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 3bfd_1_C DATA FIRST_RESID 25 DATA SEQUENCE DVQQVQKKLA ALEKQSGGRL GVALINTADN SQVXLYRADE RFAMcSTSKV DATA SEQUENCE MTAAAVLKQS ETHDGILQQK MTIKKADLTN WNPVTEKYVG NTMTLAELSA DATA SEQUENCE ATLQYSDNTA MNKLLAHLGG PGNVTAFARS IGDTTFRLDR KEPELNTAIP DATA SEQUENCE GDERDTTSPL AMAKSLRKLT LGDALAGPQR AQLVDWLKGN TTGGQSIRAG DATA SEQUENCE LPAHWVVGDK TGAcXDYGTT NDIAVIWPXE DRAPLVLVTY FTQPQQDAKW DATA SEQUENCE RKDVLAAAAK IVTEGK 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.308 176.300 0.014 0.000 2.045 25 D CA 0.000 54.007 54.000 0.012 0.000 0.868 25 D CB 0.000 40.807 40.800 0.011 0.000 0.688 26 V N 0.272 120.194 119.914 0.015 0.000 2.515 26 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 26 V C 2.399 178.509 176.094 0.026 0.000 1.058 26 V CA 1.967 64.278 62.300 0.019 0.000 1.064 26 V CB -0.717 31.116 31.823 0.017 0.000 0.675 26 V HN 0.503 nan 8.190 nan 0.000 0.461 27 Q N -0.461 119.353 119.800 0.023 0.000 2.172 27 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 27 Q C 2.362 178.379 176.000 0.029 0.000 0.964 27 Q CA 1.256 57.076 55.803 0.028 0.000 0.855 27 Q CB -0.064 28.687 28.738 0.022 0.000 0.918 27 Q HN 0.707 nan 8.270 nan 0.000 0.444 28 Q N -0.266 119.547 119.800 0.021 0.000 2.172 28 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 28 Q C 2.200 178.208 176.000 0.014 0.000 0.964 28 Q CA 0.961 56.774 55.803 0.016 0.000 0.855 28 Q CB 0.127 28.871 28.738 0.010 0.000 0.918 28 Q HN 0.161 nan 8.270 nan 0.000 0.444 29 V N 1.237 121.160 119.914 0.015 0.000 2.287 29 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 29 V C 2.324 178.429 176.094 0.018 0.000 1.053 29 V CA 1.668 63.973 62.300 0.008 0.000 1.027 29 V CB -0.513 31.318 31.823 0.013 0.000 0.646 29 V HN 0.369 nan 8.190 nan 0.000 0.447 30 Q N -0.072 119.760 119.800 0.053 0.000 2.061 30 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 30 Q C 2.355 178.412 176.000 0.094 0.000 0.984 30 Q CA 1.357 57.226 55.803 0.110 0.000 0.846 30 Q CB -0.445 28.363 28.738 0.117 0.000 0.902 30 Q HN 0.538 nan 8.270 nan 0.000 0.421 31 K N 1.066 121.500 120.400 0.058 0.000 2.032 31 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 31 K C 2.003 178.611 176.600 0.014 0.000 1.048 31 K CA 1.099 57.413 56.287 0.045 0.000 0.927 31 K CB -0.269 32.249 32.500 0.030 0.000 0.712 31 K HN 0.239 nan 8.250 nan 0.000 0.441 32 K N 0.757 121.151 120.400 -0.011 0.000 2.097 32 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 32 K C 2.331 178.876 176.600 -0.092 0.000 1.049 32 K CA 0.862 57.124 56.287 -0.041 0.000 0.933 32 K CB -0.157 32.318 32.500 -0.042 0.000 0.717 32 K HN 0.058 nan 8.250 nan 0.000 0.442 33 L N 0.377 121.517 121.223 -0.139 0.000 2.027 33 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 33 L C 2.623 179.259 176.870 -0.390 0.000 1.074 33 L CA 1.049 55.684 54.840 -0.342 0.000 0.745 33 L CB -0.602 41.151 42.059 -0.511 0.000 0.898 33 L HN 0.185 nan 8.230 nan 0.000 0.433 34 A N 0.138 122.873 122.820 -0.141 0.000 1.908 34 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 34 A C 2.508 180.112 177.584 0.032 0.000 1.181 34 A CA 1.831 53.917 52.037 0.082 0.000 0.627 34 A CB -0.688 18.443 19.000 0.218 0.000 0.818 34 A HN 0.414 nan 8.150 nan 0.000 0.445 35 A N -0.641 122.178 122.820 -0.002 0.000 1.930 35 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 35 A C 2.121 179.692 177.584 -0.021 0.000 1.175 35 A CA 1.657 53.693 52.037 -0.001 0.000 0.627 35 A CB -0.551 18.445 19.000 -0.007 0.000 0.815 35 A HN 0.723 nan 8.150 nan 0.000 0.443 36 L N 0.136 121.318 121.223 -0.068 0.000 2.056 36 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 36 L C 2.236 179.073 176.870 -0.055 0.000 1.078 36 L CA 2.684 57.471 54.840 -0.088 0.000 0.749 36 L CB -0.612 41.359 42.059 -0.147 0.000 0.901 36 L HN 0.597 nan 8.230 nan 0.000 0.433 37 E N -0.356 119.822 120.200 -0.037 0.000 2.077 37 E HA -0.314 4.036 4.350 -0.000 0.000 0.193 37 E C 2.261 178.942 176.600 0.135 0.000 0.989 37 E CA 1.471 57.928 56.400 0.095 0.000 0.800 37 E CB -0.138 29.656 29.700 0.156 0.000 0.746 37 E HN 0.554 nan 8.360 nan 0.000 0.452 38 K N 0.258 120.715 120.400 0.096 0.000 2.057 38 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 38 K C 2.222 178.867 176.600 0.075 0.000 1.049 38 K CA 1.750 58.091 56.287 0.090 0.000 0.931 38 K CB 0.010 32.552 32.500 0.070 0.000 0.714 38 K HN 0.149 nan 8.250 nan 0.000 0.440 39 Q N 0.065 119.894 119.800 0.048 0.000 2.170 39 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 39 Q C 2.125 178.158 176.000 0.054 0.000 0.976 39 Q CA 1.757 57.582 55.803 0.036 0.000 0.858 39 Q CB 0.036 28.777 28.738 0.006 0.000 0.907 39 Q HN 0.474 nan 8.270 nan 0.000 0.433 40 S N -1.094 114.652 115.700 0.077 0.000 2.461 40 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 40 S C 1.625 176.368 174.600 0.237 0.000 1.005 40 S CA 0.632 58.914 58.200 0.137 0.000 0.942 40 S CB 0.071 63.330 63.200 0.099 0.000 0.776 40 S HN 0.528 nan 8.310 nan 0.000 0.514 41 G N 0.247 109.166 108.800 0.198 0.000 2.159 41 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.256 41 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.256 41 G C 0.374 175.375 174.900 0.168 0.000 0.977 41 G CA 0.174 45.370 45.100 0.159 0.000 0.652 41 G HN 1.148 nan 8.290 nan 0.000 0.531 42 G N -1.159 107.804 108.800 0.272 0.000 3.209 42 G HA2 0.707 4.667 3.960 -0.000 0.000 0.236 42 G HA3 0.707 4.667 3.960 -0.000 0.000 0.236 42 G C -0.454 174.527 174.900 0.135 0.000 1.329 42 G CA -0.352 44.783 45.100 0.058 0.000 1.015 42 G HN 0.578 nan 8.290 nan 0.000 0.571 43 R N -0.375 120.115 120.500 -0.016 0.000 2.310 43 R HA 0.551 4.891 4.340 -0.000 0.000 0.324 43 R C -1.447 175.130 176.300 0.462 0.000 0.955 43 R CA -0.603 55.617 56.100 0.200 0.000 0.830 43 R CB 1.135 31.473 30.300 0.063 0.000 1.154 43 R HN 0.358 nan 8.270 nan 0.000 0.458 44 L N 3.500 125.078 121.223 0.592 0.000 2.309 44 L HA 0.720 5.060 4.340 -0.000 0.000 0.282 44 L C -0.607 176.593 176.870 0.550 0.000 1.036 44 L CA 0.024 55.209 54.840 0.576 0.000 0.806 44 L CB 1.975 44.228 42.059 0.325 0.000 1.220 44 L HN 0.726 nan 8.230 nan 0.000 0.429 45 G N 4.455 113.357 108.800 0.170 0.000 2.609 45 G HA2 0.634 4.594 3.960 -0.000 0.000 0.308 45 G HA3 0.634 4.594 3.960 -0.000 0.000 0.308 45 G C -1.865 172.975 174.900 -0.099 0.000 1.369 45 G CA -0.397 44.687 45.100 -0.027 0.000 0.958 45 G HN 0.558 nan 8.290 nan 0.000 0.499 46 V N 0.717 120.653 119.914 0.037 0.000 2.760 46 V HA 0.865 4.985 4.120 -0.000 0.000 0.309 46 V C -0.155 175.922 176.094 -0.028 0.000 1.077 46 V CA -0.791 61.486 62.300 -0.038 0.000 0.910 46 V CB 1.900 33.721 31.823 -0.003 0.000 1.008 46 V HN 1.268 nan 8.190 nan 0.000 0.424 47 A N 4.415 127.178 122.820 -0.094 0.000 2.446 47 A HA 0.820 5.140 4.320 -0.000 0.000 0.282 47 A C -1.533 176.001 177.584 -0.083 0.000 1.102 47 A CA -0.362 51.632 52.037 -0.072 0.000 0.737 47 A CB 1.225 20.170 19.000 -0.092 0.000 1.212 47 A HN 0.904 nan 8.150 nan 0.000 0.434 48 L N 3.678 124.868 121.223 -0.055 0.000 2.333 48 L HA 0.766 5.106 4.340 -0.000 0.000 0.280 48 L C -1.149 175.687 176.870 -0.057 0.000 1.004 48 L CA -0.323 54.481 54.840 -0.060 0.000 0.820 48 L CB 1.063 43.096 42.059 -0.043 0.000 1.247 48 L HN 0.584 nan 8.230 nan 0.000 0.416 49 I N 4.862 125.387 120.570 -0.075 0.000 2.362 49 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 49 I C -0.403 175.661 176.117 -0.089 0.000 0.994 49 I CA -0.573 60.683 61.300 -0.073 0.000 1.158 49 I CB 1.494 39.447 38.000 -0.077 0.000 1.315 49 I HN 0.573 nan 8.210 nan 0.000 0.451 50 N N 4.536 123.191 118.700 -0.074 0.000 2.462 50 N HA 0.074 4.814 4.740 -0.000 0.000 0.242 50 N C 1.068 176.529 175.510 -0.082 0.000 1.010 50 N CA -0.192 52.807 53.050 -0.084 0.000 0.939 50 N CB 1.207 39.657 38.487 -0.062 0.000 1.127 50 N HN 0.707 nan 8.380 nan 0.000 0.509 51 T N 0.405 114.896 114.554 -0.104 0.000 3.098 51 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 51 T C 1.600 176.260 174.700 -0.066 0.000 1.145 51 T CA 0.812 62.861 62.100 -0.086 0.000 1.092 51 T CB -0.014 68.792 68.868 -0.103 0.000 0.908 51 T HN 0.363 nan 8.240 nan 0.000 0.526 52 A N 2.791 125.571 122.820 -0.068 0.000 1.898 52 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 52 A C 1.996 179.557 177.584 -0.038 0.000 1.181 52 A CA 1.515 53.521 52.037 -0.051 0.000 0.620 52 A CB -0.261 18.706 19.000 -0.054 0.000 0.819 52 A HN 0.741 nan 8.150 nan 0.000 0.442 53 D N -3.589 116.789 120.400 -0.037 0.000 2.562 53 D HA 0.069 4.709 4.640 -0.000 0.000 0.246 53 D C 0.056 176.340 176.300 -0.028 0.000 1.347 53 D CA 0.134 54.117 54.000 -0.028 0.000 0.800 53 D CB -1.648 39.138 40.800 -0.023 0.000 1.111 53 D HN 0.479 nan 8.370 nan 0.000 0.508 54 N N 0.199 118.878 118.700 -0.035 0.000 2.753 54 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 54 N C -0.377 175.115 175.510 -0.029 0.000 1.097 54 N CA 0.760 53.789 53.050 -0.034 0.000 0.786 54 N CB -1.007 37.464 38.487 -0.027 0.000 1.137 54 N HN 0.504 nan 8.380 nan 0.000 0.566 55 S N 0.053 115.736 115.700 -0.029 0.000 2.593 55 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 55 S C -0.056 174.529 174.600 -0.025 0.000 1.334 55 S CA -0.233 57.954 58.200 -0.022 0.000 1.015 55 S CB 1.755 64.944 63.200 -0.018 0.000 0.912 55 S HN 0.230 nan 8.310 nan 0.000 0.541 56 Q N 0.250 120.040 119.800 -0.017 0.000 2.421 56 Q HA 0.718 5.058 4.340 -0.000 0.000 0.280 56 Q C -1.249 174.749 176.000 -0.004 0.000 1.085 56 Q CA -1.019 54.774 55.803 -0.017 0.000 0.807 56 Q CB 2.235 30.964 28.738 -0.016 0.000 1.405 56 Q HN 0.546 nan 8.270 nan 0.000 0.419 60 Y N 2.390 122.701 120.300 0.018 0.000 2.301 60 Y HA 0.417 4.967 4.550 -0.000 0.000 0.325 60 Y C 0.317 176.268 175.900 0.085 0.000 1.103 60 Y CA -0.570 57.557 58.100 0.045 0.000 1.182 60 Y CB 1.278 39.762 38.460 0.039 0.000 1.139 60 Y HN 0.617 nan 8.280 nan 0.000 0.443 61 R N 2.756 123.176 120.500 -0.134 0.000 3.627 61 R HA -0.282 4.058 4.340 -0.000 0.000 0.281 61 R C 1.031 177.435 176.300 0.174 0.000 1.140 61 R CA 0.732 56.856 56.100 0.040 0.000 0.761 61 R CB -1.483 28.936 30.300 0.199 0.000 1.181 61 R HN 0.688 nan 8.270 nan 0.000 0.472 62 A N 0.240 123.118 122.820 0.097 0.000 2.125 62 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 62 A C 1.363 179.009 177.584 0.102 0.000 1.156 62 A CA 1.459 53.548 52.037 0.087 0.000 0.671 62 A CB 0.047 19.071 19.000 0.041 0.000 0.794 62 A HN 0.339 nan 8.150 nan 0.000 0.459 63 D N -0.455 120.003 120.400 0.098 0.000 2.398 63 D HA 0.100 4.740 4.640 -0.000 0.000 0.210 63 D C -0.032 176.331 176.300 0.105 0.000 1.094 63 D CA 0.022 54.074 54.000 0.086 0.000 0.839 63 D CB 0.303 41.128 40.800 0.042 0.000 0.963 63 D HN 0.580 nan 8.370 nan 0.000 0.506 64 E N 1.037 121.335 120.200 0.164 0.000 2.313 64 E HA 0.291 4.641 4.350 -0.000 0.000 0.272 64 E C 0.212 176.920 176.600 0.179 0.000 1.038 64 E CA -0.381 56.080 56.400 0.102 0.000 0.863 64 E CB 1.661 31.382 29.700 0.035 0.000 1.060 64 E HN -0.127 nan 8.360 nan 0.000 0.402 65 R N 1.650 122.152 120.500 0.002 0.000 2.441 65 R HA 0.381 4.721 4.340 -0.000 0.000 0.284 65 R C -0.820 175.409 176.300 -0.119 0.000 1.070 65 R CA -0.025 56.102 56.100 0.044 0.000 1.047 65 R CB 0.512 30.793 30.300 -0.032 0.000 1.016 65 R HN 0.320 nan 8.270 nan 0.000 0.477 66 F N -0.017 119.919 119.950 -0.023 0.000 2.588 66 F HA 0.401 4.928 4.527 -0.000 0.000 0.310 66 F C 0.081 175.742 175.800 -0.233 0.000 1.082 66 F CA -1.053 56.876 58.000 -0.119 0.000 0.929 66 F CB 1.633 40.562 39.000 -0.118 0.000 1.254 66 F HN 0.507 nan 8.300 nan 0.000 0.455 67 A N 3.294 126.076 122.820 -0.064 0.000 2.488 67 A HA 0.305 4.625 4.320 -0.000 0.000 0.249 67 A C 0.845 178.275 177.584 -0.256 0.000 1.083 67 A CA -0.142 51.815 52.037 -0.134 0.000 0.768 67 A CB 0.176 19.116 19.000 -0.101 0.000 1.017 67 A HN 0.961 nan 8.150 nan 0.000 0.496 68 M N 1.342 120.799 119.600 -0.238 0.000 2.419 68 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 68 M C 1.052 177.249 176.300 -0.171 0.000 1.082 68 M CA 0.543 55.686 55.300 -0.263 0.000 1.119 68 M CB -0.893 31.653 32.600 -0.091 0.000 1.398 68 M HN 0.885 nan 8.290 nan 0.000 0.453 69 c N -0.905 117.622 118.600 -0.122 0.000 0.168 69 c HA -0.264 4.306 4.570 -0.000 0.000 0.017 69 c C 2.099 176.163 174.090 -0.044 0.000 0.171 69 c CA 0.576 56.855 56.329 -0.083 0.000 0.499 69 c CB -1.776 40.662 42.510 -0.120 0.000 3.212 69 c HN 0.547 nan 8.230 nan 0.000 1.118 70 S N 0.948 116.619 115.700 -0.048 0.000 2.547 70 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 70 S C 1.621 176.240 174.600 0.032 0.000 0.980 70 S CA 1.554 59.750 58.200 -0.007 0.000 0.941 70 S CB -0.458 62.724 63.200 -0.029 0.000 0.763 70 S HN 0.980 nan 8.310 nan 0.000 0.532 71 T N 0.223 114.805 114.554 0.047 0.000 3.051 71 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 71 T C 1.787 176.587 174.700 0.167 0.000 1.127 71 T CA 1.095 63.265 62.100 0.117 0.000 1.107 71 T CB -0.475 68.515 68.868 0.204 0.000 0.898 71 T HN 0.453 nan 8.240 nan 0.000 0.517 72 S N 1.165 116.959 115.700 0.156 0.000 2.515 72 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 72 S C 1.801 176.533 174.600 0.219 0.000 0.987 72 S CA 0.122 58.476 58.200 0.256 0.000 0.936 72 S CB -0.390 62.911 63.200 0.168 0.000 0.766 72 S HN 0.566 nan 8.310 nan 0.000 0.528 73 K N 0.866 121.346 120.400 0.132 0.000 2.283 73 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 73 K C 1.783 178.435 176.600 0.087 0.000 1.048 73 K CA 0.936 57.278 56.287 0.091 0.000 0.948 73 K CB -0.307 32.224 32.500 0.051 0.000 0.742 73 K HN 0.266 nan 8.250 nan 0.000 0.458 74 V N 1.010 120.992 119.914 0.113 0.000 2.307 74 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 74 V C 2.211 178.370 176.094 0.108 0.000 1.045 74 V CA 1.592 63.959 62.300 0.111 0.000 1.024 74 V CB -0.288 31.606 31.823 0.119 0.000 0.651 74 V HN 0.327 nan 8.190 nan 0.000 0.449 75 M N 0.215 119.880 119.600 0.108 0.000 2.213 75 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 75 M C 2.025 178.364 176.300 0.065 0.000 1.062 75 M CA 2.011 57.337 55.300 0.044 0.000 1.105 75 M CB -0.789 31.646 32.600 -0.275 0.000 1.385 75 M HN 0.367 nan 8.290 nan 0.000 0.417 76 T N 0.246 114.853 114.554 0.089 0.000 2.737 76 T HA -0.018 4.332 4.350 -0.000 0.000 0.265 76 T C 1.806 176.496 174.700 -0.017 0.000 1.038 76 T CA 1.535 63.665 62.100 0.051 0.000 1.144 76 T CB -0.635 68.281 68.868 0.081 0.000 0.866 76 T HN 0.532 nan 8.240 nan 0.000 0.434 77 A N 1.311 124.134 122.820 0.005 0.000 1.969 77 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 77 A C 2.583 180.179 177.584 0.020 0.000 1.169 77 A CA 1.599 53.640 52.037 0.007 0.000 0.635 77 A CB -0.922 18.087 19.000 0.016 0.000 0.810 77 A HN 0.492 nan 8.150 nan 0.000 0.445 78 A N -0.188 122.629 122.820 -0.005 0.000 1.969 78 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 78 A C 2.412 179.695 177.584 -0.501 0.000 1.169 78 A CA 1.723 53.721 52.037 -0.064 0.000 0.635 78 A CB -0.777 18.301 19.000 0.130 0.000 0.810 78 A HN 0.948 nan 8.150 nan 0.000 0.445 79 A N -0.451 121.932 122.820 -0.727 0.000 1.930 79 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 79 A C 2.183 179.482 177.584 -0.475 0.000 1.175 79 A CA 1.726 53.117 52.037 -1.077 0.000 0.627 79 A CB -0.778 17.868 19.000 -0.591 0.000 0.815 79 A HN 0.368 nan 8.150 nan 0.000 0.443 80 V N 0.066 119.848 119.914 -0.221 0.000 2.358 80 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 80 V C 2.527 178.587 176.094 -0.057 0.000 1.047 80 V CA 1.747 64.002 62.300 -0.074 0.000 1.035 80 V CB -0.795 31.019 31.823 -0.015 0.000 0.658 80 V HN 0.553 nan 8.190 nan 0.000 0.452 81 L N 0.116 121.315 121.223 -0.040 0.000 2.083 81 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 81 L C 2.639 179.491 176.870 -0.029 0.000 1.083 81 L CA 1.765 56.606 54.840 0.003 0.000 0.752 81 L CB -0.589 41.494 42.059 0.040 0.000 0.899 81 L HN 0.322 nan 8.230 nan 0.000 0.433 82 K N 0.556 120.891 120.400 -0.107 0.000 2.032 82 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 82 K C 2.027 178.633 176.600 0.010 0.000 1.048 82 K CA 1.675 57.938 56.287 -0.040 0.000 0.927 82 K CB -0.279 32.160 32.500 -0.103 0.000 0.712 82 K HN 0.312 nan 8.250 nan 0.000 0.441 83 Q N 0.065 119.850 119.800 -0.025 0.000 2.096 83 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 83 Q C 1.997 178.069 176.000 0.120 0.000 0.982 83 Q CA 1.935 57.756 55.803 0.030 0.000 0.850 83 Q CB -0.319 28.363 28.738 -0.092 0.000 0.901 83 Q HN 0.593 nan 8.270 nan 0.000 0.422 84 S N 0.395 116.134 115.700 0.065 0.000 2.500 84 S HA -0.158 4.312 4.470 -0.000 0.000 0.239 84 S C 1.436 176.082 174.600 0.076 0.000 0.989 84 S CA 0.961 59.207 58.200 0.077 0.000 0.951 84 S CB -0.116 63.107 63.200 0.039 0.000 0.759 84 S HN 0.334 nan 8.310 nan 0.000 0.523 85 E N 0.787 121.032 120.200 0.075 0.000 2.274 85 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 85 E C 2.024 178.660 176.600 0.060 0.000 0.996 85 E CA 1.483 57.918 56.400 0.058 0.000 0.840 85 E CB -0.003 29.732 29.700 0.058 0.000 0.772 85 E HN 0.961 nan 8.360 nan 0.000 0.491 86 T N -3.139 111.475 114.554 0.100 0.000 3.019 86 T HA 0.031 4.381 4.350 -0.000 0.000 0.247 86 T C 0.528 175.211 174.700 -0.027 0.000 0.992 86 T CA -0.248 61.872 62.100 0.034 0.000 1.036 86 T CB -0.143 68.738 68.868 0.022 0.000 1.063 86 T HN -0.031 nan 8.240 nan 0.000 0.476 87 H N 2.775 121.858 119.070 0.021 0.000 2.908 87 H HA 0.559 5.115 4.556 -0.000 0.000 0.269 87 H C -0.656 174.682 175.328 0.018 0.000 1.303 87 H CA -1.075 54.987 56.048 0.024 0.000 1.341 87 H CB -0.068 29.717 29.762 0.037 0.000 1.519 87 H HN 0.285 nan 8.280 nan 0.000 0.505 88 D N 1.715 122.160 120.400 0.074 0.000 2.487 88 D HA 0.145 4.785 4.640 -0.000 0.000 0.243 88 D C 1.359 177.692 176.300 0.055 0.000 1.154 88 D CA 1.634 55.663 54.000 0.049 0.000 0.876 88 D CB 0.332 41.143 40.800 0.019 0.000 1.161 88 D HN 0.820 nan 8.370 nan 0.000 0.478 89 G N 3.583 112.409 108.800 0.043 0.000 2.184 89 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 89 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 89 G C 1.190 176.111 174.900 0.035 0.000 0.975 89 G CA 0.364 45.484 45.100 0.033 0.000 0.642 89 G HN 0.631 nan 8.290 nan 0.000 0.536 90 I N 0.231 120.834 120.570 0.055 0.000 2.423 90 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 90 I C 2.509 178.612 176.117 -0.023 0.000 1.151 90 I CA 1.421 62.740 61.300 0.033 0.000 1.421 90 I CB -0.031 38.004 38.000 0.058 0.000 1.079 90 I HN 0.382 nan 8.210 nan 0.000 0.431 91 L N -0.071 121.151 121.223 -0.002 0.000 2.362 91 L HA -0.171 4.169 4.340 -0.000 0.000 0.219 91 L C 1.871 178.736 176.870 -0.009 0.000 1.134 91 L CA 0.620 55.460 54.840 -0.000 0.000 0.807 91 L CB -0.320 41.766 42.059 0.047 0.000 0.927 91 L HN 0.271 nan 8.230 nan 0.000 0.447 92 Q N -0.757 119.039 119.800 -0.007 0.000 2.319 92 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 92 Q C 0.506 176.492 176.000 -0.022 0.000 0.896 92 Q CA 0.059 55.857 55.803 -0.008 0.000 0.942 92 Q CB 0.176 28.917 28.738 0.005 0.000 1.083 92 Q HN 0.358 nan 8.270 nan 0.000 0.510 93 Q N 1.049 120.825 119.800 -0.040 0.000 2.361 93 Q HA 0.037 4.377 4.340 -0.000 0.000 0.276 93 Q C -0.716 175.246 176.000 -0.063 0.000 1.022 93 Q CA 0.482 56.258 55.803 -0.045 0.000 0.898 93 Q CB 0.597 29.297 28.738 -0.063 0.000 1.246 93 Q HN -0.030 nan 8.270 nan 0.000 0.410 94 K N 3.317 123.694 120.400 -0.038 0.000 2.123 94 K HA 0.548 4.868 4.320 -0.000 0.000 0.248 94 K C -0.659 175.921 176.600 -0.033 0.000 0.969 94 K CA -0.505 55.759 56.287 -0.039 0.000 0.882 94 K CB 1.419 33.909 32.500 -0.017 0.000 1.080 94 K HN 0.598 nan 8.250 nan 0.000 0.441 95 M N 1.115 120.692 119.600 -0.037 0.000 2.326 95 M HA 0.211 4.691 4.480 -0.000 0.000 0.292 95 M C -0.927 175.366 176.300 -0.013 0.000 1.081 95 M CA -0.687 54.599 55.300 -0.022 0.000 0.919 95 M CB 2.540 35.121 32.600 -0.032 0.000 1.634 95 M HN 0.529 nan 8.290 nan 0.000 0.451 96 T N 3.886 118.441 114.554 0.002 0.000 2.884 96 T HA 0.406 4.756 4.350 -0.000 0.000 0.298 96 T C -0.092 174.614 174.700 0.010 0.000 0.998 96 T CA -0.209 61.897 62.100 0.010 0.000 1.124 96 T CB 0.432 69.308 68.868 0.013 0.000 0.931 96 T HN 0.302 nan 8.240 nan 0.000 0.531 97 I N 4.472 125.055 120.570 0.021 0.000 2.330 97 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 97 I C 0.421 176.550 176.117 0.021 0.000 1.001 97 I CA -0.861 60.451 61.300 0.021 0.000 1.193 97 I CB 0.906 38.931 38.000 0.041 0.000 1.345 97 I HN 0.679 nan 8.210 nan 0.000 0.461 98 K N 4.862 125.269 120.400 0.013 0.000 2.208 98 K HA 0.491 4.811 4.320 -0.000 0.000 0.247 98 K C 0.578 177.182 176.600 0.007 0.000 0.953 98 K CA -0.888 55.404 56.287 0.010 0.000 0.837 98 K CB 2.346 34.851 32.500 0.009 0.000 1.131 98 K HN 0.327 nan 8.250 nan 0.000 0.431 99 K N 1.093 121.496 120.400 0.004 0.000 2.113 99 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 99 K C 1.723 178.325 176.600 0.004 0.000 1.047 99 K CA 1.954 58.242 56.287 0.001 0.000 0.928 99 K CB -0.400 32.099 32.500 -0.002 0.000 0.716 99 K HN 0.752 nan 8.250 nan 0.000 0.446 100 A N 0.865 123.689 122.820 0.006 0.000 2.121 100 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 100 A C 1.300 178.891 177.584 0.011 0.000 1.154 100 A CA 1.584 53.626 52.037 0.008 0.000 0.679 100 A CB -0.192 18.813 19.000 0.008 0.000 0.795 100 A HN 0.353 nan 8.150 nan 0.000 0.458 101 D N -0.136 120.270 120.400 0.010 0.000 2.249 101 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 101 D C 0.727 177.034 176.300 0.012 0.000 0.962 101 D CA 0.161 54.168 54.000 0.011 0.000 0.860 101 D CB -0.202 40.603 40.800 0.008 0.000 0.955 101 D HN 0.397 nan 8.370 nan 0.000 0.505 102 L N 1.465 122.693 121.223 0.009 0.000 2.543 102 L HA -0.016 4.324 4.340 -0.000 0.000 0.285 102 L C 1.579 178.464 176.870 0.024 0.000 1.236 102 L CA 0.264 55.108 54.840 0.008 0.000 0.871 102 L CB 0.277 42.335 42.059 -0.001 0.000 1.121 102 L HN 0.102 nan 8.230 nan 0.000 0.501 103 T N -1.753 112.823 114.554 0.038 0.000 2.766 103 T HA 0.167 4.517 4.350 -0.000 0.000 0.245 103 T C 0.964 175.720 174.700 0.092 0.000 1.045 103 T CA -0.181 61.958 62.100 0.065 0.000 1.038 103 T CB 0.295 69.212 68.868 0.081 0.000 2.089 103 T HN 0.644 nan 8.240 nan 0.000 0.546 104 N N -0.603 118.180 118.700 0.139 0.000 2.353 104 N HA 0.012 4.752 4.740 -0.000 0.000 0.185 104 N C -0.053 175.659 175.510 0.336 0.000 1.098 104 N CA -0.126 53.037 53.050 0.188 0.000 0.872 104 N CB 0.363 38.950 38.487 0.167 0.000 0.970 104 N HN 0.768 nan 8.380 nan 0.000 0.467 105 W N 1.433 122.758 121.300 0.042 0.000 2.740 105 W HA 0.351 5.011 4.660 -0.000 0.000 0.316 105 W C -1.599 174.941 176.519 0.035 0.000 1.020 105 W CA -0.500 56.873 57.345 0.046 0.000 1.278 105 W CB 0.822 30.317 29.460 0.058 0.000 1.224 105 W HN -0.132 nan 8.180 nan 0.000 0.393 106 N N 7.203 125.655 118.700 -0.412 0.000 2.644 106 N HA 0.105 4.845 4.740 -0.000 0.000 0.313 106 N C -1.722 173.489 175.510 -0.497 0.000 1.863 106 N CA -0.959 51.881 53.050 -0.350 0.000 0.918 106 N CB 0.883 39.272 38.487 -0.163 0.000 1.320 106 N HN 0.255 nan 8.380 nan 0.000 0.490 107 P HA -0.153 nan 4.420 nan 0.000 0.216 107 P C 1.288 178.357 177.300 -0.385 0.000 1.154 107 P CA 1.151 63.861 63.100 -0.649 0.000 0.865 107 P CB 0.666 31.986 31.700 -0.633 0.000 0.789 108 V N -0.050 119.680 119.914 -0.306 0.000 2.581 108 V HA -0.087 4.033 4.120 -0.000 0.000 0.240 108 V C 2.904 178.979 176.094 -0.033 0.000 1.054 108 V CA 2.098 64.284 62.300 -0.191 0.000 1.076 108 V CB -1.715 29.979 31.823 -0.215 0.000 0.748 108 V HN 0.209 nan 8.190 nan 0.000 0.474 109 T N 0.476 114.985 114.554 -0.076 0.000 2.833 109 T HA -0.261 4.089 4.350 -0.000 0.000 0.269 109 T C 1.636 176.349 174.700 0.023 0.000 1.054 109 T CA 1.760 63.855 62.100 -0.009 0.000 1.135 109 T CB -0.514 68.324 68.868 -0.051 0.000 0.869 109 T HN 0.779 nan 8.240 nan 0.000 0.466 110 E N 1.707 121.876 120.200 -0.052 0.000 2.265 110 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 110 E C 1.972 178.543 176.600 -0.048 0.000 0.996 110 E CA 0.861 57.227 56.400 -0.057 0.000 0.832 110 E CB -0.347 29.292 29.700 -0.102 0.000 0.756 110 E HN 0.510 nan 8.360 nan 0.000 0.491 111 K N -0.314 120.066 120.400 -0.034 0.000 2.366 111 K HA -0.045 4.275 4.320 -0.000 0.000 0.198 111 K C 0.383 176.829 176.600 -0.257 0.000 1.044 111 K CA 0.739 56.946 56.287 -0.134 0.000 0.973 111 K CB 0.088 32.495 32.500 -0.155 0.000 0.767 111 K HN 0.228 nan 8.250 nan 0.000 0.475 112 Y N 0.337 120.591 120.300 -0.078 0.000 2.658 112 Y HA 0.133 4.683 4.550 -0.000 0.000 0.276 112 Y C 0.131 176.002 175.900 -0.049 0.000 1.167 112 Y CA -0.705 57.359 58.100 -0.060 0.000 1.230 112 Y CB 0.392 38.816 38.460 -0.061 0.000 1.144 112 Y HN -0.298 nan 8.280 nan 0.000 0.529 113 V N 0.827 120.762 119.914 0.034 0.000 2.599 113 V HA 0.230 4.350 4.120 -0.000 0.000 0.300 113 V C 1.265 177.361 176.094 0.003 0.000 1.034 113 V CA 1.161 63.471 62.300 0.016 0.000 1.115 113 V CB 0.335 32.153 31.823 -0.009 0.000 0.934 113 V HN 0.731 nan 8.190 nan 0.000 0.485 114 G N 3.708 112.516 108.800 0.013 0.000 2.136 114 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 114 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 114 G C -0.083 174.826 174.900 0.014 0.000 0.989 114 G CA 0.636 45.740 45.100 0.006 0.000 0.682 114 G HN 0.832 nan 8.290 nan 0.000 0.522 115 N N -1.603 117.122 118.700 0.042 0.000 3.387 115 N HA 0.763 5.503 4.740 -0.000 0.000 0.322 115 N C -0.059 175.505 175.510 0.090 0.000 1.588 115 N CA -0.047 53.044 53.050 0.068 0.000 0.778 115 N CB 1.318 39.857 38.487 0.086 0.000 1.883 115 N HN 0.370 nan 8.380 nan 0.000 0.628 116 T N -1.372 113.248 114.554 0.109 0.000 2.916 116 T HA 0.680 5.030 4.350 -0.000 0.000 0.292 116 T C -0.778 173.936 174.700 0.023 0.000 1.064 116 T CA -0.738 61.395 62.100 0.055 0.000 1.011 116 T CB 1.381 70.264 68.868 0.026 0.000 1.152 116 T HN 0.330 nan 8.240 nan 0.000 0.510 117 M N 2.008 121.562 119.600 -0.076 0.000 2.446 117 M HA 0.412 4.892 4.480 -0.000 0.000 0.294 117 M C 0.110 176.331 176.300 -0.132 0.000 1.158 117 M CA -0.855 54.329 55.300 -0.194 0.000 0.899 117 M CB 2.882 35.290 32.600 -0.320 0.000 1.687 117 M HN 1.030 nan 8.290 nan 0.000 0.455 118 T N -0.935 113.546 114.554 -0.123 0.000 2.788 118 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 118 T C 1.088 175.719 174.700 -0.115 0.000 1.007 118 T CA -0.742 61.304 62.100 -0.090 0.000 1.005 118 T CB 0.759 69.597 68.868 -0.050 0.000 1.012 118 T HN 0.664 nan 8.240 nan 0.000 0.530 119 L N 0.807 121.958 121.223 -0.121 0.000 2.131 119 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 119 L C 3.137 179.956 176.870 -0.085 0.000 1.092 119 L CA 1.458 56.208 54.840 -0.151 0.000 0.759 119 L CB -0.983 40.941 42.059 -0.225 0.000 0.903 119 L HN 0.949 nan 8.230 nan 0.000 0.435 120 A N 0.095 122.916 122.820 0.002 0.000 1.898 120 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 120 A C 2.148 179.736 177.584 0.007 0.000 1.181 120 A CA 1.427 53.552 52.037 0.146 0.000 0.620 120 A CB -0.332 18.800 19.000 0.219 0.000 0.819 120 A HN 0.443 nan 8.150 nan 0.000 0.442 121 E N -0.102 120.061 120.200 -0.061 0.000 2.106 121 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 121 E C 1.903 178.369 176.600 -0.223 0.000 0.984 121 E CA 0.994 57.310 56.400 -0.140 0.000 0.806 121 E CB -0.275 29.306 29.700 -0.197 0.000 0.750 121 E HN 0.610 nan 8.360 nan 0.000 0.458 122 L N 0.692 121.785 121.223 -0.216 0.000 2.056 122 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 122 L C 2.517 179.226 176.870 -0.268 0.000 1.078 122 L CA 0.808 55.520 54.840 -0.213 0.000 0.749 122 L CB -0.239 41.719 42.059 -0.168 0.000 0.901 122 L HN 0.050 nan 8.230 nan 0.000 0.433 123 S N 0.017 115.495 115.700 -0.370 0.000 2.356 123 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 123 S C 2.214 176.294 174.600 -0.867 0.000 1.032 123 S CA 1.232 59.067 58.200 -0.609 0.000 1.005 123 S CB -0.340 62.363 63.200 -0.828 0.000 0.867 123 S HN 0.492 nan 8.310 nan 0.000 0.449 124 A N 1.661 123.897 122.820 -0.974 0.000 1.908 124 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 124 A C 2.364 179.762 177.584 -0.309 0.000 1.181 124 A CA 1.810 53.355 52.037 -0.819 0.000 0.627 124 A CB -1.138 17.644 19.000 -0.363 0.000 0.818 124 A HN 0.521 nan 8.150 nan 0.000 0.445 125 A N -1.725 120.977 122.820 -0.197 0.000 1.902 125 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 125 A C 2.375 179.963 177.584 0.006 0.000 1.181 125 A CA 2.380 54.396 52.037 -0.035 0.000 0.623 125 A CB -1.141 17.790 19.000 -0.115 0.000 0.818 125 A HN 0.454 nan 8.150 nan 0.000 0.443 126 T N -1.037 113.463 114.554 -0.089 0.000 2.985 126 T HA 0.115 4.465 4.350 -0.000 0.000 0.266 126 T C 1.681 176.360 174.700 -0.035 0.000 1.076 126 T CA 1.010 63.090 62.100 -0.033 0.000 1.135 126 T CB -0.320 68.515 68.868 -0.055 0.000 0.890 126 T HN 0.347 nan 8.240 nan 0.000 0.480 127 L N 0.013 121.160 121.223 -0.127 0.000 2.127 127 L HA 0.116 4.456 4.340 -0.000 0.000 0.203 127 L C 2.678 179.510 176.870 -0.064 0.000 1.080 127 L CA 0.986 55.770 54.840 -0.095 0.000 0.768 127 L CB -0.236 41.728 42.059 -0.158 0.000 0.924 127 L HN 0.246 nan 8.230 nan 0.000 0.444 128 Q N -1.606 118.140 119.800 -0.091 0.000 2.376 128 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 128 Q C 0.652 176.418 176.000 -0.390 0.000 0.921 128 Q CA 0.806 56.489 55.803 -0.200 0.000 0.911 128 Q CB 0.494 29.108 28.738 -0.206 0.000 1.032 128 Q HN 0.488 nan 8.270 nan 0.000 0.510 129 Y N -1.362 118.966 120.300 0.046 0.000 2.563 129 Y HA 0.242 4.792 4.550 -0.000 0.000 0.250 129 Y C 0.651 176.695 175.900 0.239 0.000 1.126 129 Y CA -0.266 57.913 58.100 0.131 0.000 1.231 129 Y CB 1.254 39.763 38.460 0.081 0.000 1.288 129 Y HN -0.153 nan 8.280 nan 0.000 0.537 130 S N 1.481 117.324 115.700 0.239 0.000 3.587 130 S HA -0.231 4.239 4.470 -0.000 0.000 0.337 130 S C -0.057 174.752 174.600 0.349 0.000 1.119 130 S CA 0.651 58.983 58.200 0.220 0.000 0.976 130 S CB -1.242 62.049 63.200 0.151 0.000 0.922 130 S HN 0.583 nan 8.310 nan 0.000 0.503 131 D N 0.869 121.423 120.400 0.257 0.000 2.472 131 D HA 0.058 4.698 4.640 -0.000 0.000 0.248 131 D C 1.261 177.647 176.300 0.144 0.000 1.174 131 D CA 0.038 54.131 54.000 0.155 0.000 0.883 131 D CB 0.350 41.152 40.800 0.004 0.000 1.149 131 D HN 0.404 nan 8.370 nan 0.000 0.488 132 N N 2.161 120.978 118.700 0.195 0.000 2.270 132 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 132 N C 1.522 177.075 175.510 0.072 0.000 1.016 132 N CA 0.802 53.936 53.050 0.140 0.000 0.870 132 N CB -0.014 38.580 38.487 0.178 0.000 0.979 132 N HN 0.418 nan 8.380 nan 0.000 0.431 133 T N 0.789 115.369 114.554 0.043 0.000 2.821 133 T HA 0.006 4.356 4.350 -0.000 0.000 0.267 133 T C 1.957 176.654 174.700 -0.004 0.000 1.046 133 T CA 1.160 63.269 62.100 0.014 0.000 1.139 133 T CB -0.214 68.650 68.868 -0.006 0.000 0.871 133 T HN 0.293 nan 8.240 nan 0.000 0.454 134 A N 1.617 124.425 122.820 -0.021 0.000 1.902 134 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 134 A C 2.237 179.803 177.584 -0.031 0.000 1.181 134 A CA 1.939 53.947 52.037 -0.049 0.000 0.623 134 A CB -0.680 18.275 19.000 -0.075 0.000 0.818 134 A HN 0.438 nan 8.150 nan 0.000 0.443 135 M N 0.736 120.335 119.600 -0.002 0.000 2.080 135 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 135 M C 1.353 177.664 176.300 0.019 0.000 1.068 135 M CA 2.158 57.465 55.300 0.012 0.000 1.109 135 M CB -0.892 31.730 32.600 0.037 0.000 1.342 135 M HN 0.370 nan 8.290 nan 0.000 0.405 136 N N 0.246 118.960 118.700 0.024 0.000 2.223 136 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 136 N C 1.560 177.083 175.510 0.022 0.000 1.016 136 N CA 1.053 54.119 53.050 0.026 0.000 0.863 136 N CB -0.352 38.151 38.487 0.027 0.000 0.983 136 N HN 0.366 nan 8.380 nan 0.000 0.429 137 K N 0.869 121.275 120.400 0.009 0.000 2.097 137 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 137 K C 2.090 178.708 176.600 0.030 0.000 1.050 137 K CA 0.460 56.752 56.287 0.008 0.000 0.938 137 K CB -0.457 32.030 32.500 -0.021 0.000 0.718 137 K HN 0.269 nan 8.250 nan 0.000 0.442 138 L N 0.561 121.794 121.223 0.017 0.000 2.056 138 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 138 L C 2.427 179.342 176.870 0.075 0.000 1.078 138 L CA 0.866 55.731 54.840 0.042 0.000 0.749 138 L CB -0.509 41.550 42.059 0.001 0.000 0.901 138 L HN 0.082 nan 8.230 nan 0.000 0.433 139 L N -0.227 121.025 121.223 0.049 0.000 2.046 139 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 139 L C 2.896 179.787 176.870 0.034 0.000 1.077 139 L CA 1.179 56.046 54.840 0.044 0.000 0.747 139 L CB -0.765 41.319 42.059 0.042 0.000 0.896 139 L HN 0.237 nan 8.230 nan 0.000 0.432 140 A N -0.494 122.350 122.820 0.041 0.000 1.933 140 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 140 A C 2.125 179.726 177.584 0.029 0.000 1.175 140 A CA 1.917 53.973 52.037 0.031 0.000 0.628 140 A CB -0.800 18.221 19.000 0.035 0.000 0.814 140 A HN 0.545 nan 8.150 nan 0.000 0.444 141 H N -0.073 118.984 119.070 -0.021 0.000 2.353 141 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 141 H C 1.552 176.858 175.328 -0.037 0.000 1.090 141 H CA 1.880 57.909 56.048 -0.032 0.000 1.327 141 H CB -0.274 29.463 29.762 -0.043 0.000 1.383 141 H HN 0.353 nan 8.280 nan 0.000 0.508 142 L N -0.888 120.244 121.223 -0.153 0.000 2.465 142 L HA 0.110 4.450 4.340 -0.000 0.000 0.224 142 L C 1.699 178.493 176.870 -0.128 0.000 1.145 142 L CA 0.730 55.464 54.840 -0.177 0.000 0.834 142 L CB -0.011 42.023 42.059 -0.043 0.000 0.944 142 L HN 0.706 nan 8.230 nan 0.000 0.451 143 G N -0.552 108.194 108.800 -0.089 0.000 2.144 143 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.218 143 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.218 143 G C 0.475 175.367 174.900 -0.014 0.000 0.988 143 G CA -0.153 44.916 45.100 -0.052 0.000 0.659 143 G HN 0.861 nan 8.290 nan 0.000 0.522 144 G N -1.722 107.079 108.800 0.002 0.000 2.459 144 G HA2 0.375 4.335 3.960 -0.000 0.000 0.685 144 G HA3 0.375 4.335 3.960 -0.000 0.000 0.685 144 G C -1.241 173.685 174.900 0.043 0.000 1.303 144 G CA 0.128 45.241 45.100 0.022 0.000 0.907 144 G HN 0.378 nan 8.290 nan 0.000 0.632 145 P HA -0.070 nan 4.420 nan 0.000 0.216 145 P C 2.116 179.476 177.300 0.101 0.000 1.150 145 P CA 2.269 65.416 63.100 0.079 0.000 0.843 145 P CB -0.017 31.715 31.700 0.053 0.000 0.787 146 G N -0.383 108.460 108.800 0.072 0.000 2.450 146 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 146 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 146 G C 1.560 176.518 174.900 0.096 0.000 1.130 146 G CA 0.717 45.864 45.100 0.077 0.000 0.760 146 G HN 0.262 nan 8.290 nan 0.000 0.557 147 N N 0.122 118.872 118.700 0.083 0.000 2.331 147 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 147 N C 2.271 177.862 175.510 0.136 0.000 1.019 147 N CA 0.741 53.842 53.050 0.085 0.000 0.881 147 N CB 0.075 38.584 38.487 0.037 0.000 0.972 147 N HN 0.230 nan 8.380 nan 0.000 0.435 148 V N 0.716 120.729 119.914 0.165 0.000 2.453 148 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 148 V C 2.175 178.448 176.094 0.298 0.000 1.048 148 V CA 1.468 63.906 62.300 0.229 0.000 1.049 148 V CB -0.811 31.173 31.823 0.270 0.000 0.672 148 V HN 0.265 nan 8.190 nan 0.000 0.457 149 T N 0.681 115.431 114.554 0.328 0.000 2.746 149 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 149 T C 2.097 176.914 174.700 0.195 0.000 1.039 149 T CA 1.649 63.957 62.100 0.347 0.000 1.142 149 T CB -0.388 68.622 68.868 0.236 0.000 0.866 149 T HN 0.559 nan 8.240 nan 0.000 0.444 150 A N 1.097 124.010 122.820 0.155 0.000 1.902 150 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 150 A C 2.001 179.650 177.584 0.107 0.000 1.181 150 A CA 1.389 53.492 52.037 0.111 0.000 0.623 150 A CB -0.947 18.114 19.000 0.102 0.000 0.818 150 A HN 0.491 nan 8.150 nan 0.000 0.443 151 F N 1.174 121.124 119.950 0.001 0.000 2.134 151 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 151 F C 2.480 178.237 175.800 -0.072 0.000 1.097 151 F CA 1.051 59.032 58.000 -0.033 0.000 1.264 151 F CB -0.641 38.331 39.000 -0.046 0.000 1.001 151 F HN 0.246 nan 8.300 nan 0.000 0.479 152 A N 1.037 123.700 122.820 -0.262 0.000 1.908 152 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 152 A C 2.340 179.769 177.584 -0.259 0.000 1.181 152 A CA 1.630 53.428 52.037 -0.399 0.000 0.627 152 A CB -0.644 18.149 19.000 -0.345 0.000 0.818 152 A HN 0.356 nan 8.150 nan 0.000 0.445 153 R N 0.413 120.845 120.500 -0.113 0.000 2.096 153 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 153 R C 2.542 178.772 176.300 -0.117 0.000 1.127 153 R CA 1.625 57.683 56.100 -0.070 0.000 0.968 153 R CB -1.214 29.082 30.300 -0.007 0.000 0.861 153 R HN 0.752 nan 8.270 nan 0.000 0.440 154 S N 1.221 116.824 115.700 -0.161 0.000 2.442 154 S HA -0.096 4.373 4.470 -0.000 0.000 0.236 154 S C 1.893 176.364 174.600 -0.214 0.000 1.007 154 S CA 1.120 59.230 58.200 -0.150 0.000 0.965 154 S CB -0.495 62.647 63.200 -0.098 0.000 0.773 154 S HN 0.536 nan 8.310 nan 0.000 0.504 155 I N -2.985 117.378 120.570 -0.344 0.000 3.928 155 I HA 0.606 4.776 4.170 -0.000 0.000 0.335 155 I C 1.271 177.280 176.117 -0.180 0.000 1.325 155 I CA 0.092 61.216 61.300 -0.294 0.000 1.107 155 I CB -0.239 37.495 38.000 -0.442 0.000 1.014 155 I HN 0.336 nan 8.210 nan 0.000 0.400 156 G N 1.430 110.146 108.800 -0.140 0.000 2.141 156 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.231 156 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.231 156 G C -0.257 174.603 174.900 -0.067 0.000 0.984 156 G CA 0.209 45.258 45.100 -0.084 0.000 0.660 156 G HN 0.555 nan 8.290 nan 0.000 0.525 157 D N 1.301 121.650 120.400 -0.086 0.000 2.396 157 D HA 0.492 5.132 4.640 -0.000 0.000 0.225 157 D C 1.636 177.946 176.300 0.016 0.000 1.121 157 D CA 0.436 54.416 54.000 -0.033 0.000 0.853 157 D CB 0.721 41.484 40.800 -0.062 0.000 1.043 157 D HN 0.250 nan 8.370 nan 0.000 0.500 158 T N -0.311 114.263 114.554 0.033 0.000 3.122 158 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 158 T C 1.181 175.924 174.700 0.071 0.000 1.067 158 T CA 0.013 62.141 62.100 0.046 0.000 0.966 158 T CB 0.306 69.189 68.868 0.025 0.000 1.002 158 T HN 0.189 nan 8.240 nan 0.000 0.542 159 T N 0.817 115.433 114.554 0.103 0.000 3.046 159 T HA 0.295 4.645 4.350 -0.000 0.000 0.242 159 T C 0.183 174.972 174.700 0.149 0.000 1.018 159 T CA -0.496 61.669 62.100 0.108 0.000 1.131 159 T CB -0.263 68.670 68.868 0.108 0.000 0.904 159 T HN 0.457 nan 8.240 nan 0.000 0.459 160 F N 5.073 125.046 119.950 0.039 0.000 2.629 160 F HA 0.243 4.770 4.527 -0.000 0.000 0.377 160 F C 0.529 176.353 175.800 0.041 0.000 1.101 160 F CA -0.483 57.547 58.000 0.050 0.000 1.301 160 F CB 0.348 39.380 39.000 0.052 0.000 1.062 160 F HN 0.080 nan 8.300 nan 0.000 0.583 161 R N 5.985 126.164 120.500 -0.535 0.000 2.515 161 R HA 0.619 4.959 4.340 -0.000 0.000 0.278 161 R C -2.513 173.466 176.300 -0.535 0.000 1.107 161 R CA -1.153 54.761 56.100 -0.310 0.000 0.945 161 R CB 1.065 31.297 30.300 -0.114 0.000 1.219 161 R HN 0.643 nan 8.270 nan 0.000 0.434 162 L N 2.579 123.645 121.223 -0.262 0.000 2.313 162 L HA 0.475 4.815 4.340 -0.000 0.000 0.283 162 L C -0.404 176.441 176.870 -0.043 0.000 1.013 162 L CA 0.129 54.876 54.840 -0.155 0.000 0.816 162 L CB 1.715 43.809 42.059 0.060 0.000 1.236 162 L HN 0.860 nan 8.230 nan 0.000 0.419 163 D N 3.306 123.675 120.400 -0.051 0.000 2.457 163 D HA 0.185 4.825 4.640 -0.000 0.000 0.254 163 D C 0.183 176.479 176.300 -0.007 0.000 1.097 163 D CA 0.171 54.157 54.000 -0.023 0.000 0.870 163 D CB 1.162 41.940 40.800 -0.037 0.000 1.253 163 D HN 0.436 nan 8.370 nan 0.000 0.500 164 R N 0.800 121.296 120.500 -0.008 0.000 2.888 164 R HA 0.403 4.743 4.340 -0.000 0.000 0.264 164 R C -0.157 176.152 176.300 0.015 0.000 1.045 164 R CA -0.788 55.315 56.100 0.005 0.000 0.962 164 R CB 2.301 32.601 30.300 0.001 0.000 1.210 164 R HN -0.109 nan 8.270 nan 0.000 0.479 165 K N 0.276 120.689 120.400 0.022 0.000 2.419 165 K HA 0.340 4.660 4.320 -0.000 0.000 0.246 165 K C -0.469 176.150 176.600 0.033 0.000 1.037 165 K CA -0.863 55.442 56.287 0.030 0.000 0.982 165 K CB 0.596 33.114 32.500 0.030 0.000 1.283 165 K HN 0.205 nan 8.250 nan 0.000 0.500 166 E N 1.270 121.495 120.200 0.041 0.000 2.331 166 E HA 0.091 4.441 4.350 -0.000 0.000 0.272 166 E C -1.806 174.825 176.600 0.051 0.000 1.036 166 E CA -1.993 54.438 56.400 0.050 0.000 0.864 166 E CB 1.327 31.066 29.700 0.064 0.000 1.035 166 E HN 0.480 nan 8.360 nan 0.000 0.408 167 P HA 0.123 nan 4.420 nan 0.000 0.267 167 P C 0.283 177.611 177.300 0.047 0.000 1.289 167 P CA 0.187 63.323 63.100 0.059 0.000 0.866 167 P CB 0.665 32.409 31.700 0.074 0.000 1.309 168 E N 1.147 121.369 120.200 0.038 0.000 2.171 168 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 168 E C 1.714 178.327 176.600 0.022 0.000 0.997 168 E CA 1.154 57.572 56.400 0.030 0.000 0.810 168 E CB -1.221 28.493 29.700 0.022 0.000 0.738 168 E HN 0.317 nan 8.360 nan 0.000 0.467 169 L N -1.293 119.940 121.223 0.017 0.000 2.633 169 L HA 0.033 4.373 4.340 -0.000 0.000 0.235 169 L C 0.694 177.564 176.870 0.002 0.000 1.163 169 L CA 1.369 56.209 54.840 -0.000 0.000 0.859 169 L CB -0.647 41.409 42.059 -0.005 0.000 0.973 169 L HN -0.050 nan 8.230 nan 0.000 0.451 170 N N -0.421 118.294 118.700 0.025 0.000 2.336 170 N HA -0.044 4.696 4.740 -0.000 0.000 0.189 170 N C 1.488 177.040 175.510 0.070 0.000 1.113 170 N CA 0.610 53.685 53.050 0.041 0.000 0.858 170 N CB 0.080 38.603 38.487 0.060 0.000 0.970 170 N HN 0.603 nan 8.380 nan 0.000 0.471 171 T N -1.271 113.320 114.554 0.061 0.000 2.759 171 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 171 T C 1.474 176.252 174.700 0.130 0.000 1.042 171 T CA 0.847 63.005 62.100 0.097 0.000 1.140 171 T CB -0.476 68.430 68.868 0.063 0.000 0.864 171 T HN 0.196 nan 8.240 nan 0.000 0.455 172 A N 0.976 123.816 122.820 0.035 0.000 2.704 172 A HA -0.139 4.181 4.320 -0.000 0.000 0.299 172 A C 0.390 177.836 177.584 -0.230 0.000 1.507 172 A CA 0.692 52.707 52.037 -0.037 0.000 0.776 172 A CB -2.664 16.366 19.000 0.049 0.000 1.027 172 A HN 0.774 nan 8.150 nan 0.000 0.475 173 I N 0.275 120.705 120.570 -0.233 0.000 2.598 173 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 173 I C -1.731 174.111 176.117 -0.458 0.000 1.140 173 I CA -1.692 59.348 61.300 -0.433 0.000 1.420 173 I CB 0.419 38.318 38.000 -0.168 0.000 1.387 173 I HN 0.127 nan 8.210 nan 0.000 0.553 174 P HA 0.028 nan 4.420 nan 0.000 0.264 174 P C 0.817 177.969 177.300 -0.247 0.000 1.193 174 P CA 0.722 63.586 63.100 -0.393 0.000 0.763 174 P CB 0.620 32.104 31.700 -0.361 0.000 0.810 175 G N 1.981 110.657 108.800 -0.206 0.000 2.199 175 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 175 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 175 G C 0.129 174.952 174.900 -0.128 0.000 0.982 175 G CA -0.010 45.001 45.100 -0.148 0.000 0.632 175 G HN 0.629 nan 8.290 nan 0.000 0.529 176 D N 0.587 120.901 120.400 -0.143 0.000 2.264 176 D HA 0.478 5.118 4.640 -0.000 0.000 0.250 176 D C 1.242 177.476 176.300 -0.109 0.000 1.113 176 D CA -0.366 53.568 54.000 -0.111 0.000 0.871 176 D CB 0.756 41.491 40.800 -0.108 0.000 1.167 176 D HN 0.396 nan 8.370 nan 0.000 0.447 177 E N 2.023 122.171 120.200 -0.086 0.000 2.447 177 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 177 E C 0.238 176.787 176.600 -0.085 0.000 1.028 177 E CA -0.045 56.306 56.400 -0.082 0.000 0.876 177 E CB 0.472 30.134 29.700 -0.063 0.000 0.885 177 E HN 0.277 nan 8.360 nan 0.000 0.500 178 R N 2.089 122.541 120.500 -0.080 0.000 2.570 178 R HA -0.040 4.300 4.340 -0.000 0.000 0.277 178 R C -0.235 176.001 176.300 -0.107 0.000 1.039 178 R CA 0.365 56.416 56.100 -0.082 0.000 1.065 178 R CB 0.148 30.412 30.300 -0.060 0.000 0.964 178 R HN 0.095 nan 8.270 nan 0.000 0.428 179 D N 0.646 120.962 120.400 -0.140 0.000 2.689 179 D HA -0.165 4.475 4.640 -0.000 0.000 0.237 179 D C -0.116 176.065 176.300 -0.198 0.000 1.148 179 D CA 1.724 55.612 54.000 -0.186 0.000 0.656 179 D CB -0.950 39.779 40.800 -0.120 0.000 1.050 179 D HN 0.745 nan 8.370 nan 0.000 0.426 180 T N -3.879 110.553 114.554 -0.203 0.000 2.888 180 T HA 0.785 5.135 4.350 -0.000 0.000 0.288 180 T C -0.023 174.609 174.700 -0.114 0.000 1.063 180 T CA -0.411 61.608 62.100 -0.136 0.000 1.010 180 T CB 3.674 72.493 68.868 -0.083 0.000 1.214 180 T HN 0.078 nan 8.240 nan 0.000 0.533 181 T N -0.315 114.261 114.554 0.036 0.000 2.677 181 T HA 0.602 4.952 4.350 -0.000 0.000 0.305 181 T C -1.341 173.526 174.700 0.279 0.000 1.569 181 T CA -0.211 61.976 62.100 0.145 0.000 0.984 181 T CB 1.064 70.067 68.868 0.225 0.000 1.629 181 T HN 1.325 nan 8.240 nan 0.000 0.494 182 S N 1.223 117.080 115.700 0.262 0.000 2.651 182 S HA 0.619 5.089 4.470 -0.000 0.000 0.291 182 S C -2.145 172.581 174.600 0.210 0.000 1.141 182 S CA -1.202 57.170 58.200 0.288 0.000 1.027 182 S CB 1.482 64.791 63.200 0.182 0.000 1.043 182 S HN 0.479 nan 8.310 nan 0.000 0.530 183 P HA -0.095 nan 4.420 nan 0.000 0.215 183 P C 1.609 178.848 177.300 -0.101 0.000 1.157 183 P CA 0.554 63.548 63.100 -0.176 0.000 0.868 183 P CB 0.010 31.596 31.700 -0.191 0.000 0.788 184 L N -0.486 120.727 121.223 -0.015 0.000 2.056 184 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 184 L C 2.197 179.069 176.870 0.003 0.000 1.078 184 L CA 1.937 56.769 54.840 -0.013 0.000 0.749 184 L CB -1.572 40.491 42.059 0.008 0.000 0.901 184 L HN -0.134 nan 8.230 nan 0.000 0.433 185 A N -0.919 121.926 122.820 0.042 0.000 1.902 185 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 185 A C 2.307 179.926 177.584 0.057 0.000 1.181 185 A CA 2.218 54.290 52.037 0.059 0.000 0.623 185 A CB -0.671 18.392 19.000 0.105 0.000 0.818 185 A HN 0.507 nan 8.150 nan 0.000 0.443 186 M N -0.052 119.590 119.600 0.070 0.000 2.229 186 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 186 M C 2.107 178.400 176.300 -0.012 0.000 1.063 186 M CA 1.395 56.735 55.300 0.066 0.000 1.114 186 M CB -0.611 32.044 32.600 0.090 0.000 1.387 186 M HN 0.380 nan 8.290 nan 0.000 0.420 187 A N -0.271 122.515 122.820 -0.056 0.000 1.898 187 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 187 A C 2.178 179.731 177.584 -0.053 0.000 1.181 187 A CA 1.733 53.726 52.037 -0.074 0.000 0.620 187 A CB -0.564 18.381 19.000 -0.092 0.000 0.819 187 A HN 0.544 nan 8.150 nan 0.000 0.442 188 K N -0.133 120.244 120.400 -0.037 0.000 2.057 188 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 188 K C 2.358 178.936 176.600 -0.036 0.000 1.049 188 K CA 1.536 57.802 56.287 -0.035 0.000 0.931 188 K CB -0.190 32.295 32.500 -0.025 0.000 0.714 188 K HN 0.416 nan 8.250 nan 0.000 0.440 189 S N 1.363 117.045 115.700 -0.031 0.000 2.368 189 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 189 S C 1.804 176.389 174.600 -0.025 0.000 1.029 189 S CA 0.768 58.941 58.200 -0.044 0.000 0.988 189 S CB -0.194 62.972 63.200 -0.057 0.000 0.838 189 S HN 0.165 nan 8.310 nan 0.000 0.462 190 L N 2.274 123.489 121.223 -0.014 0.000 2.079 190 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 190 L C 2.281 179.142 176.870 -0.017 0.000 1.081 190 L CA 1.697 56.535 54.840 -0.003 0.000 0.752 190 L CB -0.521 41.529 42.059 -0.015 0.000 0.896 190 L HN 0.165 nan 8.230 nan 0.000 0.433 191 R N -0.456 120.021 120.500 -0.038 0.000 2.066 191 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 191 R C 2.308 178.594 176.300 -0.023 0.000 1.131 191 R CA 1.651 57.723 56.100 -0.047 0.000 0.955 191 R CB -0.140 30.124 30.300 -0.060 0.000 0.851 191 R HN 0.339 nan 8.270 nan 0.000 0.432 192 K N 0.366 120.752 120.400 -0.024 0.000 2.032 192 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 192 K C 2.152 178.756 176.600 0.007 0.000 1.048 192 K CA 1.704 57.980 56.287 -0.018 0.000 0.927 192 K CB -0.197 32.278 32.500 -0.040 0.000 0.712 192 K HN 0.223 nan 8.250 nan 0.000 0.441 193 L N 0.475 121.711 121.223 0.022 0.000 2.093 193 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 193 L C 2.639 179.550 176.870 0.068 0.000 1.085 193 L CA 1.590 56.468 54.840 0.064 0.000 0.755 193 L CB -0.694 41.420 42.059 0.092 0.000 0.904 193 L HN 0.410 nan 8.230 nan 0.000 0.435 194 T N -3.871 110.719 114.554 0.059 0.000 3.039 194 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 194 T C 1.544 176.297 174.700 0.088 0.000 1.052 194 T CA 0.249 62.400 62.100 0.084 0.000 1.125 194 T CB 0.098 69.026 68.868 0.101 0.000 0.908 194 T HN 0.192 nan 8.240 nan 0.000 0.473 195 L N 0.053 121.306 121.223 0.051 0.000 2.840 195 L HA 0.497 4.837 4.340 -0.000 0.000 0.249 195 L C 1.793 178.679 176.870 0.027 0.000 1.119 195 L CA -0.146 54.724 54.840 0.049 0.000 0.930 195 L CB 0.165 42.234 42.059 0.018 0.000 1.295 195 L HN 0.387 nan 8.230 nan 0.000 0.534 196 G N -0.641 108.169 108.800 0.016 0.000 2.714 196 G HA2 0.093 4.053 3.960 -0.000 0.000 0.197 196 G HA3 0.093 4.053 3.960 -0.000 0.000 0.197 196 G C -0.116 174.793 174.900 0.014 0.000 1.449 196 G CA -0.083 45.022 45.100 0.008 0.000 1.065 196 G HN 0.012 nan 8.290 nan 0.000 0.575 197 D N -0.155 120.251 120.400 0.009 0.000 2.479 197 D HA 0.246 4.886 4.640 -0.000 0.000 0.218 197 D C 1.991 178.304 176.300 0.021 0.000 1.177 197 D CA 0.321 54.330 54.000 0.014 0.000 0.830 197 D CB 0.888 41.692 40.800 0.007 0.000 1.014 197 D HN 0.285 nan 8.370 nan 0.000 0.503 198 A N 0.336 123.169 122.820 0.022 0.000 1.972 198 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 198 A C 1.081 178.724 177.584 0.098 0.000 1.169 198 A CA 0.910 52.967 52.037 0.033 0.000 0.635 198 A CB 0.035 19.042 19.000 0.011 0.000 0.810 198 A HN 0.199 nan 8.150 nan 0.000 0.446 199 L N -1.766 119.509 121.223 0.087 0.000 2.354 199 L HA 0.653 4.993 4.340 -0.000 0.000 0.264 199 L C 0.402 177.302 176.870 0.050 0.000 1.008 199 L CA -0.948 53.945 54.840 0.089 0.000 0.819 199 L CB 1.919 44.031 42.059 0.088 0.000 1.339 199 L HN 0.183 nan 8.230 nan 0.000 0.420 200 A N 1.011 123.855 122.820 0.040 0.000 2.327 200 A HA 0.472 4.792 4.320 -0.000 0.000 0.255 200 A C 1.290 178.877 177.584 0.007 0.000 1.099 200 A CA 0.411 52.460 52.037 0.021 0.000 0.801 200 A CB 0.131 19.142 19.000 0.019 0.000 1.062 200 A HN 0.957 nan 8.150 nan 0.000 0.496 201 G N 0.233 109.032 108.800 -0.001 0.000 2.599 201 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 201 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 201 G C -0.654 174.228 174.900 -0.031 0.000 1.193 201 G CA 1.755 46.848 45.100 -0.013 0.000 0.778 201 G HN 0.606 nan 8.290 nan 0.000 0.589 202 P HA -0.046 nan 4.420 nan 0.000 0.217 202 P C 1.821 179.067 177.300 -0.090 0.000 1.150 202 P CA 1.315 64.377 63.100 -0.064 0.000 0.832 202 P CB 0.005 31.675 31.700 -0.051 0.000 0.787 203 Q N -1.004 118.759 119.800 -0.061 0.000 2.123 203 Q HA -0.082 4.258 4.340 -0.000 0.000 0.199 203 Q C 2.292 178.252 176.000 -0.066 0.000 0.966 203 Q CA 1.303 57.065 55.803 -0.068 0.000 0.845 203 Q CB -0.706 28.023 28.738 -0.015 0.000 0.907 203 Q HN 0.144 nan 8.270 nan 0.000 0.439 204 R N 0.005 120.487 120.500 -0.030 0.000 2.081 204 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 204 R C 2.002 178.279 176.300 -0.038 0.000 1.131 204 R CA 1.354 57.450 56.100 -0.007 0.000 0.960 204 R CB -0.307 30.001 30.300 0.012 0.000 0.856 204 R HN 0.286 nan 8.270 nan 0.000 0.436 205 A N 0.249 123.025 122.820 -0.074 0.000 1.933 205 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 205 A C 2.042 179.513 177.584 -0.189 0.000 1.175 205 A CA 1.541 53.514 52.037 -0.106 0.000 0.628 205 A CB -0.490 18.445 19.000 -0.107 0.000 0.814 205 A HN 0.425 nan 8.150 nan 0.000 0.444 206 Q N -0.644 118.985 119.800 -0.284 0.000 2.083 206 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 206 Q C 1.849 177.503 176.000 -0.576 0.000 0.969 206 Q CA 1.588 57.043 55.803 -0.580 0.000 0.838 206 Q CB -0.496 27.795 28.738 -0.746 0.000 0.900 206 Q HN 0.487 nan 8.270 nan 0.000 0.436 207 L N -0.530 120.554 121.223 -0.232 0.000 2.017 207 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 207 L C 2.104 179.034 176.870 0.100 0.000 1.073 207 L CA 1.559 56.434 54.840 0.059 0.000 0.745 207 L CB -0.845 41.278 42.059 0.107 0.000 0.894 207 L HN 0.154 nan 8.230 nan 0.000 0.432 208 V N -0.021 119.919 119.914 0.043 0.000 2.295 208 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 208 V C 2.356 178.483 176.094 0.054 0.000 1.049 208 V CA 2.081 64.438 62.300 0.095 0.000 1.024 208 V CB -0.734 31.133 31.823 0.073 0.000 0.648 208 V HN 0.606 nan 8.190 nan 0.000 0.447 209 D N -1.246 119.123 120.400 -0.051 0.000 2.117 209 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 209 D C 1.985 178.338 176.300 0.088 0.000 0.987 209 D CA 1.470 55.438 54.000 -0.054 0.000 0.829 209 D CB -0.120 40.579 40.800 -0.169 0.000 0.961 209 D HN 0.456 nan 8.370 nan 0.000 0.460 210 W N 0.704 122.016 121.300 0.020 0.000 2.355 210 W HA -0.051 4.609 4.660 0.000 0.000 0.309 210 W C 2.267 178.800 176.519 0.023 0.000 1.206 210 W CA 0.489 57.846 57.345 0.020 0.000 1.284 210 W CB -1.124 28.349 29.460 0.022 0.000 1.145 210 W HN 0.158 nan 8.180 nan 0.000 0.502 211 L N 0.143 121.533 121.223 0.279 0.000 2.046 211 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 211 L C 2.359 179.317 176.870 0.147 0.000 1.077 211 L CA 1.438 56.389 54.840 0.185 0.000 0.747 211 L CB -0.920 41.250 42.059 0.185 0.000 0.896 211 L HN -0.096 nan 8.230 nan 0.000 0.432 212 K N -0.006 120.479 120.400 0.143 0.000 2.209 212 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 212 K C 1.793 178.440 176.600 0.078 0.000 1.048 212 K CA 1.108 57.457 56.287 0.104 0.000 0.940 212 K CB -0.278 32.252 32.500 0.050 0.000 0.729 212 K HN 0.386 nan 8.250 nan 0.000 0.451 213 G N 0.969 109.826 108.800 0.094 0.000 3.088 213 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.212 213 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.212 213 G C 0.121 175.021 174.900 0.001 0.000 1.173 213 G CA -0.398 44.742 45.100 0.067 0.000 0.779 213 G HN 0.167 nan 8.290 nan 0.000 0.540 214 N N 0.738 119.438 118.700 0.000 0.000 2.454 214 N HA 0.100 4.840 4.740 -0.000 0.000 0.254 214 N C 1.533 176.976 175.510 -0.113 0.000 1.228 214 N CA 0.962 53.969 53.050 -0.071 0.000 0.900 214 N CB 1.091 39.566 38.487 -0.021 0.000 1.089 214 N HN 0.015 nan 8.380 nan 0.000 0.449 215 T N -2.212 112.209 114.554 -0.222 0.000 3.054 215 T HA 0.035 4.385 4.350 -0.000 0.000 0.255 215 T C 1.142 175.789 174.700 -0.088 0.000 1.035 215 T CA 0.549 62.541 62.100 -0.181 0.000 0.941 215 T CB -0.495 68.173 68.868 -0.333 0.000 1.026 215 T HN 0.552 nan 8.240 nan 0.000 0.533 216 T N -2.189 112.320 114.554 -0.075 0.000 3.069 216 T HA 0.366 4.716 4.350 -0.000 0.000 0.252 216 T C 1.769 176.451 174.700 -0.030 0.000 1.053 216 T CA 0.344 62.424 62.100 -0.033 0.000 0.964 216 T CB 0.011 68.859 68.868 -0.034 0.000 1.005 216 T HN 0.338 nan 8.240 nan 0.000 0.532 217 G N 0.431 109.217 108.800 -0.022 0.000 3.189 217 G HA2 0.399 4.359 3.960 -0.000 0.000 0.225 217 G HA3 0.399 4.359 3.960 -0.000 0.000 0.225 217 G C 1.326 176.223 174.900 -0.005 0.000 1.159 217 G CA 0.090 45.181 45.100 -0.014 0.000 0.763 217 G HN 0.516 nan 8.290 nan 0.000 0.549 218 G N 0.916 109.715 108.800 -0.000 0.000 2.507 218 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.221 218 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.221 218 G C 1.482 176.382 174.900 0.000 0.000 1.119 218 G CA 0.696 45.799 45.100 0.005 0.000 0.751 218 G HN 0.553 nan 8.290 nan 0.000 0.574 219 Q N -0.210 119.589 119.800 -0.001 0.000 2.247 219 Q HA 0.272 4.612 4.340 -0.000 0.000 0.204 219 Q C 1.181 177.174 176.000 -0.013 0.000 0.872 219 Q CA -0.235 55.566 55.803 -0.003 0.000 0.951 219 Q CB 0.823 29.566 28.738 0.009 0.000 1.099 219 Q HN 0.399 nan 8.270 nan 0.000 0.501 220 S N 0.179 115.869 115.700 -0.016 0.000 3.997 220 S HA 0.221 4.691 4.470 -0.000 0.000 0.204 220 S C 1.538 176.122 174.600 -0.028 0.000 1.001 220 S CA -0.524 57.662 58.200 -0.023 0.000 1.662 220 S CB -0.104 63.082 63.200 -0.023 0.000 0.765 220 S HN 0.121 nan 8.310 nan 0.000 0.681 221 I N 1.799 122.355 120.570 -0.023 0.000 2.145 221 I HA -0.277 3.893 4.170 -0.000 0.000 0.244 221 I C 2.656 178.763 176.117 -0.017 0.000 1.075 221 I CA 1.507 62.794 61.300 -0.023 0.000 1.332 221 I CB -0.414 37.577 38.000 -0.014 0.000 1.033 221 I HN 0.367 nan 8.210 nan 0.000 0.410 222 R N 0.617 121.115 120.500 -0.003 0.000 2.117 222 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 222 R C 2.332 178.614 176.300 -0.030 0.000 1.143 222 R CA 1.477 57.578 56.100 0.001 0.000 0.968 222 R CB -0.507 29.803 30.300 0.016 0.000 0.863 222 R HN 0.405 nan 8.270 nan 0.000 0.444 223 A N 0.433 123.233 122.820 -0.034 0.000 2.125 223 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 223 A C 1.924 179.465 177.584 -0.072 0.000 1.156 223 A CA 1.474 53.484 52.037 -0.046 0.000 0.671 223 A CB -0.322 18.657 19.000 -0.036 0.000 0.794 223 A HN 0.448 nan 8.150 nan 0.000 0.459 224 G N -0.948 107.803 108.800 -0.081 0.000 3.434 224 G HA2 0.474 4.434 3.960 -0.000 0.000 0.258 224 G HA3 0.474 4.434 3.960 -0.000 0.000 0.258 224 G C 0.111 174.910 174.900 -0.168 0.000 1.128 224 G CA -0.228 44.808 45.100 -0.107 0.000 0.792 224 G HN 0.325 nan 8.290 nan 0.000 0.539 225 L N -0.288 120.812 121.223 -0.205 0.000 2.323 225 L HA 0.471 4.811 4.340 -0.000 0.000 0.265 225 L C -2.420 174.152 176.870 -0.496 0.000 1.012 225 L CA -2.431 52.166 54.840 -0.404 0.000 0.820 225 L CB 2.040 43.953 42.059 -0.243 0.000 1.334 225 L HN -0.219 nan 8.230 nan 0.000 0.427 226 P HA 0.019 nan 4.420 nan 0.000 0.265 226 P C 0.219 177.293 177.300 -0.377 0.000 1.193 226 P CA 0.039 62.749 63.100 -0.650 0.000 0.765 226 P CB 0.901 31.976 31.700 -1.042 0.000 0.823 227 A N 3.529 126.289 122.820 -0.101 0.000 1.986 227 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 227 A C 1.670 179.314 177.584 0.099 0.000 1.171 227 A CA 1.706 53.749 52.037 0.010 0.000 0.640 227 A CB -1.253 17.774 19.000 0.046 0.000 0.811 227 A HN 0.783 nan 8.150 nan 0.000 0.451 228 H N -3.959 115.149 119.070 0.063 0.000 2.539 228 H HA 0.009 4.565 4.556 -0.000 0.000 0.267 228 H C -0.255 175.252 175.328 0.298 0.000 0.982 228 H CA -0.304 55.835 56.048 0.152 0.000 1.146 228 H CB -0.560 29.286 29.762 0.140 0.000 1.382 228 H HN 0.481 nan 8.280 nan 0.000 0.577 229 W N 2.019 123.116 121.300 -0.339 0.000 2.158 229 W HA 0.273 4.933 4.660 -0.000 0.000 0.339 229 W C 0.018 176.527 176.519 -0.016 0.000 1.294 229 W CA -0.716 56.512 57.345 -0.196 0.000 1.231 229 W CB 0.524 29.882 29.460 -0.170 0.000 1.143 229 W HN -0.212 nan 8.180 nan 0.000 0.571 230 V N 4.371 124.433 119.914 0.247 0.000 2.465 230 V HA 0.470 4.590 4.120 -0.000 0.000 0.279 230 V C -0.042 176.266 176.094 0.356 0.000 1.045 230 V CA -0.836 61.597 62.300 0.222 0.000 0.938 230 V CB 1.035 32.918 31.823 0.100 0.000 0.986 230 V HN 0.246 nan 8.190 nan 0.000 0.467 231 V N 3.077 123.160 119.914 0.283 0.000 2.841 231 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 231 V C 0.303 176.555 176.094 0.263 0.000 1.090 231 V CA -0.462 62.014 62.300 0.293 0.000 0.930 231 V CB 2.237 34.169 31.823 0.182 0.000 1.014 231 V HN 0.960 nan 8.190 nan 0.000 0.425 232 G N 2.596 111.576 108.800 0.300 0.000 2.544 232 G HA2 0.756 4.716 3.960 -0.000 0.000 0.313 232 G HA3 0.756 4.716 3.960 -0.000 0.000 0.313 232 G C -1.416 173.567 174.900 0.139 0.000 1.316 232 G CA -0.246 44.995 45.100 0.235 0.000 0.944 232 G HN 0.793 nan 8.290 nan 0.000 0.489 233 D N 0.400 120.860 120.400 0.100 0.000 2.615 233 D HA 0.573 5.213 4.640 -0.000 0.000 0.267 233 D C -1.433 174.899 176.300 0.054 0.000 1.236 233 D CA -0.880 53.157 54.000 0.063 0.000 0.839 233 D CB 2.489 43.314 40.800 0.042 0.000 1.380 233 D HN 0.291 nan 8.370 nan 0.000 0.433 234 K N 0.661 121.087 120.400 0.043 0.000 2.601 234 K HA 0.381 4.701 4.320 -0.000 0.000 0.249 234 K C -0.782 175.834 176.600 0.027 0.000 0.966 234 K CA -0.313 55.996 56.287 0.037 0.000 0.827 234 K CB 1.416 33.951 32.500 0.058 0.000 1.178 234 K HN 0.607 nan 8.250 nan 0.000 0.437 235 T N -0.095 114.456 114.554 -0.005 0.000 2.824 235 T HA 0.834 5.184 4.350 -0.000 0.000 0.277 235 T C 0.374 175.040 174.700 -0.057 0.000 0.975 235 T CA -0.522 61.557 62.100 -0.034 0.000 0.966 235 T CB 1.485 70.306 68.868 -0.078 0.000 1.054 235 T HN 0.593 nan 8.240 nan 0.000 0.533 236 G N -1.051 107.685 108.800 -0.107 0.000 2.746 236 G HA2 0.711 4.671 3.960 -0.000 0.000 0.297 236 G HA3 0.711 4.671 3.960 -0.000 0.000 0.297 236 G C -1.568 173.149 174.900 -0.305 0.000 1.426 236 G CA -0.594 44.411 45.100 -0.158 0.000 0.989 236 G HN 1.151 nan 8.290 nan 0.000 0.520 237 A N -0.076 122.478 122.820 -0.442 0.000 2.513 237 A HA 0.854 5.174 4.320 -0.000 0.000 0.296 237 A C -0.163 177.143 177.584 -0.464 0.000 1.052 237 A CA -0.093 51.464 52.037 -0.800 0.000 0.714 237 A CB 0.560 18.509 19.000 -1.751 0.000 1.279 237 A HN 2.403 nan 8.150 nan 0.000 0.397 241 Y N 0.729 121.058 120.300 0.048 0.000 3.929 241 Y HA -0.094 4.456 4.550 -0.000 0.000 0.225 241 Y C 1.344 177.269 175.900 0.042 0.000 1.200 241 Y CA 1.364 59.472 58.100 0.014 0.000 1.791 241 Y CB -1.697 36.752 38.460 -0.018 0.000 1.561 241 Y HN 0.879 nan 8.280 nan 0.000 0.657 242 G N -0.082 108.831 108.800 0.188 0.000 2.296 242 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.282 242 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.282 242 G C 0.254 175.372 174.900 0.364 0.000 1.014 242 G CA 0.600 45.878 45.100 0.297 0.000 0.812 242 G HN 0.583 nan 8.290 nan 0.000 0.508 243 T N 1.471 116.201 114.554 0.293 0.000 2.817 243 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 243 T C 0.497 175.256 174.700 0.098 0.000 0.958 243 T CA 0.966 63.159 62.100 0.154 0.000 1.157 243 T CB 0.870 69.790 68.868 0.086 0.000 0.898 243 T HN 0.324 nan 8.240 nan 0.000 0.536 244 T N 5.590 120.237 114.554 0.154 0.000 2.864 244 T HA 0.460 4.810 4.350 -0.000 0.000 0.299 244 T C -0.245 174.516 174.700 0.103 0.000 1.011 244 T CA -1.035 61.102 62.100 0.062 0.000 0.975 244 T CB 0.790 69.784 68.868 0.210 0.000 0.962 244 T HN 0.425 nan 8.240 nan 0.000 0.448 245 N N 1.986 120.695 118.700 0.015 0.000 2.545 245 N HA 0.783 5.523 4.740 -0.000 0.000 0.289 245 N C -1.392 174.172 175.510 0.090 0.000 1.279 245 N CA -0.686 52.446 53.050 0.137 0.000 0.824 245 N CB 2.015 40.582 38.487 0.132 0.000 1.395 245 N HN 0.629 nan 8.380 nan 0.000 0.526 246 D N -0.055 120.430 120.400 0.142 0.000 2.721 246 D HA 0.346 4.986 4.640 -0.000 0.000 0.221 246 D C -1.481 174.829 176.300 0.016 0.000 1.208 246 D CA -0.466 53.567 54.000 0.055 0.000 0.755 246 D CB 0.944 41.749 40.800 0.009 0.000 1.732 246 D HN 0.497 nan 8.370 nan 0.000 0.490 247 I N -0.044 120.535 120.570 0.014 0.000 2.545 247 I HA 1.019 5.189 4.170 -0.000 0.000 0.292 247 I C -1.011 175.096 176.117 -0.017 0.000 1.040 247 I CA -0.689 60.590 61.300 -0.034 0.000 1.068 247 I CB 1.911 39.904 38.000 -0.012 0.000 1.251 247 I HN 0.458 nan 8.210 nan 0.000 0.424 248 A N 4.696 127.489 122.820 -0.046 0.000 2.602 248 A HA 0.843 5.163 4.320 -0.000 0.000 0.290 248 A C -1.587 175.939 177.584 -0.098 0.000 1.114 248 A CA -0.681 51.336 52.037 -0.034 0.000 0.683 248 A CB 1.980 20.973 19.000 -0.011 0.000 1.281 248 A HN 0.580 nan 8.150 nan 0.000 0.416 249 V N 1.228 121.063 119.914 -0.131 0.000 2.409 249 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 249 V C -0.697 175.144 176.094 -0.422 0.000 1.020 249 V CA -0.109 61.968 62.300 -0.372 0.000 0.848 249 V CB 1.160 32.694 31.823 -0.482 0.000 0.990 249 V HN 0.637 nan 8.190 nan 0.000 0.430 250 I N 3.933 124.215 120.570 -0.480 0.000 2.406 250 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 250 I C -0.788 175.073 176.117 -0.426 0.000 0.999 250 I CA -0.358 60.789 61.300 -0.255 0.000 1.124 250 I CB 1.895 39.858 38.000 -0.061 0.000 1.289 250 I HN 0.525 nan 8.210 nan 0.000 0.441 251 W N 8.291 129.508 121.300 -0.138 0.000 2.298 251 W HA 0.311 4.971 4.660 -0.000 0.000 0.327 251 W C -2.419 173.831 176.519 -0.450 0.000 0.988 251 W CA -1.474 55.735 57.345 -0.227 0.000 1.448 251 W CB 1.324 30.703 29.460 -0.135 0.000 1.243 251 W HN 0.198 nan 8.180 nan 0.000 0.388 255 D N 1.020 121.396 120.400 -0.041 0.000 2.395 255 D HA 0.177 4.817 4.640 -0.000 0.000 0.226 255 D C 0.163 176.444 176.300 -0.032 0.000 1.146 255 D CA -0.036 53.952 54.000 -0.020 0.000 0.830 255 D CB 0.080 40.879 40.800 -0.003 0.000 0.958 255 D HN -0.027 nan 8.370 nan 0.000 0.501 256 R N 0.325 120.775 120.500 -0.083 0.000 2.549 256 R HA 0.671 5.011 4.340 -0.000 0.000 0.267 256 R C 0.125 176.376 176.300 -0.081 0.000 1.045 256 R CA -0.537 55.507 56.100 -0.092 0.000 1.115 256 R CB 0.889 31.100 30.300 -0.149 0.000 1.121 256 R HN 0.108 nan 8.270 nan 0.000 0.543 257 A N 3.406 126.179 122.820 -0.079 0.000 2.561 257 A HA 0.169 4.489 4.320 -0.000 0.000 0.234 257 A C -1.956 175.525 177.584 -0.172 0.000 1.055 257 A CA -0.761 51.227 52.037 -0.081 0.000 0.756 257 A CB -0.589 18.365 19.000 -0.076 0.000 0.986 257 A HN 0.477 nan 8.150 nan 0.000 0.505 258 P HA 0.257 nan 4.420 nan 0.000 0.269 258 P C -0.885 176.179 177.300 -0.393 0.000 1.215 258 P CA 0.220 63.002 63.100 -0.529 0.000 0.780 258 P CB 0.516 31.680 31.700 -0.893 0.000 0.898 259 L N 1.281 122.253 121.223 -0.417 0.000 2.346 259 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 259 L C -0.139 176.562 176.870 -0.283 0.000 1.006 259 L CA -1.258 53.419 54.840 -0.271 0.000 0.817 259 L CB 2.148 44.093 42.059 -0.190 0.000 1.272 259 L HN 0.060 nan 8.230 nan 0.000 0.421 260 V N 4.088 123.878 119.914 -0.207 0.000 2.347 260 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 260 V C -0.450 175.562 176.094 -0.136 0.000 1.021 260 V CA -0.436 61.755 62.300 -0.182 0.000 0.847 260 V CB 1.772 33.504 31.823 -0.153 0.000 0.990 260 V HN 0.442 nan 8.190 nan 0.000 0.444 261 L N 6.740 127.887 121.223 -0.128 0.000 2.385 261 L HA 0.775 5.115 4.340 -0.000 0.000 0.273 261 L C -0.761 176.024 176.870 -0.141 0.000 0.990 261 L CA -0.132 54.639 54.840 -0.115 0.000 0.821 261 L CB 2.078 44.086 42.059 -0.085 0.000 1.279 261 L HN 0.394 nan 8.230 nan 0.000 0.412 262 V N 3.444 123.242 119.914 -0.193 0.000 2.409 262 V HA 0.617 4.737 4.120 -0.000 0.000 0.291 262 V C -0.271 175.617 176.094 -0.343 0.000 1.020 262 V CA -0.255 61.850 62.300 -0.324 0.000 0.848 262 V CB 1.881 33.425 31.823 -0.464 0.000 0.990 262 V HN 0.868 nan 8.190 nan 0.000 0.430 263 T N 2.012 116.392 114.554 -0.289 0.000 2.833 263 T HA 0.674 5.024 4.350 -0.000 0.000 0.297 263 T C -1.099 173.569 174.700 -0.053 0.000 1.015 263 T CA -0.593 61.401 62.100 -0.177 0.000 0.963 263 T CB 0.706 69.522 68.868 -0.087 0.000 0.955 263 T HN 0.266 nan 8.240 nan 0.000 0.449 264 Y N 2.480 122.641 120.300 -0.233 0.000 2.409 264 Y HA 0.799 5.349 4.550 0.000 0.000 0.339 264 Y C -0.617 175.223 175.900 -0.101 0.000 1.033 264 Y CA -2.391 55.526 58.100 -0.305 0.000 1.094 264 Y CB 1.868 39.856 38.460 -0.786 0.000 1.210 264 Y HN 0.807 nan 8.280 nan 0.000 0.456 265 F N 1.212 121.213 119.950 0.086 0.000 2.604 265 F HA 0.559 5.085 4.527 -0.000 0.000 0.316 265 F C -0.948 174.988 175.800 0.227 0.000 1.136 265 F CA -0.428 57.677 58.000 0.175 0.000 0.989 265 F CB 1.968 41.034 39.000 0.109 0.000 1.258 265 F HN 0.399 nan 8.300 nan 0.000 0.451 266 T N 4.474 118.758 114.554 -0.450 0.000 2.883 266 T HA 0.612 4.962 4.350 -0.000 0.000 0.301 266 T C -1.380 172.995 174.700 -0.543 0.000 1.158 266 T CA -0.327 61.573 62.100 -0.334 0.000 1.007 266 T CB 1.825 70.660 68.868 -0.055 0.000 1.186 266 T HN 0.758 nan 8.240 nan 0.000 0.499 267 Q N 1.688 121.343 119.800 -0.242 0.000 2.495 267 Q HA 0.412 4.752 4.340 -0.000 0.000 0.283 267 Q C -1.915 174.109 176.000 0.040 0.000 1.097 267 Q CA -2.137 53.583 55.803 -0.139 0.000 0.836 267 Q CB 1.816 30.513 28.738 -0.068 0.000 1.426 267 Q HN 0.315 nan 8.270 nan 0.000 0.459 268 P HA -0.110 nan 4.420 nan 0.000 0.220 268 P C -0.674 176.726 177.300 0.166 0.000 1.152 268 P CA 1.054 64.216 63.100 0.102 0.000 0.812 268 P CB 0.379 32.109 31.700 0.049 0.000 0.792 269 Q N -0.402 119.437 119.800 0.065 0.000 2.279 269 Q HA 0.178 4.518 4.340 -0.000 0.000 0.256 269 Q C 1.199 177.036 176.000 -0.272 0.000 0.937 269 Q CA 0.007 55.777 55.803 -0.056 0.000 0.933 269 Q CB 0.486 29.188 28.738 -0.061 0.000 1.189 269 Q HN 0.118 nan 8.270 nan 0.000 0.417 270 Q N 2.052 121.468 119.800 -0.639 0.000 2.181 270 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 270 Q C 0.209 175.887 176.000 -0.536 0.000 0.980 270 Q CA 1.753 56.835 55.803 -1.202 0.000 0.862 270 Q CB 0.323 28.464 28.738 -0.996 0.000 0.905 270 Q HN 0.831 nan 8.270 nan 0.000 0.429 271 D N -0.632 119.577 120.400 -0.319 0.000 2.358 271 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 271 D C -0.155 176.035 176.300 -0.183 0.000 1.123 271 D CA 0.112 53.979 54.000 -0.221 0.000 0.833 271 D CB -0.142 40.554 40.800 -0.173 0.000 0.946 271 D HN 0.255 nan 8.370 nan 0.000 0.505 272 A N 0.795 123.525 122.820 -0.149 0.000 2.483 272 A HA 0.193 4.513 4.320 -0.000 0.000 0.238 272 A C 0.526 178.032 177.584 -0.130 0.000 1.070 272 A CA -0.147 51.840 52.037 -0.084 0.000 0.770 272 A CB 0.395 19.390 19.000 -0.008 0.000 1.008 272 A HN 0.155 nan 8.150 nan 0.000 0.497 273 K N 0.865 121.201 120.400 -0.106 0.000 2.154 273 K HA 0.186 4.506 4.320 -0.000 0.000 0.264 273 K C -0.658 175.945 176.600 0.004 0.000 1.008 273 K CA -0.369 55.806 56.287 -0.187 0.000 0.937 273 K CB 0.589 33.018 32.500 -0.119 0.000 1.002 273 K HN 0.696 nan 8.250 nan 0.000 0.469 274 W N 1.594 122.920 121.300 0.043 0.000 2.158 274 W HA 0.101 4.761 4.660 -0.000 0.000 0.339 274 W C 0.539 177.108 176.519 0.085 0.000 1.294 274 W CA -0.316 57.073 57.345 0.073 0.000 1.231 274 W CB 0.116 29.597 29.460 0.035 0.000 1.143 274 W HN 0.262 nan 8.180 nan 0.000 0.571 275 R N 2.508 123.229 120.500 0.368 0.000 2.724 275 R HA 0.140 4.480 4.340 -0.000 0.000 0.284 275 R C 0.961 177.306 176.300 0.075 0.000 1.481 275 R CA -0.483 55.724 56.100 0.179 0.000 1.652 275 R CB 0.287 30.667 30.300 0.133 0.000 1.175 275 R HN 0.517 nan 8.270 nan 0.000 0.613 276 K N 0.598 121.048 120.400 0.083 0.000 2.211 276 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 276 K C 1.249 177.833 176.600 -0.027 0.000 1.050 276 K CA 1.595 57.896 56.287 0.023 0.000 0.945 276 K CB 0.275 32.793 32.500 0.030 0.000 0.732 276 K HN 0.390 nan 8.250 nan 0.000 0.451 277 D N 0.792 121.174 120.400 -0.030 0.000 2.178 277 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 277 D C 1.779 178.010 176.300 -0.115 0.000 0.980 277 D CA 0.901 54.865 54.000 -0.059 0.000 0.842 277 D CB -0.394 40.380 40.800 -0.043 0.000 0.948 277 D HN -0.014 nan 8.370 nan 0.000 0.472 278 V N 1.028 120.832 119.914 -0.184 0.000 2.427 278 V HA -0.181 3.938 4.120 -0.000 0.000 0.248 278 V C 2.747 178.691 176.094 -0.249 0.000 1.051 278 V CA 0.997 63.108 62.300 -0.315 0.000 1.048 278 V CB -0.426 30.976 31.823 -0.703 0.000 0.666 278 V HN 0.223 nan 8.190 nan 0.000 0.456 279 L N -0.043 121.077 121.223 -0.171 0.000 2.072 279 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 279 L C 2.755 179.569 176.870 -0.093 0.000 1.079 279 L CA 1.421 56.196 54.840 -0.109 0.000 0.752 279 L CB -0.909 41.119 42.059 -0.053 0.000 0.906 279 L HN 0.346 nan 8.230 nan 0.000 0.436 280 A N 0.425 123.195 122.820 -0.084 0.000 1.902 280 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 280 A C 2.559 180.091 177.584 -0.087 0.000 1.181 280 A CA 1.759 53.752 52.037 -0.074 0.000 0.623 280 A CB -0.618 18.344 19.000 -0.063 0.000 0.818 280 A HN 0.390 nan 8.150 nan 0.000 0.443 281 A N -0.137 122.622 122.820 -0.102 0.000 1.902 281 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 281 A C 2.519 180.038 177.584 -0.108 0.000 1.181 281 A CA 2.084 54.059 52.037 -0.104 0.000 0.623 281 A CB -1.047 17.883 19.000 -0.118 0.000 0.818 281 A HN 1.048 nan 8.150 nan 0.000 0.443 282 A N -0.030 122.715 122.820 -0.124 0.000 1.877 282 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 282 A C 2.533 180.063 177.584 -0.089 0.000 1.186 282 A CA 2.277 54.241 52.037 -0.122 0.000 0.620 282 A CB -1.122 17.799 19.000 -0.132 0.000 0.822 282 A HN 1.106 nan 8.150 nan 0.000 0.443 283 A N -0.294 122.480 122.820 -0.077 0.000 1.908 283 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 283 A C 2.139 179.693 177.584 -0.050 0.000 1.181 283 A CA 2.170 54.175 52.037 -0.054 0.000 0.627 283 A CB -0.476 18.495 19.000 -0.047 0.000 0.818 283 A HN 0.582 nan 8.150 nan 0.000 0.445 284 K N -0.291 120.066 120.400 -0.071 0.000 2.057 284 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 284 K C 1.802 178.369 176.600 -0.056 0.000 1.049 284 K CA 1.489 57.729 56.287 -0.078 0.000 0.931 284 K CB -0.325 32.122 32.500 -0.089 0.000 0.714 284 K HN 0.506 nan 8.250 nan 0.000 0.440 285 I N 1.044 121.579 120.570 -0.058 0.000 2.163 285 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 285 I C 2.141 178.241 176.117 -0.028 0.000 1.085 285 I CA 1.438 62.709 61.300 -0.049 0.000 1.347 285 I CB -0.230 37.729 38.000 -0.068 0.000 1.044 285 I HN 0.150 nan 8.210 nan 0.000 0.408 286 V N -2.582 117.316 119.914 -0.026 0.000 3.406 286 V HA 0.017 4.137 4.120 -0.000 0.000 0.263 286 V C 1.907 178.014 176.094 0.022 0.000 1.172 286 V CA 1.358 63.653 62.300 -0.007 0.000 1.140 286 V CB -0.763 31.049 31.823 -0.018 0.000 0.784 286 V HN 0.543 nan 8.190 nan 0.000 0.467 287 T N -3.025 111.554 114.554 0.042 0.000 3.001 287 T HA 0.198 4.548 4.350 -0.000 0.000 0.251 287 T C 0.731 175.523 174.700 0.154 0.000 1.040 287 T CA 0.091 62.267 62.100 0.128 0.000 0.985 287 T CB -0.167 68.830 68.868 0.216 0.000 1.011 287 T HN 0.580 nan 8.240 nan 0.000 0.509 288 E N 1.216 121.450 120.200 0.058 0.000 2.529 288 E HA 0.327 4.677 4.350 -0.000 0.000 0.259 288 E C 1.231 177.882 176.600 0.084 0.000 0.966 288 E CA 0.959 57.384 56.400 0.043 0.000 0.937 288 E CB -0.342 29.357 29.700 -0.002 0.000 0.923 288 E HN 0.589 nan 8.360 nan 0.000 0.468 289 G N 3.612 112.483 108.800 0.117 0.000 2.159 289 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 289 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 289 G C 0.101 175.076 174.900 0.125 0.000 0.977 289 G CA 0.613 45.779 45.100 0.110 0.000 0.652 289 G HN 0.512 nan 8.290 nan 0.000 0.531 290 K N 0.000 120.513 120.400 0.189 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.346 56.287 0.099 0.000 0.838 290 K CB 0.000 32.540 32.500 0.067 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543