700 0.117 0.000 1.024 28 E HN 0.464 nan 8.360 nan 0.000 0.470 32 E N 1.004 121.208 120.200 0.007 0.000 2.333 32 E HA -0.144 4.204 4.350 -0.004 0.000 0.198 32 E C 1.251 177.855 176.600 0.006 0.000 1.007 32 E CA 0.854 57.257 56.400 0.006 0.000 0.845 32 E CB 0.143 29.851 29.700 0.013 0.000 0.766 32 E HN 0.346 nan 8.360 nan 0.000 0.507 33 Q N 0.209 120.016 119.800 0.012 0.000 2.360 33 Q HA 0.086 4.423 4.340 -0.004 0.000 0.202 33 Q C 0.508 176.509 176.000 0.002 0.000 0.915 33 Q CA 0.013 55.823 55.803 0.012 0.000 0.943 33 Q CB 0.376 29.129 28.738 0.025 0.000 1.064 33 Q HN 0.065 nan 8.270 nan 0.000 0.511 34 V N 2.814 122.723 119.914 -0.008 0.000 2.529 34 V HA -0.023 4.094 4.120 -0.004 0.000 0.292 34 V C 1.073 177.153 176.094 -0.023 0.000 1.028 34 V CA 0.543 62.831 62.300 -0.020 0.000 1.074 34 V CB 0.489 32.291 31.823 -0.035 0.000 0.958 34 V HN 0.197 nan 8.190 nan 0.000 0.481 35 I N 4.764 125.318 120.570 -0.026 0.000 4.225 35 I HA 0.235 4.402 4.170 -0.004 0.000 0.327 35 I C 0.155 176.252 176.117 -0.033 0.000 1.422 35 I CA -0.100 61.184 61.300 -0.027 0.000 1.150 35 I CB 0.360 38.346 38.000 -0.024 0.000 1.192 35 I HN 0.452 nan 8.210 nan 0.000 0.440 36 L N 2.976 124.174 121.223 -0.042 0.000 2.426 36 L HA 0.395 4.733 4.340 -0.004 0.000 0.271 36 L C 0.571 177.416 176.870 -0.042 0.000 1.169 36 L CA 0.756 55.567 54.840 -0.048 0.000 0.836 36 L CB 0.819 42.832 42.059 -0.076 0.000 1.112 36 L HN 0.382 nan 8.230 nan 0.000 0.465 37 T N -0.184 114.355 114.554 -0.026 0.000 2.916 37 T HA 0.316 4.664 4.350 -0.004 0.000 0.292 37 T C 0.621 175.318 174.700 -0.005 0.000 1.055 37 T CA -0.494 61.595 62.100 -0.020 0.000 1.009 37 T CB 1.216 70.077 68.868 -0.012 0.000 1.118 37 T HN 0.743 nan 8.240 nan 0.000 0.497 38 E N 0.555 120.750 120.200 -0.008 0.000 2.209 38 E HA -0.176 4.171 4.350 -0.004 0.000 0.196 38 E C 1.555 178.177 176.600 0.035 0.000 0.993 38 E CA 1.187 57.592 56.400 0.009 0.000 0.819 38 E CB 0.022 29.719 29.700 -0.005 0.000 0.745 38 E HN 0.641 nan 8.360 nan 0.000 0.477 39 K N 0.184 120.599 120.400 0.026 0.000 2.076 39 K HA -0.089 4.229 4.320 -0.004 0.000 0.204 39 K C 1.794 178.427 176.600 0.055 0.000 1.051 39 K CA 1.200 57.507 56.287 0.034 0.000 0.949 39 K CB 0.063 32.573 32.500 0.017 0.000 0.726 39 K HN 0.105 nan 8.250 nan 0.000 0.443 40 D N 1.439 121.867 120.400 0.046 0.000 2.097 40 D HA -0.149 4.488 4.640 -0.004 0.000 0.195 40 D C 1.950 178.328 176.300 0.130 0.000 0.989 40 D CA 1.077 55.112 54.000 0.058 0.000 0.827 40 D CB -0.189 40.627 40.800 0.026 0.000 0.966 40 D HN 0.120 nan 8.370 nan 0.000 0.456 41 L N 0.373 121.687 121.223 0.152 0.000 2.265 41 L HA -0.154 4.183 4.340 -0.004 0.000 0.215 41 L C 2.299 179.366 176.870 0.328 0.000 1.117 41 L CA 0.256 55.266 54.840 0.282 0.000 0.782 41 L CB -0.144 42.038 42.059 0.206 0.000 0.914 41 L HN 0.070 nan 8.230 nan 0.000 0.441 42 L N -0.545 120.824 121.223 0.243 0.000 2.162 42 L HA -0.060 4.278 4.340 -0.004 0.000 0.205 42 L C 2.130 179.150 176.870 0.251 0.000 1.086 42 L CA 1.587 56.597 54.840 0.283 0.000 0.778 42 L CB -0.263 41.869 42.059 0.122 0.000 0.928 42 L HN 0.143 nan 8.230 nan 0.000 0.446 43 E N -0.766 119.525 120.200 0.151 0.000 2.371 43 E HA -0.077 4.271 4.350 -0.004 0.000 0.194 43 E C 0.592 177.250 176.600 0.097 0.000 1.012 43 E CA 0.807 57.273 56.400 0.109 0.000 0.860 43 E CB 0.194 29.937 29.700 0.072 0.000 0.811 43 E HN 0.522 nan 8.360 nan 0.000 0.502 44 D N -1.135 119.315 120.400 0.083 0.000 2.479 44 D HA 0.046 4.684 4.640 -0.004 0.000 0.216 44 D C 1.552 177.605 176.300 -0.412 0.000 1.110 44 D CA 0.302 54.323 54.000 0.036 0.000 0.841 44 D CB 0.458 41.364 40.800 0.175 0.000 1.040 44 D HN 0.174 nan 8.370 nan 0.000 0.505 45 G N -0.698 107.793 108.800 -0.515 0.000 2.838 45 G HA2 0.250 4.208 3.960 -0.004 0.000 0.210 45 G HA3 0.250 4.208 3.960 -0.004 0.000 0.210 45 G C 0.145 174.175 174.900 -1.450 0.000 1.153 45 G CA 0.191 44.516 45.100 -1.292 0.000 0.778 45 G HN 0.084 nan 8.290 nan 0.000 0.539 51 F N 1.066 120.835 119.950 -0.302 0.000 2.765 51 F HA 0.175 4.700 4.527 -0.004 0.000 0.302 51 F C 0.711 176.471 175.800 -0.067 0.000 1.111 51 F CA 0.392 58.304 58.000 -0.146 0.000 1.359 51 F CB 0.253 39.218 39.000 -0.058 0.000 1.097 51 F HN 0.388 nan 8.300 nan 0.000 0.577 52 Y N -3.208 117.024 120.300 -0.113 0.000 2.702 52 Y HA 0.508 5.055 4.550 -0.004 0.000 0.336 52 Y C -1.532 174.034 175.900 -0.556 0.000 1.203 52 Y CA -2.140 55.884 58.100 -0.126 0.000 1.072 52 Y CB 0.609 39.097 38.460 0.047 0.000 1.327 52 Y HN -0.173 nan 8.280 nan 0.000 0.456 53 H N 0.606 119.522 119.070 -0.256 0.000 2.637 53 H HA 0.705 5.258 4.556 -0.004 0.000 0.363 53 H C -1.237 173.957 175.328 -0.223 0.000 1.131 53 H CA -0.748 55.014 56.048 -0.477 0.000 1.183 53 H CB 2.277 31.466 29.762 -0.955 0.000 1.637 53 H HN 0.898 nan 8.280 nan 0.000 0.531 54 C N 3.586 122.946 119.300 0.101 0.000 2.507 54 C HA 0.527 4.984 4.460 -0.004 0.000 0.319 54 C C 0.011 175.175 174.990 0.290 0.000 1.208 54 C CA -0.635 58.540 59.018 0.262 0.000 1.619 54 C CB 0.980 28.910 27.740 0.317 0.000 2.230 54 C HN 0.542 nan 8.230 nan 0.000 0.492 55 L N 3.569 124.990 121.223 0.331 0.000 2.334 55 L HA 0.884 5.222 4.340 -0.004 0.000 0.273 55 L C -0.370 176.665 176.870 0.275 0.000 1.013 55 L CA -0.541 54.465 54.840 0.277 0.000 0.816 55 L CB 1.674 43.872 42.059 0.231 0.000 1.278 55 L HN 0.562 nan 8.230 nan 0.000 0.431 56 V N -0.724 119.322 119.914 0.221 0.000 2.925 56 V HA 0.863 4.981 4.120 -0.004 0.000 0.311 56 V C -0.384 175.799 176.094 0.148 0.000 1.104 56 V CA -0.803 61.617 62.300 0.201 0.000 0.954 56 V CB 1.724 33.644 31.823 0.162 0.000 1.022 56 V HN 0.807 nan 8.190 nan 0.000 0.427 57 A N 2.828 125.713 122.820 0.109 0.000 2.252 57 A HA 0.703 5.021 4.320 -0.004 0.000 0.309 57 A C -0.080 177.538 177.584 0.057 0.000 1.285 57 A CA -0.376 51.704 52.037 0.072 0.000 0.900 57 A CB 0.414 19.385 19.000 -0.048 0.000 1.157 57 A HN 1.055 nan 8.150 nan 0.000 0.536 58 E N 2.608 122.875 120.200 0.112 0.000 2.183 58 E HA 0.551 4.899 4.350 -0.004 0.000 0.271 58 E C -0.719 175.966 176.600 0.143 0.000 0.919 58 E CA -0.636 55.817 56.400 0.088 0.000 0.781 58 E CB 1.628 31.382 29.700 0.090 0.000 1.140 58 E HN 0.603 nan 8.360 nan 0.000 0.402 59 V N 1.195 121.190 119.914 0.134 0.000 2.975 59 V HA 0.672 4.790 4.120 -0.004 0.000 0.318 59 V C -2.602 173.613 176.094 0.202 0.000 1.077 59 V CA -2.324 60.083 62.300 0.178 0.000 1.000 59 V CB 1.044 33.038 31.823 0.286 0.000 1.066 59 V HN 0.619 nan 8.190 nan 0.000 0.452 60 P HA 0.352 nan 4.420 nan 0.000 0.276 60 P C 0.352 177.633 177.300 -0.031 0.000 1.261 60 P CA -0.533 62.498 63.100 -0.115 0.000 0.800 60 P CB 0.693 32.139 31.700 -0.424 0.000 1.066 61 K N 0.375 120.544 120.400 -0.385 0.000 2.147 61 K HA -0.183 4.135 4.320 -0.004 0.000 0.205 61 K C 1.239 177.687 176.600 -0.253 0.000 1.049 61 K CA 1.554 57.296 56.287 -0.907 0.000 0.936 61 K CB -0.115 31.756 32.500 -1.049 0.000 0.722 61 K HN 0.441 nan 8.250 nan 0.000 0.446 62 E N -0.809 119.393 120.200 0.004 0.000 2.418 62 E HA -0.125 4.223 4.350 -0.004 0.000 0.197 62 E C 0.832 177.656 176.600 0.374 0.000 1.026 62 E CA 0.973 57.474 56.400 0.168 0.000 0.862 62 E CB -0.056 29.761 29.700 0.195 0.000 0.799 62 E HN 0.399 nan 8.360 nan 0.000 0.518 63 H N -1.837 117.327 119.070 0.157 0.000 2.740 63 H HA 0.160 4.714 4.556 -0.004 0.000 0.265 63 H C -0.302 175.310 175.328 0.474 0.000 0.978 63 H CA -1.226 55.003 56.048 0.302 0.000 1.198 63 H CB -0.364 29.579 29.762 0.302 0.000 1.467 63 H HN 0.050 nan 8.280 nan 0.000 0.511 64 W N 3.251 124.708 121.300 0.261 0.000 2.364 64 W HA 0.030 4.688 4.660 -0.004 0.000 0.343 64 W C 1.131 177.788 176.519 0.230 0.000 1.237 64 W CA 0.056 57.514 57.345 0.187 0.000 1.319 64 W CB -0.018 29.506 29.460 0.106 0.000 1.179 64 W HN 0.073 nan 8.180 nan 0.000 0.578 65 T N 0.886 115.665 114.554 0.376 0.000 2.795 65 T HA 0.050 4.398 4.350 -0.004 0.000 0.314 65 T C -1.512 173.326 174.700 0.229 0.000 1.069 65 T CA -0.905 61.398 62.100 0.338 0.000 1.071 65 T CB 0.472 69.507 68.868 0.279 0.000 0.988 65 T HN 0.167 nan 8.240 nan 0.000 0.543 66 P HA -0.094 nan 4.420 nan 0.000 0.216 66 P C 0.767 178.103 177.300 0.060 0.000 1.150 66 P CA 1.201 64.368 63.100 0.112 0.000 0.843 66 P CB -0.048 31.706 31.700 0.091 0.000 0.787 67 E N -2.080 118.111 120.200 -0.015 0.000 2.463 67 E HA 0.352 4.700 4.350 -0.004 0.000 0.193 67 E C 1.156 177.632 176.600 -0.206 0.000 1.041 67 E CA 0.504 56.836 56.400 -0.114 0.000 0.879 67 E CB -0.514 29.082 29.700 -0.174 0.000 0.997 67 E HN 0.131 nan 8.360 nan 0.000 0.478 68 G N 0.923 109.664 108.800 -0.098 0.000 2.134 68 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.209 68 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.209 68 G C -0.456 174.241 174.900 -0.338 0.000 0.993 68 G CA -0.397 44.696 45.100 -0.011 0.000 0.669 68 G HN 0.484 nan 8.290 nan 0.000 0.519 69 H N 0.428 119.376 119.070 -0.205 0.000 2.582 69 H HA 0.495 5.048 4.556 -0.004 0.000 0.345 69 H C 1.564 176.519 175.328 -0.621 0.000 1.104 69 H CA 0.227 56.050 56.048 -0.375 0.000 1.390 69 H CB 1.470 31.115 29.762 -0.194 0.000 1.461 69 H HN 0.275 nan 8.280 nan 0.000 0.551 70 S N 2.286 117.576 115.700 -0.684 0.000 2.512 70 S HA 0.128 4.596 4.470 -0.004 0.000 0.216 70 S C 0.446 174.890 174.600 -0.259 0.000 1.006 70 S CA -0.172 57.606 58.200 -0.703 0.000 0.915 70 S CB 0.513 63.243 63.200 -0.783 0.000 0.824 70 S HN 0.296 nan 8.310 nan 0.000 0.497 71 I N 3.820 124.263 120.570 -0.212 0.000 2.315 71 I HA 0.284 4.451 4.170 -0.004 0.000 0.291 71 I C 0.793 176.809 176.117 -0.168 0.000 1.006 71 I CA -0.790 60.431 61.300 -0.132 0.000 1.265 71 I CB 1.201 39.142 38.000 -0.098 0.000 1.387 71 I HN 0.230 nan 8.210 nan 0.000 0.475 72 V N 3.047 122.843 119.914 -0.197 0.000 3.276 72 V HA 0.782 4.900 4.120 -0.004 0.000 0.319 72 V C 0.437 176.450 176.094 -0.134 0.000 1.427 72 V CA 0.084 62.211 62.300 -0.289 0.000 1.102 72 V CB 0.222 31.600 31.823 -0.742 0.000 1.020 72 V HN 0.810 nan 8.190 nan 0.000 0.456 73 G N 0.536 109.334 108.800 -0.003 0.000 2.489 73 G HA2 0.622 4.580 3.960 -0.004 0.000 0.291 73 G HA3 0.622 4.580 3.960 -0.004 0.000 0.291 73 G C -1.576 173.496 174.900 0.285 0.000 1.487 73 G CA -0.073 45.087 45.100 0.100 0.000 0.795 73 G HN 1.033 nan 8.290 nan 0.000 0.513 74 F N -1.197 118.811 119.950 0.096 0.000 2.817 74 F HA 0.962 5.486 4.527 -0.004 0.000 0.317 74 F C -0.489 175.451 175.800 0.233 0.000 1.168 74 F CA -1.001 57.082 58.000 0.139 0.000 0.911 74 F CB 1.055 40.119 39.000 0.106 0.000 1.337 74 F HN 1.472 nan 8.300 nan 0.000 0.464 78 Y N -1.050 119.313 120.300 0.104 0.000 2.725 78 Y HA 0.823 5.370 4.550 -0.004 0.000 0.333 78 Y C -2.123 173.682 175.900 -0.158 0.000 1.242 78 Y CA -2.712 55.355 58.100 -0.054 0.000 1.059 78 Y CB 0.786 39.311 38.460 0.108 0.000 1.306 78 Y HN 0.541 nan 8.280 nan 0.000 0.454 79 F N 1.066 121.319 119.950 0.506 0.000 2.422 79 F HA 0.750 5.275 4.527 -0.004 0.000 0.333 79 F C 0.604 176.612 175.800 0.346 0.000 1.095 79 F CA -0.256 57.950 58.000 0.343 0.000 1.038 79 F CB 2.170 41.307 39.000 0.229 0.000 1.156 79 F HN 0.749 nan 8.300 nan 0.000 0.483 80 T N -1.257 113.567 114.554 0.451 0.000 2.773 80 T HA 0.632 4.979 4.350 -0.004 0.000 0.278 80 T C -1.733 173.161 174.700 0.323 0.000 1.011 80 T CA -0.886 61.411 62.100 0.328 0.000 1.014 80 T CB 1.822 70.836 68.868 0.242 0.000 1.293 80 T HN 0.508 nan 8.240 nan 0.000 0.554 81 Y N -0.271 120.077 120.300 0.081 0.000 2.504 81 Y HA 0.497 5.044 4.550 -0.004 0.000 0.344 81 Y C -1.380 174.548 175.900 0.046 0.000 1.023 81 Y CA -0.775 57.360 58.100 0.058 0.000 1.020 81 Y CB 2.055 40.548 38.460 0.055 0.000 1.282 81 Y HN 0.864 nan 8.280 nan 0.000 0.454 82 D N 6.574 126.858 120.400 -0.192 0.000 2.492 82 D HA 0.274 4.912 4.640 -0.004 0.000 0.248 82 D C -2.204 174.102 176.300 0.010 0.000 1.101 82 D CA -2.174 51.806 54.000 -0.033 0.000 0.840 82 D CB 2.878 43.634 40.800 -0.074 0.000 1.209 82 D HN 0.292 nan 8.370 nan 0.000 0.524 83 P HA -0.046 nan 4.420 nan 0.000 0.230 83 P C 1.162 178.550 177.300 0.147 0.000 1.158 83 P CA 0.558 63.805 63.100 0.244 0.000 0.769 83 P CB 0.265 32.102 31.700 0.229 0.000 0.807 84 W N 0.483 121.759 121.300 -0.039 0.000 2.574 84 W HA 0.201 4.861 4.660 -0.000 0.000 0.282 84 W C 1.972 178.455 176.519 -0.060 0.000 1.197 84 W CA 0.458 57.787 57.345 -0.026 0.000 1.376 84 W CB 0.248 29.707 29.460 -0.001 0.000 1.091 84 W HN -0.120 nan 8.180 nan 0.000 0.569 85 I N -2.760 117.884 120.570 0.125 0.000 4.338 85 I HA 0.512 4.680 4.170 -0.004 0.000 0.329 85 I C 0.800 176.824 176.117 -0.156 0.000 1.378 85 I CA 0.548 61.846 61.300 -0.002 0.000 1.170 85 I CB 0.097 38.106 38.000 0.015 0.000 1.206 85 I HN 0.010 nan 8.210 nan 0.000 0.432 86 G N 2.639 111.212 108.800 -0.378 0.000 2.484 86 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.225 86 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.225 86 G C -0.688 173.701 174.900 -0.851 0.000 1.250 86 G CA -0.380 44.249 45.100 -0.785 0.000 0.926 86 G HN 0.412 nan 8.290 nan 0.000 0.581 87 K N 0.379 120.519 120.400 -0.434 0.000 2.451 87 K HA 0.489 4.807 4.320 -0.004 0.000 0.280 87 K C 0.281 176.860 176.600 -0.035 0.000 1.020 87 K CA 0.351 56.599 56.287 -0.065 0.000 1.008 87 K CB 0.346 32.887 32.500 0.069 0.000 0.917 87 K HN 0.439 nan 8.250 nan 0.000 0.478 88 L N 2.741 123.999 121.223 0.059 0.000 2.333 88 L HA 0.476 4.814 4.340 -0.004 0.000 0.263 88 L C -1.010 175.973 176.870 0.190 0.000 1.014 88 L CA -1.507 53.345 54.840 0.020 0.000 0.820 88 L CB 1.417 43.380 42.059 -0.160 0.000 1.352 88 L HN 0.399 nan 8.230 nan 0.000 0.421 89 L N 1.361 122.650 121.223 0.111 0.000 2.307 89 L HA 0.432 4.770 4.340 -0.004 0.000 0.284 89 L C -1.259 175.620 176.870 0.015 0.000 1.023 89 L CA -0.128 54.757 54.840 0.077 0.000 0.810 89 L CB 1.122 43.172 42.059 -0.015 0.000 1.231 89 L HN 0.381 nan 8.230 nan 0.000 0.423 90 Y N 5.363 125.573 120.300 -0.150 0.000 2.328 90 Y HA 0.528 5.076 4.550 -0.004 0.000 0.337 90 Y C -0.869 174.853 175.900 -0.296 0.000 0.966 90 Y CA -0.809 57.173 58.100 -0.196 0.000 1.136 90 Y CB 1.569 39.866 38.460 -0.271 0.000 1.170 90 Y HN 0.639 nan 8.280 nan 0.000 0.470 91 L N 6.318 127.264 121.223 -0.463 0.000 2.268 91 L HA 0.327 4.665 4.340 -0.004 0.000 0.289 91 L C 0.796 177.500 176.870 -0.277 0.000 1.064 91 L CA 0.231 54.894 54.840 -0.296 0.000 0.824 91 L CB 0.789 42.659 42.059 -0.315 0.000 1.202 91 L HN 0.821 nan 8.230 nan 0.000 0.433 92 E N 2.670 122.825 120.200 -0.074 0.000 2.051 92 E HA 0.019 4.367 4.350 -0.004 0.000 0.189 92 E C -0.437 176.238 176.600 0.126 0.000 0.979 92 E CA 1.294 57.782 56.400 0.146 0.000 0.803 92 E CB 0.357 30.206 29.700 0.249 0.000 0.761 92 E HN 0.725 nan 8.360 nan 0.000 0.451 93 D N -1.435 119.005 120.400 0.067 0.000 2.753 93 D HA 0.240 4.877 4.640 -0.004 0.000 0.224 93 D C -1.534 174.703 176.300 -0.105 0.000 1.213 93 D CA -0.524 53.495 54.000 0.032 0.000 0.833 93 D CB 1.645 42.511 40.800 0.110 0.000 1.607 93 D HN 0.009 nan 8.370 nan 0.000 0.463 94 F N 2.783 122.543 119.950 -0.317 0.000 2.630 94 F HA 0.638 5.163 4.527 -0.004 0.000 0.325 94 F C -2.419 173.227 175.800 -0.257 0.000 1.184 94 F CA -1.198 56.569 58.000 -0.389 0.000 1.011 94 F CB 1.073 39.938 39.000 -0.225 0.000 1.268 94 F HN 0.246 nan 8.300 nan 0.000 0.480 95 F N 6.055 125.600 119.950 -0.675 0.000 2.650 95 F HA 0.761 5.286 4.527 -0.004 0.000 0.310 95 F C -1.913 173.646 175.800 -0.400 0.000 1.112 95 F CA -0.544 57.122 58.000 -0.557 0.000 0.986 95 F CB 1.570 40.453 39.000 -0.194 0.000 1.285 95 F HN 0.385 nan 8.300 nan 0.000 0.440 99 D N 0.599 120.963 120.400 -0.059 0.000 2.384 99 D HA 0.101 4.739 4.640 -0.004 0.000 0.222 99 D C 0.180 176.190 176.300 -0.484 0.000 0.976 99 D CA 1.043 54.904 54.000 -0.230 0.000 0.915 99 D CB -0.138 40.529 40.800 -0.221 0.000 0.896 99 D HN 0.630 nan 8.370 nan 0.000 0.523 100 Y N -0.923 119.259 120.300 -0.197 0.000 2.720 100 Y HA 0.305 4.853 4.550 -0.004 0.000 0.268 100 Y C 0.972 176.662 175.900 -0.349 0.000 1.142 100 Y CA -0.384 57.583 58.100 -0.222 0.000 1.193 100 Y CB 0.460 38.924 38.460 0.007 0.000 1.176 100 Y HN -0.240 nan 8.280 nan 0.000 0.542 101 R N -0.105 120.212 120.500 -0.306 0.000 2.449 101 R HA 0.221 4.558 4.340 -0.004 0.000 0.262 101 R C 1.367 177.492 176.300 -0.292 0.000 1.006 101 R CA 0.388 56.305 56.100 -0.305 0.000 1.104 101 R CB 0.184 30.294 30.300 -0.317 0.000 1.206 101 R HN 0.413 nan 8.270 nan 0.000 0.538 102 G N -0.603 107.957 108.800 -0.400 0.000 2.945 102 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.225 102 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.225 102 G C 0.590 175.446 174.900 -0.074 0.000 1.046 102 G CA -0.218 44.728 45.100 -0.257 0.000 0.842 102 G HN 0.099 nan 8.290 nan 0.000 0.543 103 F N 1.594 121.579 119.950 0.058 0.000 2.699 103 F HA 0.254 4.779 4.527 -0.004 0.000 0.298 103 F C 2.083 178.032 175.800 0.248 0.000 1.154 103 F CA 0.133 58.242 58.000 0.183 0.000 1.457 103 F CB -0.278 38.904 39.000 0.302 0.000 1.106 103 F HN 0.227 nan 8.300 nan 0.000 0.585 104 G N 0.251 109.214 108.800 0.272 0.000 2.149 104 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.235 104 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.235 104 G C 1.109 176.146 174.900 0.228 0.000 1.018 104 G CA 0.391 45.638 45.100 0.246 0.000 0.728 104 G HN 0.415 nan 8.290 nan 0.000 0.508 105 I N 0.392 120.934 120.570 -0.046 0.000 2.252 105 I HA -0.047 4.121 4.170 -0.004 0.000 0.245 105 I C 2.981 179.065 176.117 -0.056 0.000 1.102 105 I CA 1.610 62.677 61.300 -0.389 0.000 1.385 105 I CB -0.552 37.057 38.000 -0.653 0.000 1.064 105 I HN 0.303 nan 8.210 nan 0.000 0.414 106 G N -0.069 108.726 108.800 -0.009 0.000 2.440 106 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.218 106 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.218 106 G C 1.785 176.932 174.900 0.412 0.000 1.154 106 G CA 1.148 46.375 45.100 0.211 0.000 0.767 106 G HN 0.359 nan 8.290 nan 0.000 0.552 107 S N 0.019 115.933 115.700 0.357 0.000 2.370 107 S HA -0.113 4.355 4.470 -0.004 0.000 0.226 107 S C 2.358 177.068 174.600 0.184 0.000 1.033 107 S CA 1.705 60.077 58.200 0.287 0.000 1.011 107 S CB -0.237 63.089 63.200 0.210 0.000 0.852 107 S HN 0.387 nan 8.310 nan 0.000 0.457 108 E N 0.951 121.276 120.200 0.209 0.000 2.106 108 E HA -0.038 4.309 4.350 -0.004 0.000 0.192 108 E C 2.057 178.730 176.600 0.121 0.000 0.984 108 E CA 0.794 57.314 56.400 0.201 0.000 0.806 108 E CB -0.470 29.459 29.700 0.383 0.000 0.750 108 E HN 0.589 nan 8.360 nan 0.000 0.458 109 I N 0.775 121.405 120.570 0.099 0.000 2.226 109 I HA -0.256 3.911 4.170 -0.004 0.000 0.245 109 I C 2.495 178.538 176.117 -0.123 0.000 1.100 109 I CA 0.800 62.100 61.300 0.000 0.000 1.374 109 I CB -0.170 37.842 38.000 0.020 0.000 1.057 109 I HN 0.068 nan 8.210 nan 0.000 0.413 110 L N 0.494 121.642 121.223 -0.124 0.000 2.083 110 L HA -0.223 4.115 4.340 -0.004 0.000 0.209 110 L C 2.565 179.377 176.870 -0.098 0.000 1.083 110 L CA 1.506 56.248 54.840 -0.163 0.000 0.752 110 L CB -0.337 41.665 42.059 -0.095 0.000 0.899 110 L HN 0.221 nan 8.230 nan 0.000 0.433 111 K N -0.505 119.874 120.400 -0.035 0.000 2.097 111 K HA -0.199 4.118 4.320 -0.004 0.000 0.206 111 K C 1.888 178.469 176.600 -0.032 0.000 1.049 111 K CA 1.317 57.591 56.287 -0.021 0.000 0.933 111 K CB -0.282 32.228 32.500 0.017 0.000 0.717 111 K HN 0.261 nan 8.250 nan 0.000 0.442 112 N N 1.715 120.400 118.700 -0.026 0.000 2.084 112 N HA -0.136 4.602 4.740 -0.004 0.000 0.190 112 N C 1.762 177.213 175.510 -0.099 0.000 1.030 112 N CA 1.265 54.297 53.050 -0.030 0.000 0.849 112 N CB -0.134 38.355 38.487 0.003 0.000 1.012 112 N HN 0.107 nan 8.380 nan 0.000 0.423 113 L N 0.431 121.555 121.223 -0.165 0.000 2.083 113 L HA -0.109 4.229 4.340 -0.004 0.000 0.209 113 L C 2.439 179.192 176.870 -0.195 0.000 1.083 113 L CA 0.981 55.658 54.840 -0.272 0.000 0.752 113 L CB -0.439 41.422 42.059 -0.330 0.000 0.899 113 L HN 0.090 nan 8.230 nan 0.000 0.433 114 S N -0.736 114.888 115.700 -0.126 0.000 2.382 114 S HA -0.194 4.274 4.470 -0.004 0.000 0.228 114 S C 1.930 176.496 174.600 -0.057 0.000 1.027 114 S CA 1.080 59.232 58.200 -0.080 0.000 0.991 114 S CB -0.196 62.970 63.200 -0.056 0.000 0.823 114 S HN 0.474 nan 8.310 nan 0.000 0.469 115 Q N 0.471 120.240 119.800 -0.051 0.000 2.079 115 Q HA -0.047 4.291 4.340 -0.004 0.000 0.200 115 Q C 2.340 178.324 176.000 -0.026 0.000 0.974 115 Q CA 1.184 56.970 55.803 -0.028 0.000 0.840 115 Q CB -0.500 28.229 28.738 -0.014 0.000 0.898 115 Q HN 0.388 nan 8.270 nan 0.000 0.430 116 V N 1.709 121.590 119.914 -0.056 0.000 2.287 116 V HA -0.231 3.887 4.120 -0.004 0.000 0.248 116 V C 1.515 177.620 176.094 0.019 0.000 1.053 116 V CA 1.346 63.627 62.300 -0.032 0.000 1.027 116 V CB -0.998 30.720 31.823 -0.176 0.000 0.646 116 V HN 0.355 nan 8.190 nan 0.000 0.447 120 C N 2.556 121.839 119.300 -0.028 0.000 2.613 120 C HA 0.268 4.725 4.460 -0.004 0.000 0.273 120 C C 0.538 175.484 174.990 -0.072 0.000 1.304 120 C CA -0.252 58.707 59.018 -0.099 0.000 1.702 120 C CB -1.227 26.400 27.740 -0.188 0.000 1.792 120 C HN 0.406 nan 8.230 nan 0.000 0.588 121 R N -1.103 119.379 120.500 -0.029 0.000 3.333 121 R HA -0.189 4.148 4.340 -0.004 0.000 0.256 121 R C -0.491 175.802 176.300 -0.011 0.000 1.010 121 R CA 0.338 56.427 56.100 -0.019 0.000 0.680 121 R CB -2.630 27.656 30.300 -0.023 0.000 1.102 121 R HN 0.541 nan 8.270 nan 0.000 0.440 122 C N 0.973 120.280 119.300 0.012 0.000 2.435 122 C HA 0.215 4.673 4.460 -0.004 0.000 0.375 122 C C 2.040 177.032 174.990 0.003 0.000 1.281 122 C CA 0.145 59.178 59.018 0.026 0.000 1.963 122 C CB 1.371 29.165 27.740 0.091 0.000 2.490 122 C HN 0.653 nan 8.230 nan 0.000 0.557 123 S N 1.069 116.758 115.700 -0.018 0.000 2.548 123 S HA 0.146 4.613 4.470 -0.004 0.000 0.215 123 S C 0.474 175.073 174.600 -0.002 0.000 0.976 123 S CA 0.110 58.303 58.200 -0.012 0.000 0.908 123 S CB 0.057 63.246 63.200 -0.017 0.000 0.781 123 S HN 0.772 nan 8.310 nan 0.000 0.519 127 F N -1.107 118.544 119.950 -0.498 0.000 2.799 127 F HA 0.608 5.133 4.527 -0.004 0.000 0.316 127 F C -2.175 173.442 175.800 -0.304 0.000 1.155 127 F CA -1.184 56.435 58.000 -0.635 0.000 0.916 127 F CB 0.902 39.559 39.000 -0.572 0.000 1.294 127 F HN 0.338 nan 8.300 nan 0.000 0.447 128 L N 2.204 123.449 121.223 0.035 0.000 2.334 128 L HA 0.914 5.251 4.340 -0.004 0.000 0.272 128 L C -0.836 176.106 176.870 0.120 0.000 1.020 128 L CA -1.407 53.463 54.840 0.049 0.000 0.812 128 L CB 1.902 44.022 42.059 0.103 0.000 1.264 128 L HN 0.593 nan 8.230 nan 0.000 0.439 129 V N 0.942 120.890 119.914 0.056 0.000 2.760 129 V HA 0.544 4.662 4.120 -0.004 0.000 0.309 129 V C 0.076 176.121 176.094 -0.082 0.000 1.077 129 V CA -0.900 61.445 62.300 0.075 0.000 0.910 129 V CB 1.835 33.750 31.823 0.153 0.000 1.008 129 V HN 0.875 nan 8.190 nan 0.000 0.424 130 A N 2.311 125.017 122.820 -0.190 0.000 2.462 130 A HA 0.323 4.641 4.320 -0.004 0.000 0.243 130 A C 1.238 178.443 177.584 -0.632 0.000 1.076 130 A CA -0.061 51.630 52.037 -0.575 0.000 0.773 130 A CB 0.122 18.609 19.000 -0.855 0.000 1.010 130 A HN 0.930 nan 8.150 nan 0.000 0.493 131 E N 1.194 120.962 120.200 -0.721 0.000 2.114 131 E HA -0.236 4.112 4.350 -0.004 0.000 0.199 131 E C 1.293 177.801 176.600 -0.154 0.000 1.008 131 E CA 2.306 58.512 56.400 -0.323 0.000 0.810 131 E CB -0.184 29.444 29.700 -0.121 0.000 0.739 131 E HN 1.011 nan 8.360 nan 0.000 0.456 132 W N 0.494 121.832 121.300 0.064 0.000 3.290 132 W HA 0.216 4.874 4.660 -0.004 0.000 0.287 132 W C 0.576 177.149 176.519 0.090 0.000 1.288 132 W CA -0.627 56.756 57.345 0.063 0.000 1.725 132 W CB -0.970 28.517 29.460 0.045 0.000 1.103 132 W HN -0.184 nan 8.180 nan 0.000 0.670 133 N N 2.034 120.708 118.700 -0.045 0.000 3.178 133 N HA -0.061 4.676 4.740 -0.004 0.000 0.300 133 N C 1.213 176.808 175.510 0.143 0.000 1.242 133 N CA -0.063 53.057 53.050 0.117 0.000 1.192 133 N CB 0.297 38.821 38.487 0.061 0.000 1.463 133 N HN 0.025 nan 8.380 nan 0.000 0.539 134 E N 0.846 121.143 120.200 0.161 0.000 2.085 134 E HA -0.157 4.191 4.350 -0.004 0.000 0.194 134 E C -0.797 175.873 176.600 0.117 0.000 0.994 134 E CA 1.275 57.754 56.400 0.131 0.000 0.801 134 E CB -1.070 28.703 29.700 0.122 0.000 0.743 134 E HN 0.628 nan 8.360 nan 0.000 0.453 135 P HA -0.043 nan 4.420 nan 0.000 0.216 135 P C 1.518 178.846 177.300 0.046 0.000 1.150 135 P CA 1.349 64.483 63.100 0.057 0.000 0.837 135 P CB 0.067 31.777 31.700 0.017 0.000 0.786 136 S N -1.025 114.716 115.700 0.068 0.000 2.371 136 S HA -0.043 4.424 4.470 -0.004 0.000 0.224 136 S C 1.851 176.597 174.600 0.243 0.000 1.029 136 S CA 0.812 59.056 58.200 0.073 0.000 0.978 136 S CB -0.981 62.320 63.200 0.168 0.000 0.833 136 S HN 0.080 nan 8.310 nan 0.000 0.466 137 I N 2.356 123.076 120.570 0.250 0.000 2.163 137 I HA -0.248 3.919 4.170 -0.004 0.000 0.243 137 I C 2.097 178.349 176.117 0.225 0.000 1.085 137 I CA 1.007 62.469 61.300 0.269 0.000 1.347 137 I CB -0.479 37.620 38.000 0.165 0.000 1.044 137 I HN 0.250 nan 8.210 nan 0.000 0.408 138 N N 0.754 119.547 118.700 0.156 0.000 2.142 138 N HA -0.201 4.537 4.740 -0.004 0.000 0.186 138 N C 1.812 177.386 175.510 0.107 0.000 1.023 138 N CA 1.311 54.429 53.050 0.114 0.000 0.852 138 N CB -0.607 37.932 38.487 0.086 0.000 0.998 138 N HN 0.315 nan 8.380 nan 0.000 0.424 139 F N 1.017 120.927 119.950 -0.066 0.000 2.095 139 F HA -0.264 4.261 4.527 -0.004 0.000 0.298 139 F C 1.888 177.609 175.800 -0.131 0.000 1.104 139 F CA 1.492 59.395 58.000 -0.162 0.000 1.232 139 F CB -0.291 38.513 39.000 -0.327 0.000 0.987 139 F HN -0.033 nan 8.300 nan 0.000 0.475 140 Y N 0.657 121.040 120.300 0.138 0.000 2.220 140 Y HA -0.068 4.480 4.550 -0.004 0.000 0.291 140 Y C 2.383 178.291 175.900 0.012 0.000 1.129 140 Y CA 1.289 59.420 58.100 0.052 0.000 1.161 140 Y CB -0.836 37.792 38.460 0.281 0.000 0.997 140 Y HN -0.022 nan 8.280 nan 0.000 0.522 141 K N 0.116 120.634 120.400 0.197 0.000 2.097 141 K HA -0.149 4.169 4.320 -0.004 0.000 0.206 141 K C 2.038 178.655 176.600 0.027 0.000 1.049 141 K CA 1.151 57.499 56.287 0.103 0.000 0.933 141 K CB -0.227 32.328 32.500 0.091 0.000 0.717 141 K HN 0.289 nan 8.250 nan 0.000 0.442 142 R N 0.565 121.053 120.500 -0.020 0.000 2.241 142 R HA -0.074 4.263 4.340 -0.004 0.000 0.224 142 R C 1.612 177.859 176.300 -0.089 0.000 1.101 142 R CA 0.925 56.988 56.100 -0.060 0.000 0.995 142 R CB -0.025 30.220 30.300 -0.093 0.000 0.870 142 R HN 0.125 nan 8.270 nan 0.000 0.463 143 R N -0.936 119.501 120.500 -0.105 0.000 2.393 143 R HA 0.120 4.458 4.340 -0.004 0.000 0.244 143 R C 0.766 177.052 176.300 -0.023 0.000 0.920 143 R CA 0.478 56.519 56.100 -0.099 0.000 1.076 143 R CB 1.089 31.281 30.300 -0.180 0.000 1.119 143 R HN 0.337 nan 8.270 nan 0.000 0.524 144 G N 0.232 109.034 108.800 0.004 0.000 2.179 144 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.220 144 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.220 144 G C 0.296 175.218 174.900 0.037 0.000 0.990 144 G CA -0.185 44.925 45.100 0.016 0.000 0.646 144 G HN 0.463 nan 8.290 nan 0.000 0.517 145 A N 0.199 123.068 122.820 0.082 0.000 2.483 145 A HA 0.668 4.986 4.320 -0.004 0.000 0.238 145 A C 0.891 178.487 177.584 0.020 0.000 1.070 145 A CA 1.310 53.397 52.037 0.084 0.000 0.770 145 A CB 0.369 19.507 19.000 0.230 0.000 1.008 145 A HN 2.080 nan 8.150 nan 0.000 0.497 146 S N 0.786 116.456 115.700 -0.050 0.000 2.548 146 S HA 0.459 4.927 4.470 -0.004 0.000 0.286 146 S C -0.961 173.570 174.600 -0.116 0.000 1.098 146 S CA -0.756 57.408 58.200 -0.060 0.000 0.930 146 S CB 1.755 64.923 63.200 -0.054 0.000 1.070 146 S HN 0.683 nan 8.310 nan 0.000 0.480 147 D N 2.063 122.415 120.400 -0.081 0.000 2.344 147 D HA 0.151 4.789 4.640 -0.004 0.000 0.253 147 D C 0.692 176.939 176.300 -0.088 0.000 1.255 147 D CA -0.392 53.553 54.000 -0.091 0.000 0.894 147 D CB 0.802 41.574 40.800 -0.046 0.000 1.067 147 D HN 0.459 nan 8.370 nan 0.000 0.492 148 L N 3.372 124.527 121.223 -0.114 0.000 2.179 148 L HA -0.076 4.261 4.340 -0.004 0.000 0.208 148 L C 2.375 179.270 176.870 0.042 0.000 1.096 148 L CA 1.102 55.923 54.840 -0.032 0.000 0.779 148 L CB -0.563 41.463 42.059 -0.056 0.000 0.922 148 L HN 0.325 nan 8.230 nan 0.000 0.443 149 S N -1.310 114.403 115.700 0.022 0.000 2.382 149 S HA -0.156 4.311 4.470 -0.004 0.000 0.228 149 S C 2.109 176.688 174.600 -0.035 0.000 1.027 149 S CA 1.460 59.680 58.200 0.033 0.000 0.991 149 S CB -0.121 63.093 63.200 0.023 0.000 0.823 149 S HN 0.444 nan 8.310 nan 0.000 0.469 150 S N 1.279 116.954 115.700 -0.042 0.000 2.329 150 S HA -0.043 4.425 4.470 -0.004 0.000 0.215 150 S C 1.900 176.452 174.600 -0.080 0.000 1.031 150 S CA 0.800 58.968 58.200 -0.053 0.000 0.985 150 S CB -0.341 62.835 63.200 -0.039 0.000 0.917 150 S HN 0.527 nan 8.310 nan 0.000 0.441 151 E N 0.795 120.951 120.200 -0.074 0.000 2.130 151 E HA -0.176 4.171 4.350 -0.004 0.000 0.196 151 E C 1.300 177.816 176.600 -0.139 0.000 0.998 151 E CA 1.181 57.530 56.400 -0.085 0.000 0.806 151 E CB -0.083 29.579 29.700 -0.062 0.000 0.738 151 E HN 0.567 nan 8.360 nan 0.000 0.459 152 E N -1.518 118.560 120.200 -0.204 0.000 2.562 152 E HA 0.163 4.510 4.350 -0.004 0.000 0.214 152 E C 0.680 176.854 176.600 -0.709 0.000 0.979 152 E CA 0.263 56.406 56.400 -0.429 0.000 1.002 152 E CB 1.458 30.915 29.700 -0.404 0.000 1.048 152 E HN 0.295 nan 8.360 nan 0.000 0.488 153 G N 1.553 110.098 108.800 -0.426 0.000 2.148 153 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.254 153 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.254 153 G C -0.233 174.494 174.900 -0.287 0.000 0.981 153 G CA 0.008 44.900 45.100 -0.346 0.000 0.670 153 G HN 0.261 nan 8.290 nan 0.000 0.528 154 W N 0.558 121.839 121.300 -0.032 0.000 2.210 154 W HA 0.625 5.282 4.660 -0.004 0.000 0.330 154 W C 0.934 177.474 176.519 0.036 0.000 1.334 154 W CA -0.680 56.661 57.345 -0.008 0.000 1.227 154 W CB 0.508 29.948 29.460 -0.032 0.000 1.178 154 W HN -0.036 nan 8.180 nan 0.000 0.560 155 R N 2.836 123.581 120.500 0.408 0.000 2.621 155 R HA 0.396 4.734 4.340 -0.004 0.000 0.292 155 R C -1.281 175.263 176.300 0.406 0.000 0.969 155 R CA -1.530 54.776 56.100 0.343 0.000 0.887 155 R CB 1.731 32.286 30.300 0.426 0.000 1.180 155 R HN 0.424 nan 8.270 nan 0.000 0.450 156 L N 3.246 124.617 121.223 0.247 0.000 2.281 156 L HA 0.445 4.782 4.340 -0.004 0.000 0.285 156 L C -1.151 175.838 176.870 0.199 0.000 1.074 156 L CA 0.128 55.099 54.840 0.219 0.000 0.817 156 L CB 0.107 42.236 42.059 0.116 0.000 1.168 156 L HN 0.345 nan 8.230 nan 0.000 0.434 157 F N 4.353 124.328 119.950 0.042 0.000 2.507 157 F HA 0.664 5.189 4.527 -0.003 0.000 0.327 157 F C -0.043 175.771 175.800 0.023 0.000 1.068 157 F CA -0.524 57.495 58.000 0.031 0.000 0.965 157 F CB 1.703 40.720 39.000 0.029 0.000 1.192 157 F HN 0.483 nan 8.300 nan 0.000 0.476 158 K N 1.781 122.263 120.400 0.137 0.000 2.502 158 K HA 0.793 5.111 4.320 -0.004 0.000 0.257 158 K C -1.834 174.820 176.600 0.089 0.000 0.938 158 K CA -0.668 55.676 56.287 0.095 0.000 0.819 158 K CB 2.389 34.919 32.500 0.050 0.000 1.333 158 K HN 0.595 nan 8.250 nan 0.000 0.434 159 I N 2.728 123.355 120.570 0.094 0.000 2.448 159 I HA 0.198 4.365 4.170 -0.004 0.000 0.281 159 I C -0.840 175.365 176.117 0.146 0.000 1.027 159 I CA -0.911 60.453 61.300 0.107 0.000 1.111 159 I CB 1.668 39.727 38.000 0.098 0.000 1.236 159 I HN 0.661 nan 8.210 nan 0.000 0.452 160 D N 4.958 125.487 120.400 0.215 0.000 2.377 160 D HA 0.063 4.700 4.640 -0.004 0.000 0.245 160 D C 1.161 177.541 176.300 0.133 0.000 1.196 160 D CA -0.224 53.874 54.000 0.164 0.000 0.962 160 D CB 1.203 42.096 40.800 0.156 0.000 1.127 160 D HN 0.420 nan 8.370 nan 0.000 0.471 161 K N 0.927 121.358 120.400 0.052 0.000 2.052 161 K HA -0.305 4.012 4.320 -0.004 0.000 0.215 161 K C 1.700 178.281 176.600 -0.033 0.000 1.053 161 K CA 2.221 58.514 56.287 0.009 0.000 0.934 161 K CB -0.062 32.430 32.500 -0.014 0.000 0.717 161 K HN 0.591 nan 8.250 nan 0.000 0.450 162 E N -0.843 119.287 120.200 -0.116 0.000 2.130 162 E HA -0.247 4.101 4.350 -0.004 0.000 0.196 162 E C 1.656 178.070 176.600 -0.311 0.000 0.998 162 E CA 1.611 57.855 56.400 -0.259 0.000 0.806 162 E CB -0.420 29.031 29.700 -0.415 0.000 0.738 162 E HN 0.501 nan 8.360 nan 0.000 0.459 163 Y N 0.662 120.970 120.300 0.012 0.000 2.420 163 Y HA 0.115 4.662 4.550 -0.004 0.000 0.292 163 Y C 2.144 178.053 175.900 0.016 0.000 1.119 163 Y CA 0.583 58.693 58.100 0.016 0.000 1.229 163 Y CB -0.029 38.445 38.460 0.024 0.000 1.026 163 Y HN 0.004 nan 8.280 nan 0.000 0.554 164 L N -0.892 120.409 121.223 0.130 0.000 2.056 164 L HA -0.210 4.127 4.340 -0.004 0.000 0.207 164 L C 2.253 179.150 176.870 0.044 0.000 1.078 164 L CA 1.058 55.946 54.840 0.080 0.000 0.749 164 L CB -0.668 41.425 42.059 0.057 0.000 0.901 164 L HN 0.253 nan 8.230 nan 0.000 0.433 165 L N -0.158 121.074 121.223 0.015 0.000 2.042 165 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 165 L C 1.602 178.476 176.870 0.007 0.000 1.076 165 L CA 1.182 56.020 54.840 -0.003 0.000 0.749 165 L CB -0.224 41.816 42.059 -0.032 0.000 0.893 165 L HN 0.234 nan 8.230 nan 0.000 0.432 169 T N -1.112 113.450 114.554 0.013 0.000 3.122 169 T HA 0.314 4.662 4.350 -0.004 0.000 0.250 169 T C 0.556 175.263 174.700 0.011 0.000 1.067 169 T CA 0.643 62.748 62.100 0.009 0.000 0.966 169 T CB 0.126 68.997 68.868 0.004 0.000 1.002 169 T HN 0.536 nan 8.240 nan 0.000 0.542 170 E N 0.000 120.210 120.200 0.016 0.000 2.725 170 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 170 E CA 0.000 56.410 56.400 0.017 0.000 0.976 170 E CB 0.000 29.714 29.700 0.023 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440