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 2j8q_1_A DATA FIRST_RESID 22 DATA SEQUENCE SMYIQQTKPL TLERTINLYP LTNYTFGTKE PLYEKDSSVA ARFQRMREEF DATA SEQUENCE DKIGMRRTVE GVLIVHEHRL PHVLLLQLGT TFFKLPGGEL NPGEDEVEGL DATA SEQUENCE KRLMTEILGR QDXXXQDWVI DDCIGNWWRP NFEPPQYPYI PAHITKPKEH DATA SEQUENCE KKLFLVQLQE KALFAVPKNY KLVAAPLFEL YDNAPGYGPI ISSLPQLLSR DATA SEQUENCE FNFIYN 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.486 174.600 -0.191 0.000 1.055 22 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 22 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 23 M N 1.807 121.326 119.600 -0.135 0.000 2.255 23 M HA 0.384 4.867 4.480 0.004 0.000 0.336 23 M C -0.848 175.356 176.300 -0.160 0.000 1.135 23 M CA 0.365 55.604 55.300 -0.102 0.000 1.145 23 M CB 0.150 32.737 32.600 -0.022 0.000 1.473 23 M HN 0.359 nan 8.290 nan 0.000 0.462 24 Y N 0.769 121.071 120.300 0.004 0.000 2.335 24 Y HA 0.390 4.942 4.550 0.004 0.000 0.323 24 Y C 0.267 176.169 175.900 0.004 0.000 1.224 24 Y CA -0.554 57.548 58.100 0.003 0.000 1.241 24 Y CB 0.999 39.461 38.460 0.003 0.000 1.235 24 Y HN 0.461 nan 8.280 nan 0.000 0.492 25 I N 2.862 123.549 120.570 0.196 0.000 2.416 25 I HA 0.122 4.294 4.170 0.004 0.000 0.288 25 I C -0.337 175.834 176.117 0.091 0.000 1.051 25 I CA -0.144 61.220 61.300 0.107 0.000 1.375 25 I CB 0.793 38.838 38.000 0.076 0.000 1.407 25 I HN 0.516 nan 8.210 nan 0.000 0.516 26 Q N 4.498 124.336 119.800 0.063 0.000 2.226 26 Q HA 0.361 4.703 4.340 0.004 0.000 0.256 26 Q C -0.897 175.119 176.000 0.026 0.000 0.962 26 Q CA -0.641 55.185 55.803 0.039 0.000 0.887 26 Q CB 1.562 30.320 28.738 0.034 0.000 1.282 26 Q HN 0.453 nan 8.270 nan 0.000 0.449 27 Q N 0.718 120.527 119.800 0.016 0.000 2.364 27 Q HA 0.140 4.482 4.340 0.004 0.000 0.267 27 Q C -0.527 175.480 176.000 0.012 0.000 0.999 27 Q CA 0.380 56.190 55.803 0.012 0.000 0.886 27 Q CB 0.356 29.097 28.738 0.005 0.000 1.243 27 Q HN 0.830 nan 8.270 nan 0.000 0.415 28 T N 0.435 114.997 114.554 0.013 0.000 1.015 28 T HA -0.244 4.108 4.350 0.004 0.000 0.718 28 T C -0.506 174.198 174.700 0.006 0.000 0.983 28 T CA 0.511 62.617 62.100 0.011 0.000 3.802 28 T CB -0.474 68.402 68.868 0.013 0.000 2.145 28 T HN 0.558 nan 8.240 nan 0.000 0.371 29 K N 4.798 125.201 120.400 0.005 0.000 2.205 29 K HA 0.420 4.743 4.320 0.004 0.000 0.279 29 K C -1.949 174.653 176.600 0.003 0.000 1.027 29 K CA -1.948 54.339 56.287 0.000 0.000 0.932 29 K CB 0.742 33.240 32.500 -0.004 0.000 1.032 29 K HN 0.479 nan 8.250 nan 0.000 0.466 30 P HA -0.018 nan 4.420 nan 0.000 0.266 30 P C 0.309 177.610 177.300 0.002 0.000 1.195 30 P CA 0.129 63.231 63.100 0.003 0.000 0.768 30 P CB 0.489 32.189 31.700 -0.001 0.000 0.838 31 L N 1.322 122.551 121.223 0.011 0.000 2.465 31 L HA -0.096 4.247 4.340 0.004 0.000 0.224 31 L C 2.201 179.074 176.870 0.005 0.000 1.145 31 L CA 1.340 56.190 54.840 0.017 0.000 0.834 31 L CB -1.101 40.980 42.059 0.037 0.000 0.944 31 L HN 0.513 nan 8.230 nan 0.000 0.451 32 T N -2.505 112.048 114.554 -0.002 0.000 2.821 32 T HA -0.140 4.212 4.350 0.004 0.000 0.267 32 T C 1.831 176.507 174.700 -0.041 0.000 1.046 32 T CA 0.597 62.686 62.100 -0.018 0.000 1.139 32 T CB -0.193 68.668 68.868 -0.011 0.000 0.871 32 T HN 0.057 nan 8.240 nan 0.000 0.454 33 L N 1.195 122.398 121.223 -0.033 0.000 2.109 33 L HA 0.389 4.731 4.340 0.004 0.000 0.207 33 L C 1.121 177.959 176.870 -0.054 0.000 1.086 33 L CA 1.351 56.166 54.840 -0.041 0.000 0.760 33 L CB -0.639 41.404 42.059 -0.028 0.000 0.910 33 L HN 0.526 nan 8.230 nan 0.000 0.437 34 E N -0.617 119.556 120.200 -0.045 0.000 2.378 34 E HA 0.210 4.563 4.350 0.004 0.000 0.282 34 E C -1.015 175.569 176.600 -0.025 0.000 0.910 34 E CA -0.505 55.865 56.400 -0.049 0.000 0.816 34 E CB 1.048 30.727 29.700 -0.036 0.000 1.359 34 E HN -0.126 nan 8.360 nan 0.000 0.397 35 R N 2.415 122.898 120.500 -0.027 0.000 2.239 35 R HA 0.331 4.674 4.340 0.004 0.000 0.332 35 R C -1.163 175.191 176.300 0.090 0.000 0.988 35 R CA -0.024 56.115 56.100 0.064 0.000 0.859 35 R CB 1.060 31.448 30.300 0.146 0.000 1.148 35 R HN 0.227 nan 8.270 nan 0.000 0.482 36 T N 5.695 120.280 114.554 0.052 0.000 2.806 36 T HA 0.463 4.816 4.350 0.004 0.000 0.290 36 T C -0.177 174.545 174.700 0.037 0.000 0.966 36 T CA -0.330 61.779 62.100 0.015 0.000 1.060 36 T CB 0.560 69.428 68.868 0.000 0.000 0.927 36 T HN 0.315 nan 8.240 nan 0.000 0.485 37 I N 3.496 124.082 120.570 0.028 0.000 2.498 37 I HA 0.322 4.494 4.170 0.004 0.000 0.290 37 I C -0.079 176.088 176.117 0.083 0.000 1.032 37 I CA -0.944 60.403 61.300 0.078 0.000 1.073 37 I CB 1.884 39.948 38.000 0.108 0.000 1.251 37 I HN 0.514 nan 8.210 nan 0.000 0.426 38 N N 6.703 125.423 118.700 0.033 0.000 2.430 38 N HA 0.439 5.181 4.740 0.004 0.000 0.265 38 N C -0.638 174.769 175.510 -0.172 0.000 1.100 38 N CA -0.202 52.781 53.050 -0.112 0.000 0.961 38 N CB 1.654 40.094 38.487 -0.078 0.000 1.075 38 N HN 0.430 nan 8.380 nan 0.000 0.478 39 L N 2.726 123.767 121.223 -0.302 0.000 2.334 39 L HA 0.522 4.864 4.340 0.004 0.000 0.272 39 L C -0.717 176.001 176.870 -0.254 0.000 1.020 39 L CA -0.836 53.916 54.840 -0.147 0.000 0.812 39 L CB 0.837 42.868 42.059 -0.045 0.000 1.264 39 L HN 0.399 nan 8.230 nan 0.000 0.439 40 Y N 0.219 120.741 120.300 0.369 0.000 2.576 40 Y HA 0.441 4.993 4.550 0.004 0.000 0.346 40 Y C -2.284 173.685 175.900 0.115 0.000 1.018 40 Y CA -2.629 55.647 58.100 0.293 0.000 1.050 40 Y CB 1.292 39.858 38.460 0.176 0.000 1.280 40 Y HN 0.377 nan 8.280 nan 0.000 0.474 41 P HA -0.067 nan 4.420 nan 0.000 0.266 41 P C 0.700 177.964 177.300 -0.061 0.000 1.193 41 P CA 0.052 62.981 63.100 -0.284 0.000 0.770 41 P CB 0.718 32.311 31.700 -0.179 0.000 0.836 42 L N 4.003 125.147 121.223 -0.131 0.000 2.081 42 L HA -0.185 4.158 4.340 0.004 0.000 0.212 42 L C 1.825 178.737 176.870 0.071 0.000 1.080 42 L CA 2.620 57.474 54.840 0.023 0.000 0.754 42 L CB -1.716 40.248 42.059 -0.157 0.000 0.893 42 L HN 0.445 nan 8.230 nan 0.000 0.433 43 T N -3.913 110.612 114.554 -0.047 0.000 3.113 43 T HA -0.040 4.312 4.350 0.004 0.000 0.263 43 T C 1.535 176.177 174.700 -0.097 0.000 1.143 43 T CA 0.924 62.997 62.100 -0.045 0.000 1.090 43 T CB -0.678 68.154 68.868 -0.061 0.000 0.922 43 T HN 0.305 nan 8.240 nan 0.000 0.521 44 N N 0.625 119.198 118.700 -0.211 0.000 2.494 44 N HA 0.093 4.836 4.740 0.004 0.000 0.182 44 N C -0.878 174.278 175.510 -0.590 0.000 1.076 44 N CA 0.412 53.188 53.050 -0.457 0.000 0.908 44 N CB -0.133 37.948 38.487 -0.677 0.000 0.967 44 N HN 0.570 nan 8.380 nan 0.000 0.449 45 Y N -0.528 119.783 120.300 0.019 0.000 2.328 45 Y HA 0.424 4.976 4.550 0.003 0.000 0.336 45 Y C 0.502 176.486 175.900 0.139 0.000 0.960 45 Y CA -1.225 56.917 58.100 0.070 0.000 1.134 45 Y CB 1.304 39.889 38.460 0.208 0.000 1.166 45 Y HN -0.195 nan 8.280 nan 0.000 0.464 46 T N 0.408 115.101 114.554 0.232 0.000 2.907 46 T HA 0.858 5.211 4.350 0.004 0.000 0.290 46 T C -0.973 173.952 174.700 0.376 0.000 1.066 46 T CA -0.907 61.334 62.100 0.235 0.000 1.012 46 T CB 1.851 70.746 68.868 0.045 0.000 1.184 46 T HN 0.457 nan 8.240 nan 0.000 0.522 47 F N -1.457 118.590 119.950 0.161 0.000 2.613 47 F HA 0.919 5.448 4.527 0.003 0.000 0.314 47 F C -0.072 175.793 175.800 0.108 0.000 1.075 47 F CA -1.077 57.034 58.000 0.184 0.000 0.945 47 F CB 1.292 40.450 39.000 0.262 0.000 1.310 47 F HN 0.954 nan 8.300 nan 0.000 0.467 48 G N -0.084 108.845 108.800 0.215 0.000 3.016 48 G HA2 0.596 4.558 3.960 0.004 0.000 0.270 48 G HA3 0.596 4.558 3.960 0.004 0.000 0.270 48 G C -1.663 173.367 174.900 0.218 0.000 1.352 48 G CA -1.065 44.091 45.100 0.094 0.000 1.060 48 G HN 0.729 nan 8.290 nan 0.000 0.538 49 T N 0.503 115.136 114.554 0.131 0.000 2.807 49 T HA 0.522 4.874 4.350 0.004 0.000 0.279 49 T C 0.082 174.840 174.700 0.097 0.000 0.993 49 T CA -0.566 61.618 62.100 0.140 0.000 0.970 49 T CB 1.407 70.335 68.868 0.100 0.000 0.950 49 T HN 0.721 nan 8.240 nan 0.000 0.441 50 K N 1.718 122.173 120.400 0.092 0.000 2.307 50 K HA 0.633 4.955 4.320 0.004 0.000 0.239 50 K C -0.626 175.993 176.600 0.030 0.000 1.083 50 K CA -1.073 55.247 56.287 0.055 0.000 0.913 50 K CB 0.987 33.517 32.500 0.051 0.000 1.322 50 K HN 0.188 nan 8.250 nan 0.000 0.514 51 E N 1.416 121.620 120.200 0.006 0.000 2.415 51 E HA 0.144 4.496 4.350 0.004 0.000 0.262 51 E C -2.202 174.350 176.600 -0.080 0.000 1.038 51 E CA -1.779 54.606 56.400 -0.024 0.000 0.921 51 E CB -0.027 29.659 29.700 -0.022 0.000 0.950 51 E HN 0.376 nan 8.360 nan 0.000 0.438 52 P HA -0.015 nan 4.420 nan 0.000 0.266 52 P C -0.504 176.498 177.300 -0.497 0.000 1.195 52 P CA -0.050 62.861 63.100 -0.314 0.000 0.768 52 P CB 0.340 31.776 31.700 -0.440 0.000 0.838 53 L N 4.975 125.999 121.223 -0.331 0.000 2.316 53 L HA 0.409 4.751 4.340 0.004 0.000 0.280 53 L C -1.257 175.511 176.870 -0.170 0.000 1.006 53 L CA -0.640 54.056 54.840 -0.240 0.000 0.836 53 L CB 0.052 42.081 42.059 -0.050 0.000 1.221 53 L HN 0.190 nan 8.230 nan 0.000 0.418 54 Y N 2.574 122.904 120.300 0.051 0.000 2.299 54 Y HA 0.391 4.942 4.550 0.001 0.000 0.326 54 Y C 0.785 176.686 175.900 0.003 0.000 1.164 54 Y CA -0.649 57.456 58.100 0.008 0.000 1.234 54 Y CB 0.527 38.978 38.460 -0.016 0.000 1.219 54 Y HN 0.462 nan 8.280 nan 0.000 0.497 55 E N 2.202 122.482 120.200 0.133 0.000 2.376 55 E HA -0.014 4.339 4.350 0.004 0.000 0.266 55 E C 0.455 177.068 176.600 0.022 0.000 1.009 55 E CA 0.062 56.484 56.400 0.037 0.000 0.902 55 E CB 0.867 30.540 29.700 -0.044 0.000 0.972 55 E HN 0.675 nan 8.360 nan 0.000 0.439 56 K N 1.354 121.755 120.400 0.002 0.000 2.148 56 K HA -0.069 4.254 4.320 0.004 0.000 0.204 56 K C 0.064 176.641 176.600 -0.038 0.000 1.050 56 K CA 0.935 57.216 56.287 -0.010 0.000 0.942 56 K CB 0.282 32.773 32.500 -0.014 0.000 0.724 56 K HN 0.399 nan 8.250 nan 0.000 0.446 57 D N -1.173 119.189 120.400 -0.063 0.000 2.350 57 D HA 0.067 4.710 4.640 0.004 0.000 0.245 57 D C 0.160 176.400 176.300 -0.101 0.000 1.036 57 D CA -0.105 53.844 54.000 -0.086 0.000 0.848 57 D CB 2.033 42.763 40.800 -0.116 0.000 1.307 57 D HN -0.028 nan 8.370 nan 0.000 0.469 58 S N -0.541 115.103 115.700 -0.094 0.000 2.540 58 S HA 0.183 4.655 4.470 0.004 0.000 0.218 58 S C 0.552 175.089 174.600 -0.105 0.000 0.977 58 S CA -0.196 57.944 58.200 -0.102 0.000 0.918 58 S CB 0.033 63.183 63.200 -0.083 0.000 0.806 58 S HN 0.462 nan 8.310 nan 0.000 0.496 59 S N -0.868 114.773 115.700 -0.099 0.000 2.588 59 S HA 0.509 4.981 4.470 0.004 0.000 0.269 59 S C 0.418 174.970 174.600 -0.080 0.000 1.157 59 S CA -0.392 57.761 58.200 -0.079 0.000 0.824 59 S CB 0.981 64.155 63.200 -0.044 0.000 1.126 59 S HN -0.027 nan 8.310 nan 0.000 0.464 60 V N 1.371 121.261 119.914 -0.039 0.000 2.490 60 V HA -0.054 4.068 4.120 0.004 0.000 0.250 60 V C 2.867 179.028 176.094 0.113 0.000 1.061 60 V CA 2.426 64.729 62.300 0.006 0.000 1.064 60 V CB -1.432 30.452 31.823 0.101 0.000 0.670 60 V HN 1.004 nan 8.190 nan 0.000 0.461 61 A N -0.186 122.690 122.820 0.093 0.000 1.968 61 A HA 0.073 4.395 4.320 0.004 0.000 0.217 61 A C 2.335 179.963 177.584 0.073 0.000 1.169 61 A CA 1.619 53.727 52.037 0.119 0.000 0.638 61 A CB -0.465 18.576 19.000 0.068 0.000 0.812 61 A HN 0.534 nan 8.150 nan 0.000 0.446 62 A N -0.463 122.359 122.820 0.003 0.000 2.021 62 A HA 0.004 4.326 4.320 0.004 0.000 0.216 62 A C 2.166 179.708 177.584 -0.071 0.000 1.163 62 A CA 1.163 53.183 52.037 -0.028 0.000 0.676 62 A CB -0.417 18.557 19.000 -0.043 0.000 0.818 62 A HN 0.514 nan 8.150 nan 0.000 0.453 63 R N -1.273 119.136 120.500 -0.152 0.000 2.096 63 R HA -0.127 4.215 4.340 0.004 0.000 0.235 63 R C 1.150 177.257 176.300 -0.320 0.000 1.127 63 R CA 1.821 57.738 56.100 -0.304 0.000 0.968 63 R CB -0.305 29.689 30.300 -0.511 0.000 0.861 63 R HN 0.462 nan 8.270 nan 0.000 0.440 64 F N 0.296 120.256 119.950 0.017 0.000 2.664 64 F HA 0.085 4.615 4.527 0.005 0.000 0.296 64 F C 2.407 178.164 175.800 -0.071 0.000 1.125 64 F CA 0.432 58.454 58.000 0.037 0.000 1.444 64 F CB -0.233 38.819 39.000 0.087 0.000 1.114 64 F HN 0.105 nan 8.300 nan 0.000 0.576 65 Q N 1.116 120.951 119.800 0.058 0.000 2.020 65 Q HA -0.148 4.194 4.340 0.004 0.000 0.198 65 Q C 2.427 178.390 176.000 -0.063 0.000 0.974 65 Q CA 1.670 57.450 55.803 -0.038 0.000 0.829 65 Q CB -0.222 28.504 28.738 -0.021 0.000 0.894 65 Q HN 0.281 nan 8.270 nan 0.000 0.433 66 R N -0.394 120.084 120.500 -0.037 0.000 2.091 66 R HA -0.160 4.182 4.340 0.004 0.000 0.238 66 R C 2.368 178.671 176.300 0.005 0.000 1.136 66 R CA 1.773 57.859 56.100 -0.024 0.000 0.959 66 R CB -0.373 29.910 30.300 -0.029 0.000 0.856 66 R HN 0.489 nan 8.270 nan 0.000 0.437 67 M N 0.227 119.847 119.600 0.034 0.000 2.108 67 M HA -0.246 4.236 4.480 0.004 0.000 0.261 67 M C 2.402 178.774 176.300 0.120 0.000 1.066 67 M CA 1.800 57.194 55.300 0.156 0.000 1.107 67 M CB -0.150 32.632 32.600 0.304 0.000 1.356 67 M HN 0.138 nan 8.290 nan 0.000 0.406 68 R N -0.041 120.297 120.500 -0.270 0.000 2.073 68 R HA -0.147 4.195 4.340 0.004 0.000 0.229 68 R C 1.834 178.035 176.300 -0.165 0.000 1.120 68 R CA 1.928 57.601 56.100 -0.711 0.000 0.967 68 R CB -0.177 29.515 30.300 -1.014 0.000 0.862 68 R HN 0.487 nan 8.270 nan 0.000 0.436 69 E N 0.156 120.303 120.200 -0.087 0.000 2.077 69 E HA -0.196 4.157 4.350 0.004 0.000 0.193 69 E C 1.878 178.508 176.600 0.049 0.000 0.989 69 E CA 1.591 57.984 56.400 -0.012 0.000 0.800 69 E CB 0.082 29.772 29.700 -0.018 0.000 0.746 69 E HN 0.451 nan 8.360 nan 0.000 0.452 70 E N -0.152 120.096 120.200 0.079 0.000 2.107 70 E HA -0.157 4.195 4.350 0.004 0.000 0.191 70 E C 1.782 178.477 176.600 0.157 0.000 0.982 70 E CA 0.517 56.978 56.400 0.102 0.000 0.809 70 E CB -0.108 29.653 29.700 0.102 0.000 0.756 70 E HN 0.206 nan 8.360 nan 0.000 0.459 71 F N 2.270 122.288 119.950 0.113 0.000 2.171 71 F HA -0.196 4.333 4.527 0.003 0.000 0.300 71 F C 1.600 177.477 175.800 0.130 0.000 1.090 71 F CA 1.448 59.555 58.000 0.178 0.000 1.293 71 F CB 0.128 39.349 39.000 0.370 0.000 1.013 71 F HN -0.105 nan 8.300 nan 0.000 0.486 72 D N 0.081 120.625 120.400 0.240 0.000 2.219 72 D HA -0.120 4.522 4.640 0.004 0.000 0.205 72 D C 1.991 178.300 176.300 0.014 0.000 0.970 72 D CA 1.187 55.262 54.000 0.125 0.000 0.851 72 D CB -0.096 40.778 40.800 0.124 0.000 0.943 72 D HN 0.378 nan 8.370 nan 0.000 0.488 73 K N -0.431 119.973 120.400 0.006 0.000 2.262 73 K HA 0.210 4.532 4.320 0.004 0.000 0.200 73 K C 1.743 178.320 176.600 -0.038 0.000 1.058 73 K CA 0.394 56.675 56.287 -0.010 0.000 0.974 73 K CB 0.748 33.253 32.500 0.009 0.000 0.910 73 K HN 0.175 nan 8.250 nan 0.000 0.484 74 I N -3.710 116.829 120.570 -0.052 0.000 4.225 74 I HA 0.404 4.577 4.170 0.004 0.000 0.327 74 I C 0.458 176.508 176.117 -0.112 0.000 1.422 74 I CA -0.425 60.842 61.300 -0.055 0.000 1.150 74 I CB 0.885 38.880 38.000 -0.008 0.000 1.192 74 I HN 0.145 nan 8.210 nan 0.000 0.440 75 G N 2.546 111.180 108.800 -0.276 0.000 2.693 75 G HA2 -0.287 3.676 3.960 0.004 0.000 0.226 75 G HA3 -0.287 3.676 3.960 0.004 0.000 0.226 75 G C -0.254 174.495 174.900 -0.251 0.000 1.354 75 G CA -0.017 44.773 45.100 -0.517 0.000 0.873 75 G HN 0.515 nan 8.290 nan 0.000 0.562 76 M N 0.795 120.368 119.600 -0.045 0.000 2.248 76 M HA 0.189 4.672 4.480 0.004 0.000 0.343 76 M C 1.074 177.532 176.300 0.263 0.000 1.243 76 M CA 0.132 55.648 55.300 0.360 0.000 1.025 76 M CB 0.228 33.040 32.600 0.354 0.000 1.759 76 M HN 0.706 nan 8.290 nan 0.000 0.452 77 R N 5.130 125.813 120.500 0.305 0.000 2.438 77 R HA 0.261 4.604 4.340 0.004 0.000 0.287 77 R C -1.048 175.349 176.300 0.161 0.000 1.077 77 R CA -0.140 56.081 56.100 0.202 0.000 1.034 77 R CB 0.663 31.082 30.300 0.198 0.000 0.993 77 R HN 0.747 nan 8.270 nan 0.000 0.459 78 R N 2.886 123.449 120.500 0.104 0.000 2.360 78 R HA 0.229 4.571 4.340 0.004 0.000 0.318 78 R C -0.774 175.528 176.300 0.005 0.000 0.950 78 R CA -0.620 55.514 56.100 0.058 0.000 0.837 78 R CB 1.979 32.322 30.300 0.072 0.000 1.165 78 R HN 0.736 nan 8.270 nan 0.000 0.458 79 T N -1.053 113.474 114.554 -0.045 0.000 2.856 79 T HA 0.608 4.961 4.350 0.004 0.000 0.283 79 T C 0.050 174.703 174.700 -0.078 0.000 1.008 79 T CA -0.832 61.236 62.100 -0.053 0.000 0.997 79 T CB 1.752 70.592 68.868 -0.047 0.000 0.992 79 T HN 0.304 nan 8.240 nan 0.000 0.454 80 V N -0.497 119.395 119.914 -0.037 0.000 2.656 80 V HA 0.832 4.954 4.120 0.004 0.000 0.307 80 V C -0.874 175.223 176.094 0.005 0.000 1.051 80 V CA -0.939 61.379 62.300 0.029 0.000 0.893 80 V CB 1.612 33.489 31.823 0.089 0.000 0.999 80 V HN 1.072 nan 8.190 nan 0.000 0.426 81 E N 2.044 122.275 120.200 0.050 0.000 2.317 81 E HA 0.716 5.068 4.350 0.004 0.000 0.270 81 E C -0.489 176.130 176.600 0.031 0.000 0.885 81 E CA -0.767 55.625 56.400 -0.013 0.000 0.760 81 E CB 2.583 32.248 29.700 -0.058 0.000 1.227 81 E HN 1.127 nan 8.360 nan 0.000 0.434 82 G N 0.597 109.362 108.800 -0.059 0.000 2.415 82 G HA2 0.509 4.471 3.960 0.004 0.000 0.327 82 G HA3 0.509 4.471 3.960 0.004 0.000 0.327 82 G C -0.936 173.916 174.900 -0.080 0.000 1.182 82 G CA -0.394 44.668 45.100 -0.063 0.000 0.924 82 G HN 0.245 nan 8.290 nan 0.000 0.470 83 V N 3.063 122.955 119.914 -0.037 0.000 2.357 83 V HA 0.376 4.498 4.120 0.004 0.000 0.284 83 V C -0.674 175.384 176.094 -0.061 0.000 1.018 83 V CA -0.687 61.583 62.300 -0.051 0.000 0.841 83 V CB 1.082 32.900 31.823 -0.009 0.000 0.991 83 V HN 0.511 nan 8.190 nan 0.000 0.437 84 L N 6.834 127.998 121.223 -0.098 0.000 2.287 84 L HA 0.615 4.957 4.340 0.004 0.000 0.287 84 L C -0.318 176.480 176.870 -0.121 0.000 1.022 84 L CA 0.064 54.845 54.840 -0.100 0.000 0.814 84 L CB 1.370 43.345 42.059 -0.140 0.000 1.217 84 L HN 0.463 nan 8.230 nan 0.000 0.420 85 I N 4.127 124.630 120.570 -0.112 0.000 2.433 85 I HA 0.683 4.856 4.170 0.004 0.000 0.292 85 I C -0.018 176.028 176.117 -0.118 0.000 1.001 85 I CA -0.865 60.352 61.300 -0.138 0.000 1.119 85 I CB 1.985 39.858 38.000 -0.212 0.000 1.289 85 I HN 0.413 nan 8.210 nan 0.000 0.438 86 V N 2.105 121.974 119.914 -0.074 0.000 3.182 86 V HA 0.737 4.859 4.120 0.004 0.000 0.311 86 V C -1.043 175.110 176.094 0.099 0.000 1.221 86 V CA -0.571 61.746 62.300 0.028 0.000 1.060 86 V CB 1.911 33.740 31.823 0.010 0.000 1.164 86 V HN 0.931 nan 8.190 nan 0.000 0.466 87 H N -1.281 117.819 119.070 0.050 0.000 2.865 87 H HA 0.819 5.378 4.556 0.004 0.000 0.372 87 H C -1.119 174.130 175.328 -0.133 0.000 1.173 87 H CA -0.654 55.415 56.048 0.036 0.000 1.147 87 H CB 2.297 32.174 29.762 0.192 0.000 1.805 87 H HN 0.831 nan 8.280 nan 0.000 0.553 88 E N 1.790 121.835 120.200 -0.257 0.000 2.283 88 E HA 0.153 4.505 4.350 0.004 0.000 0.258 88 E C -0.803 175.735 176.600 -0.103 0.000 0.893 88 E CA -0.831 55.313 56.400 -0.426 0.000 0.798 88 E CB 0.444 29.800 29.700 -0.573 0.000 1.242 88 E HN 0.866 nan 8.360 nan 0.000 0.414 89 H N 3.308 122.445 119.070 0.111 0.000 2.692 89 H HA -0.193 4.365 4.556 0.004 0.000 0.316 89 H C 0.235 175.586 175.328 0.039 0.000 1.176 89 H CA 1.216 57.333 56.048 0.113 0.000 1.142 89 H CB -1.250 28.546 29.762 0.056 0.000 1.475 89 H HN 0.799 nan 8.280 nan 0.000 0.423 90 R N -2.620 117.941 120.500 0.101 0.000 3.963 90 R HA -0.184 4.159 4.340 0.004 0.000 0.394 90 R C -0.285 175.600 176.300 -0.690 0.000 1.131 90 R CA 1.106 56.742 56.100 -0.774 0.000 1.059 90 R CB -1.451 28.445 30.300 -0.673 0.000 1.614 90 R HN 0.296 nan 8.270 nan 0.000 0.546 91 L N 1.574 122.759 121.223 -0.062 0.000 2.287 91 L HA 0.456 4.798 4.340 0.004 0.000 0.287 91 L C -2.159 174.893 176.870 0.304 0.000 1.022 91 L CA -2.283 52.637 54.840 0.133 0.000 0.814 91 L CB 1.396 43.643 42.059 0.313 0.000 1.217 91 L HN -0.306 nan 8.230 nan 0.000 0.420 92 P HA 0.161 nan 4.420 nan 0.000 0.271 92 P C -1.211 176.136 177.300 0.078 0.000 1.216 92 P CA 0.021 63.194 63.100 0.121 0.000 0.771 92 P CB 0.507 32.147 31.700 -0.099 0.000 0.864 93 H N -0.147 118.855 119.070 -0.113 0.000 2.637 93 H HA 0.487 5.045 4.556 0.004 0.000 0.363 93 H C -0.533 174.697 175.328 -0.163 0.000 1.131 93 H CA -0.816 55.142 56.048 -0.151 0.000 1.183 93 H CB 1.238 30.927 29.762 -0.121 0.000 1.637 93 H HN 0.013 nan 8.280 nan 0.000 0.531 94 V N 3.717 123.572 119.914 -0.098 0.000 2.532 94 V HA 0.238 4.360 4.120 0.004 0.000 0.295 94 V C 0.125 176.147 176.094 -0.120 0.000 1.041 94 V CA -0.852 61.374 62.300 -0.123 0.000 0.926 94 V CB 1.431 33.161 31.823 -0.155 0.000 0.992 94 V HN 0.519 nan 8.190 nan 0.000 0.457 95 L N 5.647 126.790 121.223 -0.134 0.000 2.290 95 L HA 0.509 4.852 4.340 0.004 0.000 0.284 95 L C -0.525 176.259 176.870 -0.144 0.000 1.078 95 L CA -0.046 54.703 54.840 -0.151 0.000 0.815 95 L CB 0.638 42.562 42.059 -0.226 0.000 1.162 95 L HN 0.414 nan 8.230 nan 0.000 0.435 96 L N 4.289 125.458 121.223 -0.090 0.000 2.370 96 L HA 0.555 4.897 4.340 0.004 0.000 0.266 96 L C -0.568 176.315 176.870 0.021 0.000 1.002 96 L CA -0.765 54.072 54.840 -0.005 0.000 0.818 96 L CB 2.400 44.522 42.059 0.105 0.000 1.325 96 L HN 0.435 nan 8.230 nan 0.000 0.418 97 L N 2.188 123.426 121.223 0.026 0.000 2.292 97 L HA 0.414 4.756 4.340 0.004 0.000 0.284 97 L C -0.117 176.859 176.870 0.176 0.000 1.065 97 L CA 0.001 54.866 54.840 0.041 0.000 0.806 97 L CB 1.244 43.240 42.059 -0.105 0.000 1.175 97 L HN 0.569 nan 8.230 nan 0.000 0.431 98 Q N 4.127 124.001 119.800 0.123 0.000 2.341 98 Q HA 0.427 4.769 4.340 0.004 0.000 0.268 98 Q C -1.473 174.474 176.000 -0.089 0.000 1.013 98 Q CA -0.579 55.143 55.803 -0.134 0.000 0.798 98 Q CB 1.866 30.461 28.738 -0.238 0.000 1.253 98 Q HN 0.603 nan 8.270 nan 0.000 0.457 99 L N 4.108 125.236 121.223 -0.158 0.000 2.257 99 L HA 0.454 4.796 4.340 0.004 0.000 0.290 99 L C 0.417 177.258 176.870 -0.048 0.000 1.044 99 L CA 0.214 54.884 54.840 -0.283 0.000 0.810 99 L CB 0.701 42.532 42.059 -0.381 0.000 1.193 99 L HN 1.030 nan 8.230 nan 0.000 0.425 100 G N 3.581 112.328 108.800 -0.088 0.000 2.372 100 G HA2 -0.321 3.641 3.960 0.004 0.000 0.297 100 G HA3 -0.321 3.641 3.960 0.004 0.000 0.297 100 G C 0.652 175.477 174.900 -0.126 0.000 1.005 100 G CA 0.685 45.770 45.100 -0.025 0.000 1.173 100 G HN 0.984 nan 8.290 nan 0.000 0.511 101 T N -2.300 112.141 114.554 -0.189 0.000 12.481 101 T HA -0.428 3.924 4.350 0.004 0.000 0.418 101 T C 2.248 176.668 174.700 -0.467 0.000 1.450 101 T CA 3.183 65.134 62.100 -0.248 0.000 2.393 101 T CB -1.945 66.824 68.868 -0.165 0.000 2.837 101 T HN 2.103 nan 8.240 nan 0.000 0.792 102 T N -0.361 113.807 114.554 -0.644 0.000 3.001 102 T HA 0.484 4.836 4.350 0.004 0.000 0.251 102 T C 0.280 174.468 174.700 -0.853 0.000 1.040 102 T CA -0.327 61.319 62.100 -0.757 0.000 0.985 102 T CB -0.066 68.365 68.868 -0.728 0.000 1.011 102 T HN 0.451 nan 8.240 nan 0.000 0.509 103 F N 2.216 121.919 119.950 -0.413 0.000 2.335 103 F HA 0.603 5.132 4.527 0.003 0.000 0.365 103 F C -0.413 175.179 175.800 -0.346 0.000 1.122 103 F CA -2.127 55.708 58.000 -0.275 0.000 1.151 103 F CB -0.167 38.726 39.000 -0.177 0.000 1.282 103 F HN -0.054 nan 8.300 nan 0.000 0.513 104 F N 3.103 123.115 119.950 0.103 0.000 2.385 104 F HA 0.577 5.106 4.527 0.004 0.000 0.336 104 F C 0.208 176.065 175.800 0.094 0.000 1.100 104 F CA -0.787 57.279 58.000 0.111 0.000 1.116 104 F CB 1.492 40.592 39.000 0.166 0.000 1.166 104 F HN 0.383 nan 8.300 nan 0.000 0.511 105 K N 2.360 122.907 120.400 0.245 0.000 2.536 105 K HA 0.677 4.999 4.320 0.004 0.000 0.269 105 K C -1.900 174.716 176.600 0.026 0.000 0.965 105 K CA -0.911 55.440 56.287 0.107 0.000 0.860 105 K CB 1.658 34.201 32.500 0.072 0.000 1.423 105 K HN 0.579 nan 8.250 nan 0.000 0.438 106 L N 2.292 123.493 121.223 -0.038 0.000 2.418 106 L HA 0.404 4.746 4.340 0.004 0.000 0.265 106 L C -1.905 174.876 176.870 -0.149 0.000 1.143 106 L CA -2.078 52.704 54.840 -0.097 0.000 0.809 106 L CB 0.712 42.713 42.059 -0.096 0.000 1.124 106 L HN 0.613 nan 8.230 nan 0.000 0.456 107 P HA 0.275 nan 4.420 nan 0.000 0.271 107 P C -0.113 177.047 177.300 -0.233 0.000 1.216 107 P CA 0.203 63.140 63.100 -0.272 0.000 0.776 107 P CB 1.276 32.760 31.700 -0.359 0.000 0.881 108 G N 0.317 108.984 108.800 -0.220 0.000 2.350 108 G HA2 0.496 4.458 3.960 0.004 0.000 0.276 108 G HA3 0.496 4.458 3.960 0.004 0.000 0.276 108 G C -0.738 174.080 174.900 -0.136 0.000 1.313 108 G CA 0.276 45.274 45.100 -0.169 0.000 0.903 108 G HN 0.835 nan 8.290 nan 0.000 0.490 109 G N -1.294 107.447 108.800 -0.099 0.000 2.455 109 G HA2 0.484 4.446 3.960 0.004 0.000 0.223 109 G HA3 0.484 4.446 3.960 0.004 0.000 0.223 109 G C -1.554 173.314 174.900 -0.053 0.000 1.226 109 G CA -0.037 45.017 45.100 -0.076 0.000 0.948 109 G HN 0.785 nan 8.290 nan 0.000 0.478 110 E N 0.532 120.709 120.200 -0.039 0.000 2.167 110 E HA 0.507 4.859 4.350 0.004 0.000 0.284 110 E C -0.019 176.572 176.600 -0.016 0.000 1.016 110 E CA -0.323 56.066 56.400 -0.018 0.000 0.817 110 E CB 1.661 31.358 29.700 -0.004 0.000 1.080 110 E HN 0.350 nan 8.360 nan 0.000 0.397 111 L N 3.065 124.284 121.223 -0.007 0.000 2.452 111 L HA 0.128 4.471 4.340 0.004 0.000 0.267 111 L C 0.447 177.322 176.870 0.008 0.000 1.188 111 L CA -0.068 54.770 54.840 -0.003 0.000 0.821 111 L CB 0.290 42.353 42.059 0.007 0.000 1.102 111 L HN 0.511 nan 8.230 nan 0.000 0.470 112 N N 2.390 121.093 118.700 0.005 0.000 2.503 112 N HA 0.104 4.847 4.740 0.004 0.000 0.267 112 N C -1.784 173.737 175.510 0.018 0.000 1.214 112 N CA -1.047 52.009 53.050 0.011 0.000 0.959 112 N CB 0.564 39.054 38.487 0.006 0.000 1.142 112 N HN 0.385 nan 8.380 nan 0.000 0.455 113 P HA -0.136 nan 4.420 nan 0.000 0.217 113 P C 0.710 178.025 177.300 0.024 0.000 1.151 113 P CA 1.171 64.285 63.100 0.023 0.000 0.849 113 P CB 0.123 31.832 31.700 0.016 0.000 0.787 114 G N -1.205 107.606 108.800 0.019 0.000 3.605 114 G HA2 0.055 4.017 3.960 0.004 0.000 0.277 114 G HA3 0.055 4.017 3.960 0.004 0.000 0.277 114 G C -0.127 174.784 174.900 0.019 0.000 1.093 114 G CA -0.101 45.011 45.100 0.020 0.000 0.821 114 G HN 0.210 nan 8.290 nan 0.000 0.532 115 E N 0.909 121.120 120.200 0.018 0.000 2.216 115 E HA 0.246 4.599 4.350 0.004 0.000 0.279 115 E C -0.774 175.835 176.600 0.016 0.000 0.997 115 E CA -0.704 55.703 56.400 0.012 0.000 0.817 115 E CB 1.090 30.792 29.700 0.004 0.000 1.096 115 E HN 0.166 nan 8.360 nan 0.000 0.393 116 D N 2.871 123.277 120.400 0.009 0.000 2.443 116 D HA -0.066 4.577 4.640 0.004 0.000 0.239 116 D C 0.757 177.051 176.300 -0.011 0.000 1.136 116 D CA 0.557 54.563 54.000 0.009 0.000 0.879 116 D CB 0.929 41.730 40.800 0.002 0.000 1.195 116 D HN 0.448 nan 8.370 nan 0.000 0.443 117 E N 1.533 121.735 120.200 0.004 0.000 2.051 117 E HA -0.154 4.198 4.350 0.004 0.000 0.192 117 E C 1.905 178.395 176.600 -0.183 0.000 0.991 117 E CA 0.998 57.389 56.400 -0.015 0.000 0.799 117 E CB 0.084 29.858 29.700 0.123 0.000 0.748 117 E HN 0.354 nan 8.360 nan 0.000 0.449 118 V N 1.514 121.284 119.914 -0.240 0.000 2.323 118 V HA -0.176 3.947 4.120 0.004 0.000 0.244 118 V C 2.142 178.112 176.094 -0.207 0.000 1.041 118 V CA 1.459 63.537 62.300 -0.369 0.000 1.025 118 V CB -0.352 31.301 31.823 -0.282 0.000 0.656 118 V HN 0.160 nan 8.190 nan 0.000 0.451 119 E N 0.862 120.995 120.200 -0.111 0.000 2.085 119 E HA -0.173 4.179 4.350 0.004 0.000 0.194 119 E C 2.327 178.887 176.600 -0.067 0.000 0.994 119 E CA 1.551 57.914 56.400 -0.061 0.000 0.801 119 E CB -0.977 28.705 29.700 -0.030 0.000 0.743 119 E HN 0.580 nan 8.360 nan 0.000 0.453 120 G N 1.568 110.322 108.800 -0.075 0.000 2.459 120 G HA2 -0.266 3.696 3.960 0.004 0.000 0.217 120 G HA3 -0.266 3.696 3.960 0.004 0.000 0.217 120 G C 1.613 176.448 174.900 -0.109 0.000 1.183 120 G CA 1.017 46.074 45.100 -0.072 0.000 0.776 120 G HN 0.278 nan 8.290 nan 0.000 0.552 121 L N 0.773 121.898 121.223 -0.164 0.000 2.042 121 L HA 0.006 4.348 4.340 0.004 0.000 0.210 121 L C 2.708 179.432 176.870 -0.244 0.000 1.076 121 L CA 2.006 56.717 54.840 -0.215 0.000 0.749 121 L CB -0.556 41.326 42.059 -0.295 0.000 0.893 121 L HN 0.174 nan 8.230 nan 0.000 0.432 122 K N -0.770 119.526 120.400 -0.174 0.000 2.063 122 K HA -0.242 4.081 4.320 0.004 0.000 0.208 122 K C 2.282 178.857 176.600 -0.043 0.000 1.048 122 K CA 1.795 58.036 56.287 -0.077 0.000 0.928 122 K CB -0.303 32.234 32.500 0.062 0.000 0.713 122 K HN 0.368 nan 8.250 nan 0.000 0.442 123 R N 1.332 121.806 120.500 -0.042 0.000 2.073 123 R HA -0.122 4.220 4.340 0.004 0.000 0.234 123 R C 2.202 178.465 176.300 -0.063 0.000 1.134 123 R CA 1.251 57.339 56.100 -0.020 0.000 0.952 123 R CB -0.276 30.012 30.300 -0.020 0.000 0.850 123 R HN 0.112 nan 8.270 nan 0.000 0.433 124 L N 0.335 121.485 121.223 -0.121 0.000 2.093 124 L HA -0.150 4.192 4.340 0.004 0.000 0.208 124 L C 2.689 179.412 176.870 -0.245 0.000 1.085 124 L CA 0.798 55.544 54.840 -0.156 0.000 0.755 124 L CB -0.317 41.649 42.059 -0.155 0.000 0.904 124 L HN 0.245 nan 8.230 nan 0.000 0.435 125 M N -0.641 118.720 119.600 -0.398 0.000 2.108 125 M HA -0.179 4.303 4.480 0.004 0.000 0.261 125 M C 2.343 178.402 176.300 -0.400 0.000 1.066 125 M CA 1.930 56.795 55.300 -0.725 0.000 1.107 125 M CB -1.430 30.234 32.600 -1.561 0.000 1.356 125 M HN 0.233 nan 8.290 nan 0.000 0.406 126 T N -0.063 114.463 114.554 -0.045 0.000 2.812 126 T HA -0.103 4.249 4.350 0.004 0.000 0.264 126 T C 1.755 176.519 174.700 0.105 0.000 1.042 126 T CA 1.123 63.382 62.100 0.265 0.000 1.140 126 T CB -0.126 68.922 68.868 0.300 0.000 0.870 126 T HN 0.451 nan 8.240 nan 0.000 0.445 127 E N 0.445 120.647 120.200 0.004 0.000 2.118 127 E HA -0.068 4.284 4.350 0.004 0.000 0.195 127 E C 1.845 178.411 176.600 -0.056 0.000 0.992 127 E CA 1.018 57.403 56.400 -0.025 0.000 0.804 127 E CB -0.140 29.528 29.700 -0.055 0.000 0.741 127 E HN 0.511 nan 8.360 nan 0.000 0.458 128 I N -0.433 120.069 120.570 -0.113 0.000 3.708 128 I HA -0.041 4.131 4.170 0.004 0.000 0.302 128 I C 1.678 177.707 176.117 -0.146 0.000 1.255 128 I CA 0.402 61.589 61.300 -0.188 0.000 1.362 128 I CB 0.480 38.301 38.000 -0.297 0.000 1.100 128 I HN 0.014 nan 8.210 nan 0.000 0.434 129 L N -0.207 120.992 121.223 -0.039 0.000 2.993 129 L HA 0.356 4.698 4.340 0.004 0.000 0.264 129 L C 1.162 178.256 176.870 0.373 0.000 1.154 129 L CA -0.242 54.660 54.840 0.102 0.000 0.972 129 L CB 0.435 42.483 42.059 -0.018 0.000 1.373 129 L HN 0.118 nan 8.230 nan 0.000 0.564 130 G N 1.653 110.656 108.800 0.339 0.000 2.378 130 G HA2 0.287 4.250 3.960 0.004 0.000 0.255 130 G HA3 0.287 4.250 3.960 0.004 0.000 0.255 130 G C 0.302 175.320 174.900 0.198 0.000 1.270 130 G CA -0.305 45.001 45.100 0.343 0.000 0.876 130 G HN 0.282 nan 8.290 nan 0.000 0.521 131 R N 1.583 122.169 120.500 0.143 0.000 2.863 131 R HA 0.198 4.540 4.340 0.004 0.000 0.273 131 R C -0.032 176.298 176.300 0.050 0.000 1.057 131 R CA -0.131 56.015 56.100 0.077 0.000 1.191 131 R CB 0.568 30.879 30.300 0.018 0.000 1.104 131 R HN 0.464 nan 8.270 nan 0.000 0.519 132 Q N 0.661 120.480 119.800 0.033 0.000 2.263 132 Q HA 0.183 4.525 4.340 0.004 0.000 0.337 132 Q C -1.360 174.644 176.000 0.006 0.000 0.906 132 Q CA -0.253 55.564 55.803 0.023 0.000 1.124 132 Q CB 0.492 29.247 28.738 0.028 0.000 1.255 132 Q HN 0.777 nan 8.270 nan 0.000 0.435 138 D N 2.573 122.713 120.400 -0.433 0.000 2.185 138 D HA 0.345 4.988 4.640 0.004 0.000 0.247 138 D C -0.838 175.217 176.300 -0.407 0.000 1.027 138 D CA -0.031 53.753 54.000 -0.360 0.000 0.861 138 D CB 0.848 41.563 40.800 -0.142 0.000 1.202 138 D HN 0.308 nan 8.370 nan 0.000 0.453 139 W N 0.921 122.221 121.300 0.000 0.000 2.351 139 W HA 0.390 5.051 4.660 0.002 0.000 0.311 139 W C -0.032 176.483 176.519 -0.007 0.000 1.168 139 W CA -0.876 56.470 57.345 0.002 0.000 1.200 139 W CB 0.880 30.333 29.460 -0.012 0.000 1.221 139 W HN -0.050 nan 8.180 nan 0.000 0.519 140 V N 5.945 125.989 119.914 0.216 0.000 2.334 140 V HA 0.277 4.399 4.120 0.004 0.000 0.267 140 V C -0.015 176.155 176.094 0.126 0.000 1.040 140 V CA -0.556 61.823 62.300 0.131 0.000 0.866 140 V CB -0.079 31.803 31.823 0.099 0.000 1.019 140 V HN 0.401 nan 8.190 nan 0.000 0.468 141 I N 4.274 124.894 120.570 0.082 0.000 2.595 141 I HA 0.423 4.595 4.170 0.004 0.000 0.275 141 I C -0.195 175.957 176.117 0.059 0.000 1.092 141 I CA -0.082 61.245 61.300 0.045 0.000 1.145 141 I CB 1.283 39.234 38.000 -0.081 0.000 1.276 141 I HN 0.449 nan 8.210 nan 0.000 0.497 142 D N 2.844 123.311 120.400 0.112 0.000 2.469 142 D HA 0.162 4.804 4.640 0.004 0.000 0.213 142 D C -0.448 175.963 176.300 0.185 0.000 1.135 142 D CA 0.241 54.317 54.000 0.128 0.000 0.834 142 D CB 0.918 41.778 40.800 0.101 0.000 1.009 142 D HN 0.454 nan 8.370 nan 0.000 0.507 143 D N 0.259 120.805 120.400 0.244 0.000 2.696 143 D HA 0.168 4.810 4.640 0.004 0.000 0.251 143 D C -0.833 175.649 176.300 0.304 0.000 1.188 143 D CA -0.479 53.681 54.000 0.267 0.000 0.876 143 D CB 2.056 43.018 40.800 0.271 0.000 1.334 143 D HN -0.097 nan 8.370 nan 0.000 0.540 144 C N 3.829 123.234 119.300 0.175 0.000 2.514 144 C HA 0.436 4.898 4.460 0.004 0.000 0.392 144 C C 1.626 176.609 174.990 -0.011 0.000 1.294 144 C CA -0.369 58.576 59.018 -0.122 0.000 1.957 144 C CB -1.328 26.303 27.740 -0.180 0.000 2.541 144 C HN 0.816 nan 8.230 nan 0.000 0.569 145 I N 3.944 124.487 120.570 -0.044 0.000 3.790 145 I HA 0.555 4.727 4.170 0.004 0.000 0.305 145 I C 0.772 176.907 176.117 0.030 0.000 1.253 145 I CA 0.526 61.874 61.300 0.080 0.000 1.355 145 I CB 0.020 38.145 38.000 0.209 0.000 1.137 145 I HN 0.747 nan 8.210 nan 0.000 0.435 146 G N 0.806 109.581 108.800 -0.041 0.000 2.466 146 G HA2 0.332 4.295 3.960 0.004 0.000 0.291 146 G HA3 0.332 4.295 3.960 0.004 0.000 0.291 146 G C -2.191 172.655 174.900 -0.091 0.000 1.460 146 G CA -0.757 44.326 45.100 -0.028 0.000 0.791 146 G HN 0.091 nan 8.290 nan 0.000 0.505 147 N N -0.671 117.924 118.700 -0.176 0.000 2.238 147 N HA 0.616 5.358 4.740 0.004 0.000 0.302 147 N C -1.653 173.550 175.510 -0.512 0.000 1.072 147 N CA -0.303 52.542 53.050 -0.342 0.000 0.792 147 N CB 2.488 40.655 38.487 -0.534 0.000 1.425 147 N HN 0.490 nan 8.380 nan 0.000 0.478 148 W N 0.725 121.762 121.300 -0.440 0.000 2.915 148 W HA 0.530 5.192 4.660 0.004 0.000 0.337 148 W C -0.682 175.678 176.519 -0.265 0.000 1.102 148 W CA -0.548 56.673 57.345 -0.206 0.000 1.224 148 W CB 1.601 30.987 29.460 -0.123 0.000 1.416 148 W HN 0.230 nan 8.180 nan 0.000 0.503 149 W N 2.453 123.900 121.300 0.244 0.000 2.819 149 W HA 0.496 5.159 4.660 0.004 0.000 0.337 149 W C -0.384 176.228 176.519 0.155 0.000 1.077 149 W CA -1.299 56.153 57.345 0.178 0.000 1.226 149 W CB 2.306 31.812 29.460 0.078 0.000 1.419 149 W HN 0.074 nan 8.180 nan 0.000 0.502 150 R N 3.717 124.420 120.500 0.337 0.000 2.275 150 R HA 0.258 4.600 4.340 0.004 0.000 0.326 150 R C -1.738 174.627 176.300 0.108 0.000 0.973 150 R CA -1.517 54.700 56.100 0.195 0.000 0.854 150 R CB 1.626 32.016 30.300 0.150 0.000 1.156 150 R HN 0.027 nan 8.270 nan 0.000 0.487 151 P HA -0.025 nan 4.420 nan 0.000 0.219 151 P C -0.766 176.423 177.300 -0.185 0.000 1.150 151 P CA 0.940 64.030 63.100 -0.016 0.000 0.814 151 P CB 0.374 32.090 31.700 0.026 0.000 0.787 152 N N -2.151 116.422 118.700 -0.211 0.000 2.509 152 N HA 0.376 5.119 4.740 0.004 0.000 0.280 152 N C -1.046 174.206 175.510 -0.430 0.000 1.306 152 N CA -0.764 52.063 53.050 -0.372 0.000 0.782 152 N CB 0.725 39.092 38.487 -0.200 0.000 1.493 152 N HN -0.275 nan 8.380 nan 0.000 0.498 153 F N 1.108 120.962 119.950 -0.160 0.000 2.662 153 F HA 0.275 4.804 4.527 0.004 0.000 0.365 153 F C 0.110 175.473 175.800 -0.728 0.000 1.222 153 F CA 0.198 58.088 58.000 -0.183 0.000 1.315 153 F CB -0.732 38.251 39.000 -0.029 0.000 1.711 153 F HN 0.171 nan 8.300 nan 0.000 0.651 154 E N 0.266 119.977 120.200 -0.816 0.000 2.390 154 E HA 0.183 4.536 4.350 0.004 0.000 0.280 154 E C -2.076 174.188 176.600 -0.560 0.000 0.992 154 E CA -1.968 53.882 56.400 -0.916 0.000 0.790 154 E CB 2.060 31.540 29.700 -0.367 0.000 1.248 154 E HN -0.093 nan 8.360 nan 0.000 0.447 155 P HA -0.124 nan 4.420 nan 0.000 0.218 155 P C -2.134 175.162 177.300 -0.006 0.000 1.154 155 P CA 1.239 64.376 63.100 0.060 0.000 0.872 155 P CB -1.002 30.732 31.700 0.056 0.000 0.790 156 P HA 0.054 nan 4.420 nan 0.000 0.265 156 P C -0.382 176.769 177.300 -0.249 0.000 1.193 156 P CA 0.934 63.922 63.100 -0.187 0.000 0.765 156 P CB 0.208 31.832 31.700 -0.125 0.000 0.823 157 Q N 1.539 121.099 119.800 -0.401 0.000 2.423 157 Q HA 0.585 4.927 4.340 0.004 0.000 0.278 157 Q C -1.241 174.534 176.000 -0.375 0.000 1.097 157 Q CA -0.616 55.076 55.803 -0.186 0.000 0.809 157 Q CB 2.025 30.803 28.738 0.067 0.000 1.391 157 Q HN 0.398 nan 8.270 nan 0.000 0.428 158 Y N -0.044 120.373 120.300 0.195 0.000 2.524 158 Y HA 0.331 4.883 4.550 0.004 0.000 0.347 158 Y C -1.935 173.750 175.900 -0.359 0.000 1.005 158 Y CA -2.290 55.700 58.100 -0.182 0.000 1.025 158 Y CB 1.630 39.646 38.460 -0.741 0.000 1.275 158 Y HN 0.487 nan 8.280 nan 0.000 0.460 159 P HA 0.015 nan 4.420 nan 0.000 0.258 159 P C -1.354 175.968 177.300 0.037 0.000 1.403 159 P CA 0.713 63.383 63.100 -0.715 0.000 0.826 159 P CB -0.458 30.742 31.700 -0.833 0.000 1.414 160 Y N -3.075 117.336 120.300 0.184 0.000 2.656 160 Y HA 0.536 5.088 4.550 0.004 0.000 0.334 160 Y C -0.823 175.041 175.900 -0.060 0.000 1.179 160 Y CA -1.957 56.177 58.100 0.056 0.000 1.050 160 Y CB 0.254 38.672 38.460 -0.069 0.000 1.308 160 Y HN -0.364 nan 8.280 nan 0.000 0.456 161 I N 3.427 123.797 120.570 -0.334 0.000 2.322 161 I HA 0.360 4.532 4.170 0.004 0.000 0.292 161 I C -2.339 173.724 176.117 -0.090 0.000 1.060 161 I CA -1.752 59.299 61.300 -0.416 0.000 1.309 161 I CB 0.594 38.160 38.000 -0.723 0.000 1.415 161 I HN 0.362 nan 8.210 nan 0.000 0.492 162 P HA 0.107 nan 4.420 nan 0.000 0.269 162 P C -0.207 177.064 177.300 -0.049 0.000 1.209 162 P CA -0.367 62.731 63.100 -0.003 0.000 0.776 162 P CB 0.570 32.142 31.700 -0.212 0.000 0.876 163 A N 2.375 125.174 122.820 -0.036 0.000 2.587 163 A HA -0.033 4.289 4.320 0.004 0.000 0.233 163 A C 0.389 177.983 177.584 0.017 0.000 1.049 163 A CA 0.695 52.688 52.037 -0.073 0.000 0.754 163 A CB -1.171 17.822 19.000 -0.012 0.000 0.977 163 A HN 0.863 nan 8.150 nan 0.000 0.509 164 H N -1.315 117.710 119.070 -0.074 0.000 3.395 164 H HA -0.170 4.388 4.556 0.004 0.000 0.222 164 H C -0.351 174.938 175.328 -0.064 0.000 1.099 164 H CA 1.247 57.257 56.048 -0.063 0.000 1.182 164 H CB -1.930 27.801 29.762 -0.053 0.000 1.188 164 H HN 0.573 nan 8.280 nan 0.000 0.317 165 I N 1.834 122.396 120.570 -0.013 0.000 2.287 165 I HA 0.096 4.268 4.170 0.004 0.000 0.290 165 I C 1.469 177.549 176.117 -0.061 0.000 1.069 165 I CA 0.374 61.651 61.300 -0.038 0.000 1.237 165 I CB 1.081 39.045 38.000 -0.060 0.000 1.418 165 I HN 0.312 nan 8.210 nan 0.000 0.481 166 T N 1.845 116.382 114.554 -0.027 0.000 3.031 166 T HA 0.155 4.507 4.350 0.004 0.000 0.254 166 T C 0.750 175.459 174.700 0.015 0.000 1.060 166 T CA 0.360 62.449 62.100 -0.019 0.000 1.135 166 T CB 0.163 69.032 68.868 0.001 0.000 0.896 166 T HN 0.193 nan 8.240 nan 0.000 0.472 167 K N 2.980 123.408 120.400 0.046 0.000 2.540 167 K HA 0.398 4.720 4.320 0.004 0.000 0.218 167 K C -2.996 173.646 176.600 0.070 0.000 1.017 167 K CA -2.292 54.075 56.287 0.133 0.000 1.029 167 K CB 1.361 34.026 32.500 0.275 0.000 1.348 167 K HN 0.291 nan 8.250 nan 0.000 0.508 168 P HA 0.132 nan 4.420 nan 0.000 0.272 168 P C 0.243 177.603 177.300 0.099 0.000 1.230 168 P CA -0.314 62.825 63.100 0.066 0.000 0.788 168 P CB 1.050 32.855 31.700 0.174 0.000 0.949 169 K N 0.060 120.429 120.400 -0.052 0.000 2.356 169 K HA 0.125 4.447 4.320 0.004 0.000 0.195 169 K C 0.710 177.428 176.600 0.196 0.000 1.037 169 K CA 0.678 56.893 56.287 -0.119 0.000 1.014 169 K CB 0.537 32.670 32.500 -0.611 0.000 0.815 169 K HN 0.593 nan 8.250 nan 0.000 0.507 170 E N 0.100 120.431 120.200 0.218 0.000 2.321 170 E HA 0.150 4.502 4.350 0.004 0.000 0.278 170 E C -1.651 175.119 176.600 0.284 0.000 0.902 170 E CA -0.487 56.056 56.400 0.240 0.000 0.758 170 E CB 1.543 31.352 29.700 0.181 0.000 1.213 170 E HN 0.156 nan 8.360 nan 0.000 0.426 171 H N 4.321 123.441 119.070 0.084 0.000 2.587 171 H HA 0.357 4.915 4.556 0.004 0.000 0.325 171 H C -1.246 173.986 175.328 -0.161 0.000 1.012 171 H CA -0.817 55.142 56.048 -0.149 0.000 1.213 171 H CB 1.298 31.035 29.762 -0.041 0.000 1.431 171 H HN 0.297 nan 8.280 nan 0.000 0.492 172 K N 5.326 125.532 120.400 -0.324 0.000 2.235 172 K HA 0.252 4.574 4.320 0.004 0.000 0.266 172 K C -1.153 175.187 176.600 -0.434 0.000 0.980 172 K CA -0.763 55.350 56.287 -0.291 0.000 0.849 172 K CB 1.057 33.505 32.500 -0.087 0.000 1.098 172 K HN 0.530 nan 8.250 nan 0.000 0.445 173 K N 4.758 124.914 120.400 -0.407 0.000 2.345 173 K HA 0.347 4.669 4.320 0.004 0.000 0.255 173 K C -1.412 175.030 176.600 -0.263 0.000 0.934 173 K CA -0.814 55.236 56.287 -0.395 0.000 0.801 173 K CB 0.919 33.161 32.500 -0.430 0.000 1.137 173 K HN 0.354 nan 8.250 nan 0.000 0.424 174 L N 4.686 125.719 121.223 -0.316 0.000 2.325 174 L HA 0.559 4.901 4.340 0.004 0.000 0.278 174 L C -1.050 175.596 176.870 -0.372 0.000 1.023 174 L CA -0.110 54.620 54.840 -0.184 0.000 0.811 174 L CB 1.011 43.050 42.059 -0.033 0.000 1.249 174 L HN 0.537 nan 8.230 nan 0.000 0.431 175 F N 2.378 122.328 119.950 -0.001 0.000 2.576 175 F HA 0.528 5.057 4.527 0.004 0.000 0.313 175 F C -0.291 175.510 175.800 0.002 0.000 1.078 175 F CA -0.776 57.232 58.000 0.013 0.000 0.921 175 F CB 1.879 40.873 39.000 -0.010 0.000 1.232 175 F HN 0.181 nan 8.300 nan 0.000 0.459 176 L N 3.484 124.823 121.223 0.193 0.000 2.290 176 L HA 0.641 4.983 4.340 0.004 0.000 0.284 176 L C -1.068 175.845 176.870 0.073 0.000 1.078 176 L CA -0.297 54.577 54.840 0.058 0.000 0.815 176 L CB 0.711 42.705 42.059 -0.108 0.000 1.162 176 L HN 0.402 nan 8.230 nan 0.000 0.435 177 V N 5.368 125.309 119.914 0.044 0.000 2.334 177 V HA 0.332 4.454 4.120 0.004 0.000 0.281 177 V C -0.119 176.029 176.094 0.089 0.000 1.016 177 V CA -0.617 61.730 62.300 0.078 0.000 0.832 177 V CB 1.160 33.018 31.823 0.058 0.000 0.999 177 V HN 0.757 nan 8.190 nan 0.000 0.439 178 Q N 4.249 124.114 119.800 0.107 0.000 2.286 178 Q HA 0.540 4.882 4.340 0.004 0.000 0.257 178 Q C -0.802 175.296 176.000 0.163 0.000 0.941 178 Q CA -0.159 55.712 55.803 0.113 0.000 0.912 178 Q CB 1.547 30.346 28.738 0.103 0.000 1.192 178 Q HN 0.607 nan 8.270 nan 0.000 0.410 179 L N 2.333 123.664 121.223 0.180 0.000 2.343 179 L HA 0.261 4.604 4.340 0.004 0.000 0.275 179 L C 0.514 177.520 176.870 0.225 0.000 1.056 179 L CA -0.642 54.326 54.840 0.214 0.000 0.804 179 L CB 1.115 43.274 42.059 0.167 0.000 1.203 179 L HN 0.557 nan 8.230 nan 0.000 0.440 180 Q N 0.837 120.715 119.800 0.130 0.000 2.584 180 Q HA -0.048 4.294 4.340 0.004 0.000 0.218 180 Q C 0.869 176.777 176.000 -0.154 0.000 1.079 180 Q CA -0.013 55.784 55.803 -0.009 0.000 1.008 180 Q CB 0.661 29.354 28.738 -0.076 0.000 1.267 180 Q HN 0.575 nan 8.270 nan 0.000 0.586 181 E N 0.237 120.112 120.200 -0.542 0.000 2.160 181 E HA -0.173 4.179 4.350 0.004 0.000 0.195 181 E C -0.457 175.746 176.600 -0.661 0.000 0.991 181 E CA 1.252 57.025 56.400 -1.044 0.000 0.810 181 E CB 0.355 29.561 29.700 -0.824 0.000 0.742 181 E HN 0.219 nan 8.360 nan 0.000 0.466 182 K N -0.941 119.194 120.400 -0.441 0.000 2.501 182 K HA 0.620 4.943 4.320 0.004 0.000 0.252 182 K C -1.647 174.799 176.600 -0.256 0.000 0.934 182 K CA -0.511 55.496 56.287 -0.467 0.000 0.797 182 K CB 2.359 34.654 32.500 -0.342 0.000 1.270 182 K HN 0.017 nan 8.250 nan 0.000 0.431 183 A N 2.109 124.800 122.820 -0.215 0.000 2.515 183 A HA 0.703 5.025 4.320 0.004 0.000 0.298 183 A C -2.032 175.299 177.584 -0.423 0.000 1.059 183 A CA -0.661 51.204 52.037 -0.287 0.000 0.698 183 A CB 1.358 20.168 19.000 -0.316 0.000 1.289 183 A HN 0.533 nan 8.150 nan 0.000 0.404 184 L N 1.998 122.947 121.223 -0.457 0.000 2.325 184 L HA 0.867 5.209 4.340 0.004 0.000 0.281 184 L C -1.631 175.033 176.870 -0.343 0.000 1.004 184 L CA -0.381 54.272 54.840 -0.311 0.000 0.823 184 L CB 0.491 42.464 42.059 -0.144 0.000 1.236 184 L HN 0.547 nan 8.230 nan 0.000 0.415 185 F N 3.429 123.487 119.950 0.179 0.000 2.450 185 F HA 0.832 5.361 4.527 0.002 0.000 0.328 185 F C 0.503 176.415 175.800 0.186 0.000 1.068 185 F CA -0.466 57.645 58.000 0.186 0.000 1.007 185 F CB 1.621 40.735 39.000 0.191 0.000 1.251 185 F HN 0.599 nan 8.300 nan 0.000 0.492 186 A N 1.251 124.285 122.820 0.356 0.000 2.319 186 A HA 0.752 5.074 4.320 0.004 0.000 0.310 186 A C -1.458 176.247 177.584 0.202 0.000 1.152 186 A CA -0.627 51.561 52.037 0.251 0.000 0.783 186 A CB 0.798 19.893 19.000 0.158 0.000 1.184 186 A HN 0.508 nan 8.150 nan 0.000 0.474 187 V N 4.002 124.042 119.914 0.209 0.000 2.513 187 V HA 0.406 4.528 4.120 0.004 0.000 0.299 187 V C -2.376 173.777 176.094 0.099 0.000 1.035 187 V CA -2.020 60.336 62.300 0.093 0.000 0.889 187 V CB 1.700 33.529 31.823 0.011 0.000 0.988 187 V HN 0.765 nan 8.190 nan 0.000 0.440 188 P HA 0.051 nan 4.420 nan 0.000 0.265 188 P C 0.650 178.024 177.300 0.124 0.000 1.187 188 P CA 0.053 63.194 63.100 0.069 0.000 0.766 188 P CB 0.634 32.378 31.700 0.074 0.000 0.820 189 K N 3.154 123.597 120.400 0.072 0.000 2.211 189 K HA -0.185 4.137 4.320 0.004 0.000 0.204 189 K C 1.285 177.924 176.600 0.065 0.000 1.047 189 K CA 1.453 57.786 56.287 0.076 0.000 0.935 189 K CB -0.147 32.380 32.500 0.045 0.000 0.728 189 K HN 0.493 nan 8.250 nan 0.000 0.452 190 N N -0.702 118.017 118.700 0.032 0.000 2.467 190 N HA -0.104 4.638 4.740 0.004 0.000 0.184 190 N C -0.276 175.141 175.510 -0.155 0.000 1.106 190 N CA 0.485 53.499 53.050 -0.060 0.000 0.892 190 N CB -0.073 38.342 38.487 -0.119 0.000 0.969 190 N HN 0.076 nan 8.380 nan 0.000 0.454 191 Y N 0.404 120.685 120.300 -0.031 0.000 2.496 191 Y HA 0.457 5.008 4.550 0.002 0.000 0.331 191 Y C 0.438 176.314 175.900 -0.039 0.000 1.140 191 Y CA -0.926 57.143 58.100 -0.052 0.000 1.166 191 Y CB 1.579 39.986 38.460 -0.088 0.000 1.249 191 Y HN -0.199 nan 8.280 nan 0.000 0.479 192 K N 1.485 121.951 120.400 0.109 0.000 2.318 192 K HA 0.611 4.933 4.320 0.004 0.000 0.249 192 K C -2.043 174.479 176.600 -0.131 0.000 0.942 192 K CA -0.886 55.412 56.287 0.018 0.000 0.808 192 K CB 1.371 33.914 32.500 0.071 0.000 1.189 192 K HN 0.557 nan 8.250 nan 0.000 0.428 193 L N 5.490 126.436 121.223 -0.462 0.000 2.272 193 L HA 0.453 4.795 4.340 0.004 0.000 0.289 193 L C -0.906 175.846 176.870 -0.197 0.000 1.032 193 L CA -0.381 54.175 54.840 -0.473 0.000 0.810 193 L CB 1.252 42.770 42.059 -0.903 0.000 1.205 193 L HN 0.509 nan 8.230 nan 0.000 0.422 194 V N 2.161 122.053 119.914 -0.037 0.000 3.158 194 V HA 1.036 5.158 4.120 0.004 0.000 0.315 194 V C -0.442 175.662 176.094 0.017 0.000 1.148 194 V CA -0.436 61.900 62.300 0.061 0.000 1.042 194 V CB 1.606 33.540 31.823 0.184 0.000 1.101 194 V HN 0.987 nan 8.190 nan 0.000 0.448 195 A N 1.107 123.949 122.820 0.036 0.000 2.375 195 A HA 0.940 5.263 4.320 0.004 0.000 0.291 195 A C -0.187 177.417 177.584 0.032 0.000 1.160 195 A CA -0.088 51.967 52.037 0.031 0.000 0.747 195 A CB 0.868 19.902 19.000 0.056 0.000 1.170 195 A HN 2.179 nan 8.150 nan 0.000 0.458 196 A N 4.818 127.561 122.820 -0.128 0.000 2.288 196 A HA 0.853 5.176 4.320 0.004 0.000 0.320 196 A C -2.715 174.543 177.584 -0.542 0.000 1.217 196 A CA -1.813 50.020 52.037 -0.340 0.000 0.840 196 A CB 0.507 19.183 19.000 -0.540 0.000 1.179 196 A HN 0.544 nan 8.150 nan 0.000 0.504 197 P HA 0.138 nan 4.420 nan 0.000 0.274 197 P C 0.834 177.611 177.300 -0.873 0.000 1.231 197 P CA -0.282 62.069 63.100 -1.249 0.000 0.790 197 P CB 0.775 31.421 31.700 -1.757 0.000 0.951 198 L N 1.385 122.272 121.223 -0.560 0.000 2.187 198 L HA -0.180 4.162 4.340 0.004 0.000 0.213 198 L C 2.333 179.113 176.870 -0.151 0.000 1.100 198 L CA 1.664 56.350 54.840 -0.257 0.000 0.765 198 L CB -1.002 41.020 42.059 -0.061 0.000 0.904 198 L HN 0.384 nan 8.230 nan 0.000 0.437 199 F N -0.642 119.256 119.950 -0.087 0.000 2.407 199 F HA -0.021 4.509 4.527 0.004 0.000 0.299 199 F C 2.108 177.913 175.800 0.009 0.000 1.097 199 F CA 0.494 58.485 58.000 -0.016 0.000 1.422 199 F CB -0.715 38.271 39.000 -0.024 0.000 1.067 199 F HN -0.014 nan 8.300 nan 0.000 0.539 200 E N 0.997 121.007 120.200 -0.317 0.000 2.230 200 E HA 0.012 4.364 4.350 0.004 0.000 0.192 200 E C 2.158 178.673 176.600 -0.142 0.000 0.987 200 E CA 0.603 56.903 56.400 -0.167 0.000 0.841 200 E CB -0.075 29.450 29.700 -0.292 0.000 0.783 200 E HN 0.500 nan 8.360 nan 0.000 0.481 201 L N 0.014 121.071 121.223 -0.278 0.000 2.209 201 L HA -0.017 4.326 4.340 0.004 0.000 0.207 201 L C 1.024 177.896 176.870 0.003 0.000 1.094 201 L CA -0.005 54.678 54.840 -0.262 0.000 0.790 201 L CB -0.235 41.611 42.059 -0.354 0.000 0.932 201 L HN 0.157 nan 8.230 nan 0.000 0.447 202 Y N 2.581 122.853 120.300 -0.046 0.000 2.721 202 Y HA -0.122 4.430 4.550 0.003 0.000 0.329 202 Y C 0.538 176.466 175.900 0.046 0.000 1.211 202 Y CA -0.132 57.980 58.100 0.020 0.000 1.512 202 Y CB -0.233 38.257 38.460 0.051 0.000 1.249 202 Y HN 0.168 nan 8.280 nan 0.000 0.549 203 D N 3.490 123.599 120.400 -0.484 0.000 2.772 203 D HA -0.266 4.376 4.640 0.004 0.000 0.233 203 D C -0.776 175.446 176.300 -0.130 0.000 1.143 203 D CA 1.088 54.849 54.000 -0.399 0.000 0.700 203 D CB -1.165 39.306 40.800 -0.548 0.000 1.076 203 D HN 0.602 nan 8.370 nan 0.000 0.430 204 N N -1.019 117.658 118.700 -0.037 0.000 2.646 204 N HA 0.414 5.156 4.740 0.004 0.000 0.303 204 N C 0.974 176.527 175.510 0.072 0.000 1.921 204 N CA 0.402 53.481 53.050 0.048 0.000 0.872 204 N CB 0.307 38.880 38.487 0.145 0.000 1.327 204 N HN 0.091 nan 8.380 nan 0.000 0.492 205 A N 0.690 123.519 122.820 0.015 0.000 1.940 205 A HA -0.009 4.313 4.320 0.004 0.000 0.219 205 A C -0.461 177.113 177.584 -0.016 0.000 1.176 205 A CA 1.270 53.309 52.037 0.004 0.000 0.631 205 A CB -1.004 17.989 19.000 -0.013 0.000 0.814 205 A HN 0.333 nan 8.150 nan 0.000 0.446 206 P HA -0.160 nan 4.420 nan 0.000 0.216 206 P C 1.706 178.935 177.300 -0.118 0.000 1.157 206 P CA 1.977 65.044 63.100 -0.055 0.000 0.880 206 P CB -0.339 31.333 31.700 -0.047 0.000 0.791 207 G N -2.813 105.871 108.800 -0.192 0.000 2.430 207 G HA2 -0.166 3.797 3.960 0.004 0.000 0.216 207 G HA3 -0.166 3.797 3.960 0.004 0.000 0.216 207 G C 0.610 175.059 174.900 -0.753 0.000 1.146 207 G CA 0.589 45.372 45.100 -0.528 0.000 0.793 207 G HN 0.288 nan 8.290 nan 0.000 0.537 208 Y N -0.401 119.878 120.300 -0.034 0.000 2.563 208 Y HA 0.439 4.991 4.550 0.003 0.000 0.250 208 Y C 1.305 177.181 175.900 -0.040 0.000 1.126 208 Y CA -0.476 57.600 58.100 -0.040 0.000 1.231 208 Y CB 0.773 39.149 38.460 -0.140 0.000 1.288 208 Y HN 0.402 nan 8.280 nan 0.000 0.537 209 G N 1.648 110.474 108.800 0.043 0.000 2.746 209 G HA2 -0.185 3.777 3.960 0.004 0.000 0.685 209 G HA3 -0.185 3.777 3.960 0.004 0.000 0.685 209 G C -2.077 172.776 174.900 -0.078 0.000 1.350 209 G CA -0.465 44.621 45.100 -0.024 0.000 0.837 209 G HN -0.003 nan 8.290 nan 0.000 0.564 210 P HA 0.034 nan 4.420 nan 0.000 0.222 210 P C 1.902 178.939 177.300 -0.439 0.000 1.153 210 P CA 1.100 64.078 63.100 -0.204 0.000 0.798 210 P CB 0.203 31.791 31.700 -0.187 0.000 0.796 211 I N -0.169 120.027 120.570 -0.623 0.000 2.206 211 I HA -0.116 4.057 4.170 0.004 0.000 0.239 211 I C 2.634 178.549 176.117 -0.336 0.000 1.078 211 I CA 1.166 61.970 61.300 -0.827 0.000 1.367 211 I CB -0.985 36.495 38.000 -0.867 0.000 1.078 211 I HN -0.225 nan 8.210 nan 0.000 0.413 212 I N 0.260 120.709 120.570 -0.201 0.000 2.286 212 I HA -0.272 3.900 4.170 0.004 0.000 0.248 212 I C 2.458 178.526 176.117 -0.081 0.000 1.115 212 I CA 1.542 62.777 61.300 -0.109 0.000 1.392 212 I CB -0.448 37.521 38.000 -0.052 0.000 1.065 212 I HN 0.289 nan 8.210 nan 0.000 0.418 213 S N -0.124 115.550 115.700 -0.044 0.000 2.474 213 S HA -0.095 4.377 4.470 0.004 0.000 0.235 213 S C 1.740 176.365 174.600 0.042 0.000 0.997 213 S CA 0.992 59.190 58.200 -0.004 0.000 0.949 213 S CB -0.475 62.736 63.200 0.018 0.000 0.766 213 S HN 0.513 nan 8.310 nan 0.000 0.517 214 S N 0.606 116.345 115.700 0.065 0.000 2.539 214 S HA 0.378 4.850 4.470 0.004 0.000 0.221 214 S C 1.398 176.105 174.600 0.178 0.000 0.987 214 S CA -0.404 57.900 58.200 0.173 0.000 0.929 214 S CB -0.550 62.830 63.200 0.300 0.000 0.832 214 S HN 0.431 nan 8.310 nan 0.000 0.492 215 L N 1.223 122.510 121.223 0.106 0.000 2.081 215 L HA -0.047 4.295 4.340 0.004 0.000 0.212 215 L C -0.719 176.230 176.870 0.131 0.000 1.080 215 L CA 1.419 56.321 54.840 0.104 0.000 0.754 215 L CB -1.848 40.227 42.059 0.027 0.000 0.893 215 L HN 0.253 nan 8.230 nan 0.000 0.433 216 P HA -0.211 nan 4.420 nan 0.000 0.215 216 P C 1.429 178.816 177.300 0.145 0.000 1.157 216 P CA 1.368 64.548 63.100 0.134 0.000 0.874 216 P CB 0.047 31.841 31.700 0.156 0.000 0.790 217 Q N -0.814 119.088 119.800 0.170 0.000 2.084 217 Q HA -0.081 4.261 4.340 0.004 0.000 0.202 217 Q C 2.199 178.273 176.000 0.122 0.000 0.978 217 Q CA 1.226 57.114 55.803 0.142 0.000 0.844 217 Q CB -1.072 27.769 28.738 0.171 0.000 0.898 217 Q HN 0.235 nan 8.270 nan 0.000 0.426 218 L N -0.312 121.004 121.223 0.155 0.000 2.275 218 L HA -0.107 4.235 4.340 0.004 0.000 0.215 218 L C 1.646 178.629 176.870 0.188 0.000 1.119 218 L CA 0.760 55.692 54.840 0.153 0.000 0.790 218 L CB -0.159 42.014 42.059 0.191 0.000 0.919 218 L HN 0.263 nan 8.230 nan 0.000 0.443 219 L N -1.155 120.216 121.223 0.246 0.000 2.585 219 L HA 0.029 4.371 4.340 0.004 0.000 0.226 219 L C 2.507 179.546 176.870 0.282 0.000 1.113 219 L CA 0.288 55.380 54.840 0.420 0.000 0.876 219 L CB -0.076 42.256 42.059 0.455 0.000 1.072 219 L HN 0.245 nan 8.230 nan 0.000 0.468 220 S N 0.786 116.559 115.700 0.121 0.000 2.442 220 S HA -0.210 4.262 4.470 0.004 0.000 0.236 220 S C 2.014 176.564 174.600 -0.083 0.000 1.007 220 S CA 0.903 59.130 58.200 0.044 0.000 0.965 220 S CB -0.322 62.896 63.200 0.030 0.000 0.773 220 S HN 0.606 nan 8.310 nan 0.000 0.504 221 R N -0.260 120.105 120.500 -0.225 0.000 2.200 221 R HA 0.182 4.524 4.340 0.004 0.000 0.208 221 R C -0.251 175.769 176.300 -0.467 0.000 1.033 221 R CA 0.027 55.910 56.100 -0.361 0.000 1.000 221 R CB -0.592 29.431 30.300 -0.461 0.000 0.906 221 R HN 0.390 nan 8.270 nan 0.000 0.462 222 F N 2.578 122.335 119.950 -0.322 0.000 2.484 222 F HA 0.094 4.623 4.527 0.004 0.000 0.360 222 F C 0.840 176.238 175.800 -0.671 0.000 1.101 222 F CA -0.617 57.055 58.000 -0.547 0.000 1.251 222 F CB 0.354 38.862 39.000 -0.820 0.000 1.132 222 F HN 0.066 nan 8.300 nan 0.000 0.570 223 N N 3.712 122.245 118.700 -0.279 0.000 2.521 223 N HA 0.149 4.891 4.740 0.004 0.000 0.236 223 N C -1.318 174.041 175.510 -0.253 0.000 1.067 223 N CA -0.402 52.510 53.050 -0.230 0.000 0.939 223 N CB 0.151 38.572 38.487 -0.110 0.000 1.201 223 N HN 0.228 nan 8.380 nan 0.000 0.511 224 F N 3.474 123.354 119.950 -0.117 0.000 2.427 224 F HA 0.346 4.876 4.527 0.004 0.000 0.352 224 F C 0.841 176.296 175.800 -0.576 0.000 1.100 224 F CA -0.612 57.187 58.000 -0.336 0.000 1.191 224 F CB 0.640 39.391 39.000 -0.414 0.000 1.128 224 F HN 0.221 nan 8.300 nan 0.000 0.533 225 I N 4.101 124.486 120.570 -0.308 0.000 2.359 225 I HA 0.153 4.325 4.170 0.004 0.000 0.294 225 I C -0.819 174.970 176.117 -0.547 0.000 0.987 225 I CA -0.955 60.120 61.300 -0.374 0.000 1.225 225 I CB 1.033 38.923 38.000 -0.183 0.000 1.366 225 I HN 0.425 nan 8.210 nan 0.000 0.466 226 Y N 4.892 125.080 120.300 -0.186 0.000 2.595 226 Y HA 0.335 4.887 4.550 0.003 0.000 0.336 226 Y C 0.778 176.537 175.900 -0.235 0.000 0.996 226 Y CA -0.626 57.218 58.100 -0.427 0.000 1.260 226 Y CB 0.085 38.177 38.460 -0.614 0.000 1.108 226 Y HN 0.466 nan 8.280 nan 0.000 0.509 227 N N 0.000 118.671 118.700 -0.048 0.000 1.763 227 N HA 0.000 4.742 4.740 0.004 0.000 0.220 227 N CA 0.000 53.071 53.050 0.034 0.000 0.885 227 N CB 0.000 38.388 38.487 -0.166 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667