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 3bp1_1_D DATA FIRST_RESID 27 DATA SEQUENCE YANQYDPSLL QPVPRSLNRN DLHLSATLPF QGCDIWTLYE LSWLNQKGLP DATA SEQUENCE QVAIGEVSIP ATSANLIESK SFKLYLNSYN QTRFASWDEV QTRLVHDLSA DATA SEQUENCE CAGETVTVNV KSLNEYTAEP IVTXQGECID DQDIEIANYE FDDALLQGAA DATA SEQUENCE QGEEVSEVLH SHLLKSNXXX XXQPDWGSVE IAYHGAKXNR EALLRYLVSF DATA SEQUENCE REHNEFHEQC VERIFTDIXR YCQPQSLTVY ARYTRRGGLD INPFRSSHQS DATA SEQUENCE APNHNQRXAR Q 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 27 Y HA 0.000 nan 4.550 nan 0.000 0.201 27 Y C 0.000 175.907 175.900 0.012 0.000 1.272 27 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 27 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 28 A N 2.392 125.273 122.820 0.103 0.000 2.520 28 A HA 0.224 4.544 4.320 0.001 0.000 0.235 28 A C 0.118 177.766 177.584 0.106 0.000 1.065 28 A CA -0.081 52.008 52.037 0.087 0.000 0.764 28 A CB 0.146 19.185 19.000 0.065 0.000 1.002 28 A HN 0.683 nan 8.150 nan 0.000 0.502 29 N N 1.496 120.245 118.700 0.082 0.000 2.513 29 N HA 0.222 4.963 4.740 0.001 0.000 0.268 29 N C 0.319 175.871 175.510 0.069 0.000 1.180 29 N CA 0.268 53.359 53.050 0.069 0.000 0.948 29 N CB 0.553 39.073 38.487 0.054 0.000 1.083 29 N HN 0.729 nan 8.380 nan 0.000 0.455 30 Q N 0.474 120.307 119.800 0.056 0.000 2.239 30 Q HA 0.218 4.558 4.340 0.001 0.000 0.193 30 Q C -0.474 175.563 176.000 0.063 0.000 1.004 30 Q CA -0.862 54.975 55.803 0.057 0.000 1.040 30 Q CB 0.495 29.248 28.738 0.026 0.000 1.149 30 Q HN 0.563 nan 8.270 nan 0.000 0.535 31 Y N 1.922 122.159 120.300 -0.104 0.000 2.954 31 Y HA -0.191 4.360 4.550 0.001 0.000 0.351 31 Y C -0.716 175.160 175.900 -0.040 0.000 1.282 31 Y CA 0.959 58.971 58.100 -0.145 0.000 1.614 31 Y CB 0.150 38.473 38.460 -0.228 0.000 1.183 31 Y HN 0.373 nan 8.280 nan 0.000 0.566 32 D N 8.574 128.733 120.400 -0.401 0.000 2.328 32 D HA 0.266 4.907 4.640 0.001 0.000 0.243 32 D C -2.404 173.775 176.300 -0.201 0.000 1.324 32 D CA -1.928 51.894 54.000 -0.297 0.000 0.966 32 D CB 1.407 42.157 40.800 -0.083 0.000 1.324 32 D HN 0.257 nan 8.370 nan 0.000 0.549 33 P HA -0.069 nan 4.420 nan 0.000 0.226 33 P C 1.260 178.479 177.300 -0.136 0.000 1.153 33 P CA 0.626 63.640 63.100 -0.144 0.000 0.777 33 P CB 0.132 31.736 31.700 -0.160 0.000 0.794 34 S N -0.987 114.652 115.700 -0.102 0.000 2.515 34 S HA -0.038 4.432 4.470 0.001 0.000 0.231 34 S C 1.772 176.340 174.600 -0.053 0.000 0.987 34 S CA 0.492 58.646 58.200 -0.076 0.000 0.936 34 S CB -1.461 61.706 63.200 -0.054 0.000 0.766 34 S HN 0.096 nan 8.310 nan 0.000 0.528 35 L N 0.444 121.659 121.223 -0.015 0.000 2.201 35 L HA 0.177 4.518 4.340 0.001 0.000 0.212 35 L C 0.917 177.778 176.870 -0.015 0.000 1.105 35 L CA 0.372 55.226 54.840 0.024 0.000 0.775 35 L CB -0.502 41.621 42.059 0.107 0.000 0.913 35 L HN 0.303 nan 8.230 nan 0.000 0.440 36 L N 0.767 121.919 121.223 -0.119 0.000 2.490 36 L HA -0.007 4.333 4.340 0.001 0.000 0.274 36 L C 0.219 176.998 176.870 -0.151 0.000 1.201 36 L CA 0.157 54.862 54.840 -0.225 0.000 0.869 36 L CB 0.361 42.139 42.059 -0.468 0.000 1.123 36 L HN 0.106 nan 8.230 nan 0.000 0.484 37 Q N 6.405 126.136 119.800 -0.115 0.000 2.339 37 Q HA 0.397 4.738 4.340 0.001 0.000 0.268 37 Q C -2.548 173.417 176.000 -0.058 0.000 1.027 37 Q CA -1.881 53.886 55.803 -0.060 0.000 0.759 37 Q CB 1.781 30.518 28.738 -0.002 0.000 1.244 37 Q HN 0.164 nan 8.270 nan 0.000 0.464 38 P HA 0.146 nan 4.420 nan 0.000 0.275 38 P C -0.924 176.380 177.300 0.006 0.000 1.228 38 P CA -0.274 62.798 63.100 -0.047 0.000 0.786 38 P CB 1.263 32.923 31.700 -0.066 0.000 0.927 39 V N 4.290 124.228 119.914 0.040 0.000 2.483 39 V HA 0.298 4.419 4.120 0.001 0.000 0.297 39 V C -2.359 173.752 176.094 0.029 0.000 1.027 39 V CA -2.281 60.047 62.300 0.046 0.000 0.855 39 V CB 1.730 33.617 31.823 0.106 0.000 0.995 39 V HN 0.460 nan 8.190 nan 0.000 0.424 40 P HA 0.248 nan 4.420 nan 0.000 0.267 40 P C 0.637 177.945 177.300 0.012 0.000 1.205 40 P CA -0.020 63.083 63.100 0.004 0.000 0.765 40 P CB 0.626 32.321 31.700 -0.008 0.000 0.828 41 R N 1.719 122.239 120.500 0.033 0.000 2.148 41 R HA -0.100 4.241 4.340 0.001 0.000 0.227 41 R C 2.059 178.379 176.300 0.034 0.000 1.103 41 R CA 1.820 57.950 56.100 0.050 0.000 0.983 41 R CB -0.545 29.803 30.300 0.081 0.000 0.874 41 R HN 0.589 nan 8.270 nan 0.000 0.451 42 S N 0.943 116.655 115.700 0.020 0.000 2.419 42 S HA -0.129 4.341 4.470 0.001 0.000 0.233 42 S C 1.921 176.517 174.600 -0.006 0.000 1.016 42 S CA 0.678 58.885 58.200 0.011 0.000 0.974 42 S CB -0.239 62.964 63.200 0.005 0.000 0.786 42 S HN 0.135 nan 8.310 nan 0.000 0.492 43 L N 2.927 124.137 121.223 -0.021 0.000 1.989 43 L HA -0.060 4.281 4.340 0.001 0.000 0.211 43 L C 2.341 179.176 176.870 -0.059 0.000 1.071 43 L CA 2.007 56.821 54.840 -0.045 0.000 0.749 43 L CB -1.116 40.904 42.059 -0.064 0.000 0.890 43 L HN 0.461 nan 8.230 nan 0.000 0.431 44 N N -0.703 117.956 118.700 -0.067 0.000 2.376 44 N HA -0.118 4.622 4.740 0.001 0.000 0.177 44 N C 1.894 177.389 175.510 -0.025 0.000 1.024 44 N CA 0.423 53.433 53.050 -0.067 0.000 0.893 44 N CB 0.134 38.567 38.487 -0.091 0.000 0.980 44 N HN 0.357 nan 8.380 nan 0.000 0.439 45 R N 0.541 121.046 120.500 0.009 0.000 2.189 45 R HA -0.040 4.300 4.340 0.001 0.000 0.223 45 R C 1.711 178.005 176.300 -0.010 0.000 1.092 45 R CA 0.779 56.900 56.100 0.036 0.000 0.989 45 R CB -0.225 30.118 30.300 0.072 0.000 0.876 45 R HN 0.255 nan 8.270 nan 0.000 0.457 46 N N 1.075 119.761 118.700 -0.025 0.000 2.094 46 N HA -0.171 4.570 4.740 0.001 0.000 0.191 46 N C 0.741 176.180 175.510 -0.119 0.000 1.023 46 N CA 1.584 54.613 53.050 -0.035 0.000 0.857 46 N CB -0.060 38.417 38.487 -0.017 0.000 1.013 46 N HN 0.132 nan 8.380 nan 0.000 0.426 47 D N -0.443 119.872 120.400 -0.142 0.000 2.378 47 D HA -0.019 4.622 4.640 0.001 0.000 0.227 47 D C 0.971 177.032 176.300 -0.399 0.000 1.012 47 D CA 0.373 54.231 54.000 -0.236 0.000 0.905 47 D CB 0.140 40.880 40.800 -0.100 0.000 0.895 47 D HN 0.437 nan 8.370 nan 0.000 0.532 48 L N 0.021 121.055 121.223 -0.316 0.000 2.693 48 L HA 0.080 4.421 4.340 0.001 0.000 0.235 48 L C -0.032 176.730 176.870 -0.180 0.000 1.127 48 L CA -0.201 54.526 54.840 -0.190 0.000 0.914 48 L CB -0.150 41.934 42.059 0.041 0.000 1.193 48 L HN 0.083 nan 8.230 nan 0.000 0.502 49 H N -0.236 118.872 119.070 0.064 0.000 2.626 49 H HA -0.155 4.401 4.556 0.001 0.000 0.317 49 H C 0.269 175.617 175.328 0.034 0.000 1.140 49 H CA 0.340 56.413 56.048 0.041 0.000 1.134 49 H CB -2.062 27.721 29.762 0.035 0.000 1.486 49 H HN 0.313 nan 8.280 nan 0.000 0.417 50 L N 0.665 121.937 121.223 0.082 0.000 2.464 50 L HA 0.081 4.421 4.340 0.001 0.000 0.264 50 L C 1.449 178.335 176.870 0.026 0.000 1.199 50 L CA 0.078 54.943 54.840 0.041 0.000 0.818 50 L CB 0.557 42.608 42.059 -0.014 0.000 1.102 50 L HN 0.352 nan 8.230 nan 0.000 0.473 51 S N 0.899 116.599 115.700 0.000 0.000 2.632 51 S HA 0.181 4.651 4.470 0.001 0.000 0.254 51 S C 1.112 175.700 174.600 -0.021 0.000 1.291 51 S CA -0.142 58.055 58.200 -0.006 0.000 0.974 51 S CB 0.555 63.749 63.200 -0.011 0.000 1.016 51 S HN 0.690 nan 8.310 nan 0.000 0.579 52 A N 0.841 123.651 122.820 -0.018 0.000 1.877 52 A HA 0.099 4.420 4.320 0.001 0.000 0.216 52 A C 1.502 179.063 177.584 -0.039 0.000 1.186 52 A CA 1.442 53.466 52.037 -0.021 0.000 0.620 52 A CB -1.714 17.278 19.000 -0.013 0.000 0.822 52 A HN 0.973 nan 8.150 nan 0.000 0.443 53 T N -1.177 113.350 114.554 -0.047 0.000 2.910 53 T HA 0.565 4.916 4.350 0.001 0.000 0.293 53 T C 0.002 174.624 174.700 -0.130 0.000 1.015 53 T CA -0.697 61.362 62.100 -0.068 0.000 1.094 53 T CB 0.941 69.779 68.868 -0.049 0.000 0.968 53 T HN 0.193 nan 8.240 nan 0.000 0.521 54 L N 4.042 125.154 121.223 -0.187 0.000 2.453 54 L HA 0.214 4.555 4.340 0.001 0.000 0.272 54 L C -0.779 175.851 176.870 -0.399 0.000 1.182 54 L CA -1.638 52.963 54.840 -0.398 0.000 0.858 54 L CB 0.793 42.594 42.059 -0.430 0.000 1.120 54 L HN 0.654 nan 8.230 nan 0.000 0.474 55 P HA 0.036 nan 4.420 nan 0.000 0.249 55 P C -0.642 176.563 177.300 -0.158 0.000 1.229 55 P CA 0.433 63.407 63.100 -0.209 0.000 0.788 55 P CB 0.030 31.721 31.700 -0.016 0.000 1.072 56 F N -0.810 119.046 119.950 -0.158 0.000 2.629 56 F HA 0.684 5.211 4.527 0.001 0.000 0.316 56 F C -0.283 175.425 175.800 -0.154 0.000 1.081 56 F CA -1.657 56.148 58.000 -0.326 0.000 0.954 56 F CB 0.718 39.162 39.000 -0.926 0.000 1.337 56 F HN -0.209 nan 8.300 nan 0.000 0.474 57 Q N 0.866 120.783 119.800 0.196 0.000 2.633 57 Q HA 0.937 5.278 4.340 0.001 0.000 0.292 57 Q C -0.458 175.646 176.000 0.173 0.000 1.089 57 Q CA -0.885 55.027 55.803 0.182 0.000 0.811 57 Q CB 2.622 31.435 28.738 0.125 0.000 1.472 57 Q HN 1.534 nan 8.270 nan 0.000 0.464 58 G N -0.641 108.269 108.800 0.182 0.000 2.291 58 G HA2 0.293 4.254 3.960 0.001 0.000 0.249 58 G HA3 0.293 4.254 3.960 0.001 0.000 0.249 58 G C -1.129 173.878 174.900 0.178 0.000 1.340 58 G CA -0.313 44.944 45.100 0.262 0.000 1.017 58 G HN 1.565 nan 8.290 nan 0.000 0.470 59 C N -1.545 117.878 119.300 0.205 0.000 3.292 59 C HA 0.767 5.227 4.460 0.001 0.000 0.338 59 C C -1.895 173.215 174.990 0.199 0.000 1.323 59 C CA -1.169 57.943 59.018 0.156 0.000 1.232 59 C CB 1.543 29.336 27.740 0.088 0.000 1.517 59 C HN 0.829 nan 8.230 nan 0.000 0.470 60 D N 1.972 122.506 120.400 0.222 0.000 2.349 60 D HA 0.523 5.163 4.640 0.001 0.000 0.232 60 D C -0.346 176.152 176.300 0.330 0.000 1.071 60 D CA -0.045 54.109 54.000 0.257 0.000 0.832 60 D CB 1.565 42.570 40.800 0.341 0.000 1.086 60 D HN 0.479 nan 8.370 nan 0.000 0.504 61 I N 2.368 123.083 120.570 0.242 0.000 2.312 61 I HA 0.268 4.438 4.170 0.001 0.000 0.290 61 I C -0.342 175.905 176.117 0.217 0.000 1.008 61 I CA -0.672 60.779 61.300 0.253 0.000 1.226 61 I CB 0.295 38.419 38.000 0.205 0.000 1.371 61 I HN 0.194 nan 8.210 nan 0.000 0.468 62 W N 4.743 126.092 121.300 0.082 0.000 2.606 62 W HA 0.507 5.167 4.660 0.001 0.000 0.332 62 W C 0.003 176.487 176.519 -0.058 0.000 1.052 62 W CA -0.435 56.922 57.345 0.020 0.000 1.223 62 W CB 1.629 31.090 29.460 0.001 0.000 1.383 62 W HN 0.292 nan 8.180 nan 0.000 0.524 63 T N 4.043 118.647 114.554 0.083 0.000 2.797 63 T HA 0.547 4.898 4.350 0.001 0.000 0.279 63 T C -0.463 174.054 174.700 -0.305 0.000 0.991 63 T CA -0.720 61.264 62.100 -0.193 0.000 0.979 63 T CB 0.568 69.181 68.868 -0.425 0.000 0.943 63 T HN 0.133 nan 8.240 nan 0.000 0.444 64 L N 3.903 124.927 121.223 -0.332 0.000 2.321 64 L HA 0.364 4.705 4.340 0.001 0.000 0.272 64 L C 0.116 176.832 176.870 -0.258 0.000 1.050 64 L CA -0.775 53.920 54.840 -0.242 0.000 0.893 64 L CB 0.221 42.170 42.059 -0.183 0.000 1.272 64 L HN 0.755 nan 8.230 nan 0.000 0.435 65 Y N 0.534 120.796 120.300 -0.065 0.000 2.544 65 Y HA 0.013 4.564 4.550 0.001 0.000 0.286 65 Y C 0.622 176.478 175.900 -0.074 0.000 1.141 65 Y CA 0.301 58.350 58.100 -0.085 0.000 1.299 65 Y CB 0.381 38.792 38.460 -0.082 0.000 1.030 65 Y HN 0.521 nan 8.280 nan 0.000 0.543 66 E N 0.830 121.073 120.200 0.071 0.000 3.108 66 E HA 0.270 4.620 4.350 0.001 0.000 0.228 66 E C -1.546 175.055 176.600 0.002 0.000 1.176 66 E CA -0.414 56.007 56.400 0.035 0.000 0.881 66 E CB 0.863 30.589 29.700 0.043 0.000 1.354 66 E HN -0.022 nan 8.360 nan 0.000 0.400 67 L N 1.659 122.878 121.223 -0.007 0.000 2.287 67 L HA 0.627 4.967 4.340 0.001 0.000 0.287 67 L C -0.914 175.996 176.870 0.066 0.000 1.022 67 L CA -0.144 54.699 54.840 0.004 0.000 0.814 67 L CB 1.668 43.714 42.059 -0.022 0.000 1.217 67 L HN 0.261 nan 8.230 nan 0.000 0.420 68 S N 4.230 120.014 115.700 0.141 0.000 2.537 68 S HA 0.817 5.287 4.470 0.001 0.000 0.271 68 S C -1.663 173.111 174.600 0.291 0.000 1.148 68 S CA -0.430 57.793 58.200 0.038 0.000 0.868 68 S CB 0.614 63.787 63.200 -0.045 0.000 1.115 68 S HN 0.749 nan 8.310 nan 0.000 0.461 69 W N 2.975 124.279 121.300 0.007 0.000 2.962 69 W HA 0.771 5.431 4.660 0.001 0.000 0.405 69 W C -2.375 174.216 176.519 0.119 0.000 1.121 69 W CA -1.239 56.193 57.345 0.144 0.000 1.164 69 W CB 0.338 29.948 29.460 0.250 0.000 1.489 69 W HN 0.578 nan 8.180 nan 0.000 0.599 70 L N 3.127 124.559 121.223 0.347 0.000 2.334 70 L HA 0.409 4.750 4.340 0.001 0.000 0.276 70 L C 0.307 177.362 176.870 0.307 0.000 1.014 70 L CA -1.127 53.810 54.840 0.162 0.000 0.815 70 L CB 1.035 43.169 42.059 0.125 0.000 1.268 70 L HN 0.599 nan 8.230 nan 0.000 0.428 71 N N 1.205 120.011 118.700 0.177 0.000 2.322 71 N HA -0.036 4.705 4.740 0.001 0.000 0.270 71 N C 0.426 176.045 175.510 0.180 0.000 1.286 71 N CA -0.374 52.832 53.050 0.260 0.000 0.948 71 N CB 0.398 39.017 38.487 0.221 0.000 1.164 71 N HN 0.539 nan 8.380 nan 0.000 0.551 72 Q N -0.988 118.909 119.800 0.161 0.000 2.436 72 Q HA 0.064 4.404 4.340 0.001 0.000 0.209 72 Q C 0.440 176.478 176.000 0.063 0.000 0.965 72 Q CA 1.384 57.244 55.803 0.095 0.000 0.910 72 Q CB 0.008 28.797 28.738 0.085 0.000 0.980 72 Q HN 0.646 nan 8.270 nan 0.000 0.491 73 K N -1.911 118.531 120.400 0.069 0.000 2.358 73 K HA 0.270 4.591 4.320 0.001 0.000 0.197 73 K C 0.519 177.144 176.600 0.041 0.000 1.025 73 K CA 0.467 56.782 56.287 0.047 0.000 1.104 73 K CB 0.754 33.280 32.500 0.045 0.000 0.855 73 K HN 0.256 nan 8.250 nan 0.000 0.531 74 G N 1.754 110.584 108.800 0.050 0.000 2.175 74 G HA2 -0.231 3.729 3.960 0.001 0.000 0.244 74 G HA3 -0.231 3.729 3.960 0.001 0.000 0.244 74 G C -0.264 174.655 174.900 0.030 0.000 0.982 74 G CA -0.308 44.816 45.100 0.040 0.000 0.641 74 G HN 0.203 nan 8.290 nan 0.000 0.527 75 L N 2.295 123.537 121.223 0.031 0.000 2.290 75 L HA 0.644 4.984 4.340 0.001 0.000 0.284 75 L C -1.845 175.009 176.870 -0.026 0.000 1.078 75 L CA -2.071 52.774 54.840 0.009 0.000 0.815 75 L CB 0.627 42.697 42.059 0.018 0.000 1.162 75 L HN -0.099 nan 8.230 nan 0.000 0.435 76 P HA 0.097 nan 4.420 nan 0.000 0.269 76 P C -1.361 175.809 177.300 -0.217 0.000 1.209 76 P CA -0.053 62.971 63.100 -0.127 0.000 0.776 76 P CB 0.501 32.148 31.700 -0.088 0.000 0.876 77 Q N 0.921 120.425 119.800 -0.492 0.000 2.377 77 Q HA 0.615 4.956 4.340 0.001 0.000 0.271 77 Q C -0.782 174.732 176.000 -0.810 0.000 1.077 77 Q CA -0.864 54.528 55.803 -0.685 0.000 0.820 77 Q CB 2.616 30.515 28.738 -1.398 0.000 1.347 77 Q HN 0.318 nan 8.270 nan 0.000 0.444 78 V N -2.187 117.450 119.914 -0.463 0.000 2.789 78 V HA 1.060 5.181 4.120 0.001 0.000 0.311 78 V C -0.908 175.114 176.094 -0.119 0.000 1.073 78 V CA -0.782 61.341 62.300 -0.295 0.000 0.921 78 V CB 1.657 33.416 31.823 -0.106 0.000 1.009 78 V HN 0.934 nan 8.190 nan 0.000 0.426 79 A N 3.727 126.514 122.820 -0.055 0.000 2.599 79 A HA 0.921 5.242 4.320 0.001 0.000 0.290 79 A C -1.382 176.243 177.584 0.069 0.000 1.101 79 A CA -0.762 51.342 52.037 0.113 0.000 0.674 79 A CB 1.633 20.685 19.000 0.088 0.000 1.277 79 A HN 0.978 nan 8.150 nan 0.000 0.419 80 I N 0.956 121.589 120.570 0.105 0.000 2.404 80 I HA 0.539 4.710 4.170 0.001 0.000 0.293 80 I C 0.695 176.838 176.117 0.042 0.000 0.992 80 I CA -0.565 60.721 61.300 -0.024 0.000 1.149 80 I CB 2.078 39.924 38.000 -0.257 0.000 1.315 80 I HN 0.775 nan 8.210 nan 0.000 0.446 81 G N 4.436 113.209 108.800 -0.045 0.000 2.371 81 G HA2 0.402 4.362 3.960 0.001 0.000 0.326 81 G HA3 0.402 4.362 3.960 0.001 0.000 0.326 81 G C -1.036 173.857 174.900 -0.011 0.000 1.127 81 G CA -0.302 44.789 45.100 -0.014 0.000 0.885 81 G HN 0.615 nan 8.290 nan 0.000 0.477 82 E N 1.153 121.382 120.200 0.048 0.000 2.183 82 E HA 0.540 4.891 4.350 0.001 0.000 0.271 82 E C -1.213 175.441 176.600 0.089 0.000 0.919 82 E CA -0.508 55.934 56.400 0.070 0.000 0.781 82 E CB 2.113 31.866 29.700 0.089 0.000 1.140 82 E HN 0.186 nan 8.360 nan 0.000 0.402 83 V N 2.500 122.499 119.914 0.142 0.000 2.789 83 V HA 0.373 4.494 4.120 0.001 0.000 0.311 83 V C -0.529 175.687 176.094 0.204 0.000 1.073 83 V CA -0.733 61.660 62.300 0.155 0.000 0.921 83 V CB 2.013 33.941 31.823 0.176 0.000 1.009 83 V HN 0.625 nan 8.190 nan 0.000 0.426 84 S N 4.607 120.394 115.700 0.144 0.000 2.605 84 S HA 0.726 5.197 4.470 0.001 0.000 0.308 84 S C -0.938 173.738 174.600 0.128 0.000 1.113 84 S CA -0.489 57.803 58.200 0.153 0.000 1.049 84 S CB 0.586 63.837 63.200 0.084 0.000 1.001 84 S HN 0.536 nan 8.310 nan 0.000 0.480 85 I N 6.041 126.721 120.570 0.184 0.000 2.362 85 I HA 0.377 4.548 4.170 0.001 0.000 0.289 85 I C -2.327 173.866 176.117 0.127 0.000 0.994 85 I CA -2.648 58.731 61.300 0.133 0.000 1.158 85 I CB 1.918 40.017 38.000 0.165 0.000 1.315 85 I HN 0.399 nan 8.210 nan 0.000 0.451 86 P HA 0.014 nan 4.420 nan 0.000 0.268 86 P C 0.442 177.803 177.300 0.102 0.000 1.204 86 P CA -0.030 63.119 63.100 0.081 0.000 0.768 86 P CB 0.925 32.657 31.700 0.053 0.000 0.842 87 A N 2.893 125.784 122.820 0.119 0.000 2.172 87 A HA -0.114 4.206 4.320 0.001 0.000 0.216 87 A C 1.657 179.324 177.584 0.139 0.000 1.154 87 A CA 1.889 54.008 52.037 0.138 0.000 0.701 87 A CB -1.367 17.723 19.000 0.150 0.000 0.789 87 A HN 0.606 nan 8.150 nan 0.000 0.465 88 T N -1.345 113.271 114.554 0.103 0.000 3.100 88 T HA 0.119 4.470 4.350 0.001 0.000 0.253 88 T C 1.026 175.759 174.700 0.055 0.000 1.118 88 T CA 0.478 62.623 62.100 0.075 0.000 1.058 88 T CB -0.799 68.101 68.868 0.053 0.000 0.953 88 T HN 0.587 nan 8.240 nan 0.000 0.515 89 S N 0.929 116.663 115.700 0.056 0.000 2.568 89 S HA 0.514 4.984 4.470 0.001 0.000 0.282 89 S C 1.733 176.353 174.600 0.033 0.000 1.338 89 S CA -0.293 57.926 58.200 0.033 0.000 1.045 89 S CB 0.957 64.173 63.200 0.027 0.000 0.873 89 S HN 0.444 nan 8.310 nan 0.000 0.516 90 A N 2.945 125.772 122.820 0.012 0.000 1.940 90 A HA -0.007 4.314 4.320 0.001 0.000 0.219 90 A C 0.874 178.467 177.584 0.016 0.000 1.176 90 A CA 0.944 52.987 52.037 0.010 0.000 0.631 90 A CB -0.641 18.356 19.000 -0.006 0.000 0.814 90 A HN 0.872 nan 8.150 nan 0.000 0.446 91 N N -0.772 117.934 118.700 0.011 0.000 2.240 91 N HA 0.539 5.279 4.740 0.001 0.000 0.302 91 N C -0.847 174.688 175.510 0.042 0.000 1.106 91 N CA -0.559 52.501 53.050 0.017 0.000 0.778 91 N CB 1.847 40.323 38.487 -0.018 0.000 1.431 91 N HN 0.229 nan 8.380 nan 0.000 0.479 92 L N -1.304 119.971 121.223 0.086 0.000 2.416 92 L HA 0.733 5.074 4.340 0.001 0.000 0.263 92 L C -0.129 176.799 176.870 0.097 0.000 1.065 92 L CA -0.544 54.382 54.840 0.143 0.000 0.798 92 L CB 0.449 42.654 42.059 0.244 0.000 1.267 92 L HN 0.400 nan 8.230 nan 0.000 0.467 93 I N 0.508 121.147 120.570 0.115 0.000 2.406 93 I HA 0.320 4.491 4.170 0.001 0.000 0.290 93 I C -0.003 176.201 176.117 0.144 0.000 0.999 93 I CA -0.651 60.630 61.300 -0.032 0.000 1.124 93 I CB 1.605 39.369 38.000 -0.394 0.000 1.289 93 I HN 0.703 nan 8.210 nan 0.000 0.441 94 E N 4.138 124.408 120.200 0.116 0.000 2.384 94 E HA 0.009 4.360 4.350 0.001 0.000 0.266 94 E C 0.760 177.457 176.600 0.163 0.000 1.012 94 E CA 0.330 56.814 56.400 0.139 0.000 0.901 94 E CB 1.402 31.188 29.700 0.144 0.000 0.967 94 E HN 0.679 nan 8.360 nan 0.000 0.435 95 S N 4.108 119.888 115.700 0.135 0.000 2.368 95 S HA -0.130 4.340 4.470 0.001 0.000 0.224 95 S C 1.677 176.376 174.600 0.165 0.000 1.029 95 S CA 1.433 59.787 58.200 0.255 0.000 0.988 95 S CB 0.031 63.294 63.200 0.104 0.000 0.838 95 S HN 0.576 nan 8.310 nan 0.000 0.462 96 K N 0.687 121.132 120.400 0.075 0.000 2.211 96 K HA -0.067 4.254 4.320 0.001 0.000 0.203 96 K C 2.295 178.967 176.600 0.118 0.000 1.050 96 K CA 1.443 57.779 56.287 0.082 0.000 0.945 96 K CB -0.310 32.218 32.500 0.047 0.000 0.732 96 K HN 0.561 nan 8.250 nan 0.000 0.451 97 S N -0.063 115.708 115.700 0.118 0.000 2.383 97 S HA -0.145 4.325 4.470 0.001 0.000 0.227 97 S C 1.883 176.598 174.600 0.192 0.000 1.026 97 S CA 0.522 58.789 58.200 0.112 0.000 0.981 97 S CB -0.616 62.613 63.200 0.048 0.000 0.818 97 S HN 0.435 nan 8.310 nan 0.000 0.472 98 F N 2.347 122.303 119.950 0.010 0.000 2.113 98 F HA -0.048 4.479 4.527 0.001 0.000 0.297 98 F C 2.657 178.515 175.800 0.098 0.000 1.103 98 F CA 1.400 59.399 58.000 -0.001 0.000 1.248 98 F CB -0.142 38.749 39.000 -0.182 0.000 0.999 98 F HN 0.228 nan 8.300 nan 0.000 0.475 99 K N 0.860 121.429 120.400 0.281 0.000 2.044 99 K HA -0.224 4.096 4.320 0.001 0.000 0.210 99 K C 1.961 178.667 176.600 0.177 0.000 1.049 99 K CA 1.906 58.290 56.287 0.162 0.000 0.927 99 K CB -0.377 32.188 32.500 0.109 0.000 0.713 99 K HN 0.361 nan 8.250 nan 0.000 0.443 100 L N 0.001 121.335 121.223 0.183 0.000 2.093 100 L HA -0.180 4.161 4.340 0.001 0.000 0.208 100 L C 2.602 179.595 176.870 0.204 0.000 1.085 100 L CA 1.230 56.165 54.840 0.158 0.000 0.755 100 L CB -0.648 41.486 42.059 0.126 0.000 0.904 100 L HN 0.299 nan 8.230 nan 0.000 0.435 101 Y N 1.001 121.379 120.300 0.130 0.000 2.145 101 Y HA -0.240 4.310 4.550 0.001 0.000 0.286 101 Y C 2.313 178.379 175.900 0.277 0.000 1.145 101 Y CA 1.497 59.686 58.100 0.150 0.000 1.148 101 Y CB -0.356 38.163 38.460 0.098 0.000 0.981 101 Y HN -0.024 nan 8.280 nan 0.000 0.507 102 L N 0.296 121.582 121.223 0.104 0.000 2.046 102 L HA -0.263 4.078 4.340 0.001 0.000 0.208 102 L C 2.171 179.087 176.870 0.075 0.000 1.077 102 L CA 1.418 56.227 54.840 -0.052 0.000 0.747 102 L CB -0.742 41.313 42.059 -0.006 0.000 0.896 102 L HN 0.265 nan 8.230 nan 0.000 0.432 103 N N -0.044 118.720 118.700 0.107 0.000 2.205 103 N HA -0.168 4.573 4.740 0.001 0.000 0.186 103 N C 2.058 177.658 175.510 0.151 0.000 1.015 103 N CA 1.655 54.775 53.050 0.117 0.000 0.862 103 N CB -0.306 38.239 38.487 0.096 0.000 0.986 103 N HN 0.392 nan 8.380 nan 0.000 0.429 104 S N -0.604 115.186 115.700 0.150 0.000 2.474 104 S HA -0.090 4.381 4.470 0.001 0.000 0.235 104 S C 1.676 176.400 174.600 0.205 0.000 0.997 104 S CA 0.425 58.707 58.200 0.137 0.000 0.949 104 S CB -0.457 62.784 63.200 0.068 0.000 0.766 104 S HN 0.282 nan 8.310 nan 0.000 0.517 105 Y N 2.437 122.802 120.300 0.107 0.000 2.457 105 Y HA 0.160 4.711 4.550 0.001 0.000 0.292 105 Y C 2.272 178.346 175.900 0.290 0.000 1.125 105 Y CA 0.412 58.670 58.100 0.263 0.000 1.254 105 Y CB -0.539 37.997 38.460 0.125 0.000 1.012 105 Y HN 0.284 nan 8.280 nan 0.000 0.555 106 N N 0.113 119.006 118.700 0.322 0.000 2.166 106 N HA -0.154 4.587 4.740 0.001 0.000 0.186 106 N C 0.940 176.564 175.510 0.189 0.000 1.019 106 N CA 1.250 54.439 53.050 0.231 0.000 0.856 106 N CB -0.296 38.274 38.487 0.139 0.000 0.993 106 N HN 0.364 nan 8.380 nan 0.000 0.426 107 Q N -0.522 119.373 119.800 0.158 0.000 2.189 107 Q HA 0.275 4.615 4.340 0.001 0.000 0.221 107 Q C -0.794 175.254 176.000 0.081 0.000 0.848 107 Q CA 0.040 55.907 55.803 0.108 0.000 1.007 107 Q CB 0.862 29.650 28.738 0.085 0.000 1.116 107 Q HN 0.042 nan 8.270 nan 0.000 0.481 108 T N 0.527 115.144 114.554 0.105 0.000 2.797 108 T HA 0.458 4.809 4.350 0.001 0.000 0.279 108 T C -0.154 174.462 174.700 -0.141 0.000 0.991 108 T CA -0.710 61.330 62.100 -0.100 0.000 0.979 108 T CB 1.148 69.867 68.868 -0.248 0.000 0.943 108 T HN 0.079 nan 8.240 nan 0.000 0.444 109 R N 2.090 122.440 120.500 -0.249 0.000 2.340 109 R HA 0.510 4.851 4.340 0.001 0.000 0.300 109 R C -0.964 175.085 176.300 -0.419 0.000 1.069 109 R CA -0.181 55.834 56.100 -0.141 0.000 0.984 109 R CB 0.531 30.790 30.300 -0.068 0.000 1.003 109 R HN 0.483 nan 8.270 nan 0.000 0.459 110 F N -0.304 119.711 119.950 0.109 0.000 2.563 110 F HA 0.343 4.871 4.527 0.001 0.000 0.316 110 F C 0.999 176.856 175.800 0.095 0.000 1.076 110 F CA -0.827 57.184 58.000 0.018 0.000 0.921 110 F CB 1.813 40.736 39.000 -0.127 0.000 1.209 110 F HN 0.563 nan 8.300 nan 0.000 0.462 111 A N 1.349 124.302 122.820 0.222 0.000 2.019 111 A HA 0.145 4.465 4.320 0.001 0.000 0.219 111 A C 0.671 178.393 177.584 0.228 0.000 1.164 111 A CA 1.618 53.759 52.037 0.174 0.000 0.644 111 A CB -0.465 18.596 19.000 0.102 0.000 0.805 111 A HN 0.789 nan 8.150 nan 0.000 0.449 112 S N -5.329 110.532 115.700 0.267 0.000 2.587 112 S HA 0.352 4.823 4.470 0.001 0.000 0.269 112 S C -0.188 174.612 174.600 0.332 0.000 1.154 112 S CA -0.422 57.970 58.200 0.321 0.000 0.824 112 S CB -0.291 63.032 63.200 0.205 0.000 1.118 112 S HN 0.220 nan 8.310 nan 0.000 0.462 113 W N 1.219 122.613 121.300 0.157 0.000 2.363 113 W HA 0.062 4.722 4.660 0.001 0.000 0.296 113 W C 1.562 178.039 176.519 -0.070 0.000 1.212 113 W CA 1.523 58.923 57.345 0.092 0.000 1.260 113 W CB -0.686 28.897 29.460 0.205 0.000 1.131 113 W HN 0.789 nan 8.180 nan 0.000 0.530 114 D N -0.444 120.079 120.400 0.205 0.000 2.144 114 D HA -0.207 4.434 4.640 0.001 0.000 0.199 114 D C 1.899 178.192 176.300 -0.012 0.000 0.984 114 D CA 1.674 55.723 54.000 0.083 0.000 0.834 114 D CB -0.516 40.334 40.800 0.083 0.000 0.955 114 D HN 0.332 nan 8.370 nan 0.000 0.465 115 E N 0.408 120.594 120.200 -0.024 0.000 2.077 115 E HA -0.155 4.195 4.350 0.001 0.000 0.193 115 E C 2.003 178.455 176.600 -0.245 0.000 0.989 115 E CA 0.920 57.274 56.400 -0.077 0.000 0.800 115 E CB 0.097 29.799 29.700 0.004 0.000 0.746 115 E HN 0.016 nan 8.360 nan 0.000 0.452 116 V N 1.555 121.172 119.914 -0.495 0.000 2.295 116 V HA -0.277 3.844 4.120 0.001 0.000 0.246 116 V C 2.685 178.503 176.094 -0.459 0.000 1.049 116 V CA 2.139 63.948 62.300 -0.817 0.000 1.024 116 V CB -0.677 30.206 31.823 -1.568 0.000 0.648 116 V HN 0.420 nan 8.190 nan 0.000 0.447 117 Q N -0.107 119.503 119.800 -0.317 0.000 2.096 117 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 117 Q C 2.263 178.214 176.000 -0.083 0.000 0.982 117 Q CA 2.570 58.276 55.803 -0.161 0.000 0.850 117 Q CB -0.453 28.248 28.738 -0.061 0.000 0.901 117 Q HN 0.655 nan 8.270 nan 0.000 0.422 118 T N 0.948 115.462 114.554 -0.066 0.000 2.746 118 T HA -0.108 4.242 4.350 0.001 0.000 0.267 118 T C 1.877 176.594 174.700 0.027 0.000 1.039 118 T CA 1.315 63.407 62.100 -0.013 0.000 1.142 118 T CB -0.108 68.751 68.868 -0.016 0.000 0.866 118 T HN 0.345 nan 8.240 nan 0.000 0.444 119 R N 0.381 120.881 120.500 -0.000 0.000 2.092 119 R HA 0.087 4.428 4.340 0.001 0.000 0.231 119 R C 2.484 178.925 176.300 0.235 0.000 1.119 119 R CA 0.891 57.059 56.100 0.114 0.000 0.970 119 R CB -0.527 29.800 30.300 0.044 0.000 0.864 119 R HN 0.360 nan 8.270 nan 0.000 0.440 120 L N 0.224 121.529 121.223 0.136 0.000 2.017 120 L HA -0.194 4.147 4.340 0.001 0.000 0.208 120 L C 2.438 179.351 176.870 0.071 0.000 1.073 120 L CA 1.145 56.066 54.840 0.135 0.000 0.745 120 L CB -0.517 41.530 42.059 -0.019 0.000 0.894 120 L HN 0.020 nan 8.230 nan 0.000 0.432 121 V N -0.511 119.429 119.914 0.043 0.000 2.287 121 V HA -0.362 3.759 4.120 0.001 0.000 0.248 121 V C 2.454 178.564 176.094 0.026 0.000 1.053 121 V CA 2.332 64.644 62.300 0.020 0.000 1.027 121 V CB -0.783 31.054 31.823 0.024 0.000 0.646 121 V HN 0.552 nan 8.190 nan 0.000 0.447 122 H N 0.378 119.448 119.070 0.001 0.000 2.321 122 H HA -0.170 4.387 4.556 0.001 0.000 0.300 122 H C 2.049 177.361 175.328 -0.026 0.000 1.087 122 H CA 2.250 58.298 56.048 -0.000 0.000 1.319 122 H CB -0.085 29.695 29.762 0.029 0.000 1.379 122 H HN 0.411 nan 8.280 nan 0.000 0.501 123 D N 0.104 120.549 120.400 0.075 0.000 2.123 123 D HA -0.095 4.546 4.640 0.001 0.000 0.200 123 D C 2.397 178.522 176.300 -0.292 0.000 0.976 123 D CA 1.027 54.981 54.000 -0.076 0.000 0.831 123 D CB -0.173 40.644 40.800 0.029 0.000 0.974 123 D HN 0.415 nan 8.370 nan 0.000 0.469 124 L N 0.528 121.588 121.223 -0.272 0.000 2.109 124 L HA -0.084 4.257 4.340 0.001 0.000 0.207 124 L C 2.428 179.128 176.870 -0.283 0.000 1.086 124 L CA 0.684 55.297 54.840 -0.378 0.000 0.760 124 L CB -0.277 41.564 42.059 -0.363 0.000 0.910 124 L HN -0.081 nan 8.230 nan 0.000 0.437 125 S N 0.242 115.816 115.700 -0.212 0.000 2.356 125 S HA -0.156 4.315 4.470 0.001 0.000 0.223 125 S C 2.263 176.739 174.600 -0.207 0.000 1.032 125 S CA 1.203 59.297 58.200 -0.177 0.000 1.005 125 S CB -0.306 62.807 63.200 -0.144 0.000 0.867 125 S HN 0.484 nan 8.310 nan 0.000 0.449 126 A N 0.322 122.972 122.820 -0.283 0.000 1.908 126 A HA -0.209 4.112 4.320 0.001 0.000 0.218 126 A C 2.450 179.910 177.584 -0.207 0.000 1.181 126 A CA 1.751 53.632 52.037 -0.260 0.000 0.627 126 A CB -1.389 17.412 19.000 -0.331 0.000 0.818 126 A HN 0.627 nan 8.150 nan 0.000 0.445 127 C N -0.932 118.220 119.300 -0.247 0.000 2.462 127 C HA 0.144 4.605 4.460 0.001 0.000 0.278 127 C C 3.187 178.071 174.990 -0.177 0.000 1.253 127 C CA 1.275 60.152 59.018 -0.234 0.000 1.713 127 C CB -1.261 26.275 27.740 -0.340 0.000 2.049 127 C HN 0.677 nan 8.230 nan 0.000 0.477 128 A N -0.973 121.739 122.820 -0.180 0.000 2.015 128 A HA 0.285 4.606 4.320 0.001 0.000 0.219 128 A C 2.050 179.589 177.584 -0.076 0.000 1.163 128 A CA 2.026 53.995 52.037 -0.114 0.000 0.646 128 A CB -1.069 17.867 19.000 -0.106 0.000 0.806 128 A HN 1.721 nan 8.150 nan 0.000 0.448 129 G N -1.673 107.073 108.800 -0.091 0.000 2.141 129 G HA2 -0.200 3.761 3.960 0.001 0.000 0.242 129 G HA3 -0.200 3.761 3.960 0.001 0.000 0.242 129 G C -0.073 174.796 174.900 -0.052 0.000 0.982 129 G CA 0.598 45.658 45.100 -0.067 0.000 0.662 129 G HN 0.906 nan 8.290 nan 0.000 0.527 130 E N -0.563 119.604 120.200 -0.056 0.000 2.390 130 E HA 0.467 4.818 4.350 0.001 0.000 0.280 130 E C -0.285 176.288 176.600 -0.045 0.000 0.992 130 E CA -0.438 55.939 56.400 -0.037 0.000 0.790 130 E CB 0.749 30.441 29.700 -0.014 0.000 1.248 130 E HN 0.065 nan 8.360 nan 0.000 0.447 131 T N 1.837 116.370 114.554 -0.034 0.000 2.871 131 T HA 0.210 4.561 4.350 0.001 0.000 0.296 131 T C 0.228 174.913 174.700 -0.025 0.000 0.998 131 T CA 0.053 62.134 62.100 -0.033 0.000 1.162 131 T CB 0.026 68.883 68.868 -0.018 0.000 0.947 131 T HN 0.341 nan 8.240 nan 0.000 0.536 132 V N 1.391 121.285 119.914 -0.034 0.000 2.975 132 V HA 0.911 5.032 4.120 0.001 0.000 0.318 132 V C 0.252 176.343 176.094 -0.004 0.000 1.077 132 V CA -1.089 61.200 62.300 -0.018 0.000 1.000 132 V CB 1.749 33.547 31.823 -0.043 0.000 1.066 132 V HN 0.924 nan 8.190 nan 0.000 0.452 133 T N 0.025 114.588 114.554 0.015 0.000 2.823 133 T HA 0.792 5.142 4.350 0.001 0.000 0.279 133 T C -0.667 174.051 174.700 0.030 0.000 0.998 133 T CA -0.634 61.477 62.100 0.019 0.000 0.994 133 T CB 1.339 70.219 68.868 0.020 0.000 0.960 133 T HN 0.947 nan 8.240 nan 0.000 0.448 134 V N 3.563 123.491 119.914 0.024 0.000 2.577 134 V HA 0.493 4.613 4.120 0.001 0.000 0.303 134 V C -0.868 175.244 176.094 0.030 0.000 1.042 134 V CA -1.048 61.268 62.300 0.027 0.000 0.872 134 V CB 1.787 33.614 31.823 0.008 0.000 0.998 134 V HN 0.908 nan 8.190 nan 0.000 0.423 135 N N 2.883 121.610 118.700 0.045 0.000 2.399 135 N HA 0.592 5.333 4.740 0.001 0.000 0.295 135 N C -0.829 174.725 175.510 0.073 0.000 1.048 135 N CA -0.368 52.719 53.050 0.061 0.000 0.886 135 N CB 2.458 40.987 38.487 0.071 0.000 1.185 135 N HN 0.394 nan 8.380 nan 0.000 0.487 136 V N 2.657 122.632 119.914 0.102 0.000 2.334 136 V HA 0.324 4.445 4.120 0.001 0.000 0.281 136 V C 0.030 176.312 176.094 0.314 0.000 1.016 136 V CA -0.619 61.769 62.300 0.146 0.000 0.832 136 V CB 0.766 32.622 31.823 0.054 0.000 0.999 136 V HN 0.449 nan 8.190 nan 0.000 0.439 137 K N 2.802 123.406 120.400 0.340 0.000 2.221 137 K HA 0.577 4.898 4.320 0.001 0.000 0.258 137 K C 0.259 177.172 176.600 0.521 0.000 0.944 137 K CA -0.400 56.114 56.287 0.379 0.000 0.823 137 K CB 1.987 34.674 32.500 0.311 0.000 1.113 137 K HN 0.760 nan 8.250 nan 0.000 0.431 138 S N 2.155 118.125 115.700 0.449 0.000 2.584 138 S HA 0.108 4.579 4.470 0.001 0.000 0.270 138 S C 1.388 176.205 174.600 0.362 0.000 1.346 138 S CA -0.631 57.816 58.200 0.412 0.000 1.018 138 S CB 0.417 63.678 63.200 0.103 0.000 0.899 138 S HN 0.570 nan 8.310 nan 0.000 0.542 139 L N 1.318 122.723 121.223 0.304 0.000 2.127 139 L HA -0.169 4.172 4.340 0.001 0.000 0.211 139 L C 2.442 179.481 176.870 0.282 0.000 1.089 139 L CA 1.440 56.448 54.840 0.281 0.000 0.757 139 L CB -1.043 41.108 42.059 0.152 0.000 0.899 139 L HN 0.839 nan 8.230 nan 0.000 0.434 140 N N 0.159 118.963 118.700 0.173 0.000 2.453 140 N HA -0.208 4.532 4.740 0.001 0.000 0.183 140 N C 1.285 176.846 175.510 0.085 0.000 1.041 140 N CA 0.962 54.077 53.050 0.109 0.000 0.900 140 N CB -0.406 38.111 38.487 0.050 0.000 0.961 140 N HN 0.434 nan 8.380 nan 0.000 0.443 141 E N -0.736 119.511 120.200 0.078 0.000 2.333 141 E HA -0.137 4.214 4.350 0.001 0.000 0.198 141 E C 0.527 176.977 176.600 -0.250 0.000 1.007 141 E CA 0.761 57.099 56.400 -0.103 0.000 0.845 141 E CB -0.236 29.349 29.700 -0.192 0.000 0.766 141 E HN 0.568 nan 8.360 nan 0.000 0.507 142 Y N 0.339 120.669 120.300 0.050 0.000 2.478 142 Y HA 0.070 4.620 4.550 0.001 0.000 0.261 142 Y C 0.942 176.865 175.900 0.037 0.000 1.127 142 Y CA 0.050 58.180 58.100 0.050 0.000 1.288 142 Y CB 0.481 38.981 38.460 0.067 0.000 1.084 142 Y HN -0.219 nan 8.280 nan 0.000 0.530 143 T N 1.437 116.076 114.554 0.143 0.000 2.871 143 T HA 0.234 4.585 4.350 0.001 0.000 0.296 143 T C 1.100 175.833 174.700 0.056 0.000 0.998 143 T CA 0.894 63.047 62.100 0.090 0.000 1.162 143 T CB 0.382 69.287 68.868 0.061 0.000 0.947 143 T HN 0.477 nan 8.240 nan 0.000 0.536 144 A N 3.034 125.885 122.820 0.053 0.000 3.396 144 A HA -0.154 4.166 4.320 0.001 0.000 0.267 144 A C 0.613 178.217 177.584 0.033 0.000 1.139 144 A CA 0.619 52.676 52.037 0.034 0.000 1.115 144 A CB -1.592 17.419 19.000 0.019 0.000 1.133 144 A HN 0.708 nan 8.150 nan 0.000 0.920 145 E N 0.739 120.971 120.200 0.053 0.000 2.351 145 E HA 0.402 4.753 4.350 0.001 0.000 0.266 145 E C -2.203 174.429 176.600 0.052 0.000 1.031 145 E CA -1.004 55.425 56.400 0.049 0.000 0.911 145 E CB 0.213 29.962 29.700 0.081 0.000 0.986 145 E HN 0.543 nan 8.360 nan 0.000 0.446 146 P HA 0.292 nan 4.420 nan 0.000 0.282 146 P C 0.078 177.384 177.300 0.011 0.000 1.249 146 P CA -0.512 62.597 63.100 0.016 0.000 0.806 146 P CB 0.699 32.400 31.700 0.002 0.000 0.984 147 I N 1.741 122.315 120.570 0.006 0.000 2.710 147 I HA 0.101 4.271 4.170 0.001 0.000 0.286 147 I C 0.738 176.841 176.117 -0.024 0.000 1.181 147 I CA 0.077 61.373 61.300 -0.006 0.000 1.430 147 I CB 0.270 38.261 38.000 -0.016 0.000 1.367 147 I HN 0.146 nan 8.210 nan 0.000 0.577 148 V N 2.144 122.036 119.914 -0.036 0.000 2.960 148 V HA 0.636 4.756 4.120 0.001 0.000 0.315 148 V C -0.215 175.851 176.094 -0.046 0.000 1.087 148 V CA -0.553 61.715 62.300 -0.053 0.000 0.982 148 V CB 1.733 33.495 31.823 -0.101 0.000 1.039 148 V HN 0.739 nan 8.190 nan 0.000 0.437 152 G N 1.350 110.275 108.800 0.209 0.000 2.584 152 G HA2 -0.225 3.735 3.960 0.001 0.000 0.229 152 G HA3 -0.225 3.735 3.960 0.001 0.000 0.229 152 G C -1.017 174.000 174.900 0.194 0.000 1.320 152 G CA -0.177 45.037 45.100 0.189 0.000 0.891 152 G HN 0.570 nan 8.290 nan 0.000 0.573 153 E N -0.872 119.352 120.200 0.040 0.000 2.216 153 E HA 0.445 4.795 4.350 0.001 0.000 0.279 153 E C 0.239 176.583 176.600 -0.426 0.000 0.997 153 E CA -0.463 55.882 56.400 -0.092 0.000 0.817 153 E CB 1.817 31.486 29.700 -0.051 0.000 1.096 153 E HN 0.699 nan 8.360 nan 0.000 0.393 154 C N 4.311 123.274 119.300 -0.562 0.000 2.632 154 C HA 0.182 4.643 4.460 0.001 0.000 0.415 154 C C 1.533 176.364 174.990 -0.265 0.000 1.332 154 C CA -0.317 58.309 59.018 -0.653 0.000 1.874 154 C CB -1.197 26.394 27.740 -0.248 0.000 2.596 154 C HN 0.886 nan 8.230 nan 0.000 0.590 155 I N 1.643 122.086 120.570 -0.212 0.000 3.928 155 I HA 0.266 4.437 4.170 0.001 0.000 0.335 155 I C 0.827 176.921 176.117 -0.038 0.000 1.325 155 I CA 0.441 61.687 61.300 -0.090 0.000 1.107 155 I CB -0.292 37.673 38.000 -0.060 0.000 1.014 155 I HN 0.454 nan 8.210 nan 0.000 0.400 156 D N 1.671 122.056 120.400 -0.025 0.000 2.277 156 D HA -0.052 4.588 4.640 0.001 0.000 0.208 156 D C 0.289 176.605 176.300 0.028 0.000 0.962 156 D CA 0.915 54.928 54.000 0.022 0.000 0.865 156 D CB -0.035 40.805 40.800 0.068 0.000 0.939 156 D HN 0.485 nan 8.370 nan 0.000 0.510 157 D N 2.038 122.448 120.400 0.018 0.000 2.741 157 D HA 0.100 4.740 4.640 0.001 0.000 0.233 157 D C 0.164 176.472 176.300 0.013 0.000 1.160 157 D CA 0.084 54.096 54.000 0.020 0.000 1.003 157 D CB 0.329 41.141 40.800 0.020 0.000 1.064 157 D HN 0.236 nan 8.370 nan 0.000 0.503 158 Q N 0.355 120.164 119.800 0.016 0.000 2.257 158 Q HA 0.241 4.581 4.340 0.001 0.000 0.262 158 Q C -0.442 175.566 176.000 0.013 0.000 0.997 158 Q CA -0.733 55.077 55.803 0.011 0.000 0.873 158 Q CB 2.002 30.746 28.738 0.010 0.000 1.312 158 Q HN 0.113 nan 8.270 nan 0.000 0.450 159 D N 3.155 123.560 120.400 0.009 0.000 2.638 159 D HA 0.249 4.889 4.640 0.001 0.000 0.245 159 D C -0.295 176.009 176.300 0.005 0.000 1.176 159 D CA 0.144 54.149 54.000 0.008 0.000 0.996 159 D CB -0.040 40.763 40.800 0.005 0.000 1.012 159 D HN 0.412 nan 8.370 nan 0.000 0.515 160 I N -2.903 117.672 120.570 0.008 0.000 2.934 160 I HA 0.515 4.686 4.170 0.001 0.000 0.306 160 I C -0.567 175.553 176.117 0.005 0.000 1.110 160 I CA -1.107 60.194 61.300 0.001 0.000 1.019 160 I CB 3.036 41.035 38.000 -0.003 0.000 1.227 160 I HN -0.233 nan 8.210 nan 0.000 0.434 161 E N 4.726 124.922 120.200 -0.006 0.000 2.175 161 E HA 0.586 4.937 4.350 0.001 0.000 0.278 161 E C -1.483 175.097 176.600 -0.033 0.000 0.969 161 E CA -0.737 55.659 56.400 -0.007 0.000 0.796 161 E CB 1.665 31.360 29.700 -0.009 0.000 1.104 161 E HN 0.624 nan 8.360 nan 0.000 0.395 162 I N 3.422 123.972 120.570 -0.034 0.000 2.433 162 I HA 0.408 4.579 4.170 0.001 0.000 0.292 162 I C 0.282 176.284 176.117 -0.192 0.000 1.001 162 I CA -0.384 60.833 61.300 -0.139 0.000 1.119 162 I CB 1.915 39.835 38.000 -0.133 0.000 1.289 162 I HN 0.683 nan 8.210 nan 0.000 0.438 163 A N 4.088 126.717 122.820 -0.317 0.000 2.425 163 A HA 0.209 4.530 4.320 0.001 0.000 0.201 163 A C 0.339 177.680 177.584 -0.406 0.000 1.431 163 A CA 0.017 51.902 52.037 -0.255 0.000 1.066 163 A CB 0.270 19.224 19.000 -0.077 0.000 1.318 163 A HN 0.614 nan 8.150 nan 0.000 0.534 164 N N 0.030 118.433 118.700 -0.495 0.000 2.469 164 N HA 0.418 5.159 4.740 0.001 0.000 0.253 164 N C -0.947 174.254 175.510 -0.515 0.000 0.970 164 N CA -0.313 52.522 53.050 -0.357 0.000 0.940 164 N CB 0.458 38.827 38.487 -0.198 0.000 1.128 164 N HN 0.232 nan 8.380 nan 0.000 0.503 165 Y N 0.602 120.902 120.300 -0.001 0.000 2.571 165 Y HA 0.298 4.849 4.550 0.001 0.000 0.275 165 Y C 0.263 176.165 175.900 0.004 0.000 1.179 165 Y CA -0.393 57.711 58.100 0.007 0.000 1.242 165 Y CB 0.311 38.787 38.460 0.026 0.000 1.126 165 Y HN 0.288 nan 8.280 nan 0.000 0.524 166 E N 0.608 120.839 120.200 0.051 0.000 2.301 166 E HA 0.041 4.392 4.350 0.001 0.000 0.275 166 E C -0.603 175.978 176.600 -0.032 0.000 1.030 166 E CA -0.852 55.573 56.400 0.041 0.000 0.852 166 E CB 1.002 30.713 29.700 0.020 0.000 1.060 166 E HN 0.131 nan 8.360 nan 0.000 0.401 167 F N 2.455 122.290 119.950 -0.192 0.000 2.608 167 F HA 0.018 4.545 4.527 0.001 0.000 0.380 167 F C 0.183 175.819 175.800 -0.273 0.000 1.083 167 F CA 0.361 58.123 58.000 -0.397 0.000 1.266 167 F CB 0.397 38.973 39.000 -0.706 0.000 1.076 167 F HN 0.191 nan 8.300 nan 0.000 0.574 168 D N 5.281 124.952 120.400 -1.215 0.000 2.337 168 D HA 0.087 4.728 4.640 0.001 0.000 0.238 168 D C 0.388 176.199 176.300 -0.815 0.000 1.331 168 D CA -0.368 53.140 54.000 -0.820 0.000 0.967 168 D CB 0.406 40.969 40.800 -0.395 0.000 1.382 168 D HN 0.622 nan 8.370 nan 0.000 0.549 169 D N 1.801 121.677 120.400 -0.872 0.000 2.263 169 D HA -0.163 4.477 4.640 0.001 0.000 0.208 169 D C 1.429 177.457 176.300 -0.453 0.000 0.971 169 D CA 0.531 54.331 54.000 -0.333 0.000 0.867 169 D CB 0.023 40.891 40.800 0.112 0.000 0.929 169 D HN 0.305 nan 8.370 nan 0.000 0.492 170 A N 0.764 123.371 122.820 -0.354 0.000 2.172 170 A HA 0.031 4.352 4.320 0.001 0.000 0.216 170 A C 2.435 179.777 177.584 -0.403 0.000 1.154 170 A CA 0.172 51.991 52.037 -0.363 0.000 0.701 170 A CB -0.798 18.113 19.000 -0.148 0.000 0.789 170 A HN 0.254 nan 8.150 nan 0.000 0.465 171 L N -1.255 119.762 121.223 -0.343 0.000 2.261 171 L HA -0.184 4.157 4.340 0.001 0.000 0.216 171 L C 1.688 178.358 176.870 -0.334 0.000 1.114 171 L CA 0.662 55.347 54.840 -0.257 0.000 0.777 171 L CB -0.359 41.620 42.059 -0.133 0.000 0.910 171 L HN 0.324 nan 8.230 nan 0.000 0.440 172 L N -1.114 119.753 121.223 -0.594 0.000 2.567 172 L HA 0.043 4.384 4.340 0.001 0.000 0.225 172 L C 1.035 177.611 176.870 -0.489 0.000 1.119 172 L CA 0.322 54.814 54.840 -0.580 0.000 0.871 172 L CB -0.584 41.044 42.059 -0.719 0.000 1.036 172 L HN 0.141 nan 8.230 nan 0.000 0.459 173 Q N 1.198 120.660 119.800 -0.564 0.000 2.247 173 Q HA 0.290 4.630 4.340 0.001 0.000 0.288 173 Q C 1.352 177.301 176.000 -0.085 0.000 1.079 173 Q CA 0.993 56.695 55.803 -0.169 0.000 0.932 173 Q CB 0.032 28.716 28.738 -0.091 0.000 1.133 173 Q HN 0.374 nan 8.270 nan 0.000 0.377 174 G N 2.968 111.761 108.800 -0.011 0.000 2.187 174 G HA2 -0.332 3.629 3.960 0.001 0.000 0.261 174 G HA3 -0.332 3.629 3.960 0.001 0.000 0.261 174 G C 0.691 175.557 174.900 -0.056 0.000 1.000 174 G CA 0.629 45.714 45.100 -0.026 0.000 0.718 174 G HN 1.156 nan 8.290 nan 0.000 0.519 175 A N -0.898 121.869 122.820 -0.088 0.000 2.168 175 A HA 0.608 4.928 4.320 0.001 0.000 0.215 175 A C 1.625 179.154 177.584 -0.092 0.000 1.152 175 A CA 1.897 53.871 52.037 -0.104 0.000 0.716 175 A CB 0.081 18.988 19.000 -0.155 0.000 0.794 175 A HN 2.009 nan 8.150 nan 0.000 0.465 176 A N -0.302 122.470 122.820 -0.079 0.000 2.508 176 A HA 0.609 4.930 4.320 0.001 0.000 0.336 176 A C 0.172 177.731 177.584 -0.042 0.000 1.360 176 A CA -0.373 51.619 52.037 -0.076 0.000 0.841 176 A CB 0.279 19.215 19.000 -0.107 0.000 1.136 176 A HN 0.375 nan 8.150 nan 0.000 0.489 177 Q N 1.351 121.133 119.800 -0.030 0.000 2.140 177 Q HA 0.175 4.516 4.340 0.001 0.000 0.227 177 Q C 1.055 177.048 176.000 -0.012 0.000 0.798 177 Q CA 0.075 55.866 55.803 -0.020 0.000 0.987 177 Q CB 1.354 30.079 28.738 -0.021 0.000 1.161 177 Q HN 0.832 nan 8.270 nan 0.000 0.480 178 G N 0.605 109.401 108.800 -0.007 0.000 2.553 178 G HA2 0.130 4.090 3.960 0.001 0.000 0.278 178 G HA3 0.130 4.090 3.960 0.001 0.000 0.278 178 G C 0.158 175.056 174.900 -0.004 0.000 1.349 178 G CA -0.425 44.675 45.100 -0.001 0.000 1.037 178 G HN -0.023 nan 8.290 nan 0.000 0.508 179 E N -0.200 119.996 120.200 -0.006 0.000 2.409 179 E HA 0.089 4.440 4.350 0.001 0.000 0.257 179 E C -0.135 176.446 176.600 -0.031 0.000 1.150 179 E CA -0.083 56.309 56.400 -0.014 0.000 0.942 179 E CB 0.796 30.489 29.700 -0.012 0.000 0.979 179 E HN 0.447 nan 8.360 nan 0.000 0.447 180 E N 0.740 120.910 120.200 -0.050 0.000 2.217 180 E HA 0.189 4.540 4.350 0.001 0.000 0.279 180 E C -0.772 175.723 176.600 -0.174 0.000 1.068 180 E CA -0.211 56.114 56.400 -0.124 0.000 0.882 180 E CB 0.317 29.965 29.700 -0.086 0.000 1.039 180 E HN 0.299 nan 8.360 nan 0.000 0.418 181 V N 0.725 120.473 119.914 -0.276 0.000 3.078 181 V HA 0.678 4.799 4.120 0.001 0.000 0.311 181 V C -0.329 175.544 176.094 -0.367 0.000 1.138 181 V CA -0.988 61.176 62.300 -0.227 0.000 1.007 181 V CB 2.404 34.141 31.823 -0.144 0.000 1.045 181 V HN 0.423 nan 8.190 nan 0.000 0.432 182 S N 2.376 117.979 115.700 -0.163 0.000 2.433 182 S HA 0.705 5.176 4.470 0.001 0.000 0.310 182 S C -0.451 173.995 174.600 -0.257 0.000 1.097 182 S CA -0.543 57.566 58.200 -0.151 0.000 1.103 182 S CB 0.595 63.835 63.200 0.067 0.000 0.992 182 S HN 1.062 nan 8.310 nan 0.000 0.469 183 E N 1.068 120.979 120.200 -0.481 0.000 2.449 183 E HA 0.703 5.053 4.350 0.001 0.000 0.278 183 E C -1.780 174.698 176.600 -0.203 0.000 0.992 183 E CA -1.052 55.173 56.400 -0.292 0.000 0.807 183 E CB 1.227 30.793 29.700 -0.224 0.000 1.350 183 E HN 0.285 nan 8.360 nan 0.000 0.462 184 V N 1.689 121.587 119.914 -0.027 0.000 2.588 184 V HA 0.477 4.597 4.120 0.001 0.000 0.304 184 V C -0.457 175.702 176.094 0.109 0.000 1.042 184 V CA -0.653 61.694 62.300 0.079 0.000 0.877 184 V CB 1.199 33.087 31.823 0.107 0.000 0.996 184 V HN 0.571 nan 8.190 nan 0.000 0.425 185 L N 4.973 126.282 121.223 0.144 0.000 2.341 185 L HA 0.782 5.122 4.340 0.001 0.000 0.267 185 L C -0.549 176.384 176.870 0.106 0.000 1.009 185 L CA -0.659 54.229 54.840 0.080 0.000 0.819 185 L CB 2.300 44.413 42.059 0.090 0.000 1.323 185 L HN 0.861 nan 8.230 nan 0.000 0.425 186 H N -0.150 118.911 119.070 -0.014 0.000 2.985 186 H HA 0.678 5.234 4.556 0.001 0.000 0.360 186 H C -1.776 173.455 175.328 -0.161 0.000 1.221 186 H CA -0.787 55.205 56.048 -0.093 0.000 1.121 186 H CB 2.118 31.804 29.762 -0.126 0.000 1.854 186 H HN 0.471 nan 8.280 nan 0.000 0.551 187 S N -0.224 115.418 115.700 -0.097 0.000 2.540 187 S HA 0.267 4.737 4.470 0.001 0.000 0.275 187 S C -0.585 173.861 174.600 -0.257 0.000 1.123 187 S CA -0.632 57.470 58.200 -0.163 0.000 0.907 187 S CB 1.144 64.307 63.200 -0.061 0.000 1.081 187 S HN 0.740 nan 8.310 nan 0.000 0.476 188 H N 4.504 123.616 119.070 0.070 0.000 2.520 188 H HA 0.326 4.883 4.556 0.001 0.000 0.284 188 H C 0.541 175.894 175.328 0.041 0.000 1.037 188 H CA 0.205 56.274 56.048 0.035 0.000 1.168 188 H CB 0.229 30.013 29.762 0.037 0.000 1.497 188 H HN 0.403 nan 8.280 nan 0.000 0.547 189 L N 0.973 122.260 121.223 0.107 0.000 2.700 189 L HA 0.132 4.473 4.340 0.001 0.000 0.234 189 L C 0.244 177.177 176.870 0.105 0.000 1.156 189 L CA -0.275 54.645 54.840 0.132 0.000 0.946 189 L CB 0.263 42.396 42.059 0.122 0.000 1.216 189 L HN 0.019 nan 8.230 nan 0.000 0.493 190 L N 2.039 123.278 121.223 0.027 0.000 2.418 190 L HA 0.172 4.513 4.340 0.001 0.000 0.274 190 L C 0.096 176.971 176.870 0.008 0.000 1.135 190 L CA 0.770 55.587 54.840 -0.038 0.000 0.870 190 L CB 0.197 42.135 42.059 -0.200 0.000 1.154 190 L HN 0.064 nan 8.230 nan 0.000 0.462 191 K N 3.558 123.952 120.400 -0.009 0.000 2.468 191 K HA 0.736 5.057 4.320 0.001 0.000 0.252 191 K C -1.322 175.236 176.600 -0.070 0.000 0.932 191 K CA -0.430 55.752 56.287 -0.174 0.000 0.794 191 K CB 1.524 33.804 32.500 -0.365 0.000 1.241 191 K HN 0.762 nan 8.250 nan 0.000 0.428 192 S N 1.699 117.339 115.700 -0.100 0.000 2.661 192 S HA 0.535 5.005 4.470 0.001 0.000 0.285 192 S C -0.746 173.800 174.600 -0.089 0.000 1.138 192 S CA -1.008 57.200 58.200 0.013 0.000 0.855 192 S CB 1.335 64.614 63.200 0.131 0.000 1.136 192 S HN 0.753 nan 8.310 nan 0.000 0.484 200 P HA 0.217 nan 4.420 nan 0.000 0.271 200 P C -0.923 176.156 177.300 -0.369 0.000 1.218 200 P CA 0.165 63.075 63.100 -0.318 0.000 0.780 200 P CB 0.727 32.155 31.700 -0.454 0.000 0.901 201 D N 1.617 121.747 120.400 -0.450 0.000 2.252 201 D HA 0.363 5.004 4.640 0.001 0.000 0.245 201 D C -0.693 175.342 176.300 -0.441 0.000 1.009 201 D CA 0.143 53.998 54.000 -0.241 0.000 0.870 201 D CB 1.207 42.046 40.800 0.066 0.000 1.251 201 D HN 0.346 nan 8.370 nan 0.000 0.460 202 W N 0.451 121.825 121.300 0.123 0.000 2.739 202 W HA 0.605 5.265 4.660 0.001 0.000 0.331 202 W C 0.290 176.782 176.519 -0.046 0.000 1.049 202 W CA -0.707 56.663 57.345 0.040 0.000 1.234 202 W CB 2.380 31.845 29.460 0.007 0.000 1.404 202 W HN 0.405 nan 8.180 nan 0.000 0.477 203 G N 0.643 109.435 108.800 -0.014 0.000 2.684 203 G HA2 0.649 4.609 3.960 0.001 0.000 0.290 203 G HA3 0.649 4.609 3.960 0.001 0.000 0.290 203 G C -1.484 173.258 174.900 -0.263 0.000 1.425 203 G CA -0.854 44.001 45.100 -0.408 0.000 0.822 203 G HN 0.235 nan 8.290 nan 0.000 0.482 204 S N -1.361 114.156 115.700 -0.304 0.000 2.537 204 S HA 0.772 5.243 4.470 0.001 0.000 0.301 204 S C -0.824 173.579 174.600 -0.329 0.000 1.092 204 S CA -0.672 57.396 58.200 -0.219 0.000 1.048 204 S CB 1.880 65.037 63.200 -0.073 0.000 1.053 204 S HN 1.053 nan 8.310 nan 0.000 0.501 205 V N 2.055 121.826 119.914 -0.239 0.000 2.760 205 V HA 0.562 4.683 4.120 0.001 0.000 0.309 205 V C -1.254 174.802 176.094 -0.064 0.000 1.077 205 V CA -0.565 61.621 62.300 -0.191 0.000 0.910 205 V CB 1.891 33.609 31.823 -0.175 0.000 1.008 205 V HN 0.962 nan 8.190 nan 0.000 0.424 206 E N 5.532 125.730 120.200 -0.003 0.000 2.187 206 E HA 0.614 4.965 4.350 0.001 0.000 0.268 206 E C -1.518 175.162 176.600 0.132 0.000 0.896 206 E CA -0.681 55.785 56.400 0.111 0.000 0.766 206 E CB 1.782 31.581 29.700 0.164 0.000 1.142 206 E HN 0.713 nan 8.360 nan 0.000 0.408 207 I N 3.418 124.076 120.570 0.147 0.000 2.439 207 I HA 0.453 4.624 4.170 0.001 0.000 0.285 207 I C -0.640 175.613 176.117 0.226 0.000 1.021 207 I CA -0.587 60.808 61.300 0.158 0.000 1.091 207 I CB 1.829 39.903 38.000 0.123 0.000 1.242 207 I HN 0.493 nan 8.210 nan 0.000 0.439 208 A N 6.910 129.864 122.820 0.224 0.000 2.331 208 A HA 0.886 5.206 4.320 0.001 0.000 0.320 208 A C -1.243 176.511 177.584 0.285 0.000 1.138 208 A CA -0.369 51.797 52.037 0.215 0.000 0.790 208 A CB 0.888 19.995 19.000 0.179 0.000 1.206 208 A HN 0.726 nan 8.150 nan 0.000 0.470 209 Y N -0.097 120.254 120.300 0.084 0.000 2.638 209 Y HA 0.707 5.258 4.550 0.001 0.000 0.335 209 Y C -0.963 174.990 175.900 0.088 0.000 1.155 209 Y CA -1.067 57.074 58.100 0.069 0.000 1.046 209 Y CB 1.212 39.676 38.460 0.008 0.000 1.303 209 Y HN 0.734 nan 8.280 nan 0.000 0.460 210 H N 0.982 120.080 119.070 0.047 0.000 2.658 210 H HA 0.715 5.272 4.556 0.001 0.000 0.337 210 H C -0.656 174.761 175.328 0.148 0.000 1.009 210 H CA 0.010 56.042 56.048 -0.027 0.000 1.231 210 H CB 1.337 31.067 29.762 -0.055 0.000 1.508 210 H HN 1.285 nan 8.280 nan 0.000 0.517 211 G N 1.856 110.539 108.800 -0.194 0.000 2.323 211 G HA2 0.379 4.340 3.960 0.001 0.000 0.291 211 G HA3 0.379 4.340 3.960 0.001 0.000 0.291 211 G C -1.315 173.581 174.900 -0.005 0.000 1.278 211 G CA -0.300 44.783 45.100 -0.029 0.000 0.860 211 G HN 0.703 nan 8.290 nan 0.000 0.504 212 A N 0.179 123.006 122.820 0.012 0.000 2.540 212 A HA 0.506 4.827 4.320 0.001 0.000 0.239 212 A C 0.904 178.538 177.584 0.084 0.000 1.061 212 A CA 0.982 53.027 52.037 0.014 0.000 0.758 212 A CB 0.057 19.052 19.000 -0.009 0.000 0.991 212 A HN 0.904 nan 8.150 nan 0.000 0.502 216 R N 1.387 121.879 120.500 -0.014 0.000 2.115 216 R HA -0.095 4.245 4.340 0.001 0.000 0.230 216 R C 1.599 177.895 176.300 -0.007 0.000 1.111 216 R CA 1.219 57.315 56.100 -0.007 0.000 0.976 216 R CB 0.164 30.463 30.300 -0.002 0.000 0.870 216 R HN 0.660 nan 8.270 nan 0.000 0.445 217 E N 1.003 121.196 120.200 -0.012 0.000 2.047 217 E HA -0.181 4.170 4.350 0.001 0.000 0.191 217 E C 1.956 178.548 176.600 -0.014 0.000 0.987 217 E CA 1.138 57.532 56.400 -0.012 0.000 0.799 217 E CB -0.027 29.662 29.700 -0.018 0.000 0.752 217 E HN 0.326 nan 8.360 nan 0.000 0.449 218 A N 1.263 124.064 122.820 -0.031 0.000 1.883 218 A HA -0.192 4.129 4.320 0.001 0.000 0.217 218 A C 2.177 179.757 177.584 -0.006 0.000 1.186 218 A CA 1.514 53.523 52.037 -0.046 0.000 0.624 218 A CB -0.811 18.136 19.000 -0.089 0.000 0.822 218 A HN 0.407 nan 8.150 nan 0.000 0.444 219 L N -0.848 120.372 121.223 -0.005 0.000 2.017 219 L HA -0.126 4.214 4.340 0.001 0.000 0.208 219 L C 2.261 179.206 176.870 0.125 0.000 1.073 219 L CA 2.156 57.027 54.840 0.052 0.000 0.745 219 L CB -0.678 41.386 42.059 0.010 0.000 0.894 219 L HN 0.358 nan 8.230 nan 0.000 0.432 220 L N -0.442 120.822 121.223 0.068 0.000 2.056 220 L HA -0.153 4.188 4.340 0.001 0.000 0.207 220 L C 2.685 179.604 176.870 0.081 0.000 1.078 220 L CA 1.628 56.511 54.840 0.070 0.000 0.749 220 L CB -0.610 41.473 42.059 0.040 0.000 0.901 220 L HN 0.235 nan 8.230 nan 0.000 0.433 221 R N -1.870 118.663 120.500 0.054 0.000 2.096 221 R HA -0.232 4.109 4.340 0.001 0.000 0.235 221 R C 2.266 178.600 176.300 0.057 0.000 1.127 221 R CA 1.848 57.964 56.100 0.027 0.000 0.968 221 R CB -0.763 29.525 30.300 -0.020 0.000 0.861 221 R HN 0.470 nan 8.270 nan 0.000 0.440 222 Y N 1.650 121.933 120.300 -0.028 0.000 2.145 222 Y HA -0.190 4.361 4.550 0.001 0.000 0.286 222 Y C 1.920 177.940 175.900 0.199 0.000 1.145 222 Y CA 1.467 59.559 58.100 -0.013 0.000 1.148 222 Y CB -0.379 38.066 38.460 -0.024 0.000 0.981 222 Y HN -0.072 nan 8.280 nan 0.000 0.507 223 L N -0.868 120.446 121.223 0.151 0.000 2.042 223 L HA -0.231 4.110 4.340 0.001 0.000 0.210 223 L C 2.328 179.323 176.870 0.208 0.000 1.076 223 L CA 1.263 56.193 54.840 0.151 0.000 0.749 223 L CB -0.770 41.356 42.059 0.112 0.000 0.893 223 L HN 0.139 nan 8.230 nan 0.000 0.432 224 V N -0.326 119.678 119.914 0.150 0.000 2.759 224 V HA -0.204 3.917 4.120 0.001 0.000 0.256 224 V C 2.551 178.761 176.094 0.193 0.000 1.080 224 V CA 1.688 64.097 62.300 0.181 0.000 1.101 224 V CB -0.414 31.511 31.823 0.171 0.000 0.698 224 V HN 0.629 nan 8.190 nan 0.000 0.477 225 S N -0.533 115.214 115.700 0.078 0.000 2.547 225 S HA -0.071 4.399 4.470 0.001 0.000 0.235 225 S C 1.604 176.227 174.600 0.038 0.000 0.980 225 S CA 0.873 59.065 58.200 -0.013 0.000 0.941 225 S CB -0.723 62.339 63.200 -0.231 0.000 0.763 225 S HN 0.522 nan 8.310 nan 0.000 0.532 226 F N 1.759 121.751 119.950 0.069 0.000 2.661 226 F HA 0.297 4.825 4.527 0.001 0.000 0.298 226 F C 2.505 178.372 175.800 0.112 0.000 1.137 226 F CA 0.270 58.332 58.000 0.104 0.000 1.454 226 F CB -0.224 38.801 39.000 0.041 0.000 1.103 226 F HN 0.178 nan 8.300 nan 0.000 0.577 227 R N 1.116 121.766 120.500 0.251 0.000 2.170 227 R HA -0.148 4.192 4.340 0.001 0.000 0.242 227 R C 0.046 176.390 176.300 0.073 0.000 1.145 227 R CA 1.468 57.645 56.100 0.129 0.000 0.984 227 R CB -0.103 30.273 30.300 0.127 0.000 0.869 227 R HN 0.272 nan 8.270 nan 0.000 0.455 228 E N -0.593 119.687 120.200 0.133 0.000 3.898 228 E HA 0.094 4.445 4.350 0.001 0.000 0.219 228 E C -1.457 175.243 176.600 0.166 0.000 1.207 228 E CA -0.238 56.224 56.400 0.104 0.000 1.240 228 E CB 0.921 30.678 29.700 0.096 0.000 1.239 228 E HN 0.198 nan 8.360 nan 0.000 0.422 229 H N 0.672 119.765 119.070 0.039 0.000 2.600 229 H HA 0.345 4.901 4.556 0.001 0.000 0.357 229 H C -1.290 174.047 175.328 0.014 0.000 1.106 229 H CA -0.842 55.208 56.048 0.004 0.000 1.193 229 H CB 1.161 30.890 29.762 -0.056 0.000 1.594 229 H HN 0.140 nan 8.280 nan 0.000 0.526 230 N N 3.832 122.307 118.700 -0.375 0.000 2.457 230 N HA 0.280 5.020 4.740 0.001 0.000 0.250 230 N C -1.198 174.062 175.510 -0.415 0.000 0.982 230 N CA -0.194 52.692 53.050 -0.274 0.000 0.941 230 N CB 0.515 38.909 38.487 -0.156 0.000 1.120 230 N HN 0.625 nan 8.380 nan 0.000 0.505 231 E N 1.948 122.021 120.200 -0.212 0.000 2.401 231 E HA 0.202 4.553 4.350 0.001 0.000 0.280 231 E C -1.314 175.361 176.600 0.125 0.000 1.039 231 E CA -0.696 55.639 56.400 -0.109 0.000 0.814 231 E CB 1.118 30.747 29.700 -0.118 0.000 1.275 231 E HN 0.276 nan 8.360 nan 0.000 0.448 232 F N 1.824 121.690 119.950 -0.139 0.000 2.410 232 F HA 0.137 4.665 4.527 0.001 0.000 0.334 232 F C 1.886 177.597 175.800 -0.148 0.000 1.134 232 F CA -0.261 57.619 58.000 -0.200 0.000 1.227 232 F CB 0.350 39.263 39.000 -0.145 0.000 1.194 232 F HN 0.556 nan 8.300 nan 0.000 0.571 233 H N 1.406 120.338 119.070 -0.231 0.000 2.353 233 H HA -0.148 4.408 4.556 0.001 0.000 0.298 233 H C 1.756 177.019 175.328 -0.109 0.000 1.103 233 H CA 2.104 57.885 56.048 -0.445 0.000 1.293 233 H CB -0.298 28.897 29.762 -0.945 0.000 1.372 233 H HN 0.590 nan 8.280 nan 0.000 0.501 234 E N 0.692 120.944 120.200 0.087 0.000 2.077 234 E HA -0.143 4.208 4.350 0.001 0.000 0.193 234 E C 2.383 179.031 176.600 0.079 0.000 0.989 234 E CA 1.129 57.584 56.400 0.091 0.000 0.800 234 E CB -0.090 29.687 29.700 0.128 0.000 0.746 234 E HN 0.599 nan 8.360 nan 0.000 0.452 235 Q N -0.341 119.527 119.800 0.113 0.000 2.123 235 Q HA -0.102 4.239 4.340 0.001 0.000 0.199 235 Q C 2.425 178.494 176.000 0.116 0.000 0.966 235 Q CA 1.199 57.059 55.803 0.095 0.000 0.845 235 Q CB -0.378 28.401 28.738 0.068 0.000 0.907 235 Q HN 0.386 nan 8.270 nan 0.000 0.439 236 C N 0.350 119.725 119.300 0.125 0.000 2.413 236 C HA -0.113 4.348 4.460 0.001 0.000 0.276 236 C C 2.598 177.626 174.990 0.063 0.000 1.248 236 C CA 0.711 59.797 59.018 0.114 0.000 1.742 236 C CB -0.793 26.974 27.740 0.045 0.000 2.017 236 C HN 0.350 nan 8.230 nan 0.000 0.481 237 V N 0.865 120.818 119.914 0.064 0.000 2.358 237 V HA -0.186 3.934 4.120 0.001 0.000 0.246 237 V C 2.498 178.617 176.094 0.042 0.000 1.047 237 V CA 2.435 64.760 62.300 0.042 0.000 1.035 237 V CB -0.791 31.054 31.823 0.037 0.000 0.658 237 V HN 0.610 nan 8.190 nan 0.000 0.452 238 E N -0.242 119.948 120.200 -0.016 0.000 2.150 238 E HA -0.237 4.114 4.350 0.001 0.000 0.193 238 E C 2.399 179.135 176.600 0.225 0.000 0.985 238 E CA 1.063 57.439 56.400 -0.041 0.000 0.814 238 E CB -0.161 29.497 29.700 -0.070 0.000 0.752 238 E HN 0.462 nan 8.360 nan 0.000 0.466 239 R N 0.969 121.618 120.500 0.247 0.000 2.066 239 R HA -0.110 4.230 4.340 0.001 0.000 0.232 239 R C 2.281 178.860 176.300 0.465 0.000 1.131 239 R CA 1.053 57.364 56.100 0.352 0.000 0.955 239 R CB -0.144 30.377 30.300 0.369 0.000 0.851 239 R HN 0.114 nan 8.270 nan 0.000 0.432 240 I N 0.186 121.021 120.570 0.440 0.000 2.163 240 I HA -0.298 3.872 4.170 0.001 0.000 0.243 240 I C 2.187 178.504 176.117 0.334 0.000 1.085 240 I CA 1.378 62.963 61.300 0.475 0.000 1.347 240 I CB -0.379 37.796 38.000 0.291 0.000 1.044 240 I HN 0.194 nan 8.210 nan 0.000 0.408 241 F N 1.916 121.958 119.950 0.152 0.000 2.095 241 F HA -0.321 4.207 4.527 0.001 0.000 0.298 241 F C 2.862 178.770 175.800 0.179 0.000 1.104 241 F CA 2.362 60.438 58.000 0.126 0.000 1.232 241 F CB -0.398 38.642 39.000 0.066 0.000 0.987 241 F HN 0.149 nan 8.300 nan 0.000 0.475 242 T N -2.736 112.131 114.554 0.521 0.000 2.857 242 T HA -0.145 4.205 4.350 0.001 0.000 0.266 242 T C 1.626 176.456 174.700 0.218 0.000 1.048 242 T CA 1.341 63.680 62.100 0.399 0.000 1.139 242 T CB -0.610 68.501 68.868 0.404 0.000 0.874 242 T HN 0.204 nan 8.240 nan 0.000 0.455 243 D N 1.390 121.946 120.400 0.258 0.000 2.097 243 D HA 0.129 4.770 4.640 0.001 0.000 0.197 243 D C 1.288 177.655 176.300 0.113 0.000 0.984 243 D CA 0.441 54.585 54.000 0.241 0.000 0.826 243 D CB -0.389 40.591 40.800 0.300 0.000 0.973 243 D HN 0.460 nan 8.370 nan 0.000 0.460 247 Y N 1.293 121.539 120.300 -0.089 0.000 2.365 247 Y HA 0.203 4.754 4.550 0.001 0.000 0.293 247 Y C 2.047 177.874 175.900 -0.121 0.000 1.119 247 Y CA 1.288 59.323 58.100 -0.109 0.000 1.203 247 Y CB 0.408 38.777 38.460 -0.151 0.000 1.026 247 Y HN 0.220 nan 8.280 nan 0.000 0.549 248 C N -1.209 118.088 119.300 -0.004 0.000 3.019 248 C HA 0.090 4.551 4.460 0.001 0.000 0.295 248 C C 0.537 175.481 174.990 -0.077 0.000 1.256 248 C CA -0.358 58.614 59.018 -0.077 0.000 1.706 248 C CB -0.451 27.183 27.740 -0.178 0.000 2.153 248 C HN 0.440 nan 8.230 nan 0.000 0.618 249 Q N 0.685 120.446 119.800 -0.066 0.000 2.423 249 Q HA -0.164 4.177 4.340 0.001 0.000 0.332 249 Q C -2.164 173.822 176.000 -0.025 0.000 1.355 249 Q CA 0.582 56.359 55.803 -0.044 0.000 0.947 249 Q CB -1.602 27.119 28.738 -0.028 0.000 1.189 249 Q HN 0.554 nan 8.270 nan 0.000 0.418 250 P HA -0.047 nan 4.420 nan 0.000 0.274 250 P C 0.497 177.836 177.300 0.065 0.000 1.237 250 P CA -0.042 63.082 63.100 0.040 0.000 0.793 250 P CB 0.722 32.458 31.700 0.060 0.000 0.977 251 Q N 0.842 120.715 119.800 0.122 0.000 2.172 251 Q HA -0.030 4.311 4.340 0.001 0.000 0.200 251 Q C 0.104 176.147 176.000 0.071 0.000 0.964 251 Q CA 0.889 56.757 55.803 0.107 0.000 0.855 251 Q CB 0.152 28.988 28.738 0.165 0.000 0.918 251 Q HN 0.640 nan 8.270 nan 0.000 0.444 252 S N -0.733 115.019 115.700 0.087 0.000 2.556 252 S HA 0.657 5.128 4.470 0.001 0.000 0.271 252 S C -1.293 173.395 174.600 0.147 0.000 1.135 252 S CA -1.055 57.166 58.200 0.036 0.000 0.858 252 S CB 2.183 65.228 63.200 -0.259 0.000 1.114 252 S HN 0.190 nan 8.310 nan 0.000 0.468 253 L N 0.767 122.139 121.223 0.249 0.000 2.549 253 L HA 0.799 5.139 4.340 0.001 0.000 0.259 253 L C -1.453 175.619 176.870 0.335 0.000 0.934 253 L CA 0.208 55.169 54.840 0.201 0.000 0.865 253 L CB 2.184 44.157 42.059 -0.144 0.000 1.352 253 L HN 0.958 nan 8.230 nan 0.000 0.410 254 T N 3.516 118.210 114.554 0.234 0.000 2.881 254 T HA 0.734 5.085 4.350 0.001 0.000 0.290 254 T C -1.305 173.437 174.700 0.069 0.000 1.000 254 T CA -0.460 61.697 62.100 0.096 0.000 0.978 254 T CB 1.830 70.674 68.868 -0.040 0.000 0.997 254 T HN 0.375 nan 8.240 nan 0.000 0.443 255 V N 4.093 124.033 119.914 0.043 0.000 2.487 255 V HA 0.565 4.686 4.120 0.001 0.000 0.298 255 V C -1.424 174.670 176.094 0.000 0.000 1.028 255 V CA -0.842 61.497 62.300 0.066 0.000 0.860 255 V CB 1.430 33.349 31.823 0.160 0.000 0.991 255 V HN 0.837 nan 8.190 nan 0.000 0.427 256 Y N 4.188 124.433 120.300 -0.092 0.000 2.354 256 Y HA 0.799 5.350 4.550 0.001 0.000 0.330 256 Y C -0.275 175.611 175.900 -0.023 0.000 1.011 256 Y CA -1.215 56.866 58.100 -0.033 0.000 1.099 256 Y CB 1.648 40.166 38.460 0.096 0.000 1.179 256 Y HN 0.766 nan 8.280 nan 0.000 0.442 257 A N 6.593 129.307 122.820 -0.178 0.000 2.355 257 A HA 0.899 5.219 4.320 0.001 0.000 0.324 257 A C -1.057 176.208 177.584 -0.532 0.000 1.117 257 A CA -1.030 50.754 52.037 -0.422 0.000 0.785 257 A CB 1.229 19.998 19.000 -0.385 0.000 1.254 257 A HN 0.785 nan 8.150 nan 0.000 0.453 258 R N 1.341 121.477 120.500 -0.607 0.000 2.435 258 R HA 0.430 4.770 4.340 0.001 0.000 0.308 258 R C -1.794 174.269 176.300 -0.395 0.000 0.975 258 R CA -0.210 55.646 56.100 -0.405 0.000 0.867 258 R CB 1.408 31.496 30.300 -0.355 0.000 1.171 258 R HN 0.748 nan 8.270 nan 0.000 0.470 259 Y N 0.590 120.755 120.300 -0.225 0.000 2.419 259 Y HA 0.183 4.734 4.550 0.001 0.000 0.328 259 Y C 1.319 177.163 175.900 -0.094 0.000 1.162 259 Y CA -0.391 57.568 58.100 -0.236 0.000 1.174 259 Y CB 1.643 39.788 38.460 -0.524 0.000 1.228 259 Y HN 0.508 nan 8.280 nan 0.000 0.473 260 T N 0.136 114.778 114.554 0.147 0.000 2.898 260 T HA 0.269 4.619 4.350 0.001 0.000 0.301 260 T C 0.095 174.874 174.700 0.132 0.000 1.049 260 T CA -1.076 61.094 62.100 0.118 0.000 1.095 260 T CB 0.493 69.435 68.868 0.123 0.000 0.976 260 T HN 0.744 nan 8.240 nan 0.000 0.539 261 R N 1.453 122.005 120.500 0.087 0.000 2.694 261 R HA 0.357 4.698 4.340 0.001 0.000 0.268 261 R C -0.386 175.964 176.300 0.083 0.000 1.061 261 R CA -0.689 55.468 56.100 0.094 0.000 1.133 261 R CB 0.455 30.807 30.300 0.087 0.000 1.020 261 R HN 0.557 nan 8.270 nan 0.000 0.475 262 R N 1.203 121.745 120.500 0.070 0.000 2.513 262 R HA 0.247 4.588 4.340 0.001 0.000 0.301 262 R C -0.049 176.279 176.300 0.047 0.000 0.968 262 R CA -0.180 55.951 56.100 0.052 0.000 0.872 262 R CB 1.884 32.199 30.300 0.026 0.000 1.177 262 R HN 1.089 nan 8.270 nan 0.000 0.444 263 G N 1.000 109.826 108.800 0.042 0.000 2.249 263 G HA2 -0.281 3.680 3.960 0.001 0.000 0.273 263 G HA3 -0.281 3.680 3.960 0.001 0.000 0.273 263 G C 0.813 175.743 174.900 0.051 0.000 1.036 263 G CA 0.933 46.059 45.100 0.043 0.000 0.824 263 G HN 1.210 nan 8.290 nan 0.000 0.504 264 G N -2.658 106.178 108.800 0.060 0.000 2.175 264 G HA2 0.104 4.065 3.960 0.001 0.000 0.244 264 G HA3 0.104 4.065 3.960 0.001 0.000 0.244 264 G C 0.174 175.170 174.900 0.161 0.000 0.982 264 G CA 0.796 45.951 45.100 0.092 0.000 0.641 264 G HN 2.107 nan 8.290 nan 0.000 0.527 265 L N -0.983 120.315 121.223 0.125 0.000 2.434 265 L HA 0.945 5.286 4.340 0.001 0.000 0.260 265 L C -0.739 176.208 176.870 0.128 0.000 0.983 265 L CA -1.950 52.969 54.840 0.132 0.000 0.820 265 L CB 1.274 43.325 42.059 -0.012 0.000 1.361 265 L HN 0.227 nan 8.230 nan 0.000 0.410 266 D N 0.591 121.068 120.400 0.129 0.000 2.350 266 D HA 0.758 5.399 4.640 0.001 0.000 0.238 266 D C -0.654 175.525 176.300 -0.203 0.000 0.989 266 D CA -0.374 53.645 54.000 0.032 0.000 0.921 266 D CB 1.848 42.734 40.800 0.144 0.000 1.297 266 D HN 0.599 nan 8.370 nan 0.000 0.490 267 I N 0.592 120.973 120.570 -0.317 0.000 2.436 267 I HA 0.327 4.498 4.170 0.001 0.000 0.289 267 I C -0.650 175.382 176.117 -0.142 0.000 1.010 267 I CA -0.908 60.032 61.300 -0.600 0.000 1.098 267 I CB 1.596 39.123 38.000 -0.789 0.000 1.266 267 I HN 0.259 nan 8.210 nan 0.000 0.434 268 N N 7.123 125.771 118.700 -0.086 0.000 2.762 268 N HA 0.303 5.044 4.740 0.001 0.000 0.252 268 N C -2.820 172.831 175.510 0.236 0.000 1.269 268 N CA -1.274 51.833 53.050 0.096 0.000 0.799 268 N CB 1.719 40.296 38.487 0.150 0.000 1.173 268 N HN 0.205 nan 8.380 nan 0.000 0.516 269 P HA 0.222 nan 4.420 nan 0.000 0.281 269 P C -0.930 176.599 177.300 0.381 0.000 1.252 269 P CA -0.132 63.108 63.100 0.233 0.000 0.778 269 P CB 0.343 32.126 31.700 0.138 0.000 0.895 270 F N 4.422 124.472 119.950 0.166 0.000 2.477 270 F HA 0.562 5.090 4.527 0.001 0.000 0.335 270 F C -0.325 175.456 175.800 -0.032 0.000 1.130 270 F CA -0.619 57.443 58.000 0.103 0.000 0.948 270 F CB 1.291 40.231 39.000 -0.099 0.000 1.154 270 F HN 0.069 nan 8.300 nan 0.000 0.439 271 R N 4.145 124.357 120.500 -0.480 0.000 2.575 271 R HA 0.541 4.882 4.340 0.001 0.000 0.293 271 R C -1.371 174.664 176.300 -0.442 0.000 0.983 271 R CA -0.845 54.971 56.100 -0.474 0.000 0.887 271 R CB 1.657 31.537 30.300 -0.700 0.000 1.184 271 R HN 0.677 nan 8.270 nan 0.000 0.445 272 S N -0.264 115.293 115.700 -0.239 0.000 2.556 272 S HA 0.246 4.716 4.470 0.001 0.000 0.271 272 S C 0.801 175.548 174.600 0.245 0.000 1.135 272 S CA -0.262 57.972 58.200 0.056 0.000 0.858 272 S CB 1.433 64.580 63.200 -0.089 0.000 1.114 272 S HN 0.587 nan 8.310 nan 0.000 0.468 273 S N 1.726 117.739 115.700 0.522 0.000 2.461 273 S HA -0.033 4.438 4.470 0.001 0.000 0.228 273 S C 1.155 175.983 174.600 0.380 0.000 1.005 273 S CA 1.206 59.697 58.200 0.485 0.000 0.942 273 S CB -0.515 62.990 63.200 0.508 0.000 0.776 273 S HN 0.953 nan 8.310 nan 0.000 0.514 274 H N -1.264 117.916 119.070 0.182 0.000 3.899 274 H HA 0.394 4.951 4.556 0.001 0.000 0.260 274 H C 0.330 175.743 175.328 0.142 0.000 1.122 274 H CA -0.354 55.777 56.048 0.138 0.000 1.165 274 H CB -0.296 29.534 29.762 0.114 0.000 1.503 274 H HN 0.440 nan 8.280 nan 0.000 0.671 275 Q N 0.854 120.460 119.800 -0.323 0.000 2.226 275 Q HA 0.449 4.790 4.340 0.001 0.000 0.256 275 Q C -0.007 176.072 176.000 0.133 0.000 0.962 275 Q CA -0.414 55.322 55.803 -0.111 0.000 0.887 275 Q CB 2.100 30.785 28.738 -0.087 0.000 1.282 275 Q HN 0.135 nan 8.270 nan 0.000 0.449 276 S N 0.488 116.208 115.700 0.034 0.000 2.475 276 S HA 0.371 4.842 4.470 0.001 0.000 0.224 276 S C -0.385 174.083 174.600 -0.219 0.000 1.042 276 S CA 0.356 58.555 58.200 -0.001 0.000 0.935 276 S CB 0.749 63.923 63.200 -0.044 0.000 0.801 276 S HN 0.681 nan 8.310 nan 0.000 0.509 277 A N 1.293 123.724 122.820 -0.648 0.000 2.597 277 A HA 0.659 4.979 4.320 0.001 0.000 0.292 277 A C -3.167 173.620 177.584 -1.329 0.000 1.057 277 A CA -1.402 49.960 52.037 -1.126 0.000 0.674 277 A CB 0.449 19.152 19.000 -0.496 0.000 1.278 277 A HN 0.004 nan 8.150 nan 0.000 0.416 278 P HA 0.219 nan 4.420 nan 0.000 0.274 278 P C 0.061 177.070 177.300 -0.486 0.000 1.246 278 P CA -0.190 62.445 63.100 -0.775 0.000 0.795 278 P CB 0.563 31.846 31.700 -0.696 0.000 1.006 279 N N -0.467 117.928 118.700 -0.508 0.000 2.244 279 N HA -0.104 4.637 4.740 0.001 0.000 0.183 279 N C 0.459 175.726 175.510 -0.405 0.000 1.016 279 N CA 1.203 53.908 53.050 -0.576 0.000 0.866 279 N CB -0.428 37.498 38.487 -0.936 0.000 0.980 279 N HN 0.660 nan 8.380 nan 0.000 0.430 280 H N -3.219 115.823 119.070 -0.045 0.000 3.085 280 H HA 0.287 4.843 4.556 0.001 0.000 0.356 280 H C -1.360 173.995 175.328 0.046 0.000 1.178 280 H CA -0.855 55.195 56.048 0.002 0.000 1.214 280 H CB 0.736 30.511 29.762 0.020 0.000 1.881 280 H HN -0.217 nan 8.280 nan 0.000 0.538 281 N N 2.395 121.221 118.700 0.209 0.000 3.324 281 N HA 0.061 4.801 4.740 0.001 0.000 0.302 281 N C -0.954 174.654 175.510 0.163 0.000 1.360 281 N CA -0.108 53.056 53.050 0.189 0.000 1.190 281 N CB 0.287 38.862 38.487 0.147 0.000 1.462 281 N HN 0.499 nan 8.380 nan 0.000 0.532 282 Q N 0.855 120.727 119.800 0.121 0.000 2.243 282 Q HA 0.290 4.630 4.340 0.001 0.000 0.252 282 Q C 0.418 176.460 176.000 0.069 0.000 0.909 282 Q CA -0.745 55.094 55.803 0.061 0.000 0.922 282 Q CB 1.932 30.626 28.738 -0.074 0.000 1.215 282 Q HN 0.493 nan 8.270 nan 0.000 0.427 286 R N 0.690 121.135 120.500 -0.092 0.000 2.276 286 R HA 0.203 4.544 4.340 0.001 0.000 0.196 286 R C 0.738 176.987 176.300 -0.086 0.000 0.961 286 R CA 0.284 56.324 56.100 -0.101 0.000 1.024 286 R CB 0.101 30.340 30.300 -0.102 0.000 0.940 286 R HN 0.631 nan 8.270 nan 0.000 0.480 287 Q N 0.000 119.762 119.800 -0.064 0.000 2.315 287 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 287 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 287 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 287 Q HN 0.000 nan 8.270 nan 0.000 0.481