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 2zhx_1_C DATA FIRST_RESID 3 DATA SEQUENCE ARPLSELVER GWAAALEPVA DQVAHMGQFL RAEIAAGRRY LPAGSNVLRA DATA SEQUENCE FTFPFDNVRV LIVGQDPYPT PGHAVGLSFS VAPDVRPWPR SLANIFDEYT DATA SEQUENCE ADLGYPLPSN GDLTPWAQRG VLLLNRVLTV RPSNPASHRG KGWEAVTECA DATA SEQUENCE IRALAARAAP LVAILWGRDA STLKPMLAAG NCVAIESPHP SPLSASRGFF DATA SEQUENCE GSRPFSRANE LLVGMGAEPI DWRLP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.599 177.584 0.025 0.000 1.274 3 A CA 0.000 52.053 52.037 0.027 0.000 0.836 3 A CB 0.000 19.015 19.000 0.025 0.000 0.831 4 R N -0.874 119.639 120.500 0.021 0.000 3.059 4 R HA 0.498 4.838 4.340 -0.000 0.000 0.161 4 R C -2.054 174.256 176.300 0.017 0.000 0.758 4 R CA 1.283 57.394 56.100 0.018 0.000 1.064 4 R CB -1.549 28.758 30.300 0.013 0.000 1.538 4 R HN 0.831 nan 8.270 nan 0.000 0.574 5 P HA 0.267 nan 4.420 nan 0.000 0.276 5 P C 0.692 178.000 177.300 0.013 0.000 1.253 5 P CA -0.300 62.806 63.100 0.011 0.000 0.766 5 P CB 1.188 32.893 31.700 0.009 0.000 0.845 6 L N 2.492 123.720 121.223 0.009 0.000 2.085 6 L HA -0.337 4.003 4.340 -0.000 0.000 0.218 6 L C 2.380 179.258 176.870 0.013 0.000 1.080 6 L CA 2.569 57.413 54.840 0.006 0.000 0.776 6 L CB -0.654 41.399 42.059 -0.010 0.000 0.891 6 L HN 0.486 nan 8.230 nan 0.000 0.437 7 S N -1.685 114.022 115.700 0.011 0.000 2.419 7 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 7 S C 1.684 176.297 174.600 0.023 0.000 1.016 7 S CA 1.433 59.642 58.200 0.016 0.000 0.974 7 S CB -0.249 62.958 63.200 0.010 0.000 0.786 7 S HN 0.546 nan 8.310 nan 0.000 0.492 8 E N 0.406 120.619 120.200 0.021 0.000 2.447 8 E HA 0.190 4.539 4.350 -0.000 0.000 0.195 8 E C 1.561 178.177 176.600 0.026 0.000 1.028 8 E CA 0.096 56.509 56.400 0.022 0.000 0.876 8 E CB 0.054 29.765 29.700 0.019 0.000 0.885 8 E HN 0.551 nan 8.360 nan 0.000 0.500 9 L N 0.374 121.616 121.223 0.031 0.000 2.463 9 L HA 0.145 4.485 4.340 -0.000 0.000 0.219 9 L C 0.772 177.669 176.870 0.045 0.000 1.088 9 L CA 0.036 54.900 54.840 0.039 0.000 0.849 9 L CB 0.795 42.882 42.059 0.047 0.000 1.012 9 L HN -0.010 nan 8.230 nan 0.000 0.468 10 V N -4.000 115.945 119.914 0.052 0.000 3.181 10 V HA 0.290 4.410 4.120 -0.000 0.000 0.308 10 V C 0.582 176.751 176.094 0.126 0.000 1.214 10 V CA -0.750 61.601 62.300 0.084 0.000 1.053 10 V CB 1.778 33.650 31.823 0.081 0.000 1.069 10 V HN 0.243 nan 8.190 nan 0.000 0.441 11 E N 1.830 122.157 120.200 0.212 0.000 2.501 11 E HA -0.068 4.282 4.350 -0.000 0.000 0.203 11 E C 0.782 177.496 176.600 0.191 0.000 1.072 11 E CA 1.073 57.609 56.400 0.228 0.000 0.885 11 E CB -0.273 29.640 29.700 0.355 0.000 0.813 11 E HN 1.149 nan 8.360 nan 0.000 0.556 12 R N -2.491 118.109 120.500 0.167 0.000 3.787 12 R HA -0.210 4.129 4.340 -0.000 0.000 0.522 12 R C 0.933 177.267 176.300 0.057 0.000 0.298 12 R CA 0.858 57.007 56.100 0.083 0.000 1.623 12 R CB -1.477 28.852 30.300 0.049 0.000 1.117 12 R HN 0.708 nan 8.270 nan 0.000 0.540 13 G N 0.943 109.700 108.800 -0.071 0.000 2.934 13 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.231 13 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.231 13 G C 0.898 175.400 174.900 -0.663 0.000 1.235 13 G CA 1.004 45.960 45.100 -0.240 0.000 0.812 13 G HN 0.737 nan 8.290 nan 0.000 0.521 14 W N 1.201 122.342 121.300 -0.265 0.000 2.379 14 W HA 0.289 4.949 4.660 -0.000 0.000 0.307 14 W C 3.121 179.461 176.519 -0.297 0.000 1.200 14 W CA 1.976 59.148 57.345 -0.289 0.000 1.297 14 W CB -0.456 29.014 29.460 0.017 0.000 1.140 14 W HN 0.547 nan 8.180 nan 0.000 0.507 15 A N 0.814 123.665 122.820 0.051 0.000 1.884 15 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 15 A C 2.018 179.545 177.584 -0.095 0.000 1.197 15 A CA 3.036 55.061 52.037 -0.021 0.000 0.637 15 A CB -1.503 17.495 19.000 -0.004 0.000 0.827 15 A HN 0.258 nan 8.150 nan 0.000 0.450 16 A N -0.382 122.345 122.820 -0.156 0.000 1.841 16 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 16 A C 2.615 180.048 177.584 -0.251 0.000 1.199 16 A CA 2.875 54.798 52.037 -0.191 0.000 0.621 16 A CB -1.442 17.430 19.000 -0.213 0.000 0.835 16 A HN 1.406 nan 8.150 nan 0.000 0.445 17 A N -0.551 121.982 122.820 -0.479 0.000 1.909 17 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 17 A C 2.102 179.584 177.584 -0.170 0.000 1.223 17 A CA 2.077 53.835 52.037 -0.466 0.000 0.658 17 A CB -0.749 17.716 19.000 -0.892 0.000 0.831 17 A HN 0.541 nan 8.150 nan 0.000 0.462 18 L N -1.101 120.046 121.223 -0.126 0.000 2.529 18 L HA 0.015 4.355 4.340 -0.000 0.000 0.223 18 L C 2.297 179.125 176.870 -0.070 0.000 1.113 18 L CA 0.581 55.368 54.840 -0.087 0.000 0.861 18 L CB -0.313 41.654 42.059 -0.153 0.000 1.012 18 L HN 0.554 nan 8.230 nan 0.000 0.461 19 E N 1.704 121.860 120.200 -0.074 0.000 2.108 19 E HA -0.266 4.084 4.350 -0.000 0.000 0.203 19 E C -0.610 175.968 176.600 -0.038 0.000 1.022 19 E CA 1.927 58.295 56.400 -0.052 0.000 0.823 19 E CB -0.805 28.863 29.700 -0.054 0.000 0.744 19 E HN 0.310 nan 8.360 nan 0.000 0.456 20 P HA -0.149 nan 4.420 nan 0.000 0.218 20 P C 1.200 178.489 177.300 -0.018 0.000 1.146 20 P CA 1.716 64.802 63.100 -0.023 0.000 0.813 20 P CB -0.095 31.595 31.700 -0.017 0.000 0.778 21 V N -5.735 114.168 119.914 -0.018 0.000 3.376 21 V HA 0.487 4.607 4.120 -0.000 0.000 0.313 21 V C 1.870 177.957 176.094 -0.012 0.000 1.393 21 V CA 0.314 62.608 62.300 -0.011 0.000 1.125 21 V CB -0.903 30.924 31.823 0.005 0.000 1.037 21 V HN -0.036 nan 8.190 nan 0.000 0.440 22 A N 1.351 124.159 122.820 -0.019 0.000 1.896 22 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 22 A C 1.947 179.528 177.584 -0.005 0.000 1.206 22 A CA 2.761 54.789 52.037 -0.014 0.000 0.647 22 A CB -0.866 18.124 19.000 -0.016 0.000 0.828 22 A HN 0.556 nan 8.150 nan 0.000 0.455 23 D N -1.113 119.282 120.400 -0.008 0.000 2.123 23 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 23 D C 2.147 178.451 176.300 0.007 0.000 0.992 23 D CA 1.300 55.298 54.000 -0.004 0.000 0.833 23 D CB -0.273 40.517 40.800 -0.017 0.000 0.954 23 D HN 0.439 nan 8.370 nan 0.000 0.455 24 Q N 0.527 120.323 119.800 -0.006 0.000 2.079 24 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 24 Q C 2.340 178.336 176.000 -0.008 0.000 0.974 24 Q CA 0.519 56.318 55.803 -0.007 0.000 0.840 24 Q CB -0.496 28.228 28.738 -0.023 0.000 0.898 24 Q HN 0.224 nan 8.270 nan 0.000 0.430 25 V N 0.737 120.653 119.914 0.003 0.000 2.427 25 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 25 V C 2.108 178.197 176.094 -0.008 0.000 1.051 25 V CA 1.946 64.255 62.300 0.016 0.000 1.048 25 V CB -0.630 31.243 31.823 0.083 0.000 0.666 25 V HN 0.340 nan 8.190 nan 0.000 0.456 26 A N -0.363 122.461 122.820 0.006 0.000 1.883 26 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 26 A C 2.092 179.668 177.584 -0.014 0.000 1.186 26 A CA 2.352 54.391 52.037 0.004 0.000 0.624 26 A CB -1.175 17.833 19.000 0.014 0.000 0.822 26 A HN 0.910 nan 8.150 nan 0.000 0.444 27 H N -0.527 118.491 119.070 -0.086 0.000 2.289 27 H HA -0.167 4.389 4.556 -0.000 0.000 0.296 27 H C 1.921 177.165 175.328 -0.140 0.000 1.091 27 H CA 2.397 58.382 56.048 -0.106 0.000 1.274 27 H CB -0.241 29.444 29.762 -0.129 0.000 1.364 27 H HN 0.287 nan 8.280 nan 0.000 0.490 28 M N 0.447 119.806 119.600 -0.402 0.000 2.255 28 M HA -0.124 4.356 4.480 -0.000 0.000 0.259 28 M C 2.508 178.622 176.300 -0.310 0.000 1.071 28 M CA 1.318 56.276 55.300 -0.571 0.000 1.074 28 M CB -1.609 30.360 32.600 -1.052 0.000 1.384 28 M HN 0.574 nan 8.290 nan 0.000 0.415 29 G N 1.007 109.697 108.800 -0.184 0.000 2.484 29 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 29 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 29 G C 1.297 176.130 174.900 -0.111 0.000 1.219 29 G CA 1.009 46.058 45.100 -0.085 0.000 0.791 29 G HN 0.692 nan 8.290 nan 0.000 0.550 30 Q N -0.620 119.102 119.800 -0.131 0.000 2.291 30 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 30 Q C 2.235 178.161 176.000 -0.124 0.000 0.976 30 Q CA 1.297 57.034 55.803 -0.109 0.000 0.875 30 Q CB -0.625 28.066 28.738 -0.078 0.000 0.927 30 Q HN 0.540 nan 8.270 nan 0.000 0.450 31 F N 1.722 121.443 119.950 -0.381 0.000 2.102 31 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 31 F C 1.764 177.442 175.800 -0.203 0.000 1.105 31 F CA 1.309 59.102 58.000 -0.345 0.000 1.239 31 F CB 0.035 38.738 39.000 -0.496 0.000 0.991 31 F HN 0.001 nan 8.300 nan 0.000 0.474 32 L N 0.073 120.997 121.223 -0.498 0.000 2.093 32 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 32 L C 2.612 179.372 176.870 -0.184 0.000 1.085 32 L CA 1.077 55.609 54.840 -0.513 0.000 0.755 32 L CB -0.686 41.060 42.059 -0.522 0.000 0.904 32 L HN 0.081 nan 8.230 nan 0.000 0.435 33 R N 0.023 120.453 120.500 -0.116 0.000 2.115 33 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 33 R C 2.456 178.720 176.300 -0.060 0.000 1.111 33 R CA 1.152 57.230 56.100 -0.037 0.000 0.976 33 R CB -0.343 29.943 30.300 -0.023 0.000 0.870 33 R HN 0.346 nan 8.270 nan 0.000 0.445 34 A N 1.331 124.086 122.820 -0.109 0.000 1.902 34 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 34 A C 1.907 179.426 177.584 -0.108 0.000 1.181 34 A CA 1.254 53.239 52.037 -0.086 0.000 0.623 34 A CB -0.255 18.711 19.000 -0.056 0.000 0.818 34 A HN 0.153 nan 8.150 nan 0.000 0.443 35 E N 0.128 120.196 120.200 -0.221 0.000 2.038 35 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 35 E C 2.017 178.592 176.600 -0.041 0.000 1.000 35 E CA 1.412 57.710 56.400 -0.170 0.000 0.803 35 E CB -0.495 29.044 29.700 -0.269 0.000 0.750 35 E HN 0.733 nan 8.360 nan 0.000 0.448 36 I N 0.983 121.550 120.570 -0.004 0.000 2.208 36 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 36 I C 2.534 178.645 176.117 -0.011 0.000 1.097 36 I CA 1.118 62.419 61.300 0.002 0.000 1.363 36 I CB -0.457 37.552 38.000 0.014 0.000 1.051 36 I HN 0.007 nan 8.210 nan 0.000 0.413 37 A N 1.038 123.850 122.820 -0.013 0.000 1.883 37 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 37 A C 2.539 180.118 177.584 -0.008 0.000 1.186 37 A CA 1.945 53.976 52.037 -0.010 0.000 0.624 37 A CB -0.982 18.011 19.000 -0.011 0.000 0.822 37 A HN 0.443 nan 8.150 nan 0.000 0.444 38 A N -2.165 120.649 122.820 -0.010 0.000 2.194 38 A HA 0.219 4.538 4.320 -0.000 0.000 0.220 38 A C 2.207 179.792 177.584 0.001 0.000 1.162 38 A CA 1.918 53.954 52.037 -0.002 0.000 0.674 38 A CB -1.017 17.983 19.000 -0.000 0.000 0.789 38 A HN 2.051 nan 8.150 nan 0.000 0.470 39 G N -1.180 107.618 108.800 -0.003 0.000 2.284 39 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 39 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 39 G C 0.422 175.320 174.900 -0.003 0.000 1.009 39 G CA 0.142 45.240 45.100 -0.003 0.000 0.625 39 G HN 1.101 nan 8.290 nan 0.000 0.501 40 R N 1.146 121.650 120.500 0.006 0.000 2.459 40 R HA 0.702 5.042 4.340 -0.000 0.000 0.281 40 R C 0.569 176.878 176.300 0.015 0.000 1.050 40 R CA -0.503 55.606 56.100 0.016 0.000 1.055 40 R CB 0.800 31.124 30.300 0.040 0.000 1.045 40 R HN 0.574 nan 8.270 nan 0.000 0.495 41 R N 1.150 121.652 120.500 0.003 0.000 2.691 41 R HA 0.387 4.727 4.340 -0.000 0.000 0.259 41 R C -0.918 175.403 176.300 0.035 0.000 1.048 41 R CA -0.947 55.126 56.100 -0.046 0.000 1.086 41 R CB 0.621 30.850 30.300 -0.119 0.000 1.166 41 R HN 0.768 nan 8.270 nan 0.000 0.526 42 Y N -1.447 118.855 120.300 0.004 0.000 2.536 42 Y HA 0.460 5.010 4.550 -0.000 0.000 0.347 42 Y C 0.048 175.934 175.900 -0.022 0.000 1.000 42 Y CA -1.424 56.676 58.100 -0.001 0.000 1.051 42 Y CB 1.194 39.699 38.460 0.074 0.000 1.259 42 Y HN 0.471 nan 8.280 nan 0.000 0.468 43 L N 2.829 124.124 121.223 0.120 0.000 2.200 43 L HA 0.353 4.693 4.340 -0.000 0.000 0.200 43 L C -1.024 175.887 176.870 0.069 0.000 1.072 43 L CA 0.436 55.292 54.840 0.025 0.000 0.787 43 L CB -1.300 40.760 42.059 0.001 0.000 0.957 43 L HN 0.603 nan 8.230 nan 0.000 0.459 44 P HA -0.127 nan 4.420 nan 0.000 0.218 44 P C -0.376 176.988 177.300 0.106 0.000 1.147 44 P CA 1.602 64.752 63.100 0.084 0.000 0.827 44 P CB -0.190 31.534 31.700 0.040 0.000 0.778 45 A N -3.129 119.795 122.820 0.173 0.000 2.435 45 A HA 0.147 4.467 4.320 -0.000 0.000 0.686 45 A C 1.372 179.064 177.584 0.181 0.000 0.138 45 A CA -0.160 51.926 52.037 0.082 0.000 0.024 45 A CB -1.897 17.114 19.000 0.018 0.000 3.974 45 A HN 0.342 nan 8.150 nan 0.000 0.548 46 G N 1.909 110.817 108.800 0.181 0.000 2.855 46 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.227 46 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.227 46 G C 1.798 176.786 174.900 0.146 0.000 1.245 46 G CA 2.043 47.277 45.100 0.225 0.000 0.781 46 G HN 2.212 nan 8.290 nan 0.000 0.666 47 S N 0.949 116.699 115.700 0.084 0.000 2.474 47 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 47 S C 1.898 176.519 174.600 0.036 0.000 0.997 47 S CA 1.179 59.410 58.200 0.052 0.000 0.949 47 S CB -0.149 63.069 63.200 0.030 0.000 0.766 47 S HN 0.448 nan 8.310 nan 0.000 0.517 48 N N 0.940 119.664 118.700 0.041 0.000 2.373 48 N HA 0.161 4.900 4.740 -0.000 0.000 0.181 48 N C 1.481 176.977 175.510 -0.024 0.000 1.082 48 N CA 0.162 53.218 53.050 0.010 0.000 0.885 48 N CB -0.273 38.224 38.487 0.018 0.000 0.977 48 N HN 0.198 nan 8.380 nan 0.000 0.462 49 V N 1.208 121.122 119.914 -0.000 0.000 2.250 49 V HA -0.189 3.930 4.120 -0.000 0.000 0.250 49 V C 1.622 177.619 176.094 -0.161 0.000 1.060 49 V CA 1.482 63.732 62.300 -0.084 0.000 1.030 49 V CB -0.341 31.473 31.823 -0.014 0.000 0.643 49 V HN 0.291 nan 8.190 nan 0.000 0.445 50 L N -0.233 120.958 121.223 -0.054 0.000 2.848 50 L HA 0.245 4.585 4.340 -0.000 0.000 0.240 50 L C 2.088 178.901 176.870 -0.094 0.000 1.232 50 L CA 0.023 54.865 54.840 0.004 0.000 1.031 50 L CB -0.403 41.777 42.059 0.202 0.000 1.338 50 L HN 0.222 nan 8.230 nan 0.000 0.509 51 R N 1.505 121.921 120.500 -0.139 0.000 2.081 51 R HA -0.167 4.172 4.340 -0.000 0.000 0.235 51 R C 2.300 178.517 176.300 -0.138 0.000 1.131 51 R CA 1.531 57.565 56.100 -0.109 0.000 0.960 51 R CB -0.051 30.225 30.300 -0.041 0.000 0.856 51 R HN 0.405 nan 8.270 nan 0.000 0.436 52 A N 0.556 123.200 122.820 -0.294 0.000 1.997 52 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 52 A C 1.658 178.923 177.584 -0.532 0.000 1.172 52 A CA 1.504 53.306 52.037 -0.393 0.000 0.645 52 A CB -0.764 17.821 19.000 -0.691 0.000 0.813 52 A HN 0.473 nan 8.150 nan 0.000 0.454 53 F N -0.619 119.044 119.950 -0.478 0.000 2.731 53 F HA 0.080 4.607 4.527 -0.000 0.000 0.304 53 F C 1.986 177.505 175.800 -0.468 0.000 1.133 53 F CA 0.576 57.993 58.000 -0.971 0.000 1.380 53 F CB -0.036 38.445 39.000 -0.864 0.000 1.079 53 F HN 0.047 nan 8.300 nan 0.000 0.550 54 T N -0.557 113.915 114.554 -0.137 0.000 3.035 54 T HA 0.058 4.408 4.350 -0.000 0.000 0.259 54 T C 0.427 175.035 174.700 -0.153 0.000 1.078 54 T CA 0.464 62.458 62.100 -0.177 0.000 1.132 54 T CB -0.161 68.490 68.868 -0.362 0.000 0.900 54 T HN -0.088 nan 8.240 nan 0.000 0.480 55 F N 1.818 121.854 119.950 0.144 0.000 2.375 55 F HA 0.357 4.884 4.527 -0.000 0.000 0.333 55 F C -2.156 173.896 175.800 0.421 0.000 1.104 55 F CA -2.991 55.140 58.000 0.217 0.000 1.149 55 F CB 0.030 39.127 39.000 0.160 0.000 1.190 55 F HN -0.198 nan 8.300 nan 0.000 0.533 56 P HA -0.156 nan 4.420 nan 0.000 0.259 56 P C 0.382 177.920 177.300 0.396 0.000 1.163 56 P CA 0.545 63.877 63.100 0.386 0.000 0.760 56 P CB 0.179 32.018 31.700 0.232 0.000 0.762 57 F N 5.280 125.218 119.950 -0.021 0.000 2.060 57 F HA -0.194 4.333 4.527 -0.000 0.000 0.295 57 F C 1.895 177.517 175.800 -0.296 0.000 1.120 57 F CA 1.931 59.559 58.000 -0.621 0.000 1.205 57 F CB -0.446 37.865 39.000 -1.148 0.000 0.986 57 F HN 0.342 nan 8.300 nan 0.000 0.470 58 D N -0.489 119.841 120.400 -0.116 0.000 2.315 58 D HA -0.297 4.342 4.640 -0.000 0.000 0.211 58 D C 1.490 177.690 176.300 -0.167 0.000 0.977 58 D CA 1.509 55.410 54.000 -0.165 0.000 0.894 58 D CB -1.275 39.525 40.800 -0.001 0.000 0.910 58 D HN 0.571 nan 8.370 nan 0.000 0.490 59 N N -0.005 118.639 118.700 -0.094 0.000 2.392 59 N HA -0.015 4.725 4.740 -0.000 0.000 0.177 59 N C 0.072 175.535 175.510 -0.078 0.000 1.066 59 N CA -0.132 52.889 53.050 -0.048 0.000 0.895 59 N CB 0.695 39.202 38.487 0.033 0.000 0.988 59 N HN -0.109 nan 8.380 nan 0.000 0.457 60 V N 1.756 121.603 119.914 -0.111 0.000 2.617 60 V HA -0.062 4.058 4.120 -0.000 0.000 0.304 60 V C 1.075 177.089 176.094 -0.133 0.000 1.040 60 V CA 0.988 63.231 62.300 -0.094 0.000 1.149 60 V CB 1.010 32.779 31.823 -0.090 0.000 0.914 60 V HN 0.325 nan 8.190 nan 0.000 0.487 61 R N 2.506 122.942 120.500 -0.106 0.000 2.556 61 R HA 0.378 4.718 4.340 -0.000 0.000 0.276 61 R C -0.987 175.263 176.300 -0.083 0.000 0.931 61 R CA 0.028 56.065 56.100 -0.105 0.000 1.061 61 R CB 1.378 31.609 30.300 -0.115 0.000 1.432 61 R HN 0.529 nan 8.270 nan 0.000 0.547 62 V N 1.890 121.761 119.914 -0.071 0.000 2.711 62 V HA 0.277 4.397 4.120 -0.000 0.000 0.304 62 V C -1.384 174.701 176.094 -0.015 0.000 1.097 62 V CA -0.937 61.340 62.300 -0.039 0.000 0.906 62 V CB 2.231 34.040 31.823 -0.023 0.000 1.015 62 V HN -0.008 nan 8.190 nan 0.000 0.427 63 L N 6.476 127.690 121.223 -0.016 0.000 2.275 63 L HA 0.661 5.000 4.340 -0.000 0.000 0.288 63 L C -0.589 176.246 176.870 -0.059 0.000 1.046 63 L CA 0.296 55.135 54.840 -0.001 0.000 0.805 63 L CB 0.920 42.988 42.059 0.015 0.000 1.193 63 L HN 0.579 nan 8.230 nan 0.000 0.426 64 I N 6.896 127.443 120.570 -0.040 0.000 2.405 64 I HA 0.251 4.421 4.170 -0.000 0.000 0.280 64 I C -0.471 175.650 176.117 0.007 0.000 1.027 64 I CA -0.815 60.410 61.300 -0.124 0.000 1.161 64 I CB 1.650 39.590 38.000 -0.101 0.000 1.300 64 I HN 0.457 nan 8.210 nan 0.000 0.463 65 V N 5.962 125.864 119.914 -0.020 0.000 2.465 65 V HA 0.816 4.936 4.120 -0.000 0.000 0.279 65 V C 0.394 176.529 176.094 0.068 0.000 1.045 65 V CA 0.185 62.496 62.300 0.019 0.000 0.938 65 V CB 1.100 32.930 31.823 0.012 0.000 0.986 65 V HN 0.722 nan 8.190 nan 0.000 0.467 66 G N 4.268 113.020 108.800 -0.080 0.000 2.753 66 G HA2 0.488 4.448 3.960 -0.000 0.000 0.285 66 G HA3 0.488 4.448 3.960 -0.000 0.000 0.285 66 G C -0.329 174.461 174.900 -0.183 0.000 1.344 66 G CA -0.466 44.448 45.100 -0.310 0.000 1.050 66 G HN 0.779 nan 8.290 nan 0.000 0.532 67 Q N -0.959 118.709 119.800 -0.221 0.000 2.461 67 Q HA 0.169 4.509 4.340 -0.000 0.000 0.519 67 Q C 0.105 176.008 176.000 -0.163 0.000 1.052 67 Q CA 0.089 55.814 55.803 -0.129 0.000 0.623 67 Q CB 0.036 28.724 28.738 -0.083 0.000 4.186 67 Q HN 0.719 nan 8.270 nan 0.000 0.313 68 D N 0.407 120.708 120.400 -0.165 0.000 2.442 68 D HA 0.336 4.976 4.640 -0.000 0.000 0.254 68 D C -2.531 173.615 176.300 -0.257 0.000 1.069 68 D CA -1.902 51.999 54.000 -0.166 0.000 1.017 68 D CB 0.213 40.967 40.800 -0.078 0.000 1.172 68 D HN -0.078 nan 8.370 nan 0.000 0.561 69 P HA 0.108 nan 4.420 nan 0.000 0.272 69 P C -0.634 176.556 177.300 -0.183 0.000 1.240 69 P CA -0.193 62.763 63.100 -0.240 0.000 0.791 69 P CB 0.004 31.623 31.700 -0.135 0.000 0.978 70 Y N 1.660 121.934 120.300 -0.044 0.000 2.717 70 Y HA -0.024 4.526 4.550 -0.000 0.000 0.330 70 Y C -0.627 175.250 175.900 -0.038 0.000 1.217 70 Y CA -0.904 57.190 58.100 -0.009 0.000 1.506 70 Y CB -0.870 37.633 38.460 0.073 0.000 1.268 70 Y HN 0.450 nan 8.280 nan 0.000 0.561 71 P HA -0.152 nan 4.420 nan 0.000 0.216 71 P C 0.556 177.833 177.300 -0.038 0.000 1.150 71 P CA 1.277 64.388 63.100 0.019 0.000 0.837 71 P CB 0.065 31.775 31.700 0.017 0.000 0.786 72 T N 0.429 114.910 114.554 -0.121 0.000 2.780 72 T HA 0.337 4.687 4.350 -0.000 0.000 0.294 72 T C -2.613 171.929 174.700 -0.264 0.000 0.949 72 T CA -2.235 59.697 62.100 -0.282 0.000 1.074 72 T CB 0.186 68.726 68.868 -0.547 0.000 0.910 72 T HN -0.170 nan 8.240 nan 0.000 0.501 73 P HA 0.198 nan 4.420 nan 0.000 0.263 73 P C 1.010 178.314 177.300 0.006 0.000 1.175 73 P CA 1.175 64.242 63.100 -0.055 0.000 0.761 73 P CB 0.198 31.870 31.700 -0.047 0.000 0.794 74 G N 1.400 110.241 108.800 0.068 0.000 2.179 74 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.260 74 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.260 74 G C 0.893 175.938 174.900 0.240 0.000 0.977 74 G CA 0.263 45.441 45.100 0.131 0.000 0.641 74 G HN 0.681 nan 8.290 nan 0.000 0.533 75 H N 0.200 119.283 119.070 0.021 0.000 2.355 75 H HA 0.469 5.025 4.556 -0.000 0.000 0.312 75 H C 2.167 177.555 175.328 0.100 0.000 1.051 75 H CA 0.122 56.178 56.048 0.014 0.000 1.389 75 H CB 0.163 29.895 29.762 -0.051 0.000 1.455 75 H HN 0.590 nan 8.280 nan 0.000 0.575 76 A N 1.500 124.506 122.820 0.310 0.000 2.565 76 A HA 0.096 4.415 4.320 -0.000 0.000 0.237 76 A C 0.880 178.540 177.584 0.127 0.000 1.053 76 A CA 0.428 52.601 52.037 0.226 0.000 0.755 76 A CB 0.346 19.422 19.000 0.125 0.000 0.980 76 A HN 0.292 nan 8.150 nan 0.000 0.506 77 V N 2.230 122.199 119.914 0.092 0.000 3.337 77 V HA 0.478 4.598 4.120 -0.000 0.000 0.307 77 V C 1.291 177.401 176.094 0.026 0.000 1.505 77 V CA 1.222 63.558 62.300 0.059 0.000 1.072 77 V CB -0.250 31.612 31.823 0.065 0.000 0.929 77 V HN 2.160 nan 8.190 nan 0.000 0.455 78 G N 1.001 109.795 108.800 -0.010 0.000 2.194 78 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.236 78 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.236 78 G C -0.051 174.792 174.900 -0.094 0.000 0.987 78 G CA 0.272 45.336 45.100 -0.060 0.000 0.635 78 G HN 0.515 nan 8.290 nan 0.000 0.520 79 L N 1.364 122.556 121.223 -0.051 0.000 2.386 79 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 79 L C 0.575 177.412 176.870 -0.056 0.000 0.993 79 L CA -1.106 53.707 54.840 -0.046 0.000 0.819 79 L CB 2.055 44.128 42.059 0.024 0.000 1.294 79 L HN 0.091 nan 8.230 nan 0.000 0.414 80 S N 1.536 117.184 115.700 -0.086 0.000 2.643 80 S HA 0.006 4.476 4.470 -0.000 0.000 0.310 80 S C 0.751 175.374 174.600 0.039 0.000 1.253 80 S CA 0.215 58.312 58.200 -0.171 0.000 1.047 80 S CB -0.276 62.914 63.200 -0.016 0.000 0.767 80 S HN 0.664 nan 8.310 nan 0.000 0.498 81 F N -0.794 119.127 119.950 -0.048 0.000 2.699 81 F HA -0.304 4.223 4.527 -0.000 0.000 0.530 81 F C 1.437 177.366 175.800 0.215 0.000 0.522 81 F CA 1.247 59.297 58.000 0.084 0.000 0.781 81 F CB -1.648 37.427 39.000 0.125 0.000 1.596 81 F HN 0.593 nan 8.300 nan 0.000 0.259 82 S N 0.331 116.189 115.700 0.264 0.000 2.585 82 S HA 0.556 5.026 4.470 -0.000 0.000 0.273 82 S C -0.116 174.578 174.600 0.157 0.000 1.339 82 S CA -0.040 58.232 58.200 0.120 0.000 1.028 82 S CB 1.020 64.249 63.200 0.048 0.000 0.906 82 S HN 0.638 nan 8.310 nan 0.000 0.528 83 V N 1.146 121.069 119.914 0.015 0.000 3.102 83 V HA 0.955 5.074 4.120 -0.000 0.000 0.312 83 V C 0.071 176.151 176.094 -0.024 0.000 1.135 83 V CA -1.046 61.241 62.300 -0.021 0.000 1.022 83 V CB 0.958 32.686 31.823 -0.159 0.000 1.056 83 V HN 1.100 nan 8.190 nan 0.000 0.436 84 A N 2.001 124.808 122.820 -0.022 0.000 2.477 84 A HA 0.577 4.897 4.320 -0.000 0.000 0.246 84 A C -1.280 176.305 177.584 0.001 0.000 1.078 84 A CA -0.873 51.163 52.037 -0.003 0.000 0.770 84 A CB -0.182 18.823 19.000 0.009 0.000 1.011 84 A HN 0.839 nan 8.150 nan 0.000 0.494 85 P HA -0.219 nan 4.420 nan 0.000 0.217 85 P C 0.830 178.157 177.300 0.045 0.000 1.148 85 P CA 1.751 64.871 63.100 0.034 0.000 0.834 85 P CB 0.062 31.773 31.700 0.018 0.000 0.783 86 D N -0.989 119.424 120.400 0.020 0.000 2.269 86 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 86 D C 0.417 176.716 176.300 -0.003 0.000 0.963 86 D CA 0.488 54.494 54.000 0.010 0.000 0.864 86 D CB -0.987 39.816 40.800 0.006 0.000 0.936 86 D HN 0.008 nan 8.370 nan 0.000 0.505 87 V N 1.687 121.589 119.914 -0.020 0.000 2.421 87 V HA 0.091 4.211 4.120 -0.000 0.000 0.271 87 V C 1.393 177.478 176.094 -0.014 0.000 1.031 87 V CA -0.183 62.059 62.300 -0.097 0.000 1.032 87 V CB 0.864 32.510 31.823 -0.296 0.000 1.009 87 V HN 0.007 nan 8.190 nan 0.000 0.477 88 R N 6.802 127.259 120.500 -0.071 0.000 2.072 88 R HA 0.232 4.571 4.340 -0.000 0.000 0.214 88 R C -1.598 174.526 176.300 -0.293 0.000 1.168 88 R CA 0.329 56.342 56.100 -0.145 0.000 1.020 88 R CB -0.614 29.607 30.300 -0.132 0.000 0.914 88 R HN 0.583 nan 8.270 nan 0.000 0.449 89 P HA 0.134 nan 4.420 nan 0.000 0.274 89 P C -1.181 176.047 177.300 -0.120 0.000 1.470 89 P CA -0.371 62.589 63.100 -0.234 0.000 1.001 89 P CB -0.448 31.180 31.700 -0.120 0.000 1.332 90 W N 3.996 125.255 121.300 -0.069 0.000 2.237 90 W HA 0.539 5.199 4.660 -0.000 0.000 0.335 90 W C -2.498 173.959 176.519 -0.103 0.000 1.230 90 W CA -3.677 53.593 57.345 -0.126 0.000 1.253 90 W CB -1.668 27.730 29.460 -0.103 0.000 1.129 90 W HN 0.211 nan 8.180 nan 0.000 0.590 91 P HA -0.118 nan 4.420 nan 0.000 0.257 91 P C 1.147 178.542 177.300 0.158 0.000 1.162 91 P CA 0.276 63.412 63.100 0.060 0.000 0.762 91 P CB 0.396 32.034 31.700 -0.104 0.000 0.753 92 R N 2.095 122.683 120.500 0.146 0.000 2.103 92 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 92 R C 2.056 178.408 176.300 0.087 0.000 1.142 92 R CA 1.596 57.780 56.100 0.140 0.000 0.960 92 R CB -1.094 29.270 30.300 0.107 0.000 0.858 92 R HN 0.455 nan 8.270 nan 0.000 0.439 93 S N 1.424 117.175 115.700 0.084 0.000 2.369 93 S HA -0.193 4.276 4.470 -0.000 0.000 0.225 93 S C 1.911 176.427 174.600 -0.140 0.000 1.043 93 S CA 1.586 59.789 58.200 0.005 0.000 1.074 93 S CB -0.406 62.928 63.200 0.224 0.000 0.962 93 S HN 0.238 nan 8.310 nan 0.000 0.433 94 L N 1.636 122.818 121.223 -0.068 0.000 2.079 94 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 94 L C 2.214 178.819 176.870 -0.442 0.000 1.081 94 L CA 1.887 56.523 54.840 -0.341 0.000 0.752 94 L CB -1.020 40.831 42.059 -0.348 0.000 0.896 94 L HN 0.248 nan 8.230 nan 0.000 0.433 95 A N -0.089 122.691 122.820 -0.066 0.000 1.841 95 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 95 A C 2.101 179.803 177.584 0.196 0.000 1.199 95 A CA 1.954 54.125 52.037 0.223 0.000 0.621 95 A CB -0.948 18.290 19.000 0.397 0.000 0.835 95 A HN 0.593 nan 8.150 nan 0.000 0.445 96 N N 0.323 119.098 118.700 0.125 0.000 2.061 96 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 96 N C 1.666 177.292 175.510 0.192 0.000 1.030 96 N CA 1.797 54.965 53.050 0.197 0.000 0.856 96 N CB -0.675 37.767 38.487 -0.075 0.000 1.023 96 N HN 0.598 nan 8.380 nan 0.000 0.424 97 I N 0.503 120.987 120.570 -0.144 0.000 2.087 97 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 97 I C 1.904 178.250 176.117 0.380 0.000 1.054 97 I CA 1.277 62.552 61.300 -0.042 0.000 1.311 97 I CB -0.440 37.320 38.000 -0.400 0.000 1.024 97 I HN -0.023 nan 8.210 nan 0.000 0.402 98 F N 1.146 121.182 119.950 0.144 0.000 2.154 98 F HA -0.271 4.256 4.527 -0.000 0.000 0.301 98 F C 2.400 178.402 175.800 0.337 0.000 1.087 98 F CA 1.351 59.430 58.000 0.131 0.000 1.274 98 F CB -1.114 37.842 39.000 -0.073 0.000 1.009 98 F HN 0.195 nan 8.300 nan 0.000 0.485 99 D N -0.159 120.560 120.400 0.530 0.000 2.078 99 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 99 D C 2.208 178.764 176.300 0.425 0.000 0.990 99 D CA 1.412 55.673 54.000 0.435 0.000 0.827 99 D CB -0.514 40.534 40.800 0.412 0.000 0.975 99 D HN 0.159 nan 8.370 nan 0.000 0.451 100 E N 0.253 120.772 120.200 0.530 0.000 2.147 100 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 100 E C 2.063 178.883 176.600 0.367 0.000 1.005 100 E CA 1.032 57.632 56.400 0.334 0.000 0.810 100 E CB -0.619 29.076 29.700 -0.008 0.000 0.736 100 E HN 0.467 nan 8.360 nan 0.000 0.460 101 Y N 0.886 121.460 120.300 0.456 0.000 2.097 101 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 101 Y C 2.427 178.420 175.900 0.155 0.000 1.152 101 Y CA 3.127 61.448 58.100 0.370 0.000 1.136 101 Y CB -1.079 37.527 38.460 0.243 0.000 0.975 101 Y HN 0.205 nan 8.280 nan 0.000 0.498 102 T N -1.169 113.517 114.554 0.219 0.000 2.867 102 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 102 T C 2.054 176.733 174.700 -0.036 0.000 1.057 102 T CA 1.138 63.251 62.100 0.022 0.000 1.136 102 T CB -1.065 67.902 68.868 0.165 0.000 0.874 102 T HN 0.456 nan 8.240 nan 0.000 0.466 103 A N 2.368 125.207 122.820 0.032 0.000 1.845 103 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 103 A C 2.244 179.788 177.584 -0.067 0.000 1.195 103 A CA 1.912 53.940 52.037 -0.015 0.000 0.616 103 A CB -1.231 17.772 19.000 0.005 0.000 0.832 103 A HN 0.506 nan 8.150 nan 0.000 0.443 104 D N -0.248 120.120 120.400 -0.053 0.000 2.106 104 D HA -0.086 4.554 4.640 -0.000 0.000 0.191 104 D C 0.739 176.927 176.300 -0.187 0.000 0.997 104 D CA 1.051 54.998 54.000 -0.089 0.000 0.834 104 D CB -0.208 40.586 40.800 -0.009 0.000 0.956 104 D HN 0.400 nan 8.370 nan 0.000 0.448 105 L N -1.259 119.760 121.223 -0.339 0.000 2.352 105 L HA 0.483 4.823 4.340 -0.000 0.000 0.269 105 L C 1.782 178.325 176.870 -0.545 0.000 1.034 105 L CA -0.468 54.026 54.840 -0.577 0.000 0.806 105 L CB 1.662 43.126 42.059 -0.992 0.000 1.244 105 L HN -0.108 nan 8.230 nan 0.000 0.447 106 G N -0.112 108.369 108.800 -0.531 0.000 2.708 106 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.210 106 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.210 106 G C 0.421 175.263 174.900 -0.096 0.000 1.141 106 G CA 0.001 44.954 45.100 -0.244 0.000 0.788 106 G HN 0.445 nan 8.290 nan 0.000 0.531 107 Y N 0.799 121.011 120.300 -0.147 0.000 2.457 107 Y HA 0.225 4.775 4.550 -0.000 0.000 0.341 107 Y C -1.551 174.341 175.900 -0.013 0.000 1.240 107 Y CA -2.314 55.731 58.100 -0.091 0.000 1.437 107 Y CB 0.509 38.875 38.460 -0.156 0.000 1.328 107 Y HN 0.018 nan 8.280 nan 0.000 0.588 108 P HA 0.077 nan 4.420 nan 0.000 0.276 108 P C -0.944 176.470 177.300 0.190 0.000 1.244 108 P CA -0.657 62.534 63.100 0.152 0.000 0.801 108 P CB 0.685 32.440 31.700 0.091 0.000 1.006 109 L N 3.619 124.921 121.223 0.131 0.000 2.540 109 L HA 0.177 4.517 4.340 -0.000 0.000 0.276 109 L C -2.097 174.724 176.870 -0.082 0.000 1.212 109 L CA -1.108 53.772 54.840 0.067 0.000 0.893 109 L CB -1.077 41.043 42.059 0.103 0.000 1.138 109 L HN 0.326 nan 8.230 nan 0.000 0.491 110 P HA 0.062 nan 4.420 nan 0.000 0.269 110 P C 0.098 177.284 177.300 -0.190 0.000 1.211 110 P CA 0.106 62.883 63.100 -0.539 0.000 0.781 110 P CB 0.527 31.389 31.700 -1.397 0.000 0.877 111 S N -0.045 115.590 115.700 -0.109 0.000 2.458 111 S HA 0.009 4.479 4.470 -0.000 0.000 0.223 111 S C 0.658 175.394 174.600 0.226 0.000 1.019 111 S CA 0.759 58.993 58.200 0.057 0.000 0.937 111 S CB -0.611 62.594 63.200 0.009 0.000 0.788 111 S HN 0.729 nan 8.310 nan 0.000 0.511 112 N N -1.169 117.591 118.700 0.101 0.000 2.853 112 N HA 0.465 5.205 4.740 -0.000 0.000 0.258 112 N C 0.056 175.428 175.510 -0.230 0.000 1.444 112 N CA -0.536 52.668 53.050 0.257 0.000 0.837 112 N CB 0.315 38.897 38.487 0.158 0.000 1.489 112 N HN -0.099 nan 8.380 nan 0.000 0.529 113 G N -1.266 107.395 108.800 -0.230 0.000 3.332 113 G HA2 0.016 3.976 3.960 -0.000 0.000 0.242 113 G HA3 0.016 3.976 3.960 -0.000 0.000 0.242 113 G C -0.579 174.211 174.900 -0.183 0.000 1.276 113 G CA -0.005 44.891 45.100 -0.341 0.000 0.988 113 G HN 0.674 nan 8.290 nan 0.000 0.517 114 D N 0.290 120.602 120.400 -0.148 0.000 2.347 114 D HA 0.252 4.892 4.640 -0.000 0.000 0.235 114 D C 0.838 177.004 176.300 -0.223 0.000 1.149 114 D CA -0.627 53.293 54.000 -0.133 0.000 0.850 114 D CB 1.278 42.029 40.800 -0.081 0.000 1.061 114 D HN -0.121 nan 8.370 nan 0.000 0.487 115 L N 3.334 124.427 121.223 -0.217 0.000 2.640 115 L HA 0.119 4.459 4.340 -0.000 0.000 0.230 115 L C 2.176 178.953 176.870 -0.154 0.000 1.123 115 L CA 0.330 54.972 54.840 -0.330 0.000 0.900 115 L CB -0.426 41.475 42.059 -0.264 0.000 1.146 115 L HN 0.434 nan 8.230 nan 0.000 0.484 116 T N 0.896 115.396 114.554 -0.091 0.000 2.620 116 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 116 T C -0.471 174.183 174.700 -0.075 0.000 1.044 116 T CA 1.990 64.063 62.100 -0.045 0.000 1.161 116 T CB -1.236 67.648 68.868 0.026 0.000 0.862 116 T HN 0.265 nan 8.240 nan 0.000 0.438 117 P HA -0.143 nan 4.420 nan 0.000 0.216 117 P C 1.047 178.390 177.300 0.072 0.000 1.150 117 P CA 1.249 64.342 63.100 -0.011 0.000 0.843 117 P CB -0.273 31.419 31.700 -0.013 0.000 0.787 118 W N 0.649 121.901 121.300 -0.079 0.000 2.338 118 W HA -0.005 4.655 4.660 -0.000 0.000 0.304 118 W C 2.787 179.178 176.519 -0.213 0.000 1.212 118 W CA 1.000 58.290 57.345 -0.092 0.000 1.264 118 W CB -1.873 27.625 29.460 0.062 0.000 1.142 118 W HN 0.011 nan 8.180 nan 0.000 0.512 119 A N 0.651 123.430 122.820 -0.070 0.000 1.902 119 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 119 A C 1.869 178.992 177.584 -0.770 0.000 1.181 119 A CA 1.776 53.535 52.037 -0.464 0.000 0.623 119 A CB -1.009 17.560 19.000 -0.718 0.000 0.818 119 A HN 0.522 nan 8.150 nan 0.000 0.443 120 Q N -1.027 118.383 119.800 -0.651 0.000 2.387 120 Q HA 0.115 4.455 4.340 -0.000 0.000 0.211 120 Q C 0.660 176.603 176.000 -0.095 0.000 0.952 120 Q CA 0.362 55.985 55.803 -0.301 0.000 0.957 120 Q CB -0.096 28.646 28.738 0.007 0.000 1.002 120 Q HN 0.626 nan 8.270 nan 0.000 0.502 121 R N -0.424 120.000 120.500 -0.128 0.000 2.565 121 R HA 0.224 4.563 4.340 -0.000 0.000 0.347 121 R C 0.470 176.685 176.300 -0.142 0.000 1.010 121 R CA 0.330 56.365 56.100 -0.109 0.000 1.126 121 R CB 1.227 31.451 30.300 -0.126 0.000 1.331 121 R HN 0.433 nan 8.270 nan 0.000 0.552 122 G N 0.637 109.370 108.800 -0.111 0.000 2.159 122 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 122 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 122 G C 0.027 174.861 174.900 -0.110 0.000 0.986 122 G CA -0.201 44.849 45.100 -0.084 0.000 0.651 122 G HN 0.110 nan 8.290 nan 0.000 0.523 123 V N 2.103 121.929 119.914 -0.146 0.000 2.356 123 V HA 0.461 4.580 4.120 -0.000 0.000 0.258 123 V C 0.721 176.816 176.094 0.002 0.000 1.065 123 V CA -0.377 61.866 62.300 -0.094 0.000 0.935 123 V CB 1.104 32.850 31.823 -0.130 0.000 1.061 123 V HN 0.498 nan 8.190 nan 0.000 0.484 124 L N 7.552 128.801 121.223 0.042 0.000 2.385 124 L HA 0.312 4.652 4.340 -0.000 0.000 0.281 124 L C 0.104 177.011 176.870 0.060 0.000 1.106 124 L CA 0.454 55.342 54.840 0.080 0.000 0.856 124 L CB 0.193 42.360 42.059 0.180 0.000 1.186 124 L HN 0.525 nan 8.230 nan 0.000 0.453 125 L N 6.669 127.920 121.223 0.046 0.000 2.423 125 L HA 0.216 4.556 4.340 -0.000 0.000 0.249 125 L C -0.298 176.539 176.870 -0.056 0.000 1.276 125 L CA -0.402 54.477 54.840 0.065 0.000 1.199 125 L CB 0.029 42.168 42.059 0.133 0.000 1.407 125 L HN 0.528 nan 8.230 nan 0.000 0.410 126 L N 2.242 123.425 121.223 -0.067 0.000 2.278 126 L HA 0.348 4.688 4.340 -0.000 0.000 0.287 126 L C 0.234 177.024 176.870 -0.134 0.000 1.072 126 L CA 0.201 54.951 54.840 -0.150 0.000 0.819 126 L CB 0.438 42.448 42.059 -0.082 0.000 1.176 126 L HN 0.304 nan 8.230 nan 0.000 0.435 127 N N 3.522 122.099 118.700 -0.206 0.000 2.503 127 N HA 0.218 4.957 4.740 -0.000 0.000 0.267 127 N C 0.910 176.339 175.510 -0.135 0.000 1.214 127 N CA -0.308 52.616 53.050 -0.209 0.000 0.959 127 N CB 1.181 39.504 38.487 -0.274 0.000 1.142 127 N HN 0.528 nan 8.380 nan 0.000 0.455 128 R N 0.276 120.724 120.500 -0.087 0.000 2.073 128 R HA 0.086 4.426 4.340 -0.000 0.000 0.229 128 R C -0.118 176.184 176.300 0.005 0.000 1.120 128 R CA 0.765 56.859 56.100 -0.011 0.000 0.967 128 R CB 0.123 30.430 30.300 0.012 0.000 0.862 128 R HN 0.290 nan 8.270 nan 0.000 0.436 129 V N 1.788 121.673 119.914 -0.048 0.000 2.448 129 V HA 0.178 4.298 4.120 -0.000 0.000 0.295 129 V C 1.059 176.988 176.094 -0.275 0.000 1.025 129 V CA -0.280 62.003 62.300 -0.028 0.000 0.859 129 V CB 2.050 33.922 31.823 0.081 0.000 0.988 129 V HN 0.159 nan 8.190 nan 0.000 0.431 130 L N 3.657 124.443 121.223 -0.728 0.000 2.592 130 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 130 L C 0.921 177.405 176.870 -0.645 0.000 1.127 130 L CA 0.536 54.828 54.840 -0.913 0.000 0.884 130 L CB 0.035 41.218 42.059 -1.460 0.000 1.065 130 L HN 0.901 nan 8.230 nan 0.000 0.457 131 T N -3.644 110.692 114.554 -0.362 0.000 2.787 131 T HA 0.681 5.031 4.350 -0.000 0.000 0.297 131 T C -0.878 173.713 174.700 -0.181 0.000 1.221 131 T CA -0.769 61.294 62.100 -0.062 0.000 1.006 131 T CB 2.748 71.771 68.868 0.259 0.000 1.328 131 T HN -0.235 nan 8.240 nan 0.000 0.509 132 V N -0.007 119.637 119.914 -0.450 0.000 3.106 132 V HA 0.660 4.780 4.120 -0.000 0.000 0.280 132 V C -1.219 174.619 176.094 -0.426 0.000 1.525 132 V CA -1.003 60.904 62.300 -0.655 0.000 0.999 132 V CB 2.228 33.922 31.823 -0.215 0.000 1.186 132 V HN 1.297 nan 8.190 nan 0.000 0.448 133 R N 6.143 126.490 120.500 -0.255 0.000 2.489 133 R HA 0.414 4.754 4.340 -0.000 0.000 0.287 133 R C -2.515 173.781 176.300 -0.008 0.000 1.053 133 R CA -0.884 55.225 56.100 0.014 0.000 1.036 133 R CB 0.826 31.207 30.300 0.136 0.000 0.966 133 R HN 0.540 nan 8.270 nan 0.000 0.432 134 P HA -0.094 nan 4.420 nan 0.000 0.263 134 P C -0.309 176.985 177.300 -0.009 0.000 1.168 134 P CA 0.921 64.011 63.100 -0.017 0.000 0.759 134 P CB 0.564 32.251 31.700 -0.021 0.000 0.782 135 S N 0.210 115.899 115.700 -0.019 0.000 2.675 135 S HA -0.265 4.205 4.470 -0.000 0.000 0.258 135 S C 0.370 174.972 174.600 0.004 0.000 1.282 135 S CA 1.605 59.797 58.200 -0.013 0.000 1.471 135 S CB -2.114 61.079 63.200 -0.012 0.000 1.848 135 S HN 0.663 nan 8.310 nan 0.000 0.655 136 N N 2.501 121.210 118.700 0.014 0.000 3.044 136 N HA 0.351 5.091 4.740 -0.000 0.000 0.254 136 N C -2.649 172.880 175.510 0.031 0.000 1.253 136 N CA -1.408 51.661 53.050 0.031 0.000 0.944 136 N CB 0.857 39.377 38.487 0.054 0.000 1.217 136 N HN 0.320 nan 8.380 nan 0.000 0.498 137 P HA -0.030 nan 4.420 nan 0.000 0.268 137 P C 0.410 177.728 177.300 0.030 0.000 1.208 137 P CA 0.360 63.468 63.100 0.014 0.000 0.777 137 P CB 0.924 32.631 31.700 0.012 0.000 0.875 138 A N 1.754 124.590 122.820 0.027 0.000 3.408 138 A HA -0.273 4.047 4.320 -0.000 0.000 0.269 138 A C 1.829 179.479 177.584 0.109 0.000 1.124 138 A CA 1.844 53.914 52.037 0.054 0.000 0.999 138 A CB -3.002 16.019 19.000 0.036 0.000 1.067 138 A HN 0.685 nan 8.150 nan 0.000 0.815 139 S N -1.578 114.203 115.700 0.134 0.000 2.493 139 S HA -0.180 4.289 4.470 -0.000 0.000 0.243 139 S C 1.119 175.943 174.600 0.372 0.000 0.991 139 S CA 1.560 59.892 58.200 0.219 0.000 0.957 139 S CB -0.746 62.594 63.200 0.233 0.000 0.756 139 S HN 0.846 nan 8.310 nan 0.000 0.521 140 H N -0.062 119.090 119.070 0.137 0.000 2.893 140 H HA 0.314 4.870 4.556 -0.000 0.000 0.270 140 H C 0.748 176.152 175.328 0.127 0.000 1.095 140 H CA -0.669 55.489 56.048 0.183 0.000 1.186 140 H CB 0.464 30.409 29.762 0.305 0.000 1.562 140 H HN 0.318 nan 8.280 nan 0.000 0.536 141 R N 0.657 121.273 120.500 0.192 0.000 2.640 141 R HA -0.009 4.331 4.340 -0.000 0.000 0.270 141 R C 1.037 177.368 176.300 0.053 0.000 1.024 141 R CA 1.263 57.432 56.100 0.115 0.000 1.085 141 R CB 0.133 30.479 30.300 0.078 0.000 0.963 141 R HN 0.505 nan 8.270 nan 0.000 0.426 142 G N 3.262 112.085 108.800 0.038 0.000 2.220 142 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.269 142 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.269 142 G C 0.720 175.570 174.900 -0.083 0.000 0.977 142 G CA 0.801 45.894 45.100 -0.012 0.000 0.634 142 G HN 0.642 nan 8.290 nan 0.000 0.539 143 K N 0.428 120.749 120.400 -0.131 0.000 2.569 143 K HA 0.420 4.740 4.320 -0.000 0.000 0.193 143 K C 1.841 178.192 176.600 -0.416 0.000 1.026 143 K CA 1.264 57.336 56.287 -0.358 0.000 1.093 143 K CB -0.392 31.762 32.500 -0.577 0.000 0.849 143 K HN 1.377 nan 8.250 nan 0.000 0.509 144 G N -1.406 107.264 108.800 -0.217 0.000 2.192 144 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.193 144 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.193 144 G C 0.767 175.588 174.900 -0.132 0.000 0.999 144 G CA -0.069 44.915 45.100 -0.194 0.000 0.659 144 G HN 0.397 nan 8.290 nan 0.000 0.503 145 W N 0.725 122.023 121.300 -0.003 0.000 2.418 145 W HA 0.251 4.910 4.660 -0.000 0.000 0.292 145 W C 2.358 178.903 176.519 0.044 0.000 1.213 145 W CA 1.067 58.435 57.345 0.039 0.000 1.283 145 W CB 0.114 29.610 29.460 0.058 0.000 1.119 145 W HN 0.325 nan 8.180 nan 0.000 0.542 146 E N 0.608 120.964 120.200 0.261 0.000 2.086 146 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 146 E C 2.217 178.904 176.600 0.145 0.000 1.012 146 E CA 2.194 58.694 56.400 0.167 0.000 0.812 146 E CB -0.875 28.887 29.700 0.102 0.000 0.743 146 E HN 0.221 nan 8.360 nan 0.000 0.453 147 A N 0.345 123.230 122.820 0.108 0.000 1.908 147 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 147 A C 2.473 180.123 177.584 0.111 0.000 1.181 147 A CA 1.740 53.823 52.037 0.078 0.000 0.627 147 A CB -0.777 18.239 19.000 0.027 0.000 0.818 147 A HN 0.149 nan 8.150 nan 0.000 0.445 148 V N 0.484 120.501 119.914 0.172 0.000 2.229 148 V HA -0.261 3.859 4.120 -0.000 0.000 0.243 148 V C 2.991 179.213 176.094 0.213 0.000 1.042 148 V CA 2.555 64.974 62.300 0.197 0.000 1.000 148 V CB -1.775 30.249 31.823 0.336 0.000 0.637 148 V HN 0.799 nan 8.190 nan 0.000 0.446 149 T N -1.408 113.309 114.554 0.271 0.000 2.737 149 T HA -0.287 4.063 4.350 -0.000 0.000 0.269 149 T C 1.650 176.478 174.700 0.213 0.000 1.040 149 T CA 1.917 64.178 62.100 0.268 0.000 1.142 149 T CB -0.536 68.450 68.868 0.197 0.000 0.861 149 T HN 0.586 nan 8.240 nan 0.000 0.456 150 E N 0.042 120.339 120.200 0.161 0.000 2.058 150 E HA -0.146 4.203 4.350 -0.000 0.000 0.194 150 E C 2.579 179.260 176.600 0.135 0.000 0.997 150 E CA 1.354 57.830 56.400 0.128 0.000 0.801 150 E CB -0.474 29.282 29.700 0.094 0.000 0.746 150 E HN 0.617 nan 8.360 nan 0.000 0.450 151 C N 0.733 120.110 119.300 0.128 0.000 2.425 151 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 151 C C 2.914 178.006 174.990 0.170 0.000 1.280 151 C CA 1.072 60.158 59.018 0.113 0.000 1.744 151 C CB -0.967 26.818 27.740 0.076 0.000 1.989 151 C HN 0.486 nan 8.230 nan 0.000 0.491 152 A N 0.525 123.495 122.820 0.249 0.000 1.908 152 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 152 A C 2.091 179.941 177.584 0.443 0.000 1.181 152 A CA 2.066 54.377 52.037 0.458 0.000 0.627 152 A CB -0.661 18.717 19.000 0.631 0.000 0.818 152 A HN 0.679 nan 8.150 nan 0.000 0.445 153 I N -1.204 119.547 120.570 0.303 0.000 2.163 153 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 153 I C 2.755 178.972 176.117 0.167 0.000 1.081 153 I CA 1.296 62.728 61.300 0.219 0.000 1.353 153 I CB -0.525 37.568 38.000 0.154 0.000 1.054 153 I HN 0.286 nan 8.210 nan 0.000 0.407 154 R N 0.977 121.561 120.500 0.139 0.000 2.113 154 R HA -0.250 4.089 4.340 -0.000 0.000 0.244 154 R C 2.440 178.810 176.300 0.117 0.000 1.142 154 R CA 1.917 58.079 56.100 0.103 0.000 0.953 154 R CB -0.729 29.619 30.300 0.081 0.000 0.860 154 R HN 0.434 nan 8.270 nan 0.000 0.438 155 A N 1.297 124.213 122.820 0.159 0.000 1.883 155 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 155 A C 2.278 180.030 177.584 0.281 0.000 1.186 155 A CA 1.316 53.470 52.037 0.195 0.000 0.624 155 A CB -0.649 18.447 19.000 0.161 0.000 0.822 155 A HN 0.213 nan 8.150 nan 0.000 0.444 156 L N -0.882 120.481 121.223 0.233 0.000 2.012 156 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 156 L C 3.158 180.023 176.870 -0.008 0.000 1.073 156 L CA 1.205 56.041 54.840 -0.005 0.000 0.748 156 L CB -0.645 41.411 42.059 -0.006 0.000 0.891 156 L HN 0.476 nan 8.230 nan 0.000 0.431 157 A N 0.045 122.890 122.820 0.041 0.000 1.917 157 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 157 A C 2.433 180.027 177.584 0.017 0.000 1.182 157 A CA 1.973 54.023 52.037 0.022 0.000 0.633 157 A CB -0.766 18.257 19.000 0.037 0.000 0.819 157 A HN 0.449 nan 8.150 nan 0.000 0.448 158 A N -0.494 122.351 122.820 0.042 0.000 2.121 158 A HA 0.032 4.351 4.320 -0.000 0.000 0.218 158 A C 1.399 178.999 177.584 0.027 0.000 1.154 158 A CA 0.394 52.454 52.037 0.038 0.000 0.679 158 A CB -0.256 18.776 19.000 0.054 0.000 0.795 158 A HN 0.614 nan 8.150 nan 0.000 0.458 159 R N -1.390 119.117 120.500 0.012 0.000 2.679 159 R HA 0.434 4.774 4.340 -0.000 0.000 0.269 159 R C 1.490 177.773 176.300 -0.027 0.000 1.076 159 R CA 0.107 56.200 56.100 -0.012 0.000 1.160 159 R CB 0.330 30.575 30.300 -0.091 0.000 1.054 159 R HN 0.177 nan 8.270 nan 0.000 0.507 160 A N 2.015 124.820 122.820 -0.025 0.000 1.877 160 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 160 A C 1.098 178.658 177.584 -0.042 0.000 1.186 160 A CA 1.443 53.464 52.037 -0.026 0.000 0.620 160 A CB -0.650 18.338 19.000 -0.020 0.000 0.822 160 A HN 0.806 nan 8.150 nan 0.000 0.443 161 A N 0.600 123.382 122.820 -0.063 0.000 2.531 161 A HA 0.448 4.767 4.320 -0.000 0.000 0.236 161 A C -2.122 175.417 177.584 -0.076 0.000 1.062 161 A CA -0.855 51.136 52.037 -0.077 0.000 0.760 161 A CB -0.561 18.372 19.000 -0.112 0.000 0.995 161 A HN 0.320 nan 8.150 nan 0.000 0.501 162 P HA 0.369 nan 4.420 nan 0.000 0.269 162 P C -0.777 176.482 177.300 -0.067 0.000 1.217 162 P CA -0.033 63.035 63.100 -0.054 0.000 0.783 162 P CB 0.454 32.127 31.700 -0.044 0.000 0.898 163 L N 2.046 123.237 121.223 -0.054 0.000 2.482 163 L HA 0.512 4.851 4.340 -0.000 0.000 0.263 163 L C -1.642 175.205 176.870 -0.037 0.000 0.957 163 L CA -0.593 54.215 54.840 -0.054 0.000 0.836 163 L CB 2.351 44.375 42.059 -0.058 0.000 1.324 163 L HN 0.039 nan 8.230 nan 0.000 0.406 164 V N 4.135 124.028 119.914 -0.034 0.000 2.376 164 V HA 0.817 4.937 4.120 -0.000 0.000 0.287 164 V C -0.036 176.035 176.094 -0.038 0.000 1.015 164 V CA -0.262 62.021 62.300 -0.027 0.000 0.834 164 V CB 1.417 33.235 31.823 -0.010 0.000 1.001 164 V HN 0.925 nan 8.190 nan 0.000 0.428 165 A N 6.926 129.718 122.820 -0.047 0.000 2.256 165 A HA 0.769 5.089 4.320 -0.000 0.000 0.317 165 A C -0.217 177.295 177.584 -0.120 0.000 1.318 165 A CA -0.473 51.524 52.037 -0.067 0.000 0.894 165 A CB 0.386 19.363 19.000 -0.039 0.000 1.165 165 A HN 1.004 nan 8.150 nan 0.000 0.525 166 I N 1.353 121.794 120.570 -0.215 0.000 2.304 166 I HA 0.540 4.710 4.170 -0.000 0.000 0.291 166 I C -1.526 174.309 176.117 -0.469 0.000 1.018 166 I CA -0.630 60.454 61.300 -0.360 0.000 1.260 166 I CB 0.820 38.526 38.000 -0.489 0.000 1.390 166 I HN 0.287 nan 8.210 nan 0.000 0.475 167 L N 8.358 129.416 121.223 -0.276 0.000 2.321 167 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 167 L C -0.650 176.224 176.870 0.008 0.000 1.050 167 L CA -0.203 54.559 54.840 -0.130 0.000 0.893 167 L CB 0.257 42.298 42.059 -0.030 0.000 1.272 167 L HN 0.591 nan 8.230 nan 0.000 0.435 168 W N 3.934 125.235 121.300 0.002 0.000 2.358 168 W HA 0.594 5.254 4.660 -0.000 0.000 0.307 168 W C 0.946 177.493 176.519 0.046 0.000 1.203 168 W CA -0.257 57.049 57.345 -0.065 0.000 1.279 168 W CB 0.678 29.954 29.460 -0.306 0.000 1.264 168 W HN 0.674 nan 8.180 nan 0.000 0.474 169 G N 2.874 111.851 108.800 0.296 0.000 2.712 169 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.683 169 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.683 169 G C 0.583 175.585 174.900 0.170 0.000 1.320 169 G CA -0.792 44.466 45.100 0.264 0.000 0.847 169 G HN 0.379 nan 8.290 nan 0.000 0.553 170 R N 0.003 120.577 120.500 0.123 0.000 2.140 170 R HA 0.076 4.416 4.340 -0.000 0.000 0.213 170 R C 2.191 178.536 176.300 0.076 0.000 1.059 170 R CA 1.506 57.657 56.100 0.085 0.000 1.000 170 R CB -0.898 29.439 30.300 0.062 0.000 0.910 170 R HN 0.783 nan 8.270 nan 0.000 0.455 171 D N 0.762 121.211 120.400 0.081 0.000 2.133 171 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 171 D C 1.716 178.058 176.300 0.070 0.000 0.997 171 D CA 1.794 55.834 54.000 0.067 0.000 0.840 171 D CB 0.112 40.951 40.800 0.065 0.000 0.947 171 D HN 0.190 nan 8.370 nan 0.000 0.452 172 A N -0.213 122.663 122.820 0.093 0.000 1.902 172 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 172 A C 2.369 179.986 177.584 0.055 0.000 1.181 172 A CA 1.984 54.066 52.037 0.076 0.000 0.623 172 A CB -0.789 18.267 19.000 0.092 0.000 0.818 172 A HN 0.286 nan 8.150 nan 0.000 0.443 173 S N -0.030 115.705 115.700 0.058 0.000 2.419 173 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 173 S C 2.019 176.641 174.600 0.037 0.000 1.019 173 S CA 1.713 59.939 58.200 0.044 0.000 0.982 173 S CB -0.799 62.430 63.200 0.047 0.000 0.789 173 S HN 0.912 nan 8.310 nan 0.000 0.490 174 T N -0.060 114.518 114.554 0.040 0.000 2.996 174 T HA -0.011 4.339 4.350 -0.000 0.000 0.271 174 T C 1.210 175.931 174.700 0.035 0.000 1.126 174 T CA 0.741 62.862 62.100 0.035 0.000 1.103 174 T CB -0.314 68.576 68.868 0.036 0.000 0.870 174 T HN 0.160 nan 8.240 nan 0.000 0.528 175 L N 0.077 121.321 121.223 0.036 0.000 2.585 175 L HA 0.448 4.788 4.340 -0.000 0.000 0.226 175 L C 2.353 179.241 176.870 0.030 0.000 1.113 175 L CA 0.564 55.426 54.840 0.037 0.000 0.876 175 L CB -0.517 41.567 42.059 0.041 0.000 1.072 175 L HN 0.238 nan 8.230 nan 0.000 0.468 176 K N 0.815 121.230 120.400 0.025 0.000 2.032 176 K HA -0.138 4.181 4.320 -0.000 0.000 0.209 176 K C -0.539 176.073 176.600 0.019 0.000 1.048 176 K CA 1.553 57.851 56.287 0.019 0.000 0.927 176 K CB -0.706 31.804 32.500 0.017 0.000 0.712 176 K HN 0.202 nan 8.250 nan 0.000 0.441 177 P HA -0.228 nan 4.420 nan 0.000 0.215 177 P C 1.444 178.757 177.300 0.022 0.000 1.157 177 P CA 1.482 64.593 63.100 0.019 0.000 0.874 177 P CB -0.151 31.561 31.700 0.020 0.000 0.790 178 M N -0.453 119.164 119.600 0.028 0.000 2.252 178 M HA -0.142 4.338 4.480 -0.000 0.000 0.257 178 M C 0.547 176.867 176.300 0.034 0.000 1.077 178 M CA 1.564 56.884 55.300 0.035 0.000 1.066 178 M CB -0.640 31.987 32.600 0.044 0.000 1.380 178 M HN -0.118 nan 8.290 nan 0.000 0.412 179 L N -1.262 119.977 121.223 0.027 0.000 2.335 179 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 179 L C 0.063 176.942 176.870 0.015 0.000 1.037 179 L CA -1.031 53.822 54.840 0.022 0.000 0.895 179 L CB 0.377 42.448 42.059 0.019 0.000 1.266 179 L HN -0.076 nan 8.230 nan 0.000 0.439 180 A N 2.905 125.734 122.820 0.015 0.000 2.544 180 A HA 0.291 4.611 4.320 -0.000 0.000 0.286 180 A C 1.353 178.941 177.584 0.005 0.000 1.274 180 A CA 0.457 52.500 52.037 0.010 0.000 0.943 180 A CB -0.437 18.569 19.000 0.010 0.000 1.032 180 A HN 1.038 nan 8.150 nan 0.000 0.560 181 A N 3.164 125.986 122.820 0.004 0.000 3.078 181 A HA 0.336 4.656 4.320 -0.000 0.000 0.258 181 A C 1.494 179.077 177.584 -0.002 0.000 1.971 181 A CA 0.678 52.715 52.037 -0.000 0.000 1.524 181 A CB -1.010 17.990 19.000 -0.000 0.000 0.871 181 A HN 1.133 nan 8.150 nan 0.000 0.609 182 G N 1.166 109.964 108.800 -0.002 0.000 2.610 182 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.215 182 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.215 182 G C 1.159 176.055 174.900 -0.008 0.000 1.243 182 G CA 0.603 45.701 45.100 -0.004 0.000 0.847 182 G HN 0.722 nan 8.290 nan 0.000 0.560 183 N N -0.420 118.274 118.700 -0.011 0.000 2.254 183 N HA 0.072 4.812 4.740 -0.000 0.000 0.190 183 N C 0.054 175.552 175.510 -0.020 0.000 1.107 183 N CA -0.107 52.933 53.050 -0.017 0.000 0.869 183 N CB -0.304 38.170 38.487 -0.021 0.000 0.983 183 N HN 0.192 nan 8.380 nan 0.000 0.487 184 C N 1.209 120.499 119.300 -0.016 0.000 2.341 184 C HA 0.712 5.172 4.460 -0.000 0.000 0.338 184 C C 0.287 175.269 174.990 -0.013 0.000 1.257 184 C CA -0.861 58.147 59.018 -0.016 0.000 1.883 184 C CB 1.118 28.852 27.740 -0.010 0.000 2.334 184 C HN 0.068 nan 8.230 nan 0.000 0.524 185 V N 2.246 122.150 119.914 -0.017 0.000 2.588 185 V HA 0.764 4.884 4.120 -0.000 0.000 0.304 185 V C 0.103 176.185 176.094 -0.021 0.000 1.042 185 V CA -0.401 61.889 62.300 -0.016 0.000 0.877 185 V CB 1.619 33.433 31.823 -0.015 0.000 0.996 185 V HN 1.060 nan 8.190 nan 0.000 0.425 186 A N 6.028 128.837 122.820 -0.019 0.000 2.271 186 A HA 0.858 5.178 4.320 -0.000 0.000 0.317 186 A C -0.359 177.208 177.584 -0.028 0.000 1.245 186 A CA -0.525 51.496 52.037 -0.027 0.000 0.857 186 A CB 0.482 19.472 19.000 -0.016 0.000 1.175 186 A HN 1.019 nan 8.150 nan 0.000 0.512 187 I N -0.023 120.520 120.570 -0.045 0.000 2.336 187 I HA 0.668 4.838 4.170 -0.000 0.000 0.292 187 I C -0.278 175.823 176.117 -0.028 0.000 0.991 187 I CA -0.361 60.917 61.300 -0.036 0.000 1.227 187 I CB 1.306 39.278 38.000 -0.047 0.000 1.366 187 I HN 0.582 nan 8.210 nan 0.000 0.466 188 E N 4.349 124.554 120.200 0.009 0.000 2.249 188 E HA 0.772 5.122 4.350 -0.000 0.000 0.263 188 E C -0.815 175.843 176.600 0.095 0.000 0.950 188 E CA -0.741 55.689 56.400 0.050 0.000 0.827 188 E CB 2.127 31.855 29.700 0.046 0.000 1.220 188 E HN 0.895 nan 8.360 nan 0.000 0.411 189 S N 0.105 115.903 115.700 0.165 0.000 2.611 189 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 189 S C -3.065 171.650 174.600 0.192 0.000 1.131 189 S CA -1.453 56.849 58.200 0.170 0.000 0.826 189 S CB 0.898 64.217 63.200 0.198 0.000 1.095 189 S HN 0.128 nan 8.310 nan 0.000 0.461 190 P HA 0.158 nan 4.420 nan 0.000 0.268 190 P C -0.340 177.012 177.300 0.087 0.000 1.208 190 P CA 0.069 63.241 63.100 0.120 0.000 0.777 190 P CB 0.129 31.880 31.700 0.084 0.000 0.875 191 H N 4.862 123.915 119.070 -0.029 0.000 2.972 191 H HA -0.009 4.547 4.556 -0.000 0.000 0.343 191 H C -1.299 173.730 175.328 -0.498 0.000 1.054 191 H CA -0.995 54.958 56.048 -0.157 0.000 1.412 191 H CB 0.573 30.306 29.762 -0.048 0.000 1.385 191 H HN 0.290 nan 8.280 nan 0.000 0.600 192 P HA -0.091 nan 4.420 nan 0.000 0.239 192 P C 0.475 177.451 177.300 -0.541 0.000 1.184 192 P CA 0.195 62.389 63.100 -1.509 0.000 0.760 192 P CB 0.036 30.305 31.700 -2.384 0.000 0.884 193 S N 1.552 117.309 115.700 0.095 0.000 2.563 193 S HA 0.024 4.494 4.470 -0.000 0.000 0.294 193 S C -1.109 173.468 174.600 -0.038 0.000 1.279 193 S CA -0.849 57.383 58.200 0.053 0.000 1.069 193 S CB 0.051 63.245 63.200 -0.011 0.000 0.828 193 S HN -0.043 nan 8.310 nan 0.000 0.497 194 P HA -0.176 nan 4.420 nan 0.000 0.218 194 P C 1.481 178.806 177.300 0.042 0.000 1.154 194 P CA 0.940 64.064 63.100 0.040 0.000 0.872 194 P CB 0.028 31.764 31.700 0.060 0.000 0.790 195 L N -0.686 120.550 121.223 0.022 0.000 2.141 195 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 195 L C 1.893 178.779 176.870 0.027 0.000 1.094 195 L CA 2.243 57.097 54.840 0.024 0.000 0.763 195 L CB -0.654 41.409 42.059 0.008 0.000 0.908 195 L HN 0.016 nan 8.230 nan 0.000 0.437 196 S N -2.264 113.444 115.700 0.014 0.000 2.540 196 S HA 0.316 4.786 4.470 -0.000 0.000 0.222 196 S C 1.885 176.488 174.600 0.005 0.000 1.008 196 S CA 0.084 58.296 58.200 0.020 0.000 0.939 196 S CB 0.004 63.219 63.200 0.026 0.000 0.865 196 S HN 0.334 nan 8.310 nan 0.000 0.499 197 A N 2.975 125.767 122.820 -0.048 0.000 1.883 197 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 197 A C 2.394 179.980 177.584 0.002 0.000 1.186 197 A CA 2.032 53.955 52.037 -0.190 0.000 0.624 197 A CB -1.285 17.437 19.000 -0.464 0.000 0.822 197 A HN 0.876 nan 8.150 nan 0.000 0.444 198 S N -0.947 114.900 115.700 0.246 0.000 2.555 198 S HA -0.006 4.464 4.470 -0.000 0.000 0.230 198 S C 1.473 176.183 174.600 0.185 0.000 0.978 198 S CA 0.373 58.790 58.200 0.361 0.000 0.934 198 S CB -0.234 63.138 63.200 0.287 0.000 0.766 198 S HN 0.474 nan 8.310 nan 0.000 0.533 199 R N 1.033 121.605 120.500 0.119 0.000 2.319 199 R HA 0.215 4.555 4.340 -0.000 0.000 0.204 199 R C 1.290 177.635 176.300 0.075 0.000 0.954 199 R CA 0.705 56.855 56.100 0.082 0.000 1.066 199 R CB -0.199 30.139 30.300 0.063 0.000 0.991 199 R HN 0.667 nan 8.270 nan 0.000 0.486 200 G N -0.319 108.532 108.800 0.086 0.000 2.870 200 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 200 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 200 G C 0.383 175.310 174.900 0.046 0.000 0.973 200 G CA -0.248 44.889 45.100 0.061 0.000 0.807 200 G HN 0.301 nan 8.290 nan 0.000 0.573 201 F N 1.701 121.570 119.950 -0.135 0.000 2.123 201 F HA 0.553 5.080 4.527 -0.000 0.000 0.289 201 F C 0.971 176.638 175.800 -0.222 0.000 1.099 201 F CA -0.394 57.438 58.000 -0.280 0.000 1.234 201 F CB -0.139 38.532 39.000 -0.548 0.000 1.034 201 F HN -0.064 nan 8.300 nan 0.000 0.479 202 F N 1.726 121.495 119.950 -0.302 0.000 2.607 202 F HA 0.341 4.868 4.527 -0.000 0.000 0.374 202 F C 1.597 177.229 175.800 -0.280 0.000 1.104 202 F CA 0.705 58.496 58.000 -0.348 0.000 1.296 202 F CB -0.151 38.798 39.000 -0.086 0.000 1.085 202 F HN 0.408 nan 8.300 nan 0.000 0.584 203 G N 0.990 109.744 108.800 -0.077 0.000 2.205 203 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.261 203 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.261 203 G C 1.299 176.115 174.900 -0.141 0.000 0.980 203 G CA 0.710 45.757 45.100 -0.089 0.000 0.632 203 G HN 0.925 nan 8.290 nan 0.000 0.533 204 S N 0.139 115.696 115.700 -0.238 0.000 2.474 204 S HA 0.083 4.553 4.470 -0.000 0.000 0.235 204 S C 1.379 175.855 174.600 -0.208 0.000 0.997 204 S CA 1.211 59.289 58.200 -0.202 0.000 0.949 204 S CB -0.108 62.968 63.200 -0.206 0.000 0.766 204 S HN 0.972 nan 8.310 nan 0.000 0.517 205 R N 0.611 120.955 120.500 -0.260 0.000 3.264 205 R HA -0.096 4.244 4.340 -0.000 0.000 0.251 205 R C -1.933 174.218 176.300 -0.249 0.000 0.971 205 R CA 0.868 56.840 56.100 -0.213 0.000 0.658 205 R CB -2.771 27.452 30.300 -0.128 0.000 1.095 205 R HN 0.491 nan 8.270 nan 0.000 0.443 206 P HA -0.123 nan 4.420 nan 0.000 0.220 206 P C 1.313 178.368 177.300 -0.408 0.000 1.152 206 P CA 0.981 63.850 63.100 -0.386 0.000 0.812 206 P CB -0.074 31.385 31.700 -0.401 0.000 0.792 207 F N 1.714 121.502 119.950 -0.269 0.000 2.128 207 F HA -0.104 4.423 4.527 -0.000 0.000 0.295 207 F C 2.809 178.521 175.800 -0.148 0.000 1.100 207 F CA 1.825 59.507 58.000 -0.530 0.000 1.260 207 F CB -1.723 36.640 39.000 -1.061 0.000 1.009 207 F HN 0.011 nan 8.300 nan 0.000 0.476 208 S N 0.103 115.831 115.700 0.046 0.000 2.414 208 S HA -0.063 4.407 4.470 -0.000 0.000 0.227 208 S C 2.088 176.726 174.600 0.062 0.000 1.022 208 S CA 0.352 58.599 58.200 0.079 0.000 0.958 208 S CB -0.478 62.723 63.200 0.001 0.000 0.797 208 S HN 0.274 nan 8.310 nan 0.000 0.493 209 R N 1.372 121.874 120.500 0.004 0.000 2.081 209 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 209 R C 2.761 179.079 176.300 0.030 0.000 1.131 209 R CA 1.324 57.422 56.100 -0.004 0.000 0.960 209 R CB -0.920 29.355 30.300 -0.042 0.000 0.856 209 R HN 0.577 nan 8.270 nan 0.000 0.436 210 A N 1.743 124.598 122.820 0.058 0.000 1.892 210 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 210 A C 1.830 179.487 177.584 0.121 0.000 1.188 210 A CA 1.858 53.957 52.037 0.103 0.000 0.631 210 A CB -0.610 18.515 19.000 0.209 0.000 0.822 210 A HN 0.287 nan 8.150 nan 0.000 0.447 211 N N 0.027 118.840 118.700 0.189 0.000 2.025 211 N HA -0.160 4.579 4.740 -0.000 0.000 0.194 211 N C 1.692 177.241 175.510 0.065 0.000 1.044 211 N CA 1.842 54.975 53.050 0.138 0.000 0.851 211 N CB -0.572 38.038 38.487 0.204 0.000 1.036 211 N HN 0.714 nan 8.380 nan 0.000 0.422 212 E N 0.644 120.876 120.200 0.054 0.000 2.118 212 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 212 E C 2.149 178.758 176.600 0.015 0.000 0.992 212 E CA 0.597 57.013 56.400 0.026 0.000 0.804 212 E CB -0.262 29.448 29.700 0.017 0.000 0.741 212 E HN 0.299 nan 8.360 nan 0.000 0.458 213 L N 0.839 122.072 121.223 0.016 0.000 1.989 213 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 213 L C 2.590 179.461 176.870 0.001 0.000 1.071 213 L CA 1.139 55.982 54.840 0.005 0.000 0.749 213 L CB -0.410 41.651 42.059 0.003 0.000 0.890 213 L HN 0.194 nan 8.230 nan 0.000 0.431 214 L N -0.974 120.252 121.223 0.006 0.000 1.990 214 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 214 L C 2.514 179.379 176.870 -0.009 0.000 1.072 214 L CA 1.435 56.271 54.840 -0.007 0.000 0.755 214 L CB -0.573 41.480 42.059 -0.011 0.000 0.889 214 L HN 0.103 nan 8.230 nan 0.000 0.432 215 V N -0.025 119.889 119.914 -0.001 0.000 2.332 215 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 215 V C 2.511 178.602 176.094 -0.005 0.000 1.055 215 V CA 2.000 64.298 62.300 -0.003 0.000 1.038 215 V CB -1.268 30.558 31.823 0.004 0.000 0.651 215 V HN 0.620 nan 8.190 nan 0.000 0.450 216 G N -1.166 107.632 108.800 -0.003 0.000 2.509 216 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 216 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 216 G C 1.311 176.207 174.900 -0.008 0.000 1.124 216 G CA 0.361 45.458 45.100 -0.005 0.000 0.776 216 G HN 0.491 nan 8.290 nan 0.000 0.547 217 M N 0.546 120.139 119.600 -0.010 0.000 2.475 217 M HA 0.254 4.734 4.480 -0.000 0.000 0.261 217 M C 1.507 177.797 176.300 -0.016 0.000 1.177 217 M CA 0.276 55.568 55.300 -0.014 0.000 0.979 217 M CB 0.684 33.273 32.600 -0.018 0.000 1.482 217 M HN 0.230 nan 8.290 nan 0.000 0.484 218 G N 1.658 110.450 108.800 -0.014 0.000 2.283 218 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.280 218 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.280 218 G C 0.028 174.915 174.900 -0.020 0.000 1.029 218 G CA 0.369 45.460 45.100 -0.015 0.000 0.840 218 G HN 0.657 nan 8.290 nan 0.000 0.505 219 A N -0.913 121.892 122.820 -0.024 0.000 2.288 219 A HA 0.811 5.131 4.320 -0.000 0.000 0.328 219 A C 0.275 177.839 177.584 -0.033 0.000 1.123 219 A CA -0.585 51.432 52.037 -0.033 0.000 0.861 219 A CB 0.889 19.864 19.000 -0.041 0.000 1.272 219 A HN 0.202 nan 8.150 nan 0.000 0.490 220 E N 1.651 121.826 120.200 -0.043 0.000 2.313 220 E HA 0.335 4.685 4.350 -0.000 0.000 0.276 220 E C -2.243 174.320 176.600 -0.061 0.000 1.031 220 E CA -1.776 54.596 56.400 -0.045 0.000 0.857 220 E CB 0.645 30.316 29.700 -0.049 0.000 1.040 220 E HN 0.379 nan 8.360 nan 0.000 0.408 221 P HA 0.158 nan 4.420 nan 0.000 0.274 221 P C 0.052 177.264 177.300 -0.146 0.000 1.231 221 P CA -0.410 62.653 63.100 -0.061 0.000 0.790 221 P CB 0.843 32.538 31.700 -0.008 0.000 0.951 222 I N 2.351 122.756 120.570 -0.276 0.000 2.638 222 I HA -0.009 4.161 4.170 -0.000 0.000 0.286 222 I C 1.801 177.600 176.117 -0.530 0.000 1.088 222 I CA 0.388 61.336 61.300 -0.586 0.000 1.397 222 I CB 0.230 37.491 38.000 -1.232 0.000 1.414 222 I HN 0.473 nan 8.210 nan 0.000 0.566 223 D N 4.397 124.560 120.400 -0.394 0.000 2.097 223 D HA -0.148 4.491 4.640 -0.000 0.000 0.197 223 D C 0.585 176.927 176.300 0.069 0.000 0.984 223 D CA 0.857 54.789 54.000 -0.114 0.000 0.826 223 D CB 0.242 41.023 40.800 -0.033 0.000 0.973 223 D HN 0.563 nan 8.370 nan 0.000 0.460 224 W N -0.335 121.045 121.300 0.133 0.000 2.820 224 W HA -0.328 4.331 4.660 -0.000 0.000 0.185 224 W C 0.515 177.265 176.519 0.385 0.000 0.638 224 W CA 0.267 57.801 57.345 0.315 0.000 0.536 224 W CB -1.146 28.467 29.460 0.254 0.000 2.137 224 W HN 0.237 nan 8.180 nan 0.000 0.382 225 R N 0.292 121.247 120.500 0.759 0.000 1.383 225 R HA -0.150 4.189 4.340 -0.000 0.000 0.410 225 R C -0.440 175.906 176.300 0.078 0.000 1.316 225 R CA 1.244 57.415 56.100 0.118 0.000 1.123 225 R CB -0.993 28.999 30.300 -0.514 0.000 3.323 225 R HN 0.890 nan 8.270 nan 0.000 0.492 226 L N 2.656 123.863 121.223 -0.026 0.000 3.467 226 L HA 0.423 4.763 4.340 -0.000 0.000 0.315 226 L C -1.436 175.343 176.870 -0.151 0.000 1.184 226 L CA -0.604 54.161 54.840 -0.126 0.000 1.124 226 L CB -1.364 40.539 42.059 -0.260 0.000 1.585 226 L HN 0.478 nan 8.230 nan 0.000 0.617 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.030 63.100 -0.117 0.000 0.800 227 P CB 0.000 31.657 31.700 -0.071 0.000 0.726