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 2x5j_1_O DATA FIRST_RESID 0 DATA SEQUENCE TVRVAINGFG RIGRNVVRAL YERAEITVVA INELAXDAAG MAHLLKYDTS DATA SEQUENCE HGRFAWEVRQ ERDQLFVGDD AIRVLHERSL QSLPWRELGV DVVLDCTGVY DATA SEQUENCE GSREHGEAHI AAGAKKVLFS HPSNLDATVV YGVNQDQLRA EHRIVSNASC DATA SEQUENCE TTNcIIPVIK LLDDAYGIES GTVTTIHSAM XXXXXXXXXX XXDLRRTRAA DATA SEQUENCE SQSIIPVDTK LAAGITRFFP QFNDRFEAIA VRVPTINVTA IDLSVTVKKP DATA SEQUENCE VKANEVNLLL QKAAQGAFHG IVDYTELPLV SVDFNHDPHS AIVDGTQTRV DATA SEQUENCE SGAHLIKTLV WcDNEWGFAN RMLDTTLAMA TV 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.660 174.700 -0.067 0.000 1.109 0 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 0 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 1 V N 3.352 123.216 119.914 -0.085 0.000 2.508 1 V HA 0.313 4.432 4.120 -0.001 0.000 0.281 1 V C 0.712 176.740 176.094 -0.110 0.000 1.041 1 V CA -0.248 61.992 62.300 -0.099 0.000 1.016 1 V CB 0.276 32.031 31.823 -0.113 0.000 0.984 1 V HN 0.652 nan 8.190 nan 0.000 0.478 2 R N 3.609 124.042 120.500 -0.111 0.000 2.202 2 R HA 0.543 4.882 4.340 -0.001 0.000 0.334 2 R C -0.533 175.664 176.300 -0.172 0.000 1.036 2 R CA -0.359 55.668 56.100 -0.120 0.000 0.878 2 R CB 1.413 31.657 30.300 -0.095 0.000 1.067 2 R HN 0.717 nan 8.270 nan 0.000 0.457 3 V N -0.111 119.691 119.914 -0.186 0.000 2.555 3 V HA 0.911 5.030 4.120 -0.001 0.000 0.302 3 V C -0.248 175.687 176.094 -0.266 0.000 1.038 3 V CA -0.939 61.215 62.300 -0.244 0.000 0.887 3 V CB 1.784 33.477 31.823 -0.216 0.000 0.991 3 V HN 0.764 nan 8.190 nan 0.000 0.434 4 A N 5.240 127.813 122.820 -0.412 0.000 2.340 4 A HA 0.933 5.252 4.320 -0.001 0.000 0.331 4 A C -0.578 176.799 177.584 -0.346 0.000 1.140 4 A CA -0.865 50.912 52.037 -0.433 0.000 0.801 4 A CB 1.144 19.616 19.000 -0.880 0.000 1.234 4 A HN 0.953 nan 8.150 nan 0.000 0.469 5 I N 1.655 122.134 120.570 -0.152 0.000 2.406 5 I HA 0.270 4.440 4.170 -0.001 0.000 0.290 5 I C -0.481 175.687 176.117 0.085 0.000 0.999 5 I CA -0.657 60.618 61.300 -0.041 0.000 1.124 5 I CB 1.971 39.992 38.000 0.034 0.000 1.289 5 I HN 0.630 nan 8.210 nan 0.000 0.441 6 N N 4.559 123.335 118.700 0.127 0.000 2.469 6 N HA 0.616 5.356 4.740 -0.001 0.000 0.253 6 N C -0.378 175.286 175.510 0.257 0.000 0.970 6 N CA 0.238 53.443 53.050 0.259 0.000 0.940 6 N CB 1.318 40.017 38.487 0.353 0.000 1.128 6 N HN 0.886 nan 8.380 nan 0.000 0.503 7 G N 2.519 111.471 108.800 0.253 0.000 3.338 7 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.686 7 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.686 7 G C -0.808 174.280 174.900 0.313 0.000 1.053 7 G CA -0.781 44.463 45.100 0.240 0.000 0.852 7 G HN 0.452 nan 8.290 nan 0.000 0.545 8 F N 3.720 123.721 119.950 0.084 0.000 2.963 8 F HA 0.520 5.047 4.527 -0.001 0.000 0.321 8 F C 1.311 177.151 175.800 0.067 0.000 1.234 8 F CA -0.259 57.783 58.000 0.070 0.000 1.296 8 F CB 0.125 39.166 39.000 0.068 0.000 0.981 8 F HN 0.754 nan 8.300 nan 0.000 0.507 9 G N 0.572 109.394 108.800 0.038 0.000 2.516 9 G HA2 0.106 4.066 3.960 -0.001 0.000 0.276 9 G HA3 0.106 4.066 3.960 -0.001 0.000 0.276 9 G C 1.164 175.999 174.900 -0.108 0.000 1.390 9 G CA -0.492 44.594 45.100 -0.022 0.000 1.050 9 G HN 0.288 nan 8.290 nan 0.000 0.519 10 R N -1.144 119.322 120.500 -0.056 0.000 2.083 10 R HA -0.119 4.220 4.340 -0.001 0.000 0.237 10 R C 2.542 178.829 176.300 -0.022 0.000 1.137 10 R CA 1.180 57.253 56.100 -0.044 0.000 0.951 10 R CB -0.450 29.859 30.300 0.015 0.000 0.851 10 R HN 0.394 nan 8.270 nan 0.000 0.434 11 I N 0.263 120.850 120.570 0.028 0.000 2.099 11 I HA -0.197 3.973 4.170 -0.001 0.000 0.239 11 I C 2.563 178.706 176.117 0.044 0.000 1.066 11 I CA 1.892 63.244 61.300 0.086 0.000 1.324 11 I CB -1.818 36.272 38.000 0.150 0.000 1.037 11 I HN 0.305 nan 8.210 nan 0.000 0.401 12 G N 0.726 109.545 108.800 0.032 0.000 2.469 12 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.220 12 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.220 12 G C 1.888 176.762 174.900 -0.043 0.000 1.136 12 G CA 0.475 45.622 45.100 0.079 0.000 0.759 12 G HN 0.365 nan 8.290 nan 0.000 0.562 13 R N 0.054 120.323 120.500 -0.385 0.000 2.073 13 R HA -0.008 4.331 4.340 -0.001 0.000 0.229 13 R C 2.348 178.544 176.300 -0.172 0.000 1.120 13 R CA 1.083 56.873 56.100 -0.517 0.000 0.967 13 R CB -0.351 29.566 30.300 -0.639 0.000 0.862 13 R HN 0.255 nan 8.270 nan 0.000 0.436 14 N N 0.631 119.303 118.700 -0.047 0.000 2.166 14 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 14 N C 1.927 177.406 175.510 -0.052 0.000 1.019 14 N CA 0.869 53.965 53.050 0.077 0.000 0.856 14 N CB -0.319 38.286 38.487 0.197 0.000 0.993 14 N HN -0.008 nan 8.380 nan 0.000 0.426 15 V N 0.961 120.834 119.914 -0.068 0.000 2.287 15 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 15 V C 2.453 178.496 176.094 -0.086 0.000 1.053 15 V CA 1.269 63.499 62.300 -0.117 0.000 1.027 15 V CB -0.533 31.247 31.823 -0.071 0.000 0.646 15 V HN 0.061 nan 8.190 nan 0.000 0.447 16 V N -0.315 119.606 119.914 0.012 0.000 2.287 16 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 16 V C 2.605 178.738 176.094 0.065 0.000 1.053 16 V CA 2.165 64.517 62.300 0.085 0.000 1.027 16 V CB -0.790 31.158 31.823 0.209 0.000 0.646 16 V HN 0.461 nan 8.190 nan 0.000 0.447 17 R N -0.057 120.378 120.500 -0.107 0.000 2.083 17 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 17 R C 2.426 178.867 176.300 0.234 0.000 1.137 17 R CA 1.681 57.697 56.100 -0.139 0.000 0.951 17 R CB -0.694 29.526 30.300 -0.134 0.000 0.851 17 R HN 0.550 nan 8.270 nan 0.000 0.434 18 A N 1.244 124.102 122.820 0.063 0.000 1.933 18 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 18 A C 2.101 179.594 177.584 -0.152 0.000 1.175 18 A CA 1.006 52.923 52.037 -0.199 0.000 0.628 18 A CB -0.469 18.058 19.000 -0.788 0.000 0.814 18 A HN 0.256 nan 8.150 nan 0.000 0.444 19 L N -1.161 119.953 121.223 -0.181 0.000 2.013 19 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 19 L C 2.294 178.929 176.870 -0.392 0.000 1.073 19 L CA 2.163 56.821 54.840 -0.304 0.000 0.753 19 L CB -0.931 40.906 42.059 -0.370 0.000 0.890 19 L HN 0.483 nan 8.230 nan 0.000 0.432 20 Y N 0.235 120.373 120.300 -0.269 0.000 2.220 20 Y HA -0.095 4.455 4.550 -0.001 0.000 0.291 20 Y C 2.233 177.936 175.900 -0.328 0.000 1.129 20 Y CA 1.348 59.092 58.100 -0.594 0.000 1.161 20 Y CB -0.420 37.166 38.460 -1.456 0.000 0.997 20 Y HN 0.301 nan 8.280 nan 0.000 0.522 21 E N 0.196 120.459 120.200 0.104 0.000 2.461 21 E HA -0.074 4.276 4.350 -0.001 0.000 0.196 21 E C 0.966 177.725 176.600 0.265 0.000 1.129 21 E CA 0.388 57.016 56.400 0.380 0.000 0.902 21 E CB 0.106 30.125 29.700 0.532 0.000 0.963 21 E HN 0.208 nan 8.360 nan 0.000 0.503 22 R N -1.818 118.543 120.500 -0.231 0.000 1.502 22 R HA -0.033 4.306 4.340 -0.001 0.000 0.113 22 R C 1.236 177.458 176.300 -0.130 0.000 0.752 22 R CA 1.022 56.966 56.100 -0.261 0.000 3.236 22 R CB -1.508 28.640 30.300 -0.252 0.000 0.902 22 R HN 0.078 nan 8.270 nan 0.000 0.546 23 A N 0.805 123.577 122.820 -0.080 0.000 2.024 23 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 23 A C 1.341 178.887 177.584 -0.063 0.000 1.164 23 A CA 1.926 53.933 52.037 -0.050 0.000 0.643 23 A CB -0.279 18.704 19.000 -0.028 0.000 0.806 23 A HN 0.577 nan 8.150 nan 0.000 0.451 24 E N -2.051 118.095 120.200 -0.091 0.000 2.508 24 E HA 0.380 4.730 4.350 -0.001 0.000 0.217 24 E C -0.403 176.131 176.600 -0.109 0.000 0.896 24 E CA -0.133 56.213 56.400 -0.089 0.000 1.118 24 E CB 0.757 30.404 29.700 -0.087 0.000 1.133 24 E HN 0.539 nan 8.360 nan 0.000 0.526 25 I N 0.604 121.089 120.570 -0.140 0.000 2.509 25 I HA 0.279 4.449 4.170 -0.001 0.000 0.293 25 I C -0.581 175.439 176.117 -0.162 0.000 1.020 25 I CA -0.708 60.499 61.300 -0.156 0.000 1.088 25 I CB 2.423 40.310 38.000 -0.187 0.000 1.267 25 I HN -0.190 nan 8.210 nan 0.000 0.430 26 T N 5.441 119.916 114.554 -0.132 0.000 2.824 26 T HA 0.531 4.881 4.350 -0.001 0.000 0.282 26 T C -0.828 173.807 174.700 -0.108 0.000 0.993 26 T CA -0.488 61.546 62.100 -0.110 0.000 0.967 26 T CB 1.036 69.864 68.868 -0.066 0.000 0.960 26 T HN 0.215 nan 8.240 nan 0.000 0.441 27 V N 7.059 126.920 119.914 -0.087 0.000 2.408 27 V HA 0.201 4.321 4.120 -0.001 0.000 0.267 27 V C 1.506 177.567 176.094 -0.055 0.000 1.047 27 V CA -0.055 62.199 62.300 -0.076 0.000 0.937 27 V CB 0.866 32.666 31.823 -0.039 0.000 0.999 27 V HN 0.872 nan 8.190 nan 0.000 0.472 28 V N 2.263 122.133 119.914 -0.073 0.000 3.307 28 V HA 0.714 4.833 4.120 -0.001 0.000 0.253 28 V C 0.657 176.729 176.094 -0.037 0.000 1.149 28 V CA 0.870 63.141 62.300 -0.048 0.000 1.112 28 V CB 0.210 32.010 31.823 -0.039 0.000 0.777 28 V HN 0.898 nan 8.190 nan 0.000 0.464 29 A N 0.398 123.192 122.820 -0.043 0.000 2.604 29 A HA 0.807 5.126 4.320 -0.001 0.000 0.295 29 A C -1.415 176.151 177.584 -0.031 0.000 1.067 29 A CA -0.526 51.511 52.037 0.001 0.000 0.683 29 A CB 1.707 20.810 19.000 0.171 0.000 1.281 29 A HN 0.198 nan 8.150 nan 0.000 0.407 30 I N 1.495 122.024 120.570 -0.067 0.000 2.533 30 I HA 0.377 4.547 4.170 -0.001 0.000 0.290 30 I C -0.566 175.524 176.117 -0.046 0.000 1.056 30 I CA -0.556 60.680 61.300 -0.107 0.000 1.057 30 I CB 1.700 39.477 38.000 -0.371 0.000 1.240 30 I HN 0.805 nan 8.210 nan 0.000 0.423 31 N N 4.238 122.983 118.700 0.076 0.000 2.424 31 N HA 0.454 5.193 4.740 -0.001 0.000 0.271 31 N C -1.031 174.534 175.510 0.092 0.000 0.985 31 N CA -0.083 53.002 53.050 0.058 0.000 0.921 31 N CB 1.236 39.806 38.487 0.139 0.000 1.149 31 N HN 0.577 nan 8.380 nan 0.000 0.492 32 E N 3.226 123.464 120.200 0.063 0.000 2.321 32 E HA 0.262 4.611 4.350 -0.001 0.000 0.278 32 E C -0.350 176.402 176.600 0.254 0.000 0.902 32 E CA -0.543 55.956 56.400 0.165 0.000 0.758 32 E CB 0.928 30.738 29.700 0.184 0.000 1.213 32 E HN 0.519 nan 8.360 nan 0.000 0.426 33 L N 1.507 122.858 121.223 0.214 0.000 2.093 33 L HA 0.200 4.539 4.340 -0.001 0.000 0.208 33 L C 1.342 178.310 176.870 0.164 0.000 1.085 33 L CA 1.064 56.020 54.840 0.194 0.000 0.755 33 L CB -0.574 41.553 42.059 0.113 0.000 0.904 33 L HN 0.548 nan 8.230 nan 0.000 0.435 37 A N 1.289 124.215 122.820 0.177 0.000 2.067 37 A HA 0.267 4.587 4.320 -0.001 0.000 0.219 37 A C 2.130 179.802 177.584 0.145 0.000 1.158 37 A CA 2.155 54.286 52.037 0.157 0.000 0.661 37 A CB -0.593 18.484 19.000 0.128 0.000 0.801 37 A HN 0.789 nan 8.150 nan 0.000 0.452 38 A N -0.163 122.735 122.820 0.130 0.000 1.873 38 A HA 0.153 4.473 4.320 -0.001 0.000 0.215 38 A C 2.432 180.123 177.584 0.178 0.000 1.186 38 A CA 1.813 53.934 52.037 0.140 0.000 0.616 38 A CB -1.460 17.601 19.000 0.102 0.000 0.823 38 A HN 0.702 nan 8.150 nan 0.000 0.442 39 G N -0.255 108.636 108.800 0.151 0.000 2.491 39 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.218 39 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.218 39 G C 1.664 176.714 174.900 0.250 0.000 1.180 39 G CA 1.508 46.713 45.100 0.175 0.000 0.774 39 G HN 0.480 nan 8.290 nan 0.000 0.562 40 M N 0.796 120.552 119.600 0.261 0.000 2.082 40 M HA -0.076 4.403 4.480 -0.001 0.000 0.258 40 M C 3.059 179.571 176.300 0.353 0.000 1.069 40 M CA 1.695 57.218 55.300 0.371 0.000 1.102 40 M CB -0.338 32.454 32.600 0.320 0.000 1.336 40 M HN 0.317 nan 8.290 nan 0.000 0.404 41 A N -0.828 122.150 122.820 0.263 0.000 1.898 41 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 41 A C 1.829 179.548 177.584 0.225 0.000 1.181 41 A CA 2.128 54.303 52.037 0.230 0.000 0.620 41 A CB -1.103 18.015 19.000 0.197 0.000 0.819 41 A HN 0.595 nan 8.150 nan 0.000 0.442 42 H N -0.108 119.072 119.070 0.183 0.000 2.290 42 H HA -0.052 4.504 4.556 -0.001 0.000 0.298 42 H C 1.749 177.204 175.328 0.212 0.000 1.087 42 H CA 2.173 58.352 56.048 0.217 0.000 1.291 42 H CB -0.235 29.644 29.762 0.195 0.000 1.369 42 H HN 0.355 nan 8.280 nan 0.000 0.492 43 L N -0.567 120.788 121.223 0.220 0.000 2.156 43 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 43 L C 2.402 179.276 176.870 0.008 0.000 1.095 43 L CA 0.582 55.493 54.840 0.118 0.000 0.770 43 L CB -0.288 41.846 42.059 0.126 0.000 0.914 43 L HN 0.306 nan 8.230 nan 0.000 0.439 44 L N 0.370 121.614 121.223 0.036 0.000 2.042 44 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 44 L C 2.555 179.389 176.870 -0.060 0.000 1.076 44 L CA 1.840 56.665 54.840 -0.025 0.000 0.749 44 L CB -0.398 41.743 42.059 0.136 0.000 0.893 44 L HN 0.064 nan 8.230 nan 0.000 0.432 45 K N -0.976 119.378 120.400 -0.077 0.000 2.025 45 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 45 K C -0.319 176.022 176.600 -0.432 0.000 1.049 45 K CA 1.262 57.394 56.287 -0.259 0.000 0.933 45 K CB -0.262 31.927 32.500 -0.519 0.000 0.714 45 K HN 0.325 nan 8.250 nan 0.000 0.438 46 Y N 0.153 120.382 120.300 -0.118 0.000 2.335 46 Y HA 0.412 4.962 4.550 -0.001 0.000 0.338 46 Y C -0.936 174.925 175.900 -0.064 0.000 0.977 46 Y CA -1.279 56.753 58.100 -0.114 0.000 1.114 46 Y CB 1.661 39.991 38.460 -0.217 0.000 1.182 46 Y HN -0.032 nan 8.280 nan 0.000 0.463 47 D N 0.107 120.571 120.400 0.107 0.000 2.990 47 D HA 0.300 4.939 4.640 -0.001 0.000 0.227 47 D C 0.176 176.481 176.300 0.008 0.000 1.249 47 D CA -0.296 53.730 54.000 0.044 0.000 0.891 47 D CB 1.801 42.621 40.800 0.034 0.000 1.647 47 D HN 0.505 nan 8.370 nan 0.000 0.530 48 T N 0.360 114.903 114.554 -0.018 0.000 2.821 48 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 48 T C 1.598 176.234 174.700 -0.107 0.000 1.046 48 T CA 1.267 63.341 62.100 -0.043 0.000 1.139 48 T CB 0.002 68.851 68.868 -0.032 0.000 0.871 48 T HN 0.344 nan 8.240 nan 0.000 0.454 49 S N 0.740 116.318 115.700 -0.203 0.000 2.371 49 S HA -0.024 4.445 4.470 -0.001 0.000 0.221 49 S C 1.454 175.785 174.600 -0.448 0.000 1.036 49 S CA 0.578 58.552 58.200 -0.377 0.000 0.965 49 S CB -0.199 62.634 63.200 -0.611 0.000 0.845 49 S HN 0.556 nan 8.310 nan 0.000 0.475 50 H N 1.274 120.267 119.070 -0.129 0.000 2.520 50 H HA 0.415 4.971 4.556 -0.001 0.000 0.284 50 H C 1.499 176.670 175.328 -0.261 0.000 1.037 50 H CA 0.312 56.186 56.048 -0.290 0.000 1.168 50 H CB -0.484 29.097 29.762 -0.301 0.000 1.497 50 H HN 0.462 nan 8.280 nan 0.000 0.547 51 G N 1.663 110.420 108.800 -0.072 0.000 2.641 51 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.254 51 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.254 51 G C -0.156 174.756 174.900 0.019 0.000 1.315 51 G CA -0.592 44.488 45.100 -0.033 0.000 0.907 51 G HN 0.421 nan 8.290 nan 0.000 0.572 52 R N -0.805 119.714 120.500 0.031 0.000 2.316 52 R HA 0.381 4.721 4.340 -0.001 0.000 0.314 52 R C 0.320 176.673 176.300 0.087 0.000 1.069 52 R CA -0.492 55.622 56.100 0.024 0.000 0.959 52 R CB 0.221 30.533 30.300 0.019 0.000 0.987 52 R HN 0.419 nan 8.270 nan 0.000 0.446 53 F N 2.818 122.715 119.950 -0.088 0.000 2.578 53 F HA 0.047 4.574 4.527 -0.001 0.000 0.376 53 F C 1.019 176.854 175.800 0.059 0.000 1.085 53 F CA -0.306 57.703 58.000 0.015 0.000 1.260 53 F CB 0.593 39.598 39.000 0.010 0.000 1.095 53 F HN 0.685 nan 8.300 nan 0.000 0.573 54 A N 7.174 129.906 122.820 -0.146 0.000 1.877 54 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 54 A C 1.098 178.426 177.584 -0.426 0.000 1.186 54 A CA 0.491 52.372 52.037 -0.261 0.000 0.620 54 A CB -0.819 18.021 19.000 -0.266 0.000 0.822 54 A HN 0.760 nan 8.150 nan 0.000 0.443 55 W N 0.665 121.417 121.300 -0.915 0.000 2.158 55 W HA 0.250 4.910 4.660 -0.001 0.000 0.339 55 W C -0.064 176.199 176.519 -0.427 0.000 1.294 55 W CA -0.379 56.570 57.345 -0.660 0.000 1.231 55 W CB 0.247 29.212 29.460 -0.826 0.000 1.143 55 W HN 0.249 nan 8.180 nan 0.000 0.571 56 E N 0.879 121.041 120.200 -0.062 0.000 2.376 56 E HA 0.138 4.488 4.350 -0.001 0.000 0.266 56 E C -0.621 176.009 176.600 0.050 0.000 1.009 56 E CA 0.124 56.511 56.400 -0.021 0.000 0.902 56 E CB 0.714 30.401 29.700 -0.021 0.000 0.972 56 E HN 0.021 nan 8.360 nan 0.000 0.439 57 V N 5.522 125.475 119.914 0.065 0.000 2.357 57 V HA 0.454 4.573 4.120 -0.001 0.000 0.284 57 V C -0.024 176.148 176.094 0.131 0.000 1.018 57 V CA -0.644 61.730 62.300 0.123 0.000 0.841 57 V CB 1.207 33.116 31.823 0.143 0.000 0.991 57 V HN 0.547 nan 8.190 nan 0.000 0.437 58 R N 3.225 123.837 120.500 0.187 0.000 2.803 58 R HA 0.671 5.010 4.340 -0.001 0.000 0.276 58 R C -0.824 175.659 176.300 0.305 0.000 0.978 58 R CA -0.711 55.514 56.100 0.207 0.000 0.939 58 R CB 2.152 32.539 30.300 0.144 0.000 1.179 58 R HN 0.653 nan 8.270 nan 0.000 0.472 59 Q N 2.134 122.086 119.800 0.254 0.000 2.337 59 Q HA 0.309 4.648 4.340 -0.001 0.000 0.270 59 Q C -1.470 174.678 176.000 0.247 0.000 1.043 59 Q CA -0.548 55.399 55.803 0.241 0.000 0.794 59 Q CB 2.290 31.127 28.738 0.165 0.000 1.281 59 Q HN 0.559 nan 8.270 nan 0.000 0.446 60 E N 4.079 124.449 120.200 0.284 0.000 2.528 60 E HA 0.357 4.707 4.350 -0.001 0.000 0.277 60 E C -0.773 175.937 176.600 0.184 0.000 0.980 60 E CA -0.047 56.516 56.400 0.273 0.000 0.796 60 E CB 0.567 30.558 29.700 0.485 0.000 1.427 60 E HN 0.820 nan 8.360 nan 0.000 0.394 61 R N 1.635 122.208 120.500 0.123 0.000 3.974 61 R HA -0.194 4.145 4.340 -0.001 0.000 0.376 61 R C -0.407 175.938 176.300 0.074 0.000 0.241 61 R CA 1.466 57.619 56.100 0.089 0.000 1.218 61 R CB -1.092 29.258 30.300 0.082 0.000 1.032 61 R HN 0.451 nan 8.270 nan 0.000 0.547 62 D N 1.802 122.231 120.400 0.049 0.000 2.561 62 D HA 0.138 4.778 4.640 -0.001 0.000 0.232 62 D C -0.374 175.886 176.300 -0.065 0.000 1.198 62 D CA 0.518 54.529 54.000 0.018 0.000 0.826 62 D CB 0.266 41.084 40.800 0.031 0.000 0.992 62 D HN 0.124 nan 8.370 nan 0.000 0.490 63 Q N 0.503 120.244 119.800 -0.099 0.000 2.345 63 Q HA 0.491 4.831 4.340 -0.001 0.000 0.268 63 Q C -0.670 175.106 176.000 -0.373 0.000 1.054 63 Q CA -0.701 54.923 55.803 -0.299 0.000 0.835 63 Q CB 3.337 31.832 28.738 -0.404 0.000 1.339 63 Q HN 0.176 nan 8.270 nan 0.000 0.447 64 L N 2.344 123.268 121.223 -0.499 0.000 2.381 64 L HA 0.541 4.881 4.340 -0.001 0.000 0.274 64 L C -1.670 174.937 176.870 -0.438 0.000 0.988 64 L CA -0.674 53.972 54.840 -0.322 0.000 0.824 64 L CB 0.983 42.933 42.059 -0.182 0.000 1.263 64 L HN 0.525 nan 8.230 nan 0.000 0.410 65 F N 4.749 124.718 119.950 0.032 0.000 2.402 65 F HA 0.473 5.000 4.527 -0.001 0.000 0.355 65 F C -0.092 175.723 175.800 0.025 0.000 1.123 65 F CA -0.741 57.278 58.000 0.031 0.000 1.021 65 F CB 1.848 40.868 39.000 0.034 0.000 1.160 65 F HN 0.024 nan 8.300 nan 0.000 0.451 66 V N 3.737 123.736 119.914 0.141 0.000 2.357 66 V HA 0.675 4.794 4.120 -0.001 0.000 0.284 66 V C 0.693 176.802 176.094 0.025 0.000 1.018 66 V CA -0.245 62.052 62.300 -0.005 0.000 0.841 66 V CB 0.594 32.258 31.823 -0.264 0.000 0.991 66 V HN 1.074 nan 8.190 nan 0.000 0.437 67 G N 4.867 113.735 108.800 0.113 0.000 2.646 67 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.324 67 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.324 67 G C 0.542 175.536 174.900 0.155 0.000 1.195 67 G CA 0.845 46.062 45.100 0.196 0.000 0.976 67 G HN 0.628 nan 8.290 nan 0.000 0.546 68 D N 2.125 122.630 120.400 0.175 0.000 2.339 68 D HA 0.190 4.829 4.640 -0.001 0.000 0.217 68 D C 0.185 176.610 176.300 0.209 0.000 1.050 68 D CA 0.325 54.418 54.000 0.156 0.000 0.856 68 D CB 0.039 40.914 40.800 0.126 0.000 0.922 68 D HN 0.366 nan 8.370 nan 0.000 0.518 69 D N 0.730 121.265 120.400 0.224 0.000 2.264 69 D HA 0.392 5.031 4.640 -0.001 0.000 0.250 69 D C 0.015 176.424 176.300 0.182 0.000 1.113 69 D CA -0.128 53.990 54.000 0.197 0.000 0.871 69 D CB 1.825 42.747 40.800 0.202 0.000 1.167 69 D HN -0.082 nan 8.370 nan 0.000 0.447 70 A N 2.969 125.848 122.820 0.099 0.000 2.301 70 A HA 0.632 4.951 4.320 -0.001 0.000 0.312 70 A C -0.127 177.360 177.584 -0.162 0.000 1.182 70 A CA -0.552 51.390 52.037 -0.157 0.000 0.826 70 A CB 0.466 19.415 19.000 -0.086 0.000 1.134 70 A HN 0.568 nan 8.150 nan 0.000 0.501 71 I N 2.341 122.747 120.570 -0.274 0.000 2.439 71 I HA 0.328 4.498 4.170 -0.001 0.000 0.285 71 I C 0.414 176.408 176.117 -0.206 0.000 1.021 71 I CA -0.539 60.652 61.300 -0.181 0.000 1.091 71 I CB 1.630 39.540 38.000 -0.150 0.000 1.242 71 I HN 0.700 nan 8.210 nan 0.000 0.439 72 R N 4.457 124.876 120.500 -0.134 0.000 2.537 72 R HA 0.377 4.716 4.340 -0.001 0.000 0.280 72 R C -1.009 175.209 176.300 -0.137 0.000 1.058 72 R CA -0.098 55.932 56.100 -0.118 0.000 1.057 72 R CB 0.975 31.240 30.300 -0.059 0.000 0.973 72 R HN 0.400 nan 8.270 nan 0.000 0.438 73 V N 6.663 126.479 119.914 -0.164 0.000 2.417 73 V HA 0.381 4.501 4.120 -0.001 0.000 0.291 73 V C -0.029 175.869 176.094 -0.327 0.000 1.024 73 V CA -0.660 61.499 62.300 -0.235 0.000 0.861 73 V CB 1.568 33.269 31.823 -0.203 0.000 0.985 73 V HN 0.590 nan 8.190 nan 0.000 0.436 74 L N 4.062 125.043 121.223 -0.405 0.000 2.319 74 L HA 0.666 5.006 4.340 -0.001 0.000 0.267 74 L C 0.105 176.583 176.870 -0.652 0.000 1.011 74 L CA -0.715 53.882 54.840 -0.404 0.000 0.818 74 L CB 1.638 43.575 42.059 -0.203 0.000 1.316 74 L HN 0.574 nan 8.230 nan 0.000 0.432 75 H N -0.255 118.807 119.070 -0.013 0.000 2.651 75 H HA 0.260 4.816 4.556 -0.001 0.000 0.241 75 H C -0.730 174.597 175.328 -0.002 0.000 1.225 75 H CA -0.422 55.629 56.048 0.004 0.000 0.942 75 H CB 0.505 30.272 29.762 0.008 0.000 1.996 75 H HN 0.490 nan 8.280 nan 0.000 0.600 76 E N 1.217 121.436 120.200 0.030 0.000 2.344 76 E HA 0.112 4.462 4.350 -0.001 0.000 0.270 76 E C 0.939 177.563 176.600 0.041 0.000 1.021 76 E CA -0.069 56.330 56.400 -0.003 0.000 0.887 76 E CB 1.463 31.105 29.700 -0.098 0.000 0.997 76 E HN 0.441 nan 8.360 nan 0.000 0.429 77 R N 0.632 121.156 120.500 0.040 0.000 2.290 77 R HA 0.074 4.414 4.340 -0.001 0.000 0.197 77 R C 0.294 176.634 176.300 0.066 0.000 0.913 77 R CA 0.159 56.301 56.100 0.070 0.000 1.040 77 R CB 0.453 30.788 30.300 0.058 0.000 0.992 77 R HN 0.362 nan 8.270 nan 0.000 0.500 78 S N -0.454 115.248 115.700 0.004 0.000 2.503 78 S HA 0.311 4.781 4.470 -0.001 0.000 0.301 78 S C 0.911 175.432 174.600 -0.131 0.000 1.087 78 S CA -0.830 57.349 58.200 -0.036 0.000 1.042 78 S CB 1.918 65.098 63.200 -0.032 0.000 1.043 78 S HN -0.002 nan 8.310 nan 0.000 0.489 79 L N 1.149 122.244 121.223 -0.214 0.000 2.141 79 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 79 L C 2.609 179.305 176.870 -0.290 0.000 1.094 79 L CA 0.908 55.534 54.840 -0.356 0.000 0.763 79 L CB -0.570 41.178 42.059 -0.517 0.000 0.908 79 L HN 0.745 nan 8.230 nan 0.000 0.437 80 Q N -0.886 118.801 119.800 -0.187 0.000 2.291 80 Q HA -0.123 4.217 4.340 -0.001 0.000 0.206 80 Q C 1.730 177.630 176.000 -0.167 0.000 0.976 80 Q CA 1.268 56.983 55.803 -0.146 0.000 0.875 80 Q CB -0.501 28.185 28.738 -0.087 0.000 0.927 80 Q HN 0.340 nan 8.270 nan 0.000 0.450 81 S N 0.190 115.774 115.700 -0.193 0.000 2.557 81 S HA 0.258 4.728 4.470 -0.001 0.000 0.223 81 S C 0.471 174.897 174.600 -0.290 0.000 0.969 81 S CA -0.389 57.698 58.200 -0.189 0.000 0.927 81 S CB 0.185 63.309 63.200 -0.127 0.000 0.806 81 S HN 0.212 nan 8.310 nan 0.000 0.489 82 L N 3.656 124.600 121.223 -0.465 0.000 2.455 82 L HA 0.194 4.533 4.340 -0.001 0.000 0.272 82 L C -1.755 174.670 176.870 -0.741 0.000 1.174 82 L CA -1.328 53.018 54.840 -0.823 0.000 0.869 82 L CB 0.124 41.315 42.059 -1.446 0.000 1.130 82 L HN -0.044 nan 8.230 nan 0.000 0.474 83 P HA -0.027 nan 4.420 nan 0.000 0.235 83 P C 0.566 177.892 177.300 0.043 0.000 1.725 83 P CA 0.089 63.071 63.100 -0.196 0.000 0.894 83 P CB -0.245 31.389 31.700 -0.109 0.000 1.704 84 W N 0.079 121.374 121.300 -0.008 0.000 2.374 84 W HA -0.052 4.607 4.660 -0.001 0.000 0.288 84 W C 2.602 179.113 176.519 -0.014 0.000 1.218 84 W CA -0.341 56.998 57.345 -0.009 0.000 1.245 84 W CB -0.477 28.988 29.460 0.008 0.000 1.126 84 W HN 0.114 nan 8.180 nan 0.000 0.545 85 R N 1.219 121.836 120.500 0.195 0.000 2.075 85 R HA -0.209 4.131 4.340 -0.001 0.000 0.230 85 R C 2.209 178.556 176.300 0.079 0.000 1.140 85 R CA 2.140 58.305 56.100 0.107 0.000 0.928 85 R CB -0.666 29.672 30.300 0.063 0.000 0.834 85 R HN 0.148 nan 8.270 nan 0.000 0.429 86 E N 0.359 120.596 120.200 0.062 0.000 2.108 86 E HA -0.258 4.092 4.350 -0.001 0.000 0.203 86 E C 1.642 178.276 176.600 0.056 0.000 1.022 86 E CA 1.943 58.370 56.400 0.046 0.000 0.823 86 E CB -0.192 29.525 29.700 0.029 0.000 0.744 86 E HN 0.434 nan 8.360 nan 0.000 0.456 87 L N -0.598 120.682 121.223 0.094 0.000 2.558 87 L HA 0.197 4.536 4.340 -0.001 0.000 0.225 87 L C 1.367 178.267 176.870 0.051 0.000 1.128 87 L CA 0.245 55.135 54.840 0.083 0.000 0.868 87 L CB 0.035 42.176 42.059 0.136 0.000 1.006 87 L HN 0.449 nan 8.230 nan 0.000 0.454 88 G N 1.136 109.969 108.800 0.055 0.000 2.295 88 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.287 88 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.287 88 G C 0.157 175.044 174.900 -0.022 0.000 1.055 88 G CA 0.035 45.146 45.100 0.018 0.000 0.922 88 G HN 0.100 nan 8.290 nan 0.000 0.503 89 V N 0.679 120.573 119.914 -0.033 0.000 2.493 89 V HA 0.076 4.196 4.120 -0.001 0.000 0.292 89 V C 1.424 177.425 176.094 -0.155 0.000 1.016 89 V CA 0.687 62.890 62.300 -0.162 0.000 1.097 89 V CB 0.920 32.520 31.823 -0.373 0.000 0.947 89 V HN 0.441 nan 8.190 nan 0.000 0.479 90 D N 3.358 123.660 120.400 -0.164 0.000 2.149 90 D HA 0.037 4.676 4.640 -0.001 0.000 0.206 90 D C 0.315 176.502 176.300 -0.188 0.000 0.967 90 D CA 1.095 55.009 54.000 -0.143 0.000 0.848 90 D CB 0.437 41.166 40.800 -0.119 0.000 0.998 90 D HN 0.404 nan 8.370 nan 0.000 0.474 91 V N 1.806 121.569 119.914 -0.251 0.000 2.569 91 V HA 0.206 4.325 4.120 -0.001 0.000 0.301 91 V C -0.034 175.802 176.094 -0.429 0.000 1.044 91 V CA -0.884 61.239 62.300 -0.295 0.000 0.874 91 V CB 2.567 34.248 31.823 -0.237 0.000 1.002 91 V HN -0.224 nan 8.190 nan 0.000 0.424 92 V N 6.076 125.663 119.914 -0.545 0.000 2.508 92 V HA 0.228 4.348 4.120 -0.001 0.000 0.281 92 V C -0.021 175.772 176.094 -0.501 0.000 1.041 92 V CA -0.174 61.718 62.300 -0.680 0.000 1.016 92 V CB 1.179 32.428 31.823 -0.955 0.000 0.984 92 V HN 0.614 nan 8.190 nan 0.000 0.478 93 L N 5.026 126.022 121.223 -0.379 0.000 2.314 93 L HA 0.332 4.671 4.340 -0.001 0.000 0.275 93 L C 0.438 177.210 176.870 -0.164 0.000 1.068 93 L CA 0.331 55.021 54.840 -0.250 0.000 0.894 93 L CB 0.596 42.553 42.059 -0.171 0.000 1.275 93 L HN 0.586 nan 8.230 nan 0.000 0.432 94 D N 2.286 122.570 120.400 -0.193 0.000 2.374 94 D HA 0.049 4.689 4.640 -0.001 0.000 0.240 94 D C 0.037 176.491 176.300 0.256 0.000 1.229 94 D CA -0.093 53.941 54.000 0.055 0.000 0.895 94 D CB 1.020 41.883 40.800 0.106 0.000 1.046 94 D HN 0.526 nan 8.370 nan 0.000 0.498 95 C N 2.902 122.342 119.300 0.232 0.000 2.778 95 C HA 0.040 4.500 4.460 -0.001 0.000 0.294 95 C C 2.310 177.427 174.990 0.211 0.000 1.331 95 C CA 0.047 59.205 59.018 0.233 0.000 1.741 95 C CB -1.319 26.527 27.740 0.177 0.000 2.106 95 C HN 0.738 nan 8.230 nan 0.000 0.603 96 T N -2.015 112.684 114.554 0.242 0.000 2.915 96 T HA 0.085 4.435 4.350 -0.001 0.000 0.269 96 T C 1.872 176.575 174.700 0.005 0.000 1.071 96 T CA 1.511 63.686 62.100 0.125 0.000 1.132 96 T CB -0.353 68.573 68.868 0.097 0.000 0.878 96 T HN 0.900 nan 8.240 nan 0.000 0.479 97 G N 0.348 109.146 108.800 -0.004 0.000 2.155 97 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.257 97 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.257 97 G C 0.852 175.474 174.900 -0.463 0.000 0.983 97 G CA 0.855 45.745 45.100 -0.350 0.000 0.676 97 G HN 1.522 nan 8.290 nan 0.000 0.528 98 V N -5.413 114.349 119.914 -0.254 0.000 3.368 98 V HA 0.493 4.613 4.120 -0.001 0.000 0.255 98 V C 0.731 176.712 176.094 -0.188 0.000 1.466 98 V CA -0.051 62.090 62.300 -0.265 0.000 1.095 98 V CB -0.150 31.472 31.823 -0.335 0.000 0.899 98 V HN 0.249 nan 8.190 nan 0.000 0.440 99 Y N 2.630 122.986 120.300 0.092 0.000 2.425 99 Y HA 0.803 5.352 4.550 -0.001 0.000 0.347 99 Y C 1.150 177.078 175.900 0.046 0.000 0.976 99 Y CA -0.275 57.856 58.100 0.051 0.000 1.190 99 Y CB 1.232 39.772 38.460 0.132 0.000 1.136 99 Y HN 0.191 nan 8.280 nan 0.000 0.517 100 G N 0.746 109.551 108.800 0.008 0.000 4.000 100 G HA2 0.109 4.069 3.960 -0.001 0.000 0.260 100 G HA3 0.109 4.069 3.960 -0.001 0.000 0.260 100 G C -0.029 174.519 174.900 -0.586 0.000 1.047 100 G CA -0.095 44.553 45.100 -0.753 0.000 0.860 100 G HN 0.562 nan 8.290 nan 0.000 0.464 101 S N -0.587 114.981 115.700 -0.221 0.000 2.687 101 S HA 0.424 4.893 4.470 -0.001 0.000 0.283 101 S C 1.378 175.934 174.600 -0.073 0.000 1.170 101 S CA -0.286 57.804 58.200 -0.182 0.000 1.008 101 S CB 2.304 65.351 63.200 -0.255 0.000 1.026 101 S HN 0.223 nan 8.310 nan 0.000 0.541 102 R N 0.932 121.409 120.500 -0.037 0.000 2.105 102 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 102 R C 1.849 178.183 176.300 0.057 0.000 1.135 102 R CA 2.087 58.212 56.100 0.041 0.000 0.967 102 R CB -0.389 29.918 30.300 0.011 0.000 0.861 102 R HN 0.879 nan 8.270 nan 0.000 0.442 103 E N -0.713 119.465 120.200 -0.036 0.000 2.358 103 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 103 E C 1.374 177.997 176.600 0.039 0.000 1.010 103 E CA 1.204 57.585 56.400 -0.032 0.000 0.856 103 E CB -0.429 29.216 29.700 -0.091 0.000 0.795 103 E HN 0.670 nan 8.360 nan 0.000 0.504 104 H N 0.833 119.982 119.070 0.131 0.000 2.363 104 H HA 0.062 4.618 4.556 -0.001 0.000 0.301 104 H C 2.293 177.809 175.328 0.314 0.000 1.074 104 H CA 0.767 56.922 56.048 0.178 0.000 1.354 104 H CB 0.044 29.971 29.762 0.274 0.000 1.397 104 H HN 0.336 nan 8.280 nan 0.000 0.516 105 G N 0.992 110.128 108.800 0.559 0.000 2.421 105 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.216 105 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.216 105 G C 1.474 176.522 174.900 0.248 0.000 1.171 105 G CA 0.692 46.047 45.100 0.426 0.000 0.775 105 G HN 0.318 nan 8.290 nan 0.000 0.543 106 E N 0.912 121.218 120.200 0.177 0.000 2.118 106 E HA -0.108 4.242 4.350 -0.001 0.000 0.195 106 E C 2.864 179.522 176.600 0.097 0.000 0.992 106 E CA 1.064 57.531 56.400 0.111 0.000 0.804 106 E CB -0.431 29.311 29.700 0.071 0.000 0.741 106 E HN 0.407 nan 8.360 nan 0.000 0.458 107 A N 1.123 123.993 122.820 0.084 0.000 1.968 107 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 107 A C 1.935 179.525 177.584 0.010 0.000 1.169 107 A CA 1.027 53.069 52.037 0.008 0.000 0.638 107 A CB -0.522 18.446 19.000 -0.054 0.000 0.812 107 A HN 0.215 nan 8.150 nan 0.000 0.446 108 H N -0.074 119.075 119.070 0.132 0.000 2.326 108 H HA -0.032 4.523 4.556 -0.001 0.000 0.301 108 H C 2.132 177.603 175.328 0.239 0.000 1.081 108 H CA 1.781 57.972 56.048 0.238 0.000 1.334 108 H CB -0.250 29.613 29.762 0.167 0.000 1.385 108 H HN 0.484 nan 8.280 nan 0.000 0.504 109 I N 0.672 121.390 120.570 0.248 0.000 2.127 109 I HA -0.287 3.883 4.170 -0.001 0.000 0.241 109 I C 2.859 179.056 176.117 0.133 0.000 1.075 109 I CA 1.189 62.579 61.300 0.151 0.000 1.334 109 I CB -0.395 37.663 38.000 0.095 0.000 1.040 109 I HN 0.151 nan 8.210 nan 0.000 0.405 110 A N 0.679 123.560 122.820 0.103 0.000 1.940 110 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 110 A C 2.398 180.018 177.584 0.060 0.000 1.176 110 A CA 1.921 53.995 52.037 0.062 0.000 0.631 110 A CB -0.831 18.189 19.000 0.033 0.000 0.814 110 A HN 0.468 nan 8.150 nan 0.000 0.446 111 A N -2.239 120.630 122.820 0.082 0.000 2.239 111 A HA 0.392 4.712 4.320 -0.001 0.000 0.209 111 A C 1.742 179.421 177.584 0.158 0.000 1.171 111 A CA 1.403 53.466 52.037 0.043 0.000 0.768 111 A CB -0.741 18.196 19.000 -0.106 0.000 0.790 111 A HN 1.846 nan 8.150 nan 0.000 0.478 112 G N -2.568 106.358 108.800 0.211 0.000 2.229 112 G HA2 0.188 4.147 3.960 -0.001 0.000 0.189 112 G HA3 0.188 4.147 3.960 -0.001 0.000 0.189 112 G C 0.405 175.418 174.900 0.189 0.000 1.000 112 G CA -0.014 45.199 45.100 0.189 0.000 0.663 112 G HN 1.460 nan 8.290 nan 0.000 0.493 113 A N 0.485 123.448 122.820 0.238 0.000 2.511 113 A HA 0.630 4.950 4.320 -0.001 0.000 0.242 113 A C 1.302 178.878 177.584 -0.014 0.000 1.069 113 A CA 1.301 53.335 52.037 -0.005 0.000 0.763 113 A CB 0.333 19.252 19.000 -0.136 0.000 1.001 113 A HN 0.405 nan 8.150 nan 0.000 0.498 114 K N 1.009 121.367 120.400 -0.069 0.000 2.007 114 K HA -0.022 4.297 4.320 -0.001 0.000 0.206 114 K C 0.371 176.935 176.600 -0.059 0.000 1.047 114 K CA 1.273 57.530 56.287 -0.050 0.000 0.937 114 K CB -0.040 32.425 32.500 -0.058 0.000 0.718 114 K HN 0.721 nan 8.250 nan 0.000 0.438 115 K N -0.162 120.173 120.400 -0.109 0.000 2.439 115 K HA 0.514 4.834 4.320 -0.001 0.000 0.260 115 K C -1.396 175.085 176.600 -0.198 0.000 1.032 115 K CA -0.888 55.333 56.287 -0.112 0.000 0.882 115 K CB 2.819 35.264 32.500 -0.093 0.000 1.420 115 K HN -0.274 nan 8.250 nan 0.000 0.455 116 V N 1.733 121.520 119.914 -0.212 0.000 2.686 116 V HA 0.378 4.498 4.120 -0.001 0.000 0.306 116 V C -1.590 174.287 176.094 -0.363 0.000 1.065 116 V CA -0.895 61.177 62.300 -0.380 0.000 0.894 116 V CB 1.814 33.366 31.823 -0.451 0.000 1.004 116 V HN 0.527 nan 8.190 nan 0.000 0.424 117 L N 4.944 125.920 121.223 -0.413 0.000 2.343 117 L HA 0.672 5.012 4.340 -0.001 0.000 0.278 117 L C -1.036 175.657 176.870 -0.295 0.000 0.996 117 L CA 0.053 54.732 54.840 -0.269 0.000 0.831 117 L CB 1.007 42.954 42.059 -0.186 0.000 1.232 117 L HN 0.476 nan 8.230 nan 0.000 0.413 118 F N 2.637 122.579 119.950 -0.014 0.000 2.410 118 F HA 0.227 4.754 4.527 -0.001 0.000 0.348 118 F C 1.576 177.424 175.800 0.080 0.000 1.106 118 F CA 0.086 58.096 58.000 0.015 0.000 1.163 118 F CB 1.587 40.532 39.000 -0.092 0.000 1.129 118 F HN 0.684 nan 8.300 nan 0.000 0.516 119 S N 1.446 117.396 115.700 0.416 0.000 2.754 119 S HA 0.093 4.562 4.470 -0.001 0.000 0.223 119 S C -0.294 174.620 174.600 0.522 0.000 0.951 119 S CA -0.010 58.490 58.200 0.500 0.000 0.954 119 S CB -1.266 62.209 63.200 0.458 0.000 0.780 119 S HN 0.822 nan 8.310 nan 0.000 0.509 120 H N -3.561 115.683 119.070 0.290 0.000 3.017 120 H HA 0.655 5.210 4.556 -0.001 0.000 0.346 120 H C -3.207 172.202 175.328 0.135 0.000 1.286 120 H CA -1.967 54.171 56.048 0.150 0.000 1.120 120 H CB 0.091 29.894 29.762 0.067 0.000 1.860 120 H HN -0.174 nan 8.280 nan 0.000 0.542 121 P HA -0.149 nan 4.420 nan 0.000 0.214 121 P C 0.253 177.487 177.300 -0.111 0.000 1.202 121 P CA 0.482 63.596 63.100 0.023 0.000 0.781 121 P CB -0.357 31.387 31.700 0.073 0.000 0.582 122 S N -0.655 114.955 115.700 -0.151 0.000 2.605 122 S HA -0.203 4.266 4.470 -0.001 0.000 0.309 122 S C 0.845 175.412 174.600 -0.055 0.000 1.257 122 S CA 0.289 58.440 58.200 -0.082 0.000 1.033 122 S CB -1.072 62.076 63.200 -0.088 0.000 0.742 122 S HN 0.364 nan 8.310 nan 0.000 0.487 123 N N 4.099 122.778 118.700 -0.036 0.000 2.878 123 N HA 0.342 5.082 4.740 -0.001 0.000 0.282 123 N C -0.006 175.483 175.510 -0.034 0.000 1.284 123 N CA 0.038 53.072 53.050 -0.028 0.000 1.053 123 N CB -0.940 37.537 38.487 -0.016 0.000 1.382 123 N HN 0.623 nan 8.380 nan 0.000 0.529 124 L N -2.022 119.181 121.223 -0.034 0.000 2.652 124 L HA -0.251 4.088 4.340 -0.001 0.000 0.343 124 L C 0.122 176.951 176.870 -0.069 0.000 0.994 124 L CA 0.006 54.834 54.840 -0.020 0.000 1.206 124 L CB -0.817 41.247 42.059 0.008 0.000 0.936 124 L HN 0.177 nan 8.230 nan 0.000 0.402 125 D N 0.122 120.464 120.400 -0.096 0.000 2.162 125 D HA 0.339 4.979 4.640 -0.001 0.000 0.203 125 D C 0.457 176.462 176.300 -0.491 0.000 0.967 125 D CA 1.779 55.629 54.000 -0.250 0.000 0.840 125 D CB 0.288 40.971 40.800 -0.194 0.000 0.972 125 D HN 0.643 nan 8.370 nan 0.000 0.482 126 A N -0.880 121.750 122.820 -0.316 0.000 2.599 126 A HA 0.522 4.841 4.320 -0.001 0.000 0.294 126 A C -1.108 176.412 177.584 -0.106 0.000 1.055 126 A CA -0.631 51.246 52.037 -0.266 0.000 0.683 126 A CB 1.291 20.096 19.000 -0.325 0.000 1.278 126 A HN -0.115 nan 8.150 nan 0.000 0.412 127 T N 1.543 116.056 114.554 -0.069 0.000 2.786 127 T HA 0.553 4.903 4.350 -0.001 0.000 0.283 127 T C -0.602 174.143 174.700 0.076 0.000 0.992 127 T CA -0.290 61.823 62.100 0.021 0.000 0.954 127 T CB 1.055 69.949 68.868 0.043 0.000 0.934 127 T HN 0.691 nan 8.240 nan 0.000 0.440 128 V N 4.232 124.209 119.914 0.105 0.000 2.394 128 V HA 0.399 4.519 4.120 -0.001 0.000 0.282 128 V C -0.014 176.187 176.094 0.178 0.000 1.031 128 V CA -0.751 61.633 62.300 0.139 0.000 0.881 128 V CB 1.708 33.595 31.823 0.107 0.000 0.982 128 V HN 0.672 nan 8.190 nan 0.000 0.451 129 V N 5.724 125.769 119.914 0.219 0.000 2.277 129 V HA 0.248 4.368 4.120 -0.001 0.000 0.269 129 V C -0.329 175.845 176.094 0.133 0.000 1.036 129 V CA -0.693 61.679 62.300 0.120 0.000 0.821 129 V CB 0.506 32.262 31.823 -0.113 0.000 1.052 129 V HN 0.770 nan 8.190 nan 0.000 0.462 130 Y N 3.817 124.127 120.300 0.017 0.000 2.717 130 Y HA 0.387 4.937 4.550 -0.001 0.000 0.330 130 Y C 1.409 177.322 175.900 0.021 0.000 1.217 130 Y CA 1.922 60.020 58.100 -0.004 0.000 1.506 130 Y CB 0.829 39.253 38.460 -0.060 0.000 1.268 130 Y HN 0.839 nan 8.280 nan 0.000 0.561 131 G N 2.549 111.166 108.800 -0.306 0.000 2.232 131 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.226 131 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.226 131 G C 0.382 175.198 174.900 -0.140 0.000 0.996 131 G CA 0.318 45.304 45.100 -0.189 0.000 0.626 131 G HN 0.673 nan 8.290 nan 0.000 0.509 132 V N 0.779 120.702 119.914 0.014 0.000 2.948 132 V HA 0.248 4.367 4.120 -0.001 0.000 0.234 132 V C 1.345 177.502 176.094 0.104 0.000 1.205 132 V CA 1.680 64.078 62.300 0.163 0.000 1.234 132 V CB 0.436 32.405 31.823 0.244 0.000 1.020 132 V HN 0.686 nan 8.190 nan 0.000 0.491 133 N N 0.490 119.240 118.700 0.083 0.000 2.466 133 N HA -0.013 4.727 4.740 -0.001 0.000 0.272 133 N C 1.270 176.755 175.510 -0.040 0.000 1.455 133 N CA -0.062 53.010 53.050 0.036 0.000 0.875 133 N CB -0.006 38.528 38.487 0.078 0.000 1.372 133 N HN 0.506 nan 8.380 nan 0.000 0.492 134 Q N 0.628 120.340 119.800 -0.147 0.000 2.437 134 Q HA -0.121 4.219 4.340 -0.001 0.000 0.210 134 Q C -0.192 175.752 176.000 -0.092 0.000 0.972 134 Q CA 1.232 56.949 55.803 -0.143 0.000 0.903 134 Q CB -0.327 28.204 28.738 -0.344 0.000 0.967 134 Q HN 0.439 nan 8.270 nan 0.000 0.486 135 D N 0.543 120.884 120.400 -0.098 0.000 2.349 135 D HA -0.096 4.543 4.640 -0.001 0.000 0.224 135 D C 1.170 177.448 176.300 -0.037 0.000 1.029 135 D CA 0.173 54.132 54.000 -0.068 0.000 0.879 135 D CB -0.130 40.624 40.800 -0.076 0.000 0.906 135 D HN 0.398 nan 8.370 nan 0.000 0.528 136 Q N 0.028 119.814 119.800 -0.023 0.000 2.451 136 Q HA 0.184 4.524 4.340 -0.001 0.000 0.206 136 Q C 0.737 176.787 176.000 0.083 0.000 0.947 136 Q CA -0.076 55.731 55.803 0.006 0.000 0.937 136 Q CB 0.673 29.395 28.738 -0.027 0.000 1.025 136 Q HN 0.324 nan 8.270 nan 0.000 0.511 137 L N 1.728 122.993 121.223 0.071 0.000 2.426 137 L HA 0.141 4.480 4.340 -0.001 0.000 0.271 137 L C 0.147 177.012 176.870 -0.008 0.000 1.169 137 L CA 0.443 55.366 54.840 0.137 0.000 0.836 137 L CB 0.515 42.624 42.059 0.084 0.000 1.112 137 L HN 0.095 nan 8.230 nan 0.000 0.465 138 R N 1.515 121.910 120.500 -0.176 0.000 2.836 138 R HA 0.455 4.795 4.340 -0.001 0.000 0.269 138 R C 0.467 176.599 176.300 -0.279 0.000 1.010 138 R CA -0.468 55.413 56.100 -0.365 0.000 0.930 138 R CB 1.491 31.397 30.300 -0.657 0.000 1.218 138 R HN 0.677 nan 8.270 nan 0.000 0.473 139 A N 1.242 123.948 122.820 -0.190 0.000 1.933 139 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 139 A C 1.551 179.075 177.584 -0.102 0.000 1.175 139 A CA 1.759 53.728 52.037 -0.113 0.000 0.628 139 A CB -0.394 18.554 19.000 -0.086 0.000 0.814 139 A HN 0.813 nan 8.150 nan 0.000 0.444 140 E N 0.565 120.676 120.200 -0.149 0.000 2.502 140 E HA -0.091 4.259 4.350 -0.001 0.000 0.194 140 E C -0.475 176.133 176.600 0.012 0.000 1.062 140 E CA -0.070 56.286 56.400 -0.074 0.000 0.867 140 E CB -0.700 28.961 29.700 -0.064 0.000 0.888 140 E HN 0.799 nan 8.360 nan 0.000 0.510 141 H N 1.029 120.087 119.070 -0.019 0.000 2.944 141 H HA 0.255 4.811 4.556 -0.001 0.000 0.278 141 H C 0.662 175.979 175.328 -0.019 0.000 1.083 141 H CA -0.345 55.694 56.048 -0.016 0.000 1.479 141 H CB 0.877 30.628 29.762 -0.018 0.000 1.486 141 H HN 0.054 nan 8.280 nan 0.000 0.493 142 R N 2.747 123.314 120.500 0.112 0.000 2.287 142 R HA 0.237 4.576 4.340 -0.001 0.000 0.197 142 R C -0.124 176.190 176.300 0.024 0.000 0.900 142 R CA 0.353 56.480 56.100 0.045 0.000 1.052 142 R CB 0.889 31.213 30.300 0.039 0.000 1.117 142 R HN 0.442 nan 8.270 nan 0.000 0.568 143 I N 1.618 122.217 120.570 0.048 0.000 2.464 143 I HA 0.271 4.441 4.170 -0.001 0.000 0.277 143 I C -1.001 175.159 176.117 0.071 0.000 1.040 143 I CA -0.695 60.648 61.300 0.071 0.000 1.153 143 I CB 1.931 40.016 38.000 0.141 0.000 1.274 143 I HN -0.240 nan 8.210 nan 0.000 0.469 144 V N 3.702 123.642 119.914 0.044 0.000 2.667 144 V HA 0.504 4.623 4.120 -0.001 0.000 0.308 144 V C 0.086 176.244 176.094 0.107 0.000 1.048 144 V CA -0.550 61.771 62.300 0.034 0.000 0.928 144 V CB 2.117 33.940 31.823 -0.000 0.000 1.004 144 V HN 0.694 nan 8.190 nan 0.000 0.444 145 S N 2.128 117.885 115.700 0.096 0.000 2.549 145 S HA 0.397 4.866 4.470 -0.001 0.000 0.297 145 S C 0.368 175.032 174.600 0.107 0.000 1.115 145 S CA -0.546 57.730 58.200 0.127 0.000 1.059 145 S CB 1.145 64.390 63.200 0.075 0.000 1.046 145 S HN 0.756 nan 8.310 nan 0.000 0.506 146 N N 2.289 121.076 118.700 0.146 0.000 2.268 146 N HA 0.457 5.196 4.740 -0.001 0.000 0.204 146 N C 0.360 176.031 175.510 0.267 0.000 1.124 146 N CA 0.766 53.901 53.050 0.141 0.000 0.838 146 N CB 0.043 38.540 38.487 0.017 0.000 0.994 146 N HN 0.968 nan 8.380 nan 0.000 0.489 147 A N -0.792 122.173 122.820 0.242 0.000 6.215 147 A HA -0.119 4.200 4.320 -0.001 0.000 0.239 147 A C 0.051 177.794 177.584 0.265 0.000 2.274 147 A CA 0.389 52.565 52.037 0.231 0.000 0.700 147 A CB -1.969 17.152 19.000 0.201 0.000 0.946 147 A HN 0.732 nan 8.150 nan 0.000 0.354 148 S N -1.540 114.242 115.700 0.136 0.000 2.600 148 S HA 0.553 5.023 4.470 -0.001 0.000 0.300 148 S C 1.343 175.799 174.600 -0.241 0.000 1.087 148 S CA 0.199 58.333 58.200 -0.109 0.000 0.965 148 S CB 1.044 64.204 63.200 -0.066 0.000 1.089 148 S HN 2.428 nan 8.310 nan 0.000 0.496 149 C N 0.544 119.428 119.300 -0.693 0.000 2.401 149 C HA -0.075 4.385 4.460 -0.001 0.000 0.276 149 C C 2.446 177.421 174.990 -0.024 0.000 1.233 149 C CA 1.522 60.327 59.018 -0.355 0.000 1.753 149 C CB -2.298 25.234 27.740 -0.347 0.000 2.029 149 C HN 0.911 nan 8.230 nan 0.000 0.478 150 T N 0.678 115.218 114.554 -0.024 0.000 2.857 150 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 150 T C 1.908 176.624 174.700 0.026 0.000 1.048 150 T CA 2.047 64.170 62.100 0.038 0.000 1.139 150 T CB -0.550 68.366 68.868 0.080 0.000 0.874 150 T HN 0.689 nan 8.240 nan 0.000 0.455 151 T N 2.462 117.026 114.554 0.016 0.000 2.684 151 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 151 T C 2.028 176.729 174.700 0.002 0.000 1.036 151 T CA 0.973 63.074 62.100 0.001 0.000 1.148 151 T CB -0.384 68.491 68.868 0.012 0.000 0.863 151 T HN 0.369 nan 8.240 nan 0.000 0.436 152 N N 0.355 119.099 118.700 0.073 0.000 2.149 152 N HA -0.115 4.624 4.740 -0.001 0.000 0.188 152 N C 2.082 177.642 175.510 0.083 0.000 1.019 152 N CA 1.390 54.506 53.050 0.110 0.000 0.857 152 N CB -0.284 38.362 38.487 0.266 0.000 0.997 152 N HN 0.435 nan 8.380 nan 0.000 0.426 153 c N 0.032 118.680 118.600 0.081 0.000 2.429 153 c HA -0.045 4.524 4.570 -0.001 0.000 0.277 153 c C 2.538 176.642 174.090 0.023 0.000 1.262 153 c CA 0.093 56.461 56.329 0.065 0.000 1.733 153 c CB -0.857 41.690 42.510 0.061 0.000 2.010 153 c HN 0.389 nan 8.230 nan 0.000 0.483 154 I N -0.435 120.135 120.570 0.000 0.000 3.526 154 I HA 0.197 4.366 4.170 -0.001 0.000 0.294 154 I C 1.995 178.099 176.117 -0.022 0.000 1.229 154 I CA 0.620 61.909 61.300 -0.017 0.000 1.408 154 I CB -0.360 37.630 38.000 -0.018 0.000 1.127 154 I HN 0.195 nan 8.210 nan 0.000 0.439 155 I N 1.839 122.382 120.570 -0.044 0.000 2.151 155 I HA -0.232 3.938 4.170 -0.001 0.000 0.243 155 I C -0.514 175.607 176.117 0.007 0.000 1.080 155 I CA 1.677 62.949 61.300 -0.046 0.000 1.339 155 I CB -1.358 36.431 38.000 -0.352 0.000 1.039 155 I HN 0.188 nan 8.210 nan 0.000 0.409 156 P HA -0.127 nan 4.420 nan 0.000 0.215 156 P C 1.925 179.100 177.300 -0.208 0.000 1.153 156 P CA 1.200 64.257 63.100 -0.073 0.000 0.853 156 P CB 0.042 31.730 31.700 -0.021 0.000 0.788 157 V N -0.502 119.331 119.914 -0.134 0.000 2.427 157 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 157 V C 2.332 178.375 176.094 -0.085 0.000 1.051 157 V CA 1.481 63.703 62.300 -0.130 0.000 1.048 157 V CB -0.996 30.782 31.823 -0.075 0.000 0.666 157 V HN 0.058 nan 8.190 nan 0.000 0.456 158 I N -0.114 120.433 120.570 -0.039 0.000 2.226 158 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 158 I C 2.590 178.653 176.117 -0.091 0.000 1.100 158 I CA 1.802 63.068 61.300 -0.057 0.000 1.374 158 I CB -0.419 37.539 38.000 -0.071 0.000 1.057 158 I HN 0.289 nan 8.210 nan 0.000 0.413 159 K N 1.486 121.911 120.400 0.042 0.000 2.026 159 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 159 K C 2.229 178.837 176.600 0.014 0.000 1.048 159 K CA 1.443 57.816 56.287 0.142 0.000 0.929 159 K CB -0.142 32.582 32.500 0.374 0.000 0.713 159 K HN 0.232 nan 8.250 nan 0.000 0.439 160 L N 1.004 122.159 121.223 -0.112 0.000 2.013 160 L HA -0.254 4.086 4.340 -0.001 0.000 0.212 160 L C 2.469 179.251 176.870 -0.147 0.000 1.073 160 L CA 1.372 56.116 54.840 -0.161 0.000 0.753 160 L CB -0.412 41.484 42.059 -0.271 0.000 0.890 160 L HN 0.271 nan 8.230 nan 0.000 0.432 161 L N -0.890 120.271 121.223 -0.104 0.000 2.156 161 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 161 L C 2.172 179.009 176.870 -0.056 0.000 1.095 161 L CA 1.018 55.819 54.840 -0.065 0.000 0.770 161 L CB -0.482 41.598 42.059 0.036 0.000 0.914 161 L HN 0.274 nan 8.230 nan 0.000 0.439 162 D N 0.082 120.463 120.400 -0.032 0.000 2.117 162 D HA -0.195 4.444 4.640 -0.001 0.000 0.198 162 D C 1.723 178.026 176.300 0.004 0.000 0.982 162 D CA 1.150 55.167 54.000 0.028 0.000 0.828 162 D CB 0.142 40.982 40.800 0.067 0.000 0.967 162 D HN 0.152 nan 8.370 nan 0.000 0.464 163 D N -0.132 120.252 120.400 -0.026 0.000 2.097 163 D HA -0.120 4.520 4.640 -0.001 0.000 0.195 163 D C 1.945 178.171 176.300 -0.123 0.000 0.989 163 D CA 1.547 55.526 54.000 -0.035 0.000 0.827 163 D CB -0.496 40.304 40.800 -0.001 0.000 0.966 163 D HN 0.311 nan 8.370 nan 0.000 0.456 164 A N -0.520 122.114 122.820 -0.310 0.000 1.897 164 A HA -0.108 4.212 4.320 -0.001 0.000 0.215 164 A C 1.393 178.704 177.584 -0.454 0.000 1.181 164 A CA 1.078 52.777 52.037 -0.564 0.000 0.620 164 A CB -0.506 17.815 19.000 -1.133 0.000 0.821 164 A HN 0.396 nan 8.150 nan 0.000 0.443 165 Y N -1.795 118.517 120.300 0.021 0.000 2.499 165 Y HA 0.436 4.986 4.550 -0.001 0.000 0.253 165 Y C 1.123 177.047 175.900 0.039 0.000 1.105 165 Y CA -0.224 57.891 58.100 0.024 0.000 1.240 165 Y CB 0.367 38.832 38.460 0.008 0.000 1.289 165 Y HN 0.392 nan 8.280 nan 0.000 0.534 166 G N 2.495 111.379 108.800 0.140 0.000 2.815 166 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.234 166 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.234 166 G C -0.523 174.455 174.900 0.130 0.000 0.971 166 G CA -0.580 44.598 45.100 0.130 0.000 1.124 166 G HN 0.315 nan 8.290 nan 0.000 0.435 167 I N 1.412 122.058 120.570 0.127 0.000 2.618 167 I HA 0.111 4.281 4.170 -0.001 0.000 0.284 167 I C 1.450 177.602 176.117 0.058 0.000 1.146 167 I CA 0.318 61.632 61.300 0.024 0.000 1.425 167 I CB 0.918 38.825 38.000 -0.155 0.000 1.383 167 I HN 0.713 nan 8.210 nan 0.000 0.562 168 E N 2.978 123.163 120.200 -0.026 0.000 2.152 168 E HA 0.039 4.388 4.350 -0.001 0.000 0.195 168 E C 0.143 176.688 176.600 -0.092 0.000 0.934 168 E CA 0.344 56.739 56.400 -0.009 0.000 0.869 168 E CB 0.483 30.171 29.700 -0.020 0.000 0.842 168 E HN 0.731 nan 8.360 nan 0.000 0.472 169 S N -0.642 114.931 115.700 -0.212 0.000 2.588 169 S HA 0.771 5.241 4.470 -0.001 0.000 0.275 169 S C -0.351 173.888 174.600 -0.601 0.000 1.130 169 S CA -0.521 57.475 58.200 -0.340 0.000 0.855 169 S CB 2.288 65.357 63.200 -0.219 0.000 1.116 169 S HN 0.138 nan 8.310 nan 0.000 0.472 170 G N -0.270 107.920 108.800 -1.016 0.000 2.667 170 G HA2 0.666 4.625 3.960 -0.001 0.000 0.298 170 G HA3 0.666 4.625 3.960 -0.001 0.000 0.298 170 G C -1.423 172.855 174.900 -1.036 0.000 1.377 170 G CA -0.617 43.611 45.100 -1.452 0.000 0.964 170 G HN 0.873 nan 8.290 nan 0.000 0.493 171 T N -0.351 113.882 114.554 -0.536 0.000 2.993 171 T HA 0.614 4.964 4.350 -0.001 0.000 0.312 171 T C -1.197 173.462 174.700 -0.069 0.000 1.115 171 T CA -0.284 61.691 62.100 -0.209 0.000 1.027 171 T CB 1.605 70.378 68.868 -0.159 0.000 1.116 171 T HN 0.731 nan 8.240 nan 0.000 0.464 172 V N 3.343 123.271 119.914 0.022 0.000 2.789 172 V HA 0.710 4.829 4.120 -0.001 0.000 0.311 172 V C -0.226 175.866 176.094 -0.003 0.000 1.073 172 V CA -0.887 61.431 62.300 0.029 0.000 0.921 172 V CB 2.343 34.221 31.823 0.092 0.000 1.009 172 V HN 0.965 nan 8.190 nan 0.000 0.426 173 T N 1.969 116.501 114.554 -0.037 0.000 2.812 173 T HA 0.498 4.848 4.350 -0.001 0.000 0.282 173 T C -0.193 174.453 174.700 -0.091 0.000 0.990 173 T CA -0.366 61.703 62.100 -0.052 0.000 0.960 173 T CB 1.497 70.331 68.868 -0.056 0.000 0.948 173 T HN 0.725 nan 8.240 nan 0.000 0.438 174 T N 3.747 118.229 114.554 -0.120 0.000 2.795 174 T HA 0.535 4.884 4.350 -0.001 0.000 0.282 174 T C 0.156 174.702 174.700 -0.257 0.000 0.980 174 T CA -0.515 61.442 62.100 -0.239 0.000 1.012 174 T CB 0.450 69.092 68.868 -0.377 0.000 0.936 174 T HN 0.442 nan 8.240 nan 0.000 0.457 175 I N 4.393 124.826 120.570 -0.229 0.000 2.371 175 I HA 0.255 4.425 4.170 -0.001 0.000 0.282 175 I C 0.173 176.237 176.117 -0.090 0.000 1.031 175 I CA -0.768 60.461 61.300 -0.117 0.000 1.180 175 I CB 0.404 38.375 38.000 -0.049 0.000 1.336 175 I HN 0.488 nan 8.210 nan 0.000 0.467 176 H N 3.854 122.947 119.070 0.038 0.000 2.481 176 H HA 0.431 4.986 4.556 -0.001 0.000 0.339 176 H C 0.279 175.636 175.328 0.049 0.000 1.131 176 H CA -0.246 55.828 56.048 0.044 0.000 1.301 176 H CB 1.854 31.632 29.762 0.027 0.000 1.476 176 H HN 0.558 nan 8.280 nan 0.000 0.529 177 S N 0.749 116.574 115.700 0.209 0.000 2.521 177 S HA 0.507 4.976 4.470 -0.001 0.000 0.278 177 S C 0.392 175.043 174.600 0.085 0.000 1.140 177 S CA -0.774 57.501 58.200 0.125 0.000 1.028 177 S CB 0.285 63.551 63.200 0.111 0.000 1.203 177 S HN 0.693 nan 8.310 nan 0.000 0.491 178 A N 0.975 123.826 122.820 0.050 0.000 2.785 178 A HA 0.482 4.801 4.320 -0.001 0.000 0.294 178 A C -0.059 177.529 177.584 0.008 0.000 1.597 178 A CA -0.006 52.044 52.037 0.021 0.000 1.283 178 A CB -1.192 17.815 19.000 0.012 0.000 1.088 178 A HN 0.671 nan 8.150 nan 0.000 0.568 193 L N 0.300 121.523 121.223 -0.000 0.000 2.046 193 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 193 L C 2.194 179.065 176.870 0.002 0.000 1.077 193 L CA 1.314 56.155 54.840 0.001 0.000 0.747 193 L CB -0.126 41.935 42.059 0.003 0.000 0.896 193 L HN 0.074 nan 8.230 nan 0.000 0.432 194 R N -0.867 119.634 120.500 0.002 0.000 2.427 194 R HA 0.115 4.455 4.340 -0.001 0.000 0.262 194 R C 1.851 178.152 176.300 0.002 0.000 0.943 194 R CA -0.134 55.968 56.100 0.003 0.000 1.081 194 R CB 0.215 30.519 30.300 0.006 0.000 1.166 194 R HN 0.264 nan 8.270 nan 0.000 0.534 195 R N -0.036 120.464 120.500 -0.001 0.000 2.140 195 R HA -0.023 4.317 4.340 -0.001 0.000 0.213 195 R C 1.767 178.066 176.300 -0.002 0.000 1.059 195 R CA 1.483 57.582 56.100 -0.002 0.000 1.000 195 R CB -0.094 30.202 30.300 -0.006 0.000 0.910 195 R HN 0.189 nan 8.270 nan 0.000 0.455 196 T N -0.477 114.077 114.554 -0.001 0.000 3.118 196 T HA -0.026 4.323 4.350 -0.001 0.000 0.269 196 T C 0.918 175.618 174.700 0.000 0.000 1.166 196 T CA 0.407 62.507 62.100 -0.001 0.000 1.073 196 T CB -0.152 68.715 68.868 -0.001 0.000 0.884 196 T HN -0.103 nan 8.240 nan 0.000 0.550 197 R N 1.559 122.060 120.500 0.001 0.000 2.774 197 R HA 0.663 5.003 4.340 -0.001 0.000 0.269 197 R C 0.836 177.137 176.300 0.002 0.000 1.068 197 R CA -0.050 56.051 56.100 0.002 0.000 1.180 197 R CB -0.120 30.182 30.300 0.003 0.000 1.077 197 R HN 0.437 nan 8.270 nan 0.000 0.513 198 A N 0.821 123.642 122.820 0.002 0.000 2.267 198 A HA 0.545 4.864 4.320 -0.001 0.000 0.271 198 A C -0.219 177.366 177.584 0.003 0.000 1.131 198 A CA -0.001 52.038 52.037 0.002 0.000 0.818 198 A CB 0.110 19.111 19.000 0.002 0.000 1.118 198 A HN 0.713 nan 8.150 nan 0.000 0.501 199 A N -0.058 122.764 122.820 0.003 0.000 2.451 199 A HA 0.482 4.801 4.320 -0.001 0.000 0.266 199 A C 0.940 178.527 177.584 0.004 0.000 1.119 199 A CA 0.388 52.427 52.037 0.003 0.000 0.786 199 A CB -0.370 18.631 19.000 0.003 0.000 1.061 199 A HN 1.763 nan 8.150 nan 0.000 0.503 200 S N 1.028 116.731 115.700 0.006 0.000 2.817 200 S HA 0.215 4.684 4.470 -0.001 0.000 0.262 200 S C 0.215 174.820 174.600 0.008 0.000 1.051 200 S CA 0.203 58.407 58.200 0.006 0.000 1.185 200 S CB -0.269 62.935 63.200 0.006 0.000 1.152 200 S HN 0.818 nan 8.310 nan 0.000 0.653 201 Q N 0.988 120.793 119.800 0.009 0.000 2.457 201 Q HA -0.111 4.228 4.340 -0.001 0.000 0.333 201 Q C -0.905 175.103 176.000 0.013 0.000 1.448 201 Q CA 0.500 56.310 55.803 0.011 0.000 0.891 201 Q CB -1.827 26.917 28.738 0.010 0.000 1.142 201 Q HN 0.565 nan 8.270 nan 0.000 0.375 202 S N 0.150 115.859 115.700 0.014 0.000 2.638 202 S HA 0.635 5.104 4.470 -0.001 0.000 0.298 202 S C 0.293 174.905 174.600 0.020 0.000 1.111 202 S CA -0.761 57.449 58.200 0.015 0.000 1.027 202 S CB 1.039 64.246 63.200 0.013 0.000 1.064 202 S HN 0.343 nan 8.310 nan 0.000 0.525 203 I N 2.566 123.148 120.570 0.020 0.000 2.452 203 I HA 0.243 4.413 4.170 -0.001 0.000 0.287 203 I C -0.611 175.520 176.117 0.023 0.000 1.079 203 I CA 0.330 61.644 61.300 0.024 0.000 1.387 203 I CB 0.116 38.128 38.000 0.020 0.000 1.404 203 I HN 0.360 nan 8.210 nan 0.000 0.522 204 I N 8.648 129.235 120.570 0.028 0.000 2.411 204 I HA 0.319 4.489 4.170 -0.001 0.000 0.284 204 I C -2.375 173.762 176.117 0.034 0.000 1.012 204 I CA -2.165 59.151 61.300 0.026 0.000 1.119 204 I CB 1.541 39.556 38.000 0.024 0.000 1.261 204 I HN 0.228 nan 8.210 nan 0.000 0.448 205 P HA 0.053 nan 4.420 nan 0.000 0.265 205 P C -0.733 176.589 177.300 0.035 0.000 1.193 205 P CA 0.022 63.141 63.100 0.032 0.000 0.765 205 P CB 0.656 32.369 31.700 0.022 0.000 0.823 206 V N -0.028 119.916 119.914 0.049 0.000 3.007 206 V HA 0.540 4.660 4.120 -0.001 0.000 0.311 206 V C -0.512 175.611 176.094 0.048 0.000 1.120 206 V CA -1.032 61.294 62.300 0.044 0.000 0.980 206 V CB 2.346 34.196 31.823 0.045 0.000 1.033 206 V HN 0.223 nan 8.190 nan 0.000 0.429 207 D N 1.696 122.115 120.400 0.031 0.000 2.372 207 D HA 0.461 5.100 4.640 -0.001 0.000 0.243 207 D C -0.180 176.148 176.300 0.046 0.000 1.121 207 D CA 0.595 54.614 54.000 0.033 0.000 0.898 207 D CB 1.826 42.637 40.800 0.019 0.000 1.202 207 D HN 0.904 nan 8.370 nan 0.000 0.428 208 T N 0.397 114.985 114.554 0.056 0.000 2.903 208 T HA 0.328 4.677 4.350 -0.001 0.000 0.299 208 T C 0.137 174.872 174.700 0.057 0.000 1.093 208 T CA -0.650 61.494 62.100 0.074 0.000 1.002 208 T CB 1.179 70.106 68.868 0.098 0.000 1.127 208 T HN 0.193 nan 8.240 nan 0.000 0.488 209 K N 2.650 123.084 120.400 0.056 0.000 2.414 209 K HA 0.290 4.609 4.320 -0.001 0.000 0.204 209 K C 1.436 178.067 176.600 0.052 0.000 1.026 209 K CA -0.175 56.141 56.287 0.049 0.000 1.108 209 K CB 0.264 32.788 32.500 0.039 0.000 0.855 209 K HN 0.347 nan 8.250 nan 0.000 0.517 210 L N 1.068 122.325 121.223 0.057 0.000 2.083 210 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 210 L C 2.069 178.963 176.870 0.039 0.000 1.083 210 L CA 1.802 56.669 54.840 0.045 0.000 0.752 210 L CB -0.393 41.693 42.059 0.045 0.000 0.899 210 L HN 0.201 nan 8.230 nan 0.000 0.433 211 A N -0.608 122.254 122.820 0.070 0.000 1.877 211 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 211 A C 2.460 180.090 177.584 0.076 0.000 1.186 211 A CA 1.887 53.983 52.037 0.098 0.000 0.620 211 A CB -1.219 17.862 19.000 0.136 0.000 0.822 211 A HN 0.539 nan 8.150 nan 0.000 0.443 212 A N -0.575 122.288 122.820 0.071 0.000 1.940 212 A HA 0.088 4.408 4.320 -0.001 0.000 0.219 212 A C 2.397 180.019 177.584 0.063 0.000 1.176 212 A CA 2.021 54.098 52.037 0.067 0.000 0.631 212 A CB -1.358 17.676 19.000 0.057 0.000 0.814 212 A HN 0.755 nan 8.150 nan 0.000 0.446 213 G N -0.214 108.617 108.800 0.053 0.000 2.408 213 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.217 213 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.217 213 G C 1.515 176.455 174.900 0.066 0.000 1.150 213 G CA 1.066 46.200 45.100 0.057 0.000 0.776 213 G HN 0.471 nan 8.290 nan 0.000 0.542 214 I N 1.446 122.028 120.570 0.020 0.000 2.202 214 I HA -0.150 4.020 4.170 -0.001 0.000 0.242 214 I C 3.195 179.413 176.117 0.170 0.000 1.091 214 I CA 1.776 63.083 61.300 0.011 0.000 1.368 214 I CB -0.340 37.442 38.000 -0.363 0.000 1.058 214 I HN 0.309 nan 8.210 nan 0.000 0.410 215 T N -1.401 113.231 114.554 0.130 0.000 2.995 215 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 215 T C 1.985 176.769 174.700 0.141 0.000 1.091 215 T CA 0.682 62.901 62.100 0.199 0.000 1.128 215 T CB -0.330 68.651 68.868 0.188 0.000 0.891 215 T HN 0.292 nan 8.240 nan 0.000 0.492 216 R N -0.620 119.944 120.500 0.106 0.000 2.090 216 R HA 0.072 4.411 4.340 -0.001 0.000 0.228 216 R C 2.068 178.382 176.300 0.024 0.000 1.110 216 R CA 0.962 57.096 56.100 0.057 0.000 0.973 216 R CB -0.372 29.959 30.300 0.051 0.000 0.869 216 R HN 0.494 nan 8.270 nan 0.000 0.440 217 F N -0.233 119.646 119.950 -0.118 0.000 2.270 217 F HA 0.095 4.622 4.527 -0.001 0.000 0.295 217 F C -0.011 175.528 175.800 -0.435 0.000 1.087 217 F CA 0.721 58.535 58.000 -0.310 0.000 1.365 217 F CB 0.399 39.144 39.000 -0.426 0.000 1.056 217 F HN -0.141 nan 8.300 nan 0.000 0.506 218 F N 1.204 121.262 119.950 0.181 0.000 2.371 218 F HA 0.369 4.895 4.527 -0.001 0.000 0.343 218 F C -1.943 173.780 175.800 -0.129 0.000 1.150 218 F CA -2.539 55.439 58.000 -0.036 0.000 1.220 218 F CB 0.214 39.179 39.000 -0.058 0.000 1.475 218 F HN -0.183 nan 8.300 nan 0.000 0.521 219 P HA -0.230 nan 4.420 nan 0.000 0.221 219 P C 1.618 178.917 177.300 -0.001 0.000 1.145 219 P CA 1.160 64.267 63.100 0.012 0.000 0.795 219 P CB 0.114 31.797 31.700 -0.028 0.000 0.775 220 Q N -1.420 118.311 119.800 -0.114 0.000 2.439 220 Q HA -0.107 4.232 4.340 -0.001 0.000 0.211 220 Q C 0.857 176.853 176.000 -0.006 0.000 0.978 220 Q CA 1.360 57.086 55.803 -0.128 0.000 0.897 220 Q CB -0.962 27.634 28.738 -0.238 0.000 0.956 220 Q HN 0.261 nan 8.270 nan 0.000 0.483 221 F N 1.138 121.192 119.950 0.172 0.000 2.727 221 F HA 0.258 4.784 4.527 -0.001 0.000 0.302 221 F C 0.371 176.285 175.800 0.190 0.000 1.097 221 F CA -1.579 56.548 58.000 0.213 0.000 1.330 221 F CB -0.464 38.725 39.000 0.314 0.000 1.084 221 F HN -0.051 nan 8.300 nan 0.000 0.578 222 N N 2.156 121.021 118.700 0.274 0.000 2.219 222 N HA -0.147 4.593 4.740 -0.001 0.000 0.263 222 N C 0.492 176.107 175.510 0.176 0.000 1.269 222 N CA 1.053 54.216 53.050 0.189 0.000 0.831 222 N CB -0.059 38.498 38.487 0.117 0.000 1.059 222 N HN 0.247 nan 8.380 nan 0.000 0.475 223 D N 0.585 121.075 120.400 0.151 0.000 3.059 223 D HA -0.228 4.412 4.640 -0.001 0.000 0.220 223 D C 0.446 176.812 176.300 0.110 0.000 1.169 223 D CA 0.862 54.929 54.000 0.112 0.000 0.902 223 D CB -0.571 40.277 40.800 0.081 0.000 1.116 223 D HN 0.638 nan 8.370 nan 0.000 0.417 224 R N -1.231 119.368 120.500 0.165 0.000 2.531 224 R HA 0.274 4.614 4.340 -0.001 0.000 0.316 224 R C -0.200 176.110 176.300 0.016 0.000 0.955 224 R CA -0.073 56.085 56.100 0.096 0.000 1.120 224 R CB 0.956 31.350 30.300 0.155 0.000 1.361 224 R HN -0.046 nan 8.270 nan 0.000 0.534 225 F N 0.981 120.943 119.950 0.019 0.000 2.561 225 F HA 0.409 4.935 4.527 -0.001 0.000 0.313 225 F C -0.493 175.313 175.800 0.011 0.000 1.126 225 F CA -0.715 57.280 58.000 -0.009 0.000 0.918 225 F CB 1.910 40.920 39.000 0.017 0.000 1.199 225 F HN -0.258 nan 8.300 nan 0.000 0.444 226 E N 2.399 122.707 120.200 0.180 0.000 2.367 226 E HA 0.836 5.185 4.350 -0.001 0.000 0.273 226 E C -1.447 175.236 176.600 0.138 0.000 0.903 226 E CA -1.079 55.398 56.400 0.129 0.000 0.764 226 E CB 2.371 32.095 29.700 0.040 0.000 1.252 226 E HN 0.600 nan 8.360 nan 0.000 0.446 227 A N 1.623 124.505 122.820 0.104 0.000 2.549 227 A HA 0.784 5.104 4.320 -0.001 0.000 0.297 227 A C -0.797 176.817 177.584 0.049 0.000 1.061 227 A CA -0.711 51.374 52.037 0.080 0.000 0.690 227 A CB 0.850 19.908 19.000 0.097 0.000 1.287 227 A HN 0.572 nan 8.150 nan 0.000 0.402 228 I N -1.688 118.900 120.570 0.029 0.000 3.206 228 I HA 1.028 5.197 4.170 -0.001 0.000 0.313 228 I C -0.158 175.969 176.117 0.018 0.000 1.103 228 I CA -1.229 60.085 61.300 0.024 0.000 0.985 228 I CB 2.322 40.330 38.000 0.013 0.000 1.240 228 I HN 1.084 nan 8.210 nan 0.000 0.464 229 A N 1.755 124.594 122.820 0.032 0.000 2.594 229 A HA 0.809 5.128 4.320 -0.001 0.000 0.295 229 A C -1.053 176.566 177.584 0.058 0.000 1.071 229 A CA -0.393 51.666 52.037 0.036 0.000 0.685 229 A CB 1.725 20.791 19.000 0.110 0.000 1.285 229 A HN 1.506 nan 8.150 nan 0.000 0.405 230 V N -1.064 118.881 119.914 0.051 0.000 2.823 230 V HA 0.838 4.957 4.120 -0.001 0.000 0.312 230 V C -0.477 175.684 176.094 0.111 0.000 1.072 230 V CA -1.067 61.272 62.300 0.066 0.000 0.937 230 V CB 1.710 33.552 31.823 0.032 0.000 1.013 230 V HN 0.906 nan 8.190 nan 0.000 0.430 231 R N 1.790 122.353 120.500 0.106 0.000 2.312 231 R HA 0.799 5.138 4.340 -0.001 0.000 0.311 231 R C -0.536 175.809 176.300 0.074 0.000 1.004 231 R CA -0.393 55.774 56.100 0.112 0.000 0.902 231 R CB 1.860 32.204 30.300 0.072 0.000 1.073 231 R HN 0.988 nan 8.270 nan 0.000 0.457 232 V N 0.554 120.515 119.914 0.079 0.000 2.914 232 V HA 0.617 4.736 4.120 -0.001 0.000 0.314 232 V C -2.513 173.614 176.094 0.056 0.000 1.084 232 V CA -2.717 59.618 62.300 0.059 0.000 0.963 232 V CB 2.046 33.904 31.823 0.059 0.000 1.025 232 V HN 0.649 nan 8.190 nan 0.000 0.432 233 P HA 0.302 nan 4.420 nan 0.000 0.231 233 P C 0.003 177.324 177.300 0.035 0.000 1.811 233 P CA 0.282 63.403 63.100 0.034 0.000 1.051 233 P CB -0.414 31.300 31.700 0.024 0.000 1.951 234 T N -0.892 113.689 114.554 0.046 0.000 2.807 234 T HA 0.690 5.040 4.350 -0.001 0.000 0.277 234 T C 0.622 175.344 174.700 0.037 0.000 1.006 234 T CA -1.017 61.110 62.100 0.045 0.000 1.006 234 T CB 0.530 69.439 68.868 0.068 0.000 1.274 234 T HN 0.053 nan 8.240 nan 0.000 0.569 235 I N -0.153 120.435 120.570 0.029 0.000 3.079 235 I HA 0.300 4.470 4.170 -0.001 0.000 0.295 235 I C 0.801 176.943 176.117 0.040 0.000 1.094 235 I CA -0.969 60.340 61.300 0.014 0.000 1.295 235 I CB 0.003 37.999 38.000 -0.006 0.000 1.443 235 I HN 0.710 nan 8.210 nan 0.000 0.607 236 N N 2.484 121.199 118.700 0.025 0.000 3.210 236 N HA 0.084 4.823 4.740 -0.001 0.000 0.314 236 N C -0.988 174.592 175.510 0.118 0.000 1.291 236 N CA -0.112 52.976 53.050 0.063 0.000 1.202 236 N CB -0.189 38.311 38.487 0.022 0.000 1.475 236 N HN 0.473 nan 8.380 nan 0.000 0.554 237 V N 0.612 120.612 119.914 0.144 0.000 2.588 237 V HA 0.339 4.459 4.120 -0.001 0.000 0.304 237 V C 0.075 176.313 176.094 0.241 0.000 1.042 237 V CA -0.623 61.799 62.300 0.203 0.000 0.877 237 V CB 1.976 33.915 31.823 0.193 0.000 0.996 237 V HN 0.328 nan 8.190 nan 0.000 0.425 238 T N 3.868 118.569 114.554 0.245 0.000 2.875 238 T HA 0.724 5.073 4.350 -0.001 0.000 0.284 238 T C 0.020 174.842 174.700 0.204 0.000 0.995 238 T CA -0.295 61.915 62.100 0.183 0.000 1.060 238 T CB 1.661 70.600 68.868 0.118 0.000 0.967 238 T HN 0.912 nan 8.240 nan 0.000 0.476 239 A N 3.018 125.882 122.820 0.074 0.000 2.304 239 A HA 0.782 5.101 4.320 -0.001 0.000 0.323 239 A C -0.464 176.999 177.584 -0.200 0.000 1.195 239 A CA -0.770 51.174 52.037 -0.156 0.000 0.826 239 A CB 0.348 19.159 19.000 -0.315 0.000 1.184 239 A HN 0.858 nan 8.150 nan 0.000 0.496 240 I N 2.178 122.604 120.570 -0.240 0.000 2.389 240 I HA 0.264 4.434 4.170 -0.001 0.000 0.288 240 I C -1.000 174.997 176.117 -0.200 0.000 0.999 240 I CA -0.512 60.678 61.300 -0.183 0.000 1.129 240 I CB 2.014 39.941 38.000 -0.123 0.000 1.288 240 I HN 0.637 nan 8.210 nan 0.000 0.444 241 D N 7.673 127.978 120.400 -0.158 0.000 2.460 241 D HA 0.307 4.946 4.640 -0.001 0.000 0.232 241 D C -1.312 174.931 176.300 -0.096 0.000 1.079 241 D CA -0.423 53.489 54.000 -0.146 0.000 0.864 241 D CB 1.252 41.968 40.800 -0.139 0.000 1.048 241 D HN 0.236 nan 8.370 nan 0.000 0.523 242 L N 3.013 124.185 121.223 -0.086 0.000 2.280 242 L HA 0.527 4.866 4.340 -0.001 0.000 0.287 242 L C -0.934 175.896 176.870 -0.068 0.000 1.023 242 L CA -0.198 54.614 54.840 -0.048 0.000 0.819 242 L CB 1.573 43.619 42.059 -0.021 0.000 1.212 242 L HN 0.195 nan 8.230 nan 0.000 0.420 243 S N 4.769 120.417 115.700 -0.087 0.000 2.498 243 S HA 0.698 5.168 4.470 -0.001 0.000 0.324 243 S C -0.686 173.809 174.600 -0.175 0.000 1.071 243 S CA -0.599 57.532 58.200 -0.114 0.000 1.113 243 S CB 1.103 64.236 63.200 -0.112 0.000 0.976 243 S HN 0.592 nan 8.310 nan 0.000 0.462 244 V N 1.160 120.981 119.914 -0.155 0.000 2.680 244 V HA 0.819 4.938 4.120 -0.001 0.000 0.309 244 V C 0.084 176.091 176.094 -0.146 0.000 1.052 244 V CA -1.025 61.150 62.300 -0.208 0.000 0.908 244 V CB 1.339 33.057 31.823 -0.175 0.000 1.001 244 V HN 0.745 nan 8.190 nan 0.000 0.431 245 T N 1.729 116.185 114.554 -0.163 0.000 2.889 245 T HA 0.759 5.109 4.350 -0.001 0.000 0.291 245 T C -0.049 174.621 174.700 -0.051 0.000 0.995 245 T CA -0.313 61.736 62.100 -0.086 0.000 1.092 245 T CB 1.274 70.088 68.868 -0.090 0.000 0.954 245 T HN 1.741 nan 8.240 nan 0.000 0.506 246 V N 0.423 120.354 119.914 0.029 0.000 2.962 246 V HA 0.569 4.689 4.120 -0.001 0.000 0.313 246 V C 0.814 177.002 176.094 0.157 0.000 1.099 246 V CA -1.258 61.094 62.300 0.087 0.000 0.971 246 V CB 1.901 33.787 31.823 0.106 0.000 1.028 246 V HN 0.814 nan 8.190 nan 0.000 0.430 247 K N 0.619 121.102 120.400 0.137 0.000 1.984 247 K HA 0.072 4.392 4.320 -0.001 0.000 0.209 247 K C 0.439 177.173 176.600 0.223 0.000 1.046 247 K CA 1.284 57.642 56.287 0.120 0.000 0.934 247 K CB -0.076 32.480 32.500 0.093 0.000 0.717 247 K HN 0.633 nan 8.250 nan 0.000 0.438 248 K N 2.319 122.841 120.400 0.203 0.000 2.298 248 K HA 0.103 4.422 4.320 -0.001 0.000 0.280 248 K C -2.465 174.145 176.600 0.016 0.000 1.032 248 K CA -1.793 54.590 56.287 0.160 0.000 0.958 248 K CB 0.650 33.257 32.500 0.178 0.000 0.978 248 K HN 0.031 nan 8.250 nan 0.000 0.472 249 P HA 0.002 nan 4.420 nan 0.000 0.271 249 P C -0.772 176.318 177.300 -0.350 0.000 1.216 249 P CA -0.240 62.593 63.100 -0.445 0.000 0.776 249 P CB 0.847 32.393 31.700 -0.257 0.000 0.881 250 V N -0.441 119.212 119.914 -0.435 0.000 3.147 250 V HA 0.637 4.756 4.120 -0.001 0.000 0.306 250 V C -0.519 175.401 176.094 -0.291 0.000 1.209 250 V CA -1.136 60.923 62.300 -0.401 0.000 1.023 250 V CB 2.109 33.511 31.823 -0.702 0.000 1.059 250 V HN 0.345 nan 8.190 nan 0.000 0.435 251 K N 0.681 120.954 120.400 -0.212 0.000 2.258 251 K HA 0.863 5.182 4.320 -0.001 0.000 0.236 251 K C 1.008 177.536 176.600 -0.120 0.000 1.008 251 K CA -0.199 56.003 56.287 -0.142 0.000 0.869 251 K CB 2.063 34.508 32.500 -0.092 0.000 1.171 251 K HN 0.853 nan 8.250 nan 0.000 0.447 252 A N 1.139 123.913 122.820 -0.078 0.000 1.930 252 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 252 A C 1.661 179.236 177.584 -0.014 0.000 1.175 252 A CA 1.722 53.731 52.037 -0.047 0.000 0.627 252 A CB -0.735 18.247 19.000 -0.029 0.000 0.815 252 A HN 0.893 nan 8.150 nan 0.000 0.443 253 N N 0.147 118.841 118.700 -0.012 0.000 2.331 253 N HA -0.166 4.573 4.740 -0.001 0.000 0.180 253 N C 1.260 176.773 175.510 0.005 0.000 1.019 253 N CA 1.440 54.495 53.050 0.009 0.000 0.881 253 N CB -0.448 38.043 38.487 0.007 0.000 0.972 253 N HN 0.660 nan 8.380 nan 0.000 0.435 254 E N 0.744 120.939 120.200 -0.009 0.000 2.047 254 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 254 E C 2.154 178.793 176.600 0.065 0.000 0.987 254 E CA 0.986 57.395 56.400 0.014 0.000 0.799 254 E CB 0.021 29.712 29.700 -0.015 0.000 0.752 254 E HN 0.101 nan 8.360 nan 0.000 0.449 255 V N 2.374 122.312 119.914 0.039 0.000 2.332 255 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 255 V C 1.886 178.024 176.094 0.073 0.000 1.055 255 V CA 1.802 64.168 62.300 0.110 0.000 1.038 255 V CB -0.544 31.305 31.823 0.043 0.000 0.651 255 V HN 0.270 nan 8.190 nan 0.000 0.450 256 N N -0.234 118.493 118.700 0.045 0.000 2.188 256 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 256 N C 1.606 176.995 175.510 -0.201 0.000 1.018 256 N CA 1.013 54.070 53.050 0.012 0.000 0.858 256 N CB -0.411 38.168 38.487 0.153 0.000 0.989 256 N HN 0.281 nan 8.380 nan 0.000 0.426 257 L N 1.331 122.493 121.223 -0.102 0.000 2.046 257 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 257 L C 2.177 178.975 176.870 -0.121 0.000 1.077 257 L CA 1.072 55.841 54.840 -0.119 0.000 0.747 257 L CB -0.862 41.173 42.059 -0.039 0.000 0.896 257 L HN 0.222 nan 8.230 nan 0.000 0.432 258 L N -1.061 120.130 121.223 -0.053 0.000 2.046 258 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 258 L C 2.288 179.112 176.870 -0.077 0.000 1.077 258 L CA 1.890 56.706 54.840 -0.040 0.000 0.747 258 L CB -0.366 41.700 42.059 0.011 0.000 0.896 258 L HN 0.300 nan 8.230 nan 0.000 0.432 259 L N -0.741 120.416 121.223 -0.109 0.000 2.162 259 L HA -0.160 4.180 4.340 -0.001 0.000 0.205 259 L C 2.640 179.398 176.870 -0.187 0.000 1.086 259 L CA 0.791 55.570 54.840 -0.102 0.000 0.778 259 L CB -0.485 41.567 42.059 -0.012 0.000 0.928 259 L HN 0.357 nan 8.230 nan 0.000 0.446 260 Q N 0.929 120.423 119.800 -0.510 0.000 2.061 260 Q HA -0.244 4.095 4.340 -0.001 0.000 0.204 260 Q C 2.122 178.023 176.000 -0.165 0.000 0.984 260 Q CA 1.796 57.254 55.803 -0.576 0.000 0.846 260 Q CB 0.131 28.407 28.738 -0.769 0.000 0.902 260 Q HN 0.404 nan 8.270 nan 0.000 0.421 261 K N -0.294 120.035 120.400 -0.119 0.000 2.103 261 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 261 K C 2.108 178.731 176.600 0.038 0.000 1.052 261 K CA 0.844 57.115 56.287 -0.027 0.000 0.945 261 K CB -0.129 32.356 32.500 -0.025 0.000 0.722 261 K HN 0.246 nan 8.250 nan 0.000 0.443 262 A N 1.754 124.600 122.820 0.043 0.000 1.908 262 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 262 A C 2.379 180.100 177.584 0.229 0.000 1.181 262 A CA 2.015 54.139 52.037 0.145 0.000 0.627 262 A CB -0.686 18.351 19.000 0.063 0.000 0.818 262 A HN 0.342 nan 8.150 nan 0.000 0.445 263 A N -1.032 121.893 122.820 0.175 0.000 1.930 263 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 263 A C 2.117 179.902 177.584 0.335 0.000 1.175 263 A CA 1.587 53.778 52.037 0.255 0.000 0.627 263 A CB -0.509 18.625 19.000 0.223 0.000 0.815 263 A HN 0.645 nan 8.150 nan 0.000 0.443 264 Q N -0.688 119.234 119.800 0.205 0.000 2.124 264 Q HA -0.026 4.314 4.340 -0.001 0.000 0.202 264 Q C 1.806 177.841 176.000 0.059 0.000 0.977 264 Q CA 1.168 57.041 55.803 0.118 0.000 0.850 264 Q CB -0.175 28.588 28.738 0.042 0.000 0.901 264 Q HN 0.683 nan 8.270 nan 0.000 0.429 265 G N -0.609 108.260 108.800 0.115 0.000 2.968 265 G HA2 0.259 4.218 3.960 -0.001 0.000 0.206 265 G HA3 0.259 4.218 3.960 -0.001 0.000 0.206 265 G C 0.973 175.942 174.900 0.116 0.000 2.051 265 G CA 0.323 45.472 45.100 0.081 0.000 0.773 265 G HN 0.282 nan 8.290 nan 0.000 0.741 266 A N -0.544 122.338 122.820 0.104 0.000 2.015 266 A HA 0.238 4.558 4.320 -0.001 0.000 0.219 266 A C 1.518 179.002 177.584 -0.167 0.000 1.163 266 A CA 0.962 52.983 52.037 -0.025 0.000 0.646 266 A CB -0.427 18.543 19.000 -0.052 0.000 0.806 266 A HN 0.313 nan 8.150 nan 0.000 0.448 267 F N -0.876 119.136 119.950 0.103 0.000 2.668 267 F HA 0.225 4.751 4.527 -0.001 0.000 0.297 267 F C 0.668 176.572 175.800 0.173 0.000 1.124 267 F CA -0.747 57.324 58.000 0.119 0.000 1.353 267 F CB -0.421 38.640 39.000 0.101 0.000 0.992 267 F HN 0.263 nan 8.300 nan 0.000 0.524 268 H N 0.133 119.315 119.070 0.186 0.000 2.929 268 H HA 0.396 4.952 4.556 -0.001 0.000 0.317 268 H C 1.282 176.714 175.328 0.174 0.000 1.031 268 H CA 0.773 56.934 56.048 0.188 0.000 1.466 268 H CB 0.545 30.382 29.762 0.126 0.000 1.482 268 H HN 0.462 nan 8.280 nan 0.000 0.561 269 G N 3.552 112.256 108.800 -0.160 0.000 2.199 269 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.254 269 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.254 269 G C 0.722 175.573 174.900 -0.082 0.000 0.982 269 G CA 0.693 45.660 45.100 -0.223 0.000 0.632 269 G HN 0.602 nan 8.290 nan 0.000 0.529 270 I N -0.693 120.000 120.570 0.204 0.000 3.570 270 I HA 0.287 4.456 4.170 -0.001 0.000 0.270 270 I C 0.642 176.969 176.117 0.350 0.000 1.162 270 I CA 0.309 61.765 61.300 0.259 0.000 1.413 270 I CB 0.695 38.879 38.000 0.306 0.000 1.437 270 I HN -0.003 nan 8.210 nan 0.000 0.457 271 V N 1.844 121.980 119.914 0.369 0.000 2.417 271 V HA 0.351 4.470 4.120 -0.001 0.000 0.291 271 V C -0.839 175.372 176.094 0.196 0.000 1.024 271 V CA -0.606 61.836 62.300 0.236 0.000 0.861 271 V CB 1.538 33.427 31.823 0.110 0.000 0.985 271 V HN 0.103 nan 8.190 nan 0.000 0.436 272 D N 2.036 122.444 120.400 0.013 0.000 2.440 272 D HA 0.514 5.153 4.640 -0.001 0.000 0.258 272 D C -1.388 174.967 176.300 0.091 0.000 1.092 272 D CA -0.253 53.689 54.000 -0.098 0.000 1.016 272 D CB 1.892 42.355 40.800 -0.562 0.000 1.141 272 D HN 0.498 nan 8.370 nan 0.000 0.552 273 Y N -0.339 119.956 120.300 -0.008 0.000 2.479 273 Y HA 0.438 4.988 4.550 -0.001 0.000 0.338 273 Y C -1.350 174.593 175.900 0.072 0.000 1.055 273 Y CA -0.457 57.665 58.100 0.036 0.000 1.023 273 Y CB 1.951 40.438 38.460 0.046 0.000 1.287 273 Y HN 0.227 nan 8.280 nan 0.000 0.447 274 T N 4.143 118.353 114.554 -0.573 0.000 2.912 274 T HA 0.345 4.694 4.350 -0.001 0.000 0.299 274 T C -0.429 173.963 174.700 -0.513 0.000 1.052 274 T CA -0.404 61.498 62.100 -0.330 0.000 0.996 274 T CB 1.661 70.537 68.868 0.014 0.000 1.070 274 T HN 0.887 nan 8.240 nan 0.000 0.465 275 E N 2.494 122.569 120.200 -0.209 0.000 2.538 275 E HA 0.343 4.692 4.350 -0.001 0.000 0.207 275 E C -0.075 176.523 176.600 -0.003 0.000 1.002 275 E CA -0.100 56.248 56.400 -0.085 0.000 0.952 275 E CB 0.413 30.140 29.700 0.044 0.000 1.031 275 E HN 0.538 nan 8.360 nan 0.000 0.476 276 L N 2.339 123.567 121.223 0.007 0.000 2.418 276 L HA 0.269 4.608 4.340 -0.001 0.000 0.265 276 L C -1.878 175.014 176.870 0.037 0.000 1.143 276 L CA -1.951 52.903 54.840 0.022 0.000 0.809 276 L CB 0.138 42.204 42.059 0.011 0.000 1.124 276 L HN -0.108 nan 8.230 nan 0.000 0.456 277 P HA 0.208 nan 4.420 nan 0.000 0.256 277 P C -0.752 176.556 177.300 0.014 0.000 1.688 277 P CA 0.230 63.351 63.100 0.035 0.000 1.162 277 P CB 0.072 31.784 31.700 0.021 0.000 1.870 278 L N 2.603 123.850 121.223 0.040 0.000 2.347 278 L HA 0.719 5.058 4.340 -0.001 0.000 0.268 278 L C 0.811 177.655 176.870 -0.043 0.000 1.019 278 L CA -1.238 53.562 54.840 -0.066 0.000 0.806 278 L CB 1.555 43.505 42.059 -0.182 0.000 1.339 278 L HN 0.075 nan 8.230 nan 0.000 0.463 279 V N -3.564 116.223 119.914 -0.212 0.000 3.160 279 V HA 0.390 4.509 4.120 -0.001 0.000 0.310 279 V C 0.686 176.500 176.094 -0.467 0.000 1.181 279 V CA -0.032 62.144 62.300 -0.207 0.000 1.047 279 V CB 1.461 33.225 31.823 -0.099 0.000 1.068 279 V HN 0.853 nan 8.190 nan 0.000 0.441 280 S N 0.441 115.857 115.700 -0.475 0.000 2.400 280 S HA -0.178 4.292 4.470 -0.001 0.000 0.232 280 S C 1.731 176.196 174.600 -0.224 0.000 1.025 280 S CA 1.829 59.742 58.200 -0.480 0.000 0.993 280 S CB -0.497 62.638 63.200 -0.109 0.000 0.808 280 S HN 1.340 nan 8.310 nan 0.000 0.478 281 V N 2.736 122.531 119.914 -0.198 0.000 2.759 281 V HA -0.132 3.987 4.120 -0.001 0.000 0.256 281 V C 1.500 177.446 176.094 -0.247 0.000 1.080 281 V CA 2.081 64.288 62.300 -0.156 0.000 1.101 281 V CB -0.837 30.916 31.823 -0.116 0.000 0.698 281 V HN 0.433 nan 8.190 nan 0.000 0.477 282 D N -0.142 119.981 120.400 -0.462 0.000 2.351 282 D HA -0.121 4.518 4.640 -0.001 0.000 0.216 282 D C 1.325 177.111 176.300 -0.856 0.000 0.968 282 D CA 1.347 54.937 54.000 -0.684 0.000 0.899 282 D CB -0.096 40.180 40.800 -0.874 0.000 0.907 282 D HN 0.642 nan 8.370 nan 0.000 0.514 283 F N -0.307 119.537 119.950 -0.177 0.000 2.682 283 F HA 0.146 4.672 4.527 -0.001 0.000 0.308 283 F C 0.796 176.614 175.800 0.029 0.000 1.093 283 F CA -0.971 56.986 58.000 -0.073 0.000 1.244 283 F CB -0.208 38.724 39.000 -0.113 0.000 1.052 283 F HN -0.305 nan 8.300 nan 0.000 0.573 284 N N 0.746 119.502 118.700 0.094 0.000 2.412 284 N HA -0.123 4.617 4.740 -0.001 0.000 0.258 284 N C 0.594 176.218 175.510 0.189 0.000 1.236 284 N CA 0.996 54.121 53.050 0.125 0.000 0.882 284 N CB -0.033 38.470 38.487 0.027 0.000 1.066 284 N HN 0.309 nan 8.380 nan 0.000 0.465 285 H N -0.025 119.086 119.070 0.070 0.000 3.237 285 H HA -0.211 4.344 4.556 -0.001 0.000 0.231 285 H C -0.985 174.372 175.328 0.049 0.000 1.148 285 H CA 1.184 57.105 56.048 -0.211 0.000 1.155 285 H CB -1.401 28.181 29.762 -0.301 0.000 1.210 285 H HN 0.678 nan 8.280 nan 0.000 0.317 286 D N 0.655 121.225 120.400 0.285 0.000 2.343 286 D HA 0.067 4.707 4.640 -0.001 0.000 0.255 286 D C -1.334 175.249 176.300 0.471 0.000 1.187 286 D CA -0.964 53.258 54.000 0.370 0.000 0.875 286 D CB 1.168 42.206 40.800 0.396 0.000 1.136 286 D HN 0.263 nan 8.370 nan 0.000 0.469 287 P HA 0.020 nan 4.420 nan 0.000 0.249 287 P C -0.253 177.027 177.300 -0.033 0.000 1.229 287 P CA -0.033 63.113 63.100 0.077 0.000 0.788 287 P CB 0.167 31.825 31.700 -0.070 0.000 1.072 288 H N -0.194 118.936 119.070 0.099 0.000 2.790 288 H HA 0.138 4.693 4.556 -0.001 0.000 0.358 288 H C 1.743 177.128 175.328 0.095 0.000 1.103 288 H CA 0.624 56.722 56.048 0.084 0.000 1.426 288 H CB 0.556 30.380 29.762 0.103 0.000 1.424 288 H HN -0.097 nan 8.280 nan 0.000 0.599 289 S N 1.477 117.293 115.700 0.193 0.000 2.382 289 S HA 0.019 4.488 4.470 -0.001 0.000 0.228 289 S C 0.705 175.404 174.600 0.165 0.000 1.027 289 S CA 1.127 59.426 58.200 0.165 0.000 0.991 289 S CB 0.227 63.517 63.200 0.151 0.000 0.823 289 S HN 0.773 nan 8.310 nan 0.000 0.469 290 A N 0.202 123.125 122.820 0.172 0.000 2.574 290 A HA 0.715 5.034 4.320 -0.001 0.000 0.297 290 A C -1.707 175.915 177.584 0.062 0.000 1.062 290 A CA -0.714 51.381 52.037 0.097 0.000 0.686 290 A CB 0.995 20.027 19.000 0.052 0.000 1.285 290 A HN 0.129 nan 8.150 nan 0.000 0.403 291 I N 1.607 122.167 120.570 -0.017 0.000 2.439 291 I HA 0.356 4.526 4.170 -0.001 0.000 0.283 291 I C -0.250 175.820 176.117 -0.078 0.000 1.023 291 I CA -0.459 60.793 61.300 -0.081 0.000 1.100 291 I CB 1.776 39.644 38.000 -0.220 0.000 1.238 291 I HN 0.316 nan 8.210 nan 0.000 0.445 292 V N 4.872 124.773 119.914 -0.023 0.000 2.508 292 V HA 0.096 4.215 4.120 -0.001 0.000 0.281 292 V C 0.233 176.253 176.094 -0.124 0.000 1.041 292 V CA -0.134 62.148 62.300 -0.030 0.000 1.016 292 V CB 1.055 32.955 31.823 0.129 0.000 0.984 292 V HN 0.632 nan 8.190 nan 0.000 0.478 293 D N 4.293 124.607 120.400 -0.143 0.000 2.411 293 D HA 0.235 4.875 4.640 -0.001 0.000 0.225 293 D C 1.161 177.383 176.300 -0.131 0.000 1.156 293 D CA 0.258 54.190 54.000 -0.113 0.000 0.874 293 D CB 1.612 42.409 40.800 -0.005 0.000 1.034 293 D HN 0.613 nan 8.370 nan 0.000 0.502 294 G N 2.349 110.990 108.800 -0.265 0.000 2.422 294 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 294 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 294 G C 1.501 176.408 174.900 0.013 0.000 1.146 294 G CA 1.386 46.463 45.100 -0.040 0.000 0.769 294 G HN 0.577 nan 8.290 nan 0.000 0.547 295 T N -1.699 112.848 114.554 -0.012 0.000 2.946 295 T HA -0.082 4.267 4.350 -0.001 0.000 0.271 295 T C 1.933 176.640 174.700 0.012 0.000 1.104 295 T CA 1.499 63.610 62.100 0.020 0.000 1.114 295 T CB -0.080 68.810 68.868 0.036 0.000 0.867 295 T HN 0.274 nan 8.240 nan 0.000 0.513 296 Q N 0.703 120.498 119.800 -0.010 0.000 2.281 296 Q HA 0.218 4.557 4.340 -0.001 0.000 0.215 296 Q C 0.507 176.485 176.000 -0.037 0.000 0.867 296 Q CA 0.176 55.959 55.803 -0.033 0.000 0.940 296 Q CB 0.218 28.909 28.738 -0.078 0.000 1.111 296 Q HN 0.500 nan 8.270 nan 0.000 0.513 297 T N 2.744 117.290 114.554 -0.013 0.000 2.934 297 T HA 0.181 4.530 4.350 -0.001 0.000 0.306 297 T C 0.260 174.949 174.700 -0.018 0.000 1.042 297 T CA 0.309 62.405 62.100 -0.008 0.000 1.145 297 T CB 0.551 69.439 68.868 0.035 0.000 0.982 297 T HN -0.066 nan 8.240 nan 0.000 0.544 298 R N 1.539 122.019 120.500 -0.033 0.000 2.651 298 R HA 0.579 4.918 4.340 -0.001 0.000 0.278 298 R C -1.576 174.691 176.300 -0.055 0.000 1.010 298 R CA -0.779 55.296 56.100 -0.040 0.000 0.896 298 R CB 1.956 32.231 30.300 -0.042 0.000 1.211 298 R HN 0.426 nan 8.270 nan 0.000 0.456 299 V N 1.550 121.426 119.914 -0.063 0.000 2.443 299 V HA 0.352 4.472 4.120 -0.001 0.000 0.293 299 V C -0.028 176.023 176.094 -0.070 0.000 1.021 299 V CA -0.776 61.475 62.300 -0.083 0.000 0.848 299 V CB 1.899 33.649 31.823 -0.121 0.000 0.998 299 V HN 0.682 nan 8.190 nan 0.000 0.424 300 S N 3.836 119.500 115.700 -0.061 0.000 2.499 300 S HA 0.637 5.106 4.470 -0.001 0.000 0.275 300 S C 1.010 175.585 174.600 -0.041 0.000 1.257 300 S CA 0.449 58.621 58.200 -0.046 0.000 1.050 300 S CB 1.155 64.332 63.200 -0.039 0.000 0.937 300 S HN 1.563 nan 8.310 nan 0.000 0.490 301 G N 2.944 111.723 108.800 -0.036 0.000 2.611 301 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.301 301 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.301 301 G C 0.567 175.417 174.900 -0.083 0.000 1.233 301 G CA 0.381 45.463 45.100 -0.030 0.000 0.993 301 G HN 1.461 nan 8.290 nan 0.000 0.553 302 A N -2.158 120.584 122.820 -0.130 0.000 2.551 302 A HA 0.576 4.895 4.320 -0.001 0.000 0.252 302 A C 1.143 178.387 177.584 -0.567 0.000 1.199 302 A CA 1.116 52.957 52.037 -0.327 0.000 0.972 302 A CB 0.343 19.123 19.000 -0.366 0.000 1.153 302 A HN 0.734 nan 8.150 nan 0.000 0.559 303 H N -1.823 117.193 119.070 -0.090 0.000 3.440 303 H HA 0.211 4.767 4.556 -0.001 0.000 0.259 303 H C -0.568 174.704 175.328 -0.094 0.000 1.120 303 H CA -0.043 55.950 56.048 -0.092 0.000 1.191 303 H CB 0.974 30.695 29.762 -0.068 0.000 1.537 303 H HN 0.341 nan 8.280 nan 0.000 0.547 304 L N 2.482 123.703 121.223 -0.003 0.000 2.283 304 L HA 0.394 4.733 4.340 -0.001 0.000 0.281 304 L C -0.695 176.134 176.870 -0.068 0.000 1.033 304 L CA -0.342 54.474 54.840 -0.039 0.000 0.848 304 L CB 0.117 42.153 42.059 -0.039 0.000 1.226 304 L HN -0.028 nan 8.230 nan 0.000 0.429 305 I N 4.837 125.362 120.570 -0.075 0.000 2.342 305 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 305 I C 0.139 176.214 176.117 -0.069 0.000 1.010 305 I CA -0.292 60.963 61.300 -0.075 0.000 1.308 305 I CB 0.920 38.882 38.000 -0.063 0.000 1.400 305 I HN 0.566 nan 8.210 nan 0.000 0.488 306 K N 4.874 125.235 120.400 -0.065 0.000 2.274 306 K HA 0.495 4.814 4.320 -0.001 0.000 0.262 306 K C -0.835 175.727 176.600 -0.063 0.000 0.961 306 K CA -0.342 55.905 56.287 -0.068 0.000 0.833 306 K CB 1.697 34.155 32.500 -0.070 0.000 1.102 306 K HN 0.609 nan 8.250 nan 0.000 0.436 307 T N 3.904 118.415 114.554 -0.072 0.000 2.876 307 T HA 0.422 4.772 4.350 -0.001 0.000 0.289 307 T C -1.610 173.009 174.700 -0.136 0.000 1.014 307 T CA -0.805 61.247 62.100 -0.080 0.000 0.986 307 T CB 0.937 69.776 68.868 -0.048 0.000 1.021 307 T HN 0.481 nan 8.240 nan 0.000 0.458 308 L N 6.007 127.115 121.223 -0.192 0.000 2.282 308 L HA 0.783 5.123 4.340 -0.001 0.000 0.288 308 L C -1.167 175.454 176.870 -0.415 0.000 1.033 308 L CA -0.287 54.355 54.840 -0.331 0.000 0.807 308 L CB 1.297 43.108 42.059 -0.413 0.000 1.209 308 L HN 0.499 nan 8.230 nan 0.000 0.423 309 V N 4.488 124.145 119.914 -0.428 0.000 2.588 309 V HA 0.419 4.538 4.120 -0.001 0.000 0.304 309 V C -0.849 175.010 176.094 -0.393 0.000 1.042 309 V CA -0.667 61.424 62.300 -0.348 0.000 0.877 309 V CB 1.503 33.226 31.823 -0.167 0.000 0.996 309 V HN 0.741 nan 8.190 nan 0.000 0.425 310 W N 3.559 124.704 121.300 -0.258 0.000 2.449 310 W HA 0.685 5.345 4.660 -0.001 0.000 0.331 310 W C 0.009 176.415 176.519 -0.188 0.000 1.119 310 W CA -0.465 56.701 57.345 -0.300 0.000 1.240 310 W CB 1.666 30.680 29.460 -0.744 0.000 1.251 310 W HN 0.859 nan 8.180 nan 0.000 0.576 311 c N 0.415 119.146 118.600 0.219 0.000 3.090 311 c HA 0.326 4.895 4.570 -0.001 0.000 0.347 311 c C -0.765 173.472 174.090 0.245 0.000 1.147 311 c CA -1.032 55.416 56.329 0.197 0.000 1.305 311 c CB 1.266 43.870 42.510 0.156 0.000 1.692 311 c HN 0.701 nan 8.230 nan 0.000 0.506 312 D N 2.851 123.419 120.400 0.281 0.000 2.453 312 D HA 0.114 4.754 4.640 -0.001 0.000 0.223 312 D C 1.277 177.760 176.300 0.304 0.000 1.183 312 D CA 0.136 54.324 54.000 0.313 0.000 0.933 312 D CB 0.425 41.459 40.800 0.390 0.000 1.038 312 D HN 0.726 nan 8.370 nan 0.000 0.513 313 N N 3.184 122.034 118.700 0.249 0.000 2.223 313 N HA -0.194 4.546 4.740 -0.001 0.000 0.185 313 N C 1.011 176.661 175.510 0.233 0.000 1.016 313 N CA 0.913 54.088 53.050 0.209 0.000 0.863 313 N CB -0.006 38.576 38.487 0.158 0.000 0.983 313 N HN 0.513 nan 8.380 nan 0.000 0.429 314 E N -0.145 120.219 120.200 0.274 0.000 2.076 314 E HA -0.047 4.302 4.350 -0.001 0.000 0.190 314 E C 1.689 178.509 176.600 0.367 0.000 0.979 314 E CA 0.343 56.926 56.400 0.305 0.000 0.807 314 E CB -0.171 29.723 29.700 0.322 0.000 0.761 314 E HN 0.426 nan 8.360 nan 0.000 0.454 315 W N 1.186 122.593 121.300 0.178 0.000 2.407 315 W HA -0.091 4.569 4.660 -0.001 0.000 0.305 315 W C 2.050 178.588 176.519 0.031 0.000 1.196 315 W CA 1.509 58.881 57.345 0.046 0.000 1.311 315 W CB -0.214 29.248 29.460 0.003 0.000 1.135 315 W HN 0.112 nan 8.180 nan 0.000 0.514 316 G N 0.397 109.277 108.800 0.134 0.000 2.446 316 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.217 316 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.217 316 G C 1.331 176.219 174.900 -0.021 0.000 1.168 316 G CA 1.049 46.164 45.100 0.025 0.000 0.771 316 G HN 0.303 nan 8.290 nan 0.000 0.551 317 F N 2.367 122.285 119.950 -0.054 0.000 2.171 317 F HA 0.060 4.586 4.527 -0.001 0.000 0.300 317 F C 2.772 178.489 175.800 -0.139 0.000 1.090 317 F CA 1.233 59.196 58.000 -0.061 0.000 1.293 317 F CB -0.152 38.850 39.000 0.003 0.000 1.013 317 F HN 0.227 nan 8.300 nan 0.000 0.486 318 A N 0.067 122.801 122.820 -0.143 0.000 1.930 318 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 318 A C 2.115 179.406 177.584 -0.489 0.000 1.175 318 A CA 1.641 53.492 52.037 -0.309 0.000 0.627 318 A CB -0.826 18.007 19.000 -0.279 0.000 0.815 318 A HN 0.499 nan 8.150 nan 0.000 0.443 319 N N -0.539 117.816 118.700 -0.575 0.000 2.244 319 N HA -0.103 4.636 4.740 -0.001 0.000 0.183 319 N C 1.694 176.916 175.510 -0.479 0.000 1.016 319 N CA 0.759 53.483 53.050 -0.544 0.000 0.866 319 N CB -0.183 37.965 38.487 -0.565 0.000 0.980 319 N HN 0.273 nan 8.380 nan 0.000 0.430 320 R N 0.868 121.092 120.500 -0.460 0.000 2.115 320 R HA 0.038 4.377 4.340 -0.001 0.000 0.226 320 R C 2.056 178.048 176.300 -0.513 0.000 1.100 320 R CA 0.447 56.271 56.100 -0.460 0.000 0.980 320 R CB -0.734 29.383 30.300 -0.305 0.000 0.875 320 R HN 0.267 nan 8.270 nan 0.000 0.445 321 M N 0.578 119.831 119.600 -0.578 0.000 2.108 321 M HA -0.127 4.353 4.480 -0.001 0.000 0.261 321 M C 1.967 178.043 176.300 -0.372 0.000 1.066 321 M CA 1.561 56.572 55.300 -0.483 0.000 1.107 321 M CB -0.205 32.102 32.600 -0.488 0.000 1.356 321 M HN 0.022 nan 8.290 nan 0.000 0.406 322 L N -0.541 120.450 121.223 -0.387 0.000 2.046 322 L HA -0.255 4.085 4.340 -0.001 0.000 0.208 322 L C 2.010 178.657 176.870 -0.370 0.000 1.077 322 L CA 1.202 55.835 54.840 -0.345 0.000 0.747 322 L CB -1.108 40.746 42.059 -0.342 0.000 0.896 322 L HN 0.302 nan 8.230 nan 0.000 0.432 323 D N -0.448 119.636 120.400 -0.527 0.000 2.084 323 D HA -0.151 4.489 4.640 -0.001 0.000 0.194 323 D C 2.179 178.175 176.300 -0.506 0.000 0.990 323 D CA 1.810 55.357 54.000 -0.756 0.000 0.826 323 D CB -0.407 39.401 40.800 -1.654 0.000 0.971 323 D HN 0.221 nan 8.370 nan 0.000 0.453 324 T N 0.485 114.811 114.554 -0.379 0.000 2.720 324 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 324 T C 2.013 176.658 174.700 -0.092 0.000 1.037 324 T CA 1.769 63.833 62.100 -0.060 0.000 1.144 324 T CB -0.593 68.249 68.868 -0.044 0.000 0.864 324 T HN 0.148 nan 8.240 nan 0.000 0.444 325 T N 2.582 117.034 114.554 -0.170 0.000 2.580 325 T HA -0.082 4.268 4.350 -0.001 0.000 0.265 325 T C 1.987 176.611 174.700 -0.126 0.000 1.063 325 T CA 1.255 63.261 62.100 -0.158 0.000 1.170 325 T CB -0.699 68.052 68.868 -0.195 0.000 0.863 325 T HN 0.242 nan 8.240 nan 0.000 0.418 326 L N 0.741 121.880 121.223 -0.139 0.000 2.013 326 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 326 L C 3.009 179.848 176.870 -0.052 0.000 1.073 326 L CA 1.521 56.300 54.840 -0.102 0.000 0.753 326 L CB -0.710 41.280 42.059 -0.115 0.000 0.890 326 L HN 0.282 nan 8.230 nan 0.000 0.432 327 A N -0.780 122.034 122.820 -0.010 0.000 1.972 327 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 327 A C 2.278 179.865 177.584 0.005 0.000 1.169 327 A CA 1.864 53.926 52.037 0.041 0.000 0.635 327 A CB -0.441 18.651 19.000 0.153 0.000 0.810 327 A HN 0.391 nan 8.150 nan 0.000 0.446 328 M N -1.208 118.381 119.600 -0.018 0.000 2.236 328 M HA -0.017 4.463 4.480 -0.001 0.000 0.266 328 M C 2.406 178.679 176.300 -0.045 0.000 1.070 328 M CA 1.233 56.516 55.300 -0.028 0.000 1.137 328 M CB -0.107 32.465 32.600 -0.046 0.000 1.378 328 M HN 0.478 nan 8.290 nan 0.000 0.426 329 A N -0.794 121.990 122.820 -0.060 0.000 1.911 329 A HA 0.018 4.338 4.320 -0.001 0.000 0.212 329 A C 1.242 178.793 177.584 -0.054 0.000 1.189 329 A CA 0.991 52.987 52.037 -0.067 0.000 0.639 329 A CB -0.365 18.583 19.000 -0.086 0.000 0.839 329 A HN 0.359 nan 8.150 nan 0.000 0.449 330 T N 0.517 115.042 114.554 -0.048 0.000 3.400 330 T HA 0.447 4.797 4.350 -0.001 0.000 0.362 330 T C -0.157 174.522 174.700 -0.034 0.000 1.823 330 T CA -0.183 61.892 62.100 -0.041 0.000 1.374 330 T CB 0.276 69.119 68.868 -0.041 0.000 1.130 330 T HN 0.130 nan 8.240 nan 0.000 0.744 331 V N 0.000 119.893 119.914 -0.035 0.000 2.409 331 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 331 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 331 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 331 V HN 0.000 nan 8.190 nan 0.000 0.556