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 2npp_1_E DATA FIRST_RESID 28 DATA SEQUENCE QEKLFIQKLR QCCVLFDFVS DPLSDLKWKE VKRAALSEMV EYITHNRNVI DATA SEQUENCE TEPIYPEVVH MFAVNMFRTL PPSSNPTGAE FDPEEDEPTL EAAWPHLQLV DATA SEQUENCE YEFFLRFLES PDFQPNIAKK YIDQKFVLQL LELFDSEDPR ERDFLKTTLH DATA SEQUENCE RIYGKFLGLR AYIRKQINNI FYRFIYETEH HNGIAELLEI LGSIINGFAL DATA SEQUENCE PLKEEHKIFL LKVLLPLHKV KSLSVYHPQL AYCVVQFLEK DSTLTEPVVM DATA SEQUENCE ALLKYWPKTH SPKEVMFLNE LEEILDVIEP SEFVKIMEPL FRQLAKCVSS DATA SEQUENCE PHFQVAERAL YYWNNEYIMS LISDNAAKIL PIMFPSLYRN SKTHWNKTIH DATA SEQUENCE GLIYNALKLF MEMNQKLFDD CTQQFKAEKL KEKLKMKE 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 176.003 176.000 0.004 0.000 1.003 28 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 28 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 29 E N 0.286 120.485 120.200 -0.001 0.000 2.335 29 E HA 0.484 4.833 4.350 -0.001 0.000 0.191 29 E C 0.684 177.276 176.600 -0.014 0.000 1.077 29 E CA 0.900 57.298 56.400 -0.002 0.000 1.010 29 E CB -0.486 29.211 29.700 -0.004 0.000 1.141 29 E HN 1.307 nan 8.360 nan 0.000 0.452 30 K N -0.103 120.285 120.400 -0.019 0.000 3.147 30 K HA 0.722 5.042 4.320 -0.001 0.000 0.214 30 K C 1.315 177.886 176.600 -0.048 0.000 1.221 30 K CA 0.413 56.680 56.287 -0.033 0.000 1.117 30 K CB -0.699 31.783 32.500 -0.031 0.000 1.278 30 K HN 0.809 nan 8.250 nan 0.000 0.479 31 L N -1.357 119.837 121.223 -0.048 0.000 2.253 31 L HA 0.522 4.861 4.340 -0.001 0.000 0.205 31 L C 2.370 179.159 176.870 -0.135 0.000 1.078 31 L CA 1.438 56.234 54.840 -0.074 0.000 0.805 31 L CB -1.440 40.614 42.059 -0.008 0.000 0.963 31 L HN 0.890 nan 8.230 nan 0.000 0.459 32 F N -0.314 119.551 119.950 -0.143 0.000 2.660 32 F HA 0.516 5.043 4.527 -0.001 0.000 0.342 32 F C 1.362 177.052 175.800 -0.184 0.000 1.222 32 F CA 1.232 59.089 58.000 -0.238 0.000 1.396 32 F CB -1.312 37.569 39.000 -0.198 0.000 1.466 32 F HN 1.015 nan 8.300 nan 0.000 0.588 33 I N -2.933 117.544 120.570 -0.155 0.000 5.419 33 I HA 0.286 4.455 4.170 -0.001 0.000 0.373 33 I C 1.454 177.509 176.117 -0.103 0.000 1.069 33 I CA 1.275 62.511 61.300 -0.107 0.000 1.649 33 I CB -0.847 37.109 38.000 -0.074 0.000 2.209 33 I HN 0.562 nan 8.210 nan 0.000 0.738 34 Q N 1.022 120.750 119.800 -0.121 0.000 2.204 34 Q HA 0.185 4.525 4.340 -0.001 0.000 0.198 34 Q C 2.364 178.272 176.000 -0.154 0.000 0.946 34 Q CA 2.714 58.444 55.803 -0.121 0.000 0.859 34 Q CB -0.747 27.920 28.738 -0.119 0.000 0.946 34 Q HN 1.400 nan 8.270 nan 0.000 0.474 35 K N -0.026 120.254 120.400 -0.200 0.000 2.044 35 K HA 0.462 4.782 4.320 -0.001 0.000 0.204 35 K C 2.334 178.850 176.600 -0.141 0.000 1.049 35 K CA 1.407 57.561 56.287 -0.223 0.000 0.945 35 K CB -1.500 30.832 32.500 -0.279 0.000 0.724 35 K HN 1.170 nan 8.250 nan 0.000 0.440 36 L N 0.780 121.907 121.223 -0.160 0.000 2.834 36 L HA 0.443 4.782 4.340 -0.001 0.000 0.252 36 L C 2.417 179.267 176.870 -0.033 0.000 1.152 36 L CA 2.129 56.933 54.840 -0.061 0.000 0.898 36 L CB -2.295 39.709 42.059 -0.093 0.000 1.078 36 L HN 0.790 nan 8.230 nan 0.000 0.439 37 R N -2.700 117.764 120.500 -0.059 0.000 2.650 37 R HA 0.396 4.735 4.340 -0.001 0.000 0.212 37 R C 2.094 178.359 176.300 -0.058 0.000 0.904 37 R CA 1.629 57.700 56.100 -0.048 0.000 1.021 37 R CB -0.612 29.654 30.300 -0.057 0.000 1.519 37 R HN 0.957 nan 8.270 nan 0.000 0.639 38 Q N -0.139 119.606 119.800 -0.092 0.000 2.297 38 Q HA 0.158 4.498 4.340 -0.001 0.000 0.204 38 Q C 2.503 178.443 176.000 -0.100 0.000 0.962 38 Q CA 2.045 57.780 55.803 -0.113 0.000 0.879 38 Q CB -1.600 27.035 28.738 -0.171 0.000 0.947 38 Q HN 1.035 nan 8.270 nan 0.000 0.462 39 C N -0.363 118.899 119.300 -0.064 0.000 2.576 39 C HA 0.292 4.751 4.460 -0.001 0.000 0.281 39 C C 3.040 178.038 174.990 0.014 0.000 1.292 39 C CA 1.756 60.760 59.018 -0.023 0.000 1.697 39 C CB -1.014 26.760 27.740 0.056 0.000 2.109 39 C HN 0.908 nan 8.230 nan 0.000 0.497 40 C N 0.788 120.108 119.300 0.033 0.000 2.397 40 C HA 0.257 4.717 4.460 -0.001 0.000 0.286 40 C C 2.836 177.841 174.990 0.025 0.000 1.308 40 C CA 3.136 62.182 59.018 0.047 0.000 1.805 40 C CB -1.777 25.980 27.740 0.028 0.000 1.952 40 C HN 0.879 nan 8.230 nan 0.000 0.518 41 V N 0.187 120.097 119.914 -0.007 0.000 2.270 41 V HA 0.154 4.273 4.120 -0.001 0.000 0.245 41 V C 2.962 179.046 176.094 -0.017 0.000 1.043 41 V CA 3.665 65.954 62.300 -0.019 0.000 1.014 41 V CB -1.137 30.660 31.823 -0.044 0.000 0.645 41 V HN 1.094 nan 8.190 nan 0.000 0.447 42 L N -1.003 120.201 121.223 -0.032 0.000 2.141 42 L HA 0.210 4.549 4.340 -0.001 0.000 0.209 42 L C 2.797 179.666 176.870 -0.001 0.000 1.094 42 L CA 2.987 57.804 54.840 -0.038 0.000 0.763 42 L CB -2.131 39.881 42.059 -0.079 0.000 0.908 42 L HN 0.847 nan 8.230 nan 0.000 0.437 43 F N 0.343 120.312 119.950 0.032 0.000 1.982 43 F HA -0.030 4.497 4.527 -0.001 0.000 0.299 43 F C 2.637 178.459 175.800 0.038 0.000 1.290 43 F CA 3.083 61.118 58.000 0.060 0.000 1.182 43 F CB -1.564 37.532 39.000 0.161 0.000 0.951 43 F HN 0.513 nan 8.300 nan 0.000 0.513 44 D N -0.911 119.530 120.400 0.070 0.000 2.412 44 D HA -0.184 4.456 4.640 -0.001 0.000 0.191 44 D C 2.950 179.263 176.300 0.022 0.000 1.019 44 D CA 4.180 58.210 54.000 0.051 0.000 0.866 44 D CB -1.802 39.028 40.800 0.049 0.000 0.966 44 D HN 2.083 nan 8.370 nan 0.000 0.459 45 F N -0.552 119.411 119.950 0.020 0.000 3.012 45 F HA 0.032 4.558 4.527 -0.001 0.000 0.286 45 F C 3.432 179.242 175.800 0.015 0.000 1.366 45 F CA 3.964 61.977 58.000 0.022 0.000 1.533 45 F CB -1.453 37.567 39.000 0.034 0.000 0.716 45 F HN 2.266 nan 8.300 nan 0.000 0.562 46 V N -1.458 118.464 119.914 0.013 0.000 6.078 46 V HA 0.352 4.472 4.120 -0.001 0.000 0.301 46 V C 0.533 176.608 176.094 -0.032 0.000 0.571 46 V CA 1.446 63.734 62.300 -0.019 0.000 0.625 46 V CB -2.557 29.249 31.823 -0.029 0.000 0.271 46 V HN 2.873 nan 8.190 nan 0.000 0.788 47 S N 1.435 117.112 115.700 -0.039 0.000 2.414 47 S HA 0.630 5.099 4.470 -0.001 0.000 0.290 47 S C 0.595 175.123 174.600 -0.120 0.000 1.160 47 S CA 0.814 58.976 58.200 -0.063 0.000 1.069 47 S CB -0.218 62.962 63.200 -0.034 0.000 1.012 47 S HN 2.383 nan 8.310 nan 0.000 0.510 48 D N 2.863 123.217 120.400 -0.077 0.000 2.356 48 D HA 0.494 5.134 4.640 -0.001 0.000 0.272 48 D C -0.768 175.485 176.300 -0.079 0.000 1.337 48 D CA -0.505 53.450 54.000 -0.074 0.000 0.970 48 D CB -0.326 40.446 40.800 -0.046 0.000 1.092 48 D HN 0.668 nan 8.370 nan 0.000 0.516 49 P HA 0.630 nan 4.420 nan 0.000 0.235 49 P C 0.261 177.531 177.300 -0.049 0.000 1.725 49 P CA 1.025 64.073 63.100 -0.086 0.000 0.894 49 P CB -0.535 31.094 31.700 -0.118 0.000 1.704 50 L N -1.870 119.329 121.223 -0.039 0.000 3.096 50 L HA 0.858 5.197 4.340 -0.001 0.000 0.272 50 L C 1.095 177.953 176.870 -0.020 0.000 1.311 50 L CA 0.914 55.738 54.840 -0.026 0.000 0.943 50 L CB -0.411 41.633 42.059 -0.026 0.000 1.348 50 L HN 0.396 nan 8.230 nan 0.000 0.562 51 S N -1.670 114.019 115.700 -0.019 0.000 2.298 51 S HA 0.436 4.906 4.470 -0.001 0.000 0.249 51 S C 1.086 175.680 174.600 -0.011 0.000 0.952 51 S CA 1.390 59.581 58.200 -0.014 0.000 1.557 51 S CB 0.007 63.199 63.200 -0.014 0.000 1.218 51 S HN 2.060 nan 8.310 nan 0.000 0.613 52 D N -1.176 119.216 120.400 -0.013 0.000 3.012 52 D HA 0.347 4.987 4.640 -0.001 0.000 0.222 52 D C 1.024 177.321 176.300 -0.006 0.000 1.167 52 D CA 1.608 55.603 54.000 -0.008 0.000 0.854 52 D CB -2.509 38.289 40.800 -0.003 0.000 1.107 52 D HN 2.078 nan 8.370 nan 0.000 0.421 53 L N -4.109 117.109 121.223 -0.009 0.000 2.332 53 L HA 1.127 5.466 4.340 -0.001 0.000 0.269 53 L C 2.320 179.187 176.870 -0.005 0.000 1.016 53 L CA 0.656 55.493 54.840 -0.006 0.000 0.809 53 L CB 0.362 42.417 42.059 -0.006 0.000 1.280 53 L HN 2.055 nan 8.230 nan 0.000 0.447 54 K N -2.688 117.712 120.400 -0.001 0.000 3.167 54 K HA -0.143 4.176 4.320 -0.001 0.000 0.272 54 K C 1.152 177.757 176.600 0.008 0.000 1.137 54 K CA 2.087 58.375 56.287 0.002 0.000 0.800 54 K CB -2.954 29.546 32.500 -0.001 0.000 1.253 54 K HN 2.645 nan 8.250 nan 0.000 0.497 55 W N -0.325 120.980 121.300 0.008 0.000 2.956 55 W HA 0.392 5.052 4.660 -0.001 0.000 0.264 55 W C 1.522 178.051 176.519 0.018 0.000 1.286 55 W CA 1.477 58.830 57.345 0.014 0.000 1.316 55 W CB -1.251 28.216 29.460 0.011 0.000 1.126 55 W HN 1.657 nan 8.180 nan 0.000 0.676 56 K N 1.663 122.073 120.400 0.017 0.000 2.219 56 K HA 0.321 4.640 4.320 -0.001 0.000 0.280 56 K C 0.755 177.368 176.600 0.021 0.000 1.104 56 K CA 0.371 56.665 56.287 0.013 0.000 0.925 56 K CB -0.758 31.746 32.500 0.007 0.000 1.261 56 K HN 0.702 nan 8.250 nan 0.000 0.445 57 E N 0.280 120.491 120.200 0.018 0.000 2.024 57 E HA -0.290 4.060 4.350 -0.001 0.000 0.236 57 E C 1.113 177.705 176.600 -0.012 0.000 0.995 57 E CA 2.918 59.324 56.400 0.010 0.000 0.904 57 E CB -0.445 29.244 29.700 -0.019 0.000 0.823 57 E HN 0.590 nan 8.360 nan 0.000 0.552 58 V N -0.645 119.246 119.914 -0.038 0.000 0.603 58 V HA -0.467 3.653 4.120 -0.001 0.000 0.092 58 V C 1.781 177.818 176.094 -0.094 0.000 1.726 58 V CA 2.527 64.797 62.300 -0.051 0.000 3.362 58 V CB -1.222 30.584 31.823 -0.029 0.000 0.644 58 V HN 0.364 nan 8.190 nan 0.000 0.663 59 K N 0.295 120.620 120.400 -0.124 0.000 2.057 59 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 59 K C 2.189 178.615 176.600 -0.290 0.000 1.049 59 K CA 1.951 58.110 56.287 -0.213 0.000 0.931 59 K CB -0.194 32.149 32.500 -0.261 0.000 0.714 59 K HN 0.560 nan 8.250 nan 0.000 0.440 60 R N 0.216 120.524 120.500 -0.319 0.000 2.170 60 R HA -0.186 4.153 4.340 -0.001 0.000 0.242 60 R C 1.824 178.021 176.300 -0.171 0.000 1.145 60 R CA 1.406 57.349 56.100 -0.262 0.000 0.984 60 R CB -0.167 30.029 30.300 -0.174 0.000 0.869 60 R HN 0.254 nan 8.270 nan 0.000 0.455 61 A N 0.782 123.517 122.820 -0.142 0.000 1.826 61 A HA 0.048 4.367 4.320 -0.001 0.000 0.214 61 A C 2.390 179.894 177.584 -0.133 0.000 1.212 61 A CA 1.174 53.145 52.037 -0.111 0.000 0.605 61 A CB -1.173 17.774 19.000 -0.088 0.000 0.861 61 A HN 0.463 nan 8.150 nan 0.000 0.447 62 A N -0.537 122.196 122.820 -0.145 0.000 2.054 62 A HA -0.151 4.169 4.320 -0.001 0.000 0.223 62 A C 2.106 179.557 177.584 -0.221 0.000 1.169 62 A CA 1.869 53.804 52.037 -0.169 0.000 0.655 62 A CB -0.668 18.240 19.000 -0.154 0.000 0.812 62 A HN 0.501 nan 8.150 nan 0.000 0.462 63 L N -0.697 120.395 121.223 -0.219 0.000 2.051 63 L HA -0.090 4.250 4.340 -0.001 0.000 0.202 63 L C 3.002 179.752 176.870 -0.198 0.000 1.097 63 L CA 1.245 55.934 54.840 -0.252 0.000 0.762 63 L CB -0.972 40.958 42.059 -0.215 0.000 0.913 63 L HN 0.534 nan 8.230 nan 0.000 0.447 64 S N -0.511 115.111 115.700 -0.130 0.000 2.423 64 S HA -0.296 4.174 4.470 -0.001 0.000 0.238 64 S C 1.701 176.269 174.600 -0.053 0.000 1.028 64 S CA 1.811 59.971 58.200 -0.068 0.000 1.000 64 S CB -0.549 62.620 63.200 -0.051 0.000 0.797 64 S HN 0.462 nan 8.310 nan 0.000 0.487 65 E N 1.117 121.263 120.200 -0.091 0.000 2.028 65 E HA -0.042 4.307 4.350 -0.001 0.000 0.190 65 E C 2.017 178.580 176.600 -0.062 0.000 0.984 65 E CA 1.117 57.475 56.400 -0.070 0.000 0.800 65 E CB -0.212 29.422 29.700 -0.109 0.000 0.758 65 E HN 0.609 nan 8.360 nan 0.000 0.448 66 M N 0.318 119.806 119.600 -0.187 0.000 2.549 66 M HA -0.101 4.378 4.480 -0.001 0.000 0.260 66 M C 1.871 178.125 176.300 -0.076 0.000 1.076 66 M CA 0.391 55.554 55.300 -0.228 0.000 1.090 66 M CB 0.286 32.530 32.600 -0.594 0.000 1.418 66 M HN 0.071 nan 8.290 nan 0.000 0.486 67 V N 0.240 120.134 119.914 -0.034 0.000 2.278 67 V HA -0.161 3.958 4.120 -0.001 0.000 0.238 67 V C 1.879 178.044 176.094 0.119 0.000 1.039 67 V CA 1.600 63.969 62.300 0.114 0.000 1.017 67 V CB -0.615 31.263 31.823 0.093 0.000 0.657 67 V HN 0.410 nan 8.190 nan 0.000 0.462 68 E N -0.422 119.840 120.200 0.103 0.000 2.267 68 E HA -0.284 4.066 4.350 -0.001 0.000 0.197 68 E C 1.913 178.612 176.600 0.164 0.000 0.998 68 E CA 1.602 58.085 56.400 0.138 0.000 0.830 68 E CB -0.272 29.523 29.700 0.158 0.000 0.751 68 E HN 0.772 nan 8.360 nan 0.000 0.491 69 Y N 0.354 120.674 120.300 0.034 0.000 2.583 69 Y HA 0.041 4.590 4.550 -0.001 0.000 0.293 69 Y C 1.368 177.300 175.900 0.052 0.000 1.157 69 Y CA 0.757 58.878 58.100 0.035 0.000 1.315 69 Y CB 0.367 38.830 38.460 0.004 0.000 1.021 69 Y HN -0.053 nan 8.280 nan 0.000 0.536 70 I N -1.891 118.692 120.570 0.023 0.000 4.439 70 I HA 0.021 4.191 4.170 -0.001 0.000 0.331 70 I C 1.311 177.387 176.117 -0.069 0.000 1.345 70 I CA 0.342 61.604 61.300 -0.064 0.000 1.193 70 I CB 0.339 38.358 38.000 0.031 0.000 1.221 70 I HN -0.007 nan 8.210 nan 0.000 0.429 71 T N -0.987 113.541 114.554 -0.044 0.000 2.967 71 T HA 0.082 4.431 4.350 -0.001 0.000 0.238 71 T C 0.924 175.556 174.700 -0.113 0.000 1.024 71 T CA 0.614 62.649 62.100 -0.109 0.000 1.234 71 T CB -0.223 68.540 68.868 -0.175 0.000 0.931 71 T HN 0.136 nan 8.240 nan 0.000 0.417 72 H N 3.616 122.678 119.070 -0.015 0.000 4.181 72 H HA 0.083 4.638 4.556 -0.001 0.000 0.216 72 H C 0.512 175.819 175.328 -0.034 0.000 1.325 72 H CA -0.124 55.913 56.048 -0.017 0.000 1.529 72 H CB -1.218 28.541 29.762 -0.006 0.000 1.761 72 H HN 0.285 nan 8.280 nan 0.000 0.727 73 N N 1.634 120.367 118.700 0.054 0.000 2.651 73 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 73 N C 1.041 176.543 175.510 -0.013 0.000 1.054 73 N CA 0.443 53.503 53.050 0.017 0.000 0.765 73 N CB -0.251 38.253 38.487 0.029 0.000 0.988 73 N HN 0.485 nan 8.380 nan 0.000 0.543 74 R N -0.087 120.382 120.500 -0.051 0.000 2.313 74 R HA 0.202 4.542 4.340 -0.001 0.000 0.199 74 R C 0.419 176.577 176.300 -0.235 0.000 0.958 74 R CA 0.244 56.260 56.100 -0.141 0.000 1.047 74 R CB 0.091 30.272 30.300 -0.198 0.000 0.955 74 R HN 0.381 nan 8.270 nan 0.000 0.481 75 N N -2.030 116.586 118.700 -0.140 0.000 3.261 75 N HA 0.148 4.888 4.740 -0.001 0.000 0.248 75 N C -0.508 175.021 175.510 0.032 0.000 1.498 75 N CA -0.366 52.634 53.050 -0.083 0.000 0.884 75 N CB 1.727 40.138 38.487 -0.128 0.000 1.428 75 N HN -0.268 nan 8.380 nan 0.000 0.517 76 V N 0.442 120.410 119.914 0.090 0.000 5.453 76 V HA 0.127 4.246 4.120 -0.001 0.000 0.762 76 V C -0.116 176.003 176.094 0.042 0.000 2.341 76 V CA 0.115 62.484 62.300 0.114 0.000 3.528 76 V CB -0.028 31.825 31.823 0.051 0.000 0.928 76 V HN 0.627 nan 8.190 nan 0.000 0.519 77 I N -0.402 120.188 120.570 0.033 0.000 4.050 77 I HA 0.170 4.339 4.170 -0.001 0.000 0.327 77 I C 0.734 176.846 176.117 -0.009 0.000 1.473 77 I CA 0.407 61.694 61.300 -0.021 0.000 1.124 77 I CB 1.000 38.995 38.000 -0.009 0.000 1.129 77 I HN 0.077 nan 8.210 nan 0.000 0.428 78 T N 1.511 116.122 114.554 0.095 0.000 3.341 78 T HA 0.067 4.416 4.350 -0.001 0.000 0.234 78 T C 1.114 175.910 174.700 0.160 0.000 0.890 78 T CA 0.156 62.400 62.100 0.240 0.000 0.952 78 T CB -0.411 68.738 68.868 0.469 0.000 1.146 78 T HN 0.338 nan 8.240 nan 0.000 0.591 79 E N 1.766 121.831 120.200 -0.226 0.000 2.501 79 E HA 0.096 4.445 4.350 -0.001 0.000 0.201 79 E C -1.673 174.923 176.600 -0.007 0.000 1.016 79 E CA -1.219 54.956 56.400 -0.375 0.000 0.920 79 E CB 0.200 29.533 29.700 -0.612 0.000 1.023 79 E HN 0.358 nan 8.360 nan 0.000 0.474 80 P HA -0.088 nan 4.420 nan 0.000 0.269 80 P C 0.240 177.688 177.300 0.248 0.000 1.205 80 P CA 0.387 63.567 63.100 0.133 0.000 0.780 80 P CB 0.643 32.370 31.700 0.046 0.000 0.858 81 I N 2.588 123.228 120.570 0.116 0.000 2.725 81 I HA -0.059 4.110 4.170 -0.001 0.000 0.296 81 I C 0.085 176.289 176.117 0.144 0.000 1.155 81 I CA 0.494 61.832 61.300 0.064 0.000 1.450 81 I CB -1.314 36.703 38.000 0.029 0.000 1.478 81 I HN 0.400 nan 8.210 nan 0.000 0.642 82 Y N 6.372 126.607 120.300 -0.107 0.000 2.412 82 Y HA 0.406 4.955 4.550 -0.001 0.000 0.339 82 Y C -2.752 173.086 175.900 -0.104 0.000 1.151 82 Y CA -1.830 56.216 58.100 -0.090 0.000 1.355 82 Y CB 0.644 39.080 38.460 -0.040 0.000 1.120 82 Y HN 0.244 nan 8.280 nan 0.000 0.529 83 P HA 0.189 nan 4.420 nan 0.000 0.227 83 P C -0.301 176.968 177.300 -0.051 0.000 1.801 83 P CA 0.089 63.019 63.100 -0.283 0.000 0.971 83 P CB 0.504 31.889 31.700 -0.526 0.000 1.653 84 E N -0.183 120.016 120.200 -0.002 0.000 2.489 84 E HA 0.020 4.370 4.350 -0.001 0.000 0.193 84 E C 1.394 178.090 176.600 0.160 0.000 1.057 84 E CA 0.208 56.684 56.400 0.127 0.000 0.866 84 E CB 0.321 30.108 29.700 0.144 0.000 0.916 84 E HN 0.206 nan 8.360 nan 0.000 0.500 85 V N 0.311 120.246 119.914 0.036 0.000 2.407 85 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 85 V C 2.324 178.582 176.094 0.274 0.000 1.041 85 V CA 0.885 63.220 62.300 0.059 0.000 1.040 85 V CB -0.410 31.112 31.823 -0.502 0.000 0.671 85 V HN 0.084 nan 8.190 nan 0.000 0.455 86 V N 0.417 120.497 119.914 0.276 0.000 2.214 86 V HA -0.360 3.760 4.120 -0.001 0.000 0.245 86 V C 2.503 178.759 176.094 0.270 0.000 1.047 86 V CA 2.811 65.281 62.300 0.284 0.000 0.998 86 V CB -0.891 31.012 31.823 0.134 0.000 0.633 86 V HN 0.765 nan 8.190 nan 0.000 0.446 87 H N -0.670 118.499 119.070 0.165 0.000 2.330 87 H HA -0.299 4.256 4.556 -0.001 0.000 0.290 87 H C 2.202 177.592 175.328 0.103 0.000 1.111 87 H CA 2.941 59.071 56.048 0.136 0.000 1.226 87 H CB -0.202 29.633 29.762 0.122 0.000 1.355 87 H HN 0.290 nan 8.280 nan 0.000 0.485 88 M N -0.364 119.352 119.600 0.193 0.000 2.065 88 M HA -0.191 4.289 4.480 -0.001 0.000 0.259 88 M C 2.156 178.456 176.300 0.001 0.000 1.069 88 M CA 2.018 57.384 55.300 0.110 0.000 1.110 88 M CB -0.872 31.857 32.600 0.215 0.000 1.328 88 M HN 0.479 nan 8.290 nan 0.000 0.405 89 F N 1.259 121.172 119.950 -0.062 0.000 2.046 89 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 89 F C 2.338 177.874 175.800 -0.440 0.000 1.123 89 F CA 2.585 60.455 58.000 -0.216 0.000 1.199 89 F CB -0.825 38.006 39.000 -0.281 0.000 0.972 89 F HN 0.269 nan 8.300 nan 0.000 0.474 90 A N 0.184 122.806 122.820 -0.331 0.000 1.903 90 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 90 A C 2.158 179.340 177.584 -0.670 0.000 1.191 90 A CA 2.485 54.028 52.037 -0.823 0.000 0.638 90 A CB -1.581 17.271 19.000 -0.246 0.000 0.823 90 A HN 0.340 nan 8.150 nan 0.000 0.451 91 V N 0.575 120.210 119.914 -0.464 0.000 3.141 91 V HA -0.141 3.978 4.120 -0.001 0.000 0.265 91 V C 1.839 177.761 176.094 -0.287 0.000 1.126 91 V CA 1.688 63.788 62.300 -0.335 0.000 1.141 91 V CB -0.869 30.744 31.823 -0.351 0.000 0.743 91 V HN 0.562 nan 8.190 nan 0.000 0.492 92 N N -0.672 117.791 118.700 -0.396 0.000 2.482 92 N HA 0.092 4.831 4.740 -0.001 0.000 0.179 92 N C 1.650 176.899 175.510 -0.435 0.000 1.039 92 N CA 0.762 53.602 53.050 -0.349 0.000 0.884 92 N CB 0.183 38.473 38.487 -0.329 0.000 1.113 92 N HN 0.305 nan 8.380 nan 0.000 0.440 93 M N 0.122 119.286 119.600 -0.727 0.000 2.429 93 M HA 0.177 4.657 4.480 -0.001 0.000 0.265 93 M C 0.581 176.767 176.300 -0.189 0.000 1.120 93 M CA 0.443 55.356 55.300 -0.643 0.000 1.173 93 M CB -1.033 30.834 32.600 -1.222 0.000 1.343 93 M HN -0.053 nan 8.290 nan 0.000 0.464 94 F N 3.482 123.245 119.950 -0.312 0.000 2.677 94 F HA 0.110 4.637 4.527 -0.000 0.000 0.358 94 F C 0.394 176.119 175.800 -0.124 0.000 1.266 94 F CA -0.912 56.981 58.000 -0.178 0.000 1.262 94 F CB -0.559 38.361 39.000 -0.133 0.000 1.684 94 F HN 0.105 nan 8.300 nan 0.000 0.671 95 R N -0.702 119.840 120.500 0.069 0.000 2.856 95 R HA 0.519 4.858 4.340 -0.001 0.000 0.258 95 R C -0.619 175.688 176.300 0.013 0.000 1.066 95 R CA -1.241 54.870 56.100 0.018 0.000 1.045 95 R CB -0.379 29.912 30.300 -0.016 0.000 1.178 95 R HN -0.075 nan 8.270 nan 0.000 0.499 96 T N 1.816 116.370 114.554 -0.000 0.000 2.762 96 T HA 0.331 4.680 4.350 -0.001 0.000 0.303 96 T C 0.305 174.997 174.700 -0.013 0.000 0.977 96 T CA -0.707 61.388 62.100 -0.009 0.000 0.961 96 T CB 0.011 68.874 68.868 -0.008 0.000 0.944 96 T HN 0.248 nan 8.240 nan 0.000 0.481 97 L N 5.976 127.188 121.223 -0.018 0.000 2.628 97 L HA 0.073 4.412 4.340 -0.001 0.000 0.292 97 L C -1.010 175.847 176.870 -0.021 0.000 1.250 97 L CA -1.133 53.694 54.840 -0.023 0.000 0.892 97 L CB -0.230 41.808 42.059 -0.035 0.000 1.138 97 L HN 0.417 nan 8.230 nan 0.000 0.502 98 P HA 0.217 nan 4.420 nan 0.000 0.274 98 P C -2.499 174.792 177.300 -0.016 0.000 1.256 98 P CA -1.184 61.906 63.100 -0.018 0.000 0.795 98 P CB -0.374 31.314 31.700 -0.021 0.000 1.038 99 P HA 0.028 nan 4.420 nan 0.000 0.268 99 P C 0.219 177.509 177.300 -0.017 0.000 1.204 99 P CA 0.045 63.138 63.100 -0.012 0.000 0.768 99 P CB 0.189 31.881 31.700 -0.014 0.000 0.842 100 S N 1.387 117.079 115.700 -0.013 0.000 2.566 100 S HA 0.046 4.515 4.470 -0.001 0.000 0.280 100 S C 1.014 175.588 174.600 -0.044 0.000 1.343 100 S CA 0.028 58.216 58.200 -0.020 0.000 1.036 100 S CB -0.042 63.153 63.200 -0.009 0.000 0.866 100 S HN 0.537 nan 8.310 nan 0.000 0.526 101 S N 0.489 116.160 115.700 -0.049 0.000 2.572 101 S HA 0.258 4.727 4.470 -0.001 0.000 0.228 101 S C 0.067 174.617 174.600 -0.085 0.000 0.963 101 S CA -0.756 57.409 58.200 -0.057 0.000 0.939 101 S CB -0.516 62.658 63.200 -0.043 0.000 0.804 101 S HN 0.648 nan 8.310 nan 0.000 0.480 102 N N 3.351 121.984 118.700 -0.112 0.000 2.384 102 N HA 0.493 5.233 4.740 -0.001 0.000 0.301 102 N C -2.664 172.672 175.510 -0.290 0.000 1.133 102 N CA -1.363 51.580 53.050 -0.177 0.000 0.853 102 N CB 1.281 39.682 38.487 -0.143 0.000 1.241 102 N HN 0.193 nan 8.380 nan 0.000 0.502 103 P HA -0.057 nan 4.420 nan 0.000 0.269 103 P C 0.891 177.845 177.300 -0.576 0.000 1.211 103 P CA 0.070 62.703 63.100 -0.778 0.000 0.781 103 P CB 0.382 30.870 31.700 -2.020 0.000 0.877 104 T N -0.233 114.085 114.554 -0.393 0.000 2.486 104 T HA 0.042 4.392 4.350 -0.001 0.000 0.257 104 T C 1.102 175.723 174.700 -0.131 0.000 1.175 104 T CA 1.252 63.246 62.100 -0.176 0.000 1.207 104 T CB -1.282 67.568 68.868 -0.030 0.000 0.864 104 T HN 0.911 nan 8.240 nan 0.000 0.405 105 G N -1.203 107.628 108.800 0.053 0.000 2.351 105 G HA2 0.537 4.497 3.960 -0.001 0.000 0.279 105 G HA3 0.537 4.497 3.960 -0.001 0.000 0.279 105 G C 0.488 175.530 174.900 0.237 0.000 1.297 105 G CA 0.588 45.774 45.100 0.143 0.000 0.886 105 G HN 1.359 nan 8.290 nan 0.000 0.493 106 A N -0.882 122.023 122.820 0.140 0.000 1.467 106 A HA -0.310 4.010 4.320 -0.001 0.000 0.224 106 A C 1.746 179.359 177.584 0.049 0.000 0.387 106 A CA 3.104 55.192 52.037 0.084 0.000 1.098 106 A CB -2.097 16.942 19.000 0.064 0.000 1.464 106 A HN 1.992 nan 8.150 nan 0.000 0.719 107 E N -1.021 119.201 120.200 0.037 0.000 2.479 107 E HA 0.435 4.784 4.350 -0.001 0.000 0.193 107 E C 0.227 176.596 176.600 -0.385 0.000 1.049 107 E CA 0.126 56.405 56.400 -0.201 0.000 0.870 107 E CB 0.008 29.509 29.700 -0.332 0.000 0.944 107 E HN 0.672 nan 8.360 nan 0.000 0.492 108 F N 0.852 120.795 119.950 -0.011 0.000 2.613 108 F HA 0.450 4.976 4.527 -0.001 0.000 0.342 108 F C -0.033 175.769 175.800 0.003 0.000 1.066 108 F CA -1.350 56.645 58.000 -0.007 0.000 1.002 108 F CB 1.323 40.316 39.000 -0.012 0.000 1.319 108 F HN -0.242 nan 8.300 nan 0.000 0.495 109 D N 1.397 121.936 120.400 0.231 0.000 2.620 109 D HA 0.283 4.922 4.640 -0.001 0.000 0.252 109 D C -2.007 174.373 176.300 0.134 0.000 1.207 109 D CA -2.354 51.731 54.000 0.143 0.000 0.884 109 D CB 2.314 43.169 40.800 0.092 0.000 1.262 109 D HN 0.087 nan 8.370 nan 0.000 0.552 110 P HA -0.143 nan 4.420 nan 0.000 0.219 110 P C 0.941 178.297 177.300 0.093 0.000 1.146 110 P CA 0.707 63.874 63.100 0.111 0.000 0.808 110 P CB 0.640 32.435 31.700 0.157 0.000 0.779 111 E N 0.416 120.668 120.200 0.087 0.000 2.267 111 E HA -0.156 4.194 4.350 -0.001 0.000 0.197 111 E C 0.963 177.599 176.600 0.061 0.000 0.998 111 E CA 0.974 57.414 56.400 0.067 0.000 0.830 111 E CB -0.088 29.645 29.700 0.056 0.000 0.751 111 E HN 0.570 nan 8.360 nan 0.000 0.491 112 E N 1.010 121.253 120.200 0.072 0.000 2.496 112 E HA 0.069 4.418 4.350 -0.001 0.000 0.202 112 E C -0.531 176.110 176.600 0.067 0.000 1.021 112 E CA -0.269 56.172 56.400 0.068 0.000 1.015 112 E CB 0.441 30.188 29.700 0.079 0.000 1.102 112 E HN 0.038 nan 8.360 nan 0.000 0.452 113 D N 1.942 122.375 120.400 0.054 0.000 2.345 113 D HA 0.045 4.684 4.640 -0.001 0.000 0.247 113 D C -0.100 176.212 176.300 0.019 0.000 1.108 113 D CA 0.097 54.114 54.000 0.029 0.000 0.894 113 D CB 0.919 41.732 40.800 0.023 0.000 1.203 113 D HN 0.042 nan 8.370 nan 0.000 0.430 114 E N 2.461 122.664 120.200 0.005 0.000 2.217 114 E HA 0.110 4.459 4.350 -0.001 0.000 0.279 114 E C -1.978 174.616 176.600 -0.009 0.000 1.068 114 E CA -1.578 54.823 56.400 0.001 0.000 0.882 114 E CB 0.586 30.284 29.700 -0.002 0.000 1.039 114 E HN 0.167 nan 8.360 nan 0.000 0.418 115 P HA -0.056 nan 4.420 nan 0.000 0.260 115 P C -0.905 176.374 177.300 -0.035 0.000 1.185 115 P CA 0.140 63.226 63.100 -0.023 0.000 0.763 115 P CB 0.665 32.352 31.700 -0.022 0.000 0.776 116 T N 5.155 119.681 114.554 -0.047 0.000 2.770 116 T HA 0.379 4.729 4.350 -0.001 0.000 0.297 116 T C 0.442 175.091 174.700 -0.085 0.000 0.997 116 T CA -0.448 61.620 62.100 -0.054 0.000 0.949 116 T CB 0.265 69.105 68.868 -0.047 0.000 0.941 116 T HN 0.213 nan 8.240 nan 0.000 0.457 117 L N 2.618 123.788 121.223 -0.089 0.000 2.350 117 L HA 0.451 4.790 4.340 -0.001 0.000 0.275 117 L C 0.745 177.549 176.870 -0.110 0.000 1.099 117 L CA -0.873 53.886 54.840 -0.136 0.000 0.808 117 L CB 0.651 42.641 42.059 -0.115 0.000 1.149 117 L HN 0.495 nan 8.230 nan 0.000 0.442 118 E N 2.309 122.418 120.200 -0.152 0.000 2.217 118 E HA 0.316 4.666 4.350 -0.001 0.000 0.279 118 E C -0.289 176.315 176.600 0.007 0.000 1.068 118 E CA -0.234 56.125 56.400 -0.069 0.000 0.882 118 E CB 1.019 30.682 29.700 -0.062 0.000 1.039 118 E HN 0.556 nan 8.360 nan 0.000 0.418 119 A N 4.080 126.905 122.820 0.009 0.000 2.445 119 A HA 0.466 4.785 4.320 -0.001 0.000 0.242 119 A C 0.902 178.513 177.584 0.045 0.000 1.075 119 A CA 0.394 52.449 52.037 0.029 0.000 0.777 119 A CB -0.174 18.827 19.000 0.002 0.000 1.013 119 A HN 1.554 nan 8.150 nan 0.000 0.493 120 A N 0.074 122.929 122.820 0.057 0.000 3.157 120 A HA -0.167 4.152 4.320 -0.001 0.000 0.237 120 A C 1.009 178.679 177.584 0.143 0.000 1.330 120 A CA 1.066 53.108 52.037 0.010 0.000 0.992 120 A CB -2.611 16.337 19.000 -0.086 0.000 1.131 120 A HN 1.740 nan 8.150 nan 0.000 0.781 121 W N 1.202 122.485 121.300 -0.028 0.000 2.358 121 W HA -0.145 4.514 4.660 -0.001 0.000 0.303 121 W C -0.410 176.117 176.519 0.014 0.000 1.208 121 W CA 2.070 59.406 57.345 -0.014 0.000 1.274 121 W CB -0.641 28.813 29.460 -0.010 0.000 1.138 121 W HN 0.478 nan 8.180 nan 0.000 0.515 122 P HA -0.292 nan 4.420 nan 0.000 0.216 122 P C 0.850 178.093 177.300 -0.095 0.000 1.167 122 P CA 2.496 65.546 63.100 -0.083 0.000 0.933 122 P CB -0.718 31.039 31.700 0.094 0.000 0.793 123 H N -0.416 118.557 119.070 -0.163 0.000 2.289 123 H HA -0.081 4.475 4.556 -0.001 0.000 0.296 123 H C 2.303 177.484 175.328 -0.246 0.000 1.091 123 H CA 1.227 57.177 56.048 -0.164 0.000 1.274 123 H CB -1.479 28.216 29.762 -0.112 0.000 1.364 123 H HN 0.066 nan 8.280 nan 0.000 0.490 124 L N 0.043 121.195 121.223 -0.119 0.000 1.955 124 L HA -0.303 4.036 4.340 -0.001 0.000 0.213 124 L C 2.683 179.198 176.870 -0.592 0.000 1.072 124 L CA 1.926 56.591 54.840 -0.293 0.000 0.755 124 L CB -0.759 41.295 42.059 -0.008 0.000 0.888 124 L HN 0.326 nan 8.230 nan 0.000 0.432 125 Q N 0.339 119.410 119.800 -1.216 0.000 2.103 125 Q HA -0.282 4.057 4.340 -0.001 0.000 0.213 125 Q C 2.262 177.925 176.000 -0.563 0.000 1.008 125 Q CA 2.321 57.263 55.803 -1.435 0.000 0.879 125 Q CB -0.282 27.556 28.738 -1.500 0.000 0.946 125 Q HN 0.502 nan 8.270 nan 0.000 0.413 126 L N -0.302 120.712 121.223 -0.348 0.000 2.017 126 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 126 L C 2.510 179.412 176.870 0.053 0.000 1.073 126 L CA 1.038 55.815 54.840 -0.106 0.000 0.745 126 L CB -0.607 41.375 42.059 -0.128 0.000 0.894 126 L HN 0.186 nan 8.230 nan 0.000 0.432 127 V N -0.930 118.973 119.914 -0.018 0.000 2.324 127 V HA -0.347 3.772 4.120 -0.001 0.000 0.250 127 V C 2.178 178.459 176.094 0.311 0.000 1.060 127 V CA 1.942 64.323 62.300 0.134 0.000 1.042 127 V CB -0.831 30.937 31.823 -0.091 0.000 0.650 127 V HN 0.313 nan 8.190 nan 0.000 0.450 128 Y N 0.348 120.757 120.300 0.183 0.000 2.084 128 Y HA -0.256 4.293 4.550 -0.001 0.000 0.279 128 Y C 2.785 178.964 175.900 0.465 0.000 1.119 128 Y CA 1.857 60.170 58.100 0.355 0.000 1.101 128 Y CB -0.310 38.188 38.460 0.065 0.000 0.989 128 Y HN 0.150 nan 8.280 nan 0.000 0.484 129 E N -0.056 120.513 120.200 0.614 0.000 2.136 129 E HA -0.320 4.029 4.350 -0.001 0.000 0.208 129 E C 1.876 178.716 176.600 0.399 0.000 1.035 129 E CA 1.978 58.709 56.400 0.551 0.000 0.838 129 E CB -0.408 29.526 29.700 0.389 0.000 0.748 129 E HN 0.392 nan 8.360 nan 0.000 0.459 130 F N 0.382 120.471 119.950 0.232 0.000 2.010 130 F HA -0.227 4.299 4.527 -0.001 0.000 0.296 130 F C 1.960 177.904 175.800 0.240 0.000 1.146 130 F CA 1.844 59.950 58.000 0.177 0.000 1.181 130 F CB -1.237 37.846 39.000 0.137 0.000 0.965 130 F HN 0.134 nan 8.300 nan 0.000 0.480 131 F N 0.747 120.564 119.950 -0.222 0.000 2.111 131 F HA -0.303 4.224 4.527 -0.001 0.000 0.300 131 F C 2.211 177.940 175.800 -0.119 0.000 1.088 131 F CA 1.957 59.791 58.000 -0.277 0.000 1.243 131 F CB -0.747 38.211 39.000 -0.070 0.000 0.996 131 F HN 0.158 nan 8.300 nan 0.000 0.483 132 L N 0.069 121.362 121.223 0.118 0.000 1.943 132 L HA -0.289 4.050 4.340 -0.001 0.000 0.215 132 L C 2.700 179.482 176.870 -0.147 0.000 1.074 132 L CA 1.944 56.798 54.840 0.023 0.000 0.759 132 L CB -0.535 41.612 42.059 0.148 0.000 0.888 132 L HN 0.035 nan 8.230 nan 0.000 0.433 133 R N -0.854 119.602 120.500 -0.073 0.000 2.211 133 R HA -0.224 4.115 4.340 -0.001 0.000 0.240 133 R C 2.042 178.224 176.300 -0.197 0.000 1.144 133 R CA 1.461 57.495 56.100 -0.110 0.000 0.992 133 R CB -0.653 29.630 30.300 -0.029 0.000 0.869 133 R HN 0.429 nan 8.270 nan 0.000 0.462 134 F N 0.969 120.599 119.950 -0.533 0.000 1.990 134 F HA -0.262 4.265 4.527 -0.001 0.000 0.297 134 F C 1.567 177.014 175.800 -0.589 0.000 1.199 134 F CA 0.992 58.570 58.000 -0.703 0.000 1.184 134 F CB -0.060 38.321 39.000 -1.031 0.000 0.956 134 F HN -0.020 nan 8.300 nan 0.000 0.503 135 L N 1.764 122.381 121.223 -1.010 0.000 2.660 135 L HA 0.003 4.343 4.340 -0.001 0.000 0.238 135 L C 0.844 177.467 176.870 -0.411 0.000 1.161 135 L CA 1.047 55.386 54.840 -0.835 0.000 0.937 135 L CB -1.697 39.752 42.059 -1.018 0.000 1.122 135 L HN 0.526 nan 8.230 nan 0.000 0.435 136 E N -2.098 117.912 120.200 -0.317 0.000 2.609 136 E HA 0.218 4.568 4.350 -0.001 0.000 0.208 136 E C -0.265 176.237 176.600 -0.164 0.000 1.013 136 E CA -0.265 56.012 56.400 -0.205 0.000 1.093 136 E CB 0.384 29.983 29.700 -0.169 0.000 1.129 136 E HN 0.089 nan 8.360 nan 0.000 0.450 137 S N 2.149 117.747 115.700 -0.170 0.000 2.542 137 S HA 0.479 4.949 4.470 -0.001 0.000 0.293 137 S C -2.467 172.163 174.600 0.050 0.000 1.089 137 S CA -1.361 56.770 58.200 -0.115 0.000 0.961 137 S CB 1.587 64.610 63.200 -0.296 0.000 1.062 137 S HN 0.237 nan 8.310 nan 0.000 0.483 138 P HA 0.130 nan 4.420 nan 0.000 0.271 138 P C 0.064 177.514 177.300 0.250 0.000 1.233 138 P CA 0.337 63.504 63.100 0.111 0.000 0.789 138 P CB 0.401 32.135 31.700 0.056 0.000 0.951 139 D N -1.588 118.874 120.400 0.104 0.000 2.429 139 D HA -0.196 4.443 4.640 -0.001 0.000 0.162 139 D C -0.318 175.917 176.300 -0.108 0.000 1.615 139 D CA 1.356 55.349 54.000 -0.010 0.000 1.630 139 D CB -1.299 39.475 40.800 -0.043 0.000 1.347 139 D HN 0.313 nan 8.370 nan 0.000 0.454 140 F N 3.256 123.188 119.950 -0.031 0.000 2.566 140 F HA 0.255 4.781 4.527 -0.001 0.000 0.349 140 F C 1.475 177.215 175.800 -0.099 0.000 1.245 140 F CA 0.093 58.075 58.000 -0.031 0.000 1.169 140 F CB 0.079 39.083 39.000 0.006 0.000 1.470 140 F HN -0.100 nan 8.300 nan 0.000 0.634 141 Q N 4.711 124.492 119.800 -0.031 0.000 2.722 141 Q HA 0.018 4.358 4.340 -0.001 0.000 0.214 141 Q C -1.287 174.637 176.000 -0.126 0.000 1.109 141 Q CA -1.169 54.585 55.803 -0.083 0.000 1.066 141 Q CB 0.137 28.824 28.738 -0.085 0.000 1.290 141 Q HN 0.252 nan 8.270 nan 0.000 0.620 142 P HA -0.013 nan 4.420 nan 0.000 0.218 142 P C 0.146 177.384 177.300 -0.104 0.000 1.147 142 P CA 0.808 63.723 63.100 -0.309 0.000 0.863 142 P CB 0.244 31.653 31.700 -0.484 0.000 0.812 143 N N 0.430 119.091 118.700 -0.064 0.000 2.651 143 N HA -0.053 4.686 4.740 -0.001 0.000 0.193 143 N C 1.800 177.351 175.510 0.068 0.000 1.149 143 N CA 0.718 53.778 53.050 0.016 0.000 0.933 143 N CB -0.320 38.166 38.487 -0.001 0.000 0.974 143 N HN 0.332 nan 8.380 nan 0.000 0.448 144 I N 0.869 121.466 120.570 0.046 0.000 2.185 144 I HA -0.139 4.030 4.170 -0.001 0.000 0.235 144 I C 2.401 178.605 176.117 0.146 0.000 1.069 144 I CA 0.833 62.160 61.300 0.045 0.000 1.354 144 I CB -0.464 37.532 38.000 -0.007 0.000 1.093 144 I HN 0.010 nan 8.210 nan 0.000 0.411 145 A N 0.769 123.684 122.820 0.159 0.000 1.972 145 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 145 A C 2.309 180.089 177.584 0.327 0.000 1.169 145 A CA 1.744 53.927 52.037 0.243 0.000 0.635 145 A CB -0.682 18.446 19.000 0.215 0.000 0.810 145 A HN 0.418 nan 8.150 nan 0.000 0.446 146 K N -0.109 120.516 120.400 0.376 0.000 2.318 146 K HA -0.234 4.086 4.320 -0.001 0.000 0.204 146 K C 1.247 177.954 176.600 0.178 0.000 1.044 146 K CA 2.011 58.489 56.287 0.318 0.000 0.932 146 K CB -0.130 32.500 32.500 0.217 0.000 0.734 146 K HN 0.512 nan 8.250 nan 0.000 0.473 147 K N -1.393 119.128 120.400 0.202 0.000 2.402 147 K HA 0.053 4.372 4.320 -0.001 0.000 0.204 147 K C 0.105 176.604 176.600 -0.169 0.000 1.056 147 K CA -0.005 56.288 56.287 0.009 0.000 1.069 147 K CB 0.638 33.105 32.500 -0.056 0.000 0.888 147 K HN 0.131 nan 8.250 nan 0.000 0.546 148 Y N -0.107 120.207 120.300 0.023 0.000 2.588 148 Y HA 0.366 4.916 4.550 -0.001 0.000 0.247 148 Y C 0.266 176.128 175.900 -0.063 0.000 1.157 148 Y CA -0.340 57.767 58.100 0.010 0.000 1.215 148 Y CB 0.899 39.376 38.460 0.028 0.000 1.245 148 Y HN -0.150 nan 8.280 nan 0.000 0.534 149 I N 0.980 121.565 120.570 0.024 0.000 2.714 149 I HA 0.167 4.336 4.170 -0.001 0.000 0.276 149 I C -0.921 175.165 176.117 -0.052 0.000 1.196 149 I CA -0.345 60.864 61.300 -0.151 0.000 1.068 149 I CB 0.848 38.634 38.000 -0.357 0.000 1.291 149 I HN 0.010 nan 8.210 nan 0.000 0.530 150 D N 1.901 122.333 120.400 0.053 0.000 2.437 150 D HA 0.226 4.865 4.640 -0.001 0.000 0.259 150 D C 1.217 177.522 176.300 0.009 0.000 1.118 150 D CA -0.172 53.831 54.000 0.005 0.000 1.017 150 D CB 1.248 42.040 40.800 -0.013 0.000 1.120 150 D HN 0.333 nan 8.370 nan 0.000 0.541 151 Q N 0.134 119.826 119.800 -0.180 0.000 2.118 151 Q HA -0.300 4.040 4.340 -0.001 0.000 0.211 151 Q C 1.713 177.645 176.000 -0.113 0.000 0.998 151 Q CA 1.659 57.202 55.803 -0.434 0.000 0.872 151 Q CB -0.179 27.898 28.738 -1.100 0.000 0.925 151 Q HN 0.436 nan 8.270 nan 0.000 0.414 152 K N 0.168 120.538 120.400 -0.050 0.000 2.074 152 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 152 K C 1.895 178.544 176.600 0.082 0.000 1.048 152 K CA 1.454 57.763 56.287 0.037 0.000 0.926 152 K CB -0.230 32.305 32.500 0.057 0.000 0.713 152 K HN 0.124 nan 8.250 nan 0.000 0.444 153 F N 1.309 121.300 119.950 0.068 0.000 2.046 153 F HA -0.250 4.277 4.527 -0.001 0.000 0.297 153 F C 1.902 177.779 175.800 0.129 0.000 1.123 153 F CA 1.709 59.826 58.000 0.195 0.000 1.199 153 F CB -0.634 38.495 39.000 0.216 0.000 0.972 153 F HN -0.177 nan 8.300 nan 0.000 0.474 154 V N 0.863 120.871 119.914 0.157 0.000 2.250 154 V HA -0.348 3.771 4.120 -0.001 0.000 0.250 154 V C 2.403 178.498 176.094 0.002 0.000 1.060 154 V CA 1.983 64.347 62.300 0.107 0.000 1.030 154 V CB -1.371 30.605 31.823 0.255 0.000 0.643 154 V HN 0.496 nan 8.190 nan 0.000 0.445 155 L N 0.441 121.712 121.223 0.080 0.000 1.990 155 L HA -0.255 4.084 4.340 -0.001 0.000 0.213 155 L C 2.590 179.338 176.870 -0.204 0.000 1.072 155 L CA 2.102 56.946 54.840 0.006 0.000 0.755 155 L CB -0.951 41.175 42.059 0.111 0.000 0.889 155 L HN 0.432 nan 8.230 nan 0.000 0.432 156 Q N -1.161 118.370 119.800 -0.448 0.000 2.226 156 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 156 Q C 2.185 177.718 176.000 -0.778 0.000 0.975 156 Q CA 1.415 56.722 55.803 -0.826 0.000 0.866 156 Q CB -0.354 27.381 28.738 -1.672 0.000 0.915 156 Q HN 0.476 nan 8.270 nan 0.000 0.440 157 L N 0.698 121.583 121.223 -0.562 0.000 2.027 157 L HA -0.140 4.199 4.340 -0.001 0.000 0.206 157 L C 1.968 178.898 176.870 0.101 0.000 1.074 157 L CA 1.476 56.254 54.840 -0.104 0.000 0.745 157 L CB -0.423 41.599 42.059 -0.062 0.000 0.898 157 L HN 0.175 nan 8.230 nan 0.000 0.433 158 L N -0.561 120.706 121.223 0.074 0.000 1.990 158 L HA -0.287 4.053 4.340 -0.001 0.000 0.213 158 L C 2.561 179.554 176.870 0.204 0.000 1.072 158 L CA 1.793 56.732 54.840 0.166 0.000 0.755 158 L CB -0.641 41.370 42.059 -0.079 0.000 0.889 158 L HN 0.360 nan 8.230 nan 0.000 0.432 159 E N -0.012 120.206 120.200 0.030 0.000 2.114 159 E HA -0.285 4.064 4.350 -0.001 0.000 0.199 159 E C 2.264 178.901 176.600 0.061 0.000 1.008 159 E CA 1.336 57.746 56.400 0.017 0.000 0.810 159 E CB -0.279 29.382 29.700 -0.065 0.000 0.739 159 E HN 0.462 nan 8.360 nan 0.000 0.456 160 L N 0.013 121.279 121.223 0.072 0.000 2.263 160 L HA -0.169 4.170 4.340 -0.001 0.000 0.216 160 L C 1.171 178.062 176.870 0.034 0.000 1.111 160 L CA 0.398 55.272 54.840 0.057 0.000 0.773 160 L CB -0.271 41.847 42.059 0.098 0.000 0.906 160 L HN 0.089 nan 8.230 nan 0.000 0.439 161 F N 0.222 120.171 119.950 -0.002 0.000 2.532 161 F HA -0.134 4.392 4.527 -0.001 0.000 0.376 161 F C 0.985 176.743 175.800 -0.070 0.000 1.162 161 F CA 0.801 58.807 58.000 0.009 0.000 1.382 161 F CB -0.524 38.511 39.000 0.059 0.000 1.670 161 F HN 0.048 nan 8.300 nan 0.000 0.638 162 D N -2.393 117.986 120.400 -0.035 0.000 2.516 162 D HA 0.106 4.745 4.640 -0.001 0.000 0.241 162 D C 1.374 177.596 176.300 -0.130 0.000 1.246 162 D CA 0.340 54.241 54.000 -0.165 0.000 0.808 162 D CB 0.664 41.304 40.800 -0.266 0.000 1.147 162 D HN 0.140 nan 8.370 nan 0.000 0.527 163 S N -1.185 114.458 115.700 -0.095 0.000 2.501 163 S HA 0.009 4.478 4.470 -0.001 0.000 0.250 163 S C -0.393 174.145 174.600 -0.102 0.000 0.959 163 S CA -0.306 57.844 58.200 -0.084 0.000 1.250 163 S CB -0.018 63.141 63.200 -0.067 0.000 0.933 163 S HN -0.013 nan 8.310 nan 0.000 0.420 164 E N 3.376 123.489 120.200 -0.145 0.000 2.328 164 E HA 0.137 4.487 4.350 -0.001 0.000 0.265 164 E C -0.496 175.967 176.600 -0.228 0.000 1.057 164 E CA 0.174 56.439 56.400 -0.225 0.000 0.916 164 E CB 0.253 29.744 29.700 -0.348 0.000 0.993 164 E HN 0.355 nan 8.360 nan 0.000 0.446 165 D N 5.185 125.471 120.400 -0.189 0.000 2.622 165 D HA -0.163 4.477 4.640 -0.001 0.000 0.222 165 D C -1.480 174.730 176.300 -0.151 0.000 1.226 165 D CA -0.662 53.255 54.000 -0.139 0.000 0.874 165 D CB 0.326 41.052 40.800 -0.124 0.000 1.236 165 D HN 0.305 nan 8.370 nan 0.000 0.531 166 P HA -0.336 nan 4.420 nan 0.000 0.232 166 P C 1.119 178.390 177.300 -0.049 0.000 1.135 166 P CA 2.619 65.694 63.100 -0.042 0.000 0.969 166 P CB 0.027 31.725 31.700 -0.003 0.000 0.777 167 R N -0.860 119.587 120.500 -0.087 0.000 2.259 167 R HA -0.291 4.048 4.340 -0.001 0.000 0.247 167 R C 2.360 178.568 176.300 -0.152 0.000 1.114 167 R CA 2.578 58.610 56.100 -0.114 0.000 0.926 167 R CB -1.200 28.751 30.300 -0.582 0.000 0.937 167 R HN 0.423 nan 8.270 nan 0.000 0.434 168 E N -0.087 119.822 120.200 -0.485 0.000 2.086 168 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 168 E C 2.104 178.581 176.600 -0.206 0.000 0.975 168 E CA 0.451 56.666 56.400 -0.309 0.000 0.813 168 E CB 0.136 29.665 29.700 -0.285 0.000 0.768 168 E HN 0.245 nan 8.360 nan 0.000 0.457 169 R N 0.681 121.066 120.500 -0.192 0.000 2.080 169 R HA -0.162 4.177 4.340 -0.001 0.000 0.236 169 R C 2.131 178.322 176.300 -0.182 0.000 1.137 169 R CA 1.821 57.783 56.100 -0.229 0.000 0.943 169 R CB -0.515 29.715 30.300 -0.116 0.000 0.846 169 R HN 0.227 nan 8.270 nan 0.000 0.431 170 D N -0.132 120.241 120.400 -0.046 0.000 2.160 170 D HA -0.212 4.428 4.640 -0.001 0.000 0.189 170 D C 1.642 177.917 176.300 -0.042 0.000 1.003 170 D CA 1.626 55.621 54.000 -0.009 0.000 0.846 170 D CB -0.141 40.685 40.800 0.043 0.000 0.949 170 D HN 0.046 nan 8.370 nan 0.000 0.446 171 F N 0.104 119.937 119.950 -0.195 0.000 2.120 171 F HA -0.139 4.388 4.527 -0.001 0.000 0.300 171 F C 2.269 177.906 175.800 -0.272 0.000 1.095 171 F CA 0.798 58.646 58.000 -0.254 0.000 1.249 171 F CB -0.591 38.084 39.000 -0.542 0.000 0.995 171 F HN 0.039 nan 8.300 nan 0.000 0.480 172 L N -0.089 120.987 121.223 -0.244 0.000 1.989 172 L HA -0.282 4.057 4.340 -0.001 0.000 0.211 172 L C 2.536 179.323 176.870 -0.138 0.000 1.071 172 L CA 1.839 56.480 54.840 -0.332 0.000 0.749 172 L CB -0.850 40.653 42.059 -0.927 0.000 0.890 172 L HN 0.078 nan 8.230 nan 0.000 0.431 173 K N -0.221 120.105 120.400 -0.124 0.000 2.015 173 K HA -0.260 4.060 4.320 -0.001 0.000 0.220 173 K C 2.021 178.724 176.600 0.171 0.000 1.055 173 K CA 2.526 58.910 56.287 0.162 0.000 0.951 173 K CB -0.347 32.210 32.500 0.095 0.000 0.725 173 K HN 0.229 nan 8.250 nan 0.000 0.449 174 T N 0.502 115.104 114.554 0.079 0.000 2.674 174 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 174 T C 1.876 176.667 174.700 0.152 0.000 1.039 174 T CA 1.999 64.157 62.100 0.097 0.000 1.150 174 T CB -0.593 68.252 68.868 -0.039 0.000 0.864 174 T HN 0.450 nan 8.240 nan 0.000 0.427 175 T N 2.709 117.356 114.554 0.154 0.000 2.635 175 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 175 T C 1.893 176.760 174.700 0.278 0.000 1.040 175 T CA 1.305 63.547 62.100 0.237 0.000 1.156 175 T CB -0.635 68.424 68.868 0.318 0.000 0.863 175 T HN 0.122 nan 8.240 nan 0.000 0.430 176 L N 0.649 122.058 121.223 0.309 0.000 1.989 176 L HA -0.106 4.234 4.340 -0.001 0.000 0.211 176 L C 2.269 179.350 176.870 0.351 0.000 1.071 176 L CA 2.121 57.163 54.840 0.337 0.000 0.749 176 L CB -1.037 41.254 42.059 0.387 0.000 0.890 176 L HN 0.468 nan 8.230 nan 0.000 0.431 177 H N -0.520 118.667 119.070 0.195 0.000 2.267 177 H HA -0.285 4.270 4.556 -0.001 0.000 0.291 177 H C 2.418 177.875 175.328 0.215 0.000 1.094 177 H CA 2.171 58.326 56.048 0.179 0.000 1.227 177 H CB 0.085 29.914 29.762 0.112 0.000 1.351 177 H HN 0.298 nan 8.280 nan 0.000 0.483 178 R N 0.015 120.610 120.500 0.160 0.000 2.081 178 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 178 R C 2.657 179.070 176.300 0.188 0.000 1.131 178 R CA 1.546 57.669 56.100 0.039 0.000 0.960 178 R CB -0.101 30.177 30.300 -0.035 0.000 0.856 178 R HN 0.461 nan 8.270 nan 0.000 0.436 179 I N -0.431 120.303 120.570 0.274 0.000 2.361 179 I HA -0.304 3.866 4.170 -0.001 0.000 0.251 179 I C 2.158 178.523 176.117 0.414 0.000 1.133 179 I CA 1.181 62.692 61.300 0.352 0.000 1.413 179 I CB -0.340 37.811 38.000 0.252 0.000 1.073 179 I HN 0.180 nan 8.210 nan 0.000 0.424 180 Y N 1.881 122.332 120.300 0.251 0.000 2.220 180 Y HA -0.075 4.474 4.550 -0.001 0.000 0.291 180 Y C 2.434 178.466 175.900 0.221 0.000 1.129 180 Y CA 1.448 59.686 58.100 0.229 0.000 1.161 180 Y CB -0.698 37.883 38.460 0.202 0.000 0.997 180 Y HN 0.050 nan 8.280 nan 0.000 0.522 181 G N -0.282 108.604 108.800 0.143 0.000 2.534 181 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.217 181 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.217 181 G C 1.453 176.312 174.900 -0.069 0.000 1.128 181 G CA 0.467 45.560 45.100 -0.012 0.000 0.784 181 G HN 0.385 nan 8.290 nan 0.000 0.542 182 K N -0.599 119.799 120.400 -0.003 0.000 2.355 182 K HA 0.216 4.536 4.320 -0.001 0.000 0.198 182 K C -0.725 175.588 176.600 -0.479 0.000 1.039 182 K CA -0.090 56.054 56.287 -0.238 0.000 1.075 182 K CB 0.695 32.989 32.500 -0.343 0.000 0.870 182 K HN 0.281 nan 8.250 nan 0.000 0.540 183 F N 1.242 121.141 119.950 -0.086 0.000 2.676 183 F HA 0.280 4.807 4.527 -0.001 0.000 0.371 183 F C 1.022 176.770 175.800 -0.086 0.000 1.141 183 F CA -0.824 57.140 58.000 -0.059 0.000 1.133 183 F CB 0.589 39.583 39.000 -0.010 0.000 1.376 183 F HN -0.241 nan 8.300 nan 0.000 0.491 184 L N 1.232 122.467 121.223 0.020 0.000 2.127 184 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 184 L C 2.083 178.981 176.870 0.046 0.000 1.089 184 L CA 1.496 56.329 54.840 -0.012 0.000 0.757 184 L CB -0.543 41.502 42.059 -0.022 0.000 0.899 184 L HN 0.800 nan 8.230 nan 0.000 0.434 185 G N -0.883 107.972 108.800 0.092 0.000 3.374 185 G HA2 0.233 4.192 3.960 -0.001 0.000 0.252 185 G HA3 0.233 4.192 3.960 -0.001 0.000 0.252 185 G C 0.888 175.853 174.900 0.108 0.000 1.326 185 G CA 0.005 45.160 45.100 0.092 0.000 1.133 185 G HN 0.195 nan 8.290 nan 0.000 0.528 186 L N -1.739 119.562 121.223 0.130 0.000 3.122 186 L HA 0.323 4.662 4.340 -0.001 0.000 0.296 186 L C 2.364 179.363 176.870 0.215 0.000 1.040 186 L CA 0.178 55.108 54.840 0.151 0.000 1.164 186 L CB -0.259 41.880 42.059 0.133 0.000 1.990 186 L HN 0.039 nan 8.230 nan 0.000 0.579 187 R N 0.242 120.841 120.500 0.166 0.000 2.165 187 R HA -0.289 4.051 4.340 -0.001 0.000 0.254 187 R C 1.979 178.492 176.300 0.355 0.000 1.153 187 R CA 1.855 58.133 56.100 0.296 0.000 0.971 187 R CB -0.791 29.502 30.300 -0.011 0.000 0.878 187 R HN 0.471 nan 8.270 nan 0.000 0.449 188 A N 0.915 123.859 122.820 0.207 0.000 1.836 188 A HA -0.272 4.047 4.320 -0.001 0.000 0.215 188 A C 1.912 179.594 177.584 0.163 0.000 1.214 188 A CA 1.650 53.776 52.037 0.148 0.000 0.636 188 A CB -1.274 17.798 19.000 0.120 0.000 0.847 188 A HN 0.415 nan 8.150 nan 0.000 0.451 189 Y N 0.203 120.534 120.300 0.051 0.000 1.997 189 Y HA -0.341 4.209 4.550 -0.001 0.000 0.265 189 Y C 2.169 178.076 175.900 0.012 0.000 1.193 189 Y CA 2.357 60.474 58.100 0.027 0.000 1.106 189 Y CB -0.783 37.697 38.460 0.033 0.000 0.940 189 Y HN 0.297 nan 8.280 nan 0.000 0.494 190 I N 0.082 120.772 120.570 0.201 0.000 2.147 190 I HA -0.422 3.747 4.170 -0.001 0.000 0.245 190 I C 2.633 178.664 176.117 -0.143 0.000 1.059 190 I CA 2.019 63.350 61.300 0.051 0.000 1.320 190 I CB -0.729 37.395 38.000 0.206 0.000 1.021 190 I HN 0.193 nan 8.210 nan 0.000 0.415 191 R N 0.017 120.458 120.500 -0.098 0.000 2.064 191 R HA -0.177 4.162 4.340 -0.001 0.000 0.228 191 R C 2.352 178.508 176.300 -0.240 0.000 1.144 191 R CA 1.660 57.630 56.100 -0.217 0.000 0.932 191 R CB -0.379 29.829 30.300 -0.154 0.000 0.833 191 R HN 0.256 nan 8.270 nan 0.000 0.429 192 K N 0.379 120.673 120.400 -0.177 0.000 2.001 192 K HA -0.274 4.045 4.320 -0.001 0.000 0.223 192 K C 2.240 178.686 176.600 -0.257 0.000 1.055 192 K CA 1.973 58.157 56.287 -0.171 0.000 0.965 192 K CB -0.044 32.375 32.500 -0.135 0.000 0.730 192 K HN 0.050 nan 8.250 nan 0.000 0.449 193 Q N 0.365 119.917 119.800 -0.413 0.000 2.156 193 Q HA -0.209 4.131 4.340 -0.001 0.000 0.211 193 Q C 2.126 177.895 176.000 -0.386 0.000 0.995 193 Q CA 1.746 57.284 55.803 -0.442 0.000 0.877 193 Q CB -0.389 27.985 28.738 -0.607 0.000 0.920 193 Q HN 0.513 nan 8.270 nan 0.000 0.416 194 I N 0.932 121.245 120.570 -0.429 0.000 2.361 194 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 194 I C 1.683 177.439 176.117 -0.601 0.000 1.133 194 I CA 0.713 61.651 61.300 -0.603 0.000 1.413 194 I CB -0.344 37.282 38.000 -0.623 0.000 1.073 194 I HN 0.191 nan 8.210 nan 0.000 0.424 195 N N 1.224 119.723 118.700 -0.335 0.000 2.142 195 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 195 N C 1.545 176.872 175.510 -0.304 0.000 1.023 195 N CA 1.199 54.093 53.050 -0.260 0.000 0.852 195 N CB -0.561 37.820 38.487 -0.176 0.000 0.998 195 N HN 0.355 nan 8.380 nan 0.000 0.424 196 N N 1.383 119.998 118.700 -0.143 0.000 2.084 196 N HA -0.028 4.711 4.740 -0.001 0.000 0.190 196 N C 1.859 177.348 175.510 -0.036 0.000 1.030 196 N CA 0.558 53.621 53.050 0.021 0.000 0.849 196 N CB -0.439 38.037 38.487 -0.018 0.000 1.012 196 N HN 0.302 nan 8.380 nan 0.000 0.423 197 I N -0.203 120.234 120.570 -0.220 0.000 2.423 197 I HA -0.255 3.914 4.170 -0.001 0.000 0.254 197 I C 1.640 177.659 176.117 -0.164 0.000 1.151 197 I CA 1.088 62.233 61.300 -0.257 0.000 1.421 197 I CB -0.300 37.392 38.000 -0.513 0.000 1.079 197 I HN 0.083 nan 8.210 nan 0.000 0.431 198 F N -0.420 119.405 119.950 -0.208 0.000 2.179 198 F HA -0.152 4.374 4.527 -0.001 0.000 0.292 198 F C 2.465 178.255 175.800 -0.016 0.000 1.089 198 F CA 0.619 58.512 58.000 -0.178 0.000 1.295 198 F CB -0.406 38.422 39.000 -0.287 0.000 1.041 198 F HN -0.084 nan 8.300 nan 0.000 0.487 199 Y N 0.129 120.588 120.300 0.265 0.000 2.097 199 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 199 Y C 2.653 178.689 175.900 0.226 0.000 1.152 199 Y CA 1.165 59.417 58.100 0.252 0.000 1.136 199 Y CB -0.436 38.169 38.460 0.241 0.000 0.975 199 Y HN -0.102 nan 8.280 nan 0.000 0.498 200 R N -0.129 120.584 120.500 0.354 0.000 2.127 200 R HA -0.232 4.107 4.340 -0.001 0.000 0.238 200 R C 2.129 178.578 176.300 0.247 0.000 1.134 200 R CA 1.658 57.913 56.100 0.260 0.000 0.975 200 R CB -0.516 29.901 30.300 0.195 0.000 0.865 200 R HN 0.355 nan 8.270 nan 0.000 0.447 201 F N 1.062 121.066 119.950 0.091 0.000 2.084 201 F HA -0.089 4.438 4.527 -0.001 0.000 0.296 201 F C 1.863 177.649 175.800 -0.024 0.000 1.111 201 F CA 1.359 59.386 58.000 0.044 0.000 1.224 201 F CB -0.317 38.693 39.000 0.018 0.000 0.991 201 F HN -0.077 nan 8.300 nan 0.000 0.471 202 I N -1.195 119.244 120.570 -0.219 0.000 2.252 202 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 202 I C 1.515 177.283 176.117 -0.582 0.000 1.102 202 I CA 1.577 62.519 61.300 -0.597 0.000 1.385 202 I CB -0.544 36.965 38.000 -0.818 0.000 1.064 202 I HN 0.147 nan 8.210 nan 0.000 0.414 203 Y N -0.410 119.903 120.300 0.022 0.000 2.445 203 Y HA 0.201 4.751 4.550 0.000 0.000 0.247 203 Y C 1.926 177.839 175.900 0.022 0.000 1.129 203 Y CA -0.312 57.800 58.100 0.020 0.000 1.251 203 Y CB 0.383 38.868 38.460 0.042 0.000 1.176 203 Y HN 0.076 nan 8.280 nan 0.000 0.522 204 E N 0.062 120.355 120.200 0.155 0.000 2.694 204 E HA 0.087 4.437 4.350 -0.001 0.000 0.224 204 E C 0.185 176.835 176.600 0.084 0.000 1.068 204 E CA 0.399 56.870 56.400 0.119 0.000 1.043 204 E CB 0.111 29.890 29.700 0.131 0.000 2.367 204 E HN 0.040 nan 8.360 nan 0.000 0.565 205 T N 0.765 115.383 114.554 0.107 0.000 2.727 205 T HA 0.251 4.600 4.350 -0.001 0.000 0.298 205 T C 0.032 174.793 174.700 0.103 0.000 0.942 205 T CA -0.415 61.758 62.100 0.123 0.000 0.997 205 T CB 0.979 69.953 68.868 0.177 0.000 0.917 205 T HN 0.032 nan 8.240 nan 0.000 0.487 206 E N 2.640 122.850 120.200 0.016 0.000 2.888 206 E HA 0.035 4.384 4.350 -0.001 0.000 0.271 206 E C -0.325 176.357 176.600 0.136 0.000 1.527 206 E CA 0.034 56.336 56.400 -0.164 0.000 1.700 206 E CB -0.311 29.291 29.700 -0.164 0.000 1.410 206 E HN 0.728 nan 8.360 nan 0.000 0.445 207 H N -0.050 119.203 119.070 0.304 0.000 3.026 207 H HA 0.383 4.938 4.556 -0.001 0.000 0.352 207 H C -1.771 173.863 175.328 0.509 0.000 1.090 207 H CA -0.670 55.660 56.048 0.469 0.000 1.268 207 H CB 1.098 30.987 29.762 0.211 0.000 1.816 207 H HN 0.217 nan 8.280 nan 0.000 0.518 208 H N 2.830 121.682 119.070 -0.364 0.000 3.094 208 H HA 0.289 4.845 4.556 -0.001 0.000 0.335 208 H C -0.521 174.528 175.328 -0.466 0.000 1.254 208 H CA -0.551 55.177 56.048 -0.532 0.000 1.240 208 H CB 1.230 30.708 29.762 -0.473 0.000 1.936 208 H HN 0.636 nan 8.280 nan 0.000 0.536 209 N N 1.802 120.258 118.700 -0.407 0.000 2.325 209 N HA 0.104 4.843 4.740 -0.001 0.000 0.182 209 N C 0.494 176.050 175.510 0.076 0.000 1.088 209 N CA 0.902 53.892 53.050 -0.101 0.000 0.879 209 N CB 1.194 39.607 38.487 -0.124 0.000 0.983 209 N HN 0.602 nan 8.380 nan 0.000 0.471 210 G N 0.215 109.202 108.800 0.313 0.000 4.951 210 G HA2 0.283 4.242 3.960 -0.001 0.000 0.282 210 G HA3 0.283 4.242 3.960 -0.001 0.000 0.282 210 G C 0.707 175.632 174.900 0.041 0.000 1.301 210 G CA -0.252 44.986 45.100 0.230 0.000 0.975 210 G HN -0.056 nan 8.290 nan 0.000 0.589 211 I N 1.388 121.866 120.570 -0.152 0.000 2.333 211 I HA 0.013 4.182 4.170 -0.001 0.000 0.246 211 I C 2.916 178.927 176.117 -0.176 0.000 1.106 211 I CA 1.509 62.598 61.300 -0.352 0.000 1.411 211 I CB -0.069 37.419 38.000 -0.854 0.000 1.082 211 I HN 0.290 nan 8.210 nan 0.000 0.420 212 A N 0.348 123.139 122.820 -0.048 0.000 1.849 212 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 212 A C 2.217 179.829 177.584 0.047 0.000 1.202 212 A CA 2.183 54.258 52.037 0.063 0.000 0.629 212 A CB -0.909 18.165 19.000 0.124 0.000 0.834 212 A HN 0.375 nan 8.150 nan 0.000 0.447 213 E N -0.150 120.098 120.200 0.080 0.000 2.070 213 E HA -0.191 4.159 4.350 -0.001 0.000 0.197 213 E C 1.902 178.563 176.600 0.103 0.000 1.004 213 E CA 1.345 57.821 56.400 0.127 0.000 0.805 213 E CB -0.429 29.412 29.700 0.235 0.000 0.744 213 E HN 0.601 nan 8.360 nan 0.000 0.451 214 L N -0.103 121.123 121.223 0.006 0.000 2.083 214 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 214 L C 2.216 179.064 176.870 -0.035 0.000 1.083 214 L CA 0.794 55.528 54.840 -0.178 0.000 0.752 214 L CB -0.184 41.609 42.059 -0.443 0.000 0.899 214 L HN 0.184 nan 8.230 nan 0.000 0.433 215 L N -0.874 120.373 121.223 0.040 0.000 2.056 215 L HA -0.208 4.132 4.340 -0.001 0.000 0.207 215 L C 2.524 179.420 176.870 0.043 0.000 1.078 215 L CA 1.224 56.105 54.840 0.069 0.000 0.749 215 L CB -0.451 41.619 42.059 0.018 0.000 0.901 215 L HN 0.295 nan 8.230 nan 0.000 0.433 216 E N 0.323 120.528 120.200 0.009 0.000 2.070 216 E HA -0.263 4.087 4.350 -0.001 0.000 0.197 216 E C 2.247 178.802 176.600 -0.075 0.000 1.004 216 E CA 1.480 57.861 56.400 -0.032 0.000 0.805 216 E CB -0.162 29.516 29.700 -0.037 0.000 0.744 216 E HN 0.479 nan 8.360 nan 0.000 0.451 217 I N 1.039 121.556 120.570 -0.088 0.000 2.127 217 I HA -0.325 3.845 4.170 -0.001 0.000 0.241 217 I C 2.546 178.545 176.117 -0.196 0.000 1.075 217 I CA 1.182 62.366 61.300 -0.193 0.000 1.334 217 I CB -0.350 37.562 38.000 -0.147 0.000 1.040 217 I HN 0.141 nan 8.210 nan 0.000 0.405 218 L N 0.530 121.696 121.223 -0.095 0.000 2.042 218 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 218 L C 2.695 179.570 176.870 0.009 0.000 1.076 218 L CA 1.599 56.426 54.840 -0.022 0.000 0.749 218 L CB -1.167 40.992 42.059 0.168 0.000 0.893 218 L HN 0.360 nan 8.230 nan 0.000 0.432 219 G N -0.627 108.211 108.800 0.063 0.000 2.599 219 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.219 219 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.219 219 G C 1.665 176.589 174.900 0.041 0.000 1.193 219 G CA 1.230 46.430 45.100 0.166 0.000 0.778 219 G HN 0.415 nan 8.290 nan 0.000 0.589 220 S N 0.865 116.538 115.700 -0.045 0.000 2.351 220 S HA -0.139 4.330 4.470 -0.001 0.000 0.220 220 S C 2.313 176.816 174.600 -0.161 0.000 1.035 220 S CA 1.404 59.550 58.200 -0.088 0.000 1.031 220 S CB -0.433 62.662 63.200 -0.174 0.000 0.928 220 S HN 0.423 nan 8.310 nan 0.000 0.433 221 I N 1.717 122.185 120.570 -0.169 0.000 2.113 221 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 221 I C 2.171 177.883 176.117 -0.676 0.000 1.057 221 I CA 1.496 62.689 61.300 -0.178 0.000 1.314 221 I CB -0.750 37.164 38.000 -0.143 0.000 1.022 221 I HN 0.249 nan 8.210 nan 0.000 0.408 222 I N 0.457 120.627 120.570 -0.668 0.000 2.091 222 I HA -0.308 3.861 4.170 -0.001 0.000 0.239 222 I C 1.622 176.975 176.117 -1.275 0.000 1.061 222 I CA 1.210 61.788 61.300 -1.202 0.000 1.317 222 I CB -0.658 37.033 38.000 -0.515 0.000 1.031 222 I HN 0.333 nan 8.210 nan 0.000 0.401 223 N N 1.841 120.156 118.700 -0.642 0.000 2.598 223 N HA 0.021 4.761 4.740 -0.001 0.000 0.300 223 N C 0.046 175.333 175.510 -0.372 0.000 1.224 223 N CA 1.055 53.853 53.050 -0.420 0.000 1.125 223 N CB -0.224 38.137 38.487 -0.209 0.000 1.468 223 N HN 0.551 nan 8.380 nan 0.000 0.504 224 G N 2.190 110.718 108.800 -0.453 0.000 2.519 224 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.229 224 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.229 224 G C -0.569 174.233 174.900 -0.165 0.000 1.333 224 G CA -0.715 44.240 45.100 -0.241 0.000 0.939 224 G HN 0.371 nan 8.290 nan 0.000 0.501 225 F N 0.604 120.466 119.950 -0.147 0.000 2.525 225 F HA 0.742 5.269 4.527 -0.001 0.000 0.346 225 F C 1.212 176.962 175.800 -0.082 0.000 1.072 225 F CA -0.954 56.943 58.000 -0.171 0.000 1.033 225 F CB 1.339 40.126 39.000 -0.355 0.000 1.324 225 F HN 0.286 nan 8.300 nan 0.000 0.491 226 A N 1.070 123.997 122.820 0.178 0.000 2.498 226 A HA 0.146 4.466 4.320 -0.001 0.000 0.239 226 A C 1.088 178.726 177.584 0.089 0.000 1.068 226 A CA -0.312 51.788 52.037 0.105 0.000 0.766 226 A CB -0.051 19.002 19.000 0.088 0.000 1.003 226 A HN 0.858 nan 8.150 nan 0.000 0.497 227 L N 2.216 123.476 121.223 0.063 0.000 2.010 227 L HA -0.090 4.250 4.340 -0.001 0.000 0.219 227 L C -0.804 176.103 176.870 0.062 0.000 1.077 227 L CA 1.341 56.212 54.840 0.051 0.000 0.773 227 L CB -1.482 40.599 42.059 0.038 0.000 0.892 227 L HN 0.602 nan 8.230 nan 0.000 0.436 228 P HA 0.239 nan 4.420 nan 0.000 0.285 228 P C -0.442 176.911 177.300 0.087 0.000 1.448 228 P CA -0.275 62.867 63.100 0.070 0.000 0.953 228 P CB 0.717 32.451 31.700 0.056 0.000 1.175 229 L N 3.238 124.527 121.223 0.111 0.000 2.653 229 L HA -0.075 4.265 4.340 -0.001 0.000 0.288 229 L C 1.169 178.122 176.870 0.138 0.000 1.243 229 L CA 0.665 55.590 54.840 0.142 0.000 0.906 229 L CB -0.109 42.074 42.059 0.207 0.000 1.154 229 L HN 0.270 nan 8.230 nan 0.000 0.498 230 K N 3.495 123.993 120.400 0.163 0.000 2.270 230 K HA 0.018 4.337 4.320 -0.001 0.000 0.276 230 K C 0.957 177.606 176.600 0.081 0.000 1.023 230 K CA -0.419 55.931 56.287 0.106 0.000 0.955 230 K CB 1.049 33.594 32.500 0.075 0.000 0.975 230 K HN 0.543 nan 8.250 nan 0.000 0.471 231 E N 3.136 123.363 120.200 0.045 0.000 2.113 231 E HA -0.400 3.950 4.350 -0.001 0.000 0.210 231 E C 1.660 178.278 176.600 0.029 0.000 1.040 231 E CA 2.500 58.925 56.400 0.041 0.000 0.847 231 E CB 0.088 29.801 29.700 0.022 0.000 0.755 231 E HN 0.753 nan 8.360 nan 0.000 0.459 232 E N -0.308 119.861 120.200 -0.052 0.000 2.097 232 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 232 E C 2.086 178.664 176.600 -0.036 0.000 1.000 232 E CA 1.825 58.169 56.400 -0.092 0.000 0.804 232 E CB -0.533 29.037 29.700 -0.217 0.000 0.740 232 E HN 0.476 nan 8.360 nan 0.000 0.454 233 H N 0.882 119.985 119.070 0.056 0.000 2.422 233 H HA -0.025 4.530 4.556 -0.001 0.000 0.298 233 H C 1.939 177.474 175.328 0.346 0.000 1.098 233 H CA 1.627 57.801 56.048 0.210 0.000 1.315 233 H CB -0.020 29.735 29.762 -0.012 0.000 1.382 233 H HN 0.289 nan 8.280 nan 0.000 0.523 234 K N 0.305 120.885 120.400 0.299 0.000 2.025 234 K HA -0.058 4.262 4.320 -0.001 0.000 0.207 234 K C 2.379 179.004 176.600 0.041 0.000 1.049 234 K CA 0.876 57.244 56.287 0.134 0.000 0.933 234 K CB 0.022 32.590 32.500 0.113 0.000 0.714 234 K HN 0.139 nan 8.250 nan 0.000 0.438 235 I N 0.632 121.260 120.570 0.096 0.000 2.118 235 I HA -0.320 3.850 4.170 -0.001 0.000 0.241 235 I C 2.281 178.473 176.117 0.124 0.000 1.070 235 I CA 1.250 62.607 61.300 0.095 0.000 1.327 235 I CB -0.389 37.677 38.000 0.110 0.000 1.034 235 I HN 0.105 nan 8.210 nan 0.000 0.405 236 F N 1.992 121.964 119.950 0.036 0.000 2.063 236 F HA -0.320 4.206 4.527 -0.001 0.000 0.298 236 F C 2.223 177.999 175.800 -0.041 0.000 1.105 236 F CA 2.129 60.158 58.000 0.049 0.000 1.215 236 F CB -0.750 38.342 39.000 0.154 0.000 0.972 236 F HN 0.020 nan 8.300 nan 0.000 0.483 237 L N 0.248 121.181 121.223 -0.484 0.000 2.017 237 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 237 L C 2.046 178.658 176.870 -0.431 0.000 1.073 237 L CA 1.954 56.307 54.840 -0.811 0.000 0.745 237 L CB -0.913 40.371 42.059 -1.292 0.000 0.894 237 L HN 0.307 nan 8.230 nan 0.000 0.432 238 L N -0.897 120.184 121.223 -0.237 0.000 2.084 238 L HA -0.034 4.305 4.340 -0.001 0.000 0.202 238 L C 2.396 179.267 176.870 0.001 0.000 1.074 238 L CA 0.848 55.632 54.840 -0.094 0.000 0.757 238 L CB -0.595 41.438 42.059 -0.043 0.000 0.918 238 L HN 0.165 nan 8.230 nan 0.000 0.444 239 K N -0.372 120.062 120.400 0.055 0.000 2.418 239 K HA 0.058 4.378 4.320 -0.001 0.000 0.195 239 K C 1.526 178.279 176.600 0.256 0.000 1.035 239 K CA 0.600 56.992 56.287 0.176 0.000 1.003 239 K CB 0.781 33.408 32.500 0.212 0.000 0.793 239 K HN 0.209 nan 8.250 nan 0.000 0.494 240 V N 0.002 119.950 119.914 0.057 0.000 3.058 240 V HA -0.000 4.119 4.120 -0.001 0.000 0.233 240 V C 1.958 177.881 176.094 -0.285 0.000 1.255 240 V CA 0.114 62.373 62.300 -0.068 0.000 1.267 240 V CB -0.043 31.728 31.823 -0.086 0.000 1.049 240 V HN 0.054 nan 8.190 nan 0.000 0.486 241 L N -0.187 120.761 121.223 -0.458 0.000 2.005 241 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 241 L C 2.390 179.150 176.870 -0.184 0.000 1.072 241 L CA 1.786 56.350 54.840 -0.459 0.000 0.744 241 L CB -0.272 41.426 42.059 -0.602 0.000 0.895 241 L HN 0.307 nan 8.230 nan 0.000 0.433 242 L N 0.016 121.184 121.223 -0.092 0.000 2.027 242 L HA -0.116 4.224 4.340 -0.001 0.000 0.206 242 L C -0.364 176.521 176.870 0.025 0.000 1.074 242 L CA 1.122 55.993 54.840 0.053 0.000 0.745 242 L CB -1.677 40.386 42.059 0.006 0.000 0.898 242 L HN 0.219 nan 8.230 nan 0.000 0.433 243 P HA -0.208 nan 4.420 nan 0.000 0.226 243 P C 1.702 178.794 177.300 -0.347 0.000 1.146 243 P CA 1.354 64.279 63.100 -0.292 0.000 0.773 243 P CB 0.074 31.788 31.700 0.024 0.000 0.772 244 L N -1.005 120.084 121.223 -0.224 0.000 2.313 244 L HA -0.051 4.289 4.340 -0.001 0.000 0.214 244 L C 2.112 178.882 176.870 -0.166 0.000 1.119 244 L CA 0.997 55.690 54.840 -0.245 0.000 0.809 244 L CB -0.593 41.249 42.059 -0.362 0.000 0.933 244 L HN -0.016 nan 8.230 nan 0.000 0.449 245 H N -0.869 118.060 119.070 -0.235 0.000 2.545 245 H HA -0.144 4.411 4.556 -0.001 0.000 0.282 245 H C 2.011 177.266 175.328 -0.122 0.000 1.020 245 H CA 0.887 56.830 56.048 -0.175 0.000 1.243 245 H CB -0.002 29.610 29.762 -0.250 0.000 1.377 245 H HN 0.259 nan 8.280 nan 0.000 0.581 246 K N 0.795 121.090 120.400 -0.176 0.000 2.097 246 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 246 K C 0.281 176.803 176.600 -0.129 0.000 1.049 246 K CA 0.403 56.564 56.287 -0.209 0.000 0.933 246 K CB 0.072 32.330 32.500 -0.404 0.000 0.717 246 K HN 0.040 nan 8.250 nan 0.000 0.442 247 V N 2.833 122.658 119.914 -0.149 0.000 3.032 247 V HA -0.089 4.031 4.120 -0.001 0.000 0.307 247 V C 1.280 177.319 176.094 -0.093 0.000 1.097 247 V CA 0.127 62.340 62.300 -0.145 0.000 1.191 247 V CB 1.100 32.816 31.823 -0.178 0.000 0.964 247 V HN 0.322 nan 8.190 nan 0.000 0.494 248 K N 1.913 122.277 120.400 -0.060 0.000 2.217 248 K HA -0.046 4.274 4.320 -0.001 0.000 0.202 248 K C 1.458 178.060 176.600 0.003 0.000 1.051 248 K CA 1.298 57.578 56.287 -0.012 0.000 0.952 248 K CB -0.317 32.215 32.500 0.054 0.000 0.736 248 K HN 0.793 nan 8.250 nan 0.000 0.453 249 S N 1.302 117.034 115.700 0.054 0.000 2.849 249 S HA 0.120 4.590 4.470 -0.001 0.000 0.244 249 S C 1.213 175.753 174.600 -0.101 0.000 1.297 249 S CA -0.445 57.803 58.200 0.081 0.000 1.241 249 S CB -0.219 63.134 63.200 0.255 0.000 0.958 249 S HN 0.092 nan 8.310 nan 0.000 0.489 250 L N 2.345 123.400 121.223 -0.281 0.000 2.179 250 L HA 0.050 4.390 4.340 -0.001 0.000 0.208 250 L C 2.301 178.832 176.870 -0.564 0.000 1.096 250 L CA 1.860 56.322 54.840 -0.630 0.000 0.779 250 L CB -0.863 40.910 42.059 -0.475 0.000 0.922 250 L HN 0.643 nan 8.230 nan 0.000 0.443 251 S N -2.117 113.409 115.700 -0.291 0.000 2.571 251 S HA -0.097 4.372 4.470 -0.001 0.000 0.245 251 S C 1.462 175.988 174.600 -0.124 0.000 0.976 251 S CA 1.068 59.175 58.200 -0.155 0.000 0.954 251 S CB -0.821 62.349 63.200 -0.050 0.000 0.756 251 S HN 0.258 nan 8.310 nan 0.000 0.535 252 V N -0.194 119.590 119.914 -0.218 0.000 3.379 252 V HA 0.195 4.314 4.120 -0.001 0.000 0.249 252 V C 1.143 177.233 176.094 -0.008 0.000 1.184 252 V CA 0.704 62.966 62.300 -0.063 0.000 1.106 252 V CB -0.408 31.458 31.823 0.071 0.000 0.826 252 V HN 0.830 nan 8.190 nan 0.000 0.465 253 Y N -3.375 116.938 120.300 0.022 0.000 2.767 253 Y HA 0.461 5.011 4.550 -0.001 0.000 0.254 253 Y C 1.611 177.514 175.900 0.004 0.000 1.133 253 Y CA -0.724 57.373 58.100 -0.005 0.000 1.225 253 Y CB -1.161 37.274 38.460 -0.043 0.000 1.312 253 Y HN 0.164 nan 8.280 nan 0.000 0.560 254 H N 3.551 122.435 119.070 -0.309 0.000 2.265 254 H HA -0.084 4.471 4.556 -0.001 0.000 0.293 254 H C -0.791 174.486 175.328 -0.085 0.000 1.089 254 H CA 2.584 58.493 56.048 -0.231 0.000 1.244 254 H CB -1.078 28.551 29.762 -0.223 0.000 1.355 254 H HN 0.282 nan 8.280 nan 0.000 0.485 255 P HA -0.190 nan 4.420 nan 0.000 0.213 255 P C 1.243 178.509 177.300 -0.055 0.000 1.170 255 P CA 1.979 64.972 63.100 -0.178 0.000 0.898 255 P CB -0.108 31.534 31.700 -0.097 0.000 0.787 256 Q N -0.511 119.294 119.800 0.008 0.000 2.197 256 Q HA -0.170 4.169 4.340 -0.001 0.000 0.207 256 Q C 2.296 178.348 176.000 0.088 0.000 0.984 256 Q CA 1.104 56.934 55.803 0.045 0.000 0.869 256 Q CB -1.462 27.312 28.738 0.059 0.000 0.906 256 Q HN 0.273 nan 8.270 nan 0.000 0.426 257 L N 1.057 122.323 121.223 0.072 0.000 2.034 257 L HA 0.070 4.410 4.340 -0.001 0.000 0.203 257 L C 2.425 179.307 176.870 0.019 0.000 1.074 257 L CA 2.086 56.938 54.840 0.019 0.000 0.748 257 L CB -1.294 40.747 42.059 -0.031 0.000 0.905 257 L HN 0.137 nan 8.230 nan 0.000 0.439 258 A N -0.964 121.845 122.820 -0.018 0.000 1.915 258 A HA -0.374 3.946 4.320 -0.001 0.000 0.220 258 A C 2.344 179.956 177.584 0.047 0.000 1.198 258 A CA 2.386 54.420 52.037 -0.005 0.000 0.647 258 A CB -1.535 17.373 19.000 -0.154 0.000 0.825 258 A HN 0.685 nan 8.150 nan 0.000 0.456 259 Y N 0.258 120.527 120.300 -0.051 0.000 2.040 259 Y HA -0.368 4.181 4.550 -0.001 0.000 0.275 259 Y C 2.731 178.637 175.900 0.010 0.000 1.171 259 Y CA 1.733 59.817 58.100 -0.027 0.000 1.123 259 Y CB -1.009 37.429 38.460 -0.037 0.000 0.963 259 Y HN 0.417 nan 8.280 nan 0.000 0.493 260 C N -0.898 118.447 119.300 0.076 0.000 2.401 260 C HA -0.215 4.244 4.460 -0.001 0.000 0.276 260 C C 2.784 177.829 174.990 0.090 0.000 1.233 260 C CA 1.206 60.257 59.018 0.055 0.000 1.753 260 C CB -1.419 26.409 27.740 0.147 0.000 2.029 260 C HN 0.545 nan 8.230 nan 0.000 0.478 261 V N 0.533 120.492 119.914 0.075 0.000 2.287 261 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 261 V C 2.349 178.487 176.094 0.073 0.000 1.053 261 V CA 2.130 64.484 62.300 0.090 0.000 1.027 261 V CB -0.959 30.916 31.823 0.086 0.000 0.646 261 V HN 0.469 nan 8.190 nan 0.000 0.447 262 V N -0.749 119.159 119.914 -0.011 0.000 2.244 262 V HA -0.270 3.850 4.120 -0.001 0.000 0.244 262 V C 2.529 178.567 176.094 -0.093 0.000 1.042 262 V CA 2.031 64.305 62.300 -0.044 0.000 1.006 262 V CB -0.761 31.013 31.823 -0.082 0.000 0.641 262 V HN 0.445 nan 8.190 nan 0.000 0.446 263 Q N -0.622 119.014 119.800 -0.273 0.000 2.217 263 Q HA -0.235 4.104 4.340 -0.001 0.000 0.209 263 Q C 1.847 177.737 176.000 -0.183 0.000 0.988 263 Q CA 2.001 57.602 55.803 -0.338 0.000 0.878 263 Q CB -0.635 27.747 28.738 -0.593 0.000 0.909 263 Q HN 0.669 nan 8.270 nan 0.000 0.424 264 F N -1.044 118.842 119.950 -0.107 0.000 2.163 264 F HA -0.099 4.428 4.527 -0.001 0.000 0.297 264 F C 1.723 177.523 175.800 0.000 0.000 1.094 264 F CA 0.723 58.715 58.000 -0.014 0.000 1.290 264 F CB 0.098 39.110 39.000 0.019 0.000 1.017 264 F HN 0.054 nan 8.300 nan 0.000 0.483 265 L N -0.353 120.986 121.223 0.193 0.000 2.056 265 L HA -0.195 4.145 4.340 -0.001 0.000 0.207 265 L C 2.259 179.173 176.870 0.074 0.000 1.078 265 L CA 1.294 56.211 54.840 0.129 0.000 0.749 265 L CB -0.645 41.467 42.059 0.090 0.000 0.901 265 L HN 0.150 nan 8.230 nan 0.000 0.433 266 E N 0.478 120.688 120.200 0.018 0.000 2.153 266 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 266 E C 2.444 179.038 176.600 -0.010 0.000 0.988 266 E CA 1.498 57.892 56.400 -0.009 0.000 0.811 266 E CB -0.091 29.577 29.700 -0.054 0.000 0.746 266 E HN 0.537 nan 8.360 nan 0.000 0.466 267 K N 1.369 121.755 120.400 -0.023 0.000 2.025 267 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 267 K C 1.096 177.724 176.600 0.048 0.000 1.049 267 K CA 1.606 57.881 56.287 -0.020 0.000 0.933 267 K CB -0.094 32.356 32.500 -0.082 0.000 0.714 267 K HN 0.050 nan 8.250 nan 0.000 0.438 268 D N -1.457 119.004 120.400 0.101 0.000 2.686 268 D HA 0.174 4.814 4.640 -0.001 0.000 0.249 268 D C 0.719 177.089 176.300 0.116 0.000 1.260 268 D CA 0.347 54.417 54.000 0.116 0.000 0.910 268 D CB 1.936 42.830 40.800 0.157 0.000 1.323 268 D HN 0.145 nan 8.370 nan 0.000 0.561 269 S N 1.903 117.656 115.700 0.088 0.000 2.406 269 S HA -0.133 4.336 4.470 -0.001 0.000 0.228 269 S C 1.648 176.297 174.600 0.082 0.000 1.020 269 S CA 1.305 59.556 58.200 0.084 0.000 0.965 269 S CB -0.336 62.909 63.200 0.075 0.000 0.798 269 S HN 0.503 nan 8.310 nan 0.000 0.488 270 T N 4.028 118.629 114.554 0.079 0.000 2.649 270 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 270 T C 1.452 176.190 174.700 0.064 0.000 1.036 270 T CA 1.845 63.986 62.100 0.068 0.000 1.157 270 T CB -0.897 68.012 68.868 0.069 0.000 0.861 270 T HN 0.449 nan 8.240 nan 0.000 0.445 271 L N 1.395 122.664 121.223 0.077 0.000 2.784 271 L HA -0.042 4.297 4.340 -0.001 0.000 0.247 271 L C 2.344 179.240 176.870 0.043 0.000 1.162 271 L CA 0.410 55.283 54.840 0.056 0.000 0.881 271 L CB -1.282 40.817 42.059 0.067 0.000 1.032 271 L HN 0.315 nan 8.230 nan 0.000 0.446 272 T N -0.390 114.197 114.554 0.054 0.000 2.698 272 T HA -0.203 4.147 4.350 -0.001 0.000 0.260 272 T C 1.772 176.492 174.700 0.034 0.000 1.044 272 T CA 1.519 63.650 62.100 0.051 0.000 1.149 272 T CB 0.033 68.941 68.868 0.067 0.000 0.864 272 T HN 0.446 nan 8.240 nan 0.000 0.419 273 E N 1.509 121.726 120.200 0.027 0.000 2.048 273 E HA -0.170 4.179 4.350 -0.001 0.000 0.202 273 E C -0.533 176.072 176.600 0.008 0.000 1.021 273 E CA 1.732 58.140 56.400 0.013 0.000 0.825 273 E CB -0.682 29.023 29.700 0.008 0.000 0.756 273 E HN 0.343 nan 8.360 nan 0.000 0.454 274 P HA -0.162 nan 4.420 nan 0.000 0.215 274 P C 1.675 178.976 177.300 0.002 0.000 1.153 274 P CA 1.222 64.323 63.100 0.003 0.000 0.853 274 P CB -0.042 31.659 31.700 0.000 0.000 0.788 275 V N 0.419 120.332 119.914 -0.003 0.000 2.237 275 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 275 V C 2.910 179.007 176.094 0.005 0.000 1.046 275 V CA 1.839 64.131 62.300 -0.013 0.000 1.007 275 V CB -1.195 30.619 31.823 -0.014 0.000 0.638 275 V HN -0.069 nan 8.190 nan 0.000 0.445 276 V N -0.559 119.369 119.914 0.023 0.000 2.287 276 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 276 V C 2.546 178.670 176.094 0.049 0.000 1.053 276 V CA 2.029 64.356 62.300 0.045 0.000 1.027 276 V CB -0.611 31.236 31.823 0.041 0.000 0.646 276 V HN 0.414 nan 8.190 nan 0.000 0.447 277 M N -0.302 119.311 119.600 0.022 0.000 2.106 277 M HA -0.200 4.279 4.480 -0.001 0.000 0.259 277 M C 2.402 178.715 176.300 0.022 0.000 1.068 277 M CA 2.377 57.682 55.300 0.009 0.000 1.100 277 M CB -1.516 31.079 32.600 -0.009 0.000 1.351 277 M HN 0.430 nan 8.290 nan 0.000 0.404 278 A N 0.314 123.157 122.820 0.038 0.000 1.858 278 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 278 A C 2.307 180.014 177.584 0.204 0.000 1.190 278 A CA 1.466 53.551 52.037 0.079 0.000 0.617 278 A CB -1.008 18.068 19.000 0.127 0.000 0.827 278 A HN 0.481 nan 8.150 nan 0.000 0.443 279 L N -0.601 120.736 121.223 0.190 0.000 2.013 279 L HA -0.247 4.092 4.340 -0.001 0.000 0.212 279 L C 2.620 179.818 176.870 0.548 0.000 1.073 279 L CA 1.430 56.480 54.840 0.351 0.000 0.753 279 L CB -0.653 41.521 42.059 0.191 0.000 0.890 279 L HN 0.402 nan 8.230 nan 0.000 0.432 280 L N -0.365 121.065 121.223 0.345 0.000 2.046 280 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 280 L C 2.701 179.667 176.870 0.160 0.000 1.077 280 L CA 1.316 56.312 54.840 0.260 0.000 0.747 280 L CB -0.610 41.470 42.059 0.035 0.000 0.896 280 L HN 0.266 nan 8.230 nan 0.000 0.432 281 K N 0.223 120.643 120.400 0.033 0.000 2.074 281 K HA -0.224 4.096 4.320 -0.001 0.000 0.209 281 K C 1.723 178.225 176.600 -0.164 0.000 1.048 281 K CA 1.846 58.039 56.287 -0.157 0.000 0.926 281 K CB -0.197 32.086 32.500 -0.362 0.000 0.713 281 K HN 0.298 nan 8.250 nan 0.000 0.444 282 Y N -0.741 119.649 120.300 0.149 0.000 2.461 282 Y HA 0.021 4.570 4.550 -0.001 0.000 0.277 282 Y C 0.338 176.189 175.900 -0.083 0.000 1.182 282 Y CA -1.005 57.160 58.100 0.109 0.000 1.276 282 Y CB 0.111 38.699 38.460 0.214 0.000 1.087 282 Y HN 0.178 nan 8.280 nan 0.000 0.519 283 W N 4.863 126.066 121.300 -0.162 0.000 2.443 283 W HA -0.000 4.659 4.660 -0.001 0.000 0.335 283 W C -2.516 173.744 176.519 -0.432 0.000 1.382 283 W CA -1.428 55.633 57.345 -0.473 0.000 1.305 283 W CB 0.450 29.773 29.460 -0.227 0.000 1.283 283 W HN 0.049 nan 8.180 nan 0.000 0.567 284 P HA -0.031 nan 4.420 nan 0.000 0.264 284 P C -0.071 177.128 177.300 -0.168 0.000 1.193 284 P CA 0.794 63.622 63.100 -0.454 0.000 0.763 284 P CB 0.664 31.991 31.700 -0.622 0.000 0.810 285 K N 0.500 120.866 120.400 -0.057 0.000 2.450 285 K HA 0.106 4.425 4.320 -0.001 0.000 0.206 285 K C 0.506 177.103 176.600 -0.006 0.000 1.148 285 K CA 0.334 56.626 56.287 0.007 0.000 1.014 285 K CB 0.624 33.142 32.500 0.029 0.000 0.966 285 K HN 0.485 nan 8.250 nan 0.000 0.566 286 T N -1.911 112.635 114.554 -0.013 0.000 3.460 286 T HA 0.188 4.538 4.350 -0.001 0.000 0.304 286 T C -0.515 174.177 174.700 -0.015 0.000 0.991 286 T CA -0.508 61.582 62.100 -0.017 0.000 0.975 286 T CB 0.068 68.929 68.868 -0.011 0.000 1.196 286 T HN -0.041 nan 8.240 nan 0.000 0.490 287 H N 0.636 119.625 119.070 -0.135 0.000 2.750 287 H HA 0.453 5.008 4.556 -0.001 0.000 0.261 287 H C 0.415 175.612 175.328 -0.218 0.000 1.387 287 H CA -0.743 55.212 56.048 -0.156 0.000 1.557 287 H CB 1.273 30.946 29.762 -0.149 0.000 1.756 287 H HN 0.113 nan 8.280 nan 0.000 0.580 288 S N 3.414 119.042 115.700 -0.121 0.000 2.359 288 S HA -0.114 4.356 4.470 -0.001 0.000 0.223 288 S C -0.811 173.708 174.600 -0.136 0.000 1.039 288 S CA 1.398 59.429 58.200 -0.283 0.000 1.042 288 S CB -0.495 62.285 63.200 -0.700 0.000 0.915 288 S HN 0.516 nan 8.310 nan 0.000 0.439 289 P HA -0.153 nan 4.420 nan 0.000 0.213 289 P C 1.291 178.581 177.300 -0.017 0.000 1.176 289 P CA 1.319 64.455 63.100 0.060 0.000 0.919 289 P CB -0.043 31.767 31.700 0.182 0.000 0.791 290 K N -0.511 119.835 120.400 -0.090 0.000 2.160 290 K HA -0.250 4.070 4.320 -0.001 0.000 0.206 290 K C 2.173 178.631 176.600 -0.236 0.000 1.047 290 K CA 1.657 57.746 56.287 -0.329 0.000 0.930 290 K CB -0.367 31.740 32.500 -0.656 0.000 0.720 290 K HN 0.229 nan 8.250 nan 0.000 0.450 291 E N 0.661 120.686 120.200 -0.291 0.000 2.023 291 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 291 E C 1.855 178.314 176.600 -0.235 0.000 1.003 291 E CA 1.657 57.799 56.400 -0.429 0.000 0.809 291 E CB 0.017 29.540 29.700 -0.294 0.000 0.755 291 E HN 0.012 nan 8.360 nan 0.000 0.449 292 V N 1.111 120.965 119.914 -0.100 0.000 2.332 292 V HA -0.343 3.777 4.120 -0.001 0.000 0.248 292 V C 2.482 178.603 176.094 0.044 0.000 1.055 292 V CA 2.273 64.579 62.300 0.010 0.000 1.038 292 V CB -0.570 31.265 31.823 0.021 0.000 0.651 292 V HN 0.419 nan 8.190 nan 0.000 0.450 293 M N -1.453 118.141 119.600 -0.010 0.000 2.106 293 M HA -0.214 4.265 4.480 -0.001 0.000 0.259 293 M C 2.197 178.541 176.300 0.073 0.000 1.068 293 M CA 2.120 57.421 55.300 0.001 0.000 1.100 293 M CB -0.687 31.663 32.600 -0.417 0.000 1.351 293 M HN 0.276 nan 8.290 nan 0.000 0.404 294 F N 0.998 120.773 119.950 -0.291 0.000 2.046 294 F HA -0.194 4.333 4.527 -0.001 0.000 0.297 294 F C 2.264 178.028 175.800 -0.061 0.000 1.123 294 F CA 1.587 59.405 58.000 -0.303 0.000 1.199 294 F CB -0.838 37.634 39.000 -0.880 0.000 0.972 294 F HN -0.006 nan 8.300 nan 0.000 0.474 295 L N -0.217 121.102 121.223 0.160 0.000 2.021 295 L HA -0.331 4.008 4.340 -0.001 0.000 0.215 295 L C 2.225 179.319 176.870 0.374 0.000 1.074 295 L CA 2.004 57.088 54.840 0.406 0.000 0.760 295 L CB -0.766 41.529 42.059 0.393 0.000 0.889 295 L HN 0.209 nan 8.230 nan 0.000 0.433 296 N N -0.225 118.627 118.700 0.253 0.000 2.166 296 N HA -0.255 4.484 4.740 -0.001 0.000 0.186 296 N C 1.808 177.398 175.510 0.134 0.000 1.019 296 N CA 1.331 54.490 53.050 0.183 0.000 0.856 296 N CB 0.021 38.604 38.487 0.160 0.000 0.993 296 N HN 0.313 nan 8.380 nan 0.000 0.426 297 E N -0.847 119.454 120.200 0.168 0.000 2.285 297 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 297 E C 1.620 178.280 176.600 0.100 0.000 0.997 297 E CA 0.277 56.734 56.400 0.095 0.000 0.845 297 E CB 0.022 29.808 29.700 0.143 0.000 0.782 297 E HN 0.292 nan 8.360 nan 0.000 0.491 298 L N 1.655 122.989 121.223 0.186 0.000 2.044 298 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 298 L C 2.256 179.220 176.870 0.156 0.000 1.075 298 L CA 1.927 56.907 54.840 0.234 0.000 0.747 298 L CB -0.577 41.734 42.059 0.420 0.000 0.903 298 L HN 0.153 nan 8.230 nan 0.000 0.435 299 E N -0.276 119.951 120.200 0.044 0.000 2.035 299 E HA -0.316 4.033 4.350 -0.001 0.000 0.204 299 E C 1.981 178.543 176.600 -0.064 0.000 1.025 299 E CA 1.999 58.256 56.400 -0.238 0.000 0.835 299 E CB -0.228 29.181 29.700 -0.485 0.000 0.764 299 E HN 0.553 nan 8.360 nan 0.000 0.457 300 E N -0.138 120.047 120.200 -0.025 0.000 2.208 300 E HA -0.244 4.106 4.350 -0.001 0.000 0.202 300 E C 2.131 178.751 176.600 0.032 0.000 1.014 300 E CA 1.496 57.898 56.400 0.004 0.000 0.819 300 E CB -0.202 29.500 29.700 0.003 0.000 0.735 300 E HN 0.488 nan 8.360 nan 0.000 0.469 301 I N 0.301 120.903 120.570 0.053 0.000 2.406 301 I HA -0.210 3.960 4.170 -0.001 0.000 0.249 301 I C 2.306 178.484 176.117 0.103 0.000 1.122 301 I CA 0.518 61.863 61.300 0.074 0.000 1.431 301 I CB -0.144 37.906 38.000 0.083 0.000 1.087 301 I HN 0.099 nan 8.210 nan 0.000 0.424 302 L N 0.540 121.825 121.223 0.105 0.000 2.012 302 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 302 L C 2.138 179.094 176.870 0.143 0.000 1.073 302 L CA 1.373 56.285 54.840 0.121 0.000 0.748 302 L CB -0.729 41.382 42.059 0.087 0.000 0.891 302 L HN 0.274 nan 8.230 nan 0.000 0.431 303 D N -0.417 120.060 120.400 0.128 0.000 2.292 303 D HA -0.166 4.473 4.640 -0.001 0.000 0.205 303 D C 1.682 178.112 176.300 0.216 0.000 0.994 303 D CA 1.290 55.412 54.000 0.203 0.000 0.897 303 D CB 0.176 41.025 40.800 0.080 0.000 0.907 303 D HN 0.227 nan 8.370 nan 0.000 0.467 304 V N 0.384 120.401 119.914 0.172 0.000 3.432 304 V HA 0.094 4.214 4.120 -0.001 0.000 0.298 304 V C 0.710 176.909 176.094 0.175 0.000 1.464 304 V CA -0.474 61.904 62.300 0.130 0.000 1.046 304 V CB 1.109 32.969 31.823 0.063 0.000 0.887 304 V HN 0.064 nan 8.190 nan 0.000 0.441 305 I N 2.591 123.295 120.570 0.223 0.000 2.662 305 I HA 0.109 4.278 4.170 -0.001 0.000 0.285 305 I C 0.643 176.902 176.117 0.237 0.000 1.161 305 I CA 0.498 61.922 61.300 0.207 0.000 1.415 305 I CB 0.729 38.861 38.000 0.220 0.000 1.385 305 I HN 0.343 nan 8.210 nan 0.000 0.552 306 E N 9.909 130.218 120.200 0.181 0.000 2.324 306 E HA 0.181 4.530 4.350 -0.001 0.000 0.271 306 E C -1.854 174.852 176.600 0.176 0.000 1.028 306 E CA -1.322 55.177 56.400 0.165 0.000 0.890 306 E CB 1.018 30.787 29.700 0.115 0.000 1.004 306 E HN 0.395 nan 8.360 nan 0.000 0.431 307 P HA -0.304 nan 4.420 nan 0.000 0.219 307 P C 0.955 178.346 177.300 0.152 0.000 1.161 307 P CA 2.340 65.528 63.100 0.145 0.000 0.909 307 P CB -0.003 31.767 31.700 0.116 0.000 0.793 308 S N -1.356 114.412 115.700 0.114 0.000 2.465 308 S HA -0.172 4.298 4.470 -0.001 0.000 0.241 308 S C 1.636 176.292 174.600 0.093 0.000 1.000 308 S CA 1.169 59.424 58.200 0.091 0.000 0.964 308 S CB -0.857 62.384 63.200 0.069 0.000 0.763 308 S HN 0.308 nan 8.310 nan 0.000 0.512 309 E N -0.437 119.833 120.200 0.118 0.000 2.413 309 E HA 0.191 4.540 4.350 -0.001 0.000 0.203 309 E C 1.207 177.869 176.600 0.105 0.000 0.957 309 E CA -0.143 56.314 56.400 0.096 0.000 0.950 309 E CB -0.160 29.596 29.700 0.092 0.000 0.957 309 E HN 0.604 nan 8.360 nan 0.000 0.497 310 F N 1.887 121.855 119.950 0.030 0.000 2.373 310 F HA -0.202 4.325 4.527 -0.001 0.000 0.300 310 F C 1.667 177.486 175.800 0.032 0.000 1.080 310 F CA 0.851 58.867 58.000 0.027 0.000 1.417 310 F CB 0.083 39.075 39.000 -0.014 0.000 1.070 310 F HN -0.216 nan 8.300 nan 0.000 0.546 311 V N 0.423 120.314 119.914 -0.038 0.000 2.302 311 V HA -0.230 3.890 4.120 -0.001 0.000 0.243 311 V C 2.309 178.327 176.094 -0.125 0.000 1.036 311 V CA 1.953 64.195 62.300 -0.098 0.000 1.020 311 V CB -0.668 31.160 31.823 0.009 0.000 0.657 311 V HN 0.174 nan 8.190 nan 0.000 0.453 312 K N -0.112 120.249 120.400 -0.065 0.000 2.127 312 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 312 K C 1.948 178.500 176.600 -0.081 0.000 1.047 312 K CA 1.764 58.020 56.287 -0.052 0.000 0.927 312 K CB -0.346 32.142 32.500 -0.020 0.000 0.716 312 K HN 0.319 nan 8.250 nan 0.000 0.450 313 I N 0.658 121.156 120.570 -0.120 0.000 2.296 313 I HA -0.157 4.013 4.170 -0.001 0.000 0.242 313 I C 2.324 178.330 176.117 -0.185 0.000 1.087 313 I CA 0.717 61.941 61.300 -0.127 0.000 1.393 313 I CB -0.277 37.658 38.000 -0.108 0.000 1.093 313 I HN 0.156 nan 8.210 nan 0.000 0.421 314 M N 0.405 119.768 119.600 -0.396 0.000 3.511 314 M HA -0.515 3.964 4.480 -0.001 0.000 0.280 314 M C 2.161 178.410 176.300 -0.086 0.000 0.799 314 M CA 2.695 57.716 55.300 -0.464 0.000 0.938 314 M CB -0.563 31.700 32.600 -0.562 0.000 1.512 314 M HN 0.308 nan 8.290 nan 0.000 0.560 315 E N -0.161 119.984 120.200 -0.092 0.000 2.005 315 E HA -0.210 4.140 4.350 -0.001 0.000 0.198 315 E C -0.661 175.939 176.600 0.001 0.000 1.010 315 E CA 1.855 58.239 56.400 -0.025 0.000 0.825 315 E CB -1.596 28.078 29.700 -0.044 0.000 0.769 315 E HN 0.609 nan 8.360 nan 0.000 0.456 316 P HA -0.161 nan 4.420 nan 0.000 0.219 316 P C 1.768 179.015 177.300 -0.089 0.000 1.146 316 P CA 0.999 64.062 63.100 -0.060 0.000 0.808 316 P CB -0.003 31.658 31.700 -0.066 0.000 0.779 317 L N -0.433 120.748 121.223 -0.070 0.000 1.988 317 L HA -0.038 4.301 4.340 -0.001 0.000 0.207 317 L C 2.417 179.169 176.870 -0.197 0.000 1.071 317 L CA 1.810 56.566 54.840 -0.139 0.000 0.744 317 L CB -1.974 40.020 42.059 -0.108 0.000 0.893 317 L HN -0.230 nan 8.230 nan 0.000 0.433 318 F N 0.344 120.228 119.950 -0.110 0.000 2.171 318 F HA -0.111 4.415 4.527 -0.001 0.000 0.300 318 F C 2.798 178.553 175.800 -0.075 0.000 1.090 318 F CA 1.617 59.584 58.000 -0.056 0.000 1.293 318 F CB -0.547 38.465 39.000 0.019 0.000 1.013 318 F HN 0.107 nan 8.300 nan 0.000 0.486 319 R N 0.015 120.556 120.500 0.068 0.000 2.154 319 R HA -0.280 4.059 4.340 -0.001 0.000 0.248 319 R C 2.202 178.438 176.300 -0.105 0.000 1.155 319 R CA 1.848 57.941 56.100 -0.011 0.000 0.979 319 R CB -0.233 30.044 30.300 -0.039 0.000 0.869 319 R HN 0.289 nan 8.270 nan 0.000 0.452 320 Q N 0.377 120.049 119.800 -0.214 0.000 2.033 320 Q HA -0.041 4.298 4.340 -0.001 0.000 0.196 320 Q C 1.974 177.770 176.000 -0.339 0.000 0.970 320 Q CA 1.327 56.898 55.803 -0.387 0.000 0.828 320 Q CB -0.205 28.132 28.738 -0.667 0.000 0.895 320 Q HN 0.354 nan 8.270 nan 0.000 0.440 321 L N 0.406 121.435 121.223 -0.323 0.000 2.129 321 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 321 L C 2.428 179.264 176.870 -0.056 0.000 1.087 321 L CA 1.139 55.838 54.840 -0.236 0.000 0.757 321 L CB -0.826 41.005 42.059 -0.379 0.000 0.896 321 L HN 0.360 nan 8.230 nan 0.000 0.434 322 A N 0.216 123.029 122.820 -0.011 0.000 1.933 322 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 322 A C 2.326 179.888 177.584 -0.036 0.000 1.175 322 A CA 1.735 53.780 52.037 0.013 0.000 0.628 322 A CB -0.315 18.698 19.000 0.022 0.000 0.814 322 A HN 0.374 nan 8.150 nan 0.000 0.444 323 K N -0.894 119.464 120.400 -0.070 0.000 2.148 323 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 323 K C 2.032 178.617 176.600 -0.025 0.000 1.050 323 K CA 1.235 57.485 56.287 -0.062 0.000 0.942 323 K CB -0.439 32.001 32.500 -0.100 0.000 0.724 323 K HN 0.557 nan 8.250 nan 0.000 0.446 324 C N 0.441 119.730 119.300 -0.018 0.000 2.462 324 C HA -0.078 4.382 4.460 -0.001 0.000 0.278 324 C C 2.616 177.640 174.990 0.057 0.000 1.253 324 C CA 0.399 59.456 59.018 0.065 0.000 1.713 324 C CB -0.542 27.261 27.740 0.106 0.000 2.049 324 C HN 0.245 nan 8.230 nan 0.000 0.477 325 V N 1.175 121.104 119.914 0.024 0.000 2.453 325 V HA -0.207 3.912 4.120 -0.001 0.000 0.252 325 V C 2.212 178.266 176.094 -0.066 0.000 1.068 325 V CA 2.405 64.697 62.300 -0.013 0.000 1.070 325 V CB -0.623 31.162 31.823 -0.063 0.000 0.664 325 V HN 0.609 nan 8.190 nan 0.000 0.461 326 S N -1.074 114.591 115.700 -0.059 0.000 2.593 326 S HA 0.045 4.514 4.470 -0.001 0.000 0.217 326 S C 1.043 175.616 174.600 -0.045 0.000 0.966 326 S CA 0.234 58.383 58.200 -0.086 0.000 0.914 326 S CB -0.009 63.152 63.200 -0.064 0.000 0.776 326 S HN 0.522 nan 8.310 nan 0.000 0.523 327 S N 3.550 119.262 115.700 0.021 0.000 2.546 327 S HA 0.070 4.539 4.470 -0.001 0.000 0.290 327 S C -1.210 173.494 174.600 0.174 0.000 1.290 327 S CA -1.185 57.078 58.200 0.106 0.000 1.069 327 S CB 0.722 64.015 63.200 0.156 0.000 0.846 327 S HN 0.174 nan 8.310 nan 0.000 0.495 328 P HA -0.080 nan 4.420 nan 0.000 0.234 328 P C -0.101 177.570 177.300 0.619 0.000 1.167 328 P CA 0.682 64.076 63.100 0.490 0.000 0.763 328 P CB -0.216 31.699 31.700 0.358 0.000 0.835 329 H N 0.363 119.631 119.070 0.330 0.000 2.911 329 H HA 0.146 4.701 4.556 -0.001 0.000 0.273 329 H C 1.408 176.880 175.328 0.240 0.000 1.157 329 H CA -0.621 55.578 56.048 0.252 0.000 1.402 329 H CB -0.223 29.585 29.762 0.076 0.000 1.463 329 H HN -0.101 nan 8.280 nan 0.000 0.475 330 F N 2.345 122.398 119.950 0.172 0.000 2.043 330 F HA -0.327 4.199 4.527 -0.001 0.000 0.297 330 F C 1.825 177.731 175.800 0.177 0.000 1.118 330 F CA 1.457 59.548 58.000 0.151 0.000 1.202 330 F CB -0.551 38.455 39.000 0.010 0.000 0.965 330 F HN 0.500 nan 8.300 nan 0.000 0.482 331 Q N 0.745 120.077 119.800 -0.779 0.000 2.217 331 Q HA -0.175 4.165 4.340 -0.001 0.000 0.209 331 Q C 2.429 178.489 176.000 0.101 0.000 0.988 331 Q CA 2.131 57.775 55.803 -0.266 0.000 0.878 331 Q CB -0.687 27.851 28.738 -0.334 0.000 0.909 331 Q HN 0.552 nan 8.270 nan 0.000 0.424 332 V N 0.702 120.760 119.914 0.239 0.000 2.256 332 V HA -0.179 3.940 4.120 -0.001 0.000 0.240 332 V C 2.369 178.581 176.094 0.195 0.000 1.036 332 V CA 1.529 63.939 62.300 0.183 0.000 1.008 332 V CB -1.223 30.696 31.823 0.159 0.000 0.648 332 V HN 0.366 nan 8.190 nan 0.000 0.453 333 A N -0.015 122.924 122.820 0.199 0.000 1.896 333 A HA -0.373 3.946 4.320 -0.001 0.000 0.220 333 A C 2.205 179.896 177.584 0.179 0.000 1.206 333 A CA 2.709 54.838 52.037 0.154 0.000 0.647 333 A CB -0.757 18.315 19.000 0.120 0.000 0.828 333 A HN 0.684 nan 8.150 nan 0.000 0.455 334 E N -0.940 119.386 120.200 0.209 0.000 2.002 334 E HA -0.315 4.034 4.350 -0.001 0.000 0.205 334 E C 2.211 178.957 176.600 0.245 0.000 1.020 334 E CA 1.685 58.215 56.400 0.216 0.000 0.856 334 E CB -0.224 29.609 29.700 0.221 0.000 0.788 334 E HN 0.371 nan 8.360 nan 0.000 0.477 335 R N 0.402 121.024 120.500 0.203 0.000 2.198 335 R HA -0.229 4.111 4.340 -0.001 0.000 0.258 335 R C 1.859 178.413 176.300 0.423 0.000 1.173 335 R CA 1.942 58.195 56.100 0.254 0.000 0.991 335 R CB -0.794 29.630 30.300 0.207 0.000 0.879 335 R HN 0.339 nan 8.270 nan 0.000 0.460 336 A N -0.377 122.654 122.820 0.351 0.000 1.854 336 A HA -0.036 4.284 4.320 -0.001 0.000 0.214 336 A C 1.935 179.830 177.584 0.519 0.000 1.192 336 A CA 1.040 53.264 52.037 0.311 0.000 0.611 336 A CB -0.611 18.490 19.000 0.168 0.000 0.832 336 A HN 0.279 nan 8.150 nan 0.000 0.442 337 L N -1.383 120.103 121.223 0.439 0.000 2.137 337 L HA -0.191 4.148 4.340 -0.001 0.000 0.213 337 L C 2.181 179.496 176.870 0.741 0.000 1.085 337 L CA 1.626 56.730 54.840 0.439 0.000 0.760 337 L CB -1.333 40.858 42.059 0.219 0.000 0.893 337 L HN 0.554 nan 8.230 nan 0.000 0.434 338 Y N -2.073 118.519 120.300 0.487 0.000 2.651 338 Y HA -0.246 4.303 4.550 -0.001 0.000 0.296 338 Y C 2.007 178.189 175.900 0.470 0.000 1.150 338 Y CA 0.731 59.083 58.100 0.420 0.000 1.348 338 Y CB -0.446 38.192 38.460 0.297 0.000 0.983 338 Y HN 0.207 nan 8.280 nan 0.000 0.555 339 Y N -2.137 118.420 120.300 0.428 0.000 2.483 339 Y HA -0.269 4.280 4.550 -0.001 0.000 0.291 339 Y C 1.800 177.657 175.900 -0.072 0.000 1.143 339 Y CA 0.798 58.950 58.100 0.086 0.000 1.289 339 Y CB -0.588 37.774 38.460 -0.164 0.000 0.983 339 Y HN 0.266 nan 8.280 nan 0.000 0.556 340 W N -0.122 121.307 121.300 0.215 0.000 2.937 340 W HA -0.060 4.599 4.660 -0.001 0.000 0.245 340 W C 0.662 177.181 176.519 0.001 0.000 1.306 340 W CA 0.447 57.862 57.345 0.117 0.000 1.470 340 W CB -0.146 29.407 29.460 0.155 0.000 1.132 340 W HN 0.159 nan 8.180 nan 0.000 0.675 341 N N 0.369 119.098 118.700 0.047 0.000 2.280 341 N HA -0.051 4.689 4.740 -0.001 0.000 0.192 341 N C 0.108 175.577 175.510 -0.070 0.000 1.109 341 N CA 0.336 53.347 53.050 -0.064 0.000 0.855 341 N CB -0.216 38.119 38.487 -0.252 0.000 0.974 341 N HN -0.019 nan 8.380 nan 0.000 0.482 342 N N 1.928 120.587 118.700 -0.068 0.000 2.420 342 N HA 0.044 4.784 4.740 -0.001 0.000 0.249 342 N C 0.705 176.182 175.510 -0.055 0.000 1.033 342 N CA 0.123 53.133 53.050 -0.067 0.000 0.944 342 N CB 1.179 39.605 38.487 -0.102 0.000 1.113 342 N HN 0.096 nan 8.380 nan 0.000 0.502 343 E N 2.473 122.661 120.200 -0.019 0.000 2.038 343 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 343 E C 0.777 177.390 176.600 0.021 0.000 1.000 343 E CA 1.405 57.801 56.400 -0.006 0.000 0.803 343 E CB -0.206 29.500 29.700 0.010 0.000 0.750 343 E HN 0.657 nan 8.360 nan 0.000 0.448 344 Y N 1.410 121.647 120.300 -0.105 0.000 2.256 344 Y HA -0.199 4.350 4.550 -0.001 0.000 0.288 344 Y C 1.949 177.742 175.900 -0.178 0.000 1.155 344 Y CA 1.010 59.035 58.100 -0.124 0.000 1.203 344 Y CB -0.250 38.150 38.460 -0.101 0.000 0.980 344 Y HN -0.003 nan 8.280 nan 0.000 0.530 345 I N -1.268 119.152 120.570 -0.250 0.000 2.193 345 I HA -0.311 3.859 4.170 -0.001 0.000 0.240 345 I C 2.288 178.185 176.117 -0.366 0.000 1.084 345 I CA 0.908 61.981 61.300 -0.378 0.000 1.365 345 I CB -0.344 37.527 38.000 -0.216 0.000 1.064 345 I HN 0.148 nan 8.210 nan 0.000 0.410 346 M N 0.235 119.676 119.600 -0.265 0.000 2.144 346 M HA -0.229 4.250 4.480 -0.001 0.000 0.260 346 M C 2.616 178.772 176.300 -0.240 0.000 1.067 346 M CA 1.779 56.926 55.300 -0.254 0.000 1.095 346 M CB -1.429 31.074 32.600 -0.161 0.000 1.365 346 M HN 0.288 nan 8.290 nan 0.000 0.406 347 S N 0.538 116.114 115.700 -0.206 0.000 2.351 347 S HA -0.143 4.327 4.470 -0.001 0.000 0.220 347 S C 2.026 176.463 174.600 -0.271 0.000 1.035 347 S CA 1.268 59.368 58.200 -0.166 0.000 1.031 347 S CB -0.295 62.872 63.200 -0.055 0.000 0.928 347 S HN 0.495 nan 8.310 nan 0.000 0.433 348 L N 0.918 121.843 121.223 -0.497 0.000 2.079 348 L HA -0.072 4.268 4.340 -0.001 0.000 0.210 348 L C 2.465 178.999 176.870 -0.560 0.000 1.081 348 L CA 1.339 55.735 54.840 -0.740 0.000 0.752 348 L CB -0.528 40.630 42.059 -1.501 0.000 0.896 348 L HN 0.410 nan 8.230 nan 0.000 0.433 349 I N -1.400 118.906 120.570 -0.439 0.000 2.394 349 I HA -0.253 3.917 4.170 -0.001 0.000 0.251 349 I C 2.746 178.762 176.117 -0.169 0.000 1.136 349 I CA 1.008 62.153 61.300 -0.259 0.000 1.425 349 I CB -0.284 37.551 38.000 -0.275 0.000 1.079 349 I HN 0.226 nan 8.210 nan 0.000 0.425 350 S N 0.770 116.364 115.700 -0.177 0.000 2.335 350 S HA -0.196 4.273 4.470 -0.001 0.000 0.217 350 S C 1.661 176.225 174.600 -0.059 0.000 1.032 350 S CA 1.319 59.457 58.200 -0.103 0.000 0.985 350 S CB -0.258 62.884 63.200 -0.096 0.000 0.896 350 S HN 0.360 nan 8.310 nan 0.000 0.445 351 D N 1.363 121.720 120.400 -0.073 0.000 2.397 351 D HA -0.060 4.580 4.640 -0.001 0.000 0.219 351 D C 0.531 176.829 176.300 -0.003 0.000 0.975 351 D CA 0.753 54.733 54.000 -0.034 0.000 0.940 351 D CB -0.181 40.594 40.800 -0.042 0.000 0.884 351 D HN 0.413 nan 8.370 nan 0.000 0.505 352 N N -1.358 117.342 118.700 -0.001 0.000 2.142 352 N HA 0.105 4.844 4.740 -0.001 0.000 0.233 352 N C 1.151 176.671 175.510 0.017 0.000 1.335 352 N CA 0.082 53.148 53.050 0.028 0.000 0.837 352 N CB 0.883 39.424 38.487 0.089 0.000 1.238 352 N HN -0.057 nan 8.380 nan 0.000 0.501 353 A N 1.214 124.045 122.820 0.018 0.000 2.009 353 A HA -0.212 4.108 4.320 -0.001 0.000 0.222 353 A C 2.348 179.976 177.584 0.074 0.000 1.175 353 A CA 2.230 54.309 52.037 0.070 0.000 0.651 353 A CB -0.451 18.602 19.000 0.089 0.000 0.815 353 A HN 0.324 nan 8.150 nan 0.000 0.459 354 A N -0.779 122.064 122.820 0.038 0.000 1.873 354 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 354 A C 2.173 179.759 177.584 0.004 0.000 1.193 354 A CA 2.041 54.089 52.037 0.019 0.000 0.629 354 A CB -0.349 18.656 19.000 0.009 0.000 0.826 354 A HN 0.400 nan 8.150 nan 0.000 0.447 355 K N -0.915 119.483 120.400 -0.004 0.000 2.211 355 K HA 0.213 4.533 4.320 -0.001 0.000 0.201 355 K C 1.899 178.483 176.600 -0.027 0.000 1.052 355 K CA 0.683 56.958 56.287 -0.020 0.000 0.973 355 K CB -0.227 32.256 32.500 -0.028 0.000 0.766 355 K HN 0.601 nan 8.250 nan 0.000 0.466 356 I N 0.867 121.417 120.570 -0.034 0.000 2.235 356 I HA -0.236 3.934 4.170 -0.001 0.000 0.241 356 I C 2.265 178.414 176.117 0.053 0.000 1.085 356 I CA 0.414 61.677 61.300 -0.061 0.000 1.378 356 I CB -0.250 37.615 38.000 -0.226 0.000 1.076 356 I HN 0.016 nan 8.210 nan 0.000 0.415 357 L N 3.180 124.488 121.223 0.142 0.000 2.021 357 L HA -0.147 4.193 4.340 -0.001 0.000 0.215 357 L C -0.489 176.355 176.870 -0.044 0.000 1.074 357 L CA 2.513 57.402 54.840 0.082 0.000 0.760 357 L CB -2.093 40.063 42.059 0.161 0.000 0.889 357 L HN 0.113 nan 8.230 nan 0.000 0.433 358 P HA -0.152 nan 4.420 nan 0.000 0.225 358 P C 2.066 179.361 177.300 -0.008 0.000 1.148 358 P CA 1.476 64.537 63.100 -0.065 0.000 0.779 358 P CB 0.002 31.657 31.700 -0.073 0.000 0.780 359 I N -1.390 119.187 120.570 0.012 0.000 2.400 359 I HA -0.109 4.061 4.170 -0.001 0.000 0.248 359 I C 2.583 178.726 176.117 0.044 0.000 1.109 359 I CA 1.024 62.346 61.300 0.037 0.000 1.425 359 I CB -0.426 37.614 38.000 0.068 0.000 1.094 359 I HN -0.138 nan 8.210 nan 0.000 0.425 360 M N -0.184 119.444 119.600 0.047 0.000 2.160 360 M HA -0.103 4.377 4.480 -0.001 0.000 0.264 360 M C 2.379 178.592 176.300 -0.146 0.000 1.073 360 M CA 1.471 56.772 55.300 0.002 0.000 1.142 360 M CB -1.104 31.528 32.600 0.053 0.000 1.358 360 M HN 0.114 nan 8.290 nan 0.000 0.422 361 F N 2.966 122.704 119.950 -0.354 0.000 2.054 361 F HA -0.278 4.248 4.527 -0.001 0.000 0.294 361 F C -0.611 174.971 175.800 -0.364 0.000 1.126 361 F CA 3.109 60.849 58.000 -0.434 0.000 1.226 361 F CB -1.894 36.825 39.000 -0.467 0.000 0.947 361 F HN 0.112 nan 8.300 nan 0.000 0.509 362 P HA -0.217 nan 4.420 nan 0.000 0.218 362 P C 1.479 178.631 177.300 -0.246 0.000 1.146 362 P CA 2.529 65.523 63.100 -0.176 0.000 0.820 362 P CB -0.443 31.291 31.700 0.056 0.000 0.778 363 S N -1.452 114.114 115.700 -0.224 0.000 2.470 363 S HA 0.069 4.539 4.470 -0.001 0.000 0.222 363 S C 2.080 176.504 174.600 -0.293 0.000 1.024 363 S CA 0.024 58.103 58.200 -0.201 0.000 0.931 363 S CB -1.127 61.995 63.200 -0.129 0.000 0.791 363 S HN 0.089 nan 8.310 nan 0.000 0.513 364 L N -0.831 120.147 121.223 -0.410 0.000 2.127 364 L HA 0.200 4.540 4.340 -0.001 0.000 0.203 364 L C 2.496 179.048 176.870 -0.530 0.000 1.080 364 L CA 1.175 55.744 54.840 -0.452 0.000 0.768 364 L CB -0.574 41.185 42.059 -0.500 0.000 0.924 364 L HN 0.296 nan 8.230 nan 0.000 0.444 365 Y N 1.198 120.941 120.300 -0.929 0.000 2.439 365 Y HA -0.043 4.507 4.550 -0.001 0.000 0.292 365 Y C 1.676 177.176 175.900 -0.666 0.000 1.130 365 Y CA 0.214 57.739 58.100 -0.958 0.000 1.254 365 Y CB 0.107 37.596 38.460 -1.617 0.000 1.000 365 Y HN 0.012 nan 8.280 nan 0.000 0.554 366 R N 2.559 122.818 120.500 -0.402 0.000 2.501 366 R HA -0.131 4.209 4.340 -0.001 0.000 0.319 366 R C -0.420 175.749 176.300 -0.218 0.000 0.913 366 R CA 0.017 55.996 56.100 -0.203 0.000 1.104 366 R CB -0.153 30.056 30.300 -0.151 0.000 0.901 366 R HN 0.332 nan 8.270 nan 0.000 0.407 367 N N 3.535 122.159 118.700 -0.127 0.000 1.888 367 N HA -0.138 4.602 4.740 -0.001 0.000 0.277 367 N C 0.006 175.362 175.510 -0.256 0.000 1.346 367 N CA 0.889 53.839 53.050 -0.167 0.000 1.019 367 N CB 0.103 38.559 38.487 -0.052 0.000 1.426 367 N HN 0.515 nan 8.380 nan 0.000 0.472 368 S N 1.272 116.701 115.700 -0.452 0.000 2.595 368 S HA -0.076 4.394 4.470 -0.001 0.000 0.235 368 S C 1.249 175.524 174.600 -0.541 0.000 0.974 368 S CA 0.621 58.478 58.200 -0.571 0.000 0.942 368 S CB 0.159 62.852 63.200 -0.844 0.000 0.766 368 S HN 0.511 nan 8.310 nan 0.000 0.536 369 K N 0.770 120.960 120.400 -0.349 0.000 2.437 369 K HA 0.140 4.460 4.320 -0.001 0.000 0.198 369 K C 1.080 177.672 176.600 -0.013 0.000 1.024 369 K CA 0.319 56.553 56.287 -0.088 0.000 1.148 369 K CB 0.097 32.590 32.500 -0.012 0.000 0.860 369 K HN 0.202 nan 8.250 nan 0.000 0.515 370 T N -0.454 114.084 114.554 -0.026 0.000 2.983 370 T HA -0.051 4.299 4.350 -0.001 0.000 0.250 370 T C 0.632 175.406 174.700 0.123 0.000 1.037 370 T CA 0.141 62.266 62.100 0.041 0.000 1.142 370 T CB -0.148 68.736 68.868 0.026 0.000 0.876 370 T HN 0.342 nan 8.240 nan 0.000 0.455 371 H N 1.088 120.138 119.070 -0.033 0.000 3.073 371 H HA -0.085 4.470 4.556 -0.001 0.000 0.340 371 H C 1.220 176.512 175.328 -0.059 0.000 1.054 371 H CA 0.029 56.037 56.048 -0.067 0.000 1.372 371 H CB 0.375 30.019 29.762 -0.197 0.000 1.314 371 H HN 0.512 nan 8.280 nan 0.000 0.603 372 W N 3.727 124.951 121.300 -0.127 0.000 2.584 372 W HA -0.060 4.599 4.660 -0.001 0.000 0.264 372 W C 0.063 176.441 176.519 -0.235 0.000 1.264 372 W CA -0.122 57.130 57.345 -0.154 0.000 1.306 372 W CB -0.419 28.954 29.460 -0.146 0.000 1.110 372 W HN 0.411 nan 8.180 nan 0.000 0.606 373 N N 2.605 120.360 118.700 -1.575 0.000 2.602 373 N HA 0.199 4.938 4.740 -0.001 0.000 0.238 373 N C 0.168 175.345 175.510 -0.556 0.000 1.084 373 N CA 0.220 52.461 53.050 -1.348 0.000 0.952 373 N CB 0.524 37.862 38.487 -1.915 0.000 1.244 373 N HN 0.108 nan 8.380 nan 0.000 0.512 374 K N 1.802 122.018 120.400 -0.307 0.000 2.360 374 K HA 0.093 4.413 4.320 -0.001 0.000 0.225 374 K C 0.773 177.296 176.600 -0.129 0.000 1.246 374 K CA 0.370 56.574 56.287 -0.139 0.000 1.198 374 K CB -0.775 31.673 32.500 -0.087 0.000 1.348 374 K HN 0.665 nan 8.250 nan 0.000 0.232 375 T N -1.210 113.274 114.554 -0.117 0.000 3.231 375 T HA 0.099 4.448 4.350 -0.001 0.000 0.269 375 T C 1.512 176.206 174.700 -0.011 0.000 0.849 375 T CA 0.646 62.697 62.100 -0.081 0.000 0.837 375 T CB -0.233 68.555 68.868 -0.134 0.000 1.254 375 T HN 0.610 nan 8.240 nan 0.000 0.640 376 I N -1.129 119.458 120.570 0.028 0.000 2.585 376 I HA 0.198 4.368 4.170 -0.001 0.000 0.254 376 I C 2.166 178.334 176.117 0.085 0.000 1.129 376 I CA 1.091 62.430 61.300 0.065 0.000 1.455 376 I CB -0.569 37.479 38.000 0.079 0.000 1.111 376 I HN 0.283 nan 8.210 nan 0.000 0.433 377 H N 1.445 120.498 119.070 -0.027 0.000 2.321 377 H HA -0.174 4.382 4.556 -0.001 0.000 0.295 377 H C 2.304 177.635 175.328 0.006 0.000 1.102 377 H CA 1.699 57.730 56.048 -0.028 0.000 1.266 377 H CB -0.135 29.611 29.762 -0.025 0.000 1.363 377 H HN 0.489 nan 8.280 nan 0.000 0.492 378 G N 0.256 109.123 108.800 0.112 0.000 2.402 378 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 378 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 378 G C 1.753 176.691 174.900 0.064 0.000 1.162 378 G CA 0.707 45.811 45.100 0.006 0.000 0.777 378 G HN 0.344 nan 8.290 nan 0.000 0.539 379 L N 0.039 121.304 121.223 0.070 0.000 2.083 379 L HA 0.003 4.342 4.340 -0.001 0.000 0.209 379 L C 2.808 179.709 176.870 0.052 0.000 1.083 379 L CA 0.724 55.612 54.840 0.080 0.000 0.752 379 L CB -0.189 41.926 42.059 0.094 0.000 0.899 379 L HN 0.218 nan 8.230 nan 0.000 0.433 380 I N -1.752 118.838 120.570 0.034 0.000 2.163 380 I HA -0.357 3.813 4.170 -0.001 0.000 0.240 380 I C 2.425 178.553 176.117 0.018 0.000 1.081 380 I CA 1.456 62.723 61.300 -0.054 0.000 1.353 380 I CB -0.415 37.528 38.000 -0.095 0.000 1.054 380 I HN 0.208 nan 8.210 nan 0.000 0.407 381 Y N 1.944 122.233 120.300 -0.017 0.000 2.040 381 Y HA -0.448 4.102 4.550 -0.001 0.000 0.275 381 Y C 2.552 178.447 175.900 -0.008 0.000 1.171 381 Y CA 2.284 60.384 58.100 -0.001 0.000 1.123 381 Y CB -0.482 37.990 38.460 0.019 0.000 0.963 381 Y HN 0.219 nan 8.280 nan 0.000 0.493 382 N N 0.043 118.983 118.700 0.400 0.000 2.133 382 N HA -0.310 4.430 4.740 -0.001 0.000 0.193 382 N C 1.823 177.442 175.510 0.181 0.000 1.012 382 N CA 1.100 54.311 53.050 0.269 0.000 0.871 382 N CB -0.304 38.263 38.487 0.133 0.000 1.011 382 N HN 0.563 nan 8.380 nan 0.000 0.435 383 A N 1.124 123.962 122.820 0.029 0.000 1.872 383 A HA -0.029 4.290 4.320 -0.001 0.000 0.214 383 A C 2.287 179.969 177.584 0.163 0.000 1.187 383 A CA 0.597 52.538 52.037 -0.159 0.000 0.614 383 A CB -0.687 17.869 19.000 -0.740 0.000 0.826 383 A HN 0.287 nan 8.150 nan 0.000 0.442 384 L N -0.455 120.822 121.223 0.090 0.000 1.990 384 L HA -0.272 4.068 4.340 -0.001 0.000 0.213 384 L C 2.665 179.729 176.870 0.323 0.000 1.072 384 L CA 2.175 57.167 54.840 0.253 0.000 0.755 384 L CB -0.442 41.654 42.059 0.062 0.000 0.889 384 L HN 0.468 nan 8.230 nan 0.000 0.432 385 K N 0.297 120.746 120.400 0.081 0.000 2.015 385 K HA -0.259 4.060 4.320 -0.001 0.000 0.216 385 K C 2.084 178.761 176.600 0.129 0.000 1.052 385 K CA 1.875 58.184 56.287 0.038 0.000 0.937 385 K CB -0.335 32.286 32.500 0.201 0.000 0.719 385 K HN 0.169 nan 8.250 nan 0.000 0.446 386 L N 0.016 121.369 121.223 0.215 0.000 2.263 386 L HA -0.198 4.142 4.340 -0.001 0.000 0.216 386 L C 2.149 179.118 176.870 0.164 0.000 1.111 386 L CA 1.071 56.023 54.840 0.188 0.000 0.773 386 L CB -0.292 41.920 42.059 0.255 0.000 0.906 386 L HN 0.190 nan 8.230 nan 0.000 0.439 387 F N -1.064 119.041 119.950 0.259 0.000 2.234 387 F HA -0.118 4.409 4.527 -0.001 0.000 0.296 387 F C 2.382 178.339 175.800 0.263 0.000 1.089 387 F CA 1.031 59.240 58.000 0.349 0.000 1.343 387 F CB -0.234 39.102 39.000 0.561 0.000 1.040 387 F HN -0.035 nan 8.300 nan 0.000 0.498 388 M N -0.361 119.349 119.600 0.184 0.000 2.067 388 M HA -0.199 4.280 4.480 -0.001 0.000 0.260 388 M C 0.878 177.189 176.300 0.018 0.000 1.069 388 M CA 1.597 56.846 55.300 -0.084 0.000 1.117 388 M CB -0.612 31.734 32.600 -0.423 0.000 1.334 388 M HN -0.049 nan 8.290 nan 0.000 0.407 389 E N 0.190 120.400 120.200 0.017 0.000 2.888 389 E HA -0.038 4.311 4.350 -0.001 0.000 0.271 389 E C 0.814 177.429 176.600 0.025 0.000 1.527 389 E CA 0.114 56.525 56.400 0.019 0.000 1.700 389 E CB -0.250 29.462 29.700 0.019 0.000 1.410 389 E HN 0.460 nan 8.360 nan 0.000 0.445 390 M N 0.046 119.675 119.600 0.048 0.000 1.848 390 M HA 0.087 4.567 4.480 -0.001 0.000 0.328 390 M C -0.914 175.424 176.300 0.064 0.000 0.897 390 M CA 0.166 55.485 55.300 0.032 0.000 1.130 390 M CB 1.343 33.939 32.600 -0.006 0.000 2.171 390 M HN -0.019 nan 8.290 nan 0.000 0.762 391 N N 0.781 119.546 118.700 0.108 0.000 4.036 391 N HA 0.023 4.762 4.740 -0.001 0.000 0.178 391 N C -0.405 175.194 175.510 0.148 0.000 1.378 391 N CA 0.060 53.178 53.050 0.112 0.000 0.851 391 N CB 0.717 39.276 38.487 0.119 0.000 1.714 391 N HN 0.142 nan 8.380 nan 0.000 0.771 392 Q N 1.821 121.678 119.800 0.094 0.000 2.030 392 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 392 Q C 1.164 177.237 176.000 0.123 0.000 0.986 392 Q CA 1.551 57.407 55.803 0.089 0.000 0.843 392 Q CB 0.155 28.918 28.738 0.041 0.000 0.904 392 Q HN 0.595 nan 8.270 nan 0.000 0.420 393 K N 0.271 120.721 120.400 0.083 0.000 1.981 393 K HA -0.202 4.118 4.320 -0.001 0.000 0.228 393 K C 2.349 178.991 176.600 0.070 0.000 1.050 393 K CA 1.608 57.933 56.287 0.063 0.000 1.001 393 K CB -0.682 31.841 32.500 0.039 0.000 0.738 393 K HN 0.137 nan 8.250 nan 0.000 0.447 394 L N -0.033 121.227 121.223 0.062 0.000 2.040 394 L HA -0.312 4.027 4.340 -0.001 0.000 0.228 394 L C 2.501 179.361 176.870 -0.016 0.000 1.092 394 L CA 1.787 56.639 54.840 0.019 0.000 0.805 394 L CB -0.659 41.431 42.059 0.051 0.000 0.905 394 L HN 0.232 nan 8.230 nan 0.000 0.443 395 F N 0.967 120.896 119.950 -0.036 0.000 2.043 395 F HA -0.356 4.171 4.527 -0.001 0.000 0.297 395 F C 2.521 178.241 175.800 -0.134 0.000 1.118 395 F CA 2.205 60.174 58.000 -0.052 0.000 1.202 395 F CB -0.270 38.790 39.000 0.100 0.000 0.965 395 F HN 0.210 nan 8.300 nan 0.000 0.482 396 D N 0.076 120.633 120.400 0.262 0.000 2.104 396 D HA -0.211 4.428 4.640 -0.001 0.000 0.194 396 D C 1.859 178.139 176.300 -0.032 0.000 0.994 396 D CA 1.718 55.802 54.000 0.140 0.000 0.830 396 D CB -0.660 40.208 40.800 0.112 0.000 0.959 396 D HN 0.419 nan 8.370 nan 0.000 0.452 397 D N 0.381 120.742 120.400 -0.065 0.000 2.149 397 D HA -0.118 4.522 4.640 -0.001 0.000 0.198 397 D C 2.257 178.414 176.300 -0.238 0.000 0.990 397 D CA 0.619 54.549 54.000 -0.116 0.000 0.839 397 D CB -0.288 40.460 40.800 -0.087 0.000 0.948 397 D HN 0.241 nan 8.370 nan 0.000 0.460 398 C N 0.652 119.693 119.300 -0.431 0.000 2.466 398 C HA -0.069 4.390 4.460 -0.001 0.000 0.278 398 C C 2.906 177.409 174.990 -0.811 0.000 1.288 398 C CA 0.900 59.470 59.018 -0.747 0.000 1.722 398 C CB -0.876 26.079 27.740 -1.309 0.000 2.017 398 C HN 0.406 nan 8.230 nan 0.000 0.488 399 T N 0.396 114.505 114.554 -0.741 0.000 2.746 399 T HA -0.237 4.112 4.350 -0.001 0.000 0.267 399 T C 1.746 176.357 174.700 -0.149 0.000 1.039 399 T CA 1.800 63.690 62.100 -0.351 0.000 1.142 399 T CB -0.370 68.497 68.868 -0.002 0.000 0.866 399 T HN 0.521 nan 8.240 nan 0.000 0.444 400 Q N 1.533 121.255 119.800 -0.130 0.000 2.014 400 Q HA -0.173 4.166 4.340 -0.001 0.000 0.207 400 Q C 2.350 178.298 176.000 -0.087 0.000 0.993 400 Q CA 1.906 57.664 55.803 -0.074 0.000 0.850 400 Q CB -0.447 28.251 28.738 -0.067 0.000 0.916 400 Q HN 0.605 nan 8.270 nan 0.000 0.417 401 Q N -1.005 118.723 119.800 -0.120 0.000 2.030 401 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 401 Q C 1.996 177.944 176.000 -0.086 0.000 0.986 401 Q CA 1.592 57.333 55.803 -0.103 0.000 0.843 401 Q CB -0.472 28.195 28.738 -0.117 0.000 0.904 401 Q HN 0.429 nan 8.270 nan 0.000 0.420 402 F N 1.834 121.661 119.950 -0.205 0.000 2.063 402 F HA -0.280 4.247 4.527 -0.001 0.000 0.298 402 F C 2.035 177.762 175.800 -0.121 0.000 1.109 402 F CA 1.821 59.729 58.000 -0.154 0.000 1.212 402 F CB -0.100 38.796 39.000 -0.174 0.000 0.973 402 F HN -0.114 nan 8.300 nan 0.000 0.480 403 K N 0.030 120.342 120.400 -0.146 0.000 2.063 403 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 403 K C 2.285 178.775 176.600 -0.183 0.000 1.048 403 K CA 1.294 57.490 56.287 -0.151 0.000 0.928 403 K CB -0.608 31.892 32.500 -0.000 0.000 0.713 403 K HN 0.405 nan 8.250 nan 0.000 0.442 404 A N 1.733 124.467 122.820 -0.143 0.000 1.825 404 A HA -0.213 4.106 4.320 -0.001 0.000 0.214 404 A C 1.944 179.438 177.584 -0.149 0.000 1.206 404 A CA 1.565 53.532 52.037 -0.117 0.000 0.609 404 A CB -0.652 18.295 19.000 -0.087 0.000 0.851 404 A HN 0.279 nan 8.150 nan 0.000 0.445 405 E N -0.517 119.581 120.200 -0.170 0.000 2.147 405 E HA -0.246 4.103 4.350 -0.001 0.000 0.199 405 E C 2.041 178.512 176.600 -0.216 0.000 1.005 405 E CA 1.343 57.642 56.400 -0.168 0.000 0.810 405 E CB -0.104 29.502 29.700 -0.156 0.000 0.736 405 E HN 0.428 nan 8.360 nan 0.000 0.460 406 K N 1.190 121.381 120.400 -0.348 0.000 2.211 406 K HA -0.102 4.217 4.320 -0.001 0.000 0.203 406 K C 2.005 178.486 176.600 -0.199 0.000 1.050 406 K CA 0.529 56.599 56.287 -0.363 0.000 0.945 406 K CB -0.161 31.954 32.500 -0.642 0.000 0.732 406 K HN 0.214 nan 8.250 nan 0.000 0.451 407 L N 0.985 122.114 121.223 -0.157 0.000 1.961 407 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 407 L C 2.357 179.181 176.870 -0.076 0.000 1.075 407 L CA 1.442 56.226 54.840 -0.093 0.000 0.749 407 L CB -0.340 41.676 42.059 -0.071 0.000 0.890 407 L HN 0.087 nan 8.230 nan 0.000 0.433 408 K N 0.053 120.408 120.400 -0.075 0.000 2.001 408 K HA -0.292 4.027 4.320 -0.001 0.000 0.223 408 K C 1.745 178.311 176.600 -0.057 0.000 1.055 408 K CA 2.426 58.678 56.287 -0.059 0.000 0.965 408 K CB -0.414 32.050 32.500 -0.059 0.000 0.730 408 K HN 0.429 nan 8.250 nan 0.000 0.449 409 E N 0.215 120.374 120.200 -0.069 0.000 2.448 409 E HA -0.213 4.137 4.350 -0.001 0.000 0.203 409 E C 1.799 178.368 176.600 -0.051 0.000 1.046 409 E CA 0.819 57.184 56.400 -0.059 0.000 0.871 409 E CB 0.081 29.739 29.700 -0.071 0.000 0.790 409 E HN 0.254 nan 8.360 nan 0.000 0.545 410 K N 0.379 120.747 120.400 -0.053 0.000 2.325 410 K HA 0.069 4.389 4.320 -0.001 0.000 0.203 410 K C 2.065 178.648 176.600 -0.029 0.000 1.128 410 K CA -0.125 56.139 56.287 -0.039 0.000 0.931 410 K CB 0.155 32.629 32.500 -0.043 0.000 1.125 410 K HN 0.062 nan 8.250 nan 0.000 0.487 411 L N 1.831 123.035 121.223 -0.032 0.000 1.989 411 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 411 L C 2.091 178.948 176.870 -0.021 0.000 1.071 411 L CA 1.734 56.560 54.840 -0.024 0.000 0.749 411 L CB -0.146 41.898 42.059 -0.026 0.000 0.890 411 L HN 0.176 nan 8.230 nan 0.000 0.431 412 K N -0.924 119.461 120.400 -0.025 0.000 2.007 412 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 412 K C 1.430 178.019 176.600 -0.019 0.000 1.047 412 K CA 0.780 57.054 56.287 -0.022 0.000 0.937 412 K CB -0.155 32.330 32.500 -0.025 0.000 0.718 412 K HN 0.176 nan 8.250 nan 0.000 0.438 413 M N 2.125 121.712 119.600 -0.021 0.000 3.543 413 M HA 0.000 4.480 4.480 -0.001 0.000 0.181 413 M C -0.920 175.372 176.300 -0.013 0.000 1.448 413 M CA 1.085 56.375 55.300 -0.017 0.000 1.587 413 M CB -1.152 31.437 32.600 -0.019 0.000 1.380 413 M HN 0.009 nan 8.290 nan 0.000 0.447 414 K N 0.331 120.724 120.400 -0.012 0.000 2.793 414 K HA 0.288 4.608 4.320 -0.001 0.000 0.269 414 K C -1.026 175.570 176.600 -0.008 0.000 1.124 414 K CA -0.256 56.026 56.287 -0.009 0.000 1.074 414 K CB 1.609 34.104 32.500 -0.008 0.000 1.322 414 K HN 0.081 nan 8.250 nan 0.000 0.532 415 E N 0.000 120.196 120.200 -0.007 0.000 2.725 415 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 415 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 415 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 415 E HN 0.000 nan 8.360 nan 0.000 0.440