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 3bwq_1_E DATA FIRST_RESID 32 DATA SEQUENCE IEVLGVKTGX DSFTEVECFL NPQMGNPDEH QKGLSKSLAA EKQFTDDSPD DATA SEQUENCE KEQLPCYSVA RIPLPNINED LTCGNILMWE AVTVKTEVIG VTAMLNLHSG DATA SEQUENCE TQKTHENGAG KPIQGSNFHF FAVGGEPLEL QGVLANYRTK YPAQTVTPKN DATA SEQUENCE ATVDSQQMNT DHKAVLDKDN AYPVECWVPD PSKNENTRYF GTYTGGENVP DATA SEQUENCE PVLHITNTAT TVLLDEQGVG PLCKADSLYV SAVDICGLFT NTSGTQQWKG DATA SEQUENCE LPRYFKITLR KRSVKN 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.111 176.117 -0.010 0.000 1.063 32 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 32 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 33 E N 5.975 126.168 120.200 -0.012 0.000 2.259 33 E HA 0.509 4.861 4.350 0.003 0.000 0.281 33 E C -1.107 175.483 176.600 -0.016 0.000 1.037 33 E CA -0.446 55.946 56.400 -0.013 0.000 0.854 33 E CB 1.287 30.979 29.700 -0.013 0.000 1.051 33 E HN 0.397 nan 8.360 nan 0.000 0.409 34 V N 4.191 124.096 119.914 -0.015 0.000 2.973 34 V HA 0.377 4.499 4.120 0.003 0.000 0.314 34 V C 0.074 176.156 176.094 -0.021 0.000 1.066 34 V CA -0.883 61.406 62.300 -0.019 0.000 1.021 34 V CB 1.245 33.058 31.823 -0.016 0.000 1.076 34 V HN 0.607 nan 8.190 nan 0.000 0.462 35 L N 0.925 122.132 121.223 -0.027 0.000 2.304 35 L HA 0.774 5.115 4.340 0.003 0.000 0.268 35 L C 1.015 177.869 176.870 -0.025 0.000 1.010 35 L CA 0.233 55.058 54.840 -0.026 0.000 0.813 35 L CB 1.099 43.139 42.059 -0.032 0.000 1.315 35 L HN 0.853 nan 8.230 nan 0.000 0.445 36 G N -0.313 108.474 108.800 -0.021 0.000 2.732 36 G HA2 0.380 4.342 3.960 0.003 0.000 0.244 36 G HA3 0.380 4.342 3.960 0.003 0.000 0.244 36 G C -0.227 174.658 174.900 -0.026 0.000 1.226 36 G CA -0.156 44.933 45.100 -0.018 0.000 0.860 36 G HN 0.682 nan 8.290 nan 0.000 0.583 37 V N -1.173 118.728 119.914 -0.020 0.000 2.775 37 V HA 0.546 4.668 4.120 0.003 0.000 0.299 37 V C 0.399 176.473 176.094 -0.034 0.000 1.062 37 V CA -0.864 61.418 62.300 -0.030 0.000 1.063 37 V CB 1.045 32.859 31.823 -0.014 0.000 0.994 37 V HN 0.911 nan 8.190 nan 0.000 0.483 38 K N 2.706 123.070 120.400 -0.060 0.000 2.139 38 K HA 0.656 4.978 4.320 0.003 0.000 0.243 38 K C -0.320 176.253 176.600 -0.045 0.000 0.983 38 K CA -0.511 55.742 56.287 -0.058 0.000 0.890 38 K CB 1.949 34.395 32.500 -0.089 0.000 1.090 38 K HN 0.871 nan 8.250 nan 0.000 0.445 39 T N -0.257 114.289 114.554 -0.013 0.000 2.905 39 T HA 0.787 5.138 4.350 0.003 0.000 0.283 39 T C -0.385 174.346 174.700 0.051 0.000 1.031 39 T CA -0.139 61.985 62.100 0.041 0.000 1.002 39 T CB 1.543 70.443 68.868 0.054 0.000 1.200 39 T HN 0.964 nan 8.240 nan 0.000 0.560 43 S N -1.378 114.436 115.700 0.190 0.000 2.524 43 S HA 0.491 4.962 4.470 0.003 0.000 0.215 43 S C 0.170 174.760 174.600 -0.016 0.000 0.986 43 S CA -0.006 58.207 58.200 0.023 0.000 0.911 43 S CB -0.186 62.965 63.200 -0.081 0.000 0.805 43 S HN 0.358 nan 8.310 nan 0.000 0.501 44 F N 0.677 120.750 119.950 0.205 0.000 2.585 44 F HA 0.755 5.282 4.527 0.001 0.000 0.350 44 F C 0.549 176.475 175.800 0.211 0.000 1.074 44 F CA -0.509 57.626 58.000 0.226 0.000 1.032 44 F CB 1.721 40.788 39.000 0.112 0.000 1.330 44 F HN -0.112 nan 8.300 nan 0.000 0.495 45 T N -0.113 114.602 114.554 0.269 0.000 2.927 45 T HA 0.269 4.621 4.350 0.003 0.000 0.350 45 T C -2.031 172.636 174.700 -0.055 0.000 1.746 45 T CA -0.758 61.344 62.100 0.002 0.000 1.081 45 T CB 0.974 69.655 68.868 -0.311 0.000 1.551 45 T HN 0.605 nan 8.240 nan 0.000 0.489 46 E N 1.259 121.414 120.200 -0.074 0.000 2.238 46 E HA 0.677 5.029 4.350 0.003 0.000 0.267 46 E C -0.836 175.696 176.600 -0.114 0.000 0.887 46 E CA -1.063 55.292 56.400 -0.074 0.000 0.769 46 E CB 2.500 32.185 29.700 -0.026 0.000 1.187 46 E HN 0.577 nan 8.360 nan 0.000 0.416 47 V N -0.794 119.044 119.914 -0.127 0.000 2.876 47 V HA 0.684 4.806 4.120 0.003 0.000 0.312 47 V C -0.686 175.331 176.094 -0.129 0.000 1.085 47 V CA -0.856 61.365 62.300 -0.131 0.000 0.945 47 V CB 1.805 33.522 31.823 -0.176 0.000 1.017 47 V HN 0.856 nan 8.190 nan 0.000 0.428 48 E N 2.044 122.176 120.200 -0.114 0.000 2.392 48 E HA 0.824 5.175 4.350 0.003 0.000 0.269 48 E C -1.397 175.110 176.600 -0.155 0.000 0.924 48 E CA -0.902 55.388 56.400 -0.184 0.000 0.784 48 E CB 2.336 32.010 29.700 -0.044 0.000 1.292 48 E HN 1.028 nan 8.360 nan 0.000 0.447 49 C N 1.543 120.680 119.300 -0.272 0.000 3.146 49 C HA 0.539 5.001 4.460 0.003 0.000 0.405 49 C C -1.987 172.938 174.990 -0.108 0.000 1.012 49 C CA -0.682 58.276 59.018 -0.101 0.000 1.217 49 C CB 0.098 27.778 27.740 -0.100 0.000 1.599 49 C HN 0.727 nan 8.230 nan 0.000 0.567 50 F N 5.479 125.541 119.950 0.186 0.000 2.385 50 F HA 0.591 5.120 4.527 0.004 0.000 0.360 50 F C 0.335 176.235 175.800 0.166 0.000 1.122 50 F CA -0.465 57.663 58.000 0.213 0.000 1.090 50 F CB 1.232 40.337 39.000 0.176 0.000 1.150 50 F HN 0.394 nan 8.300 nan 0.000 0.472 51 L N 4.816 126.253 121.223 0.355 0.000 2.280 51 L HA 0.367 4.708 4.340 0.003 0.000 0.287 51 L C -0.246 176.764 176.870 0.233 0.000 1.023 51 L CA -0.716 54.286 54.840 0.270 0.000 0.819 51 L CB 0.690 42.932 42.059 0.305 0.000 1.212 51 L HN 0.554 nan 8.230 nan 0.000 0.420 52 N N 5.377 124.183 118.700 0.177 0.000 2.479 52 N HA 0.209 4.951 4.740 0.003 0.000 0.257 52 N C -2.274 173.314 175.510 0.130 0.000 1.232 52 N CA -0.910 52.222 53.050 0.137 0.000 0.920 52 N CB 0.571 39.117 38.487 0.099 0.000 1.105 52 N HN 0.342 nan 8.380 nan 0.000 0.444 53 P HA 0.149 nan 4.420 nan 0.000 0.276 53 P C -0.883 176.469 177.300 0.086 0.000 1.244 53 P CA -0.241 62.918 63.100 0.099 0.000 0.801 53 P CB 0.839 32.590 31.700 0.084 0.000 1.006 54 Q N 1.758 121.607 119.800 0.080 0.000 2.965 54 Q HA 0.268 4.610 4.340 0.003 0.000 0.288 54 Q C 0.488 176.526 176.000 0.064 0.000 0.974 54 Q CA -0.460 55.389 55.803 0.076 0.000 0.849 54 Q CB 1.181 29.974 28.738 0.091 0.000 1.280 54 Q HN 0.399 nan 8.270 nan 0.000 0.441 55 M N -1.318 118.325 119.600 0.071 0.000 2.447 55 M HA 0.163 4.645 4.480 0.003 0.000 0.264 55 M C 1.148 177.515 176.300 0.112 0.000 1.095 55 M CA 1.185 56.538 55.300 0.088 0.000 1.125 55 M CB 0.088 32.764 32.600 0.126 0.000 1.389 55 M HN 0.597 nan 8.290 nan 0.000 0.459 56 G N -0.598 108.259 108.800 0.094 0.000 3.675 56 G HA2 -0.168 3.794 3.960 0.003 0.000 0.206 56 G HA3 -0.168 3.794 3.960 0.003 0.000 0.206 56 G C -0.151 174.793 174.900 0.072 0.000 1.086 56 G CA -0.252 44.903 45.100 0.092 0.000 0.894 56 G HN 0.270 nan 8.290 nan 0.000 0.412 57 N N 0.884 119.625 118.700 0.068 0.000 2.610 57 N HA -0.112 4.629 4.740 0.003 0.000 0.271 57 N C -1.334 174.202 175.510 0.042 0.000 1.146 57 N CA 1.141 54.220 53.050 0.048 0.000 0.711 57 N CB -0.540 37.969 38.487 0.037 0.000 0.883 57 N HN 0.470 nan 8.380 nan 0.000 0.548 58 P HA -0.143 nan 4.420 nan 0.000 0.219 58 P C 0.228 177.550 177.300 0.037 0.000 1.146 58 P CA 1.688 64.817 63.100 0.047 0.000 0.808 58 P CB 0.301 32.034 31.700 0.054 0.000 0.779 59 D N -2.533 117.886 120.400 0.032 0.000 2.768 59 D HA -0.000 4.641 4.640 0.003 0.000 0.327 59 D C 0.851 177.129 176.300 -0.038 0.000 1.302 59 D CA -0.695 53.311 54.000 0.011 0.000 0.897 59 D CB -0.035 40.796 40.800 0.051 0.000 1.420 59 D HN -0.029 nan 8.370 nan 0.000 0.494 60 E N -0.999 119.118 120.200 -0.138 0.000 2.265 60 E HA -0.224 4.127 4.350 0.003 0.000 0.196 60 E C 0.767 177.202 176.600 -0.274 0.000 0.996 60 E CA 1.044 57.297 56.400 -0.244 0.000 0.832 60 E CB -0.457 29.020 29.700 -0.371 0.000 0.756 60 E HN 0.443 nan 8.360 nan 0.000 0.491 61 H N 0.304 119.373 119.070 -0.002 0.000 2.553 61 H HA 0.200 4.757 4.556 0.003 0.000 0.265 61 H C 0.438 175.754 175.328 -0.020 0.000 0.964 61 H CA 0.419 56.461 56.048 -0.010 0.000 1.156 61 H CB 0.484 30.241 29.762 -0.008 0.000 1.411 61 H HN 0.284 nan 8.280 nan 0.000 0.558 62 Q N 1.209 121.048 119.800 0.065 0.000 2.318 62 Q HA 0.183 4.524 4.340 0.003 0.000 0.371 62 Q C -0.373 175.636 176.000 0.014 0.000 0.896 62 Q CA -0.198 55.623 55.803 0.030 0.000 1.134 62 Q CB 1.003 29.765 28.738 0.041 0.000 1.329 62 Q HN 0.186 nan 8.270 nan 0.000 0.413 63 K N -0.363 120.040 120.400 0.005 0.000 2.298 63 K HA 0.337 4.659 4.320 0.003 0.000 0.280 63 K C 0.907 177.512 176.600 0.008 0.000 1.032 63 K CA 0.539 56.832 56.287 0.010 0.000 0.958 63 K CB 0.978 33.481 32.500 0.004 0.000 0.978 63 K HN 0.494 nan 8.250 nan 0.000 0.472 64 G N 1.737 110.554 108.800 0.027 0.000 2.175 64 G HA2 -0.239 3.723 3.960 0.003 0.000 0.244 64 G HA3 -0.239 3.723 3.960 0.003 0.000 0.244 64 G C -0.089 174.840 174.900 0.047 0.000 0.982 64 G CA -0.271 44.849 45.100 0.034 0.000 0.641 64 G HN 0.439 nan 8.290 nan 0.000 0.527 65 L N 0.900 122.152 121.223 0.048 0.000 2.323 65 L HA 0.760 5.102 4.340 0.003 0.000 0.265 65 L C 0.953 177.893 176.870 0.117 0.000 1.012 65 L CA -0.492 54.395 54.840 0.078 0.000 0.820 65 L CB 2.063 44.137 42.059 0.024 0.000 1.334 65 L HN 0.345 nan 8.230 nan 0.000 0.427 66 S N 0.294 116.100 115.700 0.175 0.000 2.707 66 S HA 0.391 4.863 4.470 0.003 0.000 0.276 66 S C -0.323 174.352 174.600 0.125 0.000 1.179 66 S CA -0.730 57.582 58.200 0.187 0.000 0.992 66 S CB 1.504 64.906 63.200 0.337 0.000 1.030 66 S HN 0.589 nan 8.310 nan 0.000 0.554 67 K N 0.572 121.038 120.400 0.110 0.000 2.276 67 K HA 0.177 4.498 4.320 0.003 0.000 0.259 67 K C -0.226 176.406 176.600 0.053 0.000 1.001 67 K CA -0.268 56.064 56.287 0.075 0.000 0.927 67 K CB 0.158 32.698 32.500 0.066 0.000 0.969 67 K HN 0.693 nan 8.250 nan 0.000 0.490 68 S N 2.384 118.103 115.700 0.032 0.000 2.558 68 S HA 0.001 4.473 4.470 0.003 0.000 0.293 68 S C 0.098 174.688 174.600 -0.017 0.000 1.292 68 S CA -0.235 57.965 58.200 0.002 0.000 1.063 68 S CB 0.072 63.273 63.200 0.002 0.000 0.831 68 S HN 0.369 nan 8.310 nan 0.000 0.499 69 L N 2.657 123.841 121.223 -0.064 0.000 2.305 69 L HA 0.472 4.813 4.340 0.003 0.000 0.281 69 L C 0.729 177.562 176.870 -0.062 0.000 1.085 69 L CA -0.674 54.121 54.840 -0.075 0.000 0.813 69 L CB 0.770 42.719 42.059 -0.182 0.000 1.157 69 L HN 0.732 nan 8.230 nan 0.000 0.436 70 A N 3.072 125.869 122.820 -0.040 0.000 2.287 70 A HA 0.831 5.153 4.320 0.003 0.000 0.273 70 A C -0.100 177.449 177.584 -0.058 0.000 1.091 70 A CA 0.019 52.028 52.037 -0.046 0.000 0.817 70 A CB 1.019 19.995 19.000 -0.041 0.000 1.069 70 A HN 0.841 nan 8.150 nan 0.000 0.492 71 A N -0.450 122.331 122.820 -0.065 0.000 2.593 71 A HA 0.692 5.014 4.320 0.003 0.000 0.290 71 A C -0.071 177.463 177.584 -0.084 0.000 1.126 71 A CA 0.021 52.014 52.037 -0.073 0.000 0.695 71 A CB 0.398 19.357 19.000 -0.068 0.000 1.290 71 A HN 1.190 nan 8.150 nan 0.000 0.414 72 E N -0.353 119.788 120.200 -0.099 0.000 2.722 72 E HA -0.174 4.178 4.350 0.003 0.000 0.265 72 E C -0.282 176.239 176.600 -0.133 0.000 1.081 72 E CA 1.033 57.368 56.400 -0.109 0.000 0.781 72 E CB -1.313 28.342 29.700 -0.074 0.000 1.372 72 E HN 0.541 nan 8.360 nan 0.000 0.423 73 K N 1.082 121.385 120.400 -0.162 0.000 2.202 73 K HA 0.196 4.518 4.320 0.003 0.000 0.264 73 K C 0.530 176.990 176.600 -0.235 0.000 1.010 73 K CA -0.099 56.090 56.287 -0.165 0.000 0.940 73 K CB 0.569 32.979 32.500 -0.150 0.000 0.983 73 K HN 0.136 nan 8.250 nan 0.000 0.475 74 Q N 1.203 120.904 119.800 -0.164 0.000 2.332 74 Q HA 0.029 4.371 4.340 0.003 0.000 0.263 74 Q C 0.761 176.671 176.000 -0.151 0.000 0.979 74 Q CA -0.043 55.677 55.803 -0.138 0.000 0.885 74 Q CB 0.359 29.068 28.738 -0.048 0.000 1.218 74 Q HN 0.476 nan 8.270 nan 0.000 0.405 75 F N 0.585 120.495 119.950 -0.066 0.000 2.120 75 F HA -0.271 4.258 4.527 0.003 0.000 0.300 75 F C 2.469 178.193 175.800 -0.126 0.000 1.095 75 F CA 1.750 59.694 58.000 -0.093 0.000 1.249 75 F CB -0.208 38.745 39.000 -0.078 0.000 0.995 75 F HN 0.611 nan 8.300 nan 0.000 0.480 76 T N -4.069 110.532 114.554 0.078 0.000 3.100 76 T HA -0.003 4.349 4.350 0.003 0.000 0.253 76 T C 0.430 175.105 174.700 -0.042 0.000 1.118 76 T CA 0.660 62.755 62.100 -0.008 0.000 1.058 76 T CB -0.039 68.830 68.868 0.001 0.000 0.953 76 T HN 0.069 nan 8.240 nan 0.000 0.515 77 D N 1.100 121.469 120.400 -0.052 0.000 2.879 77 D HA 0.217 4.859 4.640 0.003 0.000 0.351 77 D C -1.575 174.671 176.300 -0.091 0.000 1.239 77 D CA -0.432 53.529 54.000 -0.065 0.000 0.771 77 D CB 0.141 40.912 40.800 -0.048 0.000 1.176 77 D HN 0.084 nan 8.370 nan 0.000 0.496 78 D N -0.029 120.299 120.400 -0.119 0.000 2.461 78 D HA 0.326 4.967 4.640 0.003 0.000 0.240 78 D C -0.979 175.219 176.300 -0.171 0.000 1.094 78 D CA -0.461 53.450 54.000 -0.148 0.000 0.868 78 D CB 0.949 41.641 40.800 -0.180 0.000 1.062 78 D HN -0.125 nan 8.370 nan 0.000 0.530 79 S N 5.338 120.960 115.700 -0.130 0.000 2.406 79 S HA 0.369 4.841 4.470 0.003 0.000 0.224 79 S C -2.329 172.220 174.600 -0.085 0.000 1.426 79 S CA -1.017 57.111 58.200 -0.120 0.000 1.179 79 S CB 1.223 64.376 63.200 -0.078 0.000 1.042 79 S HN 0.418 nan 8.310 nan 0.000 0.479 80 P HA 0.259 nan 4.420 nan 0.000 0.271 80 P C -0.774 176.535 177.300 0.015 0.000 1.218 80 P CA -0.327 62.757 63.100 -0.027 0.000 0.780 80 P CB 0.610 32.307 31.700 -0.005 0.000 0.901 81 D N 1.595 122.013 120.400 0.031 0.000 2.339 81 D HA 0.026 4.668 4.640 0.003 0.000 0.245 81 D C 1.251 177.593 176.300 0.070 0.000 1.115 81 D CA -0.262 53.764 54.000 0.043 0.000 0.917 81 D CB 1.092 41.915 40.800 0.037 0.000 1.192 81 D HN 0.392 nan 8.370 nan 0.000 0.428 82 K N 0.915 121.356 120.400 0.069 0.000 2.152 82 K HA -0.201 4.120 4.320 0.003 0.000 0.206 82 K C 0.831 177.482 176.600 0.084 0.000 1.048 82 K CA 1.316 57.651 56.287 0.080 0.000 0.933 82 K CB 0.178 32.715 32.500 0.063 0.000 0.721 82 K HN 0.237 nan 8.250 nan 0.000 0.447 83 E N 0.341 120.586 120.200 0.075 0.000 2.418 83 E HA -0.095 4.257 4.350 0.003 0.000 0.197 83 E C 1.342 178.006 176.600 0.108 0.000 1.026 83 E CA 0.679 57.128 56.400 0.081 0.000 0.862 83 E CB 0.202 29.940 29.700 0.064 0.000 0.799 83 E HN 0.363 nan 8.360 nan 0.000 0.518 84 Q N -0.406 119.463 119.800 0.114 0.000 2.392 84 Q HA 0.170 4.511 4.340 0.003 0.000 0.203 84 Q C -0.195 175.933 176.000 0.213 0.000 0.917 84 Q CA 0.213 56.107 55.803 0.151 0.000 0.939 84 Q CB 0.505 29.310 28.738 0.111 0.000 1.063 84 Q HN 0.229 nan 8.270 nan 0.000 0.516 85 L N 2.176 123.497 121.223 0.164 0.000 2.318 85 L HA 0.426 4.767 4.340 0.003 0.000 0.277 85 L C -2.425 174.497 176.870 0.087 0.000 1.008 85 L CA -2.236 52.689 54.840 0.141 0.000 0.846 85 L CB 1.111 43.255 42.059 0.142 0.000 1.220 85 L HN -0.221 nan 8.230 nan 0.000 0.423 86 P HA 0.070 nan 4.420 nan 0.000 0.266 86 P C -0.733 176.554 177.300 -0.020 0.000 1.195 86 P CA -0.180 62.898 63.100 -0.036 0.000 0.768 86 P CB 0.670 32.244 31.700 -0.210 0.000 0.838 87 C N 2.278 121.594 119.300 0.028 0.000 2.719 87 C HA 0.419 4.881 4.460 0.003 0.000 0.327 87 C C -0.119 174.931 174.990 0.099 0.000 1.238 87 C CA -0.532 58.548 59.018 0.103 0.000 1.727 87 C CB 0.529 28.362 27.740 0.155 0.000 2.256 87 C HN 0.500 nan 8.230 nan 0.000 0.489 88 Y N 1.231 121.603 120.300 0.120 0.000 2.597 88 Y HA 0.185 4.736 4.550 0.002 0.000 0.336 88 Y C 1.140 177.118 175.900 0.130 0.000 1.216 88 Y CA 1.038 59.211 58.100 0.121 0.000 1.463 88 Y CB 0.475 38.979 38.460 0.072 0.000 1.303 88 Y HN 0.610 nan 8.280 nan 0.000 0.576 89 S N 2.109 117.986 115.700 0.296 0.000 2.541 89 S HA 0.639 5.110 4.470 0.003 0.000 0.283 89 S C -0.972 173.763 174.600 0.226 0.000 1.196 89 S CA -0.778 57.561 58.200 0.231 0.000 1.062 89 S CB 1.607 64.932 63.200 0.209 0.000 1.009 89 S HN 0.478 nan 8.310 nan 0.000 0.502 90 V N 1.668 121.676 119.914 0.157 0.000 2.817 90 V HA 0.823 4.944 4.120 0.003 0.000 0.303 90 V C -1.394 174.739 176.094 0.064 0.000 1.151 90 V CA -0.430 61.939 62.300 0.115 0.000 0.929 90 V CB 1.581 33.473 31.823 0.115 0.000 1.030 90 V HN 1.065 nan 8.190 nan 0.000 0.427 91 A N 6.332 129.148 122.820 -0.006 0.000 2.386 91 A HA 0.901 5.222 4.320 0.003 0.000 0.311 91 A C -0.663 176.797 177.584 -0.206 0.000 1.068 91 A CA -0.882 51.109 52.037 -0.077 0.000 0.743 91 A CB 1.710 20.654 19.000 -0.093 0.000 1.258 91 A HN 1.001 nan 8.150 nan 0.000 0.429 92 R N 2.399 122.720 120.500 -0.299 0.000 2.294 92 R HA 0.648 4.990 4.340 0.003 0.000 0.319 92 R C -1.466 174.613 176.300 -0.368 0.000 0.984 92 R CA -0.408 55.332 56.100 -0.601 0.000 0.861 92 R CB 0.550 30.419 30.300 -0.719 0.000 1.104 92 R HN 0.681 nan 8.270 nan 0.000 0.451 93 I N 6.919 127.272 120.570 -0.362 0.000 2.355 93 I HA 0.340 4.511 4.170 0.003 0.000 0.288 93 I C -2.155 173.840 176.117 -0.203 0.000 0.999 93 I CA -2.679 58.479 61.300 -0.236 0.000 1.163 93 I CB 2.060 39.929 38.000 -0.219 0.000 1.316 93 I HN 0.442 nan 8.210 nan 0.000 0.454 94 P HA 0.340 nan 4.420 nan 0.000 0.280 94 P C -0.959 176.271 177.300 -0.117 0.000 1.244 94 P CA -0.168 62.867 63.100 -0.108 0.000 0.784 94 P CB 0.723 32.379 31.700 -0.074 0.000 0.913 95 L N 4.474 125.641 121.223 -0.093 0.000 2.330 95 L HA 0.541 4.882 4.340 0.003 0.000 0.271 95 L C -2.066 174.823 176.870 0.030 0.000 1.013 95 L CA -2.744 52.001 54.840 -0.158 0.000 0.816 95 L CB 1.343 43.208 42.059 -0.323 0.000 1.287 95 L HN 0.195 nan 8.230 nan 0.000 0.435 96 P HA -0.073 nan 4.420 nan 0.000 0.262 96 P C -0.684 176.822 177.300 0.343 0.000 1.182 96 P CA 0.094 63.320 63.100 0.211 0.000 0.761 96 P CB 0.310 32.168 31.700 0.263 0.000 0.795 97 N N 2.910 121.719 118.700 0.182 0.000 2.458 97 N HA 0.000 4.742 4.740 0.003 0.000 0.258 97 N C 0.910 176.473 175.510 0.089 0.000 1.219 97 N CA 0.118 53.243 53.050 0.126 0.000 0.902 97 N CB 0.476 39.004 38.487 0.069 0.000 1.076 97 N HN 0.371 nan 8.380 nan 0.000 0.455 98 I N -0.949 119.628 120.570 0.011 0.000 4.592 98 I HA 0.299 4.470 4.170 0.003 0.000 0.329 98 I C -0.474 175.597 176.117 -0.077 0.000 1.309 98 I CA -0.436 60.817 61.300 -0.079 0.000 1.243 98 I CB 0.234 38.070 38.000 -0.273 0.000 1.241 98 I HN 0.159 nan 8.210 nan 0.000 0.434 99 N N 2.556 121.225 118.700 -0.051 0.000 2.372 99 N HA 0.259 5.001 4.740 0.003 0.000 0.285 99 N C 0.077 175.573 175.510 -0.022 0.000 1.008 99 N CA -0.310 52.714 53.050 -0.044 0.000 0.880 99 N CB 2.447 40.906 38.487 -0.048 0.000 1.239 99 N HN 0.184 nan 8.380 nan 0.000 0.484 100 E N 0.240 120.428 120.200 -0.021 0.000 2.106 100 E HA -0.126 4.226 4.350 0.003 0.000 0.192 100 E C -0.428 176.165 176.600 -0.011 0.000 0.984 100 E CA 1.118 57.511 56.400 -0.012 0.000 0.806 100 E CB 0.273 29.966 29.700 -0.012 0.000 0.750 100 E HN 0.466 nan 8.360 nan 0.000 0.458 101 D N -0.673 119.717 120.400 -0.015 0.000 2.602 101 D HA 0.111 4.753 4.640 0.003 0.000 0.245 101 D C -0.078 176.213 176.300 -0.016 0.000 1.325 101 D CA -0.275 53.717 54.000 -0.013 0.000 0.952 101 D CB 1.154 41.946 40.800 -0.013 0.000 1.317 101 D HN -0.090 nan 8.370 nan 0.000 0.577 102 L N 2.919 124.135 121.223 -0.012 0.000 2.627 102 L HA 0.077 4.419 4.340 0.003 0.000 0.233 102 L C 1.866 178.729 176.870 -0.013 0.000 1.144 102 L CA 0.722 55.553 54.840 -0.013 0.000 0.892 102 L CB -0.193 41.861 42.059 -0.008 0.000 1.039 102 L HN 0.501 nan 8.230 nan 0.000 0.442 103 T N -4.813 109.734 114.554 -0.012 0.000 3.060 103 T HA 0.073 4.425 4.350 0.003 0.000 0.249 103 T C 0.819 175.511 174.700 -0.014 0.000 1.079 103 T CA -0.347 61.746 62.100 -0.011 0.000 1.013 103 T CB -0.411 68.452 68.868 -0.009 0.000 0.975 103 T HN 0.137 nan 8.240 nan 0.000 0.518 104 C N 2.261 121.551 119.300 -0.017 0.000 2.676 104 C HA 0.558 5.020 4.460 0.003 0.000 0.416 104 C C 2.387 177.365 174.990 -0.021 0.000 1.299 104 C CA -0.015 58.992 59.018 -0.019 0.000 2.048 104 C CB 0.140 27.866 27.740 -0.023 0.000 2.713 104 C HN 0.698 nan 8.230 nan 0.000 0.624 105 G N 2.054 110.842 108.800 -0.020 0.000 2.443 105 G HA2 -0.068 3.894 3.960 0.003 0.000 0.219 105 G HA3 -0.068 3.894 3.960 0.003 0.000 0.219 105 G C 0.259 175.144 174.900 -0.024 0.000 1.131 105 G CA 0.521 45.609 45.100 -0.020 0.000 0.775 105 G HN 0.836 nan 8.290 nan 0.000 0.547 106 N N -0.254 118.428 118.700 -0.029 0.000 2.399 106 N HA 0.544 5.286 4.740 0.003 0.000 0.284 106 N C -1.320 174.163 175.510 -0.045 0.000 1.025 106 N CA -0.594 52.434 53.050 -0.036 0.000 0.885 106 N CB 2.328 40.794 38.487 -0.035 0.000 1.339 106 N HN -0.144 nan 8.380 nan 0.000 0.487 107 I N 1.724 122.262 120.570 -0.053 0.000 3.002 107 I HA 0.479 4.651 4.170 0.003 0.000 0.310 107 I C -0.621 175.441 176.117 -0.091 0.000 1.087 107 I CA -0.761 60.500 61.300 -0.065 0.000 1.017 107 I CB 1.978 39.947 38.000 -0.053 0.000 1.226 107 I HN 0.364 nan 8.210 nan 0.000 0.443 108 L N 3.803 124.952 121.223 -0.124 0.000 2.329 108 L HA 0.602 4.943 4.340 0.003 0.000 0.279 108 L C -0.512 176.235 176.870 -0.204 0.000 1.014 108 L CA -0.421 54.309 54.840 -0.183 0.000 0.814 108 L CB 1.818 43.727 42.059 -0.250 0.000 1.257 108 L HN 0.398 nan 8.230 nan 0.000 0.424 109 M N 0.851 120.329 119.600 -0.203 0.000 2.591 109 M HA 0.362 4.844 4.480 0.003 0.000 0.306 109 M C -1.397 174.787 176.300 -0.193 0.000 1.190 109 M CA -0.437 54.768 55.300 -0.159 0.000 0.889 109 M CB 2.476 35.049 32.600 -0.046 0.000 1.728 109 M HN 0.382 nan 8.290 nan 0.000 0.458 110 W N 1.509 122.790 121.300 -0.031 0.000 2.266 110 W HA 0.240 4.901 4.660 0.001 0.000 0.317 110 W C 0.308 176.808 176.519 -0.031 0.000 1.310 110 W CA 0.105 57.427 57.345 -0.037 0.000 1.207 110 W CB 0.377 29.820 29.460 -0.028 0.000 1.199 110 W HN 0.475 nan 8.180 nan 0.000 0.544 111 E N 2.819 123.167 120.200 0.246 0.000 2.155 111 E HA 0.511 4.863 4.350 0.003 0.000 0.264 111 E C -0.766 175.912 176.600 0.129 0.000 0.886 111 E CA -0.777 55.702 56.400 0.131 0.000 0.752 111 E CB 0.990 30.723 29.700 0.055 0.000 1.133 111 E HN 0.495 nan 8.360 nan 0.000 0.414 112 A N 3.988 126.870 122.820 0.104 0.000 2.451 112 A HA 0.232 4.554 4.320 0.003 0.000 0.266 112 A C 0.545 178.180 177.584 0.086 0.000 1.119 112 A CA -0.268 51.820 52.037 0.086 0.000 0.786 112 A CB 0.762 19.806 19.000 0.074 0.000 1.061 112 A HN 0.567 nan 8.150 nan 0.000 0.503 113 V N 2.215 122.184 119.914 0.092 0.000 2.908 113 V HA 0.132 4.254 4.120 0.003 0.000 0.240 113 V C 1.192 177.341 176.094 0.091 0.000 1.117 113 V CA 1.836 64.193 62.300 0.095 0.000 1.133 113 V CB 0.084 31.980 31.823 0.122 0.000 0.857 113 V HN 1.056 nan 8.190 nan 0.000 0.478 114 T N -2.220 112.385 114.554 0.085 0.000 2.883 114 T HA 0.714 5.066 4.350 0.003 0.000 0.301 114 T C -1.457 173.275 174.700 0.054 0.000 1.158 114 T CA -0.574 61.567 62.100 0.068 0.000 1.007 114 T CB 2.276 71.176 68.868 0.052 0.000 1.186 114 T HN 0.037 nan 8.240 nan 0.000 0.499 115 V N 1.039 120.976 119.914 0.039 0.000 2.808 115 V HA 0.665 4.786 4.120 0.003 0.000 0.308 115 V C -1.487 174.561 176.094 -0.076 0.000 1.099 115 V CA -0.823 61.480 62.300 0.004 0.000 0.920 115 V CB 2.022 33.892 31.823 0.079 0.000 1.014 115 V HN 1.023 nan 8.190 nan 0.000 0.425 116 K N 3.403 123.733 120.400 -0.116 0.000 2.206 116 K HA 0.686 5.008 4.320 0.003 0.000 0.264 116 K C -0.764 175.659 176.600 -0.296 0.000 0.967 116 K CA -0.401 55.790 56.287 -0.160 0.000 0.844 116 K CB 1.954 34.414 32.500 -0.067 0.000 1.099 116 K HN 0.722 nan 8.250 nan 0.000 0.441 117 T N 1.615 115.923 114.554 -0.410 0.000 2.909 117 T HA 0.372 4.723 4.350 0.003 0.000 0.299 117 T C -1.890 172.559 174.700 -0.417 0.000 1.073 117 T CA -0.631 61.090 62.100 -0.632 0.000 0.999 117 T CB 1.536 69.684 68.868 -1.200 0.000 1.098 117 T HN 0.677 nan 8.240 nan 0.000 0.477 118 E N 2.244 122.244 120.200 -0.334 0.000 2.321 118 E HA 0.582 4.933 4.350 0.003 0.000 0.278 118 E C -1.632 174.899 176.600 -0.116 0.000 0.902 118 E CA -0.696 55.610 56.400 -0.157 0.000 0.758 118 E CB 1.844 31.517 29.700 -0.045 0.000 1.213 118 E HN 0.459 nan 8.360 nan 0.000 0.426 119 V N 4.642 124.512 119.914 -0.072 0.000 2.461 119 V HA 0.318 4.440 4.120 0.003 0.000 0.275 119 V C -0.230 175.880 176.094 0.027 0.000 1.047 119 V CA -0.532 61.763 62.300 -0.008 0.000 0.955 119 V CB 0.693 32.515 31.823 -0.002 0.000 0.988 119 V HN 0.556 nan 8.190 nan 0.000 0.471 120 I N 4.218 124.832 120.570 0.073 0.000 2.321 120 I HA 0.666 4.838 4.170 0.003 0.000 0.291 120 I C 0.956 177.104 176.117 0.052 0.000 0.998 120 I CA -0.493 60.857 61.300 0.083 0.000 1.227 120 I CB 0.545 38.643 38.000 0.163 0.000 1.368 120 I HN 0.866 nan 8.210 nan 0.000 0.466 121 G N 3.996 112.812 108.800 0.026 0.000 2.167 121 G HA2 -0.150 3.812 3.960 0.003 0.000 0.194 121 G HA3 -0.150 3.812 3.960 0.003 0.000 0.194 121 G C 0.657 175.565 174.900 0.014 0.000 1.027 121 G CA 0.100 45.209 45.100 0.014 0.000 0.717 121 G HN 0.788 nan 8.290 nan 0.000 0.501 122 V N -1.912 118.007 119.914 0.010 0.000 2.515 122 V HA -0.040 4.081 4.120 0.003 0.000 0.250 122 V C 2.733 178.829 176.094 0.004 0.000 1.058 122 V CA 2.905 65.208 62.300 0.006 0.000 1.064 122 V CB -1.096 30.719 31.823 -0.014 0.000 0.675 122 V HN 1.057 nan 8.190 nan 0.000 0.461 123 T N -1.669 112.885 114.554 0.001 0.000 3.072 123 T HA 0.165 4.517 4.350 0.003 0.000 0.266 123 T C 1.916 176.619 174.700 0.005 0.000 1.127 123 T CA 1.108 63.210 62.100 0.003 0.000 1.107 123 T CB -0.393 68.476 68.868 0.002 0.000 0.910 123 T HN 0.825 nan 8.240 nan 0.000 0.513 124 A N 1.776 124.598 122.820 0.003 0.000 2.076 124 A HA 0.125 4.447 4.320 0.003 0.000 0.220 124 A C 2.266 179.846 177.584 -0.007 0.000 1.160 124 A CA 1.220 53.254 52.037 -0.005 0.000 0.653 124 A CB -0.812 18.182 19.000 -0.010 0.000 0.801 124 A HN 0.591 nan 8.150 nan 0.000 0.455 125 M N -0.639 118.966 119.600 0.009 0.000 2.618 125 M HA 0.149 4.630 4.480 0.003 0.000 0.240 125 M C 0.939 177.251 176.300 0.019 0.000 1.123 125 M CA 0.416 55.730 55.300 0.023 0.000 1.060 125 M CB -0.124 32.501 32.600 0.041 0.000 1.535 125 M HN 0.319 nan 8.290 nan 0.000 0.507 126 L N -0.019 121.211 121.223 0.012 0.000 2.599 126 L HA -0.003 4.339 4.340 0.003 0.000 0.230 126 L C 0.985 177.863 176.870 0.014 0.000 1.141 126 L CA -0.090 54.762 54.840 0.019 0.000 0.877 126 L CB -0.535 41.540 42.059 0.025 0.000 1.009 126 L HN 0.248 nan 8.230 nan 0.000 0.447 127 N N 1.260 119.938 118.700 -0.038 0.000 2.402 127 N HA 0.082 4.824 4.740 0.003 0.000 0.252 127 N C 0.107 175.504 175.510 -0.188 0.000 1.118 127 N CA 0.281 53.218 53.050 -0.188 0.000 0.945 127 N CB 0.801 39.130 38.487 -0.264 0.000 1.147 127 N HN 0.198 nan 8.380 nan 0.000 0.495 128 L N 3.517 124.659 121.223 -0.135 0.000 2.910 128 L HA 0.202 4.544 4.340 0.003 0.000 0.252 128 L C 0.548 177.418 176.870 0.000 0.000 1.195 128 L CA -0.097 54.725 54.840 -0.031 0.000 1.003 128 L CB -0.174 41.903 42.059 0.029 0.000 1.328 128 L HN 0.629 nan 8.230 nan 0.000 0.540 129 H N -4.532 114.565 119.070 0.045 0.000 3.017 129 H HA 0.268 4.826 4.556 0.003 0.000 0.255 129 H C 0.806 176.163 175.328 0.048 0.000 0.990 129 H CA -0.248 55.819 56.048 0.031 0.000 1.205 129 H CB 0.081 29.853 29.762 0.016 0.000 1.460 129 H HN -0.048 nan 8.280 nan 0.000 0.478 130 S N 1.372 117.003 115.700 -0.116 0.000 2.416 130 S HA 0.395 4.866 4.470 0.003 0.000 0.302 130 S C 1.043 175.710 174.600 0.112 0.000 1.120 130 S CA 0.262 58.471 58.200 0.016 0.000 1.067 130 S CB 0.096 63.256 63.200 -0.067 0.000 1.057 130 S HN 0.928 nan 8.310 nan 0.000 0.518 131 G N 3.405 112.280 108.800 0.124 0.000 2.203 131 G HA2 -0.287 3.675 3.960 0.003 0.000 0.263 131 G HA3 -0.287 3.675 3.960 0.003 0.000 0.263 131 G C 0.302 175.312 174.900 0.184 0.000 1.012 131 G CA 0.526 45.727 45.100 0.170 0.000 0.749 131 G HN 0.833 nan 8.290 nan 0.000 0.512 132 T N -2.961 111.649 114.554 0.093 0.000 2.847 132 T HA 0.626 4.978 4.350 0.003 0.000 0.279 132 T C 0.067 174.710 174.700 -0.094 0.000 0.984 132 T CA -0.163 61.909 62.100 -0.046 0.000 0.988 132 T CB 2.097 70.955 68.868 -0.017 0.000 1.040 132 T HN 0.387 nan 8.240 nan 0.000 0.528 133 Q N 0.889 120.593 119.800 -0.159 0.000 2.307 133 Q HA 0.296 4.638 4.340 0.003 0.000 0.262 133 Q C -0.338 175.602 176.000 -0.101 0.000 0.961 133 Q CA -0.930 54.800 55.803 -0.121 0.000 0.882 133 Q CB 0.987 29.639 28.738 -0.143 0.000 1.264 133 Q HN 0.778 nan 8.270 nan 0.000 0.446 134 K N 1.628 121.976 120.400 -0.086 0.000 2.382 134 K HA 0.074 4.395 4.320 0.003 0.000 0.275 134 K C 0.709 177.248 176.600 -0.102 0.000 1.009 134 K CA 0.391 56.613 56.287 -0.107 0.000 0.970 134 K CB 0.789 33.219 32.500 -0.116 0.000 0.934 134 K HN 0.651 nan 8.250 nan 0.000 0.479 135 T N -1.070 113.408 114.554 -0.127 0.000 2.857 135 T HA -0.108 4.244 4.350 0.003 0.000 0.266 135 T C 0.688 175.415 174.700 0.044 0.000 1.048 135 T CA 0.851 62.931 62.100 -0.034 0.000 1.139 135 T CB -0.733 68.159 68.868 0.040 0.000 0.874 135 T HN 0.903 nan 8.240 nan 0.000 0.455 136 H N -1.468 117.594 119.070 -0.014 0.000 2.948 136 H HA 0.429 4.987 4.556 0.003 0.000 0.315 136 H C -1.409 173.914 175.328 -0.008 0.000 1.360 136 H CA -1.002 55.039 56.048 -0.011 0.000 1.125 136 H CB 0.404 30.160 29.762 -0.009 0.000 1.844 136 H HN -0.076 nan 8.280 nan 0.000 0.529 137 E N 1.574 121.860 120.200 0.144 0.000 2.606 137 E HA -0.065 4.287 4.350 0.003 0.000 0.248 137 E C 0.091 176.742 176.600 0.085 0.000 1.005 137 E CA 0.543 56.990 56.400 0.078 0.000 0.946 137 E CB -0.098 29.652 29.700 0.083 0.000 0.928 137 E HN 0.584 nan 8.360 nan 0.000 0.494 138 N N 0.773 119.461 118.700 -0.019 0.000 2.984 138 N HA -0.138 4.603 4.740 0.003 0.000 0.227 138 N C 0.448 175.888 175.510 -0.115 0.000 0.903 138 N CA 1.295 54.332 53.050 -0.022 0.000 0.995 138 N CB -1.319 37.200 38.487 0.053 0.000 1.065 138 N HN 0.557 nan 8.380 nan 0.000 0.585 139 G N -0.463 108.100 108.800 -0.395 0.000 2.528 139 G HA2 0.694 4.656 3.960 0.003 0.000 0.289 139 G HA3 0.694 4.656 3.960 0.003 0.000 0.289 139 G C 0.350 175.074 174.900 -0.293 0.000 1.192 139 G CA 0.279 44.987 45.100 -0.654 0.000 0.921 139 G HN 0.386 nan 8.290 nan 0.000 0.512 140 A N -0.734 121.975 122.820 -0.185 0.000 2.296 140 A HA 0.690 5.012 4.320 0.003 0.000 0.264 140 A C 1.038 178.572 177.584 -0.084 0.000 1.097 140 A CA 0.289 52.279 52.037 -0.078 0.000 0.811 140 A CB -0.052 18.938 19.000 -0.016 0.000 1.072 140 A HN 1.400 nan 8.150 nan 0.000 0.495 141 G N -0.278 108.501 108.800 -0.036 0.000 2.483 141 G HA2 0.404 4.365 3.960 0.003 0.000 0.248 141 G HA3 0.404 4.365 3.960 0.003 0.000 0.248 141 G C 0.080 174.954 174.900 -0.044 0.000 1.248 141 G CA -0.452 44.622 45.100 -0.043 0.000 0.838 141 G HN 0.823 nan 8.290 nan 0.000 0.566 142 K N 2.551 122.908 120.400 -0.072 0.000 2.379 142 K HA 0.194 4.516 4.320 0.003 0.000 0.284 142 K C -2.027 174.541 176.600 -0.054 0.000 1.044 142 K CA -1.074 55.174 56.287 -0.065 0.000 0.974 142 K CB 0.506 32.950 32.500 -0.094 0.000 0.962 142 K HN 0.172 nan 8.250 nan 0.000 0.474 143 P HA 0.060 nan 4.420 nan 0.000 0.272 143 P C -0.319 176.996 177.300 0.025 0.000 1.230 143 P CA -0.219 62.892 63.100 0.018 0.000 0.788 143 P CB 0.479 32.193 31.700 0.023 0.000 0.949 144 I N 2.036 122.654 120.570 0.080 0.000 2.683 144 I HA 0.035 4.207 4.170 0.003 0.000 0.286 144 I C 1.061 177.223 176.117 0.075 0.000 1.175 144 I CA 0.937 62.299 61.300 0.104 0.000 1.429 144 I CB -0.212 37.889 38.000 0.168 0.000 1.371 144 I HN 0.470 nan 8.210 nan 0.000 0.569 145 Q N 5.040 124.879 119.800 0.065 0.000 2.738 145 Q HA 0.737 5.078 4.340 0.003 0.000 0.301 145 Q C -0.470 175.568 176.000 0.063 0.000 0.901 145 Q CA -0.725 55.113 55.803 0.059 0.000 0.756 145 Q CB 2.145 30.901 28.738 0.030 0.000 1.463 145 Q HN 0.805 nan 8.270 nan 0.000 0.432 146 G N 0.366 109.205 108.800 0.065 0.000 2.396 146 G HA2 -0.076 3.885 3.960 0.003 0.000 0.254 146 G HA3 -0.076 3.885 3.960 0.003 0.000 0.254 146 G C -0.916 174.055 174.900 0.118 0.000 1.248 146 G CA -0.465 44.679 45.100 0.073 0.000 1.033 146 G HN 0.793 nan 8.290 nan 0.000 0.502 147 S N 0.827 116.629 115.700 0.170 0.000 2.558 147 S HA 0.428 4.900 4.470 0.003 0.000 0.291 147 S C 0.527 175.259 174.600 0.221 0.000 1.306 147 S CA 1.006 59.309 58.200 0.171 0.000 1.056 147 S CB 0.283 63.680 63.200 0.329 0.000 0.836 147 S HN 1.257 nan 8.310 nan 0.000 0.504 148 N N 0.193 118.921 118.700 0.047 0.000 2.525 148 N HA 0.716 5.457 4.740 0.003 0.000 0.270 148 N C -1.608 173.968 175.510 0.109 0.000 1.321 148 N CA -0.944 52.153 53.050 0.078 0.000 0.797 148 N CB 0.901 39.476 38.487 0.147 0.000 1.529 148 N HN 0.433 nan 8.380 nan 0.000 0.491 149 F N 0.538 120.386 119.950 -0.171 0.000 2.689 149 F HA 0.399 4.928 4.527 0.003 0.000 0.332 149 F C -1.712 173.956 175.800 -0.220 0.000 1.209 149 F CA -0.332 57.628 58.000 -0.067 0.000 1.028 149 F CB 1.175 40.168 39.000 -0.012 0.000 1.291 149 F HN 0.570 nan 8.300 nan 0.000 0.500 150 H N 6.786 125.657 119.070 -0.332 0.000 2.505 150 H HA 0.525 5.082 4.556 0.003 0.000 0.338 150 H C -1.611 173.545 175.328 -0.287 0.000 1.057 150 H CA -0.539 55.366 56.048 -0.238 0.000 1.202 150 H CB 2.369 32.103 29.762 -0.047 0.000 1.466 150 H HN 0.652 nan 8.280 nan 0.000 0.499 151 F N 5.135 124.932 119.950 -0.254 0.000 2.615 151 F HA 0.443 4.972 4.527 0.003 0.000 0.312 151 F C -2.111 173.817 175.800 0.214 0.000 1.119 151 F CA -1.046 56.867 58.000 -0.146 0.000 0.979 151 F CB 1.435 40.161 39.000 -0.457 0.000 1.266 151 F HN 0.412 nan 8.300 nan 0.000 0.444 152 F N 3.261 122.770 119.950 -0.735 0.000 2.645 152 F HA 0.988 5.515 4.527 0.002 0.000 0.310 152 F C -1.614 173.885 175.800 -0.501 0.000 1.102 152 F CA -0.932 56.822 58.000 -0.410 0.000 0.952 152 F CB 1.413 40.404 39.000 -0.015 0.000 1.326 152 F HN 0.767 nan 8.300 nan 0.000 0.456 153 A N 1.713 124.519 122.820 -0.024 0.000 2.549 153 A HA 0.812 5.134 4.320 0.003 0.000 0.297 153 A C -2.130 175.579 177.584 0.208 0.000 1.061 153 A CA -0.848 51.188 52.037 -0.001 0.000 0.690 153 A CB 1.805 20.812 19.000 0.011 0.000 1.287 153 A HN 1.038 nan 8.150 nan 0.000 0.402 154 V N 0.872 120.899 119.914 0.189 0.000 2.588 154 V HA 0.872 4.994 4.120 0.003 0.000 0.304 154 V C 0.464 176.618 176.094 0.100 0.000 1.042 154 V CA 0.265 62.653 62.300 0.145 0.000 0.877 154 V CB 1.667 33.613 31.823 0.206 0.000 0.996 154 V HN 1.606 nan 8.190 nan 0.000 0.425 155 G N 1.998 110.850 108.800 0.087 0.000 2.677 155 G HA2 0.539 4.501 3.960 0.003 0.000 0.291 155 G HA3 0.539 4.501 3.960 0.003 0.000 0.291 155 G C 0.280 175.248 174.900 0.114 0.000 1.435 155 G CA 0.045 45.193 45.100 0.078 0.000 0.826 155 G HN 0.925 nan 8.290 nan 0.000 0.491 156 G N -0.966 107.889 108.800 0.092 0.000 3.262 156 G HA2 0.489 4.451 3.960 0.003 0.000 0.228 156 G HA3 0.489 4.451 3.960 0.003 0.000 0.228 156 G C 0.285 175.272 174.900 0.145 0.000 1.197 156 G CA 0.646 45.819 45.100 0.122 0.000 0.819 156 G HN 0.929 nan 8.290 nan 0.000 0.531 157 E N -1.349 118.897 120.200 0.078 0.000 2.422 157 E HA 0.317 4.669 4.350 0.003 0.000 0.280 157 E C -3.308 172.917 176.600 -0.624 0.000 1.091 157 E CA -2.171 54.114 56.400 -0.191 0.000 0.849 157 E CB 0.420 30.035 29.700 -0.142 0.000 1.353 157 E HN -0.148 nan 8.360 nan 0.000 0.449 158 P HA 0.024 nan 4.420 nan 0.000 0.266 158 P C -0.557 176.480 177.300 -0.439 0.000 1.195 158 P CA -0.397 62.160 63.100 -0.904 0.000 0.768 158 P CB 0.284 31.553 31.700 -0.718 0.000 0.838 159 L N 3.021 124.046 121.223 -0.331 0.000 2.455 159 L HA 0.077 4.419 4.340 0.003 0.000 0.272 159 L C 0.164 176.846 176.870 -0.315 0.000 1.174 159 L CA 0.576 55.273 54.840 -0.238 0.000 0.869 159 L CB -0.282 41.678 42.059 -0.166 0.000 1.130 159 L HN 0.326 nan 8.230 nan 0.000 0.474 160 E N 5.507 125.562 120.200 -0.241 0.000 2.259 160 E HA 0.466 4.817 4.350 0.003 0.000 0.281 160 E C -0.990 175.455 176.600 -0.258 0.000 1.027 160 E CA -0.305 55.950 56.400 -0.241 0.000 0.838 160 E CB 1.142 30.752 29.700 -0.149 0.000 1.066 160 E HN 0.556 nan 8.360 nan 0.000 0.401 161 L N 2.311 123.362 121.223 -0.286 0.000 2.333 161 L HA 0.463 4.805 4.340 0.003 0.000 0.269 161 L C -0.472 176.407 176.870 0.015 0.000 1.010 161 L CA -1.080 53.624 54.840 -0.227 0.000 0.818 161 L CB 1.732 43.517 42.059 -0.457 0.000 1.306 161 L HN 0.414 nan 8.230 nan 0.000 0.430 162 Q N 0.681 120.568 119.800 0.146 0.000 2.340 162 Q HA 0.586 4.928 4.340 0.003 0.000 0.268 162 Q C -0.587 175.584 176.000 0.285 0.000 1.031 162 Q CA -0.388 55.549 55.803 0.223 0.000 0.804 162 Q CB 2.200 30.989 28.738 0.085 0.000 1.286 162 Q HN 0.691 nan 8.270 nan 0.000 0.448 163 G N 1.943 110.871 108.800 0.214 0.000 2.370 163 G HA2 0.569 4.531 3.960 0.003 0.000 0.272 163 G HA3 0.569 4.531 3.960 0.003 0.000 0.272 163 G C -1.117 173.675 174.900 -0.180 0.000 1.208 163 G CA -0.299 44.607 45.100 -0.324 0.000 0.856 163 G HN 0.503 nan 8.290 nan 0.000 0.500 164 V N 3.220 122.974 119.914 -0.268 0.000 2.733 164 V HA 0.427 4.548 4.120 0.003 0.000 0.306 164 V C -0.954 175.025 176.094 -0.192 0.000 1.084 164 V CA -0.832 61.373 62.300 -0.157 0.000 0.905 164 V CB 1.849 33.611 31.823 -0.101 0.000 1.010 164 V HN 0.565 nan 8.190 nan 0.000 0.424 165 L N 2.535 123.694 121.223 -0.107 0.000 2.346 165 L HA 0.754 5.095 4.340 0.003 0.000 0.276 165 L C 1.052 177.929 176.870 0.012 0.000 1.006 165 L CA 0.272 55.081 54.840 -0.052 0.000 0.817 165 L CB 1.732 43.791 42.059 0.001 0.000 1.272 165 L HN 0.739 nan 8.230 nan 0.000 0.421 166 A N 2.943 125.780 122.820 0.029 0.000 1.897 166 A HA -0.025 4.296 4.320 0.003 0.000 0.215 166 A C 0.764 178.424 177.584 0.128 0.000 1.181 166 A CA 1.157 53.231 52.037 0.062 0.000 0.620 166 A CB -0.291 18.741 19.000 0.054 0.000 0.821 166 A HN 0.688 nan 8.150 nan 0.000 0.443 167 N N -1.104 117.677 118.700 0.134 0.000 2.540 167 N HA 0.306 5.048 4.740 0.003 0.000 0.275 167 N C -0.033 175.537 175.510 0.101 0.000 1.053 167 N CA -0.754 52.392 53.050 0.161 0.000 0.876 167 N CB 0.898 39.503 38.487 0.196 0.000 1.284 167 N HN 0.289 nan 8.380 nan 0.000 0.518 168 Y N 2.621 122.945 120.300 0.040 0.000 2.571 168 Y HA 0.220 4.772 4.550 0.003 0.000 0.294 168 Y C 0.850 176.766 175.900 0.027 0.000 1.141 168 Y CA 0.735 58.851 58.100 0.027 0.000 1.308 168 Y CB 0.127 38.597 38.460 0.016 0.000 1.002 168 Y HN 0.386 nan 8.280 nan 0.000 0.551 169 R N 0.373 120.546 120.500 -0.545 0.000 2.359 169 R HA 0.174 4.515 4.340 0.003 0.000 0.231 169 R C 0.069 176.220 176.300 -0.248 0.000 0.913 169 R CA 0.124 55.936 56.100 -0.480 0.000 1.075 169 R CB 0.066 30.036 30.300 -0.551 0.000 1.087 169 R HN 0.125 nan 8.270 nan 0.000 0.515 170 T N 1.764 116.180 114.554 -0.229 0.000 2.902 170 T HA 0.042 4.393 4.350 0.003 0.000 0.301 170 T C 0.137 174.587 174.700 -0.417 0.000 1.012 170 T CA 0.368 62.240 62.100 -0.381 0.000 1.151 170 T CB 0.661 69.154 68.868 -0.625 0.000 0.946 170 T HN 0.036 nan 8.240 nan 0.000 0.542 171 K N 3.383 123.564 120.400 -0.365 0.000 2.257 171 K HA 0.251 4.572 4.320 0.003 0.000 0.270 171 K C -0.796 175.659 176.600 -0.241 0.000 1.098 171 K CA -0.345 55.810 56.287 -0.220 0.000 0.943 171 K CB 0.329 32.753 32.500 -0.127 0.000 1.316 171 K HN 0.511 nan 8.250 nan 0.000 0.447 172 Y N 3.235 123.517 120.300 -0.030 0.000 2.346 172 Y HA 0.123 4.675 4.550 0.003 0.000 0.330 172 Y C -1.374 174.519 175.900 -0.012 0.000 1.178 172 Y CA -1.997 56.090 58.100 -0.022 0.000 1.331 172 Y CB 0.030 38.473 38.460 -0.028 0.000 1.253 172 Y HN 0.505 nan 8.280 nan 0.000 0.529 173 P HA 0.114 nan 4.420 nan 0.000 0.272 173 P C -0.255 177.088 177.300 0.073 0.000 1.240 173 P CA -0.190 62.960 63.100 0.084 0.000 0.791 173 P CB 1.049 32.795 31.700 0.076 0.000 0.978 174 A N 0.754 123.600 122.820 0.044 0.000 2.169 174 A HA -0.072 4.250 4.320 0.003 0.000 0.212 174 A C 1.758 179.351 177.584 0.015 0.000 1.153 174 A CA 0.780 52.834 52.037 0.028 0.000 0.756 174 A CB -0.682 18.330 19.000 0.021 0.000 0.813 174 A HN 0.600 nan 8.150 nan 0.000 0.471 175 Q N 0.556 120.368 119.800 0.020 0.000 2.282 175 Q HA 0.059 4.401 4.340 0.003 0.000 0.205 175 Q C -0.178 175.817 176.000 -0.009 0.000 0.915 175 Q CA 0.518 56.326 55.803 0.008 0.000 0.949 175 Q CB 0.079 28.828 28.738 0.019 0.000 1.035 175 Q HN 0.719 nan 8.270 nan 0.000 0.484 176 T N -3.665 110.879 114.554 -0.017 0.000 2.907 176 T HA 0.542 4.894 4.350 0.003 0.000 0.292 176 T C -0.282 174.347 174.700 -0.117 0.000 1.043 176 T CA -0.803 61.262 62.100 -0.058 0.000 1.003 176 T CB 2.007 70.868 68.868 -0.010 0.000 1.084 176 T HN -0.166 nan 8.240 nan 0.000 0.483 177 V N 3.139 122.901 119.914 -0.254 0.000 2.318 177 V HA 0.588 4.710 4.120 0.003 0.000 0.271 177 V C 0.785 176.888 176.094 0.016 0.000 1.030 177 V CA -0.495 61.636 62.300 -0.283 0.000 0.844 177 V CB 0.026 31.374 31.823 -0.792 0.000 1.015 177 V HN 1.255 nan 8.190 nan 0.000 0.460 178 T N 3.166 117.760 114.554 0.067 0.000 2.910 178 T HA 0.691 5.042 4.350 0.003 0.000 0.287 178 T C -3.004 171.722 174.700 0.043 0.000 1.050 178 T CA -2.544 59.556 62.100 0.000 0.000 1.011 178 T CB 1.887 70.479 68.868 -0.460 0.000 1.195 178 T HN 0.330 nan 8.240 nan 0.000 0.540 179 P HA 0.168 nan 4.420 nan 0.000 0.261 179 P C -0.376 176.829 177.300 -0.159 0.000 1.183 179 P CA -0.119 62.711 63.100 -0.451 0.000 0.761 179 P CB 0.277 31.261 31.700 -1.193 0.000 0.785 180 K N 3.218 123.668 120.400 0.082 0.000 2.218 180 K HA 0.120 4.442 4.320 0.003 0.000 0.276 180 K C 0.401 177.119 176.600 0.197 0.000 1.022 180 K CA -0.233 56.132 56.287 0.131 0.000 0.946 180 K CB 0.152 32.740 32.500 0.146 0.000 1.000 180 K HN 0.493 nan 8.250 nan 0.000 0.468 181 N N 0.045 118.830 118.700 0.142 0.000 2.725 181 N HA -0.233 4.509 4.740 0.003 0.000 0.251 181 N C -0.639 174.996 175.510 0.208 0.000 1.031 181 N CA 0.298 53.435 53.050 0.146 0.000 0.720 181 N CB -0.825 37.730 38.487 0.114 0.000 0.930 181 N HN 0.708 nan 8.380 nan 0.000 0.543 182 A N 0.598 123.536 122.820 0.198 0.000 2.567 182 A HA 0.360 4.682 4.320 0.003 0.000 0.240 182 A C 1.127 178.866 177.584 0.258 0.000 1.053 182 A CA 1.068 53.247 52.037 0.236 0.000 0.755 182 A CB 0.209 19.305 19.000 0.160 0.000 0.978 182 A HN 0.458 nan 8.150 nan 0.000 0.507 183 T N -1.264 113.386 114.554 0.159 0.000 2.724 183 T HA 0.429 4.781 4.350 0.003 0.000 0.274 183 T C 1.022 175.389 174.700 -0.556 0.000 0.984 183 T CA 0.089 62.146 62.100 -0.071 0.000 1.024 183 T CB 0.435 69.257 68.868 -0.076 0.000 1.320 183 T HN 0.422 nan 8.240 nan 0.000 0.555 184 V N 1.312 120.797 119.914 -0.715 0.000 2.392 184 V HA -0.124 3.997 4.120 0.003 0.000 0.249 184 V C 1.949 177.783 176.094 -0.434 0.000 1.059 184 V CA 2.235 64.042 62.300 -0.822 0.000 1.051 184 V CB -0.715 30.849 31.823 -0.432 0.000 0.658 184 V HN 0.825 nan 8.190 nan 0.000 0.455 185 D N -0.784 119.464 120.400 -0.253 0.000 2.340 185 D HA 0.009 4.651 4.640 0.003 0.000 0.220 185 D C 2.124 178.380 176.300 -0.073 0.000 1.039 185 D CA 0.506 54.423 54.000 -0.139 0.000 0.866 185 D CB 0.282 41.015 40.800 -0.112 0.000 0.913 185 D HN 0.360 nan 8.370 nan 0.000 0.523 186 S N 0.646 116.324 115.700 -0.036 0.000 2.507 186 S HA -0.083 4.388 4.470 0.003 0.000 0.235 186 S C 1.694 176.315 174.600 0.035 0.000 0.988 186 S CA 0.554 58.807 58.200 0.087 0.000 0.944 186 S CB 0.074 63.383 63.200 0.182 0.000 0.762 186 S HN 0.368 nan 8.310 nan 0.000 0.526 187 Q N 0.324 120.125 119.800 0.002 0.000 2.408 187 Q HA 0.053 4.395 4.340 0.003 0.000 0.205 187 Q C 1.464 177.455 176.000 -0.015 0.000 0.919 187 Q CA 0.283 56.091 55.803 0.009 0.000 0.932 187 Q CB 0.250 29.006 28.738 0.029 0.000 1.058 187 Q HN 0.725 nan 8.270 nan 0.000 0.517 188 Q N -1.169 118.615 119.800 -0.026 0.000 3.082 188 Q HA 0.347 4.689 4.340 0.003 0.000 0.211 188 Q C -0.280 175.707 176.000 -0.021 0.000 1.155 188 Q CA -0.816 54.972 55.803 -0.026 0.000 0.396 188 Q CB 0.447 29.165 28.738 -0.033 0.000 5.496 188 Q HN -0.034 nan 8.270 nan 0.000 0.293 189 M N 2.138 121.721 119.600 -0.028 0.000 2.105 189 M HA 0.328 4.809 4.480 0.003 0.000 0.350 189 M C -1.087 175.184 176.300 -0.049 0.000 1.308 189 M CA 0.137 55.420 55.300 -0.028 0.000 1.108 189 M CB -0.153 32.431 32.600 -0.027 0.000 1.622 189 M HN 0.657 nan 8.290 nan 0.000 0.468 190 N N 1.535 120.202 118.700 -0.055 0.000 2.617 190 N HA 0.162 4.904 4.740 0.003 0.000 0.263 190 N C 0.635 176.032 175.510 -0.188 0.000 1.074 190 N CA -0.080 52.877 53.050 -0.155 0.000 0.841 190 N CB 1.039 39.380 38.487 -0.244 0.000 1.221 190 N HN 0.660 nan 8.380 nan 0.000 0.529 191 T N -0.521 113.957 114.554 -0.127 0.000 3.155 191 T HA -0.064 4.287 4.350 0.003 0.000 0.264 191 T C 0.812 175.457 174.700 -0.091 0.000 1.160 191 T CA 0.731 62.785 62.100 -0.077 0.000 1.075 191 T CB 0.003 68.840 68.868 -0.051 0.000 0.921 191 T HN 0.360 nan 8.240 nan 0.000 0.533 192 D N 1.039 121.317 120.400 -0.202 0.000 2.234 192 D HA -0.039 4.602 4.640 0.003 0.000 0.205 192 D C 0.435 176.703 176.300 -0.053 0.000 0.962 192 D CA 0.740 54.641 54.000 -0.165 0.000 0.855 192 D CB -0.211 40.448 40.800 -0.235 0.000 0.951 192 D HN 0.527 nan 8.370 nan 0.000 0.500 193 H N 1.735 120.844 119.070 0.065 0.000 2.998 193 H HA 0.179 4.737 4.556 0.003 0.000 0.241 193 H C 0.244 175.720 175.328 0.247 0.000 1.852 193 H CA 0.203 56.339 56.048 0.145 0.000 1.419 193 H CB -0.372 29.403 29.762 0.022 0.000 1.793 193 H HN -0.134 nan 8.280 nan 0.000 0.553 194 K N 1.235 121.804 120.400 0.281 0.000 2.156 194 K HA 0.830 5.152 4.320 0.003 0.000 0.254 194 K C 0.007 176.653 176.600 0.077 0.000 0.950 194 K CA -0.782 55.602 56.287 0.163 0.000 0.849 194 K CB 3.043 35.577 32.500 0.058 0.000 1.100 194 K HN 0.480 nan 8.250 nan 0.000 0.434 195 A N 0.651 123.401 122.820 -0.116 0.000 2.536 195 A HA 0.687 5.009 4.320 0.003 0.000 0.293 195 A C -1.314 176.027 177.584 -0.405 0.000 1.119 195 A CA -0.664 51.183 52.037 -0.318 0.000 0.654 195 A CB 1.158 19.743 19.000 -0.691 0.000 1.291 195 A HN 0.446 nan 8.150 nan 0.000 0.439 196 V N -1.981 117.654 119.914 -0.464 0.000 2.876 196 V HA 0.784 4.906 4.120 0.003 0.000 0.312 196 V C -0.694 174.933 176.094 -0.779 0.000 1.085 196 V CA -0.791 61.204 62.300 -0.510 0.000 0.945 196 V CB 1.600 33.219 31.823 -0.340 0.000 1.017 196 V HN 1.284 nan 8.190 nan 0.000 0.428 197 L N 4.532 125.296 121.223 -0.765 0.000 2.404 197 L HA 0.475 4.816 4.340 0.003 0.000 0.277 197 L C 0.627 177.247 176.870 -0.417 0.000 1.184 197 L CA 0.626 54.978 54.840 -0.813 0.000 1.013 197 L CB -0.515 41.183 42.059 -0.602 0.000 1.318 197 L HN 0.951 nan 8.230 nan 0.000 0.435 198 D N 1.148 121.375 120.400 -0.288 0.000 2.433 198 D HA 0.090 4.731 4.640 0.003 0.000 0.211 198 D C -0.163 176.186 176.300 0.081 0.000 1.114 198 D CA 0.128 54.095 54.000 -0.054 0.000 0.837 198 D CB 0.180 40.952 40.800 -0.046 0.000 0.984 198 D HN 0.352 nan 8.370 nan 0.000 0.505 199 K N 0.316 120.811 120.400 0.158 0.000 2.443 199 K HA 0.334 4.656 4.320 0.003 0.000 0.252 199 K C -1.528 175.189 176.600 0.195 0.000 0.933 199 K CA -0.822 55.577 56.287 0.186 0.000 0.792 199 K CB 2.441 35.059 32.500 0.197 0.000 1.185 199 K HN -0.157 nan 8.250 nan 0.000 0.425 200 D N 1.830 122.314 120.400 0.139 0.000 2.350 200 D HA 0.018 4.659 4.640 0.003 0.000 0.249 200 D C 0.100 176.482 176.300 0.136 0.000 1.119 200 D CA 0.506 54.590 54.000 0.140 0.000 0.886 200 D CB 0.389 41.253 40.800 0.106 0.000 1.195 200 D HN 0.683 nan 8.370 nan 0.000 0.437 201 N N 2.218 121.011 118.700 0.156 0.000 2.783 201 N HA -0.282 4.460 4.740 0.003 0.000 0.247 201 N C -0.460 175.112 175.510 0.103 0.000 1.089 201 N CA 0.461 53.586 53.050 0.125 0.000 0.690 201 N CB -0.924 37.618 38.487 0.091 0.000 0.991 201 N HN 0.427 nan 8.380 nan 0.000 0.552 202 A N -0.390 122.508 122.820 0.130 0.000 1.999 202 A HA 0.211 4.533 4.320 0.003 0.000 0.190 202 A C -0.353 177.185 177.584 -0.076 0.000 1.737 202 A CA 0.007 52.045 52.037 0.001 0.000 1.257 202 A CB 0.203 19.157 19.000 -0.076 0.000 1.401 202 A HN 0.285 nan 8.150 nan 0.000 0.430 203 Y N 1.785 122.128 120.300 0.072 0.000 2.477 203 Y HA 0.429 4.981 4.550 0.003 0.000 0.349 203 Y C -2.589 173.487 175.900 0.293 0.000 0.977 203 Y CA -2.804 55.371 58.100 0.126 0.000 1.214 203 Y CB 0.230 38.615 38.460 -0.125 0.000 1.124 203 Y HN 0.141 nan 8.280 nan 0.000 0.521 204 P HA -0.035 nan 4.420 nan 0.000 0.267 204 P C 0.876 178.326 177.300 0.250 0.000 1.205 204 P CA 0.193 63.410 63.100 0.196 0.000 0.765 204 P CB 1.071 32.789 31.700 0.031 0.000 0.828 205 V N 4.213 124.167 119.914 0.067 0.000 2.324 205 V HA -0.271 3.851 4.120 0.003 0.000 0.250 205 V C 2.045 178.085 176.094 -0.091 0.000 1.060 205 V CA 2.418 64.656 62.300 -0.103 0.000 1.042 205 V CB -1.405 30.198 31.823 -0.368 0.000 0.650 205 V HN 0.682 nan 8.190 nan 0.000 0.450 206 E N -1.043 119.088 120.200 -0.115 0.000 2.515 206 E HA -0.152 4.199 4.350 0.003 0.000 0.201 206 E C 1.789 178.287 176.600 -0.171 0.000 1.071 206 E CA 1.329 57.646 56.400 -0.139 0.000 0.880 206 E CB -0.395 29.273 29.700 -0.053 0.000 0.828 206 E HN 0.631 nan 8.360 nan 0.000 0.540 207 C N -0.545 118.620 119.300 -0.225 0.000 2.820 207 C HA 0.280 4.742 4.460 0.003 0.000 0.323 207 C C 0.032 174.611 174.990 -0.684 0.000 1.279 207 C CA -0.582 58.096 59.018 -0.567 0.000 1.790 207 C CB -0.649 26.558 27.740 -0.889 0.000 2.328 207 C HN 0.475 nan 8.230 nan 0.000 0.579 208 W N 0.382 121.652 121.300 -0.050 0.000 2.844 208 W HA 0.622 5.284 4.660 0.002 0.000 0.340 208 W C -0.532 175.933 176.519 -0.091 0.000 1.093 208 W CA -0.698 56.599 57.345 -0.080 0.000 1.212 208 W CB 1.023 30.410 29.460 -0.123 0.000 1.422 208 W HN -0.110 nan 8.180 nan 0.000 0.515 209 V N -0.153 119.816 119.914 0.091 0.000 3.001 209 V HA 0.719 4.841 4.120 0.003 0.000 0.314 209 V C -2.593 173.407 176.094 -0.157 0.000 1.099 209 V CA -3.433 58.835 62.300 -0.053 0.000 0.989 209 V CB 1.701 33.479 31.823 -0.076 0.000 1.040 209 V HN 0.324 nan 8.190 nan 0.000 0.434 210 P HA 0.126 nan 4.420 nan 0.000 0.268 210 P C -0.925 176.212 177.300 -0.273 0.000 1.204 210 P CA 0.415 63.236 63.100 -0.465 0.000 0.768 210 P CB 0.456 31.513 31.700 -1.071 0.000 0.842 211 D N 4.515 124.816 120.400 -0.165 0.000 2.339 211 D HA 0.110 4.752 4.640 0.003 0.000 0.241 211 D C -1.317 175.010 176.300 0.045 0.000 1.183 211 D CA -2.345 51.631 54.000 -0.039 0.000 0.859 211 D CB 0.689 41.470 40.800 -0.031 0.000 1.067 211 D HN 0.185 nan 8.370 nan 0.000 0.484 212 P HA -0.082 nan 4.420 nan 0.000 0.233 212 P C 0.881 178.226 177.300 0.074 0.000 1.167 212 P CA 0.489 63.678 63.100 0.148 0.000 0.770 212 P CB 0.152 31.932 31.700 0.133 0.000 0.837 213 S N -2.222 113.504 115.700 0.044 0.000 2.603 213 S HA 0.125 4.597 4.470 0.003 0.000 0.220 213 S C 0.988 175.597 174.600 0.015 0.000 0.967 213 S CA 0.031 58.245 58.200 0.023 0.000 0.920 213 S CB -0.305 62.903 63.200 0.013 0.000 0.773 213 S HN 0.128 nan 8.310 nan 0.000 0.529 214 K N 0.198 120.611 120.400 0.021 0.000 1.728 214 K HA 0.423 4.745 4.320 0.003 0.000 0.279 214 K C -0.522 176.094 176.600 0.026 0.000 0.920 214 K CA -0.995 55.297 56.287 0.007 0.000 0.809 214 K CB 0.076 32.566 32.500 -0.016 0.000 2.860 214 K HN -0.054 nan 8.250 nan 0.000 1.027 215 N N 1.719 120.426 118.700 0.012 0.000 2.754 215 N HA -0.193 4.549 4.740 0.003 0.000 0.248 215 N C 0.417 175.938 175.510 0.018 0.000 1.093 215 N CA 1.024 54.095 53.050 0.035 0.000 0.699 215 N CB -0.818 37.755 38.487 0.143 0.000 1.016 215 N HN 0.656 nan 8.380 nan 0.000 0.552 216 E N 0.235 120.435 120.200 -0.001 0.000 2.265 216 E HA -0.124 4.228 4.350 0.003 0.000 0.196 216 E C 0.970 177.564 176.600 -0.009 0.000 0.996 216 E CA 1.002 57.396 56.400 -0.009 0.000 0.832 216 E CB 0.084 29.778 29.700 -0.010 0.000 0.756 216 E HN 0.277 nan 8.360 nan 0.000 0.491 217 N N -0.201 118.495 118.700 -0.007 0.000 2.234 217 N HA 0.086 4.828 4.740 0.003 0.000 0.227 217 N C -1.484 174.031 175.510 0.009 0.000 1.151 217 N CA 0.079 53.129 53.050 0.001 0.000 0.865 217 N CB 1.003 39.489 38.487 -0.002 0.000 1.066 217 N HN -0.106 nan 8.380 nan 0.000 0.515 218 T N 0.201 114.761 114.554 0.009 0.000 2.909 218 T HA 0.487 4.839 4.350 0.003 0.000 0.299 218 T C -1.053 173.641 174.700 -0.011 0.000 1.073 218 T CA -0.729 61.386 62.100 0.025 0.000 0.999 218 T CB 1.689 70.585 68.868 0.047 0.000 1.098 218 T HN -0.090 nan 8.240 nan 0.000 0.477 219 R N 2.468 122.950 120.500 -0.031 0.000 2.437 219 R HA 0.533 4.874 4.340 0.003 0.000 0.310 219 R C -1.241 174.865 176.300 -0.323 0.000 0.955 219 R CA -0.740 55.232 56.100 -0.213 0.000 0.851 219 R CB 1.069 31.324 30.300 -0.074 0.000 1.161 219 R HN 0.807 nan 8.270 nan 0.000 0.446 220 Y N -0.090 119.788 120.300 -0.704 0.000 2.576 220 Y HA 0.811 5.364 4.550 0.004 0.000 0.346 220 Y C -1.292 173.887 175.900 -1.202 0.000 1.018 220 Y CA -1.895 55.751 58.100 -0.756 0.000 1.050 220 Y CB 1.519 39.841 38.460 -0.229 0.000 1.280 220 Y HN 0.345 nan 8.280 nan 0.000 0.474 221 F N 0.989 120.691 119.950 -0.414 0.000 2.588 221 F HA 0.780 5.308 4.527 0.002 0.000 0.318 221 F C 0.093 175.837 175.800 -0.092 0.000 1.155 221 F CA -1.011 56.819 58.000 -0.283 0.000 0.967 221 F CB 2.484 41.184 39.000 -0.500 0.000 1.236 221 F HN 0.958 nan 8.300 nan 0.000 0.455 222 G N 0.580 109.613 108.800 0.388 0.000 2.696 222 G HA2 0.651 4.613 3.960 0.003 0.000 0.295 222 G HA3 0.651 4.613 3.960 0.003 0.000 0.295 222 G C -1.766 173.351 174.900 0.362 0.000 1.398 222 G CA -0.882 44.466 45.100 0.413 0.000 0.920 222 G HN 0.468 nan 8.290 nan 0.000 0.492 223 T N 0.675 115.399 114.554 0.283 0.000 2.928 223 T HA 0.419 4.771 4.350 0.003 0.000 0.296 223 T C -1.565 173.435 174.700 0.500 0.000 1.000 223 T CA -0.292 62.015 62.100 0.346 0.000 0.989 223 T CB 1.359 70.369 68.868 0.237 0.000 1.005 223 T HN 0.498 nan 8.240 nan 0.000 0.442 224 Y N 2.689 123.244 120.300 0.426 0.000 2.330 224 Y HA 0.588 5.140 4.550 0.002 0.000 0.336 224 Y C -0.350 175.686 175.900 0.227 0.000 1.036 224 Y CA -0.400 57.927 58.100 0.377 0.000 1.125 224 Y CB 1.171 39.758 38.460 0.213 0.000 1.194 224 Y HN 0.570 nan 8.280 nan 0.000 0.469 225 T N 5.156 119.355 114.554 -0.592 0.000 2.841 225 T HA 0.599 4.950 4.350 0.003 0.000 0.285 225 T C -0.196 174.044 174.700 -0.767 0.000 0.991 225 T CA -0.607 61.202 62.100 -0.485 0.000 0.966 225 T CB 1.242 70.031 68.868 -0.132 0.000 0.962 225 T HN 0.951 nan 8.240 nan 0.000 0.438 226 G N 0.528 109.047 108.800 -0.469 0.000 2.416 226 G HA2 0.750 4.712 3.960 0.003 0.000 0.329 226 G HA3 0.750 4.712 3.960 0.003 0.000 0.329 226 G C -0.143 174.758 174.900 0.002 0.000 1.173 226 G CA -0.762 44.249 45.100 -0.148 0.000 0.929 226 G HN 1.087 nan 8.290 nan 0.000 0.475 227 G N 1.361 110.191 108.800 0.050 0.000 2.634 227 G HA2 0.221 4.183 3.960 0.003 0.000 0.568 227 G HA3 0.221 4.183 3.960 0.003 0.000 0.568 227 G C 0.358 175.284 174.900 0.043 0.000 1.495 227 G CA 0.196 45.325 45.100 0.048 0.000 0.903 227 G HN 0.816 nan 8.290 nan 0.000 0.646 228 E N 0.943 121.164 120.200 0.034 0.000 2.347 228 E HA -0.071 4.281 4.350 0.003 0.000 0.196 228 E C 0.728 177.334 176.600 0.009 0.000 1.008 228 E CA 0.875 57.284 56.400 0.015 0.000 0.852 228 E CB 0.096 29.793 29.700 -0.005 0.000 0.783 228 E HN 0.357 nan 8.360 nan 0.000 0.505 229 N N 0.852 119.560 118.700 0.014 0.000 2.204 229 N HA 0.108 4.850 4.740 0.003 0.000 0.219 229 N C -0.469 175.053 175.510 0.019 0.000 1.151 229 N CA -0.095 52.962 53.050 0.012 0.000 0.867 229 N CB 1.285 39.778 38.487 0.009 0.000 1.043 229 N HN -0.051 nan 8.380 nan 0.000 0.516 230 V N 3.663 123.591 119.914 0.025 0.000 2.493 230 V HA 0.075 4.197 4.120 0.003 0.000 0.292 230 V C -2.033 174.080 176.094 0.032 0.000 1.016 230 V CA -0.786 61.529 62.300 0.026 0.000 1.097 230 V CB 0.496 32.331 31.823 0.020 0.000 0.947 230 V HN 0.022 nan 8.190 nan 0.000 0.479 231 P HA 0.259 nan 4.420 nan 0.000 0.282 231 P C -2.473 174.842 177.300 0.025 0.000 1.274 231 P CA -1.523 61.591 63.100 0.024 0.000 0.770 231 P CB 0.020 31.729 31.700 0.015 0.000 0.867 232 P HA 0.046 nan 4.420 nan 0.000 0.268 232 P C -0.770 176.509 177.300 -0.035 0.000 1.204 232 P CA 0.308 63.424 63.100 0.028 0.000 0.768 232 P CB 0.443 32.177 31.700 0.056 0.000 0.842 233 V N 5.042 124.903 119.914 -0.087 0.000 2.409 233 V HA 0.362 4.483 4.120 0.003 0.000 0.290 233 V C 0.022 175.915 176.094 -0.335 0.000 1.017 233 V CA -0.379 61.809 62.300 -0.187 0.000 0.841 233 V CB 1.246 32.984 31.823 -0.142 0.000 1.003 233 V HN 0.371 nan 8.190 nan 0.000 0.426 234 L N 5.226 126.216 121.223 -0.389 0.000 2.406 234 L HA 0.620 4.962 4.340 0.003 0.000 0.272 234 L C -0.584 176.045 176.870 -0.402 0.000 0.980 234 L CA -0.597 54.016 54.840 -0.379 0.000 0.831 234 L CB 1.853 43.779 42.059 -0.221 0.000 1.253 234 L HN 0.588 nan 8.230 nan 0.000 0.406 235 H N 4.637 123.658 119.070 -0.082 0.000 2.463 235 H HA 0.641 5.200 4.556 0.004 0.000 0.332 235 H C -0.441 174.846 175.328 -0.069 0.000 1.127 235 H CA -0.501 55.509 56.048 -0.064 0.000 1.238 235 H CB 2.530 32.256 29.762 -0.059 0.000 1.478 235 H HN 0.538 nan 8.280 nan 0.000 0.499 236 I N -0.801 119.807 120.570 0.062 0.000 2.647 236 I HA 0.694 4.866 4.170 0.003 0.000 0.295 236 I C -0.449 175.668 176.117 -0.001 0.000 1.078 236 I CA -0.668 60.636 61.300 0.007 0.000 1.048 236 I CB 2.755 40.747 38.000 -0.013 0.000 1.239 236 I HN 0.468 nan 8.210 nan 0.000 0.421 237 T N 2.190 116.729 114.554 -0.025 0.000 2.831 237 T HA 0.274 4.625 4.350 0.003 0.000 0.333 237 T C -0.968 173.706 174.700 -0.044 0.000 1.684 237 T CA -0.566 61.515 62.100 -0.032 0.000 1.049 237 T CB 1.395 70.242 68.868 -0.034 0.000 1.518 237 T HN 0.933 nan 8.240 nan 0.000 0.491 238 N N 0.509 119.185 118.700 -0.041 0.000 2.234 238 N HA 0.119 4.860 4.740 0.003 0.000 0.227 238 N C 0.943 176.431 175.510 -0.036 0.000 1.151 238 N CA 0.447 53.473 53.050 -0.040 0.000 0.865 238 N CB 0.271 38.734 38.487 -0.040 0.000 1.066 238 N HN 0.639 nan 8.380 nan 0.000 0.515 239 T N -4.415 110.115 114.554 -0.040 0.000 3.044 239 T HA 0.515 4.866 4.350 0.003 0.000 0.260 239 T C 0.538 175.211 174.700 -0.045 0.000 1.019 239 T CA -0.273 61.804 62.100 -0.038 0.000 0.921 239 T CB 0.100 68.947 68.868 -0.035 0.000 1.053 239 T HN 0.253 nan 8.240 nan 0.000 0.533 240 A N 1.500 124.285 122.820 -0.057 0.000 2.260 240 A HA 0.662 4.984 4.320 0.003 0.000 0.308 240 A C -0.016 177.522 177.584 -0.076 0.000 1.254 240 A CA -0.477 51.519 52.037 -0.069 0.000 0.874 240 A CB 0.511 19.460 19.000 -0.085 0.000 1.153 240 A HN 0.339 nan 8.150 nan 0.000 0.527 241 T N 2.066 116.582 114.554 -0.064 0.000 2.841 241 T HA 0.562 4.914 4.350 0.003 0.000 0.283 241 T C -0.175 174.491 174.700 -0.057 0.000 1.000 241 T CA -0.230 61.836 62.100 -0.057 0.000 0.977 241 T CB 1.526 70.376 68.868 -0.031 0.000 0.979 241 T HN 0.551 nan 8.240 nan 0.000 0.446 242 T N 2.508 117.029 114.554 -0.056 0.000 2.794 242 T HA 0.496 4.848 4.350 0.003 0.000 0.280 242 T C 0.087 174.800 174.700 0.023 0.000 0.987 242 T CA -0.513 61.561 62.100 -0.043 0.000 0.993 242 T CB 1.037 69.855 68.868 -0.083 0.000 0.939 242 T HN 0.334 nan 8.240 nan 0.000 0.449 243 V N 4.931 124.868 119.914 0.038 0.000 2.509 243 V HA 0.279 4.400 4.120 0.003 0.000 0.284 243 V C 0.838 176.996 176.094 0.107 0.000 1.047 243 V CA -0.325 62.014 62.300 0.066 0.000 0.952 243 V CB 1.232 33.086 31.823 0.052 0.000 0.988 243 V HN 0.834 nan 8.190 nan 0.000 0.469 244 L N 4.720 126.008 121.223 0.109 0.000 2.693 244 L HA 0.323 4.664 4.340 0.003 0.000 0.235 244 L C 0.287 177.209 176.870 0.085 0.000 1.127 244 L CA 0.080 54.995 54.840 0.126 0.000 0.914 244 L CB 0.057 42.194 42.059 0.130 0.000 1.193 244 L HN 0.466 nan 8.230 nan 0.000 0.502 245 L N 0.906 122.171 121.223 0.070 0.000 2.426 245 L HA 0.110 4.452 4.340 0.003 0.000 0.271 245 L C 0.268 177.161 176.870 0.039 0.000 1.169 245 L CA -0.456 54.413 54.840 0.049 0.000 0.836 245 L CB 0.202 42.287 42.059 0.045 0.000 1.112 245 L HN 0.146 nan 8.230 nan 0.000 0.465 246 D N 1.154 121.568 120.400 0.024 0.000 2.511 246 D HA 0.048 4.690 4.640 0.003 0.000 0.276 246 D C 0.723 177.029 176.300 0.010 0.000 1.220 246 D CA -0.560 53.446 54.000 0.010 0.000 1.077 246 D CB 0.381 41.181 40.800 -0.001 0.000 1.126 246 D HN 0.459 nan 8.370 nan 0.000 0.583 247 E N -0.712 119.491 120.200 0.003 0.000 2.401 247 E HA -0.169 4.182 4.350 0.003 0.000 0.199 247 E C 1.203 177.807 176.600 0.006 0.000 1.023 247 E CA 0.981 57.384 56.400 0.005 0.000 0.859 247 E CB -0.629 29.071 29.700 0.001 0.000 0.780 247 E HN 0.484 nan 8.360 nan 0.000 0.523 248 Q N -0.216 119.587 119.800 0.005 0.000 2.356 248 Q HA 0.223 4.564 4.340 0.003 0.000 0.205 248 Q C 0.994 176.999 176.000 0.008 0.000 0.901 248 Q CA 0.653 56.459 55.803 0.005 0.000 0.938 248 Q CB 0.649 29.388 28.738 0.002 0.000 1.081 248 Q HN 0.420 nan 8.270 nan 0.000 0.517 249 G N 0.740 109.548 108.800 0.013 0.000 2.149 249 G HA2 -0.213 3.749 3.960 0.003 0.000 0.235 249 G HA3 -0.213 3.749 3.960 0.003 0.000 0.235 249 G C -0.152 174.759 174.900 0.017 0.000 1.018 249 G CA 0.199 45.309 45.100 0.017 0.000 0.728 249 G HN 0.183 nan 8.290 nan 0.000 0.508 250 V N 0.272 120.196 119.914 0.016 0.000 2.448 250 V HA 0.818 4.939 4.120 0.003 0.000 0.295 250 V C 1.033 177.142 176.094 0.024 0.000 1.025 250 V CA -0.156 62.153 62.300 0.016 0.000 0.859 250 V CB 1.551 33.379 31.823 0.008 0.000 0.988 250 V HN 0.714 nan 8.190 nan 0.000 0.431 251 G N 4.549 113.369 108.800 0.034 0.000 2.547 251 G HA2 0.585 4.547 3.960 0.003 0.000 0.291 251 G HA3 0.585 4.547 3.960 0.003 0.000 0.291 251 G C -2.853 172.073 174.900 0.044 0.000 1.211 251 G CA -1.709 43.419 45.100 0.046 0.000 0.950 251 G HN 0.542 nan 8.290 nan 0.000 0.504 252 P HA 0.092 nan 4.420 nan 0.000 0.262 252 P C -0.484 176.853 177.300 0.061 0.000 1.182 252 P CA 0.362 63.493 63.100 0.051 0.000 0.761 252 P CB 0.449 32.185 31.700 0.060 0.000 0.795 253 L N 4.062 125.317 121.223 0.053 0.000 2.262 253 L HA 0.295 4.636 4.340 0.003 0.000 0.288 253 L C -0.075 176.841 176.870 0.077 0.000 1.035 253 L CA -0.753 54.123 54.840 0.060 0.000 0.820 253 L CB 0.730 42.809 42.059 0.033 0.000 1.204 253 L HN 0.356 nan 8.230 nan 0.000 0.424 254 C N 3.629 122.997 119.300 0.114 0.000 2.595 254 C HA 0.103 4.565 4.460 0.003 0.000 0.374 254 C C 0.982 176.039 174.990 0.111 0.000 1.250 254 C CA -0.870 58.224 59.018 0.126 0.000 1.595 254 C CB -1.560 26.276 27.740 0.160 0.000 2.257 254 C HN 0.658 nan 8.230 nan 0.000 0.568 255 K N 2.479 122.934 120.400 0.092 0.000 2.401 255 K HA 0.337 4.659 4.320 0.003 0.000 0.278 255 K C 1.005 177.654 176.600 0.082 0.000 1.018 255 K CA 0.695 57.025 56.287 0.071 0.000 0.981 255 K CB 0.305 32.838 32.500 0.055 0.000 0.933 255 K HN 0.855 nan 8.250 nan 0.000 0.477 256 A N 3.819 126.677 122.820 0.063 0.000 2.832 256 A HA -0.208 4.113 4.320 0.003 0.000 0.280 256 A C -0.179 177.449 177.584 0.073 0.000 1.464 256 A CA 0.924 52.996 52.037 0.059 0.000 0.804 256 A CB -1.895 17.138 19.000 0.055 0.000 1.020 256 A HN 1.023 nan 8.150 nan 0.000 0.563 257 D N -1.523 118.941 120.400 0.107 0.000 2.708 257 D HA -0.140 4.502 4.640 0.003 0.000 0.236 257 D C -0.029 176.323 176.300 0.086 0.000 1.146 257 D CA 1.768 55.867 54.000 0.164 0.000 0.662 257 D CB -1.517 39.385 40.800 0.170 0.000 1.059 257 D HN 0.861 nan 8.370 nan 0.000 0.428 258 S N -0.310 115.425 115.700 0.059 0.000 2.536 258 S HA 0.677 5.149 4.470 0.003 0.000 0.287 258 S C -0.588 173.996 174.600 -0.028 0.000 1.101 258 S CA -0.785 57.395 58.200 -0.032 0.000 0.950 258 S CB 2.693 65.860 63.200 -0.054 0.000 1.056 258 S HN 0.251 nan 8.310 nan 0.000 0.481 259 L N 3.011 124.149 121.223 -0.142 0.000 2.346 259 L HA 0.671 5.013 4.340 0.003 0.000 0.276 259 L C -1.950 174.779 176.870 -0.235 0.000 1.006 259 L CA -0.331 54.448 54.840 -0.102 0.000 0.817 259 L CB 0.897 42.885 42.059 -0.119 0.000 1.272 259 L HN 0.652 nan 8.230 nan 0.000 0.421 260 Y N 4.019 124.265 120.300 -0.091 0.000 2.352 260 Y HA 0.634 5.185 4.550 0.002 0.000 0.339 260 Y C -0.186 175.612 175.900 -0.170 0.000 0.992 260 Y CA -0.604 57.428 58.100 -0.114 0.000 1.100 260 Y CB 2.069 40.480 38.460 -0.082 0.000 1.192 260 Y HN 0.479 nan 8.280 nan 0.000 0.458 261 V N 0.086 119.912 119.914 -0.147 0.000 2.540 261 V HA 0.871 4.993 4.120 0.003 0.000 0.302 261 V C -0.590 175.396 176.094 -0.181 0.000 1.035 261 V CA -0.644 61.426 62.300 -0.383 0.000 0.873 261 V CB 1.522 32.697 31.823 -1.082 0.000 0.992 261 V HN 0.683 nan 8.190 nan 0.000 0.428 262 S N 2.557 118.256 115.700 -0.002 0.000 2.568 262 S HA 1.024 5.496 4.470 0.003 0.000 0.293 262 S C -0.225 174.632 174.600 0.428 0.000 1.089 262 S CA -0.240 58.099 58.200 0.232 0.000 0.945 262 S CB 1.826 65.202 63.200 0.294 0.000 1.077 262 S HN 1.890 nan 8.310 nan 0.000 0.485 263 A N 1.085 124.215 122.820 0.516 0.000 2.594 263 A HA 0.748 5.069 4.320 0.003 0.000 0.296 263 A C -1.784 176.056 177.584 0.426 0.000 1.061 263 A CA -0.633 51.722 52.037 0.531 0.000 0.689 263 A CB 1.106 20.392 19.000 0.477 0.000 1.280 263 A HN 0.695 nan 8.150 nan 0.000 0.406 264 V N 1.501 121.628 119.914 0.355 0.000 2.686 264 V HA 0.597 4.718 4.120 0.003 0.000 0.306 264 V C -1.271 174.825 176.094 0.003 0.000 1.065 264 V CA -0.592 61.764 62.300 0.094 0.000 0.894 264 V CB 2.226 34.026 31.823 -0.038 0.000 1.004 264 V HN 0.873 nan 8.190 nan 0.000 0.424 265 D N 4.395 124.772 120.400 -0.040 0.000 2.735 265 D HA 0.340 4.981 4.640 0.003 0.000 0.291 265 D C -0.293 175.883 176.300 -0.207 0.000 1.205 265 D CA -0.070 53.845 54.000 -0.142 0.000 0.777 265 D CB 1.383 42.240 40.800 0.096 0.000 1.234 265 D HN 0.403 nan 8.370 nan 0.000 0.520 266 I N 1.182 121.581 120.570 -0.284 0.000 2.421 266 I HA 0.020 4.192 4.170 0.003 0.000 0.291 266 I C 1.505 177.524 176.117 -0.164 0.000 1.089 266 I CA -0.280 60.920 61.300 -0.166 0.000 1.354 266 I CB 0.742 38.614 38.000 -0.212 0.000 1.413 266 I HN 0.248 nan 8.210 nan 0.000 0.513 267 C N 4.770 124.099 119.300 0.049 0.000 2.495 267 C HA 0.344 4.805 4.460 0.003 0.000 0.275 267 C C 1.355 176.474 174.990 0.215 0.000 1.392 267 C CA 0.621 59.750 59.018 0.185 0.000 1.766 267 C CB -1.232 26.628 27.740 0.200 0.000 1.933 267 C HN 1.073 nan 8.230 nan 0.000 0.519 268 G N -0.514 108.448 108.800 0.270 0.000 2.332 268 G HA2 0.230 4.192 3.960 0.003 0.000 0.265 268 G HA3 0.230 4.192 3.960 0.003 0.000 0.265 268 G C -1.786 173.304 174.900 0.316 0.000 1.329 268 G CA -0.817 44.462 45.100 0.300 0.000 0.949 268 G HN 0.094 nan 8.290 nan 0.000 0.476 269 L N 0.442 121.749 121.223 0.140 0.000 2.317 269 L HA 0.654 4.996 4.340 0.003 0.000 0.281 269 L C -0.545 176.373 176.870 0.080 0.000 1.024 269 L CA -0.761 54.086 54.840 0.012 0.000 0.810 269 L CB 1.885 43.838 42.059 -0.177 0.000 1.240 269 L HN 0.545 nan 8.230 nan 0.000 0.427 270 F N 1.944 121.873 119.950 -0.036 0.000 2.404 270 F HA 0.359 4.888 4.527 0.003 0.000 0.345 270 F C 0.144 175.910 175.800 -0.056 0.000 1.110 270 F CA -0.149 57.834 58.000 -0.029 0.000 1.130 270 F CB 1.180 40.175 39.000 -0.008 0.000 1.129 270 F HN 0.322 nan 8.300 nan 0.000 0.500 271 T N 6.583 120.658 114.554 -0.799 0.000 2.749 271 T HA 0.252 4.604 4.350 0.003 0.000 0.287 271 T C -0.094 174.096 174.700 -0.850 0.000 0.970 271 T CA -0.756 60.977 62.100 -0.613 0.000 0.980 271 T CB 0.340 68.990 68.868 -0.364 0.000 0.924 271 T HN 0.539 nan 8.240 nan 0.000 0.456 272 N N 1.578 120.002 118.700 -0.460 0.000 2.381 272 N HA 0.103 4.845 4.740 0.003 0.000 0.254 272 N C 1.449 176.851 175.510 -0.181 0.000 1.264 272 N CA -0.155 52.746 53.050 -0.247 0.000 0.942 272 N CB 0.771 39.237 38.487 -0.036 0.000 1.190 272 N HN 0.483 nan 8.380 nan 0.000 0.495 273 T N 0.046 114.544 114.554 -0.094 0.000 2.720 273 T HA -0.168 4.184 4.350 0.003 0.000 0.268 273 T C 1.967 176.630 174.700 -0.063 0.000 1.037 273 T CA 1.886 63.944 62.100 -0.069 0.000 1.144 273 T CB -0.352 68.498 68.868 -0.031 0.000 0.864 273 T HN 0.678 nan 8.240 nan 0.000 0.444 274 S N 0.675 116.345 115.700 -0.049 0.000 2.474 274 S HA 0.209 4.680 4.470 0.003 0.000 0.235 274 S C 2.020 176.587 174.600 -0.056 0.000 0.997 274 S CA 0.877 59.052 58.200 -0.042 0.000 0.949 274 S CB -0.535 62.648 63.200 -0.027 0.000 0.766 274 S HN 0.858 nan 8.310 nan 0.000 0.517 275 G N 0.969 109.720 108.800 -0.080 0.000 2.195 275 G HA2 -0.242 3.720 3.960 0.003 0.000 0.224 275 G HA3 -0.242 3.720 3.960 0.003 0.000 0.224 275 G C 0.274 175.117 174.900 -0.095 0.000 0.990 275 G CA 0.097 45.143 45.100 -0.090 0.000 0.639 275 G HN 1.141 nan 8.290 nan 0.000 0.514 276 T N -0.916 113.590 114.554 -0.079 0.000 2.856 276 T HA 0.603 4.955 4.350 0.003 0.000 0.306 276 T C -0.059 174.585 174.700 -0.093 0.000 1.062 276 T CA 0.285 62.342 62.100 -0.071 0.000 1.083 276 T CB 1.871 70.717 68.868 -0.037 0.000 0.984 276 T HN 0.503 nan 8.240 nan 0.000 0.542 277 Q N 0.956 120.696 119.800 -0.101 0.000 2.397 277 Q HA 0.460 4.801 4.340 0.003 0.000 0.275 277 Q C -1.019 174.908 176.000 -0.123 0.000 1.090 277 Q CA -1.002 54.724 55.803 -0.128 0.000 0.809 277 Q CB 2.628 31.247 28.738 -0.198 0.000 1.362 277 Q HN 0.854 nan 8.270 nan 0.000 0.431 278 Q N 0.484 120.245 119.800 -0.065 0.000 2.379 278 Q HA 0.382 4.724 4.340 0.003 0.000 0.278 278 Q C -1.360 174.638 176.000 -0.004 0.000 1.068 278 Q CA -0.886 54.883 55.803 -0.056 0.000 0.816 278 Q CB 1.391 30.174 28.738 0.075 0.000 1.387 278 Q HN 0.537 nan 8.270 nan 0.000 0.413 279 W N 1.616 122.968 121.300 0.086 0.000 2.193 279 W HA 0.233 4.895 4.660 0.003 0.000 0.338 279 W C 0.393 176.957 176.519 0.075 0.000 1.310 279 W CA 0.109 57.500 57.345 0.078 0.000 1.243 279 W CB 0.515 30.011 29.460 0.060 0.000 1.165 279 W HN 0.541 nan 8.180 nan 0.000 0.566 280 K N 2.076 122.685 120.400 0.350 0.000 2.221 280 K HA 0.718 5.039 4.320 0.003 0.000 0.258 280 K C -0.175 176.527 176.600 0.169 0.000 0.944 280 K CA -0.457 55.954 56.287 0.206 0.000 0.823 280 K CB 1.313 33.914 32.500 0.167 0.000 1.113 280 K HN 0.518 nan 8.250 nan 0.000 0.431 281 G N 2.846 111.714 108.800 0.114 0.000 2.569 281 G HA2 0.723 4.684 3.960 0.003 0.000 0.300 281 G HA3 0.723 4.684 3.960 0.003 0.000 0.300 281 G C -1.562 173.386 174.900 0.081 0.000 1.269 281 G CA -0.767 44.384 45.100 0.085 0.000 0.959 281 G HN 0.508 nan 8.290 nan 0.000 0.478 282 L N 0.469 121.746 121.223 0.090 0.000 2.371 282 L HA 0.466 4.808 4.340 0.003 0.000 0.262 282 L C -2.336 174.597 176.870 0.106 0.000 1.006 282 L CA -2.087 52.807 54.840 0.090 0.000 0.818 282 L CB 3.138 45.253 42.059 0.094 0.000 1.354 282 L HN 0.308 nan 8.230 nan 0.000 0.415 283 P HA 0.224 nan 4.420 nan 0.000 0.272 283 P C -1.361 176.036 177.300 0.162 0.000 1.240 283 P CA -0.439 62.755 63.100 0.157 0.000 0.791 283 P CB 0.569 32.375 31.700 0.176 0.000 0.978 284 R N 0.852 121.462 120.500 0.185 0.000 2.628 284 R HA 0.438 4.780 4.340 0.003 0.000 0.288 284 R C -1.627 174.696 176.300 0.039 0.000 0.980 284 R CA -0.814 55.321 56.100 0.058 0.000 0.891 284 R CB 0.913 31.204 30.300 -0.014 0.000 1.188 284 R HN 0.495 nan 8.270 nan 0.000 0.450 285 Y N 4.096 124.213 120.300 -0.305 0.000 2.361 285 Y HA 0.544 5.096 4.550 0.002 0.000 0.332 285 Y C -1.604 173.921 175.900 -0.625 0.000 1.101 285 Y CA -0.508 57.307 58.100 -0.475 0.000 1.137 285 Y CB 0.952 39.069 38.460 -0.572 0.000 1.207 285 Y HN 0.490 nan 8.280 nan 0.000 0.463 286 F N 4.413 123.677 119.950 -1.144 0.000 2.551 286 F HA 0.510 5.038 4.527 0.002 0.000 0.316 286 F C -0.594 174.515 175.800 -1.151 0.000 1.089 286 F CA -1.074 56.391 58.000 -0.892 0.000 0.915 286 F CB 2.147 40.866 39.000 -0.469 0.000 1.186 286 F HN 0.332 nan 8.300 nan 0.000 0.456 287 K N 3.902 124.010 120.400 -0.488 0.000 2.690 287 K HA 0.578 4.899 4.320 0.003 0.000 0.243 287 K C -1.950 174.576 176.600 -0.123 0.000 0.982 287 K CA -0.349 55.760 56.287 -0.297 0.000 0.955 287 K CB 0.933 33.339 32.500 -0.157 0.000 1.185 287 K HN 0.606 nan 8.250 nan 0.000 0.467 288 I N 2.297 122.811 120.570 -0.094 0.000 2.412 288 I HA 0.265 4.437 4.170 0.003 0.000 0.296 288 I C 0.025 176.122 176.117 -0.034 0.000 0.987 288 I CA -0.351 60.924 61.300 -0.042 0.000 1.180 288 I CB 2.171 40.146 38.000 -0.042 0.000 1.340 288 I HN 0.388 nan 8.210 nan 0.000 0.455 289 T N 6.879 121.442 114.554 0.014 0.000 2.794 289 T HA 0.753 5.105 4.350 0.003 0.000 0.280 289 T C -0.453 174.299 174.700 0.088 0.000 0.987 289 T CA -0.408 61.728 62.100 0.060 0.000 0.993 289 T CB 0.710 69.642 68.868 0.107 0.000 0.939 289 T HN 0.156 nan 8.240 nan 0.000 0.449 290 L N 3.170 124.445 121.223 0.088 0.000 2.354 290 L HA 0.743 5.085 4.340 0.003 0.000 0.264 290 L C 0.164 177.161 176.870 0.212 0.000 1.008 290 L CA -1.010 53.908 54.840 0.129 0.000 0.819 290 L CB 1.821 43.909 42.059 0.048 0.000 1.339 290 L HN 0.615 nan 8.230 nan 0.000 0.420 291 R N -0.074 120.521 120.500 0.159 0.000 2.854 291 R HA 0.686 5.028 4.340 0.003 0.000 0.271 291 R C -1.229 175.057 176.300 -0.023 0.000 0.994 291 R CA -1.060 54.987 56.100 -0.087 0.000 0.945 291 R CB 1.565 31.612 30.300 -0.421 0.000 1.194 291 R HN 0.364 nan 8.270 nan 0.000 0.476 292 K N 1.567 121.805 120.400 -0.270 0.000 2.297 292 K HA 0.203 4.524 4.320 0.003 0.000 0.286 292 K C -0.422 176.026 176.600 -0.253 0.000 1.053 292 K CA -0.437 55.601 56.287 -0.415 0.000 0.940 292 K CB 1.168 33.352 32.500 -0.527 0.000 1.019 292 K HN 0.367 nan 8.250 nan 0.000 0.475 293 R N 1.390 121.768 120.500 -0.204 0.000 2.494 293 R HA 0.211 4.552 4.340 0.003 0.000 0.305 293 R C -0.874 175.350 176.300 -0.126 0.000 0.959 293 R CA -0.286 55.735 56.100 -0.131 0.000 0.864 293 R CB 1.383 31.636 30.300 -0.078 0.000 1.159 293 R HN 0.521 nan 8.270 nan 0.000 0.446 294 S N 2.457 118.096 115.700 -0.101 0.000 2.549 294 S HA 0.367 4.839 4.470 0.003 0.000 0.279 294 S C -0.466 174.096 174.600 -0.063 0.000 1.321 294 S CA -0.373 57.776 58.200 -0.084 0.000 1.054 294 S CB 0.855 64.014 63.200 -0.068 0.000 0.899 294 S HN 0.475 nan 8.310 nan 0.000 0.497 295 V N 1.241 121.120 119.914 -0.059 0.000 3.159 295 V HA 0.696 4.817 4.120 0.003 0.000 0.308 295 V C -0.813 175.259 176.094 -0.037 0.000 1.190 295 V CA -1.166 61.109 62.300 -0.043 0.000 1.037 295 V CB 1.978 33.778 31.823 -0.039 0.000 1.060 295 V HN 0.745 nan 8.190 nan 0.000 0.437 296 K N 1.929 122.312 120.400 -0.028 0.000 2.110 296 K HA 0.672 4.993 4.320 0.003 0.000 0.263 296 K C -0.471 176.116 176.600 -0.022 0.000 0.975 296 K CA 0.036 56.309 56.287 -0.024 0.000 0.895 296 K CB 1.318 33.806 32.500 -0.020 0.000 1.060 296 K HN 1.185 nan 8.250 nan 0.000 0.448 297 N N 0.000 118.688 118.700 -0.020 0.000 1.763 297 N HA 0.000 4.742 4.740 0.003 0.000 0.220 297 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 297 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667