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 3jw8_1_A DATA FIRST_RESID 16 DATA SEQUENCE SPRRTPQSIP YQDLPHLVNA DGQYLFCRYW KPTGTPKALI FVSHGAGEHS DATA SEQUENCE GRYEELARXL XGLDLLVFAH DHVGHGQSEG ERXVVSDFHV FVRDVLQHVD DATA SEQUENCE SXQKDYPGLP VFLLGHSXGG AIAILTAAER PGHFAGXVLI SPLVLANPES DATA SEQUENCE ATTFKVLAAK VLNLVLPNLS LGPIDSSVLS RNKTEVDIYN SDPLICRAGL DATA SEQUENCE KVCFGIQLLN AVSRVERALP KLTVPFLLLQ GSADRLCDSK GAYLLXELAK DATA SEQUENCE SQDKTLKIYE GAYHVLHKEL PEVTNSVFHE INXWVSQRTA 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.588 174.600 -0.020 0.000 1.055 16 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 16 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 17 P HA 0.353 nan 4.420 nan 0.000 0.271 17 P C -0.630 176.621 177.300 -0.082 0.000 1.216 17 P CA -0.410 62.663 63.100 -0.046 0.000 0.776 17 P CB 0.369 32.042 31.700 -0.044 0.000 0.881 18 R N 2.605 123.028 120.500 -0.130 0.000 2.590 18 R HA 0.251 4.599 4.340 0.014 0.000 0.274 18 R C 0.634 176.839 176.300 -0.158 0.000 1.061 18 R CA 0.139 56.138 56.100 -0.169 0.000 1.081 18 R CB 0.536 30.572 30.300 -0.441 0.000 0.984 18 R HN 0.575 nan 8.270 nan 0.000 0.448 19 R N -0.119 120.286 120.500 -0.158 0.000 2.854 19 R HA 0.258 4.606 4.340 0.014 0.000 0.271 19 R C 0.024 176.056 176.300 -0.447 0.000 0.994 19 R CA -0.710 55.180 56.100 -0.351 0.000 0.945 19 R CB 1.795 31.970 30.300 -0.208 0.000 1.194 19 R HN 0.701 nan 8.270 nan 0.000 0.476 20 T N -1.412 112.693 114.554 -0.748 0.000 2.748 20 T HA 0.113 4.472 4.350 0.014 0.000 0.304 20 T C -1.777 172.812 174.700 -0.185 0.000 1.041 20 T CA -1.205 60.599 62.100 -0.493 0.000 1.033 20 T CB 0.626 69.211 68.868 -0.473 0.000 0.995 20 T HN 0.263 nan 8.240 nan 0.000 0.536 21 P HA -0.005 nan 4.420 nan 0.000 0.225 21 P C 0.810 178.049 177.300 -0.101 0.000 1.148 21 P CA 0.778 63.838 63.100 -0.066 0.000 0.779 21 P CB -0.015 31.663 31.700 -0.037 0.000 0.780 22 Q N -1.522 118.193 119.800 -0.142 0.000 2.246 22 Q HA 0.230 4.579 4.340 0.014 0.000 0.202 22 Q C 0.498 176.413 176.000 -0.142 0.000 0.883 22 Q CA 0.111 55.830 55.803 -0.141 0.000 0.952 22 Q CB -0.403 28.236 28.738 -0.165 0.000 1.078 22 Q HN -0.069 nan 8.270 nan 0.000 0.493 23 S N -0.687 114.921 115.700 -0.154 0.000 3.450 23 S HA -0.155 4.323 4.470 0.014 0.000 0.288 23 S C 0.119 174.616 174.600 -0.171 0.000 1.256 23 S CA 0.217 58.328 58.200 -0.147 0.000 0.910 23 S CB -1.827 61.310 63.200 -0.104 0.000 1.090 23 S HN 0.461 nan 8.310 nan 0.000 0.630 24 I N 2.061 122.494 120.570 -0.228 0.000 2.365 24 I HA 0.300 4.479 4.170 0.014 0.000 0.291 24 I C -2.216 173.721 176.117 -0.299 0.000 1.004 24 I CA -2.478 58.694 61.300 -0.214 0.000 1.311 24 I CB 1.022 38.908 38.000 -0.190 0.000 1.401 24 I HN -0.129 nan 8.210 nan 0.000 0.491 25 P HA -0.017 nan 4.420 nan 0.000 0.266 25 P C -0.096 177.069 177.300 -0.225 0.000 1.195 25 P CA 0.287 63.261 63.100 -0.209 0.000 0.768 25 P CB 0.314 31.956 31.700 -0.096 0.000 0.838 26 Y N 1.398 121.583 120.300 -0.192 0.000 2.421 26 Y HA -0.235 4.323 4.550 0.014 0.000 0.292 26 Y C 2.500 178.318 175.900 -0.136 0.000 1.136 26 Y CA 0.949 58.915 58.100 -0.224 0.000 1.255 26 Y CB -0.378 37.731 38.460 -0.586 0.000 0.991 26 Y HN 0.463 nan 8.280 nan 0.000 0.552 27 Q N -0.015 119.812 119.800 0.045 0.000 2.364 27 Q HA -0.183 4.166 4.340 0.014 0.000 0.209 27 Q C 0.556 176.651 176.000 0.158 0.000 0.977 27 Q CA 1.760 57.650 55.803 0.144 0.000 0.885 27 Q CB -0.144 28.649 28.738 0.091 0.000 0.941 27 Q HN 0.307 nan 8.270 nan 0.000 0.464 28 D N 0.353 120.819 120.400 0.110 0.000 2.340 28 D HA 0.213 4.861 4.640 0.014 0.000 0.220 28 D C 0.077 176.475 176.300 0.164 0.000 1.039 28 D CA 0.411 54.474 54.000 0.104 0.000 0.866 28 D CB 0.399 41.227 40.800 0.048 0.000 0.913 28 D HN 0.264 nan 8.370 nan 0.000 0.523 29 L N 0.231 121.613 121.223 0.265 0.000 2.371 29 L HA 0.427 4.775 4.340 0.014 0.000 0.262 29 L C -2.528 174.570 176.870 0.381 0.000 1.006 29 L CA -2.305 52.739 54.840 0.339 0.000 0.818 29 L CB 2.388 44.729 42.059 0.469 0.000 1.354 29 L HN -0.397 nan 8.230 nan 0.000 0.415 30 P HA 0.227 nan 4.420 nan 0.000 0.271 30 P C -1.540 175.825 177.300 0.110 0.000 1.216 30 P CA 0.161 63.319 63.100 0.097 0.000 0.771 30 P CB 0.451 32.209 31.700 0.097 0.000 0.864 31 H N 1.056 120.188 119.070 0.103 0.000 2.960 31 H HA 0.813 5.378 4.556 0.014 0.000 0.323 31 H C -1.311 174.005 175.328 -0.021 0.000 1.326 31 H CA -1.187 54.910 56.048 0.081 0.000 1.124 31 H CB 0.544 30.452 29.762 0.244 0.000 1.853 31 H HN 0.238 nan 8.280 nan 0.000 0.536 32 L N -1.431 119.788 121.223 -0.006 0.000 2.479 32 L HA 0.825 5.173 4.340 0.014 0.000 0.255 32 L C -1.643 175.087 176.870 -0.232 0.000 1.026 32 L CA -1.222 53.527 54.840 -0.152 0.000 0.842 32 L CB 1.675 43.588 42.059 -0.244 0.000 1.444 32 L HN 0.558 nan 8.230 nan 0.000 0.409 33 V N 2.685 122.418 119.914 -0.303 0.000 2.384 33 V HA 0.498 4.626 4.120 0.014 0.000 0.287 33 V C -0.056 175.898 176.094 -0.234 0.000 1.020 33 V CA -0.469 61.586 62.300 -0.407 0.000 0.850 33 V CB 1.040 32.548 31.823 -0.525 0.000 0.987 33 V HN 1.074 nan 8.190 nan 0.000 0.436 34 N N 4.710 123.296 118.700 -0.189 0.000 2.327 34 N HA 0.275 5.023 4.740 0.014 0.000 0.257 34 N C 1.123 176.579 175.510 -0.090 0.000 1.281 34 N CA 0.105 53.079 53.050 -0.126 0.000 0.942 34 N CB 0.969 39.392 38.487 -0.106 0.000 1.199 34 N HN 0.551 nan 8.380 nan 0.000 0.532 35 A N -0.796 121.989 122.820 -0.059 0.000 2.121 35 A HA -0.100 4.229 4.320 0.014 0.000 0.218 35 A C 0.964 178.528 177.584 -0.033 0.000 1.154 35 A CA 1.179 53.192 52.037 -0.039 0.000 0.679 35 A CB -0.454 18.534 19.000 -0.020 0.000 0.795 35 A HN 0.711 nan 8.150 nan 0.000 0.458 36 D N -1.075 119.305 120.400 -0.034 0.000 2.339 36 D HA 0.243 4.892 4.640 0.014 0.000 0.217 36 D C 1.268 177.554 176.300 -0.022 0.000 1.050 36 D CA 0.964 54.951 54.000 -0.022 0.000 0.856 36 D CB 0.122 40.913 40.800 -0.016 0.000 0.922 36 D HN 0.547 nan 8.370 nan 0.000 0.518 37 G N 1.523 110.296 108.800 -0.046 0.000 2.147 37 G HA2 -0.290 3.678 3.960 0.014 0.000 0.244 37 G HA3 -0.290 3.678 3.960 0.014 0.000 0.244 37 G C 0.114 174.993 174.900 -0.035 0.000 1.005 37 G CA -0.134 44.936 45.100 -0.050 0.000 0.713 37 G HN 0.347 nan 8.290 nan 0.000 0.515 38 Q N -0.873 118.901 119.800 -0.044 0.000 2.245 38 Q HA 0.594 4.942 4.340 0.014 0.000 0.256 38 Q C -0.587 175.365 176.000 -0.080 0.000 0.942 38 Q CA -0.903 54.903 55.803 0.006 0.000 0.896 38 Q CB 1.242 29.998 28.738 0.030 0.000 1.272 38 Q HN 0.324 nan 8.270 nan 0.000 0.442 39 Y N 1.687 121.852 120.300 -0.225 0.000 2.359 39 Y HA 0.203 4.761 4.550 0.014 0.000 0.334 39 Y C -0.153 175.579 175.900 -0.280 0.000 1.058 39 Y CA -0.089 57.749 58.100 -0.436 0.000 1.244 39 Y CB 0.490 38.242 38.460 -1.181 0.000 1.187 39 Y HN 0.340 nan 8.280 nan 0.000 0.510 40 L N 5.033 126.225 121.223 -0.053 0.000 2.322 40 L HA 0.344 4.692 4.340 0.014 0.000 0.281 40 L C -0.452 176.563 176.870 0.241 0.000 1.014 40 L CA -0.938 53.957 54.840 0.092 0.000 0.815 40 L CB 1.183 43.183 42.059 -0.098 0.000 1.247 40 L HN 0.496 nan 8.230 nan 0.000 0.421 41 F N 2.926 123.045 119.950 0.282 0.000 2.495 41 F HA 0.312 4.847 4.527 0.014 0.000 0.365 41 F C 0.003 175.957 175.800 0.256 0.000 1.090 41 F CA -0.212 57.985 58.000 0.329 0.000 1.235 41 F CB 0.591 39.779 39.000 0.314 0.000 1.119 41 F HN 0.412 nan 8.300 nan 0.000 0.562 42 C N 6.419 125.337 119.300 -0.637 0.000 2.529 42 C HA 0.734 5.202 4.460 0.014 0.000 0.329 42 C C -0.250 174.189 174.990 -0.918 0.000 1.194 42 C CA -0.912 57.821 59.018 -0.475 0.000 1.779 42 C CB 1.721 29.379 27.740 -0.136 0.000 2.322 42 C HN 0.909 nan 8.230 nan 0.000 0.500 43 R N 0.761 120.787 120.500 -0.790 0.000 2.574 43 R HA 0.613 4.961 4.340 0.014 0.000 0.288 43 R C -2.126 173.503 176.300 -1.119 0.000 1.004 43 R CA -0.364 55.230 56.100 -0.843 0.000 0.895 43 R CB 1.356 31.316 30.300 -0.567 0.000 1.191 43 R HN 0.787 nan 8.270 nan 0.000 0.444 44 Y N 1.920 121.889 120.300 -0.551 0.000 2.512 44 Y HA 0.499 5.057 4.550 0.014 0.000 0.348 44 Y C -0.589 175.107 175.900 -0.341 0.000 0.990 44 Y CA -0.622 57.341 58.100 -0.229 0.000 1.033 44 Y CB 2.090 40.512 38.460 -0.063 0.000 1.259 44 Y HN 0.381 nan 8.280 nan 0.000 0.461 45 W N 3.248 124.660 121.300 0.187 0.000 2.516 45 W HA 0.362 5.030 4.660 0.013 0.000 0.293 45 W C -0.714 175.864 176.519 0.099 0.000 1.006 45 W CA -0.978 56.436 57.345 0.115 0.000 1.483 45 W CB 1.859 31.359 29.460 0.066 0.000 1.316 45 W HN 0.386 nan 8.180 nan 0.000 0.411 46 K N 4.805 125.360 120.400 0.258 0.000 2.240 46 K HA 0.351 4.679 4.320 0.014 0.000 0.271 46 K C -1.719 174.955 176.600 0.123 0.000 1.018 46 K CA -1.191 55.188 56.287 0.154 0.000 0.874 46 K CB 1.508 34.070 32.500 0.104 0.000 1.098 46 K HN 0.045 nan 8.250 nan 0.000 0.458 47 P HA 0.015 nan 4.420 nan 0.000 0.272 47 P C 0.535 177.875 177.300 0.065 0.000 1.240 47 P CA -0.292 62.853 63.100 0.074 0.000 0.791 47 P CB 0.867 32.598 31.700 0.051 0.000 0.978 48 T N -2.027 112.562 114.554 0.058 0.000 2.777 48 T HA 0.021 4.380 4.350 0.014 0.000 0.266 48 T C 1.319 176.048 174.700 0.049 0.000 1.040 48 T CA 1.008 63.139 62.100 0.052 0.000 1.141 48 T CB -1.039 67.856 68.868 0.045 0.000 0.868 48 T HN 0.562 nan 8.240 nan 0.000 0.444 49 G N 0.759 109.586 108.800 0.045 0.000 2.509 49 G HA2 0.457 4.425 3.960 0.014 0.000 0.269 49 G HA3 0.457 4.425 3.960 0.014 0.000 0.269 49 G C -0.538 174.396 174.900 0.056 0.000 1.416 49 G CA -0.661 44.465 45.100 0.045 0.000 1.052 49 G HN 0.274 nan 8.290 nan 0.000 0.542 50 T N 2.829 117.418 114.554 0.058 0.000 2.799 50 T HA 0.345 4.703 4.350 0.014 0.000 0.296 50 T C -1.897 172.838 174.700 0.058 0.000 0.947 50 T CA -0.394 61.752 62.100 0.076 0.000 1.141 50 T CB 1.044 69.953 68.868 0.068 0.000 0.891 50 T HN 0.285 nan 8.240 nan 0.000 0.533 51 P HA 0.248 nan 4.420 nan 0.000 0.271 51 P C 0.341 177.659 177.300 0.030 0.000 1.218 51 P CA -0.437 62.669 63.100 0.010 0.000 0.780 51 P CB 1.083 32.739 31.700 -0.074 0.000 0.901 52 K N 0.503 120.921 120.400 0.030 0.000 2.305 52 K HA 0.308 4.636 4.320 0.014 0.000 0.199 52 K C 0.778 177.423 176.600 0.076 0.000 1.047 52 K CA 0.628 56.942 56.287 0.045 0.000 0.976 52 K CB 0.217 32.735 32.500 0.030 0.000 0.765 52 K HN 0.619 nan 8.250 nan 0.000 0.474 53 A N 0.210 123.079 122.820 0.082 0.000 2.540 53 A HA 0.551 4.879 4.320 0.014 0.000 0.291 53 A C -1.814 175.853 177.584 0.138 0.000 1.083 53 A CA -0.880 51.253 52.037 0.160 0.000 0.650 53 A CB 0.723 19.903 19.000 0.301 0.000 1.292 53 A HN 0.027 nan 8.150 nan 0.000 0.435 54 L N 0.522 121.884 121.223 0.231 0.000 2.330 54 L HA 0.798 5.146 4.340 0.014 0.000 0.271 54 L C -0.559 176.568 176.870 0.429 0.000 1.013 54 L CA -0.680 54.337 54.840 0.294 0.000 0.816 54 L CB 1.905 44.157 42.059 0.322 0.000 1.287 54 L HN 0.697 nan 8.230 nan 0.000 0.435 55 I N 1.460 122.269 120.570 0.399 0.000 2.586 55 I HA 0.331 4.510 4.170 0.014 0.000 0.288 55 I C -1.487 174.579 176.117 -0.086 0.000 1.147 55 I CA -0.455 60.982 61.300 0.228 0.000 1.047 55 I CB 1.830 39.888 38.000 0.096 0.000 1.244 55 I HN 0.437 nan 8.210 nan 0.000 0.429 56 F N 8.261 127.947 119.950 -0.440 0.000 2.410 56 F HA 0.559 5.094 4.527 0.013 0.000 0.348 56 F C -0.830 174.653 175.800 -0.528 0.000 1.106 56 F CA -0.180 57.264 58.000 -0.927 0.000 1.163 56 F CB 1.190 39.655 39.000 -0.893 0.000 1.129 56 F HN 0.121 nan 8.300 nan 0.000 0.516 57 V N 5.498 124.624 119.914 -1.314 0.000 2.394 57 V HA 0.295 4.424 4.120 0.014 0.000 0.282 57 V C -0.289 175.093 176.094 -1.186 0.000 1.031 57 V CA -0.553 61.156 62.300 -0.987 0.000 0.881 57 V CB 1.341 32.695 31.823 -0.782 0.000 0.982 57 V HN 0.782 nan 8.190 nan 0.000 0.451 58 S N 4.034 119.339 115.700 -0.659 0.000 2.532 58 S HA 0.450 4.928 4.470 0.014 0.000 0.318 58 S C -0.190 174.206 174.600 -0.340 0.000 1.083 58 S CA -0.774 57.245 58.200 -0.302 0.000 1.131 58 S CB -0.150 63.054 63.200 0.006 0.000 0.973 58 S HN 0.986 nan 8.310 nan 0.000 0.468 59 H N 2.575 121.453 119.070 -0.319 0.000 2.598 59 H HA 0.722 5.286 4.556 0.014 0.000 0.371 59 H C 0.870 176.244 175.328 0.077 0.000 1.468 59 H CA 0.035 56.002 56.048 -0.134 0.000 1.454 59 H CB -0.071 29.686 29.762 -0.008 0.000 1.579 59 H HN 0.543 nan 8.280 nan 0.000 0.611 60 G N -1.267 107.771 108.800 0.397 0.000 2.568 60 G HA2 0.508 4.477 3.960 0.014 0.000 0.293 60 G HA3 0.508 4.477 3.960 0.014 0.000 0.293 60 G C -0.627 174.477 174.900 0.340 0.000 1.347 60 G CA -0.799 44.443 45.100 0.236 0.000 1.039 60 G HN 0.963 nan 8.290 nan 0.000 0.523 61 A N -1.447 121.548 122.820 0.290 0.000 2.511 61 A HA 0.492 4.820 4.320 0.014 0.000 0.242 61 A C 1.674 179.570 177.584 0.520 0.000 1.069 61 A CA 1.273 53.587 52.037 0.463 0.000 0.763 61 A CB -0.499 18.782 19.000 0.469 0.000 1.001 61 A HN 2.543 nan 8.150 nan 0.000 0.498 62 G N 1.461 110.663 108.800 0.669 0.000 2.220 62 G HA2 -0.328 3.640 3.960 0.014 0.000 0.269 62 G HA3 -0.328 3.640 3.960 0.014 0.000 0.269 62 G C 0.283 175.423 174.900 0.400 0.000 0.977 62 G CA 1.284 46.627 45.100 0.405 0.000 0.634 62 G HN 1.308 nan 8.290 nan 0.000 0.539 63 E N -0.413 120.055 120.200 0.446 0.000 3.362 63 E HA 0.753 5.111 4.350 0.014 0.000 0.253 63 E C 0.269 176.842 176.600 -0.045 0.000 0.962 63 E CA -0.393 56.162 56.400 0.259 0.000 1.399 63 E CB 0.590 30.446 29.700 0.259 0.000 1.668 63 E HN 1.047 nan 8.360 nan 0.000 0.563 64 H N -3.339 115.503 119.070 -0.381 0.000 2.967 64 H HA 0.287 4.851 4.556 0.014 0.000 0.318 64 H C -0.076 175.151 175.328 -0.167 0.000 1.375 64 H CA -0.295 55.379 56.048 -0.623 0.000 1.132 64 H CB 1.070 30.710 29.762 -0.203 0.000 1.848 64 H HN 0.417 nan 8.280 nan 0.000 0.524 65 S N -0.409 115.318 115.700 0.045 0.000 2.442 65 S HA -0.082 4.397 4.470 0.014 0.000 0.236 65 S C 1.977 176.769 174.600 0.321 0.000 1.007 65 S CA 0.752 59.106 58.200 0.256 0.000 0.965 65 S CB -0.841 62.527 63.200 0.279 0.000 0.773 65 S HN 0.850 nan 8.310 nan 0.000 0.504 66 G N 1.614 110.542 108.800 0.214 0.000 2.471 66 G HA2 -0.090 3.878 3.960 0.014 0.000 0.219 66 G HA3 -0.090 3.878 3.960 0.014 0.000 0.219 66 G C 1.602 176.516 174.900 0.023 0.000 1.125 66 G CA 0.034 45.277 45.100 0.238 0.000 0.775 66 G HN 0.512 nan 8.290 nan 0.000 0.548 67 R N -0.879 119.442 120.500 -0.299 0.000 2.285 67 R HA 0.001 4.350 4.340 0.014 0.000 0.213 67 R C 0.805 176.817 176.300 -0.481 0.000 1.068 67 R CA 0.529 56.414 56.100 -0.359 0.000 1.004 67 R CB -0.117 29.913 30.300 -0.449 0.000 0.873 67 R HN 0.521 nan 8.270 nan 0.000 0.467 68 Y N -0.407 119.880 120.300 -0.021 0.000 2.524 68 Y HA 0.050 4.608 4.550 0.013 0.000 0.266 68 Y C 1.790 177.594 175.900 -0.160 0.000 1.180 68 Y CA -0.298 57.733 58.100 -0.114 0.000 1.244 68 Y CB 0.262 38.586 38.460 -0.226 0.000 1.125 68 Y HN -0.030 nan 8.280 nan 0.000 0.524 69 E N 1.498 121.753 120.200 0.093 0.000 2.065 69 E HA -0.265 4.093 4.350 0.014 0.000 0.201 69 E C 1.527 178.128 176.600 0.002 0.000 1.016 69 E CA 2.263 58.761 56.400 0.164 0.000 0.818 69 E CB 0.087 29.932 29.700 0.241 0.000 0.749 69 E HN 0.566 nan 8.360 nan 0.000 0.453 70 E N -0.829 119.403 120.200 0.053 0.000 2.107 70 E HA -0.126 4.232 4.350 0.014 0.000 0.191 70 E C 1.939 178.632 176.600 0.155 0.000 0.982 70 E CA 0.643 57.130 56.400 0.145 0.000 0.809 70 E CB -0.096 29.739 29.700 0.225 0.000 0.756 70 E HN 0.166 nan 8.360 nan 0.000 0.459 71 L N 0.856 122.041 121.223 -0.062 0.000 2.056 71 L HA -0.082 4.266 4.340 0.014 0.000 0.207 71 L C 2.232 178.853 176.870 -0.414 0.000 1.078 71 L CA 1.774 56.346 54.840 -0.448 0.000 0.749 71 L CB -1.046 40.711 42.059 -0.503 0.000 0.901 71 L HN 0.049 nan 8.230 nan 0.000 0.433 72 A N -0.800 121.677 122.820 -0.571 0.000 1.933 72 A HA -0.145 4.184 4.320 0.014 0.000 0.218 72 A C 1.793 179.018 177.584 -0.599 0.000 1.175 72 A CA 0.693 52.178 52.037 -0.919 0.000 0.628 72 A CB -0.356 17.306 19.000 -2.230 0.000 0.814 72 A HN 0.360 nan 8.150 nan 0.000 0.444 78 L N 1.330 122.540 121.223 -0.023 0.000 2.629 78 L HA 0.280 4.629 4.340 0.014 0.000 0.230 78 L C 0.362 177.216 176.870 -0.027 0.000 1.151 78 L CA 0.107 54.927 54.840 -0.034 0.000 0.924 78 L CB -0.003 42.015 42.059 -0.068 0.000 1.137 78 L HN 0.049 nan 8.230 nan 0.000 0.457 79 D N 0.134 120.528 120.400 -0.009 0.000 2.907 79 D HA -0.148 4.501 4.640 0.014 0.000 0.226 79 D C -0.283 176.016 176.300 -0.001 0.000 1.141 79 D CA 0.705 54.707 54.000 0.003 0.000 0.779 79 D CB -1.078 39.727 40.800 0.008 0.000 1.095 79 D HN 0.161 nan 8.370 nan 0.000 0.430 80 L N 0.504 121.721 121.223 -0.010 0.000 2.325 80 L HA 0.451 4.800 4.340 0.014 0.000 0.279 80 L C 0.577 177.464 176.870 0.027 0.000 1.054 80 L CA -0.481 54.359 54.840 -0.000 0.000 0.804 80 L CB 1.478 43.519 42.059 -0.031 0.000 1.200 80 L HN 0.083 nan 8.230 nan 0.000 0.436 81 L N 3.746 124.986 121.223 0.028 0.000 2.261 81 L HA 0.461 4.810 4.340 0.014 0.000 0.289 81 L C -0.878 176.118 176.870 0.211 0.000 1.059 81 L CA -0.518 54.355 54.840 0.055 0.000 0.816 81 L CB 0.822 42.785 42.059 -0.160 0.000 1.191 81 L HN 0.320 nan 8.230 nan 0.000 0.431 82 V N 6.024 126.108 119.914 0.282 0.000 2.439 82 V HA 0.464 4.592 4.120 0.014 0.000 0.282 82 V C -0.181 176.257 176.094 0.574 0.000 1.039 82 V CA -0.411 62.070 62.300 0.302 0.000 0.913 82 V CB 1.092 32.945 31.823 0.050 0.000 0.983 82 V HN 0.652 nan 8.190 nan 0.000 0.460 83 F N 2.071 122.101 119.950 0.133 0.000 2.626 83 F HA 1.017 5.553 4.527 0.014 0.000 0.311 83 F C -0.367 175.244 175.800 -0.314 0.000 1.088 83 F CA -0.873 57.108 58.000 -0.032 0.000 0.949 83 F CB 1.914 40.919 39.000 0.008 0.000 1.322 83 F HN 0.715 nan 8.300 nan 0.000 0.461 84 A N 1.308 123.893 122.820 -0.391 0.000 2.601 84 A HA 0.749 5.077 4.320 0.014 0.000 0.291 84 A C -1.835 175.667 177.584 -0.136 0.000 1.075 84 A CA -0.576 51.053 52.037 -0.681 0.000 0.671 84 A CB 1.561 20.344 19.000 -0.362 0.000 1.277 84 A HN 1.336 nan 8.150 nan 0.000 0.417 85 H N -0.198 118.899 119.070 0.044 0.000 2.980 85 H HA 0.586 5.150 4.556 0.014 0.000 0.367 85 H C -1.775 173.650 175.328 0.161 0.000 1.206 85 H CA -0.892 55.262 56.048 0.177 0.000 1.126 85 H CB 1.319 31.248 29.762 0.278 0.000 1.838 85 H HN 0.473 nan 8.280 nan 0.000 0.552 86 D N 2.019 122.726 120.400 0.511 0.000 2.348 86 D HA 0.094 4.743 4.640 0.014 0.000 0.253 86 D C 0.478 177.120 176.300 0.570 0.000 1.161 86 D CA 0.091 54.412 54.000 0.536 0.000 0.876 86 D CB 0.463 41.562 40.800 0.500 0.000 1.160 86 D HN 0.363 nan 8.370 nan 0.000 0.459 87 H N 0.332 119.776 119.070 0.624 0.000 2.836 87 H HA 0.015 4.580 4.556 0.015 0.000 0.368 87 H C 0.549 176.194 175.328 0.528 0.000 1.164 87 H CA -0.375 55.907 56.048 0.390 0.000 1.425 87 H CB 0.626 30.249 29.762 -0.232 0.000 1.414 87 H HN 0.109 nan 8.280 nan 0.000 0.614 88 V N 1.682 121.981 119.914 0.642 0.000 2.681 88 V HA 0.086 4.215 4.120 0.014 0.000 0.306 88 V C 1.307 177.731 176.094 0.550 0.000 1.077 88 V CA 1.595 64.175 62.300 0.466 0.000 1.224 88 V CB -0.078 31.914 31.823 0.281 0.000 0.879 88 V HN 1.124 nan 8.190 nan 0.000 0.494 89 G N 4.281 113.270 108.800 0.315 0.000 2.159 89 G HA2 -0.216 3.752 3.960 0.014 0.000 0.256 89 G HA3 -0.216 3.752 3.960 0.014 0.000 0.256 89 G C -0.092 174.766 174.900 -0.070 0.000 0.977 89 G CA 0.570 45.740 45.100 0.118 0.000 0.652 89 G HN 1.193 nan 8.290 nan 0.000 0.531 90 H N -1.411 117.795 119.070 0.227 0.000 2.865 90 H HA 0.596 5.160 4.556 0.014 0.000 0.372 90 H C 1.153 176.572 175.328 0.152 0.000 1.173 90 H CA 0.640 56.813 56.048 0.208 0.000 1.147 90 H CB 1.297 31.292 29.762 0.388 0.000 1.805 90 H HN 1.039 nan 8.280 nan 0.000 0.553 91 G N 0.796 109.685 108.800 0.150 0.000 2.698 91 G HA2 -0.402 3.566 3.960 0.014 0.000 0.337 91 G HA3 -0.402 3.566 3.960 0.014 0.000 0.337 91 G C 0.694 175.561 174.900 -0.054 0.000 1.286 91 G CA 1.095 46.185 45.100 -0.016 0.000 1.000 91 G HN 0.695 nan 8.290 nan 0.000 0.547 92 Q N 0.536 120.298 119.800 -0.064 0.000 2.360 92 Q HA 0.357 4.705 4.340 0.014 0.000 0.202 92 Q C 0.991 177.135 176.000 0.240 0.000 0.915 92 Q CA 0.262 56.010 55.803 -0.091 0.000 0.943 92 Q CB 0.480 28.897 28.738 -0.535 0.000 1.064 92 Q HN 0.348 nan 8.270 nan 0.000 0.511 93 S N 0.817 116.708 115.700 0.318 0.000 2.669 93 S HA 0.160 4.639 4.470 0.014 0.000 0.270 93 S C 0.156 174.938 174.600 0.303 0.000 1.225 93 S CA -0.582 57.849 58.200 0.386 0.000 0.991 93 S CB 1.107 64.526 63.200 0.365 0.000 0.987 93 S HN 0.170 nan 8.310 nan 0.000 0.552 94 E N -0.063 120.303 120.200 0.277 0.000 2.369 94 E HA 0.522 4.881 4.350 0.014 0.000 0.255 94 E C 0.282 176.972 176.600 0.150 0.000 1.172 94 E CA 0.016 56.536 56.400 0.200 0.000 0.932 94 E CB 0.493 30.296 29.700 0.171 0.000 1.040 94 E HN 0.840 nan 8.360 nan 0.000 0.454 95 G N 1.117 109.979 108.800 0.103 0.000 2.640 95 G HA2 -0.161 3.807 3.960 0.014 0.000 0.686 95 G HA3 -0.161 3.807 3.960 0.014 0.000 0.686 95 G C -0.817 174.104 174.900 0.036 0.000 1.229 95 G CA -0.641 44.503 45.100 0.073 0.000 0.796 95 G HN 0.586 nan 8.290 nan 0.000 0.654 96 E N 1.225 121.434 120.200 0.015 0.000 2.442 96 E HA 0.204 4.562 4.350 0.014 0.000 0.262 96 E C 1.089 177.656 176.600 -0.055 0.000 1.004 96 E CA -0.425 55.966 56.400 -0.015 0.000 0.928 96 E CB 0.462 30.156 29.700 -0.010 0.000 0.937 96 E HN 0.461 nan 8.360 nan 0.000 0.446 100 V N 2.367 122.434 119.914 0.256 0.000 2.969 100 V HA 0.606 4.734 4.120 0.014 0.000 0.304 100 V C 1.270 177.384 176.094 0.033 0.000 1.192 100 V CA 0.539 62.872 62.300 0.055 0.000 0.962 100 V CB 2.567 34.255 31.823 -0.224 0.000 1.045 100 V HN 1.953 nan 8.190 nan 0.000 0.428 101 S N 3.561 119.247 115.700 -0.024 0.000 2.382 101 S HA -0.051 4.428 4.470 0.014 0.000 0.228 101 S C 0.448 175.047 174.600 -0.002 0.000 1.027 101 S CA 1.494 59.692 58.200 -0.002 0.000 0.991 101 S CB -0.137 63.055 63.200 -0.013 0.000 0.823 101 S HN 0.980 nan 8.310 nan 0.000 0.469 102 D N -1.778 118.596 120.400 -0.044 0.000 2.803 102 D HA 0.345 4.994 4.640 0.014 0.000 0.218 102 D C -0.084 176.180 176.300 -0.060 0.000 1.245 102 D CA -0.746 53.255 54.000 0.002 0.000 0.821 102 D CB 0.415 41.234 40.800 0.031 0.000 1.626 102 D HN -0.095 nan 8.370 nan 0.000 0.487 103 F N 2.232 122.114 119.950 -0.113 0.000 2.236 103 F HA -0.173 4.362 4.527 0.014 0.000 0.302 103 F C 1.920 177.670 175.800 -0.084 0.000 1.073 103 F CA 1.661 59.591 58.000 -0.116 0.000 1.336 103 F CB -0.013 38.980 39.000 -0.012 0.000 1.040 103 F HN 0.642 nan 8.300 nan 0.000 0.507 104 H N -0.705 118.370 119.070 0.009 0.000 2.491 104 H HA -0.092 4.472 4.556 0.013 0.000 0.290 104 H C 2.240 177.500 175.328 -0.112 0.000 1.050 104 H CA 1.361 57.401 56.048 -0.013 0.000 1.309 104 H CB -0.077 29.695 29.762 0.017 0.000 1.392 104 H HN 0.210 nan 8.280 nan 0.000 0.554 105 V N 0.978 120.748 119.914 -0.240 0.000 2.324 105 V HA -0.297 3.831 4.120 0.014 0.000 0.250 105 V C 2.252 178.192 176.094 -0.256 0.000 1.060 105 V CA 1.912 64.059 62.300 -0.256 0.000 1.042 105 V CB -0.873 30.765 31.823 -0.308 0.000 0.650 105 V HN 0.270 nan 8.190 nan 0.000 0.450 106 F N -0.214 119.533 119.950 -0.338 0.000 2.095 106 F HA -0.152 4.383 4.527 0.013 0.000 0.298 106 F C 2.345 177.948 175.800 -0.328 0.000 1.104 106 F CA 1.338 59.116 58.000 -0.370 0.000 1.232 106 F CB -1.452 37.101 39.000 -0.746 0.000 0.987 106 F HN -0.032 nan 8.300 nan 0.000 0.475 107 V N 0.292 120.046 119.914 -0.266 0.000 2.295 107 V HA -0.268 3.861 4.120 0.014 0.000 0.246 107 V C 2.607 178.528 176.094 -0.289 0.000 1.049 107 V CA 2.039 64.156 62.300 -0.305 0.000 1.024 107 V CB -0.707 30.868 31.823 -0.413 0.000 0.648 107 V HN 0.262 nan 8.190 nan 0.000 0.447 108 R N 0.225 120.474 120.500 -0.418 0.000 2.103 108 R HA -0.225 4.123 4.340 0.014 0.000 0.242 108 R C 1.953 178.215 176.300 -0.064 0.000 1.142 108 R CA 2.333 58.328 56.100 -0.174 0.000 0.960 108 R CB -0.414 29.831 30.300 -0.091 0.000 0.858 108 R HN 0.524 nan 8.270 nan 0.000 0.439 109 D N -0.145 120.234 120.400 -0.036 0.000 2.149 109 D HA -0.091 4.557 4.640 0.014 0.000 0.201 109 D C 1.996 178.374 176.300 0.130 0.000 0.972 109 D CA 0.863 54.877 54.000 0.024 0.000 0.835 109 D CB -0.135 40.681 40.800 0.025 0.000 0.966 109 D HN 0.094 nan 8.370 nan 0.000 0.476 110 V N 1.190 121.145 119.914 0.069 0.000 2.287 110 V HA -0.221 3.907 4.120 0.014 0.000 0.248 110 V C 2.616 178.641 176.094 -0.117 0.000 1.053 110 V CA 1.194 63.365 62.300 -0.216 0.000 1.027 110 V CB -0.488 31.048 31.823 -0.478 0.000 0.646 110 V HN 0.203 nan 8.190 nan 0.000 0.447 111 L N -0.378 120.819 121.223 -0.042 0.000 2.083 111 L HA -0.244 4.104 4.340 0.014 0.000 0.209 111 L C 2.637 179.554 176.870 0.078 0.000 1.083 111 L CA 1.816 56.674 54.840 0.030 0.000 0.752 111 L CB -0.591 41.477 42.059 0.014 0.000 0.899 111 L HN 0.439 nan 8.230 nan 0.000 0.433 112 Q N -0.318 119.528 119.800 0.077 0.000 2.020 112 Q HA -0.282 4.066 4.340 0.014 0.000 0.202 112 Q C 2.211 178.328 176.000 0.195 0.000 0.982 112 Q CA 1.952 57.810 55.803 0.092 0.000 0.838 112 Q CB -0.147 28.613 28.738 0.037 0.000 0.899 112 Q HN 0.602 nan 8.270 nan 0.000 0.423 113 H N -0.981 118.183 119.070 0.157 0.000 2.357 113 H HA -0.097 4.467 4.556 0.014 0.000 0.301 113 H C 2.105 177.661 175.328 0.380 0.000 1.082 113 H CA 1.169 57.402 56.048 0.308 0.000 1.342 113 H CB 0.334 30.404 29.762 0.513 0.000 1.389 113 H HN 0.134 nan 8.280 nan 0.000 0.511 114 V N 1.092 121.278 119.914 0.454 0.000 2.287 114 V HA -0.274 3.854 4.120 0.014 0.000 0.248 114 V C 1.853 178.114 176.094 0.278 0.000 1.053 114 V CA 2.149 64.718 62.300 0.449 0.000 1.027 114 V CB -0.385 31.673 31.823 0.391 0.000 0.646 114 V HN 0.533 nan 8.190 nan 0.000 0.447 115 D N 0.039 120.559 120.400 0.200 0.000 2.123 115 D HA -0.069 4.580 4.640 0.014 0.000 0.196 115 D C 1.579 177.949 176.300 0.117 0.000 0.992 115 D CA 0.909 54.988 54.000 0.132 0.000 0.833 115 D CB -0.260 40.591 40.800 0.084 0.000 0.954 115 D HN 0.417 nan 8.370 nan 0.000 0.455 119 K N 1.389 121.810 120.400 0.036 0.000 2.097 119 K HA -0.137 4.191 4.320 0.014 0.000 0.205 119 K C 0.710 177.275 176.600 -0.059 0.000 1.050 119 K CA 1.992 58.276 56.287 -0.005 0.000 0.938 119 K CB 0.225 32.724 32.500 -0.001 0.000 0.718 119 K HN 0.038 nan 8.250 nan 0.000 0.442 120 D N -0.525 119.826 120.400 -0.081 0.000 2.277 120 D HA -0.083 4.565 4.640 0.014 0.000 0.208 120 D C -0.133 175.825 176.300 -0.569 0.000 0.962 120 D CA 0.981 54.810 54.000 -0.286 0.000 0.865 120 D CB 0.182 40.821 40.800 -0.267 0.000 0.939 120 D HN 0.279 nan 8.370 nan 0.000 0.510 121 Y N 0.488 120.763 120.300 -0.043 0.000 2.511 121 Y HA 0.258 4.816 4.550 0.014 0.000 0.356 121 Y C -2.187 173.700 175.900 -0.021 0.000 1.002 121 Y CA -2.208 55.874 58.100 -0.029 0.000 1.127 121 Y CB 1.008 39.452 38.460 -0.027 0.000 1.137 121 Y HN -0.159 nan 8.280 nan 0.000 0.652 122 P HA 0.100 nan 4.420 nan 0.000 0.269 122 P C 1.051 178.369 177.300 0.032 0.000 1.209 122 P CA 1.255 64.367 63.100 0.021 0.000 0.776 122 P CB 1.444 33.137 31.700 -0.013 0.000 0.876 123 G N 1.435 110.241 108.800 0.010 0.000 2.245 123 G HA2 -0.246 3.723 3.960 0.014 0.000 0.264 123 G HA3 -0.246 3.723 3.960 0.014 0.000 0.264 123 G C 0.097 175.006 174.900 0.014 0.000 0.985 123 G CA -0.030 45.071 45.100 0.002 0.000 0.625 123 G HN 0.488 nan 8.290 nan 0.000 0.536 124 L N 1.683 122.935 121.223 0.048 0.000 2.380 124 L HA 0.370 4.718 4.340 0.014 0.000 0.273 124 L C -1.577 175.307 176.870 0.023 0.000 1.138 124 L CA -1.868 53.007 54.840 0.059 0.000 0.832 124 L CB 0.597 42.715 42.059 0.098 0.000 1.124 124 L HN -0.057 nan 8.230 nan 0.000 0.454 125 P HA 0.092 nan 4.420 nan 0.000 0.269 125 P C -1.002 176.326 177.300 0.047 0.000 1.209 125 P CA -0.183 62.896 63.100 -0.035 0.000 0.776 125 P CB 0.765 32.462 31.700 -0.005 0.000 0.876 126 V N 3.500 123.395 119.914 -0.032 0.000 2.487 126 V HA 0.438 4.566 4.120 0.014 0.000 0.298 126 V C -0.264 175.955 176.094 0.208 0.000 1.028 126 V CA -0.349 62.076 62.300 0.208 0.000 0.860 126 V CB 0.836 32.816 31.823 0.263 0.000 0.991 126 V HN 0.386 nan 8.190 nan 0.000 0.427 127 F N 3.827 123.959 119.950 0.304 0.000 2.541 127 F HA 0.729 5.264 4.527 0.014 0.000 0.331 127 F C 0.018 175.923 175.800 0.176 0.000 1.057 127 F CA -0.805 57.352 58.000 0.261 0.000 0.975 127 F CB 1.705 40.818 39.000 0.189 0.000 1.246 127 F HN 0.191 nan 8.300 nan 0.000 0.484 128 L N 2.460 123.830 121.223 0.245 0.000 2.346 128 L HA 0.654 5.003 4.340 0.014 0.000 0.274 128 L C -1.263 175.605 176.870 -0.002 0.000 1.007 128 L CA -0.868 53.989 54.840 0.028 0.000 0.818 128 L CB 2.286 44.234 42.059 -0.186 0.000 1.284 128 L HN 0.472 nan 8.230 nan 0.000 0.424 129 L N 1.477 122.632 121.223 -0.114 0.000 2.409 129 L HA 0.895 5.243 4.340 0.014 0.000 0.272 129 L C -0.619 176.104 176.870 -0.245 0.000 0.980 129 L CA -0.015 54.711 54.840 -0.190 0.000 0.826 129 L CB 1.866 43.770 42.059 -0.258 0.000 1.268 129 L HN 0.653 nan 8.230 nan 0.000 0.407 130 G N 1.333 110.012 108.800 -0.202 0.000 2.638 130 G HA2 0.502 4.470 3.960 0.014 0.000 0.302 130 G HA3 0.502 4.470 3.960 0.014 0.000 0.302 130 G C -2.294 172.551 174.900 -0.092 0.000 1.365 130 G CA -0.448 44.547 45.100 -0.174 0.000 0.987 130 G HN 0.763 nan 8.290 nan 0.000 0.495 131 H N 0.954 119.937 119.070 -0.144 0.000 2.529 131 H HA 0.730 5.295 4.556 0.015 0.000 0.348 131 H C 0.310 175.651 175.328 0.022 0.000 1.079 131 H CA 0.452 56.470 56.048 -0.050 0.000 1.198 131 H CB 1.649 31.453 29.762 0.071 0.000 1.521 131 H HN 0.954 nan 8.280 nan 0.000 0.514 135 G N 1.434 110.171 108.800 -0.104 0.000 2.396 135 G HA2 0.259 4.227 3.960 0.014 0.000 0.214 135 G HA3 0.259 4.227 3.960 0.014 0.000 0.214 135 G C 1.936 176.775 174.900 -0.101 0.000 1.166 135 G CA 1.661 46.695 45.100 -0.110 0.000 0.793 135 G HN 0.909 nan 8.290 nan 0.000 0.533 136 A N 0.808 123.591 122.820 -0.062 0.000 1.933 136 A HA 0.076 4.404 4.320 0.014 0.000 0.218 136 A C 2.369 179.981 177.584 0.047 0.000 1.175 136 A CA 1.148 53.165 52.037 -0.033 0.000 0.628 136 A CB -0.345 18.623 19.000 -0.052 0.000 0.814 136 A HN 0.363 nan 8.150 nan 0.000 0.444 137 I N -0.206 120.398 120.570 0.056 0.000 2.226 137 I HA -0.288 3.890 4.170 0.014 0.000 0.245 137 I C 2.959 179.023 176.117 -0.088 0.000 1.100 137 I CA 1.097 62.389 61.300 -0.014 0.000 1.374 137 I CB -0.311 37.550 38.000 -0.232 0.000 1.057 137 I HN 0.353 nan 8.210 nan 0.000 0.413 138 A N 0.903 123.650 122.820 -0.123 0.000 1.902 138 A HA -0.164 4.164 4.320 0.014 0.000 0.217 138 A C 2.296 179.765 177.584 -0.192 0.000 1.181 138 A CA 1.456 53.383 52.037 -0.184 0.000 0.623 138 A CB -0.796 18.102 19.000 -0.170 0.000 0.818 138 A HN 0.371 nan 8.150 nan 0.000 0.443 139 I N -0.281 120.200 120.570 -0.149 0.000 2.179 139 I HA -0.278 3.901 4.170 0.014 0.000 0.242 139 I C 2.345 178.414 176.117 -0.080 0.000 1.088 139 I CA 1.293 62.511 61.300 -0.138 0.000 1.357 139 I CB -0.326 37.585 38.000 -0.148 0.000 1.051 139 I HN 0.290 nan 8.210 nan 0.000 0.409 140 L N -0.243 120.959 121.223 -0.036 0.000 2.141 140 L HA -0.181 4.168 4.340 0.014 0.000 0.209 140 L C 2.584 179.456 176.870 0.005 0.000 1.094 140 L CA 1.307 56.157 54.840 0.018 0.000 0.763 140 L CB -0.996 41.121 42.059 0.096 0.000 0.908 140 L HN 0.275 nan 8.230 nan 0.000 0.437 141 T N 0.109 114.622 114.554 -0.069 0.000 2.674 141 T HA -0.174 4.185 4.350 0.014 0.000 0.265 141 T C 2.051 176.728 174.700 -0.038 0.000 1.039 141 T CA 1.479 63.519 62.100 -0.101 0.000 1.150 141 T CB -0.257 68.458 68.868 -0.256 0.000 0.864 141 T HN 0.442 nan 8.240 nan 0.000 0.427 142 A N 1.315 124.048 122.820 -0.145 0.000 1.933 142 A HA 0.188 4.516 4.320 0.014 0.000 0.218 142 A C 2.600 180.260 177.584 0.127 0.000 1.175 142 A CA 1.775 53.835 52.037 0.038 0.000 0.628 142 A CB -1.001 17.976 19.000 -0.039 0.000 0.814 142 A HN 0.508 nan 8.150 nan 0.000 0.444 143 A N -0.345 122.509 122.820 0.057 0.000 1.930 143 A HA -0.148 4.180 4.320 0.014 0.000 0.217 143 A C 1.978 179.609 177.584 0.079 0.000 1.175 143 A CA 1.708 53.783 52.037 0.063 0.000 0.627 143 A CB -0.448 18.573 19.000 0.034 0.000 0.815 143 A HN 0.665 nan 8.150 nan 0.000 0.443 144 E N -0.438 119.815 120.200 0.089 0.000 2.274 144 E HA -0.078 4.280 4.350 0.014 0.000 0.194 144 E C 0.417 177.069 176.600 0.085 0.000 0.996 144 E CA 0.360 56.815 56.400 0.090 0.000 0.840 144 E CB 0.085 29.854 29.700 0.116 0.000 0.772 144 E HN 0.408 nan 8.360 nan 0.000 0.491 145 R N 1.641 122.216 120.500 0.125 0.000 2.651 145 R HA 0.269 4.617 4.340 0.014 0.000 0.282 145 R C -2.590 173.800 176.300 0.149 0.000 1.565 145 R CA -1.777 54.376 56.100 0.088 0.000 1.661 145 R CB 1.197 31.465 30.300 -0.054 0.000 1.189 145 R HN 0.111 nan 8.270 nan 0.000 0.621 146 P HA -0.011 nan 4.420 nan 0.000 0.265 146 P C 0.923 178.288 177.300 0.108 0.000 1.193 146 P CA 0.894 64.065 63.100 0.119 0.000 0.765 146 P CB 0.811 32.561 31.700 0.083 0.000 0.823 147 G N 1.706 110.573 108.800 0.112 0.000 2.179 147 G HA2 -0.318 3.650 3.960 0.014 0.000 0.260 147 G HA3 -0.318 3.650 3.960 0.014 0.000 0.260 147 G C 1.125 176.046 174.900 0.035 0.000 0.977 147 G CA 0.508 45.648 45.100 0.065 0.000 0.641 147 G HN 0.748 nan 8.290 nan 0.000 0.533 148 H N -0.513 118.513 119.070 -0.073 0.000 2.465 148 H HA 0.294 4.859 4.556 0.014 0.000 0.289 148 H C 0.406 175.479 175.328 -0.425 0.000 1.022 148 H CA 0.564 56.444 56.048 -0.280 0.000 1.340 148 H CB 0.105 29.623 29.762 -0.406 0.000 1.437 148 H HN 0.330 nan 8.280 nan 0.000 0.539 149 F N -0.180 119.824 119.950 0.090 0.000 2.399 149 F HA 0.383 4.919 4.527 0.014 0.000 0.334 149 F C 1.345 177.051 175.800 -0.156 0.000 1.097 149 F CA -0.022 57.974 58.000 -0.008 0.000 1.076 149 F CB 1.538 40.584 39.000 0.076 0.000 1.162 149 F HN 0.017 nan 8.300 nan 0.000 0.495 150 A N 2.174 124.839 122.820 -0.257 0.000 2.067 150 A HA 0.495 4.823 4.320 0.014 0.000 0.217 150 A C 1.026 178.388 177.584 -0.371 0.000 1.156 150 A CA 1.172 52.917 52.037 -0.487 0.000 0.683 150 A CB -0.643 17.793 19.000 -0.941 0.000 0.808 150 A HN 0.976 nan 8.150 nan 0.000 0.455 154 L N 5.532 126.647 121.223 -0.180 0.000 2.325 154 L HA 0.666 5.014 4.340 0.014 0.000 0.281 154 L C -0.790 176.027 176.870 -0.088 0.000 1.004 154 L CA -0.483 54.275 54.840 -0.136 0.000 0.823 154 L CB 1.976 43.940 42.059 -0.158 0.000 1.236 154 L HN 0.509 nan 8.230 nan 0.000 0.415 155 I N 2.752 123.298 120.570 -0.041 0.000 2.328 155 I HA 0.150 4.328 4.170 0.014 0.000 0.287 155 I C 0.340 176.539 176.117 0.137 0.000 1.012 155 I CA -0.469 60.853 61.300 0.036 0.000 1.195 155 I CB 1.528 39.524 38.000 -0.007 0.000 1.350 155 I HN 0.765 nan 8.210 nan 0.000 0.464 156 S N 5.038 120.789 115.700 0.083 0.000 3.336 156 S HA -0.115 4.364 4.470 0.014 0.000 0.362 156 S C -2.094 172.537 174.600 0.052 0.000 0.941 156 S CA -0.514 57.739 58.200 0.087 0.000 1.297 156 S CB -1.868 61.391 63.200 0.099 0.000 0.915 156 S HN 0.530 nan 8.310 nan 0.000 0.527 157 P HA 0.338 nan 4.420 nan 0.000 0.274 157 P C 0.151 177.430 177.300 -0.034 0.000 1.237 157 P CA -0.781 62.288 63.100 -0.052 0.000 0.793 157 P CB 0.661 32.300 31.700 -0.101 0.000 0.977 158 L N 3.883 125.073 121.223 -0.055 0.000 2.385 158 L HA 0.101 4.450 4.340 0.014 0.000 0.281 158 L C 0.773 177.587 176.870 -0.095 0.000 1.106 158 L CA 0.456 55.256 54.840 -0.067 0.000 0.856 158 L CB -0.251 41.758 42.059 -0.084 0.000 1.186 158 L HN 0.309 nan 8.230 nan 0.000 0.453 159 V N 3.080 122.945 119.914 -0.081 0.000 3.305 159 V HA 0.417 4.546 4.120 0.014 0.000 0.247 159 V C -0.006 176.043 176.094 -0.074 0.000 1.426 159 V CA -0.078 62.170 62.300 -0.086 0.000 1.162 159 V CB 0.202 31.975 31.823 -0.083 0.000 0.961 159 V HN 0.496 nan 8.190 nan 0.000 0.449 160 L N 2.161 123.349 121.223 -0.058 0.000 2.346 160 L HA 0.942 5.291 4.340 0.014 0.000 0.276 160 L C 0.511 177.347 176.870 -0.056 0.000 1.006 160 L CA -0.156 54.656 54.840 -0.046 0.000 0.817 160 L CB 1.608 43.655 42.059 -0.020 0.000 1.272 160 L HN 0.361 nan 8.230 nan 0.000 0.421 161 A N 3.518 126.303 122.820 -0.057 0.000 2.531 161 A HA 0.083 4.411 4.320 0.014 0.000 0.236 161 A C 0.262 177.820 177.584 -0.042 0.000 1.062 161 A CA -0.028 51.974 52.037 -0.058 0.000 0.760 161 A CB -0.218 18.751 19.000 -0.052 0.000 0.995 161 A HN 0.816 nan 8.150 nan 0.000 0.501 162 N N 2.504 121.177 118.700 -0.046 0.000 2.447 162 N HA 0.037 4.785 4.740 0.014 0.000 0.263 162 N C -1.710 173.787 175.510 -0.023 0.000 1.226 162 N CA -1.162 51.865 53.050 -0.039 0.000 0.906 162 N CB 0.959 39.417 38.487 -0.048 0.000 1.060 162 N HN 0.242 nan 8.380 nan 0.000 0.468 163 P HA -0.074 nan 4.420 nan 0.000 0.222 163 P C 0.534 177.833 177.300 -0.001 0.000 1.147 163 P CA 1.105 64.202 63.100 -0.005 0.000 0.790 163 P CB 0.482 32.181 31.700 -0.002 0.000 0.780 164 E N -0.551 119.644 120.200 -0.008 0.000 2.065 164 E HA -0.024 4.334 4.350 0.014 0.000 0.191 164 E C 2.116 178.720 176.600 0.006 0.000 0.960 164 E CA 1.436 57.835 56.400 -0.002 0.000 0.824 164 E CB -1.041 28.652 29.700 -0.012 0.000 0.793 164 E HN 0.267 nan 8.360 nan 0.000 0.459 165 S N 0.082 115.779 115.700 -0.004 0.000 2.489 165 S HA 0.186 4.665 4.470 0.014 0.000 0.228 165 S C 1.216 175.814 174.600 -0.002 0.000 0.995 165 S CA 0.565 58.764 58.200 -0.000 0.000 0.934 165 S CB 0.223 63.417 63.200 -0.009 0.000 0.771 165 S HN 0.163 nan 8.310 nan 0.000 0.522 166 A N 2.032 124.848 122.820 -0.006 0.000 3.176 166 A HA 0.538 4.866 4.320 0.014 0.000 0.265 166 A C 0.480 178.062 177.584 -0.002 0.000 0.936 166 A CA -0.393 51.635 52.037 -0.014 0.000 1.033 166 A CB -0.384 18.596 19.000 -0.033 0.000 1.158 166 A HN 0.461 nan 8.150 nan 0.000 0.485 167 T N -2.697 111.872 114.554 0.024 0.000 2.701 167 T HA 0.193 4.551 4.350 0.014 0.000 0.303 167 T C 1.472 176.197 174.700 0.041 0.000 1.030 167 T CA 0.812 62.938 62.100 0.043 0.000 1.010 167 T CB 0.687 69.603 68.868 0.080 0.000 1.007 167 T HN 0.621 nan 8.240 nan 0.000 0.532 168 T N -0.492 114.094 114.554 0.053 0.000 2.759 168 T HA -0.166 4.193 4.350 0.014 0.000 0.269 168 T C 1.451 176.187 174.700 0.060 0.000 1.042 168 T CA 1.616 63.742 62.100 0.043 0.000 1.140 168 T CB -0.861 68.034 68.868 0.045 0.000 0.864 168 T HN 0.570 nan 8.240 nan 0.000 0.455 169 F N 1.578 121.523 119.950 -0.009 0.000 2.113 169 F HA 0.156 4.685 4.527 0.004 0.000 0.297 169 F C 2.286 178.082 175.800 -0.006 0.000 1.103 169 F CA 1.444 59.440 58.000 -0.006 0.000 1.248 169 F CB -0.303 38.694 39.000 -0.005 0.000 0.999 169 F HN 0.094 nan 8.300 nan 0.000 0.475 170 K N -0.102 120.235 120.400 -0.105 0.000 2.147 170 K HA -0.117 4.212 4.320 0.014 0.000 0.205 170 K C 2.027 178.512 176.600 -0.191 0.000 1.049 170 K CA 1.441 57.620 56.287 -0.180 0.000 0.936 170 K CB -0.434 32.061 32.500 -0.008 0.000 0.722 170 K HN 0.219 nan 8.250 nan 0.000 0.446 171 V N 1.435 121.272 119.914 -0.129 0.000 2.358 171 V HA -0.221 3.908 4.120 0.014 0.000 0.246 171 V C 2.135 178.145 176.094 -0.140 0.000 1.047 171 V CA 1.308 63.544 62.300 -0.106 0.000 1.035 171 V CB -0.326 31.457 31.823 -0.067 0.000 0.658 171 V HN 0.244 nan 8.190 nan 0.000 0.452 172 L N 0.864 121.980 121.223 -0.178 0.000 2.046 172 L HA -0.088 4.261 4.340 0.014 0.000 0.208 172 L C 2.467 179.193 176.870 -0.239 0.000 1.077 172 L CA 2.309 57.041 54.840 -0.179 0.000 0.747 172 L CB -0.943 41.021 42.059 -0.157 0.000 0.896 172 L HN 0.232 nan 8.230 nan 0.000 0.432 173 A N -0.484 122.090 122.820 -0.410 0.000 1.883 173 A HA -0.176 4.152 4.320 0.014 0.000 0.217 173 A C 2.459 179.931 177.584 -0.187 0.000 1.186 173 A CA 2.042 53.859 52.037 -0.366 0.000 0.624 173 A CB -1.222 17.460 19.000 -0.530 0.000 0.822 173 A HN 0.573 nan 8.150 nan 0.000 0.444 174 A N -0.306 122.423 122.820 -0.152 0.000 1.902 174 A HA -0.155 4.174 4.320 0.014 0.000 0.217 174 A C 2.113 179.658 177.584 -0.065 0.000 1.181 174 A CA 1.771 53.757 52.037 -0.084 0.000 0.623 174 A CB -0.416 18.544 19.000 -0.067 0.000 0.818 174 A HN 0.561 nan 8.150 nan 0.000 0.443 175 K N -0.447 119.908 120.400 -0.076 0.000 2.097 175 K HA -0.047 4.281 4.320 0.014 0.000 0.205 175 K C 1.877 178.449 176.600 -0.047 0.000 1.050 175 K CA 1.322 57.577 56.287 -0.054 0.000 0.938 175 K CB -0.351 32.115 32.500 -0.056 0.000 0.718 175 K HN 0.308 nan 8.250 nan 0.000 0.442 176 V N 1.985 121.861 119.914 -0.064 0.000 2.307 176 V HA -0.226 3.902 4.120 0.014 0.000 0.245 176 V C 2.251 178.325 176.094 -0.034 0.000 1.045 176 V CA 1.534 63.805 62.300 -0.048 0.000 1.024 176 V CB -0.379 31.407 31.823 -0.062 0.000 0.651 176 V HN 0.270 nan 8.190 nan 0.000 0.449 177 L N 0.306 121.505 121.223 -0.040 0.000 2.079 177 L HA -0.217 4.131 4.340 0.014 0.000 0.210 177 L C 2.425 179.290 176.870 -0.008 0.000 1.081 177 L CA 1.976 56.804 54.840 -0.021 0.000 0.752 177 L CB -0.679 41.368 42.059 -0.020 0.000 0.896 177 L HN 0.444 nan 8.230 nan 0.000 0.433 178 N N 0.195 118.889 118.700 -0.010 0.000 2.223 178 N HA -0.175 4.573 4.740 0.014 0.000 0.185 178 N C 1.783 177.295 175.510 0.002 0.000 1.016 178 N CA 1.208 54.259 53.050 0.002 0.000 0.863 178 N CB -0.063 38.423 38.487 -0.001 0.000 0.983 178 N HN 0.243 nan 8.380 nan 0.000 0.429 179 L N -0.999 120.221 121.223 -0.004 0.000 2.156 179 L HA -0.046 4.303 4.340 0.014 0.000 0.208 179 L C 1.892 178.763 176.870 0.001 0.000 1.095 179 L CA 0.622 55.461 54.840 -0.002 0.000 0.770 179 L CB -0.186 41.870 42.059 -0.006 0.000 0.914 179 L HN 0.101 nan 8.230 nan 0.000 0.439 180 V N -0.758 119.156 119.914 0.001 0.000 2.581 180 V HA 0.002 4.130 4.120 0.014 0.000 0.240 180 V C 0.898 176.996 176.094 0.007 0.000 1.054 180 V CA 0.780 63.082 62.300 0.003 0.000 1.076 180 V CB 0.346 32.170 31.823 0.001 0.000 0.748 180 V HN 0.227 nan 8.190 nan 0.000 0.474 181 L N 1.629 122.857 121.223 0.008 0.000 2.529 181 L HA 0.323 4.671 4.340 0.014 0.000 0.246 181 L C -1.728 175.153 176.870 0.018 0.000 1.394 181 L CA -0.960 53.888 54.840 0.013 0.000 0.906 181 L CB 1.628 43.694 42.059 0.012 0.000 1.170 181 L HN 0.137 nan 8.230 nan 0.000 0.501 182 P HA -0.140 nan 4.420 nan 0.000 0.219 182 P C 0.482 177.807 177.300 0.041 0.000 1.146 182 P CA 1.364 64.483 63.100 0.031 0.000 0.808 182 P CB 0.174 31.893 31.700 0.031 0.000 0.779 183 N N -0.791 117.929 118.700 0.032 0.000 2.322 183 N HA 0.075 4.823 4.740 0.014 0.000 0.194 183 N C 0.357 175.885 175.510 0.030 0.000 1.126 183 N CA -0.470 52.599 53.050 0.033 0.000 0.845 183 N CB -0.256 38.246 38.487 0.024 0.000 0.976 183 N HN 0.058 nan 8.380 nan 0.000 0.475 184 L N 1.134 122.375 121.223 0.030 0.000 2.455 184 L HA 0.118 4.466 4.340 0.014 0.000 0.272 184 L C 0.335 177.226 176.870 0.035 0.000 1.174 184 L CA 0.205 55.061 54.840 0.027 0.000 0.869 184 L CB 0.783 42.856 42.059 0.024 0.000 1.130 184 L HN -0.128 nan 8.230 nan 0.000 0.474 185 S N 5.369 121.088 115.700 0.032 0.000 2.499 185 S HA 0.596 5.075 4.470 0.014 0.000 0.279 185 S C -0.198 174.425 174.600 0.038 0.000 1.219 185 S CA -0.773 57.449 58.200 0.037 0.000 1.062 185 S CB 0.197 63.413 63.200 0.028 0.000 0.978 185 S HN 0.600 nan 8.310 nan 0.000 0.489 186 L N 3.290 124.542 121.223 0.048 0.000 2.376 186 L HA 0.644 4.993 4.340 0.014 0.000 0.267 186 L C 1.305 178.203 176.870 0.046 0.000 1.035 186 L CA -1.176 53.691 54.840 0.045 0.000 0.800 186 L CB 0.485 42.572 42.059 0.047 0.000 1.290 186 L HN 0.757 nan 8.230 nan 0.000 0.462 187 G N 0.204 109.029 108.800 0.042 0.000 2.483 187 G HA2 0.434 4.403 3.960 0.014 0.000 0.248 187 G HA3 0.434 4.403 3.960 0.014 0.000 0.248 187 G C -2.380 172.550 174.900 0.051 0.000 1.248 187 G CA -0.648 44.477 45.100 0.041 0.000 0.838 187 G HN 0.369 nan 8.290 nan 0.000 0.566 188 P HA 0.260 nan 4.420 nan 0.000 0.274 188 P C 0.321 177.659 177.300 0.063 0.000 1.237 188 P CA -0.466 62.678 63.100 0.073 0.000 0.793 188 P CB 0.926 32.674 31.700 0.080 0.000 0.977 189 I N -2.002 118.610 120.570 0.069 0.000 2.779 189 I HA 0.222 4.401 4.170 0.014 0.000 0.285 189 I C 0.425 176.561 176.117 0.032 0.000 1.134 189 I CA -0.338 60.983 61.300 0.035 0.000 1.398 189 I CB -0.114 37.895 38.000 0.015 0.000 1.404 189 I HN 0.093 nan 8.210 nan 0.000 0.587 190 D N 3.235 123.637 120.400 0.003 0.000 2.342 190 D HA 0.048 4.697 4.640 0.014 0.000 0.260 190 D C 1.278 177.567 176.300 -0.018 0.000 1.278 190 D CA 0.344 54.345 54.000 0.002 0.000 0.910 190 D CB 0.960 41.751 40.800 -0.014 0.000 1.079 190 D HN 0.728 nan 8.370 nan 0.000 0.496 191 S N 2.049 117.751 115.700 0.003 0.000 2.440 191 S HA -0.244 4.234 4.470 0.014 0.000 0.238 191 S C 1.847 176.421 174.600 -0.044 0.000 1.010 191 S CA 1.153 59.319 58.200 -0.057 0.000 0.972 191 S CB -0.547 62.688 63.200 0.058 0.000 0.774 191 S HN 0.461 nan 8.310 nan 0.000 0.501 192 S N 1.813 117.516 115.700 0.006 0.000 2.474 192 S HA -0.039 4.439 4.470 0.014 0.000 0.235 192 S C 1.766 176.408 174.600 0.071 0.000 0.997 192 S CA 0.681 58.911 58.200 0.050 0.000 0.949 192 S CB -0.922 62.311 63.200 0.055 0.000 0.766 192 S HN 0.961 nan 8.310 nan 0.000 0.517 193 V N -1.010 118.882 119.914 -0.037 0.000 3.573 193 V HA 0.278 4.406 4.120 0.014 0.000 0.270 193 V C 1.792 177.881 176.094 -0.008 0.000 1.221 193 V CA 0.538 62.747 62.300 -0.153 0.000 1.163 193 V CB -0.980 30.711 31.823 -0.219 0.000 0.847 193 V HN 0.471 nan 8.190 nan 0.000 0.468 194 L N 0.575 121.822 121.223 0.040 0.000 2.044 194 L HA 0.162 4.511 4.340 0.014 0.000 0.205 194 L C 1.349 178.321 176.870 0.170 0.000 1.075 194 L CA 1.685 56.560 54.840 0.058 0.000 0.747 194 L CB -0.160 41.806 42.059 -0.155 0.000 0.903 194 L HN 0.522 nan 8.230 nan 0.000 0.435 195 S N -2.026 113.788 115.700 0.190 0.000 2.537 195 S HA 0.357 4.836 4.470 0.014 0.000 0.271 195 S C 0.206 174.766 174.600 -0.068 0.000 1.148 195 S CA -0.774 57.456 58.200 0.050 0.000 0.868 195 S CB 1.555 64.719 63.200 -0.060 0.000 1.115 195 S HN 0.067 nan 8.310 nan 0.000 0.461 196 R N 1.319 121.581 120.500 -0.396 0.000 2.276 196 R HA 0.137 4.485 4.340 0.014 0.000 0.203 196 R C 0.401 176.586 176.300 -0.192 0.000 1.017 196 R CA 0.194 56.035 56.100 -0.430 0.000 1.010 196 R CB -0.069 29.894 30.300 -0.561 0.000 0.900 196 R HN 0.470 nan 8.270 nan 0.000 0.469 197 N N 2.099 120.709 118.700 -0.150 0.000 2.415 197 N HA -0.053 4.695 4.740 0.014 0.000 0.250 197 N C 0.679 176.152 175.510 -0.063 0.000 1.127 197 N CA 0.294 53.282 53.050 -0.103 0.000 0.945 197 N CB 1.052 39.473 38.487 -0.111 0.000 1.196 197 N HN 0.104 nan 8.380 nan 0.000 0.499 198 K N 2.501 122.874 120.400 -0.045 0.000 2.063 198 K HA -0.140 4.189 4.320 0.014 0.000 0.208 198 K C 1.072 177.666 176.600 -0.010 0.000 1.048 198 K CA 1.720 57.996 56.287 -0.018 0.000 0.928 198 K CB -0.011 32.480 32.500 -0.014 0.000 0.713 198 K HN 0.407 nan 8.250 nan 0.000 0.442 199 T N 1.403 115.943 114.554 -0.022 0.000 2.720 199 T HA -0.106 4.253 4.350 0.014 0.000 0.268 199 T C 1.524 176.218 174.700 -0.010 0.000 1.037 199 T CA 1.429 63.518 62.100 -0.017 0.000 1.144 199 T CB -0.156 68.693 68.868 -0.031 0.000 0.864 199 T HN 0.325 nan 8.240 nan 0.000 0.444 200 E N 0.648 120.833 120.200 -0.025 0.000 2.107 200 E HA -0.021 4.338 4.350 0.014 0.000 0.191 200 E C 2.510 179.128 176.600 0.031 0.000 0.982 200 E CA 0.494 56.882 56.400 -0.019 0.000 0.809 200 E CB -0.454 29.203 29.700 -0.071 0.000 0.756 200 E HN 0.318 nan 8.360 nan 0.000 0.459 201 V N 2.255 122.185 119.914 0.027 0.000 2.343 201 V HA -0.241 3.888 4.120 0.014 0.000 0.247 201 V C 1.824 177.992 176.094 0.123 0.000 1.051 201 V CA 1.975 64.316 62.300 0.068 0.000 1.036 201 V CB -0.423 31.424 31.823 0.039 0.000 0.654 201 V HN 0.123 nan 8.190 nan 0.000 0.451 202 D N -0.139 120.304 120.400 0.072 0.000 2.144 202 D HA -0.097 4.551 4.640 0.014 0.000 0.199 202 D C 2.067 178.405 176.300 0.063 0.000 0.984 202 D CA 1.246 55.283 54.000 0.062 0.000 0.834 202 D CB -0.135 40.683 40.800 0.031 0.000 0.955 202 D HN 0.404 nan 8.370 nan 0.000 0.465 203 I N 0.040 120.646 120.570 0.060 0.000 2.252 203 I HA -0.284 3.894 4.170 0.014 0.000 0.245 203 I C 2.352 178.510 176.117 0.068 0.000 1.102 203 I CA 0.827 62.155 61.300 0.047 0.000 1.385 203 I CB -0.250 37.767 38.000 0.028 0.000 1.064 203 I HN -0.009 nan 8.210 nan 0.000 0.414 204 Y N 1.943 122.245 120.300 0.003 0.000 2.165 204 Y HA -0.283 4.274 4.550 0.013 0.000 0.286 204 Y C 2.056 177.976 175.900 0.032 0.000 1.155 204 Y CA 2.035 60.149 58.100 0.022 0.000 1.164 204 Y CB -0.496 37.979 38.460 0.024 0.000 0.978 204 Y HN 0.198 nan 8.280 nan 0.000 0.513 205 N N -0.881 117.893 118.700 0.124 0.000 2.459 205 N HA -0.089 4.659 4.740 0.014 0.000 0.181 205 N C 1.108 176.599 175.510 -0.031 0.000 1.046 205 N CA 0.867 53.946 53.050 0.048 0.000 0.904 205 N CB -0.032 38.528 38.487 0.120 0.000 0.964 205 N HN 0.365 nan 8.380 nan 0.000 0.444 206 S N -1.198 114.482 115.700 -0.033 0.000 2.559 206 S HA 0.064 4.543 4.470 0.014 0.000 0.226 206 S C -0.078 174.487 174.600 -0.058 0.000 1.000 206 S CA -0.526 57.651 58.200 -0.038 0.000 0.948 206 S CB 0.375 63.566 63.200 -0.014 0.000 0.870 206 S HN 0.036 nan 8.310 nan 0.000 0.497 207 D N 3.961 124.310 120.400 -0.085 0.000 2.336 207 D HA 0.242 4.891 4.640 0.014 0.000 0.249 207 D C -1.365 174.868 176.300 -0.111 0.000 1.213 207 D CA -2.033 51.925 54.000 -0.070 0.000 0.870 207 D CB 1.556 42.343 40.800 -0.022 0.000 1.076 207 D HN 0.085 nan 8.370 nan 0.000 0.483 208 P HA -0.058 nan 4.420 nan 0.000 0.230 208 P C 1.304 178.501 177.300 -0.170 0.000 1.158 208 P CA 0.487 63.511 63.100 -0.125 0.000 0.769 208 P CB 0.361 31.994 31.700 -0.112 0.000 0.807 209 L N -1.218 119.861 121.223 -0.241 0.000 2.558 209 L HA 0.170 4.519 4.340 0.014 0.000 0.225 209 L C 1.321 178.075 176.870 -0.193 0.000 1.128 209 L CA -0.114 54.511 54.840 -0.359 0.000 0.868 209 L CB -0.193 41.349 42.059 -0.861 0.000 1.006 209 L HN -0.131 nan 8.230 nan 0.000 0.454 210 I N -0.396 120.110 120.570 -0.106 0.000 2.428 210 I HA 0.018 4.197 4.170 0.014 0.000 0.289 210 I C 0.066 176.131 176.117 -0.086 0.000 1.019 210 I CA -0.321 60.941 61.300 -0.063 0.000 1.351 210 I CB 1.561 39.411 38.000 -0.249 0.000 1.412 210 I HN 0.025 nan 8.210 nan 0.000 0.513 211 C N 7.159 126.444 119.300 -0.025 0.000 2.281 211 C HA 0.343 4.811 4.460 0.014 0.000 0.336 211 C C 1.307 176.305 174.990 0.013 0.000 1.217 211 C CA -0.460 58.537 59.018 -0.034 0.000 1.730 211 C CB -0.725 26.975 27.740 -0.067 0.000 2.338 211 C HN 0.849 nan 8.230 nan 0.000 0.521 212 R N 3.690 124.190 120.500 0.000 0.000 2.509 212 R HA 0.172 4.520 4.340 0.014 0.000 0.300 212 R C 1.767 178.097 176.300 0.050 0.000 0.985 212 R CA 0.411 56.545 56.100 0.056 0.000 1.092 212 R CB 0.285 30.602 30.300 0.029 0.000 1.237 212 R HN 0.802 nan 8.270 nan 0.000 0.546 213 A N 1.371 124.204 122.820 0.023 0.000 2.125 213 A HA 0.139 4.467 4.320 0.014 0.000 0.219 213 A C 1.007 178.612 177.584 0.036 0.000 1.156 213 A CA 1.251 53.299 52.037 0.018 0.000 0.671 213 A CB -0.224 18.773 19.000 -0.005 0.000 0.794 213 A HN 0.419 nan 8.150 nan 0.000 0.459 214 G N -2.091 106.743 108.800 0.057 0.000 2.697 214 G HA2 0.162 4.130 3.960 0.014 0.000 0.686 214 G HA3 0.162 4.130 3.960 0.014 0.000 0.686 214 G C -0.675 174.270 174.900 0.075 0.000 1.179 214 G CA -0.346 44.794 45.100 0.068 0.000 0.765 214 G HN 1.063 nan 8.290 nan 0.000 0.649 215 L N 1.108 122.393 121.223 0.103 0.000 2.410 215 L HA 0.558 4.907 4.340 0.014 0.000 0.273 215 L C 0.864 177.809 176.870 0.125 0.000 1.144 215 L CA 0.113 55.041 54.840 0.146 0.000 0.863 215 L CB 0.330 42.487 42.059 0.164 0.000 1.140 215 L HN 0.567 nan 8.230 nan 0.000 0.463 216 K N 3.104 123.589 120.400 0.140 0.000 2.270 216 K HA 0.168 4.496 4.320 0.014 0.000 0.276 216 K C 1.092 177.780 176.600 0.147 0.000 1.023 216 K CA -0.414 55.944 56.287 0.117 0.000 0.955 216 K CB 1.361 33.921 32.500 0.099 0.000 0.975 216 K HN 0.522 nan 8.250 nan 0.000 0.471 217 V N 2.075 122.046 119.914 0.095 0.000 2.324 217 V HA -0.365 3.763 4.120 0.014 0.000 0.250 217 V C 2.273 178.423 176.094 0.093 0.000 1.060 217 V CA 2.226 64.572 62.300 0.076 0.000 1.042 217 V CB -0.798 31.050 31.823 0.042 0.000 0.650 217 V HN 1.092 nan 8.190 nan 0.000 0.450 218 C N -1.181 118.184 119.300 0.109 0.000 2.422 218 C HA -0.159 4.309 4.460 0.014 0.000 0.279 218 C C 2.459 177.566 174.990 0.195 0.000 1.305 218 C CA 0.550 59.638 59.018 0.117 0.000 1.757 218 C CB -1.652 26.151 27.740 0.105 0.000 1.962 218 C HN 0.508 nan 8.230 nan 0.000 0.499 219 F N 2.825 122.819 119.950 0.074 0.000 2.234 219 F HA 0.222 4.756 4.527 0.012 0.000 0.296 219 F C 2.406 178.272 175.800 0.111 0.000 1.089 219 F CA 1.252 59.324 58.000 0.120 0.000 1.343 219 F CB -0.777 38.310 39.000 0.146 0.000 1.040 219 F HN 0.275 nan 8.300 nan 0.000 0.498 220 G N 0.815 109.696 108.800 0.135 0.000 2.422 220 G HA2 -0.220 3.749 3.960 0.014 0.000 0.218 220 G HA3 -0.220 3.749 3.960 0.014 0.000 0.218 220 G C 1.699 176.566 174.900 -0.056 0.000 1.146 220 G CA 0.970 46.078 45.100 0.013 0.000 0.769 220 G HN 0.295 nan 8.290 nan 0.000 0.547 221 I N 0.767 121.323 120.570 -0.024 0.000 2.226 221 I HA -0.120 4.059 4.170 0.014 0.000 0.245 221 I C 2.805 178.873 176.117 -0.081 0.000 1.100 221 I CA 0.989 62.263 61.300 -0.043 0.000 1.374 221 I CB -0.949 37.046 38.000 -0.009 0.000 1.057 221 I HN 0.218 nan 8.210 nan 0.000 0.413 222 Q N 0.439 120.189 119.800 -0.083 0.000 2.124 222 Q HA -0.103 4.245 4.340 0.014 0.000 0.202 222 Q C 2.421 178.275 176.000 -0.244 0.000 0.977 222 Q CA 1.158 56.910 55.803 -0.084 0.000 0.850 222 Q CB -0.384 28.365 28.738 0.019 0.000 0.901 222 Q HN 0.526 nan 8.270 nan 0.000 0.429 223 L N -0.060 120.956 121.223 -0.345 0.000 2.093 223 L HA -0.140 4.209 4.340 0.014 0.000 0.208 223 L C 2.355 179.026 176.870 -0.330 0.000 1.085 223 L CA 0.672 55.279 54.840 -0.389 0.000 0.755 223 L CB -0.425 41.463 42.059 -0.285 0.000 0.904 223 L HN 0.179 nan 8.230 nan 0.000 0.435 224 L N -0.395 120.695 121.223 -0.222 0.000 2.093 224 L HA -0.172 4.176 4.340 0.014 0.000 0.208 224 L C 2.321 179.079 176.870 -0.188 0.000 1.085 224 L CA 0.820 55.557 54.840 -0.172 0.000 0.755 224 L CB -0.540 41.451 42.059 -0.113 0.000 0.904 224 L HN 0.336 nan 8.230 nan 0.000 0.435 225 N N 0.420 119.003 118.700 -0.194 0.000 2.120 225 N HA -0.145 4.603 4.740 0.014 0.000 0.188 225 N C 1.911 177.255 175.510 -0.277 0.000 1.024 225 N CA 1.503 54.452 53.050 -0.168 0.000 0.852 225 N CB -0.365 38.067 38.487 -0.092 0.000 1.003 225 N HN 0.291 nan 8.380 nan 0.000 0.424 226 A N 0.846 123.326 122.820 -0.568 0.000 1.892 226 A HA -0.137 4.192 4.320 0.014 0.000 0.218 226 A C 2.504 179.841 177.584 -0.412 0.000 1.188 226 A CA 1.729 53.280 52.037 -0.810 0.000 0.631 226 A CB -0.953 17.104 19.000 -1.572 0.000 0.822 226 A HN 0.116 nan 8.150 nan 0.000 0.447 227 V N -0.227 119.494 119.914 -0.322 0.000 2.343 227 V HA -0.215 3.913 4.120 0.014 0.000 0.247 227 V C 2.854 178.862 176.094 -0.143 0.000 1.051 227 V CA 2.351 64.531 62.300 -0.199 0.000 1.036 227 V CB -0.789 30.938 31.823 -0.159 0.000 0.654 227 V HN 0.724 nan 8.190 nan 0.000 0.451 228 S N -0.231 115.388 115.700 -0.136 0.000 2.368 228 S HA -0.202 4.277 4.470 0.014 0.000 0.224 228 S C 2.182 176.735 174.600 -0.078 0.000 1.029 228 S CA 1.541 59.686 58.200 -0.091 0.000 0.988 228 S CB -0.205 62.946 63.200 -0.081 0.000 0.838 228 S HN 0.578 nan 8.310 nan 0.000 0.462 229 R N 0.056 120.501 120.500 -0.092 0.000 2.075 229 R HA 0.029 4.377 4.340 0.014 0.000 0.232 229 R C 2.329 178.597 176.300 -0.054 0.000 1.126 229 R CA 1.400 57.467 56.100 -0.055 0.000 0.963 229 R CB -0.637 29.645 30.300 -0.030 0.000 0.858 229 R HN 0.306 nan 8.270 nan 0.000 0.435 230 V N 1.336 121.198 119.914 -0.087 0.000 2.295 230 V HA -0.272 3.857 4.120 0.014 0.000 0.246 230 V C 2.348 178.406 176.094 -0.059 0.000 1.049 230 V CA 1.942 64.196 62.300 -0.078 0.000 1.024 230 V CB -0.468 31.290 31.823 -0.109 0.000 0.648 230 V HN 0.404 nan 8.190 nan 0.000 0.447 231 E N 0.084 120.248 120.200 -0.059 0.000 2.070 231 E HA -0.277 4.081 4.350 0.014 0.000 0.197 231 E C 2.460 179.045 176.600 -0.025 0.000 1.004 231 E CA 1.617 57.993 56.400 -0.040 0.000 0.805 231 E CB -0.067 29.610 29.700 -0.039 0.000 0.744 231 E HN 0.532 nan 8.360 nan 0.000 0.451 232 R N -0.335 120.151 120.500 -0.024 0.000 2.092 232 R HA -0.065 4.284 4.340 0.014 0.000 0.231 232 R C 2.340 178.637 176.300 -0.006 0.000 1.119 232 R CA 0.970 57.062 56.100 -0.013 0.000 0.970 232 R CB -0.184 30.108 30.300 -0.014 0.000 0.864 232 R HN 0.150 nan 8.270 nan 0.000 0.440 233 A N 1.214 124.029 122.820 -0.009 0.000 1.968 233 A HA -0.041 4.287 4.320 0.014 0.000 0.217 233 A C 2.137 179.721 177.584 0.001 0.000 1.169 233 A CA 0.686 52.723 52.037 -0.000 0.000 0.638 233 A CB -0.362 18.636 19.000 -0.004 0.000 0.812 233 A HN 0.137 nan 8.150 nan 0.000 0.446 234 L N -0.441 120.776 121.223 -0.009 0.000 1.997 234 L HA -0.185 4.163 4.340 0.014 0.000 0.216 234 L C -0.502 176.385 176.870 0.028 0.000 1.074 234 L CA 1.853 56.693 54.840 -0.000 0.000 0.763 234 L CB -1.787 40.269 42.059 -0.005 0.000 0.890 234 L HN 0.234 nan 8.230 nan 0.000 0.434 235 P HA -0.180 nan 4.420 nan 0.000 0.223 235 P C 0.893 178.217 177.300 0.039 0.000 1.144 235 P CA 1.280 64.401 63.100 0.034 0.000 0.783 235 P CB -0.093 31.622 31.700 0.025 0.000 0.771 236 K N -1.508 118.915 120.400 0.038 0.000 2.358 236 K HA 0.128 4.457 4.320 0.014 0.000 0.197 236 K C 0.286 176.922 176.600 0.060 0.000 1.025 236 K CA -0.269 56.045 56.287 0.045 0.000 1.104 236 K CB -0.175 32.347 32.500 0.038 0.000 0.855 236 K HN 0.046 nan 8.250 nan 0.000 0.531 237 L N 3.176 124.438 121.223 0.064 0.000 2.361 237 L HA 0.103 4.451 4.340 0.014 0.000 0.278 237 L C 0.594 177.542 176.870 0.130 0.000 1.113 237 L CA 0.746 55.636 54.840 0.085 0.000 0.849 237 L CB 1.283 43.371 42.059 0.049 0.000 1.155 237 L HN 0.365 nan 8.230 nan 0.000 0.452 238 T N 1.007 115.644 114.554 0.138 0.000 3.004 238 T HA 0.148 4.506 4.350 0.014 0.000 0.266 238 T C 0.539 175.341 174.700 0.170 0.000 0.986 238 T CA 0.146 62.330 62.100 0.140 0.000 0.902 238 T CB -0.223 68.704 68.868 0.098 0.000 1.118 238 T HN 0.284 nan 8.240 nan 0.000 0.522 239 V N 3.946 123.983 119.914 0.205 0.000 2.788 239 V HA 0.267 4.395 4.120 0.014 0.000 0.307 239 V C -2.382 173.897 176.094 0.309 0.000 1.069 239 V CA -1.626 60.815 62.300 0.236 0.000 1.173 239 V CB 0.782 32.750 31.823 0.241 0.000 0.925 239 V HN 0.211 nan 8.190 nan 0.000 0.492 240 P HA 0.280 nan 4.420 nan 0.000 0.268 240 P C -1.195 176.414 177.300 0.514 0.000 1.205 240 P CA 0.408 63.699 63.100 0.317 0.000 0.771 240 P CB 0.214 32.105 31.700 0.317 0.000 0.858 241 F N 1.172 121.310 119.950 0.313 0.000 2.668 241 F HA 0.684 5.220 4.527 0.015 0.000 0.309 241 F C -2.029 173.598 175.800 -0.289 0.000 1.117 241 F CA -1.632 56.356 58.000 -0.019 0.000 0.951 241 F CB 0.975 39.932 39.000 -0.072 0.000 1.323 241 F HN 0.048 nan 8.300 nan 0.000 0.451 242 L N 3.791 124.610 121.223 -0.674 0.000 2.305 242 L HA 0.744 5.093 4.340 0.014 0.000 0.284 242 L C -1.690 175.040 176.870 -0.233 0.000 1.013 242 L CA -0.849 53.538 54.840 -0.755 0.000 0.819 242 L CB 1.407 42.575 42.059 -1.484 0.000 1.227 242 L HN 0.812 nan 8.230 nan 0.000 0.417 243 L N 6.376 127.572 121.223 -0.044 0.000 2.325 243 L HA 0.639 4.987 4.340 0.014 0.000 0.281 243 L C -1.624 175.234 176.870 -0.019 0.000 1.004 243 L CA -0.234 54.613 54.840 0.013 0.000 0.823 243 L CB 1.386 43.529 42.059 0.140 0.000 1.236 243 L HN 0.580 nan 8.230 nan 0.000 0.415 244 L N 4.956 126.180 121.223 0.002 0.000 2.333 244 L HA 0.722 5.070 4.340 0.014 0.000 0.280 244 L C -0.726 176.208 176.870 0.106 0.000 1.004 244 L CA -0.596 54.304 54.840 0.101 0.000 0.820 244 L CB 1.810 43.951 42.059 0.137 0.000 1.247 244 L HN 0.661 nan 8.230 nan 0.000 0.416 245 Q N 1.685 121.575 119.800 0.151 0.000 2.340 245 Q HA 0.610 4.959 4.340 0.014 0.000 0.276 245 Q C -0.785 175.329 176.000 0.190 0.000 1.048 245 Q CA -0.390 55.480 55.803 0.113 0.000 0.832 245 Q CB 2.414 31.142 28.738 -0.017 0.000 1.373 245 Q HN 0.674 nan 8.270 nan 0.000 0.409 246 G N 0.904 109.816 108.800 0.187 0.000 2.395 246 G HA2 0.389 4.358 3.960 0.014 0.000 0.283 246 G HA3 0.389 4.358 3.960 0.014 0.000 0.283 246 G C 0.583 175.582 174.900 0.165 0.000 1.178 246 G CA 0.010 45.235 45.100 0.208 0.000 0.837 246 G HN 0.812 nan 8.290 nan 0.000 0.518 247 S N 0.854 116.653 115.700 0.164 0.000 2.489 247 S HA 0.133 4.612 4.470 0.014 0.000 0.228 247 S C 1.626 176.310 174.600 0.141 0.000 0.995 247 S CA 0.868 59.156 58.200 0.146 0.000 0.934 247 S CB 0.285 63.567 63.200 0.136 0.000 0.771 247 S HN 0.996 nan 8.310 nan 0.000 0.522 248 A N 1.122 124.046 122.820 0.174 0.000 2.713 248 A HA 0.360 4.688 4.320 0.014 0.000 0.296 248 A C 0.027 177.663 177.584 0.087 0.000 1.255 248 A CA -0.438 51.691 52.037 0.152 0.000 0.955 248 A CB -0.150 19.005 19.000 0.258 0.000 1.149 248 A HN 0.359 nan 8.150 nan 0.000 0.538 249 D N 0.588 121.046 120.400 0.098 0.000 2.325 249 D HA 0.182 4.831 4.640 0.014 0.000 0.251 249 D C 0.908 177.197 176.300 -0.019 0.000 1.196 249 D CA -0.030 54.015 54.000 0.075 0.000 0.866 249 D CB 0.644 41.544 40.800 0.166 0.000 1.101 249 D HN 0.334 nan 8.370 nan 0.000 0.476 250 R N 2.928 123.363 120.500 -0.108 0.000 2.300 250 R HA 0.167 4.515 4.340 0.014 0.000 0.199 250 R C 1.403 177.620 176.300 -0.138 0.000 0.920 250 R CA 0.122 56.147 56.100 -0.125 0.000 1.046 250 R CB 0.613 30.807 30.300 -0.176 0.000 0.984 250 R HN 0.436 nan 8.270 nan 0.000 0.493 251 L N -0.974 120.127 121.223 -0.204 0.000 2.269 251 L HA 0.128 4.476 4.340 0.014 0.000 0.200 251 L C 0.500 177.233 176.870 -0.229 0.000 1.069 251 L CA 0.421 55.077 54.840 -0.306 0.000 0.804 251 L CB 0.496 42.165 42.059 -0.651 0.000 0.987 251 L HN 0.036 nan 8.230 nan 0.000 0.468 252 C N 0.755 119.963 119.300 -0.153 0.000 2.409 252 C HA 0.253 4.722 4.460 0.014 0.000 0.297 252 C C -0.015 174.992 174.990 0.028 0.000 1.083 252 C CA -1.410 57.597 59.018 -0.019 0.000 1.515 252 C CB -0.335 27.457 27.740 0.088 0.000 1.869 252 C HN 0.277 nan 8.230 nan 0.000 0.413 253 D N 1.697 122.100 120.400 0.006 0.000 2.533 253 D HA -0.007 4.641 4.640 0.014 0.000 0.236 253 D C 1.562 177.895 176.300 0.054 0.000 1.137 253 D CA 0.697 54.714 54.000 0.029 0.000 0.867 253 D CB 1.096 41.907 40.800 0.019 0.000 1.170 253 D HN 0.666 nan 8.370 nan 0.000 0.474 254 S N 3.360 119.109 115.700 0.081 0.000 2.420 254 S HA -0.334 4.144 4.470 0.014 0.000 0.237 254 S C 1.803 176.491 174.600 0.147 0.000 1.023 254 S CA 1.343 59.594 58.200 0.084 0.000 0.991 254 S CB -0.279 63.008 63.200 0.146 0.000 0.792 254 S HN 0.656 nan 8.310 nan 0.000 0.488 255 K N 1.842 122.362 120.400 0.200 0.000 2.160 255 K HA -0.047 4.281 4.320 0.014 0.000 0.206 255 K C 2.167 178.859 176.600 0.154 0.000 1.047 255 K CA 1.530 57.960 56.287 0.239 0.000 0.930 255 K CB -1.072 31.504 32.500 0.126 0.000 0.720 255 K HN 0.439 nan 8.250 nan 0.000 0.450 256 G N 0.028 108.869 108.800 0.068 0.000 2.422 256 G HA2 -0.234 3.734 3.960 0.014 0.000 0.218 256 G HA3 -0.234 3.734 3.960 0.014 0.000 0.218 256 G C 1.595 176.492 174.900 -0.004 0.000 1.146 256 G CA 0.754 45.867 45.100 0.022 0.000 0.769 256 G HN 0.449 nan 8.290 nan 0.000 0.547 257 A N 0.163 122.950 122.820 -0.054 0.000 1.898 257 A HA 0.053 4.382 4.320 0.014 0.000 0.216 257 A C 2.207 179.700 177.584 -0.151 0.000 1.181 257 A CA 1.434 53.384 52.037 -0.145 0.000 0.620 257 A CB -0.577 18.273 19.000 -0.249 0.000 0.819 257 A HN 0.390 nan 8.150 nan 0.000 0.442 258 Y N -0.791 119.532 120.300 0.037 0.000 2.242 258 Y HA -0.102 4.456 4.550 0.013 0.000 0.291 258 Y C 2.200 178.124 175.900 0.038 0.000 1.137 258 Y CA 1.204 59.327 58.100 0.038 0.000 1.181 258 Y CB -0.594 37.883 38.460 0.028 0.000 0.989 258 Y HN 0.336 nan 8.280 nan 0.000 0.527 259 L N -0.415 120.905 121.223 0.162 0.000 2.046 259 L HA -0.056 4.293 4.340 0.014 0.000 0.208 259 L C 1.221 178.133 176.870 0.070 0.000 1.077 259 L CA 1.017 55.914 54.840 0.097 0.000 0.747 259 L CB -0.734 41.362 42.059 0.060 0.000 0.896 259 L HN 0.167 nan 8.230 nan 0.000 0.432 263 L N 1.570 122.844 121.223 0.085 0.000 2.416 263 L HA 0.439 4.787 4.340 0.014 0.000 0.216 263 L C 1.165 178.084 176.870 0.082 0.000 1.098 263 L CA 0.451 55.331 54.840 0.067 0.000 0.840 263 L CB 0.220 42.306 42.059 0.044 0.000 0.981 263 L HN 0.073 nan 8.230 nan 0.000 0.462 264 A N 0.382 123.277 122.820 0.125 0.000 2.498 264 A HA 0.085 4.414 4.320 0.014 0.000 0.239 264 A C 0.964 178.642 177.584 0.157 0.000 1.068 264 A CA -0.017 52.120 52.037 0.168 0.000 0.766 264 A CB 0.311 19.510 19.000 0.331 0.000 1.003 264 A HN 0.058 nan 8.150 nan 0.000 0.497 265 K N 1.449 121.928 120.400 0.132 0.000 2.444 265 K HA 0.082 4.411 4.320 0.014 0.000 0.193 265 K C 0.415 177.075 176.600 0.100 0.000 1.024 265 K CA 0.242 56.588 56.287 0.098 0.000 1.077 265 K CB -0.153 32.391 32.500 0.073 0.000 0.833 265 K HN 0.650 nan 8.250 nan 0.000 0.517 266 S N 2.508 118.297 115.700 0.148 0.000 2.593 266 S HA -0.042 4.436 4.470 0.014 0.000 0.300 266 S C 1.254 175.872 174.600 0.031 0.000 1.267 266 S CA 0.066 58.334 58.200 0.112 0.000 1.065 266 S CB 0.638 63.932 63.200 0.156 0.000 0.807 266 S HN 0.190 nan 8.310 nan 0.000 0.499 267 Q N 1.189 121.003 119.800 0.025 0.000 2.378 267 Q HA 0.003 4.352 4.340 0.014 0.000 0.205 267 Q C 0.080 176.069 176.000 -0.019 0.000 0.954 267 Q CA 0.786 56.592 55.803 0.005 0.000 0.901 267 Q CB -0.024 28.722 28.738 0.013 0.000 0.981 267 Q HN 0.661 nan 8.270 nan 0.000 0.483 268 D N 1.023 121.403 120.400 -0.034 0.000 2.408 268 D HA 0.175 4.823 4.640 0.014 0.000 0.261 268 D C -1.187 175.018 176.300 -0.158 0.000 1.190 268 D CA -0.349 53.630 54.000 -0.035 0.000 0.910 268 D CB 0.182 40.998 40.800 0.027 0.000 1.097 268 D HN -0.043 nan 8.370 nan 0.000 0.522 269 K N 0.650 120.897 120.400 -0.256 0.000 2.468 269 K HA 0.762 5.090 4.320 0.014 0.000 0.252 269 K C -1.180 175.252 176.600 -0.280 0.000 0.932 269 K CA -0.851 55.076 56.287 -0.600 0.000 0.794 269 K CB 2.043 33.969 32.500 -0.956 0.000 1.241 269 K HN 0.029 nan 8.250 nan 0.000 0.428 270 T N 2.585 116.991 114.554 -0.247 0.000 2.916 270 T HA 0.407 4.765 4.350 0.014 0.000 0.298 270 T C -1.610 173.052 174.700 -0.065 0.000 1.031 270 T CA -0.780 61.274 62.100 -0.076 0.000 0.993 270 T CB 1.309 70.195 68.868 0.031 0.000 1.045 270 T HN 0.573 nan 8.240 nan 0.000 0.454 271 L N 2.650 123.854 121.223 -0.032 0.000 2.362 271 L HA 0.778 5.126 4.340 0.014 0.000 0.275 271 L C -0.730 176.105 176.870 -0.059 0.000 0.998 271 L CA -0.486 54.333 54.840 -0.036 0.000 0.820 271 L CB 1.475 43.511 42.059 -0.037 0.000 1.270 271 L HN 0.561 nan 8.230 nan 0.000 0.415 272 K N 5.562 125.912 120.400 -0.084 0.000 2.413 272 K HA 0.576 4.905 4.320 0.014 0.000 0.257 272 K C -1.359 175.102 176.600 -0.231 0.000 0.946 272 K CA -0.621 55.564 56.287 -0.170 0.000 0.823 272 K CB 1.041 33.437 32.500 -0.173 0.000 1.109 272 K HN 0.588 nan 8.250 nan 0.000 0.427 273 I N 4.733 125.142 120.570 -0.268 0.000 2.392 273 I HA 0.196 4.374 4.170 0.014 0.000 0.295 273 I C -0.709 175.199 176.117 -0.348 0.000 0.985 273 I CA -0.661 60.528 61.300 -0.185 0.000 1.221 273 I CB 1.048 39.022 38.000 -0.043 0.000 1.366 273 I HN 0.634 nan 8.210 nan 0.000 0.467 274 Y N 3.278 123.598 120.300 0.033 0.000 2.478 274 Y HA 0.242 4.800 4.550 0.014 0.000 0.329 274 Y C 0.580 176.508 175.900 0.047 0.000 0.967 274 Y CA -0.939 57.183 58.100 0.035 0.000 1.255 274 Y CB 0.709 39.187 38.460 0.030 0.000 1.103 274 Y HN 0.465 nan 8.280 nan 0.000 0.497 275 E N 2.031 122.306 120.200 0.125 0.000 2.498 275 E HA 0.281 4.640 4.350 0.014 0.000 0.252 275 E C 1.184 177.850 176.600 0.111 0.000 1.025 275 E CA 1.285 57.746 56.400 0.102 0.000 0.938 275 E CB 0.052 29.791 29.700 0.064 0.000 0.947 275 E HN 0.852 nan 8.360 nan 0.000 0.478 276 G N 2.764 111.638 108.800 0.123 0.000 2.199 276 G HA2 -0.290 3.678 3.960 0.014 0.000 0.254 276 G HA3 -0.290 3.678 3.960 0.014 0.000 0.254 276 G C 0.470 175.453 174.900 0.138 0.000 0.982 276 G CA 0.164 45.338 45.100 0.123 0.000 0.632 276 G HN 0.923 nan 8.290 nan 0.000 0.529 277 A N -0.062 122.848 122.820 0.150 0.000 2.407 277 A HA 0.685 5.013 4.320 0.014 0.000 0.248 277 A C 0.620 178.387 177.584 0.305 0.000 1.082 277 A CA -0.027 52.084 52.037 0.123 0.000 0.785 277 A CB 0.418 19.485 19.000 0.112 0.000 1.020 277 A HN 0.461 nan 8.150 nan 0.000 0.489 278 Y N -0.457 119.866 120.300 0.039 0.000 2.677 278 Y HA 0.185 4.744 4.550 0.015 0.000 0.428 278 Y C 1.937 177.899 175.900 0.104 0.000 1.390 278 Y CA 0.058 58.194 58.100 0.060 0.000 1.815 278 Y CB -0.776 37.703 38.460 0.032 0.000 1.738 278 Y HN 0.939 nan 8.280 nan 0.000 0.662 279 H N -0.438 118.746 119.070 0.190 0.000 2.307 279 H HA 0.056 4.621 4.556 0.015 0.000 0.303 279 H C 0.173 175.592 175.328 0.152 0.000 1.073 279 H CA 1.420 57.555 56.048 0.146 0.000 1.338 279 H CB -0.327 29.501 29.762 0.110 0.000 1.389 279 H HN 0.091 nan 8.280 nan 0.000 0.503 280 V N 3.599 123.497 119.914 -0.025 0.000 2.153 280 V HA 0.017 4.145 4.120 0.014 0.000 0.250 280 V C 1.422 177.309 176.094 -0.345 0.000 1.334 280 V CA 0.093 62.194 62.300 -0.332 0.000 1.249 280 V CB -0.492 31.126 31.823 -0.342 0.000 1.371 280 V HN 0.407 nan 8.190 nan 0.000 0.498 281 L N 2.313 123.411 121.223 -0.209 0.000 2.079 281 L HA -0.164 4.184 4.340 0.014 0.000 0.210 281 L C 2.553 179.323 176.870 -0.167 0.000 1.081 281 L CA 1.553 56.285 54.840 -0.179 0.000 0.752 281 L CB -0.678 41.288 42.059 -0.156 0.000 0.896 281 L HN 0.816 nan 8.230 nan 0.000 0.433 282 H N -0.236 118.708 119.070 -0.211 0.000 2.556 282 H HA 0.062 4.626 4.556 0.014 0.000 0.268 282 H C 0.512 175.815 175.328 -0.042 0.000 0.996 282 H CA 0.364 56.369 56.048 -0.071 0.000 1.157 282 H CB -0.236 29.437 29.762 -0.147 0.000 1.355 282 H HN 0.365 nan 8.280 nan 0.000 0.597 283 K N 0.622 120.765 120.400 -0.429 0.000 3.012 283 K HA 0.164 4.492 4.320 0.014 0.000 0.207 283 K C 0.037 176.501 176.600 -0.228 0.000 1.130 283 K CA -0.204 55.896 56.287 -0.312 0.000 1.021 283 K CB 1.537 33.804 32.500 -0.389 0.000 0.736 283 K HN 0.093 nan 8.250 nan 0.000 0.448 284 E N 0.740 120.820 120.200 -0.201 0.000 3.029 284 E HA 0.372 4.731 4.350 0.014 0.000 0.249 284 E C 0.014 176.520 176.600 -0.157 0.000 1.089 284 E CA -0.765 55.528 56.400 -0.178 0.000 1.089 284 E CB 0.888 30.476 29.700 -0.187 0.000 1.428 284 E HN 0.105 nan 8.360 nan 0.000 0.555 285 L N 2.093 123.224 121.223 -0.154 0.000 2.514 285 L HA -0.042 4.306 4.340 0.014 0.000 0.280 285 L C -1.470 175.330 176.870 -0.117 0.000 1.223 285 L CA -0.870 53.894 54.840 -0.127 0.000 0.864 285 L CB -0.146 41.843 42.059 -0.117 0.000 1.118 285 L HN 0.342 nan 8.230 nan 0.000 0.494 286 P HA -0.217 nan 4.420 nan 0.000 0.217 286 P C 1.200 178.445 177.300 -0.091 0.000 1.148 286 P CA 1.135 64.170 63.100 -0.109 0.000 0.834 286 P CB 0.296 31.939 31.700 -0.095 0.000 0.783 287 E N -0.983 119.177 120.200 -0.067 0.000 2.106 287 E HA -0.118 4.240 4.350 0.014 0.000 0.192 287 E C 1.826 178.414 176.600 -0.020 0.000 0.984 287 E CA 0.884 57.263 56.400 -0.035 0.000 0.806 287 E CB -0.641 29.049 29.700 -0.018 0.000 0.750 287 E HN -0.028 nan 8.360 nan 0.000 0.458 288 V N -0.315 119.559 119.914 -0.068 0.000 2.273 288 V HA -0.205 3.923 4.120 0.014 0.000 0.242 288 V C 2.194 178.171 176.094 -0.194 0.000 1.035 288 V CA 2.058 64.258 62.300 -0.166 0.000 1.013 288 V CB -0.746 30.936 31.823 -0.234 0.000 0.652 288 V HN 0.315 nan 8.190 nan 0.000 0.452 289 T N 0.793 115.260 114.554 -0.143 0.000 2.699 289 T HA -0.204 4.154 4.350 0.014 0.000 0.268 289 T C 1.805 176.503 174.700 -0.003 0.000 1.036 289 T CA 1.839 63.898 62.100 -0.068 0.000 1.147 289 T CB -0.396 68.395 68.868 -0.129 0.000 0.862 289 T HN 0.406 nan 8.240 nan 0.000 0.446 290 N N 0.741 119.404 118.700 -0.062 0.000 2.142 290 N HA -0.043 4.705 4.740 0.014 0.000 0.186 290 N C 2.137 177.711 175.510 0.108 0.000 1.023 290 N CA 1.148 54.183 53.050 -0.026 0.000 0.852 290 N CB -0.673 37.778 38.487 -0.060 0.000 0.998 290 N HN 0.335 nan 8.380 nan 0.000 0.424 291 S N 0.317 116.084 115.700 0.112 0.000 2.368 291 S HA -0.043 4.435 4.470 0.014 0.000 0.224 291 S C 2.059 176.820 174.600 0.268 0.000 1.029 291 S CA 0.787 59.120 58.200 0.221 0.000 0.988 291 S CB -0.329 63.054 63.200 0.306 0.000 0.838 291 S HN 0.046 nan 8.310 nan 0.000 0.462 292 V N 1.224 121.225 119.914 0.145 0.000 2.252 292 V HA -0.156 3.972 4.120 0.014 0.000 0.249 292 V C 2.207 178.401 176.094 0.166 0.000 1.056 292 V CA 2.223 64.592 62.300 0.114 0.000 1.022 292 V CB -0.986 30.823 31.823 -0.024 0.000 0.641 292 V HN 0.497 nan 8.190 nan 0.000 0.445 293 F N -0.083 119.871 119.950 0.007 0.000 2.134 293 F HA -0.147 4.388 4.527 0.014 0.000 0.299 293 F C 2.462 178.285 175.800 0.037 0.000 1.097 293 F CA 2.048 60.050 58.000 0.003 0.000 1.264 293 F CB -0.870 38.129 39.000 -0.003 0.000 1.001 293 F HN 0.295 nan 8.300 nan 0.000 0.479 294 H N -0.044 119.144 119.070 0.197 0.000 2.357 294 H HA -0.084 4.480 4.556 0.014 0.000 0.301 294 H C 2.071 177.461 175.328 0.103 0.000 1.082 294 H CA 1.902 58.024 56.048 0.123 0.000 1.342 294 H CB -0.019 29.805 29.762 0.103 0.000 1.389 294 H HN 0.002 nan 8.280 nan 0.000 0.511 295 E N 0.345 120.600 120.200 0.091 0.000 2.110 295 E HA -0.116 4.242 4.350 0.014 0.000 0.193 295 E C 2.488 179.100 176.600 0.019 0.000 0.988 295 E CA 1.034 57.463 56.400 0.049 0.000 0.804 295 E CB -0.091 29.700 29.700 0.151 0.000 0.745 295 E HN 0.621 nan 8.360 nan 0.000 0.458 296 I N 1.202 121.764 120.570 -0.012 0.000 2.286 296 I HA -0.159 4.020 4.170 0.014 0.000 0.245 296 I C 1.605 177.710 176.117 -0.020 0.000 1.104 296 I CA 0.185 61.464 61.300 -0.036 0.000 1.397 296 I CB -0.270 37.638 38.000 -0.153 0.000 1.072 296 I HN 0.040 nan 8.210 nan 0.000 0.417 300 V N 1.803 121.765 119.914 0.079 0.000 2.379 300 V HA -0.243 3.886 4.120 0.014 0.000 0.245 300 V C 2.404 178.345 176.094 -0.256 0.000 1.044 300 V CA 2.716 64.897 62.300 -0.199 0.000 1.036 300 V CB -0.967 30.717 31.823 -0.232 0.000 0.664 300 V HN 0.371 nan 8.190 nan 0.000 0.453 301 S N 0.139 115.742 115.700 -0.162 0.000 2.368 301 S HA -0.324 4.154 4.470 0.014 0.000 0.225 301 S C 1.899 176.420 174.600 -0.132 0.000 1.030 301 S CA 1.794 59.916 58.200 -0.129 0.000 0.999 301 S CB -0.547 62.599 63.200 -0.090 0.000 0.844 301 S HN 0.682 nan 8.310 nan 0.000 0.459 302 Q N 0.579 120.281 119.800 -0.163 0.000 2.226 302 Q HA 0.082 4.430 4.340 0.014 0.000 0.204 302 Q C 1.985 177.870 176.000 -0.191 0.000 0.975 302 Q CA 1.091 56.792 55.803 -0.170 0.000 0.866 302 Q CB -0.116 28.503 28.738 -0.198 0.000 0.915 302 Q HN 0.576 nan 8.270 nan 0.000 0.440 303 R N 0.243 120.597 120.500 -0.242 0.000 2.393 303 R HA 0.086 4.435 4.340 0.014 0.000 0.244 303 R C 0.039 176.364 176.300 0.042 0.000 0.920 303 R CA 0.315 56.327 56.100 -0.146 0.000 1.076 303 R CB 0.764 30.908 30.300 -0.259 0.000 1.119 303 R HN 0.171 nan 8.270 nan 0.000 0.524 304 T N -2.774 111.766 114.554 -0.023 0.000 2.907 304 T HA 0.893 5.251 4.350 0.014 0.000 0.290 304 T C -0.370 174.328 174.700 -0.003 0.000 1.066 304 T CA -0.826 61.292 62.100 0.030 0.000 1.012 304 T CB 2.467 71.315 68.868 -0.033 0.000 1.184 304 T HN 0.047 nan 8.240 nan 0.000 0.522 305 A N 0.000 122.828 122.820 0.013 0.000 2.254 305 A HA 0.000 4.328 4.320 0.014 0.000 0.244 305 A CA 0.000 52.038 52.037 0.002 0.000 0.836 305 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486