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 3dsi_1_B DATA FIRST_RESID 52 DATA SEQUENCE LPIRNIPGNY GLPIVGPIKD RWDYFYDQGA EEFFKSRIRK YNSTVYRVNM DATA SEQUENCE PPGAFIAENP QVVALLDGKS FPVLFDVDKV EKKDLFTGTY MPSTELTGGY DATA SEQUENCE RILSYLDPSE PKHEKLKNLL FFLLKSSRNR IFPEFQATYS ELFDSLEKEL DATA SEQUENCE SLKGKADFGG SSDGTAFNFL ARAFYGTNPA DTKLKADAPG LITKWVLFNL DATA SEQUENCE HPLLSIGLPR VIEEPLIHTF SLPPALVKSD YQRLYEFFLE SAGEILVEAD DATA SEQUENCE KLGISREEAT HNLLFATCFN TWGGMKILFP NMVKRIGRAG HQVHNRLAEE DATA SEQUENCE IRSVIKSNGG ELTMGAIEKM ELTKSVVYEC LRFEPPVTAQ YGRAKKDLVI DATA SEQUENCE ESHDAAFKVK AGEMLYGYQP LATRDPKIFD RADEFVPERF VGEEGEKLLR DATA SEQUENCE HVLWSNGPET ETPTVGNKQC AGKDFVVLVA RLFVIEIFRR YDSFDIEVGT DATA SEQUENCE SPLGSSVNFS SLRKA 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 52 L HA 0.000 nan 4.340 nan 0.000 0.249 52 L C 0.000 176.818 176.870 -0.086 0.000 1.165 52 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 52 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 53 P HA 0.228 nan 4.420 nan 0.000 0.271 53 P C -0.699 176.491 177.300 -0.184 0.000 1.226 53 P CA 0.351 63.385 63.100 -0.110 0.000 0.765 53 P CB 0.545 32.191 31.700 -0.091 0.000 0.835 54 I N 4.259 124.735 120.570 -0.157 0.000 2.452 54 I HA 0.150 4.320 4.170 -0.001 0.000 0.287 54 I C 1.286 177.290 176.117 -0.189 0.000 1.079 54 I CA 0.405 61.587 61.300 -0.197 0.000 1.387 54 I CB 0.151 38.083 38.000 -0.114 0.000 1.404 54 I HN 0.187 nan 8.210 nan 0.000 0.522 55 R N 4.371 124.695 120.500 -0.294 0.000 2.807 55 R HA 0.436 4.776 4.340 -0.001 0.000 0.276 55 R C -0.645 175.669 176.300 0.024 0.000 0.979 55 R CA -1.207 54.804 56.100 -0.148 0.000 0.928 55 R CB 1.264 31.463 30.300 -0.168 0.000 1.191 55 R HN 0.459 nan 8.270 nan 0.000 0.471 56 N N 1.582 120.333 118.700 0.085 0.000 2.454 56 N HA 0.059 4.798 4.740 -0.001 0.000 0.254 56 N C -0.084 175.572 175.510 0.243 0.000 1.228 56 N CA 0.358 53.485 53.050 0.129 0.000 0.900 56 N CB 0.541 39.064 38.487 0.061 0.000 1.089 56 N HN 0.385 nan 8.380 nan 0.000 0.449 57 I N 3.870 124.557 120.570 0.194 0.000 2.517 57 I HA 0.071 4.240 4.170 -0.001 0.000 0.285 57 I C -1.550 174.516 176.117 -0.084 0.000 1.106 57 I CA -1.304 60.019 61.300 0.039 0.000 1.402 57 I CB 0.328 38.281 38.000 -0.078 0.000 1.399 57 I HN 0.264 nan 8.210 nan 0.000 0.535 58 P HA 0.404 nan 4.420 nan 0.000 0.276 58 P C -0.010 176.915 177.300 -0.624 0.000 1.261 58 P CA 0.109 63.033 63.100 -0.293 0.000 0.800 58 P CB 1.049 32.620 31.700 -0.216 0.000 1.066 59 G N 0.176 108.454 108.800 -0.870 0.000 2.619 59 G HA2 0.095 4.054 3.960 -0.001 0.000 0.686 59 G HA3 0.095 4.054 3.960 -0.001 0.000 0.686 59 G C -1.326 173.266 174.900 -0.513 0.000 1.256 59 G CA -0.565 43.944 45.100 -0.984 0.000 0.826 59 G HN 1.040 nan 8.290 nan 0.000 0.619 60 N N -0.985 117.477 118.700 -0.397 0.000 2.494 60 N HA 0.397 5.137 4.740 -0.001 0.000 0.270 60 N C -0.081 175.233 175.510 -0.325 0.000 1.285 60 N CA -1.047 51.773 53.050 -0.383 0.000 0.812 60 N CB 1.050 39.441 38.487 -0.159 0.000 1.557 60 N HN 0.548 nan 8.380 nan 0.000 0.487 61 Y N 0.237 120.532 120.300 -0.009 0.000 2.466 61 Y HA 0.275 4.825 4.550 -0.001 0.000 0.272 61 Y C 1.844 177.735 175.900 -0.016 0.000 1.169 61 Y CA 0.501 58.597 58.100 -0.007 0.000 1.285 61 Y CB 0.015 38.467 38.460 -0.013 0.000 1.078 61 Y HN 0.940 nan 8.280 nan 0.000 0.523 62 G N 1.095 109.946 108.800 0.086 0.000 2.697 62 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.240 62 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.240 62 G C -0.499 174.425 174.900 0.039 0.000 1.346 62 G CA -0.556 44.569 45.100 0.042 0.000 0.887 62 G HN 0.156 nan 8.290 nan 0.000 0.569 63 L N 1.466 122.694 121.223 0.008 0.000 2.452 63 L HA 0.375 4.715 4.340 -0.001 0.000 0.267 63 L C -1.635 175.224 176.870 -0.018 0.000 1.188 63 L CA -1.566 53.271 54.840 -0.005 0.000 0.821 63 L CB 0.423 42.471 42.059 -0.018 0.000 1.102 63 L HN 0.355 nan 8.230 nan 0.000 0.470 64 P HA 0.144 nan 4.420 nan 0.000 0.267 64 P C 0.728 177.985 177.300 -0.071 0.000 1.200 64 P CA 0.050 63.122 63.100 -0.046 0.000 0.772 64 P CB 0.577 32.253 31.700 -0.040 0.000 0.855 65 I N -0.471 120.038 120.570 -0.102 0.000 4.497 65 I HA -0.405 3.764 4.170 -0.001 0.000 0.059 65 I C 1.737 177.763 176.117 -0.152 0.000 0.607 65 I CA 1.723 62.939 61.300 -0.141 0.000 0.958 65 I CB -1.715 36.205 38.000 -0.133 0.000 0.864 65 I HN 0.122 nan 8.210 nan 0.000 0.166 66 V N 1.063 120.902 119.914 -0.125 0.000 2.307 66 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 66 V C 2.481 178.489 176.094 -0.145 0.000 1.045 66 V CA 2.615 64.829 62.300 -0.145 0.000 1.024 66 V CB -1.247 30.517 31.823 -0.099 0.000 0.651 66 V HN 0.703 nan 8.190 nan 0.000 0.449 67 G N 0.830 109.579 108.800 -0.086 0.000 2.480 67 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 67 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 67 G C -0.159 174.705 174.900 -0.060 0.000 1.200 67 G CA 1.240 46.311 45.100 -0.048 0.000 0.782 67 G HN 0.516 nan 8.290 nan 0.000 0.554 68 P HA -0.075 nan 4.420 nan 0.000 0.216 68 P C 1.918 179.116 177.300 -0.171 0.000 1.153 68 P CA 0.744 63.785 63.100 -0.099 0.000 0.858 68 P CB -0.005 31.621 31.700 -0.123 0.000 0.789 69 I N -0.134 120.278 120.570 -0.264 0.000 2.179 69 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 69 I C 2.011 177.768 176.117 -0.600 0.000 1.088 69 I CA 1.678 62.696 61.300 -0.470 0.000 1.357 69 I CB -1.374 36.271 38.000 -0.591 0.000 1.051 69 I HN 0.070 nan 8.210 nan 0.000 0.409 70 K N 0.424 120.582 120.400 -0.402 0.000 2.032 70 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 70 K C 1.730 178.330 176.600 0.001 0.000 1.048 70 K CA 1.571 57.734 56.287 -0.206 0.000 0.927 70 K CB -0.198 32.244 32.500 -0.097 0.000 0.712 70 K HN 0.284 nan 8.250 nan 0.000 0.441 71 D N 0.277 120.687 120.400 0.018 0.000 2.144 71 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 71 D C 1.893 178.241 176.300 0.079 0.000 0.984 71 D CA 0.841 54.946 54.000 0.174 0.000 0.834 71 D CB -0.079 40.841 40.800 0.199 0.000 0.955 71 D HN 0.142 nan 8.370 nan 0.000 0.465 72 R N -0.186 120.288 120.500 -0.042 0.000 2.092 72 R HA -0.129 4.210 4.340 -0.001 0.000 0.231 72 R C 1.973 178.433 176.300 0.268 0.000 1.119 72 R CA 0.906 56.976 56.100 -0.051 0.000 0.970 72 R CB -0.175 30.126 30.300 0.002 0.000 0.864 72 R HN 0.188 nan 8.270 nan 0.000 0.440 73 W N 1.485 122.879 121.300 0.157 0.000 2.381 73 W HA -0.098 4.562 4.660 -0.001 0.000 0.301 73 W C 1.805 178.445 176.519 0.201 0.000 1.205 73 W CA 0.408 57.930 57.345 0.295 0.000 1.285 73 W CB -0.981 28.629 29.460 0.249 0.000 1.133 73 W HN 0.141 nan 8.180 nan 0.000 0.521 74 D N -1.227 119.389 120.400 0.361 0.000 2.104 74 D HA -0.222 4.418 4.640 -0.001 0.000 0.194 74 D C 1.915 178.271 176.300 0.095 0.000 0.994 74 D CA 1.419 55.577 54.000 0.263 0.000 0.830 74 D CB -0.840 40.172 40.800 0.353 0.000 0.959 74 D HN 0.173 nan 8.370 nan 0.000 0.452 75 Y N -0.216 119.878 120.300 -0.343 0.000 2.145 75 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 75 Y C 2.066 177.581 175.900 -0.643 0.000 1.145 75 Y CA 1.679 59.245 58.100 -0.889 0.000 1.148 75 Y CB -0.368 37.206 38.460 -1.477 0.000 0.981 75 Y HN -0.064 nan 8.280 nan 0.000 0.507 76 F N -2.835 116.950 119.950 -0.275 0.000 2.317 76 F HA -0.059 4.468 4.527 -0.000 0.000 0.293 76 F C 1.229 176.656 175.800 -0.622 0.000 1.085 76 F CA 0.798 58.446 58.000 -0.588 0.000 1.390 76 F CB -0.079 38.299 39.000 -1.037 0.000 1.077 76 F HN 0.009 nan 8.300 nan 0.000 0.517 77 Y N -1.516 118.905 120.300 0.201 0.000 2.678 77 Y HA 0.066 4.615 4.550 -0.001 0.000 0.274 77 Y C 1.677 177.611 175.900 0.057 0.000 1.114 77 Y CA -0.259 57.903 58.100 0.103 0.000 1.274 77 Y CB -0.108 38.378 38.460 0.042 0.000 1.438 77 Y HN -0.230 nan 8.280 nan 0.000 0.493 78 D N -0.151 120.384 120.400 0.226 0.000 2.289 78 D HA -0.032 4.607 4.640 -0.001 0.000 0.207 78 D C 1.242 177.594 176.300 0.087 0.000 0.966 78 D CA 1.043 55.131 54.000 0.147 0.000 0.868 78 D CB 0.375 41.276 40.800 0.169 0.000 0.943 78 D HN 0.515 nan 8.370 nan 0.000 0.514 79 Q N -0.766 119.069 119.800 0.058 0.000 2.519 79 Q HA 0.330 4.670 4.340 -0.001 0.000 0.248 79 Q C 0.629 176.599 176.000 -0.049 0.000 0.804 79 Q CA 0.374 56.187 55.803 0.016 0.000 0.979 79 Q CB 2.167 30.932 28.738 0.043 0.000 1.282 79 Q HN 0.142 nan 8.270 nan 0.000 0.558 80 G N 0.903 109.619 108.800 -0.141 0.000 2.733 80 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.686 80 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.686 80 G C 0.463 175.115 174.900 -0.413 0.000 1.373 80 G CA -0.167 44.774 45.100 -0.266 0.000 0.838 80 G HN 0.322 nan 8.290 nan 0.000 0.588 81 A N 0.007 122.453 122.820 -0.624 0.000 1.865 81 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 81 A C 2.181 179.561 177.584 -0.339 0.000 1.191 81 A CA 2.533 54.112 52.037 -0.762 0.000 0.623 81 A CB -0.567 18.075 19.000 -0.596 0.000 0.826 81 A HN 1.188 nan 8.150 nan 0.000 0.444 82 E N -0.744 119.390 120.200 -0.109 0.000 2.051 82 E HA -0.273 4.077 4.350 -0.001 0.000 0.192 82 E C 2.022 178.663 176.600 0.068 0.000 0.991 82 E CA 1.581 58.023 56.400 0.070 0.000 0.799 82 E CB -0.116 29.681 29.700 0.163 0.000 0.748 82 E HN 0.583 nan 8.360 nan 0.000 0.449 83 E N 0.037 120.242 120.200 0.008 0.000 2.107 83 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 83 E C 1.714 178.304 176.600 -0.017 0.000 0.982 83 E CA 0.918 57.323 56.400 0.009 0.000 0.809 83 E CB -0.539 29.160 29.700 -0.002 0.000 0.756 83 E HN 0.357 nan 8.360 nan 0.000 0.459 84 F N -0.061 119.732 119.950 -0.263 0.000 2.063 84 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 84 F C 1.593 177.220 175.800 -0.288 0.000 1.109 84 F CA 1.840 59.620 58.000 -0.366 0.000 1.212 84 F CB -0.381 38.245 39.000 -0.624 0.000 0.973 84 F HN 0.073 nan 8.300 nan 0.000 0.480 85 F N 0.563 120.557 119.950 0.073 0.000 2.149 85 F HA -0.011 4.516 4.527 -0.001 0.000 0.294 85 F C 2.351 178.206 175.800 0.091 0.000 1.095 85 F CA 1.288 59.349 58.000 0.101 0.000 1.276 85 F CB -1.057 38.010 39.000 0.111 0.000 1.023 85 F HN -0.167 nan 8.300 nan 0.000 0.480 86 K N 0.321 120.858 120.400 0.228 0.000 2.057 86 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 86 K C 2.292 178.914 176.600 0.036 0.000 1.049 86 K CA 1.749 58.124 56.287 0.145 0.000 0.931 86 K CB -0.481 32.088 32.500 0.114 0.000 0.714 86 K HN 0.315 nan 8.250 nan 0.000 0.440 87 S N 1.028 116.699 115.700 -0.047 0.000 2.399 87 S HA -0.144 4.326 4.470 -0.001 0.000 0.231 87 S C 1.958 176.403 174.600 -0.258 0.000 1.022 87 S CA 0.911 59.029 58.200 -0.136 0.000 0.983 87 S CB -0.188 62.920 63.200 -0.154 0.000 0.803 87 S HN 0.248 nan 8.310 nan 0.000 0.480 88 R N 0.454 120.756 120.500 -0.330 0.000 2.161 88 R HA 0.335 4.675 4.340 -0.001 0.000 0.213 88 R C 2.235 178.252 176.300 -0.471 0.000 1.055 88 R CA 1.009 56.721 56.100 -0.645 0.000 0.996 88 R CB -0.437 29.340 30.300 -0.872 0.000 0.901 88 R HN 0.439 nan 8.270 nan 0.000 0.456 89 I N 0.664 121.222 120.570 -0.020 0.000 2.163 89 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 89 I C 2.338 178.469 176.117 0.024 0.000 1.085 89 I CA 1.530 62.929 61.300 0.164 0.000 1.347 89 I CB -0.214 37.924 38.000 0.230 0.000 1.044 89 I HN 0.151 nan 8.210 nan 0.000 0.408 90 R N 0.574 121.043 120.500 -0.051 0.000 2.066 90 R HA -0.183 4.156 4.340 -0.001 0.000 0.232 90 R C 2.376 178.589 176.300 -0.145 0.000 1.131 90 R CA 1.295 57.353 56.100 -0.070 0.000 0.955 90 R CB -0.356 29.902 30.300 -0.070 0.000 0.851 90 R HN 0.298 nan 8.270 nan 0.000 0.432 91 K N 0.177 120.390 120.400 -0.312 0.000 2.032 91 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 91 K C 1.324 177.701 176.600 -0.372 0.000 1.048 91 K CA 1.642 57.657 56.287 -0.453 0.000 0.927 91 K CB -0.018 31.995 32.500 -0.812 0.000 0.712 91 K HN 0.166 nan 8.250 nan 0.000 0.441 92 Y N 0.080 120.289 120.300 -0.151 0.000 2.482 92 Y HA 0.179 4.728 4.550 -0.001 0.000 0.270 92 Y C 0.041 175.936 175.900 -0.009 0.000 1.152 92 Y CA 0.051 58.092 58.100 -0.099 0.000 1.292 92 Y CB -0.326 38.042 38.460 -0.154 0.000 1.070 92 Y HN 0.217 nan 8.280 nan 0.000 0.528 93 N N -0.075 118.693 118.700 0.114 0.000 2.735 93 N HA -0.205 4.534 4.740 -0.001 0.000 0.248 93 N C -0.476 175.137 175.510 0.173 0.000 1.083 93 N CA 0.796 53.914 53.050 0.115 0.000 0.703 93 N CB -0.958 37.582 38.487 0.089 0.000 1.005 93 N HN 0.148 nan 8.380 nan 0.000 0.550 94 S N -1.626 114.209 115.700 0.226 0.000 2.533 94 S HA 0.472 4.942 4.470 -0.001 0.000 0.271 94 S C 0.753 175.530 174.600 0.294 0.000 1.143 94 S CA -0.141 58.215 58.200 0.260 0.000 0.891 94 S CB 1.356 64.707 63.200 0.251 0.000 1.105 94 S HN 0.265 nan 8.310 nan 0.000 0.468 95 T N 0.392 115.071 114.554 0.208 0.000 3.107 95 T HA 0.331 4.680 4.350 -0.001 0.000 0.249 95 T C 0.140 174.807 174.700 -0.054 0.000 1.096 95 T CA 0.005 62.191 62.100 0.143 0.000 1.012 95 T CB -0.184 68.770 68.868 0.144 0.000 0.977 95 T HN 0.316 nan 8.240 nan 0.000 0.527 96 V N 2.663 122.479 119.914 -0.164 0.000 2.531 96 V HA 0.710 4.829 4.120 -0.001 0.000 0.301 96 V C -1.020 174.828 176.094 -0.411 0.000 1.034 96 V CA -1.175 60.834 62.300 -0.485 0.000 0.865 96 V CB 0.916 32.197 31.823 -0.904 0.000 0.995 96 V HN 0.610 nan 8.190 nan 0.000 0.424 97 Y N 2.233 122.355 120.300 -0.296 0.000 2.677 97 Y HA 0.714 5.264 4.550 -0.001 0.000 0.334 97 Y C -0.723 175.034 175.900 -0.239 0.000 1.196 97 Y CA -1.755 56.151 58.100 -0.324 0.000 1.059 97 Y CB 1.144 39.423 38.460 -0.302 0.000 1.315 97 Y HN 0.448 nan 8.280 nan 0.000 0.455 98 R N 1.493 121.938 120.500 -0.092 0.000 2.390 98 R HA 0.726 5.065 4.340 -0.001 0.000 0.291 98 R C -1.295 175.003 176.300 -0.004 0.000 1.070 98 R CA -0.929 55.078 56.100 -0.155 0.000 1.014 98 R CB 1.787 31.716 30.300 -0.619 0.000 1.007 98 R HN 0.654 nan 8.270 nan 0.000 0.466 99 V N 2.668 122.721 119.914 0.232 0.000 3.147 99 V HA 0.220 4.339 4.120 -0.001 0.000 0.299 99 V C -1.339 175.011 176.094 0.427 0.000 1.302 99 V CA -0.938 61.557 62.300 0.324 0.000 1.015 99 V CB 2.785 34.879 31.823 0.450 0.000 1.086 99 V HN 0.846 nan 8.190 nan 0.000 0.437 100 N N 5.130 124.043 118.700 0.354 0.000 2.514 100 N HA 0.553 5.292 4.740 -0.001 0.000 0.277 100 N C -0.631 174.928 175.510 0.083 0.000 1.126 100 N CA -0.411 52.754 53.050 0.192 0.000 0.978 100 N CB 0.727 39.283 38.487 0.115 0.000 1.106 100 N HN 0.494 nan 8.380 nan 0.000 0.461 101 M N 2.168 121.730 119.600 -0.063 0.000 2.508 101 M HA 0.479 4.959 4.480 -0.001 0.000 0.327 101 M C -2.309 173.791 176.300 -0.333 0.000 1.160 101 M CA -2.623 52.516 55.300 -0.269 0.000 0.980 101 M CB 1.097 33.557 32.600 -0.233 0.000 1.693 101 M HN 0.304 nan 8.290 nan 0.000 0.452 102 P HA 0.215 nan 4.420 nan 0.000 0.272 102 P C -2.134 175.020 177.300 -0.243 0.000 1.240 102 P CA -0.722 62.125 63.100 -0.421 0.000 0.791 102 P CB -0.154 31.170 31.700 -0.627 0.000 0.978 103 P HA 0.027 nan 4.420 nan 0.000 0.239 103 P C 0.940 178.141 177.300 -0.165 0.000 1.188 103 P CA 0.846 63.834 63.100 -0.186 0.000 0.794 103 P CB -0.050 31.486 31.700 -0.273 0.000 0.937 104 G N 1.218 109.922 108.800 -0.159 0.000 2.634 104 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.309 104 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.309 104 G C 0.824 175.602 174.900 -0.203 0.000 1.265 104 G CA 1.421 46.421 45.100 -0.166 0.000 0.998 104 G HN 0.617 nan 8.290 nan 0.000 0.551 105 A N -2.718 119.934 122.820 -0.281 0.000 5.481 105 A HA -0.119 4.200 4.320 -0.001 0.000 0.318 105 A C 1.222 178.481 177.584 -0.542 0.000 1.837 105 A CA 3.237 54.994 52.037 -0.466 0.000 0.717 105 A CB -1.338 17.450 19.000 -0.355 0.000 1.349 105 A HN 1.857 nan 8.150 nan 0.000 0.388 106 F N -0.187 119.587 119.950 -0.293 0.000 2.727 106 F HA 0.357 4.884 4.527 -0.001 0.000 0.302 106 F C 1.904 177.616 175.800 -0.146 0.000 1.097 106 F CA 0.698 58.542 58.000 -0.261 0.000 1.330 106 F CB -0.008 38.706 39.000 -0.476 0.000 1.084 106 F HN 0.335 nan 8.300 nan 0.000 0.578 107 I N -0.675 119.879 120.570 -0.027 0.000 2.494 107 I HA 0.084 4.254 4.170 -0.001 0.000 0.250 107 I C 1.228 177.349 176.117 0.007 0.000 1.112 107 I CA 0.250 61.535 61.300 -0.026 0.000 1.438 107 I CB -0.174 37.719 38.000 -0.178 0.000 1.111 107 I HN -0.046 nan 8.210 nan 0.000 0.431 108 A N 0.713 123.512 122.820 -0.035 0.000 2.317 108 A HA 0.336 4.655 4.320 -0.001 0.000 0.327 108 A C 0.768 178.336 177.584 -0.026 0.000 1.178 108 A CA -0.512 51.527 52.037 0.004 0.000 0.817 108 A CB 0.780 19.772 19.000 -0.014 0.000 1.189 108 A HN 0.099 nan 8.150 nan 0.000 0.489 109 E N 0.963 121.157 120.200 -0.009 0.000 2.106 109 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 109 E C -0.054 176.513 176.600 -0.055 0.000 0.984 109 E CA 0.981 57.367 56.400 -0.023 0.000 0.806 109 E CB 0.137 29.830 29.700 -0.011 0.000 0.750 109 E HN 0.593 nan 8.360 nan 0.000 0.458 110 N N -0.096 118.567 118.700 -0.063 0.000 2.558 110 N HA 0.106 4.846 4.740 -0.001 0.000 0.285 110 N C -2.407 173.042 175.510 -0.101 0.000 1.112 110 N CA -1.590 51.404 53.050 -0.094 0.000 0.857 110 N CB 1.788 40.222 38.487 -0.090 0.000 1.376 110 N HN -0.246 nan 8.380 nan 0.000 0.526 111 P HA 0.056 nan 4.420 nan 0.000 0.249 111 P C -0.452 176.777 177.300 -0.119 0.000 1.229 111 P CA 0.369 63.402 63.100 -0.111 0.000 0.788 111 P CB 0.568 32.197 31.700 -0.119 0.000 1.072 112 Q N 0.975 120.630 119.800 -0.241 0.000 2.296 112 Q HA 0.361 4.701 4.340 -0.001 0.000 0.262 112 Q C 0.212 176.134 176.000 -0.130 0.000 0.981 112 Q CA -0.275 55.264 55.803 -0.439 0.000 0.905 112 Q CB 1.616 29.718 28.738 -1.061 0.000 1.186 112 Q HN 0.037 nan 8.270 nan 0.000 0.399 113 V N -0.584 119.400 119.914 0.116 0.000 3.141 113 V HA 0.682 4.801 4.120 -0.001 0.000 0.312 113 V C -0.636 175.590 176.094 0.220 0.000 1.157 113 V CA -0.993 61.401 62.300 0.157 0.000 1.041 113 V CB 2.120 34.030 31.823 0.145 0.000 1.071 113 V HN 0.416 nan 8.190 nan 0.000 0.441 114 V N 2.294 122.274 119.914 0.110 0.000 2.347 114 V HA 0.771 4.890 4.120 -0.001 0.000 0.280 114 V C 0.717 176.780 176.094 -0.052 0.000 1.021 114 V CA 0.140 62.447 62.300 0.012 0.000 0.847 114 V CB 0.956 32.759 31.823 -0.032 0.000 0.990 114 V HN 1.350 nan 8.190 nan 0.000 0.444 115 A N 6.728 129.465 122.820 -0.139 0.000 2.328 115 A HA 0.784 5.104 4.320 -0.001 0.000 0.284 115 A C -0.475 176.898 177.584 -0.352 0.000 1.160 115 A CA -0.350 51.570 52.037 -0.195 0.000 0.818 115 A CB 0.268 19.105 19.000 -0.272 0.000 1.087 115 A HN 0.825 nan 8.150 nan 0.000 0.504 116 L N 3.556 124.594 121.223 -0.308 0.000 2.318 116 L HA 0.377 4.716 4.340 -0.001 0.000 0.277 116 L C -0.409 176.379 176.870 -0.138 0.000 1.008 116 L CA -0.021 54.670 54.840 -0.249 0.000 0.846 116 L CB 0.948 42.837 42.059 -0.282 0.000 1.220 116 L HN 0.685 nan 8.230 nan 0.000 0.423 117 L N 2.966 124.134 121.223 -0.092 0.000 3.288 117 L HA 0.307 4.646 4.340 -0.001 0.000 0.293 117 L C -0.728 176.182 176.870 0.066 0.000 1.294 117 L CA -0.233 54.601 54.840 -0.010 0.000 1.006 117 L CB 0.144 42.188 42.059 -0.024 0.000 1.407 117 L HN 0.661 nan 8.230 nan 0.000 0.592 118 D N -2.891 117.554 120.400 0.075 0.000 2.583 118 D HA 0.366 5.005 4.640 -0.001 0.000 0.248 118 D C 0.877 177.223 176.300 0.076 0.000 1.209 118 D CA -0.524 53.541 54.000 0.108 0.000 0.848 118 D CB 1.327 42.218 40.800 0.152 0.000 1.431 118 D HN -0.092 nan 8.370 nan 0.000 0.436 119 G N -0.543 108.313 108.800 0.093 0.000 2.744 119 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.211 119 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.211 119 G C 1.052 175.972 174.900 0.034 0.000 1.143 119 G CA 0.356 45.498 45.100 0.070 0.000 0.788 119 G HN 0.453 nan 8.290 nan 0.000 0.534 120 K N 0.744 121.062 120.400 -0.138 0.000 2.128 120 K HA -0.010 4.309 4.320 -0.001 0.000 0.202 120 K C 2.744 179.290 176.600 -0.089 0.000 1.050 120 K CA 1.200 57.380 56.287 -0.177 0.000 0.966 120 K CB 0.062 32.280 32.500 -0.470 0.000 0.759 120 K HN 0.341 nan 8.250 nan 0.000 0.454 121 S N -0.081 115.569 115.700 -0.083 0.000 2.406 121 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 121 S C 1.883 176.433 174.600 -0.082 0.000 1.030 121 S CA 0.209 58.371 58.200 -0.062 0.000 0.958 121 S CB -0.660 62.508 63.200 -0.053 0.000 0.811 121 S HN 0.344 nan 8.310 nan 0.000 0.489 122 F N 4.042 123.869 119.950 -0.205 0.000 2.087 122 F HA -0.014 4.513 4.527 -0.001 0.000 0.299 122 F C -1.204 174.301 175.800 -0.492 0.000 1.100 122 F CA 1.420 59.243 58.000 -0.296 0.000 1.226 122 F CB -1.098 37.767 39.000 -0.225 0.000 0.983 122 F HN 0.232 nan 8.300 nan 0.000 0.479 123 P HA -0.134 nan 4.420 nan 0.000 0.226 123 P C 1.803 178.807 177.300 -0.494 0.000 1.146 123 P CA 1.001 63.786 63.100 -0.526 0.000 0.773 123 P CB -0.119 31.584 31.700 0.006 0.000 0.772 124 V N -0.425 119.285 119.914 -0.339 0.000 2.453 124 V HA -0.248 3.872 4.120 -0.001 0.000 0.252 124 V C 2.192 178.098 176.094 -0.314 0.000 1.068 124 V CA 1.649 63.800 62.300 -0.248 0.000 1.070 124 V CB -1.135 30.573 31.823 -0.193 0.000 0.664 124 V HN 0.172 nan 8.190 nan 0.000 0.461 125 L N -1.189 119.696 121.223 -0.564 0.000 2.450 125 L HA -0.111 4.228 4.340 -0.001 0.000 0.224 125 L C 1.990 178.734 176.870 -0.210 0.000 1.149 125 L CA 0.999 55.546 54.840 -0.488 0.000 0.816 125 L CB -0.448 41.148 42.059 -0.771 0.000 0.932 125 L HN 0.318 nan 8.230 nan 0.000 0.449 126 F N -1.638 118.280 119.950 -0.053 0.000 2.698 126 F HA 0.114 4.640 4.527 -0.001 0.000 0.295 126 F C 1.092 176.883 175.800 -0.015 0.000 1.124 126 F CA -0.756 57.235 58.000 -0.014 0.000 1.426 126 F CB -0.404 38.603 39.000 0.012 0.000 1.120 126 F HN -0.079 nan 8.300 nan 0.000 0.583 127 D N 1.241 121.706 120.400 0.108 0.000 2.380 127 D HA 0.121 4.761 4.640 -0.001 0.000 0.230 127 D C 1.446 177.766 176.300 0.033 0.000 1.154 127 D CA 0.083 54.123 54.000 0.067 0.000 0.859 127 D CB 1.400 42.218 40.800 0.030 0.000 1.045 127 D HN 0.089 nan 8.370 nan 0.000 0.495 128 V N 1.500 121.435 119.914 0.036 0.000 2.867 128 V HA -0.139 3.980 4.120 -0.001 0.000 0.260 128 V C 1.218 177.314 176.094 0.003 0.000 1.099 128 V CA 1.254 63.560 62.300 0.012 0.000 1.122 128 V CB -0.218 31.606 31.823 0.002 0.000 0.708 128 V HN 0.286 nan 8.190 nan 0.000 0.490 129 D N 0.729 121.133 120.400 0.008 0.000 2.224 129 D HA -0.038 4.601 4.640 -0.001 0.000 0.205 129 D C 2.147 178.446 176.300 -0.002 0.000 0.965 129 D CA 1.341 55.343 54.000 0.003 0.000 0.852 129 D CB 0.057 40.861 40.800 0.006 0.000 0.947 129 D HN 0.569 nan 8.370 nan 0.000 0.494 130 K N -0.113 120.284 120.400 -0.006 0.000 2.287 130 K HA 0.108 4.427 4.320 -0.001 0.000 0.199 130 K C 0.614 177.203 176.600 -0.019 0.000 1.061 130 K CA 0.215 56.493 56.287 -0.015 0.000 0.976 130 K CB 1.310 33.795 32.500 -0.025 0.000 0.898 130 K HN 0.010 nan 8.250 nan 0.000 0.492 131 V N -0.227 119.676 119.914 -0.019 0.000 2.604 131 V HA 0.397 4.516 4.120 -0.001 0.000 0.305 131 V C -0.683 175.406 176.094 -0.009 0.000 1.043 131 V CA -1.101 61.189 62.300 -0.018 0.000 0.888 131 V CB 1.921 33.725 31.823 -0.032 0.000 0.995 131 V HN 0.087 nan 8.190 nan 0.000 0.429 132 E N 2.822 123.019 120.200 -0.005 0.000 2.331 132 E HA 0.348 4.697 4.350 -0.001 0.000 0.272 132 E C -0.503 176.101 176.600 0.006 0.000 1.036 132 E CA -0.656 55.741 56.400 -0.005 0.000 0.864 132 E CB 0.893 30.591 29.700 -0.003 0.000 1.035 132 E HN 0.662 nan 8.360 nan 0.000 0.408 133 K N 4.114 124.513 120.400 -0.002 0.000 3.205 133 K HA 0.180 4.499 4.320 -0.001 0.000 0.202 133 K C -0.832 175.779 176.600 0.018 0.000 1.160 133 K CA -0.228 56.070 56.287 0.018 0.000 0.995 133 K CB 0.579 33.086 32.500 0.012 0.000 1.041 133 K HN 0.317 nan 8.250 nan 0.000 0.507 134 K N 1.554 121.968 120.400 0.023 0.000 2.307 134 K HA 0.113 4.432 4.320 -0.001 0.000 0.263 134 K C -0.750 175.883 176.600 0.054 0.000 0.973 134 K CA -0.149 56.156 56.287 0.030 0.000 0.846 134 K CB 0.701 33.205 32.500 0.008 0.000 1.100 134 K HN 0.146 nan 8.250 nan 0.000 0.438 135 D N 2.929 123.396 120.400 0.112 0.000 2.870 135 D HA -0.159 4.481 4.640 -0.001 0.000 0.228 135 D C 0.026 176.402 176.300 0.125 0.000 1.147 135 D CA 1.282 55.365 54.000 0.140 0.000 0.757 135 D CB -0.903 39.900 40.800 0.004 0.000 1.091 135 D HN 0.490 nan 8.370 nan 0.000 0.429 136 L N -4.277 117.030 121.223 0.140 0.000 3.333 136 L HA 0.401 4.740 4.340 -0.001 0.000 0.299 136 L C 1.320 178.225 176.870 0.058 0.000 1.256 136 L CA -0.562 54.290 54.840 0.020 0.000 1.037 136 L CB -0.675 41.379 42.059 -0.007 0.000 1.423 136 L HN -0.102 nan 8.230 nan 0.000 0.605 137 F N 2.281 122.193 119.950 -0.062 0.000 2.154 137 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 137 F C 2.037 177.808 175.800 -0.049 0.000 1.087 137 F CA 2.277 60.186 58.000 -0.151 0.000 1.274 137 F CB -0.048 38.579 39.000 -0.622 0.000 1.009 137 F HN 0.379 nan 8.300 nan 0.000 0.485 138 T N -2.353 112.130 114.554 -0.119 0.000 3.092 138 T HA 0.599 4.949 4.350 -0.001 0.000 0.258 138 T C 0.947 175.435 174.700 -0.354 0.000 1.031 138 T CA 0.279 62.232 62.100 -0.244 0.000 0.925 138 T CB -0.151 68.546 68.868 -0.284 0.000 1.036 138 T HN 0.722 nan 8.240 nan 0.000 0.544 139 G N 2.057 110.496 108.800 -0.602 0.000 2.594 139 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 139 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 139 G C 0.762 175.214 174.900 -0.747 0.000 1.163 139 G CA 0.384 44.644 45.100 -1.399 0.000 1.074 139 G HN 0.878 nan 8.290 nan 0.000 0.589 140 T N -0.825 113.465 114.554 -0.440 0.000 3.129 140 T HA 0.486 4.835 4.350 -0.001 0.000 0.251 140 T C 0.526 175.230 174.700 0.006 0.000 1.117 140 T CA 1.570 63.580 62.100 -0.150 0.000 1.034 140 T CB -0.462 68.370 68.868 -0.060 0.000 0.968 140 T HN 1.685 nan 8.240 nan 0.000 0.526 141 Y N -0.751 119.463 120.300 -0.142 0.000 2.609 141 Y HA 0.770 5.320 4.550 -0.001 0.000 0.342 141 Y C -0.910 174.964 175.900 -0.044 0.000 1.058 141 Y CA -2.195 55.858 58.100 -0.077 0.000 1.055 141 Y CB 1.761 40.183 38.460 -0.063 0.000 1.292 141 Y HN 0.020 nan 8.280 nan 0.000 0.476 142 M N 4.071 123.525 119.600 -0.243 0.000 2.321 142 M HA 0.585 5.065 4.480 -0.001 0.000 0.315 142 M C -2.909 173.292 176.300 -0.165 0.000 1.052 142 M CA -1.987 53.105 55.300 -0.347 0.000 0.936 142 M CB 2.089 34.521 32.600 -0.280 0.000 1.639 142 M HN 0.575 nan 8.290 nan 0.000 0.433 143 P HA 0.056 nan 4.420 nan 0.000 0.269 143 P C -0.904 176.384 177.300 -0.020 0.000 1.215 143 P CA -0.102 63.045 63.100 0.077 0.000 0.780 143 P CB 0.662 32.446 31.700 0.140 0.000 0.898 144 S N 0.734 116.470 115.700 0.060 0.000 2.558 144 S HA -0.006 4.463 4.470 -0.001 0.000 0.293 144 S C 1.488 176.068 174.600 -0.034 0.000 1.292 144 S CA 0.406 58.614 58.200 0.013 0.000 1.063 144 S CB -0.288 62.949 63.200 0.062 0.000 0.831 144 S HN 0.628 nan 8.310 nan 0.000 0.499 145 T N 1.882 116.382 114.554 -0.089 0.000 3.051 145 T HA -0.005 4.345 4.350 -0.001 0.000 0.269 145 T C 1.109 175.755 174.700 -0.091 0.000 1.127 145 T CA 0.715 62.750 62.100 -0.109 0.000 1.107 145 T CB -0.252 68.531 68.868 -0.143 0.000 0.898 145 T HN 0.652 nan 8.240 nan 0.000 0.517 146 E N 1.377 121.542 120.200 -0.059 0.000 2.333 146 E HA 0.078 4.427 4.350 -0.001 0.000 0.198 146 E C 1.883 178.442 176.600 -0.069 0.000 1.007 146 E CA 0.438 56.799 56.400 -0.064 0.000 0.845 146 E CB -0.434 29.251 29.700 -0.026 0.000 0.766 146 E HN 0.567 nan 8.360 nan 0.000 0.507 147 L N 0.484 121.714 121.223 0.012 0.000 2.492 147 L HA 0.002 4.341 4.340 -0.001 0.000 0.223 147 L C 1.077 177.958 176.870 0.019 0.000 1.132 147 L CA 1.150 56.055 54.840 0.109 0.000 0.850 147 L CB -0.022 42.208 42.059 0.285 0.000 0.966 147 L HN 0.063 nan 8.230 nan 0.000 0.454 148 T N -4.424 110.093 114.554 -0.061 0.000 3.633 148 T HA 0.411 4.761 4.350 -0.001 0.000 0.278 148 T C 0.967 175.511 174.700 -0.261 0.000 0.991 148 T CA 0.061 62.163 62.100 0.004 0.000 1.036 148 T CB 0.664 69.664 68.868 0.220 0.000 1.148 148 T HN 0.245 nan 8.240 nan 0.000 0.501 149 G N 0.574 109.109 108.800 -0.441 0.000 2.168 149 G HA2 0.076 4.036 3.960 -0.001 0.000 0.257 149 G HA3 0.076 4.036 3.960 -0.001 0.000 0.257 149 G C 1.207 175.914 174.900 -0.322 0.000 0.997 149 G CA 0.528 45.299 45.100 -0.548 0.000 0.708 149 G HN 2.027 nan 8.290 nan 0.000 0.520 150 G N -2.612 106.027 108.800 -0.268 0.000 2.176 150 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.253 150 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.253 150 G C 0.270 174.922 174.900 -0.413 0.000 0.979 150 G CA 0.764 45.674 45.100 -0.316 0.000 0.641 150 G HN 1.270 nan 8.290 nan 0.000 0.530 151 Y N 0.377 120.568 120.300 -0.181 0.000 2.352 151 Y HA 0.639 5.188 4.550 -0.001 0.000 0.326 151 Y C 1.268 177.088 175.900 -0.133 0.000 1.166 151 Y CA -0.801 57.224 58.100 -0.125 0.000 1.182 151 Y CB 0.899 39.304 38.460 -0.091 0.000 1.216 151 Y HN 0.034 nan 8.280 nan 0.000 0.474 152 R N 3.210 123.738 120.500 0.046 0.000 2.220 152 R HA 0.266 4.606 4.340 -0.001 0.000 0.340 152 R C -0.637 175.679 176.300 0.025 0.000 1.076 152 R CA -0.398 55.684 56.100 -0.029 0.000 0.920 152 R CB 0.161 30.436 30.300 -0.042 0.000 1.062 152 R HN 0.464 nan 8.270 nan 0.000 0.469 153 I N 3.454 124.014 120.570 -0.017 0.000 2.882 153 I HA -0.121 4.048 4.170 -0.001 0.000 0.286 153 I C 1.880 177.886 176.117 -0.185 0.000 1.139 153 I CA -0.072 61.139 61.300 -0.149 0.000 1.379 153 I CB 0.450 38.168 38.000 -0.471 0.000 1.410 153 I HN 0.578 nan 8.210 nan 0.000 0.594 154 L N 4.114 125.197 121.223 -0.233 0.000 2.034 154 L HA -0.261 4.079 4.340 -0.001 0.000 0.217 154 L C 2.375 179.085 176.870 -0.267 0.000 1.077 154 L CA 2.026 56.745 54.840 -0.202 0.000 0.769 154 L CB -0.692 41.235 42.059 -0.220 0.000 0.890 154 L HN 0.711 nan 8.230 nan 0.000 0.435 155 S N -1.601 113.753 115.700 -0.576 0.000 2.419 155 S HA -0.185 4.285 4.470 -0.001 0.000 0.235 155 S C 1.492 175.661 174.600 -0.718 0.000 1.019 155 S CA 1.479 59.161 58.200 -0.863 0.000 0.982 155 S CB -0.491 61.604 63.200 -1.841 0.000 0.789 155 S HN 0.636 nan 8.310 nan 0.000 0.490 156 Y N 0.729 120.823 120.300 -0.344 0.000 2.466 156 Y HA 0.354 4.903 4.550 -0.001 0.000 0.272 156 Y C 0.507 176.352 175.900 -0.091 0.000 1.169 156 Y CA -0.195 57.805 58.100 -0.167 0.000 1.285 156 Y CB -0.101 38.249 38.460 -0.184 0.000 1.078 156 Y HN 0.105 nan 8.280 nan 0.000 0.523 157 L N 0.848 122.094 121.223 0.038 0.000 2.292 157 L HA 0.227 4.567 4.340 -0.001 0.000 0.284 157 L C -0.162 176.694 176.870 -0.024 0.000 1.065 157 L CA -0.592 54.276 54.840 0.046 0.000 0.806 157 L CB 0.880 42.995 42.059 0.093 0.000 1.175 157 L HN 0.032 nan 8.230 nan 0.000 0.431 158 D N 3.847 124.211 120.400 -0.060 0.000 2.372 158 D HA 0.125 4.765 4.640 -0.001 0.000 0.243 158 D C -1.689 174.435 176.300 -0.294 0.000 1.121 158 D CA -1.259 52.654 54.000 -0.145 0.000 0.898 158 D CB 1.425 42.180 40.800 -0.075 0.000 1.202 158 D HN 0.237 nan 8.370 nan 0.000 0.428 159 P HA -0.121 nan 4.420 nan 0.000 0.222 159 P C 0.936 178.152 177.300 -0.141 0.000 1.147 159 P CA 0.891 63.678 63.100 -0.521 0.000 0.790 159 P CB 0.000 31.481 31.700 -0.365 0.000 0.780 160 S N -1.384 114.259 115.700 -0.094 0.000 2.474 160 S HA -0.105 4.364 4.470 -0.001 0.000 0.235 160 S C 0.729 175.325 174.600 -0.007 0.000 0.997 160 S CA 0.478 58.659 58.200 -0.032 0.000 0.949 160 S CB -0.927 62.256 63.200 -0.028 0.000 0.766 160 S HN 0.241 nan 8.310 nan 0.000 0.517 161 E N 2.458 122.656 120.200 -0.003 0.000 2.223 161 E HA 0.189 4.538 4.350 -0.001 0.000 0.282 161 E C -1.925 174.711 176.600 0.060 0.000 1.046 161 E CA -2.272 54.144 56.400 0.028 0.000 0.857 161 E CB 0.858 30.577 29.700 0.031 0.000 1.055 161 E HN 0.185 nan 8.360 nan 0.000 0.409 162 P HA -0.211 nan 4.420 nan 0.000 0.217 162 P C 1.041 178.365 177.300 0.040 0.000 1.148 162 P CA 1.108 64.233 63.100 0.041 0.000 0.828 162 P CB 0.276 31.991 31.700 0.025 0.000 0.783 163 K N -1.319 119.104 120.400 0.039 0.000 2.211 163 K HA -0.169 4.151 4.320 -0.001 0.000 0.203 163 K C 2.038 178.642 176.600 0.007 0.000 1.050 163 K CA 1.128 57.425 56.287 0.017 0.000 0.945 163 K CB -0.940 31.574 32.500 0.023 0.000 0.732 163 K HN 0.351 nan 8.250 nan 0.000 0.451 164 H N 1.257 120.303 119.070 -0.041 0.000 2.321 164 H HA -0.103 4.453 4.556 -0.001 0.000 0.300 164 H C 2.109 177.396 175.328 -0.068 0.000 1.087 164 H CA 2.284 58.296 56.048 -0.059 0.000 1.319 164 H CB 0.150 29.885 29.762 -0.044 0.000 1.379 164 H HN 0.329 nan 8.280 nan 0.000 0.501 165 E N 0.405 120.596 120.200 -0.015 0.000 2.051 165 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 165 E C 2.037 178.569 176.600 -0.112 0.000 0.991 165 E CA 1.238 57.603 56.400 -0.059 0.000 0.799 165 E CB 0.033 29.756 29.700 0.038 0.000 0.748 165 E HN 0.513 nan 8.360 nan 0.000 0.449 166 K N 0.167 120.519 120.400 -0.079 0.000 2.032 166 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 166 K C 2.313 178.834 176.600 -0.132 0.000 1.048 166 K CA 1.457 57.694 56.287 -0.083 0.000 0.927 166 K CB -0.149 32.317 32.500 -0.057 0.000 0.712 166 K HN 0.217 nan 8.250 nan 0.000 0.441 167 L N 0.769 121.891 121.223 -0.169 0.000 2.109 167 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 167 L C 2.542 179.236 176.870 -0.293 0.000 1.086 167 L CA 1.003 55.724 54.840 -0.198 0.000 0.760 167 L CB -0.231 41.720 42.059 -0.180 0.000 0.910 167 L HN 0.129 nan 8.230 nan 0.000 0.437 168 K N 0.098 120.241 120.400 -0.428 0.000 2.097 168 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 168 K C 1.964 178.154 176.600 -0.684 0.000 1.050 168 K CA 1.011 56.908 56.287 -0.650 0.000 0.938 168 K CB 0.105 32.123 32.500 -0.803 0.000 0.718 168 K HN 0.215 nan 8.250 nan 0.000 0.442 169 N N 1.157 119.659 118.700 -0.330 0.000 2.166 169 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 169 N C 1.696 177.194 175.510 -0.020 0.000 1.019 169 N CA 0.814 53.824 53.050 -0.066 0.000 0.856 169 N CB -0.239 38.259 38.487 0.018 0.000 0.993 169 N HN 0.130 nan 8.380 nan 0.000 0.426 170 L N 1.262 122.431 121.223 -0.090 0.000 2.012 170 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 170 L C 2.034 178.903 176.870 -0.001 0.000 1.073 170 L CA 1.404 56.224 54.840 -0.035 0.000 0.748 170 L CB -0.552 41.460 42.059 -0.080 0.000 0.891 170 L HN 0.131 nan 8.230 nan 0.000 0.431 171 L N -2.110 119.030 121.223 -0.138 0.000 2.109 171 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 171 L C 2.450 179.292 176.870 -0.047 0.000 1.086 171 L CA 0.705 55.450 54.840 -0.159 0.000 0.760 171 L CB -0.664 41.249 42.059 -0.243 0.000 0.910 171 L HN 0.192 nan 8.230 nan 0.000 0.437 172 F N -0.194 119.742 119.950 -0.024 0.000 2.161 172 F HA -0.259 4.267 4.527 -0.001 0.000 0.300 172 F C 2.414 178.221 175.800 0.012 0.000 1.089 172 F CA 1.036 59.033 58.000 -0.005 0.000 1.282 172 F CB -1.150 37.861 39.000 0.019 0.000 1.010 172 F HN -0.008 nan 8.300 nan 0.000 0.485 173 F N 0.304 120.316 119.950 0.103 0.000 2.102 173 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 173 F C 2.292 178.074 175.800 -0.030 0.000 1.105 173 F CA 1.106 59.124 58.000 0.030 0.000 1.239 173 F CB -0.655 38.348 39.000 0.006 0.000 0.991 173 F HN -0.050 nan 8.300 nan 0.000 0.474 174 L N 0.481 121.684 121.223 -0.033 0.000 2.013 174 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 174 L C 2.095 178.748 176.870 -0.361 0.000 1.073 174 L CA 1.962 56.650 54.840 -0.254 0.000 0.753 174 L CB -0.951 40.911 42.059 -0.328 0.000 0.890 174 L HN 0.272 nan 8.230 nan 0.000 0.432 175 L N -0.616 120.455 121.223 -0.253 0.000 2.056 175 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 175 L C 2.675 179.512 176.870 -0.056 0.000 1.078 175 L CA 1.677 56.431 54.840 -0.143 0.000 0.749 175 L CB -0.682 41.373 42.059 -0.005 0.000 0.901 175 L HN 0.327 nan 8.230 nan 0.000 0.433 176 K N 0.368 120.712 120.400 -0.094 0.000 2.057 176 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 176 K C 2.245 178.730 176.600 -0.191 0.000 1.049 176 K CA 1.845 58.067 56.287 -0.108 0.000 0.931 176 K CB -0.063 32.374 32.500 -0.104 0.000 0.714 176 K HN 0.363 nan 8.250 nan 0.000 0.440 177 S N -0.428 115.038 115.700 -0.389 0.000 2.481 177 S HA -0.014 4.456 4.470 -0.001 0.000 0.231 177 S C 1.607 176.101 174.600 -0.176 0.000 0.996 177 S CA 1.111 59.074 58.200 -0.395 0.000 0.942 177 S CB 0.146 62.913 63.200 -0.722 0.000 0.768 177 S HN 0.228 nan 8.310 nan 0.000 0.520 178 S N 2.018 117.658 115.700 -0.099 0.000 2.548 178 S HA 0.094 4.563 4.470 -0.001 0.000 0.215 178 S C 1.766 176.433 174.600 0.112 0.000 0.976 178 S CA 0.236 58.457 58.200 0.035 0.000 0.908 178 S CB -0.124 63.164 63.200 0.147 0.000 0.781 178 S HN 0.835 nan 8.310 nan 0.000 0.519 179 R N 2.688 123.236 120.500 0.079 0.000 2.119 179 R HA -0.124 4.215 4.340 -0.001 0.000 0.246 179 R C 1.184 177.542 176.300 0.096 0.000 1.146 179 R CA 2.268 58.434 56.100 0.110 0.000 0.962 179 R CB -0.781 29.549 30.300 0.049 0.000 0.863 179 R HN 0.369 nan 8.270 nan 0.000 0.442 180 N N -0.452 118.281 118.700 0.054 0.000 2.463 180 N HA 0.055 4.794 4.740 -0.001 0.000 0.181 180 N C 1.271 176.837 175.510 0.093 0.000 1.078 180 N CA 0.271 53.344 53.050 0.037 0.000 0.902 180 N CB 0.215 38.707 38.487 0.007 0.000 0.970 180 N HN 0.283 nan 8.380 nan 0.000 0.451 181 R N 0.026 120.607 120.500 0.136 0.000 2.265 181 R HA 0.233 4.573 4.340 -0.001 0.000 0.194 181 R C 1.584 178.059 176.300 0.292 0.000 0.931 181 R CA 0.145 56.348 56.100 0.173 0.000 1.032 181 R CB 0.135 30.509 30.300 0.122 0.000 0.980 181 R HN 0.223 nan 8.270 nan 0.000 0.497 182 I N 0.389 121.179 120.570 0.368 0.000 2.127 182 I HA -0.307 3.862 4.170 -0.001 0.000 0.241 182 I C 1.691 178.150 176.117 0.569 0.000 1.075 182 I CA 1.600 63.223 61.300 0.539 0.000 1.334 182 I CB -0.260 38.054 38.000 0.524 0.000 1.040 182 I HN 0.013 nan 8.210 nan 0.000 0.405 183 F N 1.163 121.231 119.950 0.197 0.000 2.051 183 F HA -0.114 4.413 4.527 -0.001 0.000 0.296 183 F C -0.151 175.770 175.800 0.201 0.000 1.122 183 F CA 1.239 59.329 58.000 0.149 0.000 1.201 183 F CB -2.519 36.526 39.000 0.076 0.000 0.978 183 F HN 0.100 nan 8.300 nan 0.000 0.472 184 P HA -0.139 nan 4.420 nan 0.000 0.217 184 P C 1.230 178.692 177.300 0.270 0.000 1.150 184 P CA 1.549 64.806 63.100 0.262 0.000 0.832 184 P CB -0.006 31.810 31.700 0.193 0.000 0.787 185 E N -0.870 119.535 120.200 0.340 0.000 2.107 185 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 185 E C 1.974 178.855 176.600 0.468 0.000 0.982 185 E CA 0.588 57.213 56.400 0.375 0.000 0.809 185 E CB -1.035 28.886 29.700 0.368 0.000 0.756 185 E HN 0.276 nan 8.360 nan 0.000 0.459 186 F N 2.326 122.470 119.950 0.322 0.000 2.102 186 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 186 F C 2.627 178.492 175.800 0.109 0.000 1.105 186 F CA 1.608 59.581 58.000 -0.045 0.000 1.239 186 F CB 0.041 38.815 39.000 -0.377 0.000 0.991 186 F HN -0.023 nan 8.300 nan 0.000 0.474 187 Q N 0.924 120.916 119.800 0.319 0.000 2.045 187 Q HA -0.254 4.085 4.340 -0.001 0.000 0.206 187 Q C 2.341 178.426 176.000 0.141 0.000 0.991 187 Q CA 2.141 58.077 55.803 0.223 0.000 0.851 187 Q CB -0.804 28.046 28.738 0.186 0.000 0.911 187 Q HN 0.503 nan 8.270 nan 0.000 0.418 188 A N 0.200 123.098 122.820 0.131 0.000 1.858 188 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 188 A C 2.325 179.926 177.584 0.028 0.000 1.190 188 A CA 2.916 55.003 52.037 0.083 0.000 0.617 188 A CB -1.237 17.819 19.000 0.092 0.000 0.827 188 A HN 0.683 nan 8.150 nan 0.000 0.443 189 T N -3.550 111.005 114.554 0.003 0.000 2.777 189 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 189 T C 1.803 176.312 174.700 -0.318 0.000 1.040 189 T CA 1.560 63.575 62.100 -0.142 0.000 1.141 189 T CB -0.605 68.180 68.868 -0.139 0.000 0.868 189 T HN 0.409 nan 8.240 nan 0.000 0.444 190 Y N 2.563 122.688 120.300 -0.292 0.000 2.314 190 Y HA 0.008 4.558 4.550 -0.001 0.000 0.293 190 Y C 3.221 179.117 175.900 -0.007 0.000 1.129 190 Y CA 1.029 58.973 58.100 -0.260 0.000 1.201 190 Y CB -0.392 37.818 38.460 -0.417 0.000 0.999 190 Y HN 0.441 nan 8.280 nan 0.000 0.541 191 S N -0.185 115.607 115.700 0.152 0.000 2.383 191 S HA -0.211 4.259 4.470 -0.001 0.000 0.227 191 S C 1.692 176.344 174.600 0.087 0.000 1.026 191 S CA 1.409 59.707 58.200 0.164 0.000 0.981 191 S CB -0.459 62.801 63.200 0.099 0.000 0.818 191 S HN 0.539 nan 8.310 nan 0.000 0.472 192 E N 0.963 121.163 120.200 0.000 0.000 2.077 192 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 192 E C 2.030 178.586 176.600 -0.075 0.000 0.989 192 E CA 1.149 57.529 56.400 -0.035 0.000 0.800 192 E CB -0.353 29.311 29.700 -0.059 0.000 0.746 192 E HN 0.455 nan 8.360 nan 0.000 0.452 193 L N 0.322 121.435 121.223 -0.183 0.000 1.989 193 L HA -0.175 4.165 4.340 -0.001 0.000 0.211 193 L C 1.969 178.729 176.870 -0.184 0.000 1.071 193 L CA 1.767 56.437 54.840 -0.282 0.000 0.749 193 L CB -0.555 41.184 42.059 -0.535 0.000 0.890 193 L HN 0.054 nan 8.230 nan 0.000 0.431 194 F N -0.101 119.892 119.950 0.071 0.000 2.171 194 F HA -0.208 4.319 4.527 -0.001 0.000 0.300 194 F C 2.367 178.202 175.800 0.059 0.000 1.090 194 F CA 1.380 59.436 58.000 0.093 0.000 1.293 194 F CB -0.564 38.498 39.000 0.103 0.000 1.013 194 F HN 0.260 nan 8.300 nan 0.000 0.486 195 D N -0.071 120.437 120.400 0.181 0.000 2.104 195 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 195 D C 2.134 178.477 176.300 0.071 0.000 0.994 195 D CA 1.844 55.904 54.000 0.100 0.000 0.830 195 D CB -0.134 40.700 40.800 0.056 0.000 0.959 195 D HN 0.049 nan 8.370 nan 0.000 0.452 196 S N -0.748 114.976 115.700 0.040 0.000 2.402 196 S HA -0.027 4.442 4.470 -0.001 0.000 0.229 196 S C 2.051 176.677 174.600 0.042 0.000 1.021 196 S CA 0.434 58.646 58.200 0.020 0.000 0.974 196 S CB -0.170 63.018 63.200 -0.019 0.000 0.800 196 S HN 0.309 nan 8.310 nan 0.000 0.484 197 L N 1.161 122.428 121.223 0.073 0.000 2.109 197 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 197 L C 2.476 179.402 176.870 0.092 0.000 1.086 197 L CA 1.102 56.010 54.840 0.114 0.000 0.760 197 L CB -0.536 41.645 42.059 0.203 0.000 0.910 197 L HN 0.311 nan 8.230 nan 0.000 0.437 198 E N 0.237 120.492 120.200 0.092 0.000 2.085 198 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 198 E C 2.156 178.785 176.600 0.048 0.000 0.994 198 E CA 1.270 57.707 56.400 0.062 0.000 0.801 198 E CB -0.021 29.733 29.700 0.091 0.000 0.743 198 E HN 0.315 nan 8.360 nan 0.000 0.453 199 K N 1.122 121.551 120.400 0.048 0.000 2.057 199 K HA -0.215 4.104 4.320 -0.001 0.000 0.206 199 K C 2.138 178.759 176.600 0.035 0.000 1.050 199 K CA 1.363 57.671 56.287 0.035 0.000 0.935 199 K CB 0.034 32.551 32.500 0.028 0.000 0.715 199 K HN 0.039 nan 8.250 nan 0.000 0.439 200 E N 0.847 121.073 120.200 0.042 0.000 2.077 200 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 200 E C 2.134 178.765 176.600 0.051 0.000 0.989 200 E CA 0.801 57.228 56.400 0.045 0.000 0.800 200 E CB -0.049 29.683 29.700 0.053 0.000 0.746 200 E HN 0.333 nan 8.360 nan 0.000 0.452 201 L N 0.948 122.206 121.223 0.059 0.000 2.012 201 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 201 L C 2.662 179.557 176.870 0.041 0.000 1.073 201 L CA 2.011 56.885 54.840 0.057 0.000 0.748 201 L CB -0.535 41.551 42.059 0.045 0.000 0.891 201 L HN 0.300 nan 8.230 nan 0.000 0.431 202 S N -0.644 115.076 115.700 0.033 0.000 2.402 202 S HA -0.167 4.302 4.470 -0.001 0.000 0.229 202 S C 1.883 176.499 174.600 0.026 0.000 1.021 202 S CA 0.896 59.112 58.200 0.027 0.000 0.974 202 S CB -0.473 62.742 63.200 0.024 0.000 0.800 202 S HN 0.462 nan 8.310 nan 0.000 0.484 203 L N 0.279 121.518 121.223 0.027 0.000 2.102 203 L HA 0.161 4.501 4.340 -0.001 0.000 0.202 203 L C 2.589 179.475 176.870 0.026 0.000 1.076 203 L CA 1.177 56.032 54.840 0.024 0.000 0.761 203 L CB -0.207 41.865 42.059 0.023 0.000 0.921 203 L HN 0.260 nan 8.230 nan 0.000 0.444 204 K N -1.031 119.388 120.400 0.032 0.000 2.367 204 K HA 0.221 4.541 4.320 -0.001 0.000 0.195 204 K C 1.178 177.800 176.600 0.037 0.000 1.060 204 K CA 0.621 56.928 56.287 0.033 0.000 1.022 204 K CB 0.978 33.499 32.500 0.036 0.000 0.894 204 K HN 0.335 nan 8.250 nan 0.000 0.540 205 G N 2.769 111.593 108.800 0.041 0.000 2.199 205 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.254 205 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.254 205 G C -0.075 174.860 174.900 0.059 0.000 0.982 205 G CA 0.916 46.043 45.100 0.045 0.000 0.632 205 G HN 0.392 nan 8.290 nan 0.000 0.529 206 K N -1.312 119.128 120.400 0.067 0.000 2.556 206 K HA 0.834 5.153 4.320 -0.001 0.000 0.274 206 K C -0.954 175.708 176.600 0.104 0.000 0.966 206 K CA -0.518 55.824 56.287 0.092 0.000 0.865 206 K CB 1.842 34.389 32.500 0.079 0.000 1.444 206 K HN 1.279 nan 8.250 nan 0.000 0.433 207 A N 1.412 124.325 122.820 0.155 0.000 2.343 207 A HA 0.315 4.635 4.320 -0.001 0.000 0.308 207 A C -1.413 176.276 177.584 0.176 0.000 1.092 207 A CA -0.649 51.491 52.037 0.172 0.000 0.751 207 A CB 1.339 20.479 19.000 0.233 0.000 1.203 207 A HN 0.758 nan 8.150 nan 0.000 0.452 208 D N 2.688 123.155 120.400 0.111 0.000 2.402 208 D HA 0.102 4.741 4.640 -0.001 0.000 0.235 208 D C 0.680 177.028 176.300 0.080 0.000 1.226 208 D CA -0.302 53.743 54.000 0.076 0.000 0.918 208 D CB -0.220 40.601 40.800 0.034 0.000 1.043 208 D HN 0.416 nan 8.370 nan 0.000 0.506 209 F N 3.369 123.296 119.950 -0.038 0.000 2.102 209 F HA -0.013 4.513 4.527 -0.001 0.000 0.298 209 F C 2.090 177.871 175.800 -0.032 0.000 1.105 209 F CA 2.029 60.008 58.000 -0.035 0.000 1.239 209 F CB -0.248 38.635 39.000 -0.195 0.000 0.991 209 F HN 0.398 nan 8.300 nan 0.000 0.474 210 G N -0.432 108.359 108.800 -0.014 0.000 2.440 210 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 210 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 210 G C 1.869 176.672 174.900 -0.162 0.000 1.154 210 G CA 0.702 45.746 45.100 -0.093 0.000 0.767 210 G HN 0.623 nan 8.290 nan 0.000 0.552 211 G N -0.360 108.378 108.800 -0.103 0.000 2.484 211 G HA2 0.067 4.026 3.960 -0.001 0.000 0.218 211 G HA3 0.067 4.026 3.960 -0.001 0.000 0.218 211 G C 1.855 176.692 174.900 -0.106 0.000 1.130 211 G CA 1.286 46.341 45.100 -0.075 0.000 0.784 211 G HN 0.439 nan 8.290 nan 0.000 0.543 212 S N -0.025 115.566 115.700 -0.181 0.000 2.514 212 S HA 0.012 4.481 4.470 -0.001 0.000 0.223 212 S C 2.551 176.975 174.600 -0.294 0.000 1.046 212 S CA 0.694 58.778 58.200 -0.193 0.000 0.914 212 S CB 0.193 63.291 63.200 -0.170 0.000 0.807 212 S HN 0.530 nan 8.310 nan 0.000 0.497 213 S N 1.850 117.251 115.700 -0.499 0.000 2.453 213 S HA -0.081 4.388 4.470 -0.001 0.000 0.231 213 S C 1.145 175.561 174.600 -0.307 0.000 1.005 213 S CA 0.873 58.712 58.200 -0.601 0.000 0.949 213 S CB -0.345 62.084 63.200 -1.284 0.000 0.774 213 S HN 0.256 nan 8.310 nan 0.000 0.510 214 D N 2.395 122.688 120.400 -0.179 0.000 2.097 214 D HA 0.012 4.651 4.640 -0.001 0.000 0.195 214 D C 2.209 178.688 176.300 0.298 0.000 0.989 214 D CA 1.515 55.560 54.000 0.075 0.000 0.827 214 D CB -1.068 39.840 40.800 0.180 0.000 0.966 214 D HN 0.541 nan 8.370 nan 0.000 0.456 215 G N -0.015 108.848 108.800 0.105 0.000 2.418 215 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 215 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 215 G C 1.706 176.634 174.900 0.047 0.000 1.158 215 G CA 1.549 46.695 45.100 0.077 0.000 0.771 215 G HN 0.233 nan 8.290 nan 0.000 0.545 216 T N 1.741 116.225 114.554 -0.116 0.000 2.684 216 T HA -0.036 4.313 4.350 -0.001 0.000 0.267 216 T C 2.816 177.426 174.700 -0.151 0.000 1.036 216 T CA 1.649 63.574 62.100 -0.290 0.000 1.148 216 T CB -0.428 68.046 68.868 -0.657 0.000 0.863 216 T HN 0.386 nan 8.240 nan 0.000 0.436 217 A N 1.024 123.854 122.820 0.016 0.000 1.883 217 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 217 A C 2.040 179.862 177.584 0.396 0.000 1.186 217 A CA 1.521 53.715 52.037 0.262 0.000 0.624 217 A CB -1.062 18.020 19.000 0.136 0.000 0.822 217 A HN 0.467 nan 8.150 nan 0.000 0.444 218 F N 1.468 121.624 119.950 0.344 0.000 2.102 218 F HA -0.203 4.323 4.527 -0.000 0.000 0.298 218 F C 2.091 177.907 175.800 0.027 0.000 1.105 218 F CA 2.026 60.110 58.000 0.140 0.000 1.239 218 F CB -0.245 38.671 39.000 -0.140 0.000 0.991 218 F HN 0.222 nan 8.300 nan 0.000 0.474 219 N N 0.192 118.940 118.700 0.079 0.000 2.104 219 N HA -0.244 4.496 4.740 -0.001 0.000 0.190 219 N C 1.848 177.332 175.510 -0.043 0.000 1.024 219 N CA 1.663 54.705 53.050 -0.014 0.000 0.853 219 N CB -1.129 37.366 38.487 0.013 0.000 1.008 219 N HN 0.420 nan 8.380 nan 0.000 0.424 220 F N 1.858 121.747 119.950 -0.101 0.000 2.095 220 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 220 F C 2.009 177.738 175.800 -0.118 0.000 1.104 220 F CA 1.166 59.139 58.000 -0.046 0.000 1.232 220 F CB -0.617 38.431 39.000 0.081 0.000 0.987 220 F HN -0.060 nan 8.300 nan 0.000 0.475 221 L N 0.201 121.035 121.223 -0.649 0.000 2.046 221 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 221 L C 2.865 179.296 176.870 -0.733 0.000 1.077 221 L CA 1.258 55.497 54.840 -1.002 0.000 0.747 221 L CB -1.358 40.315 42.059 -0.644 0.000 0.896 221 L HN 0.287 nan 8.230 nan 0.000 0.432 222 A N 0.179 122.698 122.820 -0.503 0.000 1.902 222 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 222 A C 2.395 179.943 177.584 -0.061 0.000 1.181 222 A CA 1.536 53.488 52.037 -0.141 0.000 0.623 222 A CB -0.425 18.484 19.000 -0.153 0.000 0.818 222 A HN 0.328 nan 8.150 nan 0.000 0.443 223 R N -0.668 119.749 120.500 -0.139 0.000 2.073 223 R HA 0.038 4.377 4.340 -0.001 0.000 0.229 223 R C 2.489 178.733 176.300 -0.094 0.000 1.120 223 R CA 1.149 57.215 56.100 -0.058 0.000 0.967 223 R CB -0.382 29.920 30.300 0.004 0.000 0.862 223 R HN 0.495 nan 8.270 nan 0.000 0.436 224 A N 0.610 123.268 122.820 -0.270 0.000 1.872 224 A HA -0.089 4.231 4.320 -0.001 0.000 0.214 224 A C 1.755 179.275 177.584 -0.107 0.000 1.187 224 A CA 1.022 52.937 52.037 -0.205 0.000 0.614 224 A CB -0.381 18.361 19.000 -0.430 0.000 0.826 224 A HN 0.143 nan 8.150 nan 0.000 0.442 225 F N -1.784 117.890 119.950 -0.461 0.000 2.187 225 F HA 0.033 4.559 4.527 -0.001 0.000 0.295 225 F C 1.486 176.815 175.800 -0.786 0.000 1.091 225 F CA 0.572 58.118 58.000 -0.756 0.000 1.308 225 F CB -0.796 37.441 39.000 -1.271 0.000 1.030 225 F HN 0.345 nan 8.300 nan 0.000 0.487 226 Y N -1.435 118.922 120.300 0.095 0.000 2.527 226 Y HA 0.443 4.993 4.550 -0.001 0.000 0.247 226 Y C 1.734 177.614 175.900 -0.033 0.000 1.138 226 Y CA -0.394 57.707 58.100 0.000 0.000 1.228 226 Y CB -0.171 38.243 38.460 -0.077 0.000 1.252 226 Y HN 0.065 nan 8.280 nan 0.000 0.531 227 G N 1.370 110.210 108.800 0.066 0.000 2.283 227 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.280 227 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.280 227 G C -0.041 174.886 174.900 0.044 0.000 1.029 227 G CA 0.911 46.038 45.100 0.046 0.000 0.840 227 G HN 0.274 nan 8.290 nan 0.000 0.505 228 T N 0.185 114.776 114.554 0.061 0.000 2.812 228 T HA 0.442 4.791 4.350 -0.001 0.000 0.282 228 T C -0.263 174.496 174.700 0.099 0.000 0.990 228 T CA -0.674 61.459 62.100 0.055 0.000 0.960 228 T CB 1.465 70.322 68.868 -0.018 0.000 0.948 228 T HN 0.260 nan 8.240 nan 0.000 0.438 229 N N 3.811 122.561 118.700 0.084 0.000 2.414 229 N HA 0.270 5.009 4.740 -0.001 0.000 0.256 229 N C -1.860 173.723 175.510 0.121 0.000 1.029 229 N CA -2.228 50.870 53.050 0.079 0.000 0.948 229 N CB 1.625 40.140 38.487 0.048 0.000 1.102 229 N HN 0.156 nan 8.380 nan 0.000 0.496 230 P HA -0.099 nan 4.420 nan 0.000 0.219 230 P C 0.724 178.040 177.300 0.028 0.000 1.146 230 P CA 1.080 64.223 63.100 0.072 0.000 0.808 230 P CB 0.216 31.890 31.700 -0.043 0.000 0.779 231 A N -0.136 122.695 122.820 0.019 0.000 2.019 231 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 231 A C 1.653 179.245 177.584 0.014 0.000 1.164 231 A CA 1.698 53.736 52.037 0.002 0.000 0.644 231 A CB -1.097 17.903 19.000 -0.002 0.000 0.805 231 A HN 0.110 nan 8.150 nan 0.000 0.449 232 D N -0.256 120.165 120.400 0.035 0.000 2.328 232 D HA 0.052 4.691 4.640 -0.001 0.000 0.226 232 D C 0.919 177.242 176.300 0.039 0.000 1.066 232 D CA 1.125 55.144 54.000 0.031 0.000 0.861 232 D CB 0.031 40.850 40.800 0.031 0.000 0.912 232 D HN 0.622 nan 8.370 nan 0.000 0.521 233 T N -3.467 111.123 114.554 0.060 0.000 2.858 233 T HA 0.347 4.697 4.350 -0.001 0.000 0.285 233 T C 1.033 175.755 174.700 0.036 0.000 1.052 233 T CA -0.780 61.366 62.100 0.076 0.000 1.009 233 T CB 2.113 71.107 68.868 0.210 0.000 1.241 233 T HN -0.328 nan 8.240 nan 0.000 0.542 234 K N -0.164 120.257 120.400 0.035 0.000 2.280 234 K HA 0.117 4.436 4.320 -0.001 0.000 0.202 234 K C 1.919 178.498 176.600 -0.035 0.000 1.047 234 K CA 0.713 57.000 56.287 0.001 0.000 0.942 234 K CB -0.397 32.106 32.500 0.005 0.000 0.739 234 K HN 0.425 nan 8.250 nan 0.000 0.457 235 L N 0.765 121.956 121.223 -0.054 0.000 2.201 235 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 235 L C 0.849 177.614 176.870 -0.174 0.000 1.105 235 L CA 1.077 55.808 54.840 -0.183 0.000 0.775 235 L CB -0.249 41.561 42.059 -0.414 0.000 0.913 235 L HN 0.288 nan 8.230 nan 0.000 0.440 236 K N -1.183 119.153 120.400 -0.107 0.000 1.721 236 K HA -0.340 3.979 4.320 -0.001 0.000 0.121 236 K C 0.790 177.321 176.600 -0.116 0.000 1.152 236 K CA 1.525 57.760 56.287 -0.086 0.000 0.360 236 K CB -1.262 31.195 32.500 -0.071 0.000 0.626 236 K HN 0.290 nan 8.250 nan 0.000 0.878 237 A N 1.014 123.767 122.820 -0.112 0.000 2.545 237 A HA 0.145 4.464 4.320 -0.001 0.000 0.277 237 A C 0.457 177.941 177.584 -0.166 0.000 1.301 237 A CA 0.147 52.112 52.037 -0.120 0.000 0.935 237 A CB 0.165 19.118 19.000 -0.078 0.000 1.093 237 A HN 0.448 nan 8.150 nan 0.000 0.519 238 D N 0.308 120.581 120.400 -0.211 0.000 2.347 238 D HA 0.101 4.740 4.640 -0.001 0.000 0.213 238 D C 2.042 178.138 176.300 -0.340 0.000 0.985 238 D CA 0.977 54.844 54.000 -0.222 0.000 0.879 238 D CB 0.091 40.781 40.800 -0.183 0.000 0.919 238 D HN 0.434 nan 8.370 nan 0.000 0.526 239 A N 1.978 124.473 122.820 -0.541 0.000 1.892 239 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 239 A C -0.160 176.959 177.584 -0.775 0.000 1.188 239 A CA 1.388 52.887 52.037 -0.897 0.000 0.631 239 A CB -1.513 16.370 19.000 -1.862 0.000 0.822 239 A HN 0.175 nan 8.150 nan 0.000 0.447 240 P HA -0.130 nan 4.420 nan 0.000 0.216 240 P C 1.725 178.915 177.300 -0.183 0.000 1.153 240 P CA 1.840 64.722 63.100 -0.364 0.000 0.858 240 P CB -0.367 31.354 31.700 0.034 0.000 0.789 241 G N -0.547 108.173 108.800 -0.134 0.000 2.402 241 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 241 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 241 G C 1.483 176.351 174.900 -0.052 0.000 1.162 241 G CA 0.502 45.572 45.100 -0.050 0.000 0.777 241 G HN 0.214 nan 8.290 nan 0.000 0.539 242 L N 0.040 121.179 121.223 -0.140 0.000 2.017 242 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 242 L C 2.859 179.715 176.870 -0.023 0.000 1.073 242 L CA 0.805 55.583 54.840 -0.102 0.000 0.745 242 L CB -0.414 41.526 42.059 -0.197 0.000 0.894 242 L HN 0.178 nan 8.230 nan 0.000 0.432 243 I N -0.586 119.888 120.570 -0.161 0.000 2.226 243 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 243 I C 2.542 178.777 176.117 0.196 0.000 1.100 243 I CA 1.471 62.763 61.300 -0.014 0.000 1.374 243 I CB -0.617 37.099 38.000 -0.474 0.000 1.057 243 I HN 0.250 nan 8.210 nan 0.000 0.413 244 T N 0.553 115.190 114.554 0.139 0.000 2.684 244 T HA -0.257 4.093 4.350 -0.001 0.000 0.267 244 T C 1.947 176.787 174.700 0.233 0.000 1.036 244 T CA 1.629 63.869 62.100 0.234 0.000 1.148 244 T CB -0.216 68.783 68.868 0.217 0.000 0.863 244 T HN 0.300 nan 8.240 nan 0.000 0.436 245 K N -0.554 119.982 120.400 0.227 0.000 2.026 245 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 245 K C 2.190 179.043 176.600 0.421 0.000 1.048 245 K CA 1.515 57.980 56.287 0.295 0.000 0.929 245 K CB -0.271 32.355 32.500 0.210 0.000 0.713 245 K HN 0.467 nan 8.250 nan 0.000 0.439 246 W N 0.995 122.402 121.300 0.179 0.000 2.355 246 W HA -0.184 4.476 4.660 -0.001 0.000 0.309 246 W C 1.527 178.251 176.519 0.343 0.000 1.206 246 W CA 1.175 58.660 57.345 0.233 0.000 1.284 246 W CB -0.486 29.112 29.460 0.230 0.000 1.145 246 W HN -0.162 nan 8.180 nan 0.000 0.502 247 V N 1.537 121.509 119.914 0.097 0.000 2.332 247 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 247 V C 2.397 178.526 176.094 0.059 0.000 1.055 247 V CA 2.090 64.303 62.300 -0.145 0.000 1.038 247 V CB -1.030 30.678 31.823 -0.193 0.000 0.651 247 V HN 0.255 nan 8.190 nan 0.000 0.450 248 L N -1.683 119.654 121.223 0.191 0.000 2.141 248 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 248 L C 2.321 179.367 176.870 0.293 0.000 1.094 248 L CA 1.366 56.340 54.840 0.224 0.000 0.763 248 L CB -0.530 41.653 42.059 0.207 0.000 0.908 248 L HN 0.250 nan 8.230 nan 0.000 0.437 249 F N 0.185 120.243 119.950 0.181 0.000 2.293 249 F HA -0.139 4.387 4.527 -0.001 0.000 0.300 249 F C 2.412 178.368 175.800 0.261 0.000 1.086 249 F CA 1.063 59.216 58.000 0.255 0.000 1.375 249 F CB -0.402 38.721 39.000 0.206 0.000 1.045 249 F HN 0.164 nan 8.300 nan 0.000 0.516 250 N N -0.205 118.666 118.700 0.285 0.000 2.251 250 N HA 0.007 4.747 4.740 -0.001 0.000 0.181 250 N C 1.636 177.314 175.510 0.281 0.000 1.019 250 N CA 1.045 54.248 53.050 0.256 0.000 0.862 250 N CB 0.008 38.638 38.487 0.238 0.000 0.992 250 N HN 0.286 nan 8.380 nan 0.000 0.429 251 L N 0.487 121.850 121.223 0.232 0.000 2.693 251 L HA 0.107 4.446 4.340 -0.001 0.000 0.235 251 L C 1.827 178.769 176.870 0.120 0.000 1.127 251 L CA 0.023 54.998 54.840 0.226 0.000 0.914 251 L CB -0.263 41.927 42.059 0.218 0.000 1.193 251 L HN 0.199 nan 8.230 nan 0.000 0.502 252 H N -0.195 118.944 119.070 0.115 0.000 2.431 252 H HA -0.123 4.432 4.556 -0.000 0.000 0.297 252 H C -1.020 174.363 175.328 0.091 0.000 1.115 252 H CA 1.283 57.365 56.048 0.057 0.000 1.277 252 H CB -1.941 27.792 29.762 -0.048 0.000 1.372 252 H HN 0.161 nan 8.280 nan 0.000 0.516 253 P HA -0.068 nan 4.420 nan 0.000 0.225 253 P C 0.722 178.029 177.300 0.012 0.000 1.148 253 P CA 1.154 64.129 63.100 -0.209 0.000 0.779 253 P CB 0.073 31.338 31.700 -0.725 0.000 0.780 254 L N -2.496 118.804 121.223 0.128 0.000 2.693 254 L HA 0.240 4.580 4.340 -0.001 0.000 0.235 254 L C 0.502 177.660 176.870 0.480 0.000 1.127 254 L CA -0.031 54.989 54.840 0.300 0.000 0.914 254 L CB 0.057 42.275 42.059 0.264 0.000 1.193 254 L HN -0.092 nan 8.230 nan 0.000 0.502 255 L N -1.088 120.346 121.223 0.352 0.000 2.370 255 L HA 0.513 4.852 4.340 -0.001 0.000 0.266 255 L C -0.237 176.713 176.870 0.132 0.000 1.002 255 L CA -0.358 54.658 54.840 0.293 0.000 0.818 255 L CB 2.289 44.469 42.059 0.203 0.000 1.325 255 L HN -0.169 nan 8.230 nan 0.000 0.418 256 S N 1.946 117.710 115.700 0.107 0.000 2.503 256 S HA 0.720 5.189 4.470 -0.001 0.000 0.301 256 S C -0.119 174.515 174.600 0.057 0.000 1.087 256 S CA -0.715 57.491 58.200 0.010 0.000 1.042 256 S CB 0.903 64.094 63.200 -0.014 0.000 1.043 256 S HN 0.409 nan 8.310 nan 0.000 0.489 257 I N 2.711 123.299 120.570 0.031 0.000 4.393 257 I HA 0.436 4.605 4.170 -0.001 0.000 0.229 257 I C 2.027 178.172 176.117 0.046 0.000 1.468 257 I CA -0.557 60.765 61.300 0.038 0.000 1.183 257 I CB -0.591 37.419 38.000 0.017 0.000 1.583 257 I HN 0.803 nan 8.210 nan 0.000 0.614 258 G N 0.782 109.602 108.800 0.033 0.000 2.744 258 G HA2 0.172 4.132 3.960 -0.001 0.000 0.211 258 G HA3 0.172 4.132 3.960 -0.001 0.000 0.211 258 G C 0.682 175.596 174.900 0.023 0.000 1.143 258 G CA -0.056 45.064 45.100 0.033 0.000 0.788 258 G HN 0.267 nan 8.290 nan 0.000 0.534 259 L N 0.889 122.119 121.223 0.011 0.000 2.436 259 L HA 0.292 4.631 4.340 -0.001 0.000 0.265 259 L C -1.998 174.857 176.870 -0.026 0.000 1.168 259 L CA -1.954 52.875 54.840 -0.018 0.000 0.815 259 L CB 0.772 42.805 42.059 -0.043 0.000 1.109 259 L HN -0.107 nan 8.230 nan 0.000 0.462 260 P HA 0.093 nan 4.420 nan 0.000 0.272 260 P C 0.247 177.407 177.300 -0.233 0.000 1.223 260 P CA -0.403 62.612 63.100 -0.142 0.000 0.784 260 P CB 0.597 32.219 31.700 -0.129 0.000 0.923 261 R N 1.946 122.167 120.500 -0.465 0.000 2.113 261 R HA -0.190 4.150 4.340 -0.001 0.000 0.244 261 R C 1.612 177.704 176.300 -0.347 0.000 1.142 261 R CA 2.502 58.185 56.100 -0.696 0.000 0.953 261 R CB -0.905 28.774 30.300 -1.035 0.000 0.860 261 R HN 0.436 nan 8.270 nan 0.000 0.438 262 V N -1.802 117.953 119.914 -0.265 0.000 2.759 262 V HA -0.116 4.003 4.120 -0.001 0.000 0.256 262 V C 1.980 178.015 176.094 -0.099 0.000 1.080 262 V CA 1.499 63.708 62.300 -0.153 0.000 1.101 262 V CB -0.486 31.261 31.823 -0.126 0.000 0.698 262 V HN 0.268 nan 8.190 nan 0.000 0.477 263 I N 0.055 120.558 120.570 -0.112 0.000 2.385 263 I HA -0.030 4.139 4.170 -0.001 0.000 0.244 263 I C 2.808 178.858 176.117 -0.110 0.000 1.089 263 I CA 1.183 62.429 61.300 -0.090 0.000 1.410 263 I CB -0.402 37.548 38.000 -0.084 0.000 1.117 263 I HN 0.205 nan 8.210 nan 0.000 0.429 264 E N 0.925 121.037 120.200 -0.146 0.000 2.085 264 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 264 E C 2.071 178.501 176.600 -0.284 0.000 0.994 264 E CA 1.057 57.307 56.400 -0.250 0.000 0.801 264 E CB -0.029 29.527 29.700 -0.240 0.000 0.743 264 E HN 0.394 nan 8.360 nan 0.000 0.453 265 E N 0.006 120.155 120.200 -0.084 0.000 2.023 265 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 265 E C -0.549 176.104 176.600 0.088 0.000 1.003 265 E CA 1.300 57.759 56.400 0.098 0.000 0.809 265 E CB -1.316 28.516 29.700 0.220 0.000 0.755 265 E HN 0.333 nan 8.360 nan 0.000 0.449 266 P HA -0.097 nan 4.420 nan 0.000 0.222 266 P C 1.782 179.141 177.300 0.098 0.000 1.153 266 P CA 0.869 64.042 63.100 0.121 0.000 0.798 266 P CB 0.045 31.805 31.700 0.100 0.000 0.796 267 L N 0.165 121.382 121.223 -0.011 0.000 2.162 267 L HA 0.104 4.444 4.340 -0.001 0.000 0.205 267 L C 2.112 178.913 176.870 -0.115 0.000 1.086 267 L CA 1.496 56.299 54.840 -0.062 0.000 0.778 267 L CB -0.540 41.455 42.059 -0.106 0.000 0.928 267 L HN -0.086 nan 8.230 nan 0.000 0.446 268 I N -6.550 113.925 120.570 -0.158 0.000 4.439 268 I HA 0.261 4.430 4.170 -0.001 0.000 0.331 268 I C 0.929 177.154 176.117 0.181 0.000 1.345 268 I CA -0.116 61.128 61.300 -0.093 0.000 1.193 268 I CB -0.051 37.842 38.000 -0.180 0.000 1.221 268 I HN -0.030 nan 8.210 nan 0.000 0.429 269 H N 0.621 119.733 119.070 0.071 0.000 2.755 269 H HA 0.386 4.942 4.556 -0.000 0.000 0.273 269 H C 1.215 176.556 175.328 0.021 0.000 1.055 269 H CA 0.435 56.505 56.048 0.038 0.000 1.191 269 H CB 0.633 30.412 29.762 0.028 0.000 1.536 269 H HN 0.261 nan 8.280 nan 0.000 0.529 270 T N -0.747 113.897 114.554 0.151 0.000 3.056 270 T HA 0.209 4.558 4.350 -0.001 0.000 0.243 270 T C -0.003 174.585 174.700 -0.187 0.000 0.995 270 T CA 0.382 62.462 62.100 -0.032 0.000 1.091 270 T CB 0.613 69.487 68.868 0.009 0.000 0.990 270 T HN -0.069 nan 8.240 nan 0.000 0.464 271 F N 0.901 120.958 119.950 0.178 0.000 2.603 271 F HA 0.565 5.092 4.527 -0.001 0.000 0.317 271 F C 0.188 176.093 175.800 0.174 0.000 1.066 271 F CA -1.228 56.865 58.000 0.155 0.000 0.941 271 F CB 1.498 40.554 39.000 0.094 0.000 1.291 271 F HN -0.242 nan 8.300 nan 0.000 0.472 272 S N 1.996 117.922 115.700 0.376 0.000 2.549 272 S HA 0.357 4.826 4.470 -0.001 0.000 0.279 272 S C -0.176 174.567 174.600 0.240 0.000 1.321 272 S CA -0.631 57.780 58.200 0.352 0.000 1.054 272 S CB 0.179 63.535 63.200 0.260 0.000 0.899 272 S HN 0.341 nan 8.310 nan 0.000 0.497 273 L N 5.071 126.377 121.223 0.139 0.000 2.453 273 L HA 0.218 4.558 4.340 -0.001 0.000 0.272 273 L C -1.787 175.185 176.870 0.170 0.000 1.182 273 L CA -1.667 53.105 54.840 -0.114 0.000 0.858 273 L CB -0.116 41.511 42.059 -0.718 0.000 1.120 273 L HN 0.378 nan 8.230 nan 0.000 0.474 274 P HA 0.112 nan 4.420 nan 0.000 0.271 274 P C -2.291 175.218 177.300 0.348 0.000 1.233 274 P CA -1.400 61.837 63.100 0.227 0.000 0.764 274 P CB 0.548 32.333 31.700 0.141 0.000 0.825 275 P HA -0.188 nan 4.420 nan 0.000 0.218 275 P C 1.463 178.802 177.300 0.064 0.000 1.146 275 P CA 1.645 64.866 63.100 0.201 0.000 0.813 275 P CB -0.253 31.529 31.700 0.137 0.000 0.778 276 A N -0.522 122.337 122.820 0.065 0.000 2.024 276 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 276 A C 2.023 179.602 177.584 -0.009 0.000 1.164 276 A CA 1.289 53.338 52.037 0.021 0.000 0.643 276 A CB -1.580 17.437 19.000 0.028 0.000 0.806 276 A HN 0.183 nan 8.150 nan 0.000 0.451 277 L N -1.177 120.050 121.223 0.008 0.000 2.551 277 L HA -0.008 4.331 4.340 -0.001 0.000 0.228 277 L C 1.806 178.524 176.870 -0.254 0.000 1.153 277 L CA 0.484 55.306 54.840 -0.029 0.000 0.851 277 L CB 0.049 42.217 42.059 0.182 0.000 0.959 277 L HN 0.309 nan 8.230 nan 0.000 0.451 278 V N -1.401 118.260 119.914 -0.421 0.000 3.380 278 V HA 0.063 4.183 4.120 -0.001 0.000 0.307 278 V C 1.962 177.998 176.094 -0.096 0.000 1.434 278 V CA 0.143 62.207 62.300 -0.393 0.000 1.075 278 V CB 0.211 31.580 31.823 -0.757 0.000 0.954 278 V HN 0.179 nan 8.190 nan 0.000 0.444 279 K N 1.410 121.775 120.400 -0.059 0.000 2.057 279 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 279 K C 2.337 178.972 176.600 0.057 0.000 1.049 279 K CA 2.003 58.298 56.287 0.013 0.000 0.931 279 K CB -0.404 32.094 32.500 -0.003 0.000 0.714 279 K HN 0.697 nan 8.250 nan 0.000 0.440 280 S N 0.650 116.362 115.700 0.019 0.000 2.383 280 S HA -0.120 4.350 4.470 -0.001 0.000 0.227 280 S C 1.527 176.139 174.600 0.020 0.000 1.026 280 S CA 1.214 59.427 58.200 0.021 0.000 0.981 280 S CB -0.197 63.005 63.200 0.004 0.000 0.818 280 S HN 0.171 nan 8.310 nan 0.000 0.472 281 D N 0.584 120.990 120.400 0.011 0.000 2.097 281 D HA -0.063 4.577 4.640 -0.001 0.000 0.197 281 D C 1.639 177.936 176.300 -0.006 0.000 0.984 281 D CA 1.277 55.274 54.000 -0.005 0.000 0.826 281 D CB -0.660 40.139 40.800 -0.002 0.000 0.973 281 D HN 0.567 nan 8.370 nan 0.000 0.460 282 Y N 1.341 121.580 120.300 -0.102 0.000 2.165 282 Y HA -0.288 4.262 4.550 -0.001 0.000 0.286 282 Y C 2.422 178.288 175.900 -0.056 0.000 1.155 282 Y CA 1.810 59.807 58.100 -0.173 0.000 1.164 282 Y CB -0.110 38.236 38.460 -0.191 0.000 0.978 282 Y HN -0.119 nan 8.280 nan 0.000 0.513 283 Q N 0.733 120.600 119.800 0.111 0.000 2.135 283 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 283 Q C 2.179 178.202 176.000 0.039 0.000 0.981 283 Q CA 1.956 57.812 55.803 0.088 0.000 0.856 283 Q CB -0.225 28.559 28.738 0.077 0.000 0.902 283 Q HN 0.460 nan 8.270 nan 0.000 0.425 284 R N -0.584 119.907 120.500 -0.014 0.000 2.081 284 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 284 R C 2.395 178.669 176.300 -0.043 0.000 1.131 284 R CA 1.514 57.595 56.100 -0.032 0.000 0.960 284 R CB -0.458 29.801 30.300 -0.068 0.000 0.856 284 R HN 0.307 nan 8.270 nan 0.000 0.436 285 L N -0.729 120.421 121.223 -0.122 0.000 2.017 285 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 285 L C 2.434 179.348 176.870 0.073 0.000 1.073 285 L CA 1.333 56.129 54.840 -0.074 0.000 0.745 285 L CB -0.628 41.277 42.059 -0.257 0.000 0.894 285 L HN 0.160 nan 8.230 nan 0.000 0.432 286 Y N 1.070 121.215 120.300 -0.258 0.000 2.081 286 Y HA -0.371 4.179 4.550 -0.001 0.000 0.280 286 Y C 2.729 178.598 175.900 -0.051 0.000 1.163 286 Y CA 2.256 60.240 58.100 -0.194 0.000 1.135 286 Y CB -0.171 38.152 38.460 -0.229 0.000 0.970 286 Y HN 0.226 nan 8.280 nan 0.000 0.498 287 E N -0.651 119.606 120.200 0.095 0.000 2.070 287 E HA -0.314 4.035 4.350 -0.001 0.000 0.197 287 E C 2.190 178.735 176.600 -0.092 0.000 1.004 287 E CA 1.626 58.036 56.400 0.016 0.000 0.805 287 E CB -0.629 29.107 29.700 0.060 0.000 0.744 287 E HN 0.533 nan 8.360 nan 0.000 0.451 288 F N 0.258 120.093 119.950 -0.192 0.000 2.095 288 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 288 F C 1.787 177.323 175.800 -0.440 0.000 1.104 288 F CA 1.743 59.562 58.000 -0.300 0.000 1.232 288 F CB -0.455 38.337 39.000 -0.348 0.000 0.987 288 F HN 0.036 nan 8.300 nan 0.000 0.475 289 F N -0.313 119.430 119.950 -0.346 0.000 2.146 289 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 289 F C 2.191 177.610 175.800 -0.634 0.000 1.096 289 F CA 1.221 58.875 58.000 -0.577 0.000 1.275 289 F CB -1.013 37.730 39.000 -0.429 0.000 1.008 289 F HN 0.051 nan 8.300 nan 0.000 0.480 290 L N 0.458 121.399 121.223 -0.470 0.000 2.042 290 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 290 L C 2.035 178.707 176.870 -0.330 0.000 1.076 290 L CA 1.960 56.540 54.840 -0.434 0.000 0.749 290 L CB -0.683 41.098 42.059 -0.464 0.000 0.893 290 L HN 0.143 nan 8.230 nan 0.000 0.432 291 E N -1.475 118.515 120.200 -0.350 0.000 2.285 291 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 291 E C 1.884 178.266 176.600 -0.363 0.000 0.997 291 E CA 0.991 57.214 56.400 -0.296 0.000 0.845 291 E CB 0.099 29.654 29.700 -0.243 0.000 0.782 291 E HN 0.481 nan 8.360 nan 0.000 0.491 292 S N 0.160 115.518 115.700 -0.570 0.000 2.503 292 S HA 0.144 4.613 4.470 -0.001 0.000 0.215 292 S C 1.489 175.860 174.600 -0.381 0.000 1.003 292 S CA 0.217 58.064 58.200 -0.588 0.000 0.910 292 S CB 0.826 63.364 63.200 -1.104 0.000 0.790 292 S HN 0.212 nan 8.310 nan 0.000 0.514 293 A N 1.500 124.093 122.820 -0.379 0.000 2.476 293 A HA 0.573 4.892 4.320 -0.001 0.000 0.263 293 A C 1.820 179.382 177.584 -0.036 0.000 1.342 293 A CA 0.307 52.242 52.037 -0.170 0.000 0.926 293 A CB -0.903 17.956 19.000 -0.235 0.000 1.019 293 A HN 0.401 nan 8.150 nan 0.000 0.515 294 G N 0.463 109.229 108.800 -0.056 0.000 2.599 294 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.219 294 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.219 294 G C 1.363 176.275 174.900 0.022 0.000 1.193 294 G CA 1.278 46.360 45.100 -0.029 0.000 0.778 294 G HN 0.640 nan 8.290 nan 0.000 0.589 295 E N -0.289 119.951 120.200 0.066 0.000 2.077 295 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 295 E C 2.560 179.264 176.600 0.174 0.000 0.989 295 E CA 0.811 57.279 56.400 0.114 0.000 0.800 295 E CB -0.070 29.708 29.700 0.130 0.000 0.746 295 E HN 0.372 nan 8.360 nan 0.000 0.452 296 I N 0.969 121.657 120.570 0.197 0.000 2.315 296 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 296 I C 2.322 178.478 176.117 0.064 0.000 1.117 296 I CA 1.011 62.447 61.300 0.226 0.000 1.404 296 I CB -1.027 37.118 38.000 0.242 0.000 1.071 296 I HN 0.249 nan 8.210 nan 0.000 0.419 297 L N -0.082 121.154 121.223 0.021 0.000 2.201 297 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 297 L C 2.570 179.407 176.870 -0.054 0.000 1.105 297 L CA 0.530 55.349 54.840 -0.035 0.000 0.775 297 L CB -0.509 41.519 42.059 -0.052 0.000 0.913 297 L HN 0.033 nan 8.230 nan 0.000 0.440 298 V N -0.179 119.709 119.914 -0.044 0.000 2.427 298 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 298 V C 2.491 178.499 176.094 -0.144 0.000 1.051 298 V CA 1.860 64.119 62.300 -0.068 0.000 1.048 298 V CB -0.343 31.458 31.823 -0.035 0.000 0.666 298 V HN 0.418 nan 8.190 nan 0.000 0.456 299 E N 0.880 120.937 120.200 -0.239 0.000 2.072 299 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 299 E C 2.142 178.587 176.600 -0.258 0.000 0.985 299 E CA 1.527 57.666 56.400 -0.434 0.000 0.801 299 E CB -0.473 28.637 29.700 -0.984 0.000 0.750 299 E HN 0.496 nan 8.360 nan 0.000 0.452 300 A N 0.989 123.711 122.820 -0.165 0.000 1.883 300 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 300 A C 1.895 179.421 177.584 -0.097 0.000 1.186 300 A CA 2.047 54.015 52.037 -0.114 0.000 0.624 300 A CB -0.902 18.047 19.000 -0.085 0.000 0.822 300 A HN 0.313 nan 8.150 nan 0.000 0.444 301 D N -0.152 120.195 120.400 -0.088 0.000 2.116 301 D HA -0.166 4.474 4.640 -0.001 0.000 0.193 301 D C 1.910 178.166 176.300 -0.073 0.000 0.998 301 D CA 1.736 55.695 54.000 -0.068 0.000 0.836 301 D CB -0.340 40.425 40.800 -0.059 0.000 0.951 301 D HN 0.543 nan 8.370 nan 0.000 0.449 302 K N 0.001 120.341 120.400 -0.100 0.000 2.148 302 K HA 0.004 4.324 4.320 -0.001 0.000 0.204 302 K C 2.108 178.656 176.600 -0.086 0.000 1.050 302 K CA 0.443 56.673 56.287 -0.096 0.000 0.942 302 K CB -0.070 32.353 32.500 -0.128 0.000 0.724 302 K HN 0.145 nan 8.250 nan 0.000 0.446 303 L N -0.148 121.015 121.223 -0.099 0.000 2.552 303 L HA 0.032 4.371 4.340 -0.001 0.000 0.227 303 L C 1.014 177.851 176.870 -0.054 0.000 1.146 303 L CA 0.465 55.258 54.840 -0.079 0.000 0.858 303 L CB -0.176 41.826 42.059 -0.095 0.000 0.969 303 L HN 0.473 nan 8.230 nan 0.000 0.451 304 G N 0.803 109.573 108.800 -0.049 0.000 2.137 304 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.237 304 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.237 304 G C 0.093 174.977 174.900 -0.026 0.000 1.002 304 G CA -0.134 44.947 45.100 -0.032 0.000 0.702 304 G HN 0.297 nan 8.290 nan 0.000 0.515 305 I N 1.677 122.223 120.570 -0.040 0.000 2.428 305 I HA 0.458 4.628 4.170 -0.001 0.000 0.296 305 I C 1.240 177.338 176.117 -0.031 0.000 0.985 305 I CA -0.419 60.858 61.300 -0.039 0.000 1.260 305 I CB 1.712 39.673 38.000 -0.065 0.000 1.389 305 I HN 0.325 nan 8.210 nan 0.000 0.484 306 S N 5.440 121.133 115.700 -0.012 0.000 2.579 306 S HA 0.214 4.684 4.470 -0.001 0.000 0.275 306 S C 1.050 175.635 174.600 -0.024 0.000 1.345 306 S CA -0.452 57.749 58.200 0.003 0.000 1.031 306 S CB 0.991 64.223 63.200 0.052 0.000 0.892 306 S HN 0.639 nan 8.310 nan 0.000 0.529 307 R N 0.951 121.442 120.500 -0.016 0.000 2.120 307 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 307 R C 2.341 178.622 176.300 -0.032 0.000 1.123 307 R CA 1.615 57.693 56.100 -0.037 0.000 0.975 307 R CB -0.398 29.881 30.300 -0.036 0.000 0.866 307 R HN 0.935 nan 8.270 nan 0.000 0.446 308 E N 1.340 121.564 120.200 0.040 0.000 2.031 308 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 308 E C 1.922 178.515 176.600 -0.012 0.000 0.994 308 E CA 1.507 57.978 56.400 0.118 0.000 0.800 308 E CB 0.041 29.881 29.700 0.234 0.000 0.752 308 E HN 0.339 nan 8.360 nan 0.000 0.447 309 E N -0.096 119.993 120.200 -0.184 0.000 2.077 309 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 309 E C 1.953 178.392 176.600 -0.268 0.000 0.989 309 E CA 1.118 57.184 56.400 -0.558 0.000 0.800 309 E CB -0.206 29.184 29.700 -0.518 0.000 0.746 309 E HN 0.356 nan 8.360 nan 0.000 0.452 310 A N 0.258 122.981 122.820 -0.161 0.000 1.883 310 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 310 A C 2.410 179.919 177.584 -0.125 0.000 1.186 310 A CA 2.179 54.143 52.037 -0.122 0.000 0.624 310 A CB -1.074 17.868 19.000 -0.097 0.000 0.822 310 A HN 0.368 nan 8.150 nan 0.000 0.444 311 T N -0.812 113.642 114.554 -0.166 0.000 2.708 311 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 311 T C 1.711 176.282 174.700 -0.216 0.000 1.037 311 T CA 1.905 63.840 62.100 -0.275 0.000 1.146 311 T CB -0.502 68.047 68.868 -0.532 0.000 0.865 311 T HN 0.745 nan 8.240 nan 0.000 0.435 312 H N 0.928 120.031 119.070 0.054 0.000 2.387 312 H HA -0.033 4.522 4.556 -0.001 0.000 0.299 312 H C 2.376 177.743 175.328 0.065 0.000 1.099 312 H CA 1.549 57.684 56.048 0.145 0.000 1.315 312 H CB -0.115 29.755 29.762 0.179 0.000 1.380 312 H HN 0.319 nan 8.280 nan 0.000 0.513 313 N N -0.187 118.555 118.700 0.069 0.000 2.216 313 N HA -0.063 4.677 4.740 -0.001 0.000 0.183 313 N C 1.493 177.015 175.510 0.021 0.000 1.017 313 N CA 0.587 53.655 53.050 0.031 0.000 0.861 313 N CB 0.049 38.501 38.487 -0.060 0.000 0.986 313 N HN 0.214 nan 8.380 nan 0.000 0.428 314 L N 0.310 121.496 121.223 -0.063 0.000 2.056 314 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 314 L C 2.220 178.900 176.870 -0.317 0.000 1.078 314 L CA 0.707 55.498 54.840 -0.082 0.000 0.749 314 L CB -0.449 41.595 42.059 -0.025 0.000 0.901 314 L HN 0.259 nan 8.230 nan 0.000 0.433 315 L N -0.886 119.960 121.223 -0.628 0.000 1.989 315 L HA -0.291 4.048 4.340 -0.001 0.000 0.211 315 L C 2.568 179.294 176.870 -0.241 0.000 1.071 315 L CA 1.660 55.880 54.840 -1.034 0.000 0.749 315 L CB -0.272 41.344 42.059 -0.737 0.000 0.890 315 L HN 0.110 nan 8.230 nan 0.000 0.431 316 F N 0.263 120.210 119.950 -0.004 0.000 2.102 316 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 316 F C 2.417 178.386 175.800 0.283 0.000 1.105 316 F CA 1.613 59.802 58.000 0.316 0.000 1.239 316 F CB -0.291 38.877 39.000 0.280 0.000 0.991 316 F HN 0.168 nan 8.300 nan 0.000 0.474 317 A N -0.895 122.154 122.820 0.381 0.000 1.933 317 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 317 A C 2.125 179.899 177.584 0.317 0.000 1.175 317 A CA 2.246 54.463 52.037 0.300 0.000 0.628 317 A CB -1.259 17.823 19.000 0.138 0.000 0.814 317 A HN 0.431 nan 8.150 nan 0.000 0.444 318 T N -1.484 113.249 114.554 0.299 0.000 2.851 318 T HA -0.091 4.259 4.350 -0.001 0.000 0.262 318 T C 1.883 176.879 174.700 0.493 0.000 1.043 318 T CA 1.471 63.849 62.100 0.464 0.000 1.140 318 T CB -0.400 68.853 68.868 0.642 0.000 0.872 318 T HN 0.562 nan 8.240 nan 0.000 0.446 319 C N -0.100 119.447 119.300 0.413 0.000 2.519 319 C HA 0.337 4.797 4.460 -0.001 0.000 0.281 319 C C 2.230 177.538 174.990 0.531 0.000 1.331 319 C CA -0.495 58.800 59.018 0.460 0.000 1.725 319 C CB -1.018 26.909 27.740 0.311 0.000 2.079 319 C HN 0.537 nan 8.230 nan 0.000 0.496 320 F N 1.990 122.093 119.950 0.255 0.000 2.138 320 F HA 0.024 4.550 4.527 -0.001 0.000 0.283 320 F C 2.149 178.066 175.800 0.194 0.000 1.100 320 F CA 1.655 59.692 58.000 0.062 0.000 1.189 320 F CB -0.352 38.209 39.000 -0.731 0.000 1.060 320 F HN 0.162 nan 8.300 nan 0.000 0.492 321 N N -0.647 118.394 118.700 0.569 0.000 2.039 321 N HA -0.168 4.572 4.740 -0.001 0.000 0.193 321 N C 1.502 177.269 175.510 0.429 0.000 1.044 321 N CA 2.389 55.760 53.050 0.536 0.000 0.847 321 N CB -0.516 38.240 38.487 0.448 0.000 1.030 321 N HN 0.211 nan 8.380 nan 0.000 0.422 322 T N -0.747 114.056 114.554 0.416 0.000 2.706 322 T HA -0.106 4.243 4.350 -0.001 0.000 0.255 322 T C 1.379 176.289 174.700 0.351 0.000 1.048 322 T CA 0.726 63.059 62.100 0.388 0.000 1.153 322 T CB -0.615 68.500 68.868 0.413 0.000 0.865 322 T HN 0.387 nan 8.240 nan 0.000 0.414 323 W N 2.013 123.444 121.300 0.219 0.000 2.358 323 W HA 0.007 4.666 4.660 -0.001 0.000 0.303 323 W C 2.425 179.001 176.519 0.094 0.000 1.208 323 W CA 1.300 58.745 57.345 0.166 0.000 1.274 323 W CB -0.758 28.859 29.460 0.263 0.000 1.138 323 W HN 0.298 nan 8.180 nan 0.000 0.515 324 G N 0.140 109.110 108.800 0.283 0.000 2.418 324 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 324 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 324 G C 1.669 176.526 174.900 -0.072 0.000 1.158 324 G CA 1.150 46.248 45.100 -0.003 0.000 0.771 324 G HN 0.501 nan 8.290 nan 0.000 0.545 325 G N 0.640 109.479 108.800 0.064 0.000 2.418 325 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 325 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 325 G C 1.896 176.754 174.900 -0.070 0.000 1.158 325 G CA 0.938 46.080 45.100 0.069 0.000 0.771 325 G HN 0.423 nan 8.290 nan 0.000 0.545 326 M N 0.129 119.623 119.600 -0.176 0.000 2.229 326 M HA 0.030 4.510 4.480 -0.001 0.000 0.264 326 M C 2.445 178.477 176.300 -0.445 0.000 1.063 326 M CA 1.379 56.419 55.300 -0.433 0.000 1.114 326 M CB -0.158 32.100 32.600 -0.570 0.000 1.387 326 M HN 0.230 nan 8.290 nan 0.000 0.420 327 K N 1.278 121.372 120.400 -0.511 0.000 2.103 327 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 327 K C 1.515 177.981 176.600 -0.223 0.000 1.048 327 K CA 1.479 57.460 56.287 -0.510 0.000 0.930 327 K CB -0.086 31.951 32.500 -0.770 0.000 0.716 327 K HN 0.310 nan 8.250 nan 0.000 0.444 328 I N 0.280 120.765 120.570 -0.141 0.000 2.296 328 I HA -0.184 3.985 4.170 -0.001 0.000 0.242 328 I C 2.225 178.361 176.117 0.032 0.000 1.087 328 I CA 0.269 61.553 61.300 -0.028 0.000 1.393 328 I CB -0.199 37.807 38.000 0.010 0.000 1.093 328 I HN 0.167 nan 8.210 nan 0.000 0.421 329 L N 0.451 121.692 121.223 0.029 0.000 1.994 329 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 329 L C 2.276 179.295 176.870 0.248 0.000 1.071 329 L CA 2.056 56.965 54.840 0.116 0.000 0.745 329 L CB -0.705 41.410 42.059 0.093 0.000 0.892 329 L HN 0.009 nan 8.230 nan 0.000 0.431 330 F N 0.191 120.096 119.950 -0.075 0.000 2.102 330 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 330 F C -0.164 175.684 175.800 0.080 0.000 1.105 330 F CA 0.864 58.792 58.000 -0.120 0.000 1.239 330 F CB -2.558 36.225 39.000 -0.362 0.000 0.991 330 F HN 0.186 nan 8.300 nan 0.000 0.474 331 P HA -0.141 nan 4.420 nan 0.000 0.216 331 P C 1.065 178.420 177.300 0.091 0.000 1.150 331 P CA 1.776 65.020 63.100 0.241 0.000 0.837 331 P CB -0.187 31.655 31.700 0.237 0.000 0.786 332 N N -1.269 117.497 118.700 0.110 0.000 2.166 332 N HA -0.095 4.644 4.740 -0.001 0.000 0.186 332 N C 1.707 177.259 175.510 0.069 0.000 1.019 332 N CA 0.984 54.084 53.050 0.084 0.000 0.856 332 N CB -0.338 38.212 38.487 0.105 0.000 0.993 332 N HN 0.124 nan 8.380 nan 0.000 0.426 333 M N 0.181 119.847 119.600 0.110 0.000 2.117 333 M HA -0.128 4.352 4.480 -0.001 0.000 0.262 333 M C 2.110 178.450 176.300 0.066 0.000 1.065 333 M CA 1.102 56.471 55.300 0.115 0.000 1.114 333 M CB -0.140 32.571 32.600 0.186 0.000 1.361 333 M HN 0.008 nan 8.290 nan 0.000 0.408 334 V N 0.705 120.617 119.914 -0.002 0.000 2.295 334 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 334 V C 2.356 178.453 176.094 0.006 0.000 1.049 334 V CA 2.036 64.260 62.300 -0.127 0.000 1.024 334 V CB -0.746 30.730 31.823 -0.577 0.000 0.648 334 V HN 0.475 nan 8.190 nan 0.000 0.447 335 K N -0.251 120.125 120.400 -0.041 0.000 2.009 335 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 335 K C 2.434 178.994 176.600 -0.068 0.000 1.049 335 K CA 1.469 57.740 56.287 -0.026 0.000 0.929 335 K CB -0.097 32.392 32.500 -0.017 0.000 0.714 335 K HN 0.205 nan 8.250 nan 0.000 0.440 336 R N 0.534 120.937 120.500 -0.162 0.000 2.073 336 R HA 0.011 4.350 4.340 -0.001 0.000 0.229 336 R C 2.362 178.337 176.300 -0.543 0.000 1.120 336 R CA 1.116 56.920 56.100 -0.493 0.000 0.967 336 R CB -0.583 29.259 30.300 -0.762 0.000 0.862 336 R HN 0.374 nan 8.270 nan 0.000 0.436 337 I N 0.097 120.555 120.570 -0.187 0.000 2.315 337 I HA -0.149 4.021 4.170 -0.001 0.000 0.248 337 I C 2.466 178.686 176.117 0.171 0.000 1.117 337 I CA 1.383 62.734 61.300 0.085 0.000 1.404 337 I CB -0.753 37.418 38.000 0.285 0.000 1.071 337 I HN 0.212 nan 8.210 nan 0.000 0.419 338 G N 0.997 109.895 108.800 0.164 0.000 2.491 338 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.218 338 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.218 338 G C 1.784 176.666 174.900 -0.031 0.000 1.180 338 G CA 0.614 45.749 45.100 0.058 0.000 0.774 338 G HN 0.311 nan 8.290 nan 0.000 0.562 339 R N 0.502 120.956 120.500 -0.077 0.000 2.237 339 R HA 0.147 4.487 4.340 -0.001 0.000 0.219 339 R C 2.785 178.992 176.300 -0.155 0.000 1.080 339 R CA 0.647 56.670 56.100 -0.127 0.000 0.995 339 R CB -0.177 30.044 30.300 -0.132 0.000 0.875 339 R HN 0.361 nan 8.270 nan 0.000 0.462 340 A N 0.967 123.708 122.820 -0.130 0.000 2.121 340 A HA 0.160 4.479 4.320 -0.001 0.000 0.218 340 A C 1.006 178.465 177.584 -0.208 0.000 1.154 340 A CA 1.032 53.024 52.037 -0.074 0.000 0.679 340 A CB -0.288 18.774 19.000 0.104 0.000 0.795 340 A HN 0.438 nan 8.150 nan 0.000 0.458 341 G N -2.538 106.017 108.800 -0.408 0.000 2.699 341 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.686 341 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.686 341 G C 0.037 174.461 174.900 -0.793 0.000 1.301 341 G CA 0.054 44.807 45.100 -0.578 0.000 0.816 341 G HN 0.591 nan 8.290 nan 0.000 0.595 342 H N 0.356 119.091 119.070 -0.560 0.000 2.457 342 H HA -0.053 4.503 4.556 -0.001 0.000 0.294 342 H C 2.772 177.948 175.328 -0.252 0.000 1.064 342 H CA 1.752 57.541 56.048 -0.430 0.000 1.330 342 H CB 0.253 29.899 29.762 -0.193 0.000 1.395 342 H HN 0.521 nan 8.280 nan 0.000 0.541 343 Q N 0.386 120.119 119.800 -0.112 0.000 2.050 343 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 343 Q C 2.544 178.486 176.000 -0.096 0.000 0.980 343 Q CA 1.294 57.048 55.803 -0.081 0.000 0.840 343 Q CB -0.133 28.556 28.738 -0.082 0.000 0.898 343 Q HN 0.249 nan 8.270 nan 0.000 0.424 344 V N 0.490 120.325 119.914 -0.132 0.000 2.295 344 V HA -0.319 3.800 4.120 -0.001 0.000 0.246 344 V C 1.864 177.896 176.094 -0.103 0.000 1.049 344 V CA 2.180 64.420 62.300 -0.100 0.000 1.024 344 V CB -0.722 31.068 31.823 -0.056 0.000 0.648 344 V HN 0.514 nan 8.190 nan 0.000 0.447 345 H N 0.045 118.995 119.070 -0.200 0.000 2.319 345 H HA -0.166 4.389 4.556 -0.001 0.000 0.299 345 H C 2.340 177.475 175.328 -0.322 0.000 1.092 345 H CA 1.452 57.312 56.048 -0.314 0.000 1.302 345 H CB -0.033 29.744 29.762 0.024 0.000 1.373 345 H HN 0.412 nan 8.280 nan 0.000 0.497 346 N N 0.773 119.461 118.700 -0.019 0.000 2.120 346 N HA -0.101 4.639 4.740 -0.001 0.000 0.188 346 N C 1.867 177.316 175.510 -0.102 0.000 1.024 346 N CA 0.810 53.835 53.050 -0.041 0.000 0.852 346 N CB -0.234 38.242 38.487 -0.018 0.000 1.003 346 N HN 0.354 nan 8.380 nan 0.000 0.424 347 R N 0.437 120.864 120.500 -0.122 0.000 2.081 347 R HA 0.013 4.352 4.340 -0.001 0.000 0.235 347 R C 2.218 178.411 176.300 -0.179 0.000 1.131 347 R CA 0.729 56.755 56.100 -0.124 0.000 0.960 347 R CB -0.435 29.802 30.300 -0.104 0.000 0.856 347 R HN 0.232 nan 8.270 nan 0.000 0.436 348 L N 0.055 121.088 121.223 -0.316 0.000 2.027 348 L HA -0.153 4.186 4.340 -0.001 0.000 0.206 348 L C 2.717 179.396 176.870 -0.318 0.000 1.074 348 L CA 1.299 55.886 54.840 -0.422 0.000 0.745 348 L CB -0.581 40.948 42.059 -0.884 0.000 0.898 348 L HN 0.220 nan 8.230 nan 0.000 0.433 349 A N -0.128 122.504 122.820 -0.313 0.000 1.908 349 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 349 A C 2.179 179.732 177.584 -0.051 0.000 1.181 349 A CA 2.081 54.081 52.037 -0.062 0.000 0.627 349 A CB -0.524 18.502 19.000 0.043 0.000 0.818 349 A HN 0.420 nan 8.150 nan 0.000 0.445 350 E N 0.196 120.354 120.200 -0.069 0.000 2.051 350 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 350 E C 1.961 178.533 176.600 -0.047 0.000 0.991 350 E CA 1.793 58.164 56.400 -0.048 0.000 0.799 350 E CB -0.336 29.335 29.700 -0.047 0.000 0.748 350 E HN 0.713 nan 8.360 nan 0.000 0.449 351 E N -0.108 120.054 120.200 -0.064 0.000 2.031 351 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 351 E C 2.200 178.775 176.600 -0.041 0.000 0.994 351 E CA 1.659 58.028 56.400 -0.052 0.000 0.800 351 E CB -0.269 29.392 29.700 -0.065 0.000 0.752 351 E HN 0.384 nan 8.360 nan 0.000 0.447 352 I N 0.486 121.029 120.570 -0.045 0.000 2.142 352 I HA -0.291 3.879 4.170 -0.001 0.000 0.240 352 I C 2.785 178.889 176.117 -0.022 0.000 1.078 352 I CA 1.394 62.676 61.300 -0.030 0.000 1.343 352 I CB -0.249 37.743 38.000 -0.014 0.000 1.046 352 I HN 0.085 nan 8.210 nan 0.000 0.405 353 R N 0.533 121.021 120.500 -0.021 0.000 2.081 353 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 353 R C 2.537 178.826 176.300 -0.017 0.000 1.131 353 R CA 1.814 57.902 56.100 -0.019 0.000 0.960 353 R CB -0.481 29.807 30.300 -0.020 0.000 0.856 353 R HN 0.480 nan 8.270 nan 0.000 0.436 354 S N 0.182 115.871 115.700 -0.019 0.000 2.406 354 S HA -0.049 4.420 4.470 -0.001 0.000 0.228 354 S C 2.120 176.713 174.600 -0.011 0.000 1.020 354 S CA 0.882 59.073 58.200 -0.015 0.000 0.965 354 S CB -0.296 62.893 63.200 -0.017 0.000 0.798 354 S HN 0.046 nan 8.310 nan 0.000 0.488 355 V N 2.119 122.026 119.914 -0.012 0.000 2.358 355 V HA -0.066 4.053 4.120 -0.001 0.000 0.246 355 V C 2.449 178.542 176.094 -0.001 0.000 1.047 355 V CA 1.710 64.006 62.300 -0.007 0.000 1.035 355 V CB -0.679 31.139 31.823 -0.008 0.000 0.658 355 V HN 0.489 nan 8.190 nan 0.000 0.452 356 I N -0.146 120.423 120.570 -0.002 0.000 2.226 356 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 356 I C 2.565 178.684 176.117 0.003 0.000 1.100 356 I CA 1.745 63.048 61.300 0.005 0.000 1.374 356 I CB -0.415 37.587 38.000 0.002 0.000 1.057 356 I HN 0.269 nan 8.210 nan 0.000 0.413 357 K N 0.910 121.308 120.400 -0.002 0.000 2.032 357 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 357 K C 2.181 178.780 176.600 -0.001 0.000 1.048 357 K CA 1.882 58.167 56.287 -0.003 0.000 0.927 357 K CB -0.022 32.474 32.500 -0.006 0.000 0.712 357 K HN 0.133 nan 8.250 nan 0.000 0.441 358 S N 0.837 116.537 115.700 -0.001 0.000 2.474 358 S HA -0.083 4.386 4.470 -0.001 0.000 0.235 358 S C 1.187 175.788 174.600 0.003 0.000 0.997 358 S CA 0.942 59.142 58.200 -0.000 0.000 0.949 358 S CB -0.212 62.987 63.200 -0.001 0.000 0.766 358 S HN 0.362 nan 8.310 nan 0.000 0.517 359 N N 0.617 119.321 118.700 0.005 0.000 2.322 359 N HA 0.183 4.922 4.740 -0.001 0.000 0.216 359 N C 0.871 176.386 175.510 0.009 0.000 1.144 359 N CA 0.508 53.563 53.050 0.008 0.000 0.830 359 N CB -0.127 38.369 38.487 0.014 0.000 1.034 359 N HN 0.332 nan 8.380 nan 0.000 0.484 360 G N -1.007 107.797 108.800 0.006 0.000 2.148 360 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.254 360 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.254 360 G C 0.881 175.786 174.900 0.008 0.000 0.981 360 G CA 0.190 45.294 45.100 0.006 0.000 0.670 360 G HN 1.009 nan 8.290 nan 0.000 0.528 361 G N -1.739 107.067 108.800 0.009 0.000 2.175 361 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.244 361 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.244 361 G C -0.044 174.868 174.900 0.020 0.000 0.982 361 G CA 0.882 45.989 45.100 0.011 0.000 0.641 361 G HN 1.070 nan 8.290 nan 0.000 0.527 362 E N -0.523 119.693 120.200 0.027 0.000 2.227 362 E HA 0.609 4.959 4.350 -0.001 0.000 0.268 362 E C -0.703 175.935 176.600 0.063 0.000 0.907 362 E CA -1.069 55.358 56.400 0.045 0.000 0.786 362 E CB 2.354 32.077 29.700 0.038 0.000 1.191 362 E HN 0.221 nan 8.360 nan 0.000 0.411 363 L N 2.196 123.484 121.223 0.109 0.000 2.281 363 L HA 0.289 4.628 4.340 -0.001 0.000 0.285 363 L C -0.141 176.873 176.870 0.240 0.000 1.074 363 L CA 0.270 55.211 54.840 0.169 0.000 0.817 363 L CB 0.629 42.798 42.059 0.183 0.000 1.168 363 L HN 0.623 nan 8.230 nan 0.000 0.434 364 T N 1.519 116.178 114.554 0.174 0.000 2.907 364 T HA 0.353 4.703 4.350 -0.001 0.000 0.290 364 T C 1.154 175.945 174.700 0.151 0.000 1.066 364 T CA -0.937 61.210 62.100 0.078 0.000 1.012 364 T CB 1.104 69.971 68.868 -0.002 0.000 1.184 364 T HN 0.445 nan 8.240 nan 0.000 0.522 365 M N 0.966 120.604 119.600 0.063 0.000 2.108 365 M HA 0.010 4.489 4.480 -0.001 0.000 0.261 365 M C 2.559 178.900 176.300 0.068 0.000 1.066 365 M CA 2.263 57.630 55.300 0.112 0.000 1.107 365 M CB -1.984 30.643 32.600 0.044 0.000 1.356 365 M HN 0.986 nan 8.290 nan 0.000 0.406 366 G N -0.125 108.695 108.800 0.035 0.000 2.440 366 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.218 366 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.218 366 G C 1.684 176.603 174.900 0.031 0.000 1.154 366 G CA 1.342 46.458 45.100 0.026 0.000 0.767 366 G HN 0.556 nan 8.290 nan 0.000 0.552 367 A N 0.855 123.699 122.820 0.039 0.000 1.877 367 A HA 0.039 4.358 4.320 -0.001 0.000 0.216 367 A C 2.397 179.997 177.584 0.026 0.000 1.186 367 A CA 1.312 53.369 52.037 0.033 0.000 0.620 367 A CB -0.383 18.642 19.000 0.042 0.000 0.822 367 A HN 0.376 nan 8.150 nan 0.000 0.443 368 I N -0.145 120.449 120.570 0.040 0.000 2.264 368 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 368 I C 2.180 178.298 176.117 0.002 0.000 1.111 368 I CA 1.283 62.588 61.300 0.008 0.000 1.382 368 I CB -0.370 37.635 38.000 0.009 0.000 1.060 368 I HN 0.277 nan 8.210 nan 0.000 0.418 369 E N 1.103 121.315 120.200 0.020 0.000 2.265 369 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 369 E C 1.823 178.436 176.600 0.020 0.000 0.996 369 E CA 0.944 57.358 56.400 0.023 0.000 0.832 369 E CB -0.140 29.579 29.700 0.032 0.000 0.756 369 E HN 0.548 nan 8.360 nan 0.000 0.491 370 K N -0.188 120.220 120.400 0.014 0.000 2.426 370 K HA 0.168 4.487 4.320 -0.001 0.000 0.193 370 K C 0.733 177.334 176.600 0.002 0.000 1.028 370 K CA 0.070 56.363 56.287 0.010 0.000 1.047 370 K CB 0.152 32.656 32.500 0.008 0.000 0.821 370 K HN 0.058 nan 8.250 nan 0.000 0.513 371 M N 1.681 121.277 119.600 -0.006 0.000 3.176 371 M HA 0.076 4.555 4.480 -0.001 0.000 0.284 371 M C 0.339 176.630 176.300 -0.015 0.000 1.392 371 M CA 0.103 55.391 55.300 -0.019 0.000 1.520 371 M CB 0.252 32.831 32.600 -0.035 0.000 1.100 371 M HN 0.073 nan 8.290 nan 0.000 0.555 372 E N 0.901 121.101 120.200 -0.000 0.000 2.051 372 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 372 E C 1.751 178.363 176.600 0.019 0.000 0.991 372 E CA 1.133 57.546 56.400 0.021 0.000 0.799 372 E CB 0.069 29.785 29.700 0.027 0.000 0.748 372 E HN 0.550 nan 8.360 nan 0.000 0.449 373 L N 0.952 122.170 121.223 -0.008 0.000 2.093 373 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 373 L C 2.205 179.060 176.870 -0.026 0.000 1.085 373 L CA 1.774 56.603 54.840 -0.018 0.000 0.755 373 L CB -0.543 41.487 42.059 -0.048 0.000 0.904 373 L HN 0.032 nan 8.230 nan 0.000 0.435 374 T N -0.361 114.165 114.554 -0.046 0.000 2.684 374 T HA -0.209 4.141 4.350 -0.001 0.000 0.267 374 T C 1.882 176.532 174.700 -0.083 0.000 1.036 374 T CA 1.773 63.838 62.100 -0.058 0.000 1.148 374 T CB -0.161 68.667 68.868 -0.067 0.000 0.863 374 T HN 0.341 nan 8.240 nan 0.000 0.436 375 K N 0.901 121.248 120.400 -0.088 0.000 2.057 375 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 375 K C 2.782 179.297 176.600 -0.142 0.000 1.049 375 K CA 1.348 57.525 56.287 -0.185 0.000 0.931 375 K CB -0.329 32.120 32.500 -0.085 0.000 0.714 375 K HN 0.195 nan 8.250 nan 0.000 0.440 376 S N 0.792 116.534 115.700 0.070 0.000 2.356 376 S HA -0.119 4.351 4.470 -0.001 0.000 0.223 376 S C 1.985 176.688 174.600 0.171 0.000 1.032 376 S CA 1.205 59.550 58.200 0.241 0.000 1.005 376 S CB -0.186 63.135 63.200 0.202 0.000 0.867 376 S HN 0.202 nan 8.310 nan 0.000 0.449 377 V N 1.288 121.233 119.914 0.053 0.000 2.626 377 V HA -0.039 4.081 4.120 -0.001 0.000 0.252 377 V C 2.173 178.323 176.094 0.093 0.000 1.067 377 V CA 1.693 64.025 62.300 0.054 0.000 1.081 377 V CB -0.252 31.622 31.823 0.085 0.000 0.686 377 V HN 0.458 nan 8.190 nan 0.000 0.468 378 V N -0.564 119.342 119.914 -0.013 0.000 2.307 378 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 378 V C 2.254 178.323 176.094 -0.042 0.000 1.045 378 V CA 2.200 64.455 62.300 -0.075 0.000 1.024 378 V CB -0.859 30.822 31.823 -0.236 0.000 0.651 378 V HN 0.606 nan 8.190 nan 0.000 0.449 379 Y N 0.635 120.902 120.300 -0.056 0.000 2.224 379 Y HA -0.193 4.356 4.550 -0.001 0.000 0.289 379 Y C 2.541 178.414 175.900 -0.045 0.000 1.146 379 Y CA 1.618 59.600 58.100 -0.196 0.000 1.182 379 Y CB -0.569 37.539 38.460 -0.585 0.000 0.983 379 Y HN 0.333 nan 8.280 nan 0.000 0.524 380 E N -0.660 119.706 120.200 0.276 0.000 2.152 380 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 380 E C 2.110 178.875 176.600 0.274 0.000 0.983 380 E CA 1.238 57.763 56.400 0.208 0.000 0.818 380 E CB -0.461 29.106 29.700 -0.221 0.000 0.758 380 E HN 0.394 nan 8.360 nan 0.000 0.467 381 C N -0.089 119.429 119.300 0.363 0.000 2.446 381 C HA -0.023 4.436 4.460 -0.001 0.000 0.277 381 C C 2.528 177.695 174.990 0.296 0.000 1.275 381 C CA 0.560 59.846 59.018 0.448 0.000 1.727 381 C CB -1.026 26.894 27.740 0.301 0.000 2.010 381 C HN 0.450 nan 8.230 nan 0.000 0.486 382 L N 0.244 121.577 121.223 0.184 0.000 2.141 382 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 382 L C 2.872 179.866 176.870 0.206 0.000 1.094 382 L CA 1.265 56.186 54.840 0.135 0.000 0.763 382 L CB -0.667 41.408 42.059 0.027 0.000 0.908 382 L HN 0.348 nan 8.230 nan 0.000 0.437 383 R N -0.198 120.430 120.500 0.214 0.000 2.062 383 R HA -0.174 4.165 4.340 -0.001 0.000 0.229 383 R C 2.412 178.798 176.300 0.143 0.000 1.128 383 R CA 1.449 57.643 56.100 0.157 0.000 0.960 383 R CB -0.312 30.072 30.300 0.139 0.000 0.855 383 R HN 0.192 nan 8.270 nan 0.000 0.432 384 F N 1.309 121.312 119.950 0.087 0.000 2.146 384 F HA -0.021 4.506 4.527 -0.001 0.000 0.298 384 F C 0.179 176.036 175.800 0.094 0.000 1.096 384 F CA 1.340 59.404 58.000 0.106 0.000 1.275 384 F CB 0.354 39.523 39.000 0.281 0.000 1.008 384 F HN 0.002 nan 8.300 nan 0.000 0.480 385 E N 0.668 120.959 120.200 0.151 0.000 3.132 385 E HA 0.220 4.570 4.350 -0.001 0.000 0.241 385 E C -2.489 174.159 176.600 0.079 0.000 1.196 385 E CA -2.208 54.213 56.400 0.036 0.000 0.869 385 E CB 0.926 30.693 29.700 0.112 0.000 1.387 385 E HN -0.006 nan 8.360 nan 0.000 0.393 386 P HA -0.040 nan 4.420 nan 0.000 0.261 386 P C -1.981 175.383 177.300 0.106 0.000 1.183 386 P CA -0.818 62.346 63.100 0.107 0.000 0.761 386 P CB 0.353 32.081 31.700 0.047 0.000 0.785 387 P HA -0.084 nan 4.420 nan 0.000 0.217 387 P C -0.011 177.376 177.300 0.146 0.000 1.150 387 P CA 1.218 64.396 63.100 0.130 0.000 0.832 387 P CB 0.282 32.055 31.700 0.122 0.000 0.787 388 V N 0.693 120.722 119.914 0.191 0.000 2.350 388 V HA 0.155 4.274 4.120 -0.001 0.000 0.285 388 V C 1.315 177.504 176.094 0.158 0.000 1.014 388 V CA 0.055 62.468 62.300 0.188 0.000 0.831 388 V CB 0.970 32.933 31.823 0.233 0.000 1.000 388 V HN 0.114 nan 8.190 nan 0.000 0.433 389 T N 0.956 115.593 114.554 0.139 0.000 3.037 389 T HA 0.338 4.687 4.350 -0.001 0.000 0.251 389 T C 0.681 175.444 174.700 0.106 0.000 1.079 389 T CA 0.554 62.682 62.100 0.047 0.000 1.067 389 T CB 0.481 69.346 68.868 -0.006 0.000 0.948 389 T HN 0.712 nan 8.240 nan 0.000 0.496 390 A N 1.345 124.298 122.820 0.223 0.000 2.273 390 A HA 0.757 5.076 4.320 -0.001 0.000 0.315 390 A C -0.751 176.943 177.584 0.185 0.000 1.256 390 A CA -0.711 51.485 52.037 0.265 0.000 0.851 390 A CB 0.906 20.238 19.000 0.554 0.000 1.172 390 A HN 0.323 nan 8.150 nan 0.000 0.508 391 Q N 0.843 120.616 119.800 -0.045 0.000 2.353 391 Q HA 0.660 5.000 4.340 -0.001 0.000 0.268 391 Q C -1.632 174.246 176.000 -0.203 0.000 1.045 391 Q CA -0.058 55.745 55.803 -0.000 0.000 0.811 391 Q CB 2.079 30.824 28.738 0.011 0.000 1.305 391 Q HN 0.731 nan 8.270 nan 0.000 0.447 392 Y N -0.384 119.912 120.300 -0.007 0.000 2.570 392 Y HA 0.894 5.444 4.550 -0.001 0.000 0.345 392 Y C 0.453 176.334 175.900 -0.032 0.000 1.014 392 Y CA -1.049 57.058 58.100 0.012 0.000 1.063 392 Y CB 2.800 41.314 38.460 0.090 0.000 1.272 392 Y HN 0.659 nan 8.280 nan 0.000 0.477 393 G N 1.500 110.373 108.800 0.120 0.000 2.768 393 G HA2 0.469 4.429 3.960 -0.001 0.000 0.297 393 G HA3 0.469 4.429 3.960 -0.001 0.000 0.297 393 G C -2.245 172.679 174.900 0.041 0.000 1.430 393 G CA -1.026 44.103 45.100 0.048 0.000 1.030 393 G HN 0.535 nan 8.290 nan 0.000 0.553 394 R N 1.711 122.232 120.500 0.035 0.000 2.255 394 R HA 0.628 4.967 4.340 -0.001 0.000 0.326 394 R C 0.550 176.853 176.300 0.004 0.000 0.986 394 R CA -0.457 55.657 56.100 0.025 0.000 0.847 394 R CB 1.054 31.368 30.300 0.024 0.000 1.111 394 R HN 0.738 nan 8.270 nan 0.000 0.452 395 A N 4.256 127.075 122.820 -0.000 0.000 2.548 395 A HA 0.032 4.352 4.320 -0.001 0.000 0.247 395 A C 0.495 178.076 177.584 -0.004 0.000 1.067 395 A CA 0.283 52.316 52.037 -0.007 0.000 0.757 395 A CB 0.309 19.305 19.000 -0.006 0.000 0.996 395 A HN 0.954 nan 8.150 nan 0.000 0.504 396 K N 0.927 121.324 120.400 -0.006 0.000 2.314 396 K HA 0.010 4.329 4.320 -0.001 0.000 0.198 396 K C 0.454 177.052 176.600 -0.003 0.000 1.045 396 K CA 1.266 57.551 56.287 -0.005 0.000 0.988 396 K CB 0.034 32.531 32.500 -0.006 0.000 0.783 396 K HN 0.882 nan 8.250 nan 0.000 0.484 397 K N -0.242 120.156 120.400 -0.003 0.000 2.571 397 K HA 0.235 4.555 4.320 -0.001 0.000 0.289 397 K C -1.738 174.862 176.600 0.000 0.000 1.028 397 K CA -0.976 55.311 56.287 -0.001 0.000 0.895 397 K CB 0.835 33.335 32.500 -0.001 0.000 1.534 397 K HN -0.334 nan 8.250 nan 0.000 0.421 398 D N 1.086 121.487 120.400 0.003 0.000 2.455 398 D HA 0.263 4.902 4.640 -0.001 0.000 0.241 398 D C -0.434 175.869 176.300 0.004 0.000 1.138 398 D CA 0.294 54.297 54.000 0.006 0.000 0.877 398 D CB 0.424 41.228 40.800 0.007 0.000 1.187 398 D HN 0.351 nan 8.370 nan 0.000 0.451 399 L N 1.069 122.296 121.223 0.007 0.000 2.354 399 L HA 0.539 4.878 4.340 -0.001 0.000 0.264 399 L C -0.623 176.257 176.870 0.015 0.000 1.008 399 L CA -1.244 53.599 54.840 0.006 0.000 0.819 399 L CB 2.141 44.199 42.059 -0.002 0.000 1.339 399 L HN -0.014 nan 8.230 nan 0.000 0.420 400 V N 3.280 123.201 119.914 0.011 0.000 2.334 400 V HA 0.419 4.538 4.120 -0.001 0.000 0.281 400 V C -0.036 176.071 176.094 0.021 0.000 1.016 400 V CA -0.243 62.068 62.300 0.017 0.000 0.832 400 V CB 1.556 33.379 31.823 -0.001 0.000 0.999 400 V HN 0.460 nan 8.190 nan 0.000 0.439 401 I N 4.419 125.024 120.570 0.058 0.000 2.321 401 I HA 0.377 4.546 4.170 -0.001 0.000 0.291 401 I C 0.389 176.564 176.117 0.096 0.000 0.998 401 I CA -0.351 60.985 61.300 0.060 0.000 1.227 401 I CB 1.359 39.393 38.000 0.057 0.000 1.368 401 I HN 0.582 nan 8.210 nan 0.000 0.466 402 E N 4.464 124.685 120.200 0.036 0.000 2.259 402 E HA 0.284 4.634 4.350 -0.001 0.000 0.281 402 E C -0.463 176.153 176.600 0.026 0.000 1.027 402 E CA -0.167 56.244 56.400 0.018 0.000 0.838 402 E CB 1.905 31.594 29.700 -0.018 0.000 1.066 402 E HN 0.545 nan 8.360 nan 0.000 0.401 403 S N 1.187 116.930 115.700 0.073 0.000 2.677 403 S HA 0.175 4.645 4.470 -0.001 0.000 0.290 403 S C 1.000 175.571 174.600 -0.048 0.000 1.124 403 S CA -0.524 57.694 58.200 0.031 0.000 1.017 403 S CB 0.564 63.916 63.200 0.254 0.000 1.215 403 S HN 0.597 nan 8.310 nan 0.000 0.524 404 H N 0.517 119.637 119.070 0.082 0.000 2.395 404 H HA 0.091 4.647 4.556 -0.001 0.000 0.299 404 H C 0.482 175.830 175.328 0.034 0.000 1.070 404 H CA 1.358 57.433 56.048 0.045 0.000 1.356 404 H CB 0.159 29.945 29.762 0.039 0.000 1.401 404 H HN 0.523 nan 8.280 nan 0.000 0.524 405 D N -0.720 119.778 120.400 0.162 0.000 2.474 405 D HA 0.363 5.003 4.640 -0.001 0.000 0.213 405 D C 0.338 176.642 176.300 0.007 0.000 1.120 405 D CA 0.232 54.283 54.000 0.085 0.000 0.836 405 D CB 1.322 42.180 40.800 0.097 0.000 1.019 405 D HN 0.206 nan 8.370 nan 0.000 0.507 406 A N 0.221 123.018 122.820 -0.038 0.000 2.610 406 A HA 0.772 5.091 4.320 -0.001 0.000 0.291 406 A C -1.544 175.802 177.584 -0.397 0.000 1.086 406 A CA -0.430 51.451 52.037 -0.260 0.000 0.677 406 A CB 1.515 20.275 19.000 -0.399 0.000 1.278 406 A HN 0.019 nan 8.150 nan 0.000 0.414 407 A N -0.079 122.406 122.820 -0.558 0.000 2.356 407 A HA 0.930 5.249 4.320 -0.001 0.000 0.323 407 A C -1.377 175.791 177.584 -0.693 0.000 1.119 407 A CA -0.413 51.362 52.037 -0.437 0.000 0.790 407 A CB 0.688 19.575 19.000 -0.189 0.000 1.273 407 A HN 1.012 nan 8.150 nan 0.000 0.452 408 F N 0.511 120.449 119.950 -0.021 0.000 2.561 408 F HA 0.419 4.946 4.527 -0.001 0.000 0.313 408 F C 0.247 176.034 175.800 -0.021 0.000 1.126 408 F CA -0.502 57.486 58.000 -0.020 0.000 0.918 408 F CB 2.438 41.424 39.000 -0.025 0.000 1.199 408 F HN 0.433 nan 8.300 nan 0.000 0.444 409 K N 2.637 123.127 120.400 0.150 0.000 2.258 409 K HA 0.612 4.931 4.320 -0.001 0.000 0.284 409 K C -0.962 175.688 176.600 0.083 0.000 1.051 409 K CA -0.495 55.842 56.287 0.083 0.000 0.923 409 K CB 1.617 34.146 32.500 0.048 0.000 1.046 409 K HN 0.349 nan 8.250 nan 0.000 0.474 410 V N 4.159 124.106 119.914 0.056 0.000 2.555 410 V HA 0.273 4.393 4.120 -0.001 0.000 0.302 410 V C -0.183 175.926 176.094 0.025 0.000 1.038 410 V CA -1.035 61.287 62.300 0.037 0.000 0.887 410 V CB 1.721 33.556 31.823 0.020 0.000 0.991 410 V HN 0.616 nan 8.190 nan 0.000 0.434 411 K N 2.476 122.890 120.400 0.024 0.000 2.110 411 K HA 0.661 4.980 4.320 -0.001 0.000 0.263 411 K C 0.175 176.782 176.600 0.012 0.000 0.975 411 K CA -0.375 55.923 56.287 0.018 0.000 0.895 411 K CB 1.736 34.248 32.500 0.020 0.000 1.060 411 K HN 0.823 nan 8.250 nan 0.000 0.448 412 A N 0.657 123.482 122.820 0.008 0.000 2.567 412 A HA 0.340 4.659 4.320 -0.001 0.000 0.240 412 A C 1.275 178.861 177.584 0.004 0.000 1.053 412 A CA 1.323 53.363 52.037 0.004 0.000 0.755 412 A CB -0.766 18.235 19.000 0.002 0.000 0.978 412 A HN 0.940 nan 8.150 nan 0.000 0.507 413 G N 1.465 110.266 108.800 0.003 0.000 2.234 413 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.235 413 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.235 413 G C 0.107 175.010 174.900 0.003 0.000 0.997 413 G CA 0.312 45.412 45.100 0.001 0.000 0.623 413 G HN 0.880 nan 8.290 nan 0.000 0.514 414 E N 0.310 120.515 120.200 0.008 0.000 2.392 414 E HA 0.410 4.760 4.350 -0.001 0.000 0.264 414 E C 0.293 176.906 176.600 0.022 0.000 1.024 414 E CA -0.230 56.179 56.400 0.015 0.000 0.903 414 E CB 0.749 30.465 29.700 0.025 0.000 0.963 414 E HN 0.276 nan 8.360 nan 0.000 0.432 415 M N 4.086 123.708 119.600 0.036 0.000 2.120 415 M HA 0.205 4.685 4.480 -0.001 0.000 0.354 415 M C -1.424 174.924 176.300 0.080 0.000 1.287 415 M CA 0.062 55.407 55.300 0.076 0.000 1.103 415 M CB 0.189 32.855 32.600 0.110 0.000 1.623 415 M HN 0.361 nan 8.290 nan 0.000 0.471 416 L N 5.736 126.989 121.223 0.048 0.000 2.334 416 L HA 0.501 4.841 4.340 -0.001 0.000 0.277 416 L C -1.113 175.736 176.870 -0.035 0.000 1.075 416 L CA -0.825 54.000 54.840 -0.025 0.000 0.804 416 L CB 1.052 43.045 42.059 -0.109 0.000 1.174 416 L HN 0.698 nan 8.230 nan 0.000 0.438 417 Y N 1.156 121.282 120.300 -0.290 0.000 2.470 417 Y HA 0.700 5.250 4.550 -0.001 0.000 0.341 417 Y C -0.402 175.222 175.900 -0.461 0.000 1.021 417 Y CA -0.780 57.021 58.100 -0.499 0.000 1.025 417 Y CB 2.194 40.359 38.460 -0.491 0.000 1.266 417 Y HN 0.503 nan 8.280 nan 0.000 0.448 418 G N 3.900 111.862 108.800 -1.397 0.000 2.590 418 G HA2 0.364 4.324 3.960 -0.001 0.000 0.310 418 G HA3 0.364 4.324 3.960 -0.001 0.000 0.310 418 G C -2.531 171.796 174.900 -0.956 0.000 1.347 418 G CA -0.712 43.777 45.100 -1.017 0.000 0.963 418 G HN 0.639 nan 8.290 nan 0.000 0.494 419 Y N 2.140 121.992 120.300 -0.746 0.000 2.518 419 Y HA 0.244 4.793 4.550 -0.001 0.000 0.344 419 Y C 1.619 177.436 175.900 -0.140 0.000 0.982 419 Y CA -0.511 57.329 58.100 -0.433 0.000 1.234 419 Y CB 1.321 39.397 38.460 -0.640 0.000 1.114 419 Y HN 0.699 nan 8.280 nan 0.000 0.515 420 Q N 5.416 125.025 119.800 -0.319 0.000 2.096 420 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 420 Q C -0.892 174.822 176.000 -0.476 0.000 0.982 420 Q CA 1.881 57.410 55.803 -0.457 0.000 0.850 420 Q CB -0.507 28.066 28.738 -0.276 0.000 0.901 420 Q HN 0.552 nan 8.270 nan 0.000 0.422 421 P HA -0.172 nan 4.420 nan 0.000 0.218 421 P C 0.777 177.965 177.300 -0.187 0.000 1.146 421 P CA 1.196 64.073 63.100 -0.373 0.000 0.813 421 P CB -0.051 31.382 31.700 -0.446 0.000 0.778 422 L N -1.897 119.261 121.223 -0.109 0.000 2.313 422 L HA -0.011 4.329 4.340 -0.001 0.000 0.214 422 L C 2.345 179.215 176.870 -0.001 0.000 1.119 422 L CA 0.946 55.809 54.840 0.038 0.000 0.809 422 L CB -0.821 41.336 42.059 0.163 0.000 0.933 422 L HN -0.044 nan 8.230 nan 0.000 0.449 423 A N 0.114 122.857 122.820 -0.128 0.000 1.930 423 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 423 A C 2.360 179.929 177.584 -0.025 0.000 1.176 423 A CA 1.832 53.781 52.037 -0.147 0.000 0.632 423 A CB -0.617 18.048 19.000 -0.557 0.000 0.819 423 A HN 0.449 nan 8.150 nan 0.000 0.445 424 T N -3.532 110.988 114.554 -0.056 0.000 3.057 424 T HA 0.140 4.489 4.350 -0.001 0.000 0.254 424 T C 1.305 176.044 174.700 0.066 0.000 1.094 424 T CA 0.290 62.439 62.100 0.082 0.000 1.088 424 T CB -0.101 68.767 68.868 0.001 0.000 0.934 424 T HN 0.379 nan 8.240 nan 0.000 0.497 425 R N 1.613 122.135 120.500 0.037 0.000 2.609 425 R HA 0.221 4.561 4.340 -0.001 0.000 0.326 425 R C -0.434 175.952 176.300 0.143 0.000 1.090 425 R CA -0.337 55.797 56.100 0.056 0.000 1.072 425 R CB 0.070 30.358 30.300 -0.019 0.000 1.330 425 R HN 0.293 nan 8.270 nan 0.000 0.572 426 D N 2.317 122.848 120.400 0.218 0.000 2.346 426 D HA 0.020 4.660 4.640 -0.001 0.000 0.260 426 D C -1.311 175.074 176.300 0.143 0.000 1.252 426 D CA -2.103 51.998 54.000 0.168 0.000 0.895 426 D CB 1.394 42.296 40.800 0.170 0.000 1.097 426 D HN 0.049 nan 8.370 nan 0.000 0.489 427 P HA -0.066 nan 4.420 nan 0.000 0.230 427 P C 0.539 177.808 177.300 -0.053 0.000 1.158 427 P CA 0.646 63.770 63.100 0.039 0.000 0.769 427 P CB 0.340 32.056 31.700 0.028 0.000 0.807 428 K N -0.845 119.461 120.400 -0.157 0.000 2.444 428 K HA 0.198 4.517 4.320 -0.001 0.000 0.193 428 K C 1.699 178.140 176.600 -0.265 0.000 1.024 428 K CA 0.333 56.431 56.287 -0.315 0.000 1.077 428 K CB 0.124 32.157 32.500 -0.779 0.000 0.833 428 K HN 0.227 nan 8.250 nan 0.000 0.517 429 I N -0.960 119.474 120.570 -0.227 0.000 3.565 429 I HA 0.084 4.254 4.170 -0.001 0.000 0.287 429 I C -0.154 175.645 176.117 -0.531 0.000 1.193 429 I CA 0.083 61.112 61.300 -0.453 0.000 1.402 429 I CB 0.584 38.179 38.000 -0.676 0.000 1.284 429 I HN -0.120 nan 8.210 nan 0.000 0.454 430 F N 1.451 121.353 119.950 -0.081 0.000 2.444 430 F HA 0.313 4.840 4.527 -0.001 0.000 0.342 430 F C 0.130 175.900 175.800 -0.050 0.000 1.121 430 F CA -1.117 56.847 58.000 -0.059 0.000 0.997 430 F CB 0.840 39.824 39.000 -0.027 0.000 1.130 430 F HN -0.160 nan 8.300 nan 0.000 0.454 431 D N 2.184 122.654 120.400 0.117 0.000 2.399 431 D HA 0.160 4.800 4.640 -0.001 0.000 0.241 431 D C 0.265 176.608 176.300 0.072 0.000 1.133 431 D CA 0.304 54.340 54.000 0.060 0.000 0.890 431 D CB 0.531 41.342 40.800 0.018 0.000 1.201 431 D HN 0.604 nan 8.370 nan 0.000 0.432 432 R N 1.670 122.200 120.500 0.050 0.000 3.322 432 R HA -0.230 4.110 4.340 -0.001 0.000 0.253 432 R C 0.964 177.309 176.300 0.075 0.000 0.987 432 R CA 0.420 56.548 56.100 0.047 0.000 0.666 432 R CB -1.873 28.436 30.300 0.014 0.000 1.072 432 R HN 0.458 nan 8.270 nan 0.000 0.447 433 A N 0.184 123.068 122.820 0.107 0.000 2.019 433 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 433 A C 1.437 179.115 177.584 0.156 0.000 1.164 433 A CA 1.513 53.627 52.037 0.130 0.000 0.644 433 A CB 0.040 19.138 19.000 0.163 0.000 0.805 433 A HN 0.359 nan 8.150 nan 0.000 0.449 434 D N 0.125 120.629 120.400 0.173 0.000 2.325 434 D HA 0.126 4.766 4.640 -0.001 0.000 0.225 434 D C -0.109 176.430 176.300 0.398 0.000 1.096 434 D CA 0.206 54.364 54.000 0.263 0.000 0.844 434 D CB 0.196 41.096 40.800 0.166 0.000 0.925 434 D HN 0.595 nan 8.370 nan 0.000 0.513 435 E N 0.042 120.396 120.200 0.256 0.000 2.195 435 E HA 0.226 4.576 4.350 -0.001 0.000 0.271 435 E C -0.795 175.760 176.600 -0.076 0.000 0.923 435 E CA -0.889 55.570 56.400 0.098 0.000 0.790 435 E CB 2.010 31.727 29.700 0.029 0.000 1.155 435 E HN -0.087 nan 8.360 nan 0.000 0.402 436 F N 3.255 122.889 119.950 -0.526 0.000 2.438 436 F HA 0.198 4.725 4.527 -0.001 0.000 0.360 436 F C -0.749 174.884 175.800 -0.279 0.000 1.118 436 F CA -0.389 57.236 58.000 -0.624 0.000 1.164 436 F CB 0.453 38.958 39.000 -0.826 0.000 1.131 436 F HN 0.086 nan 8.300 nan 0.000 0.527 437 V N 9.984 129.561 119.914 -0.561 0.000 2.284 437 V HA 0.198 4.317 4.120 -0.001 0.000 0.274 437 V C -1.726 174.088 176.094 -0.467 0.000 1.023 437 V CA -1.332 60.748 62.300 -0.367 0.000 0.808 437 V CB 1.241 32.918 31.823 -0.244 0.000 1.035 437 V HN 0.618 nan 8.190 nan 0.000 0.445 438 P HA -0.181 nan 4.420 nan 0.000 0.216 438 P C 1.278 178.483 177.300 -0.158 0.000 1.150 438 P CA 1.067 63.992 63.100 -0.290 0.000 0.843 438 P CB 0.285 31.931 31.700 -0.091 0.000 0.787 439 E N -0.251 119.870 120.200 -0.132 0.000 2.445 439 E HA -0.068 4.282 4.350 -0.001 0.000 0.189 439 E C 1.757 178.299 176.600 -0.096 0.000 1.069 439 E CA 0.040 56.395 56.400 -0.075 0.000 0.871 439 E CB -0.602 29.059 29.700 -0.064 0.000 0.991 439 E HN 0.197 nan 8.360 nan 0.000 0.481 440 R N 0.279 120.662 120.500 -0.195 0.000 2.117 440 R HA -0.119 4.221 4.340 -0.001 0.000 0.243 440 R C 0.589 176.621 176.300 -0.448 0.000 1.143 440 R CA 1.565 57.432 56.100 -0.389 0.000 0.968 440 R CB -0.145 29.767 30.300 -0.647 0.000 0.863 440 R HN 0.141 nan 8.270 nan 0.000 0.444 441 F N -0.221 119.753 119.950 0.040 0.000 2.639 441 F HA 0.235 4.762 4.527 -0.001 0.000 0.302 441 F C -0.033 175.813 175.800 0.077 0.000 1.097 441 F CA -0.493 57.555 58.000 0.080 0.000 1.294 441 F CB 0.770 39.852 39.000 0.138 0.000 1.027 441 F HN -0.261 nan 8.300 nan 0.000 0.550 442 V N 0.976 120.978 119.914 0.146 0.000 2.555 442 V HA 0.600 4.719 4.120 -0.001 0.000 0.286 442 V C 0.762 176.901 176.094 0.074 0.000 1.044 442 V CA 0.051 62.412 62.300 0.101 0.000 1.026 442 V CB 0.324 32.175 31.823 0.047 0.000 0.981 442 V HN 0.564 nan 8.190 nan 0.000 0.480 443 G N 4.367 113.212 108.800 0.075 0.000 2.756 443 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.678 443 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.678 443 G C 0.476 175.412 174.900 0.060 0.000 1.349 443 G CA 0.170 45.301 45.100 0.053 0.000 0.847 443 G HN 0.961 nan 8.290 nan 0.000 0.548 444 E N -0.552 119.675 120.200 0.044 0.000 2.110 444 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 444 E C 1.719 178.345 176.600 0.044 0.000 0.988 444 E CA 1.674 58.099 56.400 0.042 0.000 0.804 444 E CB -0.097 29.621 29.700 0.029 0.000 0.745 444 E HN 0.484 nan 8.360 nan 0.000 0.458 445 E N 0.993 121.214 120.200 0.036 0.000 2.072 445 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 445 E C 2.322 178.950 176.600 0.047 0.000 0.982 445 E CA 1.184 57.603 56.400 0.031 0.000 0.803 445 E CB -0.629 29.080 29.700 0.014 0.000 0.755 445 E HN 0.485 nan 8.360 nan 0.000 0.453 446 G N 1.475 110.305 108.800 0.051 0.000 2.440 446 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 446 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 446 G C 1.455 176.479 174.900 0.207 0.000 1.154 446 G CA 0.683 45.826 45.100 0.072 0.000 0.767 446 G HN 0.278 nan 8.290 nan 0.000 0.552 447 E N -0.107 120.195 120.200 0.170 0.000 2.204 447 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 447 E C 2.337 179.002 176.600 0.108 0.000 0.989 447 E CA 0.803 57.295 56.400 0.152 0.000 0.824 447 E CB 0.010 29.769 29.700 0.098 0.000 0.756 447 E HN 0.246 nan 8.360 nan 0.000 0.477 448 K N 1.042 121.497 120.400 0.093 0.000 2.209 448 K HA -0.084 4.235 4.320 -0.001 0.000 0.204 448 K C 1.599 178.250 176.600 0.085 0.000 1.048 448 K CA 0.780 57.102 56.287 0.059 0.000 0.940 448 K CB -0.086 32.441 32.500 0.045 0.000 0.729 448 K HN 0.097 nan 8.250 nan 0.000 0.451 449 L N 0.304 121.644 121.223 0.195 0.000 2.552 449 L HA -0.001 4.338 4.340 -0.001 0.000 0.227 449 L C 1.659 178.766 176.870 0.394 0.000 1.146 449 L CA 0.187 55.224 54.840 0.329 0.000 0.858 449 L CB -0.239 42.054 42.059 0.390 0.000 0.969 449 L HN 0.118 nan 8.230 nan 0.000 0.451 450 L N 0.229 121.560 121.223 0.181 0.000 2.265 450 L HA -0.184 4.156 4.340 -0.001 0.000 0.215 450 L C 2.772 179.584 176.870 -0.097 0.000 1.117 450 L CA 1.020 55.804 54.840 -0.095 0.000 0.782 450 L CB -0.509 41.347 42.059 -0.339 0.000 0.914 450 L HN 0.427 nan 8.230 nan 0.000 0.441 451 R N -0.925 119.487 120.500 -0.145 0.000 2.237 451 R HA -0.140 4.199 4.340 -0.001 0.000 0.219 451 R C 1.242 177.401 176.300 -0.234 0.000 1.080 451 R CA 1.153 57.110 56.100 -0.239 0.000 0.995 451 R CB -0.517 29.584 30.300 -0.332 0.000 0.875 451 R HN 0.460 nan 8.270 nan 0.000 0.462 452 H N 0.253 119.398 119.070 0.125 0.000 2.551 452 H HA 0.248 4.803 4.556 -0.001 0.000 0.271 452 H C -0.183 175.317 175.328 0.288 0.000 0.984 452 H CA -0.155 56.011 56.048 0.195 0.000 1.164 452 H CB 0.619 30.452 29.762 0.119 0.000 1.437 452 H HN -0.053 nan 8.280 nan 0.000 0.550 453 V N 2.655 122.723 119.914 0.255 0.000 2.406 453 V HA 0.087 4.206 4.120 -0.001 0.000 0.272 453 V C 0.998 177.146 176.094 0.090 0.000 1.043 453 V CA 0.004 62.411 62.300 0.177 0.000 0.915 453 V CB 1.519 33.356 31.823 0.024 0.000 0.988 453 V HN 0.270 nan 8.190 nan 0.000 0.466 454 L N 4.906 126.187 121.223 0.097 0.000 3.069 454 L HA 0.131 4.471 4.340 -0.001 0.000 0.271 454 L C 1.882 178.731 176.870 -0.036 0.000 1.201 454 L CA -0.139 54.709 54.840 0.014 0.000 1.015 454 L CB -0.036 42.084 42.059 0.101 0.000 1.371 454 L HN 0.875 nan 8.230 nan 0.000 0.574 455 W N 0.912 122.241 121.300 0.049 0.000 2.350 455 W HA -0.178 4.482 4.660 -0.001 0.000 0.289 455 W C 1.506 178.088 176.519 0.104 0.000 1.215 455 W CA 1.263 58.655 57.345 0.077 0.000 1.236 455 W CB -1.027 28.488 29.460 0.091 0.000 1.130 455 W HN 0.368 nan 8.180 nan 0.000 0.541 456 S N 0.839 115.759 115.700 -1.300 0.000 2.671 456 S HA 0.004 4.473 4.470 -0.001 0.000 0.220 456 S C 0.687 174.987 174.600 -0.500 0.000 0.951 456 S CA 0.453 57.859 58.200 -1.323 0.000 0.932 456 S CB -1.091 61.160 63.200 -1.581 0.000 0.777 456 S HN 0.377 nan 8.310 nan 0.000 0.508 457 N N 0.321 118.871 118.700 -0.249 0.000 2.758 457 N HA -0.092 4.647 4.740 -0.001 0.000 0.248 457 N C -0.102 175.057 175.510 -0.585 0.000 1.076 457 N CA 1.075 54.088 53.050 -0.063 0.000 0.696 457 N CB -1.328 37.219 38.487 0.100 0.000 0.979 457 N HN 0.969 nan 8.380 nan 0.000 0.550 458 G N -1.814 106.376 108.800 -1.017 0.000 2.451 458 G HA2 0.484 4.443 3.960 -0.001 0.000 0.292 458 G HA3 0.484 4.443 3.960 -0.001 0.000 0.292 458 G C -3.334 171.055 174.900 -0.851 0.000 1.427 458 G CA -0.775 43.435 45.100 -1.485 0.000 0.792 458 G HN 0.055 nan 8.290 nan 0.000 0.498 459 P HA 0.218 nan 4.420 nan 0.000 0.269 459 P C 0.394 177.559 177.300 -0.225 0.000 1.209 459 P CA -0.080 62.878 63.100 -0.235 0.000 0.776 459 P CB 1.277 32.899 31.700 -0.130 0.000 0.876 460 E N 1.647 121.750 120.200 -0.162 0.000 2.333 460 E HA -0.148 4.202 4.350 -0.001 0.000 0.198 460 E C 1.175 177.718 176.600 -0.095 0.000 1.007 460 E CA 1.699 58.027 56.400 -0.120 0.000 0.845 460 E CB -0.783 28.845 29.700 -0.120 0.000 0.766 460 E HN 0.485 nan 8.360 nan 0.000 0.507 461 T N -2.600 111.888 114.554 -0.110 0.000 3.113 461 T HA 0.100 4.449 4.350 -0.001 0.000 0.256 461 T C 0.629 175.291 174.700 -0.064 0.000 1.131 461 T CA 0.061 62.114 62.100 -0.078 0.000 1.074 461 T CB 0.033 68.852 68.868 -0.082 0.000 0.944 461 T HN 0.031 nan 8.240 nan 0.000 0.516 462 E N 0.923 121.070 120.200 -0.089 0.000 2.232 462 E HA 0.510 4.859 4.350 -0.001 0.000 0.264 462 E C -0.694 175.864 176.600 -0.070 0.000 0.973 462 E CA -0.718 55.635 56.400 -0.079 0.000 0.849 462 E CB 1.710 31.348 29.700 -0.103 0.000 1.198 462 E HN 0.150 nan 8.360 nan 0.000 0.407 463 T N 1.159 115.683 114.554 -0.049 0.000 2.863 463 T HA 0.399 4.748 4.350 -0.001 0.000 0.285 463 T C -2.654 172.039 174.700 -0.012 0.000 1.009 463 T CA -2.443 59.637 62.100 -0.032 0.000 0.989 463 T CB 1.327 70.174 68.868 -0.036 0.000 1.004 463 T HN 0.137 nan 8.240 nan 0.000 0.455 464 P HA 0.293 nan 4.420 nan 0.000 0.271 464 P C -0.441 176.975 177.300 0.193 0.000 1.216 464 P CA 0.018 63.195 63.100 0.129 0.000 0.776 464 P CB 0.697 32.538 31.700 0.236 0.000 0.881 465 T N -2.601 112.109 114.554 0.260 0.000 2.841 465 T HA 0.286 4.636 4.350 -0.001 0.000 0.296 465 T C 1.099 176.003 174.700 0.339 0.000 1.166 465 T CA -0.395 61.877 62.100 0.286 0.000 1.007 465 T CB 0.845 69.796 68.868 0.139 0.000 1.253 465 T HN 0.144 nan 8.240 nan 0.000 0.511 466 V N -1.131 118.971 119.914 0.313 0.000 2.867 466 V HA 0.238 4.358 4.120 -0.001 0.000 0.260 466 V C 1.957 178.223 176.094 0.286 0.000 1.099 466 V CA 1.830 64.259 62.300 0.215 0.000 1.122 466 V CB -1.403 30.510 31.823 0.150 0.000 0.708 466 V HN 1.079 nan 8.190 nan 0.000 0.490 467 G N 1.237 110.157 108.800 0.200 0.000 2.986 467 G HA2 0.166 4.126 3.960 -0.001 0.000 0.213 467 G HA3 0.166 4.126 3.960 -0.001 0.000 0.213 467 G C 0.404 175.358 174.900 0.090 0.000 1.156 467 G CA 0.375 45.550 45.100 0.126 0.000 0.763 467 G HN 0.783 nan 8.290 nan 0.000 0.547 468 N N -1.514 117.268 118.700 0.136 0.000 2.653 468 N HA 0.398 5.137 4.740 -0.001 0.000 0.294 468 N C 0.058 175.639 175.510 0.119 0.000 1.305 468 N CA -0.987 52.116 53.050 0.088 0.000 0.827 468 N CB 1.008 39.536 38.487 0.070 0.000 1.415 468 N HN -0.316 nan 8.380 nan 0.000 0.546 469 K N -0.559 119.889 120.400 0.080 0.000 2.514 469 K HA 0.145 4.465 4.320 -0.001 0.000 0.207 469 K C -0.278 176.375 176.600 0.087 0.000 1.035 469 K CA -0.155 56.193 56.287 0.102 0.000 1.113 469 K CB -0.064 32.480 32.500 0.073 0.000 0.846 469 K HN 0.665 nan 8.250 nan 0.000 0.491 470 Q N 0.657 120.485 119.800 0.047 0.000 2.392 470 Q HA 0.010 4.350 4.340 -0.001 0.000 0.262 470 Q C -0.303 175.710 176.000 0.021 0.000 1.003 470 Q CA -0.076 55.708 55.803 -0.031 0.000 0.888 470 Q CB 0.887 29.569 28.738 -0.094 0.000 1.260 470 Q HN 0.271 nan 8.270 nan 0.000 0.435 471 C N 3.844 123.128 119.300 -0.027 0.000 2.419 471 C HA 0.042 4.502 4.460 -0.001 0.000 0.398 471 C C 1.664 176.733 174.990 0.131 0.000 1.498 471 C CA 0.413 59.467 59.018 0.060 0.000 1.494 471 C CB -1.199 26.544 27.740 0.006 0.000 2.485 471 C HN 0.927 nan 8.230 nan 0.000 0.608 472 A N 4.609 127.515 122.820 0.143 0.000 2.019 472 A HA 0.090 4.410 4.320 -0.001 0.000 0.219 472 A C 1.991 179.759 177.584 0.307 0.000 1.164 472 A CA 1.761 53.914 52.037 0.194 0.000 0.644 472 A CB -0.585 18.373 19.000 -0.070 0.000 0.805 472 A HN 1.428 nan 8.150 nan 0.000 0.449 473 G N -0.988 107.984 108.800 0.287 0.000 3.448 473 G HA2 0.159 4.119 3.960 -0.001 0.000 0.261 473 G HA3 0.159 4.119 3.960 -0.001 0.000 0.261 473 G C 1.052 176.251 174.900 0.498 0.000 1.173 473 G CA 0.498 45.820 45.100 0.369 0.000 0.835 473 G HN 0.546 nan 8.290 nan 0.000 0.534 474 K N 0.732 121.373 120.400 0.402 0.000 2.034 474 K HA -0.193 4.127 4.320 -0.001 0.000 0.214 474 K C 1.649 178.554 176.600 0.508 0.000 1.051 474 K CA 1.983 58.539 56.287 0.449 0.000 0.931 474 K CB -0.004 32.590 32.500 0.157 0.000 0.715 474 K HN 0.125 nan 8.250 nan 0.000 0.446 475 D N -0.298 120.316 120.400 0.355 0.000 2.144 475 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 475 D C 1.671 178.158 176.300 0.312 0.000 0.978 475 D CA 0.811 54.985 54.000 0.291 0.000 0.833 475 D CB -0.270 40.655 40.800 0.208 0.000 0.961 475 D HN 0.239 nan 8.370 nan 0.000 0.470 476 F N 1.418 121.514 119.950 0.243 0.000 2.102 476 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 476 F C 2.179 178.111 175.800 0.219 0.000 1.105 476 F CA 1.069 59.216 58.000 0.246 0.000 1.239 476 F CB -0.169 39.013 39.000 0.303 0.000 0.991 476 F HN -0.225 nan 8.300 nan 0.000 0.474 477 V N -0.398 119.762 119.914 0.410 0.000 2.295 477 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 477 V C 2.367 178.434 176.094 -0.045 0.000 1.049 477 V CA 1.713 64.114 62.300 0.168 0.000 1.024 477 V CB -0.750 31.138 31.823 0.107 0.000 0.648 477 V HN 0.274 nan 8.190 nan 0.000 0.447 478 V N -0.218 119.717 119.914 0.036 0.000 2.407 478 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 478 V C 2.361 178.373 176.094 -0.136 0.000 1.055 478 V CA 2.056 64.323 62.300 -0.055 0.000 1.049 478 V CB -0.565 31.308 31.823 0.084 0.000 0.662 478 V HN 0.531 nan 8.190 nan 0.000 0.455 479 L N 1.145 122.298 121.223 -0.117 0.000 2.017 479 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 479 L C 2.518 179.153 176.870 -0.390 0.000 1.073 479 L CA 2.641 57.356 54.840 -0.209 0.000 0.745 479 L CB -0.639 41.343 42.059 -0.129 0.000 0.894 479 L HN 0.311 nan 8.230 nan 0.000 0.432 480 V N -2.346 117.297 119.914 -0.450 0.000 2.548 480 V HA -0.039 4.080 4.120 -0.001 0.000 0.249 480 V C 2.517 178.409 176.094 -0.337 0.000 1.055 480 V CA 1.290 63.264 62.300 -0.543 0.000 1.065 480 V CB -1.834 29.750 31.823 -0.399 0.000 0.681 480 V HN 0.451 nan 8.190 nan 0.000 0.462 481 A N 0.935 123.666 122.820 -0.150 0.000 1.902 481 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 481 A C 2.423 179.871 177.584 -0.227 0.000 1.181 481 A CA 1.994 53.951 52.037 -0.133 0.000 0.623 481 A CB -0.557 18.388 19.000 -0.091 0.000 0.818 481 A HN 0.583 nan 8.150 nan 0.000 0.443 482 R N -0.513 119.820 120.500 -0.279 0.000 2.066 482 R HA -0.008 4.332 4.340 -0.001 0.000 0.232 482 R C 2.046 178.128 176.300 -0.363 0.000 1.131 482 R CA 1.432 57.364 56.100 -0.280 0.000 0.955 482 R CB -0.530 29.613 30.300 -0.263 0.000 0.851 482 R HN 0.503 nan 8.270 nan 0.000 0.432 483 L N -0.267 120.604 121.223 -0.587 0.000 2.079 483 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 483 L C 2.315 178.845 176.870 -0.567 0.000 1.081 483 L CA 0.982 55.331 54.840 -0.819 0.000 0.752 483 L CB -0.455 40.687 42.059 -1.529 0.000 0.896 483 L HN 0.144 nan 8.230 nan 0.000 0.433 484 F N 0.529 120.078 119.950 -0.668 0.000 2.102 484 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 484 F C 2.291 177.930 175.800 -0.270 0.000 1.105 484 F CA 1.518 59.303 58.000 -0.359 0.000 1.239 484 F CB -0.476 38.026 39.000 -0.831 0.000 0.991 484 F HN -0.258 nan 8.300 nan 0.000 0.474 485 V N 0.781 120.499 119.914 -0.327 0.000 2.343 485 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 485 V C 2.523 178.521 176.094 -0.159 0.000 1.051 485 V CA 2.098 64.243 62.300 -0.259 0.000 1.036 485 V CB -0.678 31.114 31.823 -0.051 0.000 0.654 485 V HN 0.356 nan 8.190 nan 0.000 0.451 486 I N -0.058 120.416 120.570 -0.161 0.000 2.179 486 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 486 I C 2.627 178.648 176.117 -0.160 0.000 1.088 486 I CA 1.758 62.983 61.300 -0.124 0.000 1.357 486 I CB -0.314 37.587 38.000 -0.164 0.000 1.051 486 I HN 0.322 nan 8.210 nan 0.000 0.409 487 E N 1.359 121.459 120.200 -0.168 0.000 2.077 487 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 487 E C 2.049 178.374 176.600 -0.457 0.000 0.989 487 E CA 1.427 57.735 56.400 -0.153 0.000 0.800 487 E CB -0.204 29.582 29.700 0.144 0.000 0.746 487 E HN 0.429 nan 8.360 nan 0.000 0.452 488 I N -0.552 119.615 120.570 -0.671 0.000 2.127 488 I HA -0.256 3.913 4.170 -0.001 0.000 0.241 488 I C 1.516 177.143 176.117 -0.817 0.000 1.075 488 I CA 1.149 61.836 61.300 -1.023 0.000 1.334 488 I CB -0.241 36.988 38.000 -1.286 0.000 1.040 488 I HN 0.103 nan 8.210 nan 0.000 0.405 489 F N 0.410 120.186 119.950 -0.290 0.000 2.743 489 F HA 0.083 4.610 4.527 -0.001 0.000 0.297 489 F C 2.364 178.046 175.800 -0.198 0.000 1.131 489 F CA 0.363 58.250 58.000 -0.189 0.000 1.426 489 F CB -0.470 38.456 39.000 -0.125 0.000 1.116 489 F HN -0.132 nan 8.300 nan 0.000 0.583 490 R N -0.053 120.375 120.500 -0.121 0.000 2.148 490 R HA -0.040 4.299 4.340 -0.001 0.000 0.227 490 R C 2.010 178.163 176.300 -0.245 0.000 1.103 490 R CA 1.000 57.014 56.100 -0.143 0.000 0.983 490 R CB -0.108 30.110 30.300 -0.137 0.000 0.874 490 R HN 0.273 nan 8.270 nan 0.000 0.451 491 R N -1.192 119.029 120.500 -0.465 0.000 2.123 491 R HA 0.088 4.428 4.340 -0.001 0.000 0.209 491 R C -0.122 175.713 176.300 -0.774 0.000 1.078 491 R CA 0.649 56.296 56.100 -0.756 0.000 1.028 491 R CB 0.375 29.892 30.300 -1.305 0.000 0.939 491 R HN 0.049 nan 8.270 nan 0.000 0.463 492 Y N 0.117 120.276 120.300 -0.236 0.000 2.446 492 Y HA 0.208 4.758 4.550 -0.001 0.000 0.345 492 Y C 0.458 176.372 175.900 0.024 0.000 0.984 492 Y CA -1.464 56.541 58.100 -0.159 0.000 1.058 492 Y CB 1.364 39.656 38.460 -0.280 0.000 1.220 492 Y HN -0.170 nan 8.280 nan 0.000 0.455 493 D N 0.587 121.105 120.400 0.196 0.000 2.194 493 D HA 0.004 4.644 4.640 -0.001 0.000 0.204 493 D C 0.118 176.580 176.300 0.269 0.000 0.964 493 D CA 1.225 55.334 54.000 0.182 0.000 0.846 493 D CB 0.282 41.128 40.800 0.077 0.000 0.962 493 D HN 0.477 nan 8.370 nan 0.000 0.490 494 S N -1.119 114.731 115.700 0.249 0.000 2.615 494 S HA 0.602 5.072 4.470 -0.001 0.000 0.268 494 S C -1.161 173.560 174.600 0.202 0.000 1.146 494 S CA -1.182 57.190 58.200 0.287 0.000 0.818 494 S CB 1.284 64.493 63.200 0.015 0.000 1.111 494 S HN 0.117 nan 8.310 nan 0.000 0.465 495 F N -1.101 118.968 119.950 0.199 0.000 2.686 495 F HA 0.895 5.422 4.527 -0.001 0.000 0.311 495 F C -1.859 174.123 175.800 0.304 0.000 1.128 495 F CA -0.854 57.178 58.000 0.052 0.000 0.946 495 F CB 0.788 39.680 39.000 -0.181 0.000 1.336 495 F HN 0.485 nan 8.300 nan 0.000 0.457 496 D N 1.673 122.342 120.400 0.448 0.000 2.457 496 D HA 0.613 5.253 4.640 -0.001 0.000 0.240 496 D C -0.836 175.707 176.300 0.405 0.000 1.041 496 D CA -0.076 54.133 54.000 0.348 0.000 0.861 496 D CB 2.656 43.600 40.800 0.240 0.000 1.394 496 D HN 0.766 nan 8.370 nan 0.000 0.473 497 I N -2.163 118.564 120.570 0.262 0.000 2.693 497 I HA 0.709 4.879 4.170 -0.001 0.000 0.303 497 I C -0.630 175.536 176.117 0.081 0.000 1.025 497 I CA -0.619 60.773 61.300 0.154 0.000 1.086 497 I CB 2.402 40.464 38.000 0.103 0.000 1.268 497 I HN 0.197 nan 8.210 nan 0.000 0.440 498 E N 3.427 123.652 120.200 0.042 0.000 2.291 498 E HA 0.481 4.830 4.350 -0.001 0.000 0.276 498 E C -1.738 174.872 176.600 0.017 0.000 0.896 498 E CA -0.844 55.577 56.400 0.034 0.000 0.774 498 E CB 2.339 32.068 29.700 0.048 0.000 1.227 498 E HN 0.645 nan 8.360 nan 0.000 0.413 499 V N 3.040 122.964 119.914 0.017 0.000 2.572 499 V HA 0.345 4.464 4.120 -0.001 0.000 0.291 499 V C 0.851 176.959 176.094 0.023 0.000 1.039 499 V CA 0.555 62.865 62.300 0.018 0.000 1.055 499 V CB 1.058 32.894 31.823 0.021 0.000 0.969 499 V HN 0.700 nan 8.190 nan 0.000 0.482 500 G N 3.215 112.029 108.800 0.024 0.000 2.389 500 G HA2 0.658 4.618 3.960 -0.001 0.000 0.328 500 G HA3 0.658 4.618 3.960 -0.001 0.000 0.328 500 G C -0.175 174.740 174.900 0.025 0.000 1.133 500 G CA -0.219 44.897 45.100 0.026 0.000 0.891 500 G HN 0.821 nan 8.290 nan 0.000 0.485 501 T N -1.668 112.901 114.554 0.024 0.000 2.912 501 T HA 0.814 5.163 4.350 -0.001 0.000 0.288 501 T C 0.015 174.728 174.700 0.022 0.000 1.030 501 T CA -0.334 61.780 62.100 0.024 0.000 1.020 501 T CB 1.839 70.721 68.868 0.023 0.000 1.056 501 T HN 1.444 nan 8.240 nan 0.000 0.480 502 S N 0.594 116.307 115.700 0.022 0.000 2.615 502 S HA 0.583 5.053 4.470 -0.001 0.000 0.269 502 S C -2.473 172.139 174.600 0.019 0.000 1.161 502 S CA -1.127 57.084 58.200 0.019 0.000 0.817 502 S CB 0.892 64.103 63.200 0.019 0.000 1.131 502 S HN 0.448 nan 8.310 nan 0.000 0.467 503 P HA 0.038 nan 4.420 nan 0.000 0.215 503 P C 1.099 178.410 177.300 0.018 0.000 1.153 503 P CA 1.094 64.203 63.100 0.015 0.000 0.853 503 P CB -0.107 31.600 31.700 0.012 0.000 0.788 504 L N -2.170 119.065 121.223 0.020 0.000 2.650 504 L HA 0.250 4.590 4.340 -0.001 0.000 0.235 504 L C 1.043 177.931 176.870 0.029 0.000 1.149 504 L CA 0.135 54.990 54.840 0.025 0.000 0.887 504 L CB -1.010 41.064 42.059 0.025 0.000 1.021 504 L HN 0.111 nan 8.230 nan 0.000 0.441 505 G N -0.584 108.233 108.800 0.028 0.000 2.392 505 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.677 505 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.677 505 G C -0.627 174.290 174.900 0.030 0.000 1.334 505 G CA -0.367 44.752 45.100 0.032 0.000 0.961 505 G HN 0.125 nan 8.290 nan 0.000 0.616 506 S N -1.096 114.623 115.700 0.032 0.000 2.646 506 S HA 0.881 5.350 4.470 -0.001 0.000 0.276 506 S C 0.148 174.767 174.600 0.030 0.000 1.222 506 S CA 0.431 58.650 58.200 0.031 0.000 1.014 506 S CB 2.020 65.240 63.200 0.033 0.000 0.991 506 S HN 2.078 nan 8.310 nan 0.000 0.533 507 S N 0.273 115.991 115.700 0.029 0.000 2.541 507 S HA 0.509 4.978 4.470 -0.001 0.000 0.271 507 S C -1.198 173.420 174.600 0.031 0.000 1.133 507 S CA -0.730 57.489 58.200 0.032 0.000 0.876 507 S CB 1.298 64.514 63.200 0.027 0.000 1.105 507 S HN 0.762 nan 8.310 nan 0.000 0.470 508 V N 5.181 125.120 119.914 0.040 0.000 2.488 508 V HA 0.372 4.491 4.120 -0.001 0.000 0.277 508 V C 0.366 176.442 176.094 -0.030 0.000 1.046 508 V CA -0.268 62.030 62.300 -0.002 0.000 0.986 508 V CB 0.573 32.383 31.823 -0.021 0.000 0.989 508 V HN 0.762 nan 8.190 nan 0.000 0.475 509 N N 3.073 121.735 118.700 -0.064 0.000 2.404 509 N HA 0.533 5.273 4.740 -0.001 0.000 0.297 509 N C -1.073 174.351 175.510 -0.144 0.000 1.163 509 N CA -0.559 52.460 53.050 -0.052 0.000 0.864 509 N CB 2.213 40.720 38.487 0.034 0.000 1.247 509 N HN 0.417 nan 8.380 nan 0.000 0.510 510 F N 0.558 120.552 119.950 0.074 0.000 2.410 510 F HA 0.113 4.639 4.527 -0.001 0.000 0.348 510 F C 1.783 177.613 175.800 0.051 0.000 1.106 510 F CA -0.306 57.721 58.000 0.045 0.000 1.163 510 F CB 1.147 40.130 39.000 -0.028 0.000 1.129 510 F HN 0.511 nan 8.300 nan 0.000 0.516 511 S N -0.081 115.770 115.700 0.251 0.000 2.512 511 S HA 0.197 4.667 4.470 -0.001 0.000 0.216 511 S C 0.309 174.990 174.600 0.136 0.000 1.006 511 S CA -0.041 58.254 58.200 0.159 0.000 0.915 511 S CB 0.346 63.617 63.200 0.120 0.000 0.824 511 S HN 0.478 nan 8.310 nan 0.000 0.497 512 S N 0.184 115.981 115.700 0.163 0.000 2.533 512 S HA 0.676 5.145 4.470 -0.001 0.000 0.271 512 S C -1.884 172.712 174.600 -0.008 0.000 1.143 512 S CA -0.789 57.457 58.200 0.077 0.000 0.891 512 S CB 1.231 64.482 63.200 0.085 0.000 1.105 512 S HN 0.368 nan 8.310 nan 0.000 0.468 513 L N 4.386 125.520 121.223 -0.148 0.000 2.471 513 L HA 0.517 4.857 4.340 -0.001 0.000 0.263 513 L C -0.253 176.497 176.870 -0.200 0.000 0.985 513 L CA -0.437 54.150 54.840 -0.421 0.000 0.868 513 L CB 1.610 43.221 42.059 -0.747 0.000 1.203 513 L HN 0.589 nan 8.230 nan 0.000 0.429 514 R N 3.205 123.652 120.500 -0.089 0.000 2.248 514 R HA 0.267 4.607 4.340 -0.001 0.000 0.337 514 R C -0.328 176.054 176.300 0.138 0.000 1.106 514 R CA -0.488 55.620 56.100 0.015 0.000 0.959 514 R CB 0.724 31.007 30.300 -0.029 0.000 1.075 514 R HN 0.383 nan 8.270 nan 0.000 0.480 515 K N 1.922 122.409 120.400 0.145 0.000 2.382 515 K HA 0.137 4.457 4.320 -0.001 0.000 0.275 515 K C 0.575 177.195 176.600 0.034 0.000 1.009 515 K CA -0.219 56.143 56.287 0.126 0.000 0.970 515 K CB 0.966 33.508 32.500 0.070 0.000 0.934 515 K HN 0.529 nan 8.250 nan 0.000 0.479 516 A N 0.000 122.808 122.820 -0.020 0.000 2.254 516 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 516 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 516 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486