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_Q 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 HPDLRRTRAA DATA SEQUENCE SQSIIPVDTK LAAGITRFFP QFNDRFEAIA VRVPTINVTA IDLSVTVKKP DATA SEQUENCE VKANEVNLLL QKAAQGAFHG IVDYTELPLV SVDFNHDPHS AIVDGTQTRV DATA SEQUENCE SGAHLIKTLV WcDNEWGFAN RMLDTTLAMA TVAF 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 0.000 174.657 174.700 -0.071 0.000 1.109 0 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 0 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 1 V N 2.696 122.557 119.914 -0.089 0.000 2.455 1 V HA 0.375 4.490 4.120 -0.007 0.000 0.273 1 V C 0.819 176.841 176.094 -0.119 0.000 1.045 1 V CA -0.428 61.810 62.300 -0.103 0.000 0.976 1 V CB 0.189 31.944 31.823 -0.114 0.000 0.993 1 V HN 0.770 nan 8.190 nan 0.000 0.475 2 R N 3.787 124.216 120.500 -0.118 0.000 2.234 2 R HA 0.582 4.918 4.340 -0.007 0.000 0.324 2 R C -0.455 175.734 176.300 -0.185 0.000 1.054 2 R CA -0.363 55.658 56.100 -0.132 0.000 0.912 2 R CB 1.469 31.705 30.300 -0.106 0.000 1.030 2 R HN 0.692 nan 8.270 nan 0.000 0.455 3 V N -0.512 119.281 119.914 -0.203 0.000 2.769 3 V HA 0.934 5.050 4.120 -0.007 0.000 0.312 3 V C -0.528 175.379 176.094 -0.311 0.000 1.061 3 V CA -0.936 61.206 62.300 -0.263 0.000 0.931 3 V CB 1.929 33.614 31.823 -0.231 0.000 1.010 3 V HN 0.809 nan 8.190 nan 0.000 0.433 4 A N 5.015 127.563 122.820 -0.454 0.000 2.350 4 A HA 0.900 5.215 4.320 -0.007 0.000 0.324 4 A C -0.778 176.591 177.584 -0.359 0.000 1.118 4 A CA -0.760 50.971 52.037 -0.510 0.000 0.783 4 A CB 1.321 19.616 19.000 -1.175 0.000 1.236 4 A HN 0.819 nan 8.150 nan 0.000 0.457 5 I N 2.371 122.834 120.570 -0.178 0.000 2.312 5 I HA 0.217 4.383 4.170 -0.007 0.000 0.290 5 I C -0.118 176.032 176.117 0.055 0.000 1.008 5 I CA -0.597 60.671 61.300 -0.053 0.000 1.226 5 I CB 0.780 38.808 38.000 0.047 0.000 1.371 5 I HN 0.708 nan 8.210 nan 0.000 0.468 6 N N 5.048 123.795 118.700 0.078 0.000 2.420 6 N HA 0.555 5.290 4.740 -0.007 0.000 0.249 6 N C -0.007 175.646 175.510 0.237 0.000 1.033 6 N CA 0.394 53.583 53.050 0.232 0.000 0.944 6 N CB 0.749 39.443 38.487 0.345 0.000 1.113 6 N HN 0.881 nan 8.380 nan 0.000 0.502 7 G N 2.600 111.544 108.800 0.240 0.000 3.209 7 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.686 7 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.686 7 G C -0.881 174.201 174.900 0.304 0.000 1.065 7 G CA -0.780 44.460 45.100 0.233 0.000 0.812 7 G HN 0.464 nan 8.290 nan 0.000 0.573 8 F N 3.777 123.768 119.950 0.068 0.000 2.893 8 F HA 0.545 5.067 4.527 -0.007 0.000 0.340 8 F C 1.203 177.034 175.800 0.053 0.000 1.300 8 F CA -0.171 57.862 58.000 0.055 0.000 1.227 8 F CB 0.191 39.225 39.000 0.056 0.000 1.044 8 F HN 0.775 nan 8.300 nan 0.000 0.512 9 G N 0.732 109.545 108.800 0.022 0.000 2.504 9 G HA2 0.134 4.089 3.960 -0.007 0.000 0.257 9 G HA3 0.134 4.089 3.960 -0.007 0.000 0.257 9 G C 1.154 175.980 174.900 -0.123 0.000 1.451 9 G CA -0.478 44.598 45.100 -0.040 0.000 1.059 9 G HN 0.291 nan 8.290 nan 0.000 0.550 10 R N -1.078 119.380 120.500 -0.071 0.000 2.091 10 R HA -0.056 4.280 4.340 -0.007 0.000 0.238 10 R C 2.536 178.812 176.300 -0.040 0.000 1.136 10 R CA 1.222 57.283 56.100 -0.064 0.000 0.959 10 R CB -0.429 29.861 30.300 -0.017 0.000 0.856 10 R HN 0.468 nan 8.270 nan 0.000 0.437 11 I N 0.019 120.593 120.570 0.006 0.000 2.202 11 I HA -0.150 4.016 4.170 -0.007 0.000 0.242 11 I C 2.636 178.766 176.117 0.021 0.000 1.091 11 I CA 1.378 62.718 61.300 0.065 0.000 1.368 11 I CB -0.748 37.338 38.000 0.144 0.000 1.058 11 I HN 0.273 nan 8.210 nan 0.000 0.410 12 G N 1.047 109.849 108.800 0.004 0.000 2.491 12 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.218 12 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.218 12 G C 1.802 176.648 174.900 -0.090 0.000 1.180 12 G CA 0.663 45.788 45.100 0.043 0.000 0.774 12 G HN 0.297 nan 8.290 nan 0.000 0.562 13 R N 0.020 120.242 120.500 -0.462 0.000 2.096 13 R HA -0.031 4.305 4.340 -0.007 0.000 0.235 13 R C 2.389 178.570 176.300 -0.199 0.000 1.127 13 R CA 1.090 56.847 56.100 -0.573 0.000 0.968 13 R CB -0.354 29.520 30.300 -0.709 0.000 0.861 13 R HN 0.242 nan 8.270 nan 0.000 0.440 14 N N 0.545 119.197 118.700 -0.079 0.000 2.166 14 N HA -0.108 4.627 4.740 -0.007 0.000 0.186 14 N C 1.862 177.351 175.510 -0.035 0.000 1.019 14 N CA 0.897 53.988 53.050 0.068 0.000 0.856 14 N CB -0.214 38.366 38.487 0.156 0.000 0.993 14 N HN -0.010 nan 8.380 nan 0.000 0.426 15 V N 0.690 120.561 119.914 -0.071 0.000 2.332 15 V HA -0.196 3.920 4.120 -0.007 0.000 0.248 15 V C 2.395 178.434 176.094 -0.092 0.000 1.055 15 V CA 1.206 63.432 62.300 -0.124 0.000 1.038 15 V CB -0.453 31.318 31.823 -0.087 0.000 0.651 15 V HN 0.067 nan 8.190 nan 0.000 0.450 16 V N -0.094 119.817 119.914 -0.005 0.000 2.261 16 V HA -0.283 3.833 4.120 -0.007 0.000 0.246 16 V C 2.555 178.679 176.094 0.049 0.000 1.047 16 V CA 2.286 64.624 62.300 0.063 0.000 1.015 16 V CB -0.794 31.126 31.823 0.160 0.000 0.642 16 V HN 0.487 nan 8.190 nan 0.000 0.446 17 R N 0.264 120.690 120.500 -0.123 0.000 2.081 17 R HA -0.116 4.220 4.340 -0.007 0.000 0.235 17 R C 2.399 178.849 176.300 0.251 0.000 1.131 17 R CA 1.504 57.546 56.100 -0.097 0.000 0.960 17 R CB -0.622 29.621 30.300 -0.094 0.000 0.856 17 R HN 0.539 nan 8.270 nan 0.000 0.436 18 A N 1.293 124.133 122.820 0.034 0.000 1.930 18 A HA -0.120 4.196 4.320 -0.007 0.000 0.217 18 A C 2.084 179.563 177.584 -0.176 0.000 1.175 18 A CA 0.813 52.691 52.037 -0.265 0.000 0.627 18 A CB -0.402 18.062 19.000 -0.892 0.000 0.815 18 A HN 0.235 nan 8.150 nan 0.000 0.443 19 L N -1.159 119.956 121.223 -0.181 0.000 1.990 19 L HA -0.215 4.121 4.340 -0.007 0.000 0.213 19 L C 2.286 178.960 176.870 -0.327 0.000 1.072 19 L CA 2.222 56.894 54.840 -0.280 0.000 0.755 19 L CB -0.903 40.950 42.059 -0.342 0.000 0.889 19 L HN 0.479 nan 8.230 nan 0.000 0.432 20 Y N 0.052 120.209 120.300 -0.239 0.000 2.206 20 Y HA -0.072 4.474 4.550 -0.006 0.000 0.292 20 Y C 2.282 177.985 175.900 -0.328 0.000 1.123 20 Y CA 1.341 59.130 58.100 -0.518 0.000 1.142 20 Y CB -0.368 37.372 38.460 -1.199 0.000 1.006 20 Y HN 0.270 nan 8.280 nan 0.000 0.518 21 E N 0.291 120.566 120.200 0.125 0.000 2.482 21 E HA -0.112 4.234 4.350 -0.007 0.000 0.200 21 E C 1.013 177.778 176.600 0.275 0.000 1.147 21 E CA 0.644 57.280 56.400 0.393 0.000 0.912 21 E CB -0.009 30.038 29.700 0.577 0.000 0.938 21 E HN 0.287 nan 8.360 nan 0.000 0.519 22 R N -2.437 117.926 120.500 -0.229 0.000 1.703 22 R HA -0.075 4.260 4.340 -0.007 0.000 0.358 22 R C 1.012 177.218 176.300 -0.157 0.000 0.191 22 R CA 0.962 56.887 56.100 -0.292 0.000 1.436 22 R CB -1.648 28.385 30.300 -0.445 0.000 1.807 22 R HN 0.087 nan 8.270 nan 0.000 0.184 23 A N 0.852 123.614 122.820 -0.096 0.000 2.066 23 A HA 0.033 4.349 4.320 -0.007 0.000 0.218 23 A C 1.405 178.948 177.584 -0.068 0.000 1.157 23 A CA 1.458 53.462 52.037 -0.056 0.000 0.670 23 A CB -0.265 18.718 19.000 -0.028 0.000 0.804 23 A HN 0.630 nan 8.150 nan 0.000 0.453 24 E N -1.504 118.640 120.200 -0.094 0.000 2.490 24 E HA 0.394 4.739 4.350 -0.007 0.000 0.209 24 E C -0.432 176.100 176.600 -0.113 0.000 0.971 24 E CA -0.024 56.321 56.400 -0.092 0.000 0.988 24 E CB 0.786 30.434 29.700 -0.087 0.000 1.029 24 E HN 0.511 nan 8.360 nan 0.000 0.496 25 I N 0.499 120.981 120.570 -0.146 0.000 2.619 25 I HA 0.274 4.440 4.170 -0.007 0.000 0.292 25 I C -0.861 175.143 176.117 -0.189 0.000 1.100 25 I CA -0.727 60.473 61.300 -0.166 0.000 1.043 25 I CB 2.648 40.531 38.000 -0.195 0.000 1.239 25 I HN -0.184 nan 8.210 nan 0.000 0.420 26 T N 4.840 119.298 114.554 -0.160 0.000 2.893 26 T HA 0.574 4.920 4.350 -0.007 0.000 0.293 26 T C -1.187 173.432 174.700 -0.135 0.000 1.027 26 T CA -0.403 61.609 62.100 -0.146 0.000 0.988 26 T CB 1.599 70.413 68.868 -0.090 0.000 1.043 26 T HN 0.204 nan 8.240 nan 0.000 0.461 27 V N 6.217 126.064 119.914 -0.111 0.000 2.364 27 V HA 0.258 4.374 4.120 -0.007 0.000 0.272 27 V C 1.372 177.420 176.094 -0.076 0.000 1.036 27 V CA -0.187 62.055 62.300 -0.097 0.000 0.880 27 V CB 1.115 32.903 31.823 -0.057 0.000 0.991 27 V HN 0.855 nan 8.190 nan 0.000 0.460 28 V N 2.123 121.975 119.914 -0.102 0.000 3.644 28 V HA 0.771 4.886 4.120 -0.007 0.000 0.267 28 V C 0.574 176.629 176.094 -0.065 0.000 1.277 28 V CA 0.725 62.979 62.300 -0.077 0.000 1.096 28 V CB 0.098 31.880 31.823 -0.069 0.000 0.828 28 V HN 0.919 nan 8.190 nan 0.000 0.446 29 A N -0.082 122.689 122.820 -0.082 0.000 2.594 29 A HA 0.823 5.139 4.320 -0.007 0.000 0.296 29 A C -1.431 176.120 177.584 -0.056 0.000 1.056 29 A CA -0.476 51.547 52.037 -0.024 0.000 0.693 29 A CB 1.382 20.480 19.000 0.163 0.000 1.278 29 A HN 0.289 nan 8.150 nan 0.000 0.408 30 I N 1.417 121.942 120.570 -0.075 0.000 2.569 30 I HA 0.347 4.513 4.170 -0.007 0.000 0.290 30 I C -0.536 175.551 176.117 -0.049 0.000 1.088 30 I CA -0.558 60.670 61.300 -0.120 0.000 1.047 30 I CB 2.468 40.211 38.000 -0.429 0.000 1.237 30 I HN 0.701 nan 8.210 nan 0.000 0.421 31 N N 4.338 123.087 118.700 0.082 0.000 2.408 31 N HA 0.549 5.285 4.740 -0.007 0.000 0.280 31 N C -1.216 174.348 175.510 0.091 0.000 1.002 31 N CA -0.161 52.932 53.050 0.073 0.000 0.907 31 N CB 1.167 39.765 38.487 0.185 0.000 1.161 31 N HN 0.525 nan 8.380 nan 0.000 0.488 32 E N 3.050 123.282 120.200 0.054 0.000 2.343 32 E HA 0.226 4.572 4.350 -0.007 0.000 0.286 32 E C -1.534 175.196 176.600 0.217 0.000 0.915 32 E CA -0.342 56.145 56.400 0.146 0.000 0.784 32 E CB 0.644 30.445 29.700 0.168 0.000 1.251 32 E HN 0.539 nan 8.360 nan 0.000 0.407 33 L N 3.291 124.635 121.223 0.201 0.000 2.583 33 L HA 0.689 5.025 4.340 -0.007 0.000 0.239 33 L C 0.114 177.082 176.870 0.164 0.000 1.347 33 L CA 0.041 55.000 54.840 0.198 0.000 1.246 33 L CB -0.704 41.432 42.059 0.129 0.000 1.496 33 L HN 0.588 nan 8.230 nan 0.000 0.413 37 A N 1.187 124.131 122.820 0.208 0.000 2.019 37 A HA 0.175 4.491 4.320 -0.007 0.000 0.219 37 A C 2.190 179.871 177.584 0.162 0.000 1.164 37 A CA 2.358 54.502 52.037 0.178 0.000 0.644 37 A CB -0.660 18.433 19.000 0.154 0.000 0.805 37 A HN 0.798 nan 8.150 nan 0.000 0.449 38 A N -0.215 122.690 122.820 0.141 0.000 1.851 38 A HA 0.067 4.383 4.320 -0.007 0.000 0.216 38 A C 2.446 180.136 177.584 0.177 0.000 1.195 38 A CA 2.041 54.162 52.037 0.140 0.000 0.622 38 A CB -1.482 17.574 19.000 0.094 0.000 0.831 38 A HN 0.741 nan 8.150 nan 0.000 0.444 39 G N -0.977 107.918 108.800 0.159 0.000 2.422 39 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.218 39 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.218 39 G C 1.647 176.702 174.900 0.257 0.000 1.146 39 G CA 1.208 46.420 45.100 0.186 0.000 0.769 39 G HN 0.460 nan 8.290 nan 0.000 0.547 40 M N 0.883 120.644 119.600 0.270 0.000 2.065 40 M HA -0.063 4.413 4.480 -0.007 0.000 0.259 40 M C 3.049 179.581 176.300 0.387 0.000 1.069 40 M CA 1.706 57.238 55.300 0.386 0.000 1.110 40 M CB -0.271 32.543 32.600 0.356 0.000 1.328 40 M HN 0.303 nan 8.290 nan 0.000 0.405 41 A N -0.925 122.075 122.820 0.299 0.000 1.902 41 A HA -0.237 4.079 4.320 -0.007 0.000 0.217 41 A C 1.825 179.575 177.584 0.276 0.000 1.181 41 A CA 2.191 54.392 52.037 0.274 0.000 0.623 41 A CB -1.098 18.039 19.000 0.230 0.000 0.818 41 A HN 0.604 nan 8.150 nan 0.000 0.443 42 H N -0.076 119.122 119.070 0.214 0.000 2.293 42 H HA -0.021 4.531 4.556 -0.007 0.000 0.300 42 H C 1.748 177.233 175.328 0.262 0.000 1.082 42 H CA 2.064 58.263 56.048 0.251 0.000 1.308 42 H CB -0.304 29.578 29.762 0.200 0.000 1.375 42 H HN 0.331 nan 8.280 nan 0.000 0.495 43 L N -0.252 121.120 121.223 0.248 0.000 2.191 43 L HA -0.142 4.194 4.340 -0.007 0.000 0.212 43 L C 2.352 179.240 176.870 0.030 0.000 1.103 43 L CA 0.712 55.627 54.840 0.125 0.000 0.769 43 L CB -0.308 41.822 42.059 0.119 0.000 0.908 43 L HN 0.339 nan 8.230 nan 0.000 0.438 44 L N 0.044 121.309 121.223 0.070 0.000 2.109 44 L HA -0.162 4.174 4.340 -0.007 0.000 0.207 44 L C 2.430 179.293 176.870 -0.012 0.000 1.086 44 L CA 1.706 56.548 54.840 0.003 0.000 0.760 44 L CB -0.346 41.811 42.059 0.163 0.000 0.910 44 L HN 0.020 nan 8.230 nan 0.000 0.437 45 K N -1.450 118.955 120.400 0.010 0.000 2.116 45 K HA -0.023 4.293 4.320 -0.007 0.000 0.203 45 K C -0.160 176.221 176.600 -0.366 0.000 1.052 45 K CA 1.061 57.275 56.287 -0.122 0.000 0.952 45 K CB -0.121 32.218 32.500 -0.269 0.000 0.729 45 K HN 0.322 nan 8.250 nan 0.000 0.446 46 Y N -0.432 119.799 120.300 -0.115 0.000 2.631 46 Y HA 0.292 4.837 4.550 -0.007 0.000 0.328 46 Y C -0.305 175.549 175.900 -0.077 0.000 1.118 46 Y CA -0.951 57.079 58.100 -0.116 0.000 1.206 46 Y CB 1.405 39.727 38.460 -0.229 0.000 1.337 46 Y HN 0.114 nan 8.280 nan 0.000 0.515 47 D N -0.679 119.796 120.400 0.125 0.000 2.813 47 D HA -0.158 4.478 4.640 -0.007 0.000 0.241 47 D C 0.213 176.527 176.300 0.025 0.000 1.071 47 D CA 1.200 55.237 54.000 0.062 0.000 0.747 47 D CB -1.038 39.795 40.800 0.055 0.000 1.077 47 D HN 0.751 nan 8.370 nan 0.000 0.436 48 T N -4.273 110.292 114.554 0.019 0.000 2.989 48 T HA 0.297 4.643 4.350 -0.007 0.000 0.250 48 T C 0.664 175.342 174.700 -0.036 0.000 0.981 48 T CA 0.643 62.742 62.100 -0.003 0.000 0.980 48 T CB 0.450 69.327 68.868 0.015 0.000 1.133 48 T HN 0.511 nan 8.240 nan 0.000 0.489 49 S N 2.559 118.239 115.700 -0.033 0.000 3.727 49 S HA -0.132 4.334 4.470 -0.007 0.000 0.444 49 S C 0.159 174.695 174.600 -0.107 0.000 0.867 49 S CA 0.870 59.040 58.200 -0.049 0.000 1.324 49 S CB -2.112 61.078 63.200 -0.017 0.000 0.890 49 S HN 1.087 nan 8.310 nan 0.000 0.599 50 H N -1.594 117.314 119.070 -0.270 0.000 2.584 50 H HA 0.218 4.770 4.556 -0.007 0.000 0.199 50 H C 0.058 175.240 175.328 -0.243 0.000 1.124 50 H CA 1.084 56.908 56.048 -0.373 0.000 0.588 50 H CB -0.862 28.364 29.762 -0.894 0.000 1.908 50 H HN 1.932 nan 8.280 nan 0.000 0.426 51 G N 1.632 110.253 108.800 -0.298 0.000 2.662 51 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.686 51 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.686 51 G C -0.881 173.925 174.900 -0.156 0.000 1.271 51 G CA -0.450 44.493 45.100 -0.261 0.000 0.816 51 G HN 0.402 nan 8.290 nan 0.000 0.608 52 R N -0.315 120.121 120.500 -0.107 0.000 2.484 52 R HA 0.287 4.623 4.340 -0.007 0.000 0.293 52 R C 0.883 177.170 176.300 -0.021 0.000 1.023 52 R CA -0.292 55.741 56.100 -0.111 0.000 1.037 52 R CB 0.083 30.266 30.300 -0.195 0.000 0.951 52 R HN 0.627 nan 8.270 nan 0.000 0.418 53 F N 2.766 122.654 119.950 -0.103 0.000 2.480 53 F HA -0.208 4.314 4.527 -0.007 0.000 0.409 53 F C 1.061 176.901 175.800 0.066 0.000 0.979 53 F CA 0.401 58.428 58.000 0.046 0.000 1.184 53 F CB 0.249 39.279 39.000 0.051 0.000 0.925 53 F HN 0.699 nan 8.300 nan 0.000 0.543 54 A N 7.191 129.950 122.820 -0.101 0.000 2.066 54 A HA -0.080 4.236 4.320 -0.007 0.000 0.218 54 A C 0.898 178.161 177.584 -0.534 0.000 1.157 54 A CA 0.243 52.110 52.037 -0.283 0.000 0.670 54 A CB -0.406 18.441 19.000 -0.255 0.000 0.804 54 A HN 0.738 nan 8.150 nan 0.000 0.453 55 W N 0.869 121.601 121.300 -0.946 0.000 2.313 55 W HA 0.235 4.891 4.660 -0.006 0.000 0.328 55 W C 0.419 176.669 176.519 -0.448 0.000 1.197 55 W CA -0.609 56.316 57.345 -0.699 0.000 1.235 55 W CB 0.429 29.336 29.460 -0.922 0.000 1.158 55 W HN 0.250 nan 8.180 nan 0.000 0.578 56 E N 1.587 121.727 120.200 -0.101 0.000 2.415 56 E HA 0.121 4.467 4.350 -0.007 0.000 0.263 56 E C -0.963 175.670 176.600 0.054 0.000 0.995 56 E CA 0.209 56.588 56.400 -0.036 0.000 0.915 56 E CB 0.954 30.635 29.700 -0.031 0.000 0.951 56 E HN 0.065 nan 8.360 nan 0.000 0.449 57 V N 5.560 125.525 119.914 0.084 0.000 2.459 57 V HA 0.474 4.590 4.120 -0.007 0.000 0.295 57 V C 0.022 176.210 176.094 0.157 0.000 1.029 57 V CA -0.569 61.827 62.300 0.161 0.000 0.874 57 V CB 1.757 33.700 31.823 0.200 0.000 0.985 57 V HN 0.637 nan 8.190 nan 0.000 0.438 58 R N 2.833 123.466 120.500 0.222 0.000 2.621 58 R HA 0.505 4.841 4.340 -0.007 0.000 0.284 58 R C -1.321 175.192 176.300 0.354 0.000 0.998 58 R CA -0.529 55.708 56.100 0.229 0.000 0.895 58 R CB 1.897 32.279 30.300 0.138 0.000 1.195 58 R HN 0.708 nan 8.270 nan 0.000 0.450 59 Q N 3.034 123.001 119.800 0.278 0.000 2.337 59 Q HA 0.351 4.687 4.340 -0.007 0.000 0.270 59 Q C -1.657 174.501 176.000 0.263 0.000 1.043 59 Q CA -0.484 55.483 55.803 0.274 0.000 0.794 59 Q CB 2.259 31.112 28.738 0.192 0.000 1.281 59 Q HN 0.674 nan 8.270 nan 0.000 0.446 60 E N 3.083 123.469 120.200 0.311 0.000 2.311 60 E HA 0.396 4.742 4.350 -0.007 0.000 0.281 60 E C -0.787 175.929 176.600 0.194 0.000 0.905 60 E CA -0.208 56.345 56.400 0.255 0.000 0.778 60 E CB 1.097 30.989 29.700 0.320 0.000 1.240 60 E HN 0.767 nan 8.360 nan 0.000 0.410 61 R N 1.371 121.950 120.500 0.132 0.000 3.835 61 R HA -0.245 4.090 4.340 -0.007 0.000 0.455 61 R C -0.188 176.165 176.300 0.089 0.000 0.241 61 R CA 1.905 58.065 56.100 0.100 0.000 1.439 61 R CB -1.176 29.180 30.300 0.093 0.000 0.987 61 R HN 0.778 nan 8.270 nan 0.000 0.570 62 D N 1.625 122.061 120.400 0.060 0.000 2.538 62 D HA 0.053 4.689 4.640 -0.007 0.000 0.234 62 D C -0.393 175.877 176.300 -0.051 0.000 1.191 62 D CA 0.264 54.279 54.000 0.025 0.000 0.828 62 D CB 0.245 41.057 40.800 0.020 0.000 0.981 62 D HN 0.183 nan 8.370 nan 0.000 0.490 63 Q N 0.377 120.139 119.800 -0.064 0.000 2.356 63 Q HA 0.459 4.794 4.340 -0.007 0.000 0.270 63 Q C -1.192 174.642 176.000 -0.277 0.000 1.058 63 Q CA -0.999 54.646 55.803 -0.263 0.000 0.802 63 Q CB 2.933 31.409 28.738 -0.436 0.000 1.303 63 Q HN 0.201 nan 8.270 nan 0.000 0.444 64 L N 2.309 123.307 121.223 -0.375 0.000 2.322 64 L HA 0.609 4.945 4.340 -0.007 0.000 0.281 64 L C -1.626 175.029 176.870 -0.358 0.000 1.014 64 L CA -0.312 54.405 54.840 -0.206 0.000 0.815 64 L CB 0.907 42.889 42.059 -0.129 0.000 1.247 64 L HN 0.423 nan 8.230 nan 0.000 0.421 65 F N 4.401 124.382 119.950 0.052 0.000 2.458 65 F HA 0.655 5.178 4.527 -0.007 0.000 0.336 65 F C -0.159 175.676 175.800 0.058 0.000 1.114 65 F CA -0.819 57.214 58.000 0.054 0.000 0.987 65 F CB 1.980 41.011 39.000 0.051 0.000 1.130 65 F HN 0.071 nan 8.300 nan 0.000 0.458 66 V N 3.265 123.290 119.914 0.186 0.000 2.380 66 V HA 0.640 4.756 4.120 -0.007 0.000 0.286 66 V C 0.522 176.650 176.094 0.058 0.000 1.015 66 V CA -0.231 62.099 62.300 0.049 0.000 0.834 66 V CB 0.631 32.345 31.823 -0.182 0.000 1.009 66 V HN 1.111 nan 8.190 nan 0.000 0.428 67 G N 5.074 113.961 108.800 0.144 0.000 2.629 67 G HA2 -0.312 3.643 3.960 -0.007 0.000 0.313 67 G HA3 -0.312 3.643 3.960 -0.007 0.000 0.313 67 G C 0.547 175.556 174.900 0.182 0.000 1.217 67 G CA 0.848 46.071 45.100 0.204 0.000 0.994 67 G HN 0.594 nan 8.290 nan 0.000 0.549 68 D N 1.883 122.404 120.400 0.201 0.000 2.249 68 D HA 0.126 4.762 4.640 -0.007 0.000 0.205 68 D C 0.603 177.042 176.300 0.231 0.000 0.962 68 D CA 0.747 54.858 54.000 0.185 0.000 0.860 68 D CB -0.248 40.641 40.800 0.148 0.000 0.955 68 D HN 0.452 nan 8.370 nan 0.000 0.505 69 D N 1.107 121.647 120.400 0.234 0.000 2.455 69 D HA 0.269 4.904 4.640 -0.007 0.000 0.241 69 D C 0.193 176.594 176.300 0.168 0.000 1.138 69 D CA 0.274 54.393 54.000 0.199 0.000 0.877 69 D CB 1.117 42.057 40.800 0.234 0.000 1.187 69 D HN -0.034 nan 8.370 nan 0.000 0.451 70 A N 2.845 125.711 122.820 0.076 0.000 2.306 70 A HA 0.656 4.972 4.320 -0.007 0.000 0.314 70 A C -0.086 177.394 177.584 -0.174 0.000 1.164 70 A CA -0.603 51.344 52.037 -0.150 0.000 0.822 70 A CB 0.620 19.578 19.000 -0.070 0.000 1.130 70 A HN 0.574 nan 8.150 nan 0.000 0.496 71 I N 2.173 122.559 120.570 -0.307 0.000 2.534 71 I HA 0.290 4.456 4.170 -0.007 0.000 0.286 71 I C 0.192 176.175 176.117 -0.224 0.000 1.094 71 I CA -0.458 60.722 61.300 -0.199 0.000 1.055 71 I CB 1.658 39.567 38.000 -0.152 0.000 1.225 71 I HN 0.721 nan 8.210 nan 0.000 0.435 72 R N 4.829 125.241 120.500 -0.147 0.000 2.442 72 R HA 0.401 4.737 4.340 -0.007 0.000 0.291 72 R C -1.046 175.174 176.300 -0.134 0.000 1.069 72 R CA -0.154 55.873 56.100 -0.121 0.000 1.022 72 R CB 1.049 31.318 30.300 -0.051 0.000 0.976 72 R HN 0.387 nan 8.270 nan 0.000 0.443 73 V N 7.095 126.913 119.914 -0.160 0.000 2.370 73 V HA 0.320 4.436 4.120 -0.007 0.000 0.283 73 V C -0.001 175.908 176.094 -0.307 0.000 1.023 73 V CA -0.573 61.588 62.300 -0.232 0.000 0.857 73 V CB 1.411 33.102 31.823 -0.220 0.000 0.985 73 V HN 0.603 nan 8.190 nan 0.000 0.443 74 L N 4.807 125.829 121.223 -0.334 0.000 2.330 74 L HA 0.628 4.964 4.340 -0.007 0.000 0.271 74 L C 0.017 176.591 176.870 -0.494 0.000 1.013 74 L CA -0.624 54.018 54.840 -0.329 0.000 0.816 74 L CB 1.477 43.442 42.059 -0.156 0.000 1.287 74 L HN 0.583 nan 8.230 nan 0.000 0.435 75 H N 1.226 120.296 119.070 0.000 0.000 2.355 75 H HA 0.316 4.868 4.556 -0.007 0.000 0.232 75 H C -0.942 174.391 175.328 0.009 0.000 1.422 75 H CA -0.437 55.621 56.048 0.017 0.000 1.261 75 H CB 0.508 30.281 29.762 0.019 0.000 1.595 75 H HN 0.476 nan 8.280 nan 0.000 0.529 76 E N 1.263 121.498 120.200 0.058 0.000 2.156 76 E HA 0.221 4.567 4.350 -0.007 0.000 0.279 76 E C 0.858 177.490 176.600 0.053 0.000 0.965 76 E CA -0.514 55.898 56.400 0.020 0.000 0.789 76 E CB 2.077 31.733 29.700 -0.074 0.000 1.098 76 E HN 0.438 nan 8.360 nan 0.000 0.397 77 R N 0.794 121.326 120.500 0.053 0.000 2.193 77 R HA 0.027 4.363 4.340 -0.007 0.000 0.213 77 R C 0.828 177.161 176.300 0.056 0.000 1.055 77 R CA 0.462 56.607 56.100 0.076 0.000 0.995 77 R CB 0.353 30.691 30.300 0.062 0.000 0.893 77 R HN 0.114 nan 8.270 nan 0.000 0.459 78 S N 0.626 116.324 115.700 -0.003 0.000 2.474 78 S HA 0.232 4.698 4.470 -0.007 0.000 0.320 78 S C 1.182 175.710 174.600 -0.120 0.000 1.067 78 S CA -0.536 57.636 58.200 -0.047 0.000 1.127 78 S CB 0.445 63.615 63.200 -0.051 0.000 0.971 78 S HN 0.172 nan 8.310 nan 0.000 0.472 79 L N 4.068 125.191 121.223 -0.166 0.000 2.137 79 L HA -0.227 4.109 4.340 -0.007 0.000 0.213 79 L C 2.348 179.050 176.870 -0.280 0.000 1.085 79 L CA 1.528 56.195 54.840 -0.288 0.000 0.760 79 L CB -0.420 41.356 42.059 -0.471 0.000 0.893 79 L HN 0.714 nan 8.230 nan 0.000 0.434 80 Q N -0.592 119.089 119.800 -0.199 0.000 2.378 80 Q HA -0.068 4.268 4.340 -0.007 0.000 0.205 80 Q C 1.995 177.886 176.000 -0.180 0.000 0.954 80 Q CA 1.279 56.984 55.803 -0.164 0.000 0.901 80 Q CB 0.012 28.686 28.738 -0.106 0.000 0.981 80 Q HN 0.573 nan 8.270 nan 0.000 0.483 81 S N -0.279 115.304 115.700 -0.194 0.000 2.634 81 S HA 0.187 4.652 4.470 -0.007 0.000 0.221 81 S C 0.488 174.921 174.600 -0.279 0.000 0.952 81 S CA -0.426 57.664 58.200 -0.183 0.000 0.930 81 S CB -0.159 62.967 63.200 -0.123 0.000 0.780 81 S HN 0.108 nan 8.310 nan 0.000 0.498 82 L N 2.345 123.290 121.223 -0.463 0.000 2.395 82 L HA 0.385 4.720 4.340 -0.007 0.000 0.269 82 L C -1.825 174.641 176.870 -0.673 0.000 1.133 82 L CA -2.067 52.296 54.840 -0.795 0.000 0.812 82 L CB 0.513 41.668 42.059 -1.507 0.000 1.125 82 L HN 0.011 nan 8.230 nan 0.000 0.452 83 P HA 0.002 nan 4.420 nan 0.000 0.228 83 P C 0.566 177.967 177.300 0.169 0.000 1.764 83 P CA 0.105 63.131 63.100 -0.124 0.000 0.929 83 P CB -0.208 31.462 31.700 -0.050 0.000 1.675 84 W N 0.309 121.606 121.300 -0.005 0.000 2.358 84 W HA -0.074 4.582 4.660 -0.007 0.000 0.303 84 W C 2.612 179.122 176.519 -0.014 0.000 1.208 84 W CA -0.148 57.192 57.345 -0.009 0.000 1.274 84 W CB -0.375 29.089 29.460 0.007 0.000 1.138 84 W HN 0.090 nan 8.180 nan 0.000 0.515 85 R N 1.428 122.067 120.500 0.232 0.000 2.070 85 R HA -0.210 4.126 4.340 -0.007 0.000 0.233 85 R C 2.193 178.547 176.300 0.089 0.000 1.137 85 R CA 2.048 58.222 56.100 0.123 0.000 0.945 85 R CB -0.706 29.640 30.300 0.077 0.000 0.845 85 R HN 0.235 nan 8.270 nan 0.000 0.430 86 E N 0.530 120.779 120.200 0.081 0.000 2.118 86 E HA -0.213 4.133 4.350 -0.007 0.000 0.195 86 E C 1.719 178.357 176.600 0.063 0.000 0.992 86 E CA 1.315 57.749 56.400 0.057 0.000 0.804 86 E CB -0.133 29.593 29.700 0.042 0.000 0.741 86 E HN 0.426 nan 8.360 nan 0.000 0.458 87 L N -0.159 121.124 121.223 0.101 0.000 2.591 87 L HA 0.186 4.522 4.340 -0.007 0.000 0.228 87 L C 1.314 178.206 176.870 0.037 0.000 1.133 87 L CA 0.376 55.264 54.840 0.079 0.000 0.880 87 L CB 0.168 42.303 42.059 0.127 0.000 1.033 87 L HN 0.436 nan 8.230 nan 0.000 0.450 88 G N 0.601 109.425 108.800 0.040 0.000 2.198 88 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.257 88 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.257 88 G C 0.186 175.063 174.900 -0.039 0.000 1.042 88 G CA 0.044 45.146 45.100 0.003 0.000 0.791 88 G HN 0.093 nan 8.290 nan 0.000 0.502 89 V N 0.882 120.764 119.914 -0.054 0.000 2.434 89 V HA 0.071 4.187 4.120 -0.007 0.000 0.281 89 V C 1.475 177.470 176.094 -0.165 0.000 1.005 89 V CA 0.713 62.905 62.300 -0.180 0.000 1.089 89 V CB 0.742 32.342 31.823 -0.372 0.000 0.978 89 V HN 0.380 nan 8.190 nan 0.000 0.474 90 D N 3.453 123.752 120.400 -0.168 0.000 2.120 90 D HA 0.019 4.655 4.640 -0.007 0.000 0.202 90 D C 0.402 176.594 176.300 -0.180 0.000 0.972 90 D CA 1.190 55.104 54.000 -0.143 0.000 0.837 90 D CB 0.374 41.101 40.800 -0.122 0.000 0.989 90 D HN 0.432 nan 8.370 nan 0.000 0.469 91 V N 1.285 121.054 119.914 -0.242 0.000 2.623 91 V HA 0.260 4.376 4.120 -0.007 0.000 0.304 91 V C -0.124 175.734 176.094 -0.394 0.000 1.054 91 V CA -0.905 61.232 62.300 -0.273 0.000 0.882 91 V CB 2.687 34.378 31.823 -0.220 0.000 1.002 91 V HN -0.259 nan 8.190 nan 0.000 0.424 92 V N 5.818 125.446 119.914 -0.477 0.000 2.432 92 V HA 0.379 4.495 4.120 -0.007 0.000 0.275 92 V C -0.296 175.521 176.094 -0.461 0.000 1.043 92 V CA -0.346 61.595 62.300 -0.599 0.000 0.925 92 V CB 1.426 32.770 31.823 -0.799 0.000 0.985 92 V HN 0.610 nan 8.190 nan 0.000 0.466 93 L N 5.111 126.119 121.223 -0.358 0.000 2.262 93 L HA 0.419 4.754 4.340 -0.007 0.000 0.288 93 L C 0.212 176.966 176.870 -0.193 0.000 1.035 93 L CA 0.264 54.951 54.840 -0.255 0.000 0.820 93 L CB 1.066 43.017 42.059 -0.180 0.000 1.204 93 L HN 0.571 nan 8.230 nan 0.000 0.424 94 D N 2.885 123.166 120.400 -0.198 0.000 2.359 94 D HA 0.153 4.789 4.640 -0.007 0.000 0.230 94 D C -0.372 176.041 176.300 0.189 0.000 1.118 94 D CA -0.253 53.749 54.000 0.003 0.000 0.844 94 D CB 1.244 42.052 40.800 0.013 0.000 1.059 94 D HN 0.587 nan 8.370 nan 0.000 0.493 95 C N 3.099 122.509 119.300 0.184 0.000 2.760 95 C HA 0.144 4.600 4.460 -0.007 0.000 0.293 95 C C 1.702 176.784 174.990 0.152 0.000 1.383 95 C CA -0.360 58.768 59.018 0.184 0.000 1.771 95 C CB -1.098 26.728 27.740 0.143 0.000 2.353 95 C HN 0.588 nan 8.230 nan 0.000 0.578 96 T N 0.584 115.236 114.554 0.163 0.000 3.308 96 T HA 0.102 4.447 4.350 -0.007 0.000 0.255 96 T C 1.888 176.544 174.700 -0.073 0.000 1.162 96 T CA 1.008 63.128 62.100 0.034 0.000 1.031 96 T CB -0.348 68.489 68.868 -0.052 0.000 0.973 96 T HN 0.760 nan 8.240 nan 0.000 0.544 97 G N 1.339 110.129 108.800 -0.016 0.000 2.327 97 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.297 97 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.297 97 G C 1.030 175.559 174.900 -0.618 0.000 0.994 97 G CA 1.220 46.219 45.100 -0.168 0.000 0.735 97 G HN 0.730 nan 8.290 nan 0.000 0.518 98 V N -5.643 113.966 119.914 -0.507 0.000 3.103 98 V HA 0.479 4.595 4.120 -0.007 0.000 0.229 98 V C 1.253 177.096 176.094 -0.419 0.000 1.304 98 V CA -0.234 61.735 62.300 -0.552 0.000 1.298 98 V CB -0.442 31.131 31.823 -0.418 0.000 1.093 98 V HN 0.079 nan 8.190 nan 0.000 0.489 99 Y N 2.347 122.552 120.300 -0.157 0.000 2.550 99 Y HA 0.603 5.148 4.550 -0.007 0.000 0.343 99 Y C 1.412 177.279 175.900 -0.054 0.000 1.245 99 Y CA 0.795 58.749 58.100 -0.244 0.000 1.462 99 Y CB 0.651 39.157 38.460 0.077 0.000 1.340 99 Y HN 0.351 nan 8.280 nan 0.000 0.604 100 G N -0.712 107.879 108.800 -0.348 0.000 4.449 100 G HA2 0.053 4.009 3.960 -0.007 0.000 0.195 100 G HA3 0.053 4.009 3.960 -0.007 0.000 0.195 100 G C -0.228 174.162 174.900 -0.851 0.000 0.806 100 G CA 0.189 44.695 45.100 -0.990 0.000 0.774 100 G HN 0.727 nan 8.290 nan 0.000 0.508 101 S N -0.428 115.159 115.700 -0.189 0.000 2.745 101 S HA 0.582 5.048 4.470 -0.007 0.000 0.292 101 S C 1.264 175.925 174.600 0.102 0.000 1.133 101 S CA 0.032 58.247 58.200 0.024 0.000 0.998 101 S CB 2.396 65.709 63.200 0.188 0.000 1.087 101 S HN 0.226 nan 8.310 nan 0.000 0.551 102 R N 0.573 121.122 120.500 0.080 0.000 2.096 102 R HA -0.169 4.167 4.340 -0.007 0.000 0.240 102 R C 2.298 178.645 176.300 0.079 0.000 1.139 102 R CA 2.032 58.193 56.100 0.101 0.000 0.952 102 R CB -0.645 29.687 30.300 0.054 0.000 0.854 102 R HN 0.920 nan 8.270 nan 0.000 0.436 103 E N -0.593 119.597 120.200 -0.015 0.000 2.086 103 E HA -0.291 4.055 4.350 -0.007 0.000 0.200 103 E C 1.710 178.225 176.600 -0.142 0.000 1.012 103 E CA 2.148 58.469 56.400 -0.133 0.000 0.812 103 E CB -0.119 29.417 29.700 -0.274 0.000 0.743 103 E HN 0.622 nan 8.360 nan 0.000 0.453 104 H N -1.041 118.087 119.070 0.095 0.000 2.357 104 H HA 0.015 4.567 4.556 -0.007 0.000 0.301 104 H C 2.076 177.555 175.328 0.252 0.000 1.082 104 H CA 1.249 57.363 56.048 0.110 0.000 1.342 104 H CB -0.508 29.370 29.762 0.194 0.000 1.389 104 H HN 0.330 nan 8.280 nan 0.000 0.511 105 G N 0.629 109.760 108.800 0.553 0.000 2.440 105 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.218 105 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.218 105 G C 1.440 176.480 174.900 0.235 0.000 1.154 105 G CA 0.947 46.306 45.100 0.432 0.000 0.767 105 G HN 0.435 nan 8.290 nan 0.000 0.552 106 E N 0.286 120.576 120.200 0.150 0.000 2.204 106 E HA 0.035 4.381 4.350 -0.007 0.000 0.194 106 E C 2.827 179.455 176.600 0.046 0.000 0.989 106 E CA 0.542 56.990 56.400 0.079 0.000 0.824 106 E CB -0.076 29.648 29.700 0.040 0.000 0.756 106 E HN 0.447 nan 8.360 nan 0.000 0.477 107 A N 0.910 123.733 122.820 0.005 0.000 1.897 107 A HA -0.159 4.157 4.320 -0.007 0.000 0.215 107 A C 1.783 179.344 177.584 -0.039 0.000 1.181 107 A CA 0.991 52.986 52.037 -0.070 0.000 0.620 107 A CB -0.495 18.402 19.000 -0.172 0.000 0.821 107 A HN 0.240 nan 8.150 nan 0.000 0.443 108 H N -0.120 119.015 119.070 0.108 0.000 2.352 108 H HA -0.069 4.482 4.556 -0.007 0.000 0.299 108 H C 2.063 177.528 175.328 0.228 0.000 1.097 108 H CA 1.805 57.993 56.048 0.234 0.000 1.311 108 H CB -0.239 29.651 29.762 0.214 0.000 1.377 108 H HN 0.490 nan 8.280 nan 0.000 0.504 109 I N 0.522 121.230 120.570 0.230 0.000 2.315 109 I HA -0.185 3.981 4.170 -0.007 0.000 0.248 109 I C 2.771 178.955 176.117 0.112 0.000 1.117 109 I CA 0.784 62.173 61.300 0.148 0.000 1.404 109 I CB -0.248 37.809 38.000 0.095 0.000 1.071 109 I HN 0.131 nan 8.210 nan 0.000 0.419 110 A N 0.753 123.620 122.820 0.077 0.000 1.972 110 A HA -0.135 4.180 4.320 -0.007 0.000 0.219 110 A C 2.420 180.025 177.584 0.036 0.000 1.169 110 A CA 1.798 53.857 52.037 0.037 0.000 0.635 110 A CB -0.645 18.355 19.000 0.001 0.000 0.810 110 A HN 0.432 nan 8.150 nan 0.000 0.446 111 A N -2.150 120.704 122.820 0.056 0.000 2.167 111 A HA 0.407 4.723 4.320 -0.007 0.000 0.214 111 A C 1.683 179.352 177.584 0.141 0.000 1.151 111 A CA 1.336 53.383 52.037 0.018 0.000 0.735 111 A CB -0.616 18.293 19.000 -0.152 0.000 0.802 111 A HN 1.840 nan 8.150 nan 0.000 0.467 112 G N -2.492 106.425 108.800 0.195 0.000 2.159 112 G HA2 0.218 4.174 3.960 -0.007 0.000 0.170 112 G HA3 0.218 4.174 3.960 -0.007 0.000 0.170 112 G C 0.245 175.255 174.900 0.184 0.000 1.007 112 G CA 0.017 45.218 45.100 0.168 0.000 0.672 112 G HN 1.398 nan 8.290 nan 0.000 0.507 113 A N 0.213 123.169 122.820 0.227 0.000 2.401 113 A HA 0.714 5.030 4.320 -0.007 0.000 0.259 113 A C 1.291 178.879 177.584 0.008 0.000 1.103 113 A CA 0.732 52.792 52.037 0.038 0.000 0.789 113 A CB 0.477 19.427 19.000 -0.084 0.000 1.035 113 A HN 0.309 nan 8.150 nan 0.000 0.491 114 K N 0.827 121.200 120.400 -0.046 0.000 2.062 114 K HA -0.024 4.292 4.320 -0.007 0.000 0.205 114 K C 0.169 176.745 176.600 -0.041 0.000 1.051 114 K CA 1.218 57.485 56.287 -0.035 0.000 0.941 114 K CB -0.031 32.441 32.500 -0.047 0.000 0.719 114 K HN 0.706 nan 8.250 nan 0.000 0.440 115 K N -0.097 120.254 120.400 -0.083 0.000 2.495 115 K HA 0.466 4.782 4.320 -0.007 0.000 0.268 115 K C -1.422 175.082 176.600 -0.160 0.000 1.008 115 K CA -0.821 55.415 56.287 -0.085 0.000 0.882 115 K CB 2.898 35.353 32.500 -0.074 0.000 1.443 115 K HN -0.285 nan 8.250 nan 0.000 0.447 116 V N 1.834 121.648 119.914 -0.166 0.000 2.686 116 V HA 0.392 4.508 4.120 -0.007 0.000 0.306 116 V C -1.549 174.363 176.094 -0.303 0.000 1.065 116 V CA -0.865 61.249 62.300 -0.310 0.000 0.894 116 V CB 1.721 33.362 31.823 -0.302 0.000 1.004 116 V HN 0.529 nan 8.190 nan 0.000 0.424 117 L N 5.344 126.345 121.223 -0.371 0.000 2.343 117 L HA 0.682 5.018 4.340 -0.007 0.000 0.278 117 L C -0.962 175.739 176.870 -0.282 0.000 0.996 117 L CA 0.023 54.716 54.840 -0.245 0.000 0.831 117 L CB 0.992 42.944 42.059 -0.177 0.000 1.232 117 L HN 0.459 nan 8.230 nan 0.000 0.413 118 F N 2.377 122.347 119.950 0.034 0.000 2.384 118 F HA 0.260 4.782 4.527 -0.008 0.000 0.338 118 F C 1.700 177.583 175.800 0.139 0.000 1.103 118 F CA 0.404 58.465 58.000 0.102 0.000 1.157 118 F CB 1.620 40.676 39.000 0.094 0.000 1.167 118 F HN 0.685 nan 8.300 nan 0.000 0.529 119 S N 0.251 116.214 115.700 0.438 0.000 2.496 119 S HA -0.028 4.437 4.470 -0.007 0.000 0.224 119 S C 0.191 175.100 174.600 0.515 0.000 0.996 119 S CA 0.260 58.760 58.200 0.500 0.000 0.927 119 S CB -0.930 62.543 63.200 0.455 0.000 0.774 119 S HN 0.776 nan 8.310 nan 0.000 0.524 120 H N -0.174 119.055 119.070 0.265 0.000 2.616 120 H HA 0.676 5.228 4.556 -0.006 0.000 0.353 120 H C -2.494 172.904 175.328 0.117 0.000 1.170 120 H CA -2.267 53.861 56.048 0.132 0.000 1.212 120 H CB 1.184 30.977 29.762 0.050 0.000 1.653 120 H HN -0.162 nan 8.280 nan 0.000 0.537 121 P HA -0.116 nan 4.420 nan 0.000 0.211 121 P C 0.125 177.255 177.300 -0.283 0.000 1.158 121 P CA 0.363 63.392 63.100 -0.118 0.000 0.704 121 P CB -0.308 31.383 31.700 -0.016 0.000 0.618 122 S N -0.895 114.728 115.700 -0.128 0.000 2.589 122 S HA 0.057 4.523 4.470 -0.007 0.000 0.265 122 S C 0.398 174.969 174.600 -0.047 0.000 1.342 122 S CA -0.465 57.701 58.200 -0.056 0.000 1.005 122 S CB -0.713 62.471 63.200 -0.027 0.000 0.909 122 S HN 0.151 nan 8.310 nan 0.000 0.555 123 N N 1.436 120.119 118.700 -0.028 0.000 2.508 123 N HA 0.399 5.135 4.740 -0.007 0.000 0.253 123 N C -0.315 175.182 175.510 -0.022 0.000 1.145 123 N CA -0.110 52.923 53.050 -0.028 0.000 0.973 123 N CB -1.138 37.336 38.487 -0.022 0.000 1.305 123 N HN 0.693 nan 8.380 nan 0.000 0.506 124 L N 0.320 121.538 121.223 -0.008 0.000 0.591 124 L HA -0.297 4.038 4.340 -0.007 0.000 0.356 124 L C 0.417 177.278 176.870 -0.014 0.000 1.007 124 L CA 0.168 55.015 54.840 0.012 0.000 1.223 124 L CB -0.212 41.863 42.059 0.026 0.000 0.022 124 L HN 0.446 nan 8.230 nan 0.000 0.093 125 D N 0.425 120.825 120.400 -0.001 0.000 2.310 125 D HA 0.314 4.950 4.640 -0.007 0.000 0.212 125 D C 0.644 176.767 176.300 -0.295 0.000 0.965 125 D CA 1.638 55.612 54.000 -0.044 0.000 0.879 125 D CB 0.186 41.040 40.800 0.090 0.000 0.921 125 D HN 0.728 nan 8.370 nan 0.000 0.510 126 A N -1.283 121.411 122.820 -0.209 0.000 2.574 126 A HA 0.461 4.777 4.320 -0.007 0.000 0.298 126 A C -1.151 176.365 177.584 -0.113 0.000 0.987 126 A CA -0.739 51.145 52.037 -0.256 0.000 0.678 126 A CB 0.637 19.358 19.000 -0.464 0.000 1.296 126 A HN -0.100 nan 8.150 nan 0.000 0.420 127 T N 1.159 115.658 114.554 -0.091 0.000 2.841 127 T HA 0.611 4.957 4.350 -0.007 0.000 0.285 127 T C -0.810 173.917 174.700 0.045 0.000 0.991 127 T CA -0.426 61.675 62.100 0.001 0.000 0.966 127 T CB 1.392 70.276 68.868 0.026 0.000 0.962 127 T HN 1.013 nan 8.240 nan 0.000 0.438 128 V N 3.549 123.516 119.914 0.089 0.000 2.495 128 V HA 0.513 4.629 4.120 -0.007 0.000 0.298 128 V C -0.309 175.885 176.094 0.167 0.000 1.031 128 V CA -0.792 61.581 62.300 0.121 0.000 0.871 128 V CB 2.008 33.881 31.823 0.082 0.000 0.988 128 V HN 0.699 nan 8.190 nan 0.000 0.432 129 V N 5.141 125.178 119.914 0.205 0.000 2.293 129 V HA 0.276 4.392 4.120 -0.007 0.000 0.275 129 V C -0.470 175.695 176.094 0.119 0.000 1.021 129 V CA -0.711 61.653 62.300 0.106 0.000 0.815 129 V CB 0.856 32.602 31.823 -0.128 0.000 1.025 129 V HN 0.776 nan 8.190 nan 0.000 0.448 130 Y N 3.976 124.281 120.300 0.009 0.000 2.620 130 Y HA 0.402 4.948 4.550 -0.006 0.000 0.330 130 Y C 1.376 177.290 175.900 0.023 0.000 1.186 130 Y CA 1.899 59.995 58.100 -0.007 0.000 1.467 130 Y CB 0.849 39.274 38.460 -0.059 0.000 1.262 130 Y HN 0.861 nan 8.280 nan 0.000 0.550 131 G N 2.587 111.163 108.800 -0.374 0.000 2.232 131 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.226 131 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.226 131 G C 0.394 175.194 174.900 -0.166 0.000 0.996 131 G CA 0.281 45.253 45.100 -0.213 0.000 0.626 131 G HN 0.661 nan 8.290 nan 0.000 0.509 132 V N 1.032 120.934 119.914 -0.019 0.000 2.721 132 V HA 0.227 4.343 4.120 -0.007 0.000 0.236 132 V C 1.527 177.641 176.094 0.033 0.000 1.116 132 V CA 1.795 64.162 62.300 0.111 0.000 1.148 132 V CB 0.154 32.129 31.823 0.253 0.000 0.886 132 V HN 0.667 nan 8.190 nan 0.000 0.490 133 N N 0.517 119.231 118.700 0.024 0.000 2.377 133 N HA -0.016 4.720 4.740 -0.007 0.000 0.259 133 N C 1.349 176.818 175.510 -0.068 0.000 1.332 133 N CA -0.022 53.023 53.050 -0.008 0.000 0.877 133 N CB -0.026 38.483 38.487 0.038 0.000 1.299 133 N HN 0.538 nan 8.380 nan 0.000 0.501 134 Q N 0.923 120.626 119.800 -0.162 0.000 2.364 134 Q HA -0.148 4.188 4.340 -0.007 0.000 0.207 134 Q C -0.001 175.949 176.000 -0.084 0.000 0.970 134 Q CA 1.507 57.226 55.803 -0.140 0.000 0.888 134 Q CB -0.406 28.148 28.738 -0.308 0.000 0.951 134 Q HN 0.416 nan 8.270 nan 0.000 0.469 135 D N 0.441 120.783 120.400 -0.098 0.000 2.363 135 D HA -0.125 4.511 4.640 -0.007 0.000 0.220 135 D C 1.314 177.598 176.300 -0.027 0.000 0.994 135 D CA 0.403 54.367 54.000 -0.060 0.000 0.890 135 D CB -0.226 40.531 40.800 -0.071 0.000 0.906 135 D HN 0.317 nan 8.370 nan 0.000 0.530 136 Q N -0.324 119.463 119.800 -0.023 0.000 2.472 136 Q HA 0.201 4.537 4.340 -0.007 0.000 0.208 136 Q C 0.342 176.399 176.000 0.096 0.000 0.958 136 Q CA -0.024 55.784 55.803 0.009 0.000 0.932 136 Q CB 0.183 28.899 28.738 -0.037 0.000 1.007 136 Q HN 0.346 nan 8.270 nan 0.000 0.508 137 L N 1.575 122.855 121.223 0.095 0.000 2.397 137 L HA 0.181 4.517 4.340 -0.007 0.000 0.271 137 L C 0.221 177.176 176.870 0.141 0.000 1.148 137 L CA -0.071 54.900 54.840 0.218 0.000 0.825 137 L CB 0.471 42.602 42.059 0.119 0.000 1.117 137 L HN 0.057 nan 8.230 nan 0.000 0.456 138 R N 1.557 122.109 120.500 0.088 0.000 2.888 138 R HA 0.450 4.785 4.340 -0.007 0.000 0.266 138 R C 0.565 176.761 176.300 -0.173 0.000 1.020 138 R CA -0.429 55.559 56.100 -0.186 0.000 0.963 138 R CB 1.379 31.418 30.300 -0.435 0.000 1.197 138 R HN 0.678 nan 8.270 nan 0.000 0.481 139 A N 1.196 123.936 122.820 -0.133 0.000 1.986 139 A HA -0.202 4.114 4.320 -0.007 0.000 0.220 139 A C 1.494 179.016 177.584 -0.104 0.000 1.171 139 A CA 1.975 53.957 52.037 -0.091 0.000 0.640 139 A CB -0.384 18.573 19.000 -0.072 0.000 0.811 139 A HN 0.754 nan 8.150 nan 0.000 0.451 140 E N 0.400 120.492 120.200 -0.179 0.000 2.435 140 E HA -0.115 4.231 4.350 -0.007 0.000 0.195 140 E C -0.371 176.179 176.600 -0.084 0.000 1.029 140 E CA 0.080 56.397 56.400 -0.138 0.000 0.865 140 E CB -0.670 28.941 29.700 -0.149 0.000 0.833 140 E HN 0.803 nan 8.360 nan 0.000 0.510 141 H N 1.322 120.385 119.070 -0.012 0.000 3.160 141 H HA 0.230 4.781 4.556 -0.008 0.000 0.257 141 H C 0.805 176.130 175.328 -0.006 0.000 1.140 141 H CA -0.237 55.807 56.048 -0.007 0.000 1.492 141 H CB 0.620 30.376 29.762 -0.009 0.000 1.529 141 H HN 0.067 nan 8.280 nan 0.000 0.490 142 R N 2.738 123.309 120.500 0.118 0.000 2.254 142 R HA 0.223 4.559 4.340 -0.007 0.000 0.193 142 R C -0.094 176.238 176.300 0.054 0.000 0.929 142 R CA 0.426 56.562 56.100 0.060 0.000 1.038 142 R CB 0.839 31.164 30.300 0.043 0.000 1.009 142 R HN 0.457 nan 8.270 nan 0.000 0.512 143 I N 1.725 122.348 120.570 0.088 0.000 2.420 143 I HA 0.289 4.455 4.170 -0.007 0.000 0.282 143 I C -0.914 175.280 176.117 0.129 0.000 1.019 143 I CA -0.727 60.647 61.300 0.124 0.000 1.130 143 I CB 1.979 40.093 38.000 0.189 0.000 1.262 143 I HN -0.263 nan 8.210 nan 0.000 0.454 144 V N 3.855 123.836 119.914 0.112 0.000 2.914 144 V HA 0.525 4.641 4.120 -0.007 0.000 0.314 144 V C -0.225 175.961 176.094 0.154 0.000 1.084 144 V CA -0.647 61.701 62.300 0.081 0.000 0.963 144 V CB 2.358 34.193 31.823 0.021 0.000 1.025 144 V HN 0.713 nan 8.190 nan 0.000 0.432 145 S N 1.604 117.374 115.700 0.117 0.000 2.482 145 S HA 0.410 4.875 4.470 -0.007 0.000 0.303 145 S C 0.193 174.856 174.600 0.105 0.000 1.091 145 S CA -0.538 57.749 58.200 0.144 0.000 1.057 145 S CB 1.242 64.494 63.200 0.087 0.000 1.031 145 S HN 0.738 nan 8.310 nan 0.000 0.485 146 N N 2.767 121.542 118.700 0.125 0.000 2.313 146 N HA 0.424 5.160 4.740 -0.007 0.000 0.207 146 N C 0.726 176.369 175.510 0.222 0.000 1.141 146 N CA 0.798 53.903 53.050 0.093 0.000 0.830 146 N CB -0.189 38.252 38.487 -0.078 0.000 1.008 146 N HN 0.963 nan 8.380 nan 0.000 0.481 147 A N -0.754 122.193 122.820 0.212 0.000 5.570 147 A HA -0.181 4.134 4.320 -0.007 0.000 0.277 147 A C 0.196 177.938 177.584 0.263 0.000 2.110 147 A CA 0.751 52.909 52.037 0.202 0.000 0.715 147 A CB -2.028 17.069 19.000 0.162 0.000 1.145 147 A HN 0.855 nan 8.150 nan 0.000 0.356 148 S N -2.706 113.098 115.700 0.173 0.000 2.618 148 S HA 0.562 5.028 4.470 -0.007 0.000 0.277 148 S C 0.930 175.313 174.600 -0.361 0.000 1.138 148 S CA 0.059 58.183 58.200 -0.127 0.000 0.844 148 S CB 1.036 64.186 63.200 -0.084 0.000 1.127 148 S HN 2.005 nan 8.310 nan 0.000 0.474 149 C N 1.360 120.137 119.300 -0.872 0.000 2.363 149 C HA -0.128 4.328 4.460 -0.007 0.000 0.274 149 C C 2.746 177.671 174.990 -0.109 0.000 1.183 149 C CA 1.708 60.405 59.018 -0.535 0.000 1.771 149 C CB -2.091 25.431 27.740 -0.363 0.000 2.059 149 C HN 0.986 nan 8.230 nan 0.000 0.455 150 T N -0.170 114.343 114.554 -0.069 0.000 2.978 150 T HA -0.087 4.258 4.350 -0.007 0.000 0.262 150 T C 1.813 176.511 174.700 -0.003 0.000 1.063 150 T CA 1.755 63.858 62.100 0.006 0.000 1.140 150 T CB -0.415 68.482 68.868 0.049 0.000 0.886 150 T HN 0.599 nan 8.240 nan 0.000 0.470 151 T N 2.402 116.950 114.554 -0.009 0.000 2.821 151 T HA -0.068 4.278 4.350 -0.007 0.000 0.267 151 T C 2.018 176.706 174.700 -0.020 0.000 1.046 151 T CA 0.785 62.871 62.100 -0.022 0.000 1.139 151 T CB -0.292 68.567 68.868 -0.016 0.000 0.871 151 T HN 0.359 nan 8.240 nan 0.000 0.454 152 N N 0.415 119.149 118.700 0.058 0.000 2.244 152 N HA -0.093 4.643 4.740 -0.007 0.000 0.183 152 N C 2.039 177.587 175.510 0.063 0.000 1.016 152 N CA 1.053 54.155 53.050 0.087 0.000 0.866 152 N CB -0.214 38.410 38.487 0.228 0.000 0.980 152 N HN 0.409 nan 8.380 nan 0.000 0.430 153 c N 0.222 118.858 118.600 0.060 0.000 2.413 153 c HA -0.083 4.483 4.570 -0.007 0.000 0.276 153 c C 2.571 176.660 174.090 -0.002 0.000 1.248 153 c CA 0.199 56.552 56.329 0.040 0.000 1.742 153 c CB -0.873 41.656 42.510 0.032 0.000 2.017 153 c HN 0.400 nan 8.230 nan 0.000 0.481 154 I N -0.294 120.262 120.570 -0.024 0.000 3.339 154 I HA 0.121 4.287 4.170 -0.007 0.000 0.285 154 I C 2.092 178.185 176.117 -0.041 0.000 1.201 154 I CA 0.782 62.058 61.300 -0.040 0.000 1.434 154 I CB -0.468 37.507 38.000 -0.042 0.000 1.152 154 I HN 0.121 nan 8.210 nan 0.000 0.443 155 I N 2.217 122.749 120.570 -0.064 0.000 2.145 155 I HA -0.233 3.933 4.170 -0.007 0.000 0.244 155 I C -0.269 175.843 176.117 -0.007 0.000 1.075 155 I CA 1.998 63.257 61.300 -0.067 0.000 1.332 155 I CB -2.576 35.195 38.000 -0.382 0.000 1.033 155 I HN 0.191 nan 8.210 nan 0.000 0.410 156 P HA -0.078 nan 4.420 nan 0.000 0.217 156 P C 2.167 179.339 177.300 -0.213 0.000 1.150 156 P CA 0.999 64.055 63.100 -0.073 0.000 0.832 156 P CB 0.005 31.688 31.700 -0.029 0.000 0.787 157 V N -0.238 119.592 119.914 -0.140 0.000 2.295 157 V HA -0.233 3.882 4.120 -0.007 0.000 0.246 157 V C 2.369 178.415 176.094 -0.081 0.000 1.049 157 V CA 1.641 63.864 62.300 -0.128 0.000 1.024 157 V CB -1.131 30.645 31.823 -0.080 0.000 0.648 157 V HN 0.040 nan 8.190 nan 0.000 0.447 158 I N 0.116 120.663 120.570 -0.038 0.000 2.208 158 I HA -0.321 3.845 4.170 -0.007 0.000 0.245 158 I C 2.570 178.655 176.117 -0.054 0.000 1.097 158 I CA 2.124 63.397 61.300 -0.046 0.000 1.363 158 I CB -0.431 37.527 38.000 -0.071 0.000 1.051 158 I HN 0.312 nan 8.210 nan 0.000 0.413 159 K N 1.573 122.012 120.400 0.065 0.000 2.009 159 K HA -0.190 4.126 4.320 -0.007 0.000 0.210 159 K C 2.140 178.766 176.600 0.043 0.000 1.049 159 K CA 1.572 57.961 56.287 0.171 0.000 0.929 159 K CB -0.233 32.478 32.500 0.352 0.000 0.714 159 K HN 0.213 nan 8.250 nan 0.000 0.440 160 L N 0.802 121.977 121.223 -0.080 0.000 2.042 160 L HA -0.211 4.124 4.340 -0.007 0.000 0.210 160 L C 2.443 179.250 176.870 -0.106 0.000 1.076 160 L CA 1.216 55.983 54.840 -0.123 0.000 0.749 160 L CB -0.387 41.529 42.059 -0.239 0.000 0.893 160 L HN 0.270 nan 8.230 nan 0.000 0.432 161 L N -0.682 120.507 121.223 -0.057 0.000 2.093 161 L HA -0.214 4.122 4.340 -0.007 0.000 0.208 161 L C 2.183 179.048 176.870 -0.008 0.000 1.085 161 L CA 1.300 56.149 54.840 0.014 0.000 0.755 161 L CB -0.469 41.642 42.059 0.087 0.000 0.904 161 L HN 0.288 nan 8.230 nan 0.000 0.435 162 D N -0.157 120.241 120.400 -0.004 0.000 2.123 162 D HA -0.185 4.451 4.640 -0.007 0.000 0.200 162 D C 1.703 178.009 176.300 0.009 0.000 0.976 162 D CA 0.988 55.013 54.000 0.041 0.000 0.831 162 D CB 0.146 40.996 40.800 0.083 0.000 0.974 162 D HN 0.129 nan 8.370 nan 0.000 0.469 163 D N -0.101 120.289 120.400 -0.016 0.000 2.123 163 D HA -0.123 4.513 4.640 -0.007 0.000 0.196 163 D C 1.909 178.126 176.300 -0.138 0.000 0.992 163 D CA 1.467 55.448 54.000 -0.032 0.000 0.833 163 D CB -0.430 40.373 40.800 0.005 0.000 0.954 163 D HN 0.330 nan 8.370 nan 0.000 0.455 164 A N -0.818 121.801 122.820 -0.335 0.000 1.930 164 A HA -0.079 4.237 4.320 -0.007 0.000 0.215 164 A C 1.233 178.449 177.584 -0.613 0.000 1.176 164 A CA 0.981 52.610 52.037 -0.680 0.000 0.632 164 A CB -0.345 17.868 19.000 -1.312 0.000 0.819 164 A HN 0.384 nan 8.150 nan 0.000 0.445 165 Y N -1.899 118.417 120.300 0.026 0.000 2.540 165 Y HA 0.426 4.972 4.550 -0.006 0.000 0.257 165 Y C 1.102 177.026 175.900 0.039 0.000 1.090 165 Y CA -0.246 57.870 58.100 0.026 0.000 1.242 165 Y CB 0.345 38.812 38.460 0.011 0.000 1.325 165 Y HN 0.372 nan 8.280 nan 0.000 0.544 166 G N 2.641 111.524 108.800 0.138 0.000 2.883 166 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.219 166 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.219 166 G C -0.448 174.526 174.900 0.123 0.000 0.908 166 G CA -0.493 44.685 45.100 0.130 0.000 0.978 166 G HN 0.316 nan 8.290 nan 0.000 0.365 167 I N 1.602 122.238 120.570 0.109 0.000 2.533 167 I HA 0.095 4.261 4.170 -0.007 0.000 0.284 167 I C 1.461 177.577 176.117 -0.002 0.000 1.109 167 I CA 0.204 61.489 61.300 -0.025 0.000 1.412 167 I CB 0.708 38.566 38.000 -0.237 0.000 1.396 167 I HN 0.706 nan 8.210 nan 0.000 0.543 168 E N 3.184 123.344 120.200 -0.068 0.000 2.372 168 E HA 0.134 4.480 4.350 -0.007 0.000 0.201 168 E C 0.268 176.786 176.600 -0.137 0.000 0.938 168 E CA 0.144 56.523 56.400 -0.035 0.000 0.944 168 E CB 0.859 30.545 29.700 -0.025 0.000 0.937 168 E HN 0.506 nan 8.360 nan 0.000 0.495 169 S N -0.543 114.992 115.700 -0.275 0.000 2.537 169 S HA 0.633 5.099 4.470 -0.007 0.000 0.270 169 S C -1.211 172.998 174.600 -0.652 0.000 1.142 169 S CA -0.475 57.485 58.200 -0.400 0.000 0.870 169 S CB 1.956 65.002 63.200 -0.256 0.000 1.112 169 S HN 0.214 nan 8.310 nan 0.000 0.466 170 G N 0.783 108.936 108.800 -1.078 0.000 2.667 170 G HA2 0.663 4.618 3.960 -0.007 0.000 0.298 170 G HA3 0.663 4.618 3.960 -0.007 0.000 0.298 170 G C -1.350 172.944 174.900 -1.009 0.000 1.377 170 G CA -0.386 43.844 45.100 -1.450 0.000 0.964 170 G HN 0.676 nan 8.290 nan 0.000 0.493 171 T N -0.424 113.836 114.554 -0.489 0.000 2.993 171 T HA 0.612 4.958 4.350 -0.007 0.000 0.312 171 T C -1.564 173.102 174.700 -0.057 0.000 1.115 171 T CA -0.435 61.548 62.100 -0.194 0.000 1.027 171 T CB 1.768 70.543 68.868 -0.155 0.000 1.116 171 T HN 1.070 nan 8.240 nan 0.000 0.464 172 V N 4.071 124.003 119.914 0.031 0.000 2.789 172 V HA 0.830 4.945 4.120 -0.007 0.000 0.311 172 V C -0.842 175.249 176.094 -0.006 0.000 1.073 172 V CA -0.218 62.101 62.300 0.032 0.000 0.921 172 V CB 2.502 34.389 31.823 0.107 0.000 1.009 172 V HN 1.020 nan 8.190 nan 0.000 0.426 173 T N 4.254 118.783 114.554 -0.043 0.000 2.812 173 T HA 0.490 4.836 4.350 -0.007 0.000 0.282 173 T C -0.428 174.210 174.700 -0.104 0.000 0.990 173 T CA -0.261 61.803 62.100 -0.061 0.000 0.960 173 T CB 1.393 70.225 68.868 -0.061 0.000 0.948 173 T HN 0.764 nan 8.240 nan 0.000 0.438 174 T N 3.784 118.257 114.554 -0.134 0.000 2.771 174 T HA 0.509 4.855 4.350 -0.007 0.000 0.281 174 T C 0.182 174.728 174.700 -0.257 0.000 0.982 174 T CA -0.488 61.463 62.100 -0.248 0.000 0.978 174 T CB 0.325 68.958 68.868 -0.390 0.000 0.930 174 T HN 0.436 nan 8.240 nan 0.000 0.447 175 I N 4.682 125.122 120.570 -0.217 0.000 2.307 175 I HA 0.237 4.403 4.170 -0.007 0.000 0.287 175 I C 0.399 176.463 176.117 -0.089 0.000 1.054 175 I CA -0.806 60.426 61.300 -0.114 0.000 1.218 175 I CB 0.303 38.270 38.000 -0.054 0.000 1.398 175 I HN 0.488 nan 8.210 nan 0.000 0.475 176 H N 3.881 122.968 119.070 0.029 0.000 2.562 176 H HA 0.317 4.869 4.556 -0.007 0.000 0.352 176 H C 0.241 175.599 175.328 0.051 0.000 1.125 176 H CA -0.070 56.001 56.048 0.038 0.000 1.379 176 H CB 1.469 31.244 29.762 0.022 0.000 1.464 176 H HN 0.439 nan 8.280 nan 0.000 0.563 177 S N 0.416 116.243 115.700 0.211 0.000 2.624 177 S HA 0.357 4.823 4.470 -0.007 0.000 0.263 177 S C 0.221 174.879 174.600 0.097 0.000 1.287 177 S CA -0.587 57.695 58.200 0.136 0.000 0.990 177 S CB 0.735 64.011 63.200 0.126 0.000 0.950 177 S HN 0.782 nan 8.310 nan 0.000 0.561 178 A N 0.516 123.376 122.820 0.067 0.000 2.565 178 A HA 0.493 4.809 4.320 -0.007 0.000 0.237 178 A C 0.138 177.735 177.584 0.022 0.000 1.053 178 A CA 0.835 52.896 52.037 0.039 0.000 0.755 178 A CB -0.796 18.224 19.000 0.034 0.000 0.980 178 A HN 1.355 nan 8.150 nan 0.000 0.506 191 P HA 0.345 nan 4.420 nan 0.000 0.231 191 P C -1.131 176.170 177.300 0.001 0.000 1.756 191 P CA 0.761 63.861 63.100 0.000 0.000 0.990 191 P CB -0.601 31.099 31.700 0.001 0.000 1.973 192 D N 0.456 120.857 120.400 0.001 0.000 2.419 192 D HA 0.077 4.713 4.640 -0.007 0.000 0.219 192 D C 0.238 176.539 176.300 0.002 0.000 1.349 192 D CA -0.490 53.511 54.000 0.002 0.000 0.964 192 D CB 0.540 41.340 40.800 0.001 0.000 1.463 192 D HN -0.113 nan 8.370 nan 0.000 0.573 193 L N 3.097 124.322 121.223 0.003 0.000 2.737 193 L HA 0.231 4.566 4.340 -0.007 0.000 0.246 193 L C 2.097 178.969 176.870 0.004 0.000 1.153 193 L CA 0.312 55.154 54.840 0.003 0.000 0.920 193 L CB -0.202 41.859 42.059 0.003 0.000 1.090 193 L HN 0.376 nan 8.230 nan 0.000 0.430 194 R N -0.994 119.508 120.500 0.004 0.000 2.254 194 R HA 0.117 4.453 4.340 -0.007 0.000 0.193 194 R C 2.040 178.343 176.300 0.004 0.000 0.929 194 R CA -0.135 55.968 56.100 0.005 0.000 1.038 194 R CB 0.237 30.541 30.300 0.007 0.000 1.009 194 R HN 0.253 nan 8.270 nan 0.000 0.512 195 R N 0.592 121.093 120.500 0.001 0.000 2.073 195 R HA -0.053 4.283 4.340 -0.007 0.000 0.234 195 R C 1.267 177.567 176.300 0.000 0.000 1.134 195 R CA 1.621 57.720 56.100 -0.001 0.000 0.952 195 R CB -0.878 29.420 30.300 -0.004 0.000 0.850 195 R HN 0.159 nan 8.270 nan 0.000 0.433 196 T N 0.935 115.489 114.554 0.001 0.000 3.792 196 T HA 0.209 4.555 4.350 -0.007 0.000 0.233 196 T C 0.305 175.007 174.700 0.003 0.000 0.860 196 T CA -0.118 61.983 62.100 0.001 0.000 0.915 196 T CB -0.262 68.607 68.868 0.001 0.000 1.216 196 T HN -0.105 nan 8.240 nan 0.000 0.664 197 R N 0.906 121.409 120.500 0.004 0.000 2.575 197 R HA 0.626 4.962 4.340 -0.007 0.000 0.293 197 R C -0.474 175.829 176.300 0.006 0.000 0.983 197 R CA -0.867 55.236 56.100 0.005 0.000 0.887 197 R CB 1.635 31.939 30.300 0.006 0.000 1.184 197 R HN 0.358 nan 8.270 nan 0.000 0.445 198 A N 2.018 124.842 122.820 0.006 0.000 2.526 198 A HA 0.260 4.576 4.320 -0.007 0.000 0.267 198 A C 1.322 178.911 177.584 0.010 0.000 1.095 198 A CA 0.712 52.754 52.037 0.007 0.000 0.775 198 A CB 0.003 19.007 19.000 0.007 0.000 1.036 198 A HN 0.865 nan 8.150 nan 0.000 0.510 199 A N 2.818 125.645 122.820 0.011 0.000 2.066 199 A HA 0.027 4.343 4.320 -0.007 0.000 0.218 199 A C 2.352 179.946 177.584 0.017 0.000 1.157 199 A CA 1.629 53.675 52.037 0.014 0.000 0.670 199 A CB -0.492 18.517 19.000 0.014 0.000 0.804 199 A HN 0.787 nan 8.150 nan 0.000 0.453 200 S N -0.159 115.550 115.700 0.014 0.000 2.402 200 S HA -0.184 4.282 4.470 -0.007 0.000 0.233 200 S C 2.033 176.643 174.600 0.016 0.000 1.030 200 S CA 1.779 59.988 58.200 0.015 0.000 1.003 200 S CB -0.156 63.050 63.200 0.011 0.000 0.813 200 S HN 0.884 nan 8.310 nan 0.000 0.477 201 Q N -0.944 118.865 119.800 0.015 0.000 2.185 201 Q HA 0.334 4.670 4.340 -0.007 0.000 0.234 201 Q C -0.054 175.956 176.000 0.016 0.000 0.819 201 Q CA 0.029 55.841 55.803 0.015 0.000 0.961 201 Q CB 0.325 29.070 28.738 0.012 0.000 1.140 201 Q HN 0.229 nan 8.270 nan 0.000 0.492 202 S N 0.992 116.702 115.700 0.017 0.000 2.621 202 S HA 0.626 5.092 4.470 -0.007 0.000 0.302 202 S C -0.018 174.595 174.600 0.023 0.000 1.093 202 S CA -0.698 57.513 58.200 0.018 0.000 1.017 202 S CB 1.230 64.439 63.200 0.015 0.000 1.077 202 S HN 0.263 nan 8.310 nan 0.000 0.517 203 I N 2.554 123.137 120.570 0.021 0.000 2.352 203 I HA 0.306 4.472 4.170 -0.007 0.000 0.290 203 I C -0.656 175.475 176.117 0.023 0.000 1.036 203 I CA 0.122 61.437 61.300 0.024 0.000 1.336 203 I CB 0.209 38.221 38.000 0.020 0.000 1.407 203 I HN 0.357 nan 8.210 nan 0.000 0.497 204 I N 8.567 129.154 120.570 0.029 0.000 2.410 204 I HA 0.334 4.499 4.170 -0.007 0.000 0.286 204 I C -2.379 173.758 176.117 0.033 0.000 1.009 204 I CA -2.194 59.122 61.300 0.027 0.000 1.111 204 I CB 1.817 39.833 38.000 0.026 0.000 1.262 204 I HN 0.234 nan 8.210 nan 0.000 0.443 205 P HA 0.134 nan 4.420 nan 0.000 0.271 205 P C -0.781 176.540 177.300 0.035 0.000 1.216 205 P CA -0.124 62.994 63.100 0.031 0.000 0.776 205 P CB 0.879 32.592 31.700 0.021 0.000 0.881 206 V N -0.852 119.091 119.914 0.048 0.000 3.007 206 V HA 0.542 4.658 4.120 -0.007 0.000 0.311 206 V C -0.551 175.573 176.094 0.049 0.000 1.120 206 V CA -1.174 61.154 62.300 0.046 0.000 0.980 206 V CB 1.939 33.793 31.823 0.052 0.000 1.033 206 V HN 0.173 nan 8.190 nan 0.000 0.429 207 D N 1.785 122.205 120.400 0.034 0.000 2.506 207 D HA 0.429 5.065 4.640 -0.007 0.000 0.234 207 D C 0.113 176.445 176.300 0.053 0.000 1.143 207 D CA 1.014 55.034 54.000 0.034 0.000 0.871 207 D CB 1.062 41.873 40.800 0.019 0.000 1.190 207 D HN 0.980 nan 8.370 nan 0.000 0.459 208 T N 0.453 115.040 114.554 0.056 0.000 2.933 208 T HA 0.326 4.672 4.350 -0.007 0.000 0.305 208 T C 0.087 174.820 174.700 0.055 0.000 1.092 208 T CA -0.750 61.393 62.100 0.072 0.000 1.008 208 T CB 0.856 69.775 68.868 0.085 0.000 1.102 208 T HN 0.218 nan 8.240 nan 0.000 0.469 209 K N 3.216 123.648 120.400 0.053 0.000 2.387 209 K HA 0.163 4.479 4.320 -0.007 0.000 0.203 209 K C 1.475 178.102 176.600 0.044 0.000 1.030 209 K CA -0.295 56.019 56.287 0.045 0.000 1.099 209 K CB 0.319 32.842 32.500 0.039 0.000 0.863 209 K HN 0.339 nan 8.250 nan 0.000 0.529 210 L N 2.027 123.277 121.223 0.046 0.000 2.021 210 L HA -0.257 4.079 4.340 -0.007 0.000 0.215 210 L C 2.176 179.061 176.870 0.025 0.000 1.074 210 L CA 2.133 56.991 54.840 0.030 0.000 0.760 210 L CB -0.778 41.298 42.059 0.028 0.000 0.889 210 L HN 0.208 nan 8.230 nan 0.000 0.433 211 A N -0.840 122.016 122.820 0.059 0.000 1.865 211 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 211 A C 2.470 180.095 177.584 0.068 0.000 1.191 211 A CA 2.333 54.422 52.037 0.087 0.000 0.623 211 A CB -1.289 17.796 19.000 0.142 0.000 0.826 211 A HN 0.599 nan 8.150 nan 0.000 0.444 212 A N -0.481 122.378 122.820 0.066 0.000 1.873 212 A HA 0.015 4.331 4.320 -0.007 0.000 0.218 212 A C 2.513 180.130 177.584 0.055 0.000 1.193 212 A CA 2.322 54.396 52.037 0.062 0.000 0.629 212 A CB -1.641 17.390 19.000 0.051 0.000 0.826 212 A HN 0.894 nan 8.150 nan 0.000 0.447 213 G N -0.083 108.741 108.800 0.041 0.000 2.476 213 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.218 213 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.218 213 G C 1.538 176.470 174.900 0.053 0.000 1.164 213 G CA 1.317 46.441 45.100 0.040 0.000 0.768 213 G HN 0.502 nan 8.290 nan 0.000 0.560 214 I N 1.314 121.889 120.570 0.008 0.000 2.179 214 I HA -0.172 3.994 4.170 -0.007 0.000 0.242 214 I C 3.203 179.421 176.117 0.168 0.000 1.088 214 I CA 1.855 63.160 61.300 0.009 0.000 1.357 214 I CB -0.423 37.348 38.000 -0.382 0.000 1.051 214 I HN 0.355 nan 8.210 nan 0.000 0.409 215 T N -1.355 113.276 114.554 0.128 0.000 2.951 215 T HA -0.156 4.190 4.350 -0.007 0.000 0.268 215 T C 1.943 176.719 174.700 0.126 0.000 1.073 215 T CA 0.729 62.944 62.100 0.191 0.000 1.134 215 T CB -0.344 68.635 68.868 0.186 0.000 0.884 215 T HN 0.320 nan 8.240 nan 0.000 0.479 216 R N -0.323 120.232 120.500 0.091 0.000 2.075 216 R HA 0.042 4.378 4.340 -0.007 0.000 0.232 216 R C 2.109 178.407 176.300 -0.003 0.000 1.126 216 R CA 1.106 57.229 56.100 0.040 0.000 0.963 216 R CB -0.519 29.803 30.300 0.037 0.000 0.858 216 R HN 0.443 nan 8.270 nan 0.000 0.435 217 F N -0.271 119.594 119.950 -0.142 0.000 2.367 217 F HA 0.098 4.623 4.527 -0.003 0.000 0.298 217 F C -0.065 175.414 175.800 -0.536 0.000 1.094 217 F CA 0.749 58.539 58.000 -0.350 0.000 1.409 217 F CB 0.435 39.170 39.000 -0.443 0.000 1.064 217 F HN -0.095 nan 8.300 nan 0.000 0.528 218 F N 0.658 120.661 119.950 0.088 0.000 2.550 218 F HA 0.366 4.888 4.527 -0.007 0.000 0.348 218 F C -1.981 173.694 175.800 -0.208 0.000 1.219 218 F CA -2.663 55.264 58.000 -0.122 0.000 1.203 218 F CB 0.404 39.321 39.000 -0.138 0.000 1.436 218 F HN -0.210 nan 8.300 nan 0.000 0.541 219 P HA -0.204 nan 4.420 nan 0.000 0.220 219 P C 1.658 178.939 177.300 -0.031 0.000 1.148 219 P CA 1.033 64.121 63.100 -0.021 0.000 0.803 219 P CB 0.120 31.788 31.700 -0.053 0.000 0.782 220 Q N -0.958 118.754 119.800 -0.146 0.000 2.508 220 Q HA -0.126 4.210 4.340 -0.007 0.000 0.214 220 Q C 0.416 176.397 176.000 -0.031 0.000 0.979 220 Q CA 1.385 57.095 55.803 -0.155 0.000 0.911 220 Q CB -0.866 27.726 28.738 -0.244 0.000 0.969 220 Q HN 0.266 nan 8.270 nan 0.000 0.504 221 F N 0.865 120.928 119.950 0.187 0.000 2.653 221 F HA 0.340 4.865 4.527 -0.004 0.000 0.304 221 F C 0.217 176.138 175.800 0.203 0.000 1.092 221 F CA -1.782 56.354 58.000 0.227 0.000 1.279 221 F CB -0.364 38.864 39.000 0.381 0.000 1.044 221 F HN -0.093 nan 8.300 nan 0.000 0.564 222 N N 1.993 120.854 118.700 0.268 0.000 2.356 222 N HA -0.103 4.633 4.740 -0.007 0.000 0.252 222 N C 0.511 176.125 175.510 0.173 0.000 1.241 222 N CA 0.968 54.131 53.050 0.188 0.000 0.861 222 N CB 0.128 38.684 38.487 0.115 0.000 1.075 222 N HN 0.228 nan 8.380 nan 0.000 0.461 223 D N 0.623 121.112 120.400 0.148 0.000 3.059 223 D HA -0.213 4.423 4.640 -0.007 0.000 0.220 223 D C 0.477 176.841 176.300 0.106 0.000 1.169 223 D CA 0.907 54.972 54.000 0.108 0.000 0.902 223 D CB -0.542 40.305 40.800 0.078 0.000 1.116 223 D HN 0.628 nan 8.370 nan 0.000 0.417 224 R N -1.328 119.270 120.500 0.163 0.000 2.531 224 R HA 0.273 4.609 4.340 -0.007 0.000 0.316 224 R C -0.220 176.063 176.300 -0.029 0.000 0.955 224 R CA -0.054 56.097 56.100 0.085 0.000 1.120 224 R CB 0.969 31.359 30.300 0.150 0.000 1.361 224 R HN -0.049 nan 8.270 nan 0.000 0.534 225 F N 0.926 120.892 119.950 0.026 0.000 2.561 225 F HA 0.410 4.933 4.527 -0.007 0.000 0.313 225 F C -0.368 175.441 175.800 0.014 0.000 1.126 225 F CA -0.731 57.269 58.000 0.001 0.000 0.918 225 F CB 1.894 40.920 39.000 0.043 0.000 1.199 225 F HN -0.253 nan 8.300 nan 0.000 0.444 226 E N 2.128 122.428 120.200 0.168 0.000 2.392 226 E HA 0.870 5.216 4.350 -0.007 0.000 0.269 226 E C -1.390 175.294 176.600 0.140 0.000 0.924 226 E CA -1.181 55.296 56.400 0.128 0.000 0.784 226 E CB 2.383 32.108 29.700 0.042 0.000 1.292 226 E HN 0.594 nan 8.360 nan 0.000 0.447 227 A N 1.035 123.913 122.820 0.097 0.000 2.574 227 A HA 0.773 5.089 4.320 -0.007 0.000 0.297 227 A C -0.942 176.668 177.584 0.043 0.000 1.062 227 A CA -0.690 51.391 52.037 0.074 0.000 0.686 227 A CB 0.879 19.931 19.000 0.087 0.000 1.285 227 A HN 0.562 nan 8.150 nan 0.000 0.403 228 I N -2.006 118.577 120.570 0.022 0.000 3.239 228 I HA 1.017 5.183 4.170 -0.007 0.000 0.314 228 I C -0.190 175.929 176.117 0.005 0.000 1.126 228 I CA -1.272 60.038 61.300 0.016 0.000 0.973 228 I CB 2.304 40.308 38.000 0.007 0.000 1.252 228 I HN 1.141 nan 8.210 nan 0.000 0.463 229 A N 1.724 124.555 122.820 0.018 0.000 2.574 229 A HA 0.830 5.146 4.320 -0.007 0.000 0.297 229 A C -1.000 176.610 177.584 0.043 0.000 1.062 229 A CA -0.445 51.603 52.037 0.018 0.000 0.686 229 A CB 1.728 20.780 19.000 0.087 0.000 1.285 229 A HN 1.486 nan 8.150 nan 0.000 0.403 230 V N -0.971 118.964 119.914 0.035 0.000 3.040 230 V HA 0.917 5.033 4.120 -0.007 0.000 0.312 230 V C -0.441 175.714 176.094 0.101 0.000 1.115 230 V CA -1.064 61.270 62.300 0.057 0.000 0.998 230 V CB 1.755 33.595 31.823 0.028 0.000 1.042 230 V HN 1.083 nan 8.190 nan 0.000 0.433 231 R N 1.358 121.917 120.500 0.098 0.000 2.460 231 R HA 0.840 5.176 4.340 -0.007 0.000 0.303 231 R C -0.744 175.600 176.300 0.075 0.000 0.968 231 R CA -0.246 55.920 56.100 0.110 0.000 0.889 231 R CB 1.811 32.157 30.300 0.076 0.000 1.123 231 R HN 1.182 nan 8.270 nan 0.000 0.455 232 V N 1.326 121.288 119.914 0.080 0.000 3.001 232 V HA 0.717 4.833 4.120 -0.007 0.000 0.314 232 V C -2.493 173.638 176.094 0.060 0.000 1.099 232 V CA -2.398 59.939 62.300 0.062 0.000 0.989 232 V CB 2.082 33.942 31.823 0.063 0.000 1.040 232 V HN 0.767 nan 8.190 nan 0.000 0.434 233 P HA 0.273 nan 4.420 nan 0.000 0.212 233 P C 0.074 177.401 177.300 0.045 0.000 1.816 233 P CA 0.179 63.304 63.100 0.042 0.000 0.944 233 P CB -0.598 31.121 31.700 0.031 0.000 1.896 234 T N -2.091 112.499 114.554 0.058 0.000 2.919 234 T HA 0.587 4.933 4.350 -0.007 0.000 0.282 234 T C 0.310 175.046 174.700 0.059 0.000 1.020 234 T CA -1.055 61.081 62.100 0.059 0.000 0.994 234 T CB 1.136 70.052 68.868 0.081 0.000 1.180 234 T HN -0.070 nan 8.240 nan 0.000 0.566 235 I N 3.011 123.613 120.570 0.053 0.000 2.342 235 I HA 0.159 4.325 4.170 -0.007 0.000 0.291 235 I C 1.375 177.536 176.117 0.072 0.000 1.010 235 I CA -0.605 60.725 61.300 0.050 0.000 1.308 235 I CB 0.766 38.783 38.000 0.028 0.000 1.400 235 I HN 0.939 nan 8.210 nan 0.000 0.488 236 N N 4.471 123.218 118.700 0.079 0.000 2.405 236 N HA -0.201 4.534 4.740 -0.007 0.000 0.255 236 N C -0.745 174.849 175.510 0.140 0.000 1.039 236 N CA 0.327 53.440 53.050 0.104 0.000 0.852 236 N CB -0.896 37.648 38.487 0.095 0.000 1.081 236 N HN 0.306 nan 8.380 nan 0.000 0.602 237 V N 0.273 120.282 119.914 0.158 0.000 2.555 237 V HA 0.320 4.436 4.120 -0.007 0.000 0.302 237 V C 0.482 176.727 176.094 0.251 0.000 1.038 237 V CA -0.629 61.801 62.300 0.217 0.000 0.887 237 V CB 2.014 33.972 31.823 0.225 0.000 0.991 237 V HN 0.179 nan 8.190 nan 0.000 0.434 238 T N 3.684 118.390 114.554 0.253 0.000 2.867 238 T HA 0.703 5.049 4.350 -0.007 0.000 0.282 238 T C -0.072 174.731 174.700 0.173 0.000 1.000 238 T CA -0.243 61.966 62.100 0.181 0.000 1.042 238 T CB 1.559 70.499 68.868 0.119 0.000 0.973 238 T HN 0.928 nan 8.240 nan 0.000 0.465 239 A N 3.406 126.237 122.820 0.019 0.000 2.303 239 A HA 0.750 5.066 4.320 -0.007 0.000 0.320 239 A C -0.422 177.013 177.584 -0.247 0.000 1.192 239 A CA -0.710 51.183 52.037 -0.240 0.000 0.821 239 A CB 0.346 19.101 19.000 -0.408 0.000 1.188 239 A HN 0.846 nan 8.150 nan 0.000 0.492 240 I N 2.333 122.740 120.570 -0.273 0.000 2.339 240 I HA 0.229 4.395 4.170 -0.007 0.000 0.290 240 I C -0.761 175.224 176.117 -0.220 0.000 0.994 240 I CA -0.502 60.674 61.300 -0.207 0.000 1.191 240 I CB 1.782 39.693 38.000 -0.148 0.000 1.343 240 I HN 0.599 nan 8.210 nan 0.000 0.458 241 D N 7.622 127.918 120.400 -0.174 0.000 2.443 241 D HA 0.307 4.943 4.640 -0.007 0.000 0.221 241 D C -1.123 175.115 176.300 -0.103 0.000 1.097 241 D CA -0.397 53.510 54.000 -0.155 0.000 0.865 241 D CB 1.066 41.783 40.800 -0.139 0.000 1.034 241 D HN 0.247 nan 8.370 nan 0.000 0.511 242 L N 2.842 124.008 121.223 -0.095 0.000 2.282 242 L HA 0.558 4.893 4.340 -0.007 0.000 0.288 242 L C -0.936 175.893 176.870 -0.069 0.000 1.033 242 L CA -0.122 54.687 54.840 -0.052 0.000 0.807 242 L CB 1.713 43.756 42.059 -0.027 0.000 1.209 242 L HN 0.180 nan 8.230 nan 0.000 0.423 243 S N 4.550 120.200 115.700 -0.083 0.000 2.596 243 S HA 0.737 5.203 4.470 -0.007 0.000 0.318 243 S C -0.920 173.580 174.600 -0.167 0.000 1.097 243 S CA -0.593 57.540 58.200 -0.111 0.000 1.080 243 S CB 1.416 64.551 63.200 -0.109 0.000 0.991 243 S HN 0.661 nan 8.310 nan 0.000 0.471 244 V N 0.737 120.560 119.914 -0.153 0.000 2.656 244 V HA 0.845 4.961 4.120 -0.007 0.000 0.307 244 V C 0.017 176.022 176.094 -0.149 0.000 1.051 244 V CA -1.002 61.174 62.300 -0.206 0.000 0.893 244 V CB 1.356 33.070 31.823 -0.180 0.000 0.999 244 V HN 0.793 nan 8.190 nan 0.000 0.426 245 T N 1.856 116.312 114.554 -0.162 0.000 2.856 245 T HA 0.720 5.066 4.350 -0.007 0.000 0.292 245 T C 0.031 174.698 174.700 -0.055 0.000 0.980 245 T CA -0.156 61.892 62.100 -0.088 0.000 1.091 245 T CB 1.133 69.947 68.868 -0.090 0.000 0.936 245 T HN 1.812 nan 8.240 nan 0.000 0.503 246 V N 1.043 120.970 119.914 0.022 0.000 2.960 246 V HA 0.595 4.711 4.120 -0.007 0.000 0.315 246 V C 1.194 177.382 176.094 0.155 0.000 1.087 246 V CA -1.170 61.177 62.300 0.079 0.000 0.982 246 V CB 1.932 33.813 31.823 0.097 0.000 1.039 246 V HN 0.916 nan 8.190 nan 0.000 0.437 247 K N 0.638 121.124 120.400 0.143 0.000 2.021 247 K HA 0.106 4.422 4.320 -0.007 0.000 0.205 247 K C 0.731 177.459 176.600 0.213 0.000 1.047 247 K CA 0.912 57.271 56.287 0.121 0.000 0.943 247 K CB 0.041 32.593 32.500 0.087 0.000 0.725 247 K HN 0.720 nan 8.250 nan 0.000 0.439 248 K N 2.466 122.993 120.400 0.211 0.000 2.322 248 K HA 0.122 4.438 4.320 -0.007 0.000 0.283 248 K C -2.437 174.203 176.600 0.067 0.000 1.042 248 K CA -1.848 54.548 56.287 0.182 0.000 0.958 248 K CB 1.125 33.756 32.500 0.218 0.000 0.984 248 K HN 0.134 nan 8.250 nan 0.000 0.473 249 P HA 0.028 nan 4.420 nan 0.000 0.269 249 P C -0.914 176.208 177.300 -0.295 0.000 1.209 249 P CA -0.226 62.656 63.100 -0.363 0.000 0.776 249 P CB 1.066 32.641 31.700 -0.208 0.000 0.876 250 V N 2.158 121.842 119.914 -0.383 0.000 3.147 250 V HA 0.475 4.591 4.120 -0.007 0.000 0.299 250 V C -0.990 174.940 176.094 -0.274 0.000 1.302 250 V CA -0.841 61.245 62.300 -0.357 0.000 1.015 250 V CB 2.608 34.032 31.823 -0.666 0.000 1.086 250 V HN 0.760 nan 8.190 nan 0.000 0.437 251 K N 3.911 124.194 120.400 -0.196 0.000 2.281 251 K HA 0.848 5.164 4.320 -0.007 0.000 0.242 251 K C 0.681 177.214 176.600 -0.111 0.000 0.971 251 K CA 0.026 56.230 56.287 -0.138 0.000 0.834 251 K CB 2.225 34.670 32.500 -0.092 0.000 1.181 251 K HN 0.775 nan 8.250 nan 0.000 0.435 252 A N 1.824 124.596 122.820 -0.080 0.000 1.908 252 A HA -0.260 4.056 4.320 -0.007 0.000 0.218 252 A C 1.876 179.450 177.584 -0.016 0.000 1.181 252 A CA 2.030 54.038 52.037 -0.050 0.000 0.627 252 A CB -1.084 17.897 19.000 -0.032 0.000 0.818 252 A HN 1.011 nan 8.150 nan 0.000 0.445 253 N N 0.064 118.757 118.700 -0.011 0.000 2.381 253 N HA -0.163 4.573 4.740 -0.007 0.000 0.182 253 N C 1.221 176.734 175.510 0.004 0.000 1.025 253 N CA 1.593 54.648 53.050 0.010 0.000 0.888 253 N CB -0.432 38.060 38.487 0.008 0.000 0.965 253 N HN 0.686 nan 8.380 nan 0.000 0.438 254 E N 0.357 120.551 120.200 -0.010 0.000 2.122 254 E HA 0.026 4.372 4.350 -0.007 0.000 0.190 254 E C 2.094 178.722 176.600 0.046 0.000 0.977 254 E CA 0.480 56.887 56.400 0.011 0.000 0.820 254 E CB 0.144 29.844 29.700 -0.001 0.000 0.770 254 E HN 0.068 nan 8.360 nan 0.000 0.462 255 V N 2.223 122.142 119.914 0.007 0.000 2.332 255 V HA -0.271 3.845 4.120 -0.007 0.000 0.248 255 V C 1.825 177.957 176.094 0.064 0.000 1.055 255 V CA 1.755 64.095 62.300 0.066 0.000 1.038 255 V CB -0.489 31.329 31.823 -0.008 0.000 0.651 255 V HN 0.277 nan 8.190 nan 0.000 0.450 256 N N -0.224 118.503 118.700 0.045 0.000 2.166 256 N HA -0.130 4.606 4.740 -0.007 0.000 0.186 256 N C 1.600 177.003 175.510 -0.178 0.000 1.019 256 N CA 1.165 54.234 53.050 0.033 0.000 0.856 256 N CB -0.417 38.163 38.487 0.155 0.000 0.993 256 N HN 0.344 nan 8.380 nan 0.000 0.426 257 L N 0.413 121.578 121.223 -0.096 0.000 2.056 257 L HA -0.043 4.293 4.340 -0.007 0.000 0.207 257 L C 2.137 178.936 176.870 -0.119 0.000 1.078 257 L CA 0.756 55.523 54.840 -0.123 0.000 0.749 257 L CB -0.534 41.499 42.059 -0.044 0.000 0.901 257 L HN 0.108 nan 8.230 nan 0.000 0.433 258 L N -0.980 120.218 121.223 -0.042 0.000 2.043 258 L HA -0.255 4.081 4.340 -0.007 0.000 0.212 258 L C 2.176 179.003 176.870 -0.072 0.000 1.075 258 L CA 1.940 56.765 54.840 -0.026 0.000 0.752 258 L CB -0.356 41.731 42.059 0.046 0.000 0.891 258 L HN 0.212 nan 8.230 nan 0.000 0.432 259 L N -1.307 119.850 121.223 -0.111 0.000 2.179 259 L HA -0.124 4.212 4.340 -0.007 0.000 0.208 259 L C 2.604 179.346 176.870 -0.213 0.000 1.096 259 L CA 1.124 55.901 54.840 -0.104 0.000 0.779 259 L CB -0.550 41.518 42.059 0.015 0.000 0.922 259 L HN 0.428 nan 8.230 nan 0.000 0.443 260 Q N 0.794 120.254 119.800 -0.568 0.000 2.096 260 Q HA -0.235 4.101 4.340 -0.007 0.000 0.204 260 Q C 2.100 178.007 176.000 -0.155 0.000 0.982 260 Q CA 1.716 57.172 55.803 -0.579 0.000 0.850 260 Q CB 0.159 28.444 28.738 -0.755 0.000 0.901 260 Q HN 0.406 nan 8.270 nan 0.000 0.422 261 K N -0.449 119.884 120.400 -0.112 0.000 2.155 261 K HA -0.026 4.290 4.320 -0.007 0.000 0.203 261 K C 2.027 178.655 176.600 0.046 0.000 1.052 261 K CA 0.824 57.099 56.287 -0.020 0.000 0.948 261 K CB -0.040 32.448 32.500 -0.021 0.000 0.728 261 K HN 0.207 nan 8.250 nan 0.000 0.448 262 A N 1.605 124.459 122.820 0.056 0.000 1.930 262 A HA -0.085 4.231 4.320 -0.007 0.000 0.217 262 A C 2.353 180.078 177.584 0.235 0.000 1.175 262 A CA 1.751 53.885 52.037 0.160 0.000 0.627 262 A CB -0.563 18.498 19.000 0.102 0.000 0.815 262 A HN 0.310 nan 8.150 nan 0.000 0.443 263 A N -0.975 121.952 122.820 0.178 0.000 1.969 263 A HA -0.162 4.154 4.320 -0.007 0.000 0.218 263 A C 2.156 179.934 177.584 0.324 0.000 1.169 263 A CA 1.605 53.790 52.037 0.247 0.000 0.635 263 A CB -0.467 18.659 19.000 0.210 0.000 0.810 263 A HN 0.651 nan 8.150 nan 0.000 0.445 264 Q N -0.674 119.253 119.800 0.212 0.000 2.119 264 Q HA -0.013 4.323 4.340 -0.007 0.000 0.201 264 Q C 1.607 177.667 176.000 0.099 0.000 0.972 264 Q CA 1.365 57.262 55.803 0.156 0.000 0.847 264 Q CB -0.182 28.597 28.738 0.068 0.000 0.903 264 Q HN 0.602 nan 8.270 nan 0.000 0.433 265 G N -0.504 108.375 108.800 0.132 0.000 2.968 265 G HA2 0.264 4.220 3.960 -0.007 0.000 0.206 265 G HA3 0.264 4.220 3.960 -0.007 0.000 0.206 265 G C 0.868 175.842 174.900 0.123 0.000 2.051 265 G CA 0.323 45.478 45.100 0.092 0.000 0.773 265 G HN 0.312 nan 8.290 nan 0.000 0.741 266 A N -0.918 121.967 122.820 0.109 0.000 2.216 266 A HA 0.373 4.689 4.320 -0.007 0.000 0.214 266 A C 1.181 178.671 177.584 -0.157 0.000 1.160 266 A CA 0.746 52.767 52.037 -0.026 0.000 0.725 266 A CB -0.412 18.553 19.000 -0.057 0.000 0.784 266 A HN 0.321 nan 8.150 nan 0.000 0.472 267 F N -1.961 118.052 119.950 0.105 0.000 2.775 267 F HA 0.220 4.742 4.527 -0.007 0.000 0.313 267 F C 0.554 176.451 175.800 0.162 0.000 1.121 267 F CA -0.784 57.283 58.000 0.112 0.000 1.206 267 F CB 0.100 39.155 39.000 0.093 0.000 1.052 267 F HN 0.298 nan 8.300 nan 0.000 0.524 268 H N 0.134 119.326 119.070 0.203 0.000 3.004 268 H HA 0.383 4.934 4.556 -0.007 0.000 0.316 268 H C 1.273 176.703 175.328 0.171 0.000 1.014 268 H CA 1.282 57.444 56.048 0.189 0.000 1.454 268 H CB 0.565 30.404 29.762 0.128 0.000 1.472 268 H HN 0.467 nan 8.280 nan 0.000 0.571 269 G N 3.995 112.700 108.800 -0.157 0.000 2.217 269 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.246 269 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.246 269 G C 0.693 175.571 174.900 -0.036 0.000 0.990 269 G CA 0.486 45.469 45.100 -0.195 0.000 0.627 269 G HN 0.526 nan 8.290 nan 0.000 0.522 270 I N -0.298 120.396 120.570 0.205 0.000 3.366 270 I HA 0.290 4.456 4.170 -0.007 0.000 0.267 270 I C 0.932 177.241 176.117 0.321 0.000 1.149 270 I CA 0.667 62.123 61.300 0.259 0.000 1.436 270 I CB -0.093 38.102 38.000 0.325 0.000 1.379 270 I HN 0.013 nan 8.210 nan 0.000 0.460 271 V N 2.749 122.859 119.914 0.327 0.000 2.417 271 V HA 0.369 4.485 4.120 -0.007 0.000 0.291 271 V C -0.597 175.599 176.094 0.170 0.000 1.024 271 V CA -0.619 61.796 62.300 0.191 0.000 0.861 271 V CB 2.375 34.232 31.823 0.058 0.000 0.985 271 V HN 0.146 nan 8.190 nan 0.000 0.436 272 D N 2.091 122.486 120.400 -0.009 0.000 2.385 272 D HA 0.463 5.099 4.640 -0.007 0.000 0.254 272 D C -1.423 174.912 176.300 0.058 0.000 1.053 272 D CA -0.247 53.687 54.000 -0.109 0.000 0.992 272 D CB 1.966 42.407 40.800 -0.598 0.000 1.145 272 D HN 0.463 nan 8.370 nan 0.000 0.523 273 Y N -0.125 120.159 120.300 -0.026 0.000 2.492 273 Y HA 0.478 5.024 4.550 -0.007 0.000 0.346 273 Y C -1.068 174.861 175.900 0.050 0.000 0.997 273 Y CA -0.425 57.684 58.100 0.015 0.000 1.025 273 Y CB 2.055 40.535 38.460 0.034 0.000 1.263 273 Y HN 0.227 nan 8.280 nan 0.000 0.454 274 T N 3.792 118.025 114.554 -0.535 0.000 2.916 274 T HA 0.337 4.683 4.350 -0.007 0.000 0.305 274 T C -0.474 173.949 174.700 -0.462 0.000 1.119 274 T CA -0.412 61.504 62.100 -0.307 0.000 1.008 274 T CB 1.720 70.589 68.868 0.001 0.000 1.129 274 T HN 0.894 nan 8.240 nan 0.000 0.480 275 E N 2.099 122.196 120.200 -0.171 0.000 2.562 275 E HA 0.346 4.692 4.350 -0.007 0.000 0.214 275 E C 0.017 176.619 176.600 0.003 0.000 0.979 275 E CA -0.110 56.250 56.400 -0.067 0.000 1.002 275 E CB 0.486 30.212 29.700 0.042 0.000 1.048 275 E HN 0.527 nan 8.360 nan 0.000 0.488 276 L N 2.595 123.826 121.223 0.014 0.000 2.436 276 L HA 0.226 4.562 4.340 -0.007 0.000 0.265 276 L C -1.899 174.987 176.870 0.027 0.000 1.168 276 L CA -1.755 53.097 54.840 0.021 0.000 0.815 276 L CB 0.169 42.235 42.059 0.012 0.000 1.109 276 L HN -0.082 nan 8.230 nan 0.000 0.462 277 P HA 0.254 nan 4.420 nan 0.000 0.268 277 P C -1.020 176.272 177.300 -0.013 0.000 1.541 277 P CA 0.170 63.280 63.100 0.017 0.000 1.093 277 P CB 0.199 31.905 31.700 0.009 0.000 1.551 278 L N 2.994 124.214 121.223 -0.005 0.000 2.323 278 L HA 0.674 5.010 4.340 -0.007 0.000 0.265 278 L C 0.714 177.518 176.870 -0.109 0.000 1.012 278 L CA -1.350 53.421 54.840 -0.114 0.000 0.820 278 L CB 2.273 44.206 42.059 -0.210 0.000 1.334 278 L HN 0.089 nan 8.230 nan 0.000 0.427 279 V N -2.206 117.565 119.914 -0.238 0.000 3.166 279 V HA 0.458 4.574 4.120 -0.007 0.000 0.317 279 V C 0.966 176.774 176.094 -0.477 0.000 1.136 279 V CA 0.124 62.283 62.300 -0.236 0.000 1.035 279 V CB 1.535 33.284 31.823 -0.123 0.000 1.110 279 V HN 0.931 nan 8.190 nan 0.000 0.450 280 S N 0.359 115.783 115.700 -0.461 0.000 2.370 280 S HA -0.192 4.274 4.470 -0.007 0.000 0.226 280 S C 1.813 176.271 174.600 -0.236 0.000 1.033 280 S CA 1.818 59.724 58.200 -0.490 0.000 1.011 280 S CB -0.751 62.395 63.200 -0.090 0.000 0.852 280 S HN 1.289 nan 8.310 nan 0.000 0.457 281 V N 2.696 122.496 119.914 -0.189 0.000 2.828 281 V HA -0.147 3.969 4.120 -0.007 0.000 0.260 281 V C 1.398 177.345 176.094 -0.244 0.000 1.101 281 V CA 2.176 64.389 62.300 -0.145 0.000 1.123 281 V CB -0.895 30.867 31.823 -0.102 0.000 0.704 281 V HN 0.435 nan 8.190 nan 0.000 0.493 282 D N -0.391 119.725 120.400 -0.473 0.000 2.371 282 D HA -0.056 4.580 4.640 -0.007 0.000 0.221 282 D C 1.271 177.064 176.300 -0.844 0.000 0.986 282 D CA 1.117 54.713 54.000 -0.674 0.000 0.899 282 D CB -0.049 40.230 40.800 -0.869 0.000 0.902 282 D HN 0.646 nan 8.370 nan 0.000 0.530 283 F N -0.234 119.612 119.950 -0.174 0.000 2.682 283 F HA 0.148 4.671 4.527 -0.006 0.000 0.308 283 F C 0.787 176.591 175.800 0.006 0.000 1.093 283 F CA -0.949 57.004 58.000 -0.078 0.000 1.244 283 F CB -0.126 38.807 39.000 -0.111 0.000 1.052 283 F HN -0.305 nan 8.300 nan 0.000 0.573 284 N N 0.869 119.609 118.700 0.067 0.000 2.411 284 N HA -0.111 4.625 4.740 -0.007 0.000 0.265 284 N C 0.474 176.037 175.510 0.089 0.000 1.266 284 N CA 0.978 54.072 53.050 0.073 0.000 0.889 284 N CB -0.117 38.378 38.487 0.013 0.000 1.069 284 N HN 0.307 nan 8.380 nan 0.000 0.476 285 H N 0.085 119.084 119.070 -0.118 0.000 3.109 285 H HA -0.203 4.349 4.556 -0.007 0.000 0.245 285 H C -1.015 174.254 175.328 -0.098 0.000 1.187 285 H CA 1.128 56.902 56.048 -0.457 0.000 1.136 285 H CB -1.351 28.026 29.762 -0.642 0.000 1.243 285 H HN 0.676 nan 8.280 nan 0.000 0.328 286 D N 0.576 121.100 120.400 0.206 0.000 2.312 286 D HA 0.088 4.723 4.640 -0.007 0.000 0.252 286 D C -1.271 175.290 176.300 0.435 0.000 1.150 286 D CA -1.228 52.966 54.000 0.323 0.000 0.870 286 D CB 1.273 42.295 40.800 0.369 0.000 1.153 286 D HN 0.227 nan 8.370 nan 0.000 0.457 287 P HA -0.006 nan 4.420 nan 0.000 0.245 287 P C -0.164 177.133 177.300 -0.004 0.000 1.206 287 P CA 0.125 63.292 63.100 0.113 0.000 0.781 287 P CB 0.204 31.887 31.700 -0.028 0.000 0.994 288 H N -0.382 118.744 119.070 0.095 0.000 2.771 288 H HA 0.143 4.694 4.556 -0.007 0.000 0.364 288 H C 1.763 177.142 175.328 0.084 0.000 1.133 288 H CA 0.627 56.720 56.048 0.075 0.000 1.423 288 H CB 0.389 30.203 29.762 0.087 0.000 1.425 288 H HN -0.119 nan 8.280 nan 0.000 0.606 289 S N 0.678 116.500 115.700 0.204 0.000 2.406 289 S HA 0.158 4.624 4.470 -0.007 0.000 0.228 289 S C 0.569 175.255 174.600 0.143 0.000 1.020 289 S CA 0.874 59.169 58.200 0.158 0.000 0.965 289 S CB 0.311 63.595 63.200 0.140 0.000 0.798 289 S HN 0.773 nan 8.310 nan 0.000 0.488 290 A N 0.489 123.395 122.820 0.143 0.000 2.517 290 A HA 0.700 5.016 4.320 -0.007 0.000 0.297 290 A C -1.669 175.924 177.584 0.015 0.000 1.050 290 A CA -0.673 51.401 52.037 0.061 0.000 0.694 290 A CB 0.919 19.932 19.000 0.021 0.000 1.277 290 A HN 0.148 nan 8.150 nan 0.000 0.400 291 I N 2.119 122.652 120.570 -0.061 0.000 2.420 291 I HA 0.312 4.478 4.170 -0.007 0.000 0.282 291 I C -0.150 175.895 176.117 -0.120 0.000 1.019 291 I CA -0.493 60.725 61.300 -0.136 0.000 1.130 291 I CB 1.786 39.593 38.000 -0.321 0.000 1.262 291 I HN 0.340 nan 8.210 nan 0.000 0.454 292 V N 4.954 124.827 119.914 -0.068 0.000 2.485 292 V HA -0.006 4.109 4.120 -0.007 0.000 0.287 292 V C 0.365 176.364 176.094 -0.159 0.000 1.022 292 V CA 0.186 62.443 62.300 -0.070 0.000 1.067 292 V CB 0.588 32.470 31.823 0.099 0.000 0.967 292 V HN 0.633 nan 8.190 nan 0.000 0.479 293 D N 4.488 124.800 120.400 -0.148 0.000 2.411 293 D HA 0.252 4.888 4.640 -0.007 0.000 0.225 293 D C 1.113 177.332 176.300 -0.135 0.000 1.156 293 D CA 0.200 54.153 54.000 -0.079 0.000 0.874 293 D CB 1.623 42.484 40.800 0.102 0.000 1.034 293 D HN 0.597 nan 8.370 nan 0.000 0.502 294 G N 2.272 110.896 108.800 -0.294 0.000 2.448 294 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.218 294 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.218 294 G C 1.487 176.380 174.900 -0.012 0.000 1.135 294 G CA 1.221 46.243 45.100 -0.130 0.000 0.784 294 G HN 0.573 nan 8.290 nan 0.000 0.543 295 T N -1.470 113.071 114.554 -0.022 0.000 2.929 295 T HA -0.081 4.265 4.350 -0.007 0.000 0.271 295 T C 1.914 176.622 174.700 0.012 0.000 1.085 295 T CA 1.233 63.343 62.100 0.016 0.000 1.125 295 T CB -0.067 68.822 68.868 0.035 0.000 0.874 295 T HN 0.254 nan 8.240 nan 0.000 0.494 296 Q N 1.038 120.835 119.800 -0.006 0.000 2.319 296 Q HA 0.205 4.541 4.340 -0.007 0.000 0.202 296 Q C 0.357 176.334 176.000 -0.037 0.000 0.896 296 Q CA 0.174 55.960 55.803 -0.028 0.000 0.942 296 Q CB 0.048 28.748 28.738 -0.064 0.000 1.083 296 Q HN 0.478 nan 8.270 nan 0.000 0.510 297 T N 2.186 116.730 114.554 -0.017 0.000 2.888 297 T HA 0.307 4.653 4.350 -0.007 0.000 0.301 297 T C 0.044 174.730 174.700 -0.023 0.000 1.001 297 T CA 0.228 62.319 62.100 -0.014 0.000 1.147 297 T CB 0.664 69.547 68.868 0.026 0.000 0.931 297 T HN 0.040 nan 8.240 nan 0.000 0.541 298 R N 1.563 122.039 120.500 -0.041 0.000 2.698 298 R HA 0.649 4.985 4.340 -0.007 0.000 0.275 298 R C -1.764 174.497 176.300 -0.064 0.000 1.001 298 R CA -0.598 55.474 56.100 -0.046 0.000 0.896 298 R CB 1.760 32.033 30.300 -0.045 0.000 1.218 298 R HN 0.457 nan 8.270 nan 0.000 0.462 299 V N 1.914 121.786 119.914 -0.071 0.000 2.444 299 V HA 0.435 4.551 4.120 -0.007 0.000 0.294 299 V C -0.610 175.436 176.094 -0.079 0.000 1.022 299 V CA -0.794 61.450 62.300 -0.093 0.000 0.850 299 V CB 1.951 33.695 31.823 -0.133 0.000 0.992 299 V HN 0.750 nan 8.190 nan 0.000 0.426 300 S N 3.849 119.505 115.700 -0.072 0.000 2.422 300 S HA 0.669 5.135 4.470 -0.007 0.000 0.298 300 S C 0.845 175.413 174.600 -0.053 0.000 1.118 300 S CA 0.509 58.676 58.200 -0.055 0.000 1.083 300 S CB 0.905 64.077 63.200 -0.046 0.000 0.971 300 S HN 1.545 nan 8.310 nan 0.000 0.478 301 G N 3.413 112.184 108.800 -0.050 0.000 2.536 301 G HA2 -0.148 3.808 3.960 -0.007 0.000 0.280 301 G HA3 -0.148 3.808 3.960 -0.007 0.000 0.280 301 G C 0.475 175.312 174.900 -0.104 0.000 1.152 301 G CA 0.223 45.296 45.100 -0.044 0.000 0.970 301 G HN 1.419 nan 8.290 nan 0.000 0.549 302 A N -1.958 120.760 122.820 -0.170 0.000 2.671 302 A HA 0.585 4.901 4.320 -0.007 0.000 0.265 302 A C 0.973 178.193 177.584 -0.607 0.000 1.148 302 A CA 1.100 52.909 52.037 -0.380 0.000 0.977 302 A CB 0.329 19.064 19.000 -0.442 0.000 1.242 302 A HN 0.789 nan 8.150 nan 0.000 0.591 303 H N -1.646 117.369 119.070 -0.092 0.000 3.233 303 H HA 0.248 4.799 4.556 -0.007 0.000 0.263 303 H C -0.788 174.479 175.328 -0.101 0.000 1.168 303 H CA -0.042 55.950 56.048 -0.094 0.000 1.159 303 H CB 1.090 30.811 29.762 -0.069 0.000 1.593 303 H HN 0.313 nan 8.280 nan 0.000 0.580 304 L N 2.467 123.674 121.223 -0.027 0.000 2.324 304 L HA 0.401 4.737 4.340 -0.007 0.000 0.274 304 L C -0.651 176.169 176.870 -0.084 0.000 1.012 304 L CA -0.399 54.408 54.840 -0.055 0.000 0.859 304 L CB 0.321 42.351 42.059 -0.048 0.000 1.224 304 L HN -0.016 nan 8.230 nan 0.000 0.429 305 I N 4.322 124.837 120.570 -0.093 0.000 2.396 305 I HA 0.361 4.527 4.170 -0.007 0.000 0.292 305 I C 0.004 176.072 176.117 -0.081 0.000 0.999 305 I CA -0.555 60.689 61.300 -0.094 0.000 1.310 305 I CB 1.283 39.230 38.000 -0.089 0.000 1.404 305 I HN 0.562 nan 8.210 nan 0.000 0.496 306 K N 5.014 125.369 120.400 -0.074 0.000 2.345 306 K HA 0.578 4.893 4.320 -0.007 0.000 0.255 306 K C -1.060 175.498 176.600 -0.070 0.000 0.934 306 K CA -0.414 55.828 56.287 -0.075 0.000 0.801 306 K CB 1.754 34.209 32.500 -0.075 0.000 1.137 306 K HN 0.777 nan 8.250 nan 0.000 0.424 307 T N 1.233 115.739 114.554 -0.079 0.000 2.893 307 T HA 0.457 4.802 4.350 -0.007 0.000 0.291 307 T C -0.989 173.619 174.700 -0.153 0.000 1.028 307 T CA -0.965 61.079 62.100 -0.093 0.000 0.995 307 T CB 1.482 70.310 68.868 -0.066 0.000 1.051 307 T HN 0.404 nan 8.240 nan 0.000 0.470 308 L N 2.693 123.788 121.223 -0.213 0.000 2.287 308 L HA 0.710 5.046 4.340 -0.007 0.000 0.287 308 L C -1.087 175.506 176.870 -0.462 0.000 1.022 308 L CA -0.560 54.062 54.840 -0.363 0.000 0.814 308 L CB 1.259 43.063 42.059 -0.426 0.000 1.217 308 L HN 0.689 nan 8.230 nan 0.000 0.420 309 V N 4.806 124.437 119.914 -0.471 0.000 2.448 309 V HA 0.391 4.507 4.120 -0.007 0.000 0.295 309 V C -0.687 175.116 176.094 -0.484 0.000 1.025 309 V CA -0.627 61.429 62.300 -0.407 0.000 0.859 309 V CB 1.318 33.015 31.823 -0.209 0.000 0.988 309 V HN 0.721 nan 8.190 nan 0.000 0.431 310 W N 3.900 125.042 121.300 -0.264 0.000 2.303 310 W HA 0.642 5.298 4.660 -0.007 0.000 0.334 310 W C 0.137 176.544 176.519 -0.188 0.000 1.197 310 W CA -0.358 56.814 57.345 -0.289 0.000 1.262 310 W CB 1.378 30.417 29.460 -0.701 0.000 1.153 310 W HN 0.836 nan 8.180 nan 0.000 0.596 311 c N 0.092 118.815 118.600 0.204 0.000 3.171 311 c HA 0.288 4.854 4.570 -0.007 0.000 0.336 311 c C -0.728 173.500 174.090 0.228 0.000 1.198 311 c CA -1.077 55.362 56.329 0.184 0.000 1.319 311 c CB 1.270 43.862 42.510 0.137 0.000 1.682 311 c HN 0.689 nan 8.230 nan 0.000 0.497 312 D N 1.807 122.355 120.400 0.248 0.000 2.435 312 D HA 0.119 4.755 4.640 -0.007 0.000 0.230 312 D C 1.237 177.677 176.300 0.234 0.000 1.215 312 D CA 0.351 54.501 54.000 0.251 0.000 0.947 312 D CB 0.181 41.155 40.800 0.290 0.000 1.048 312 D HN 0.805 nan 8.370 nan 0.000 0.512 313 N N 2.592 121.407 118.700 0.191 0.000 2.149 313 N HA -0.224 4.512 4.740 -0.007 0.000 0.188 313 N C 1.180 176.794 175.510 0.173 0.000 1.019 313 N CA 1.088 54.231 53.050 0.155 0.000 0.857 313 N CB -0.031 38.524 38.487 0.115 0.000 0.997 313 N HN 0.412 nan 8.380 nan 0.000 0.426 314 E N -0.770 119.544 120.200 0.190 0.000 2.107 314 E HA -0.123 4.223 4.350 -0.007 0.000 0.191 314 E C 1.389 178.162 176.600 0.288 0.000 0.982 314 E CA 0.632 57.160 56.400 0.214 0.000 0.809 314 E CB -0.218 29.596 29.700 0.192 0.000 0.756 314 E HN 0.563 nan 8.360 nan 0.000 0.459 315 W N 0.920 122.260 121.300 0.066 0.000 2.539 315 W HA 0.005 4.661 4.660 -0.006 0.000 0.281 315 W C 1.949 178.463 176.519 -0.009 0.000 1.220 315 W CA 1.135 58.473 57.345 -0.013 0.000 1.332 315 W CB 0.021 29.427 29.460 -0.090 0.000 1.095 315 W HN 0.065 nan 8.180 nan 0.000 0.571 316 G N 0.834 109.716 108.800 0.136 0.000 2.459 316 G HA2 -0.384 3.572 3.960 -0.007 0.000 0.217 316 G HA3 -0.384 3.572 3.960 -0.007 0.000 0.217 316 G C 1.395 176.292 174.900 -0.005 0.000 1.183 316 G CA 1.140 46.266 45.100 0.044 0.000 0.776 316 G HN 0.324 nan 8.290 nan 0.000 0.552 317 F N 2.165 122.077 119.950 -0.062 0.000 2.134 317 F HA 0.045 4.567 4.527 -0.007 0.000 0.299 317 F C 2.894 178.608 175.800 -0.145 0.000 1.097 317 F CA 1.490 59.448 58.000 -0.069 0.000 1.264 317 F CB -0.038 38.954 39.000 -0.013 0.000 1.001 317 F HN 0.237 nan 8.300 nan 0.000 0.479 318 A N 0.314 123.071 122.820 -0.105 0.000 1.933 318 A HA -0.222 4.094 4.320 -0.007 0.000 0.218 318 A C 2.078 179.389 177.584 -0.456 0.000 1.175 318 A CA 1.934 53.801 52.037 -0.282 0.000 0.628 318 A CB -0.938 17.905 19.000 -0.263 0.000 0.814 318 A HN 0.538 nan 8.150 nan 0.000 0.444 319 N N -0.675 117.701 118.700 -0.540 0.000 2.142 319 N HA -0.110 4.625 4.740 -0.007 0.000 0.186 319 N C 1.809 177.048 175.510 -0.451 0.000 1.023 319 N CA 0.917 53.648 53.050 -0.531 0.000 0.852 319 N CB -0.248 37.902 38.487 -0.562 0.000 0.998 319 N HN 0.288 nan 8.380 nan 0.000 0.424 320 R N 0.923 121.177 120.500 -0.409 0.000 2.096 320 R HA 0.028 4.364 4.340 -0.007 0.000 0.235 320 R C 2.153 178.160 176.300 -0.488 0.000 1.127 320 R CA 0.617 56.466 56.100 -0.419 0.000 0.968 320 R CB -0.659 29.476 30.300 -0.274 0.000 0.861 320 R HN 0.322 nan 8.270 nan 0.000 0.440 321 M N 0.562 119.833 119.600 -0.549 0.000 2.082 321 M HA -0.158 4.318 4.480 -0.007 0.000 0.258 321 M C 2.393 178.468 176.300 -0.375 0.000 1.069 321 M CA 1.553 56.564 55.300 -0.481 0.000 1.102 321 M CB -0.828 31.498 32.600 -0.456 0.000 1.336 321 M HN 0.098 nan 8.290 nan 0.000 0.404 322 L N -0.505 120.489 121.223 -0.381 0.000 2.046 322 L HA -0.240 4.096 4.340 -0.007 0.000 0.208 322 L C 2.125 178.768 176.870 -0.379 0.000 1.077 322 L CA 0.995 55.629 54.840 -0.343 0.000 0.747 322 L CB -0.891 40.967 42.059 -0.335 0.000 0.896 322 L HN 0.265 nan 8.230 nan 0.000 0.432 323 D N -0.267 119.817 120.400 -0.527 0.000 2.097 323 D HA -0.155 4.480 4.640 -0.007 0.000 0.195 323 D C 2.174 178.114 176.300 -0.599 0.000 0.989 323 D CA 1.867 55.399 54.000 -0.781 0.000 0.827 323 D CB -0.321 39.535 40.800 -1.574 0.000 0.966 323 D HN 0.253 nan 8.370 nan 0.000 0.456 324 T N 0.376 114.664 114.554 -0.442 0.000 2.788 324 T HA -0.106 4.240 4.350 -0.007 0.000 0.268 324 T C 2.003 176.634 174.700 -0.114 0.000 1.044 324 T CA 1.535 63.564 62.100 -0.118 0.000 1.139 324 T CB -0.472 68.349 68.868 -0.078 0.000 0.867 324 T HN 0.142 nan 8.240 nan 0.000 0.454 325 T N 2.148 116.592 114.554 -0.184 0.000 2.720 325 T HA 0.014 4.360 4.350 -0.007 0.000 0.268 325 T C 1.926 176.546 174.700 -0.133 0.000 1.037 325 T CA 0.880 62.881 62.100 -0.164 0.000 1.144 325 T CB -0.393 68.355 68.868 -0.201 0.000 0.864 325 T HN 0.222 nan 8.240 nan 0.000 0.444 326 L N 0.411 121.549 121.223 -0.143 0.000 2.072 326 L HA 0.001 4.337 4.340 -0.007 0.000 0.205 326 L C 2.906 179.746 176.870 -0.049 0.000 1.079 326 L CA 1.094 55.872 54.840 -0.104 0.000 0.752 326 L CB -0.512 41.475 42.059 -0.119 0.000 0.906 326 L HN 0.225 nan 8.230 nan 0.000 0.436 327 A N -0.487 122.330 122.820 -0.005 0.000 1.902 327 A HA -0.253 4.063 4.320 -0.007 0.000 0.217 327 A C 2.274 179.866 177.584 0.014 0.000 1.181 327 A CA 1.881 53.947 52.037 0.049 0.000 0.623 327 A CB -0.472 18.620 19.000 0.153 0.000 0.818 327 A HN 0.357 nan 8.150 nan 0.000 0.443 328 M N -0.718 118.878 119.600 -0.007 0.000 2.132 328 M HA -0.107 4.369 4.480 -0.007 0.000 0.263 328 M C 2.444 178.724 176.300 -0.034 0.000 1.065 328 M CA 1.484 56.774 55.300 -0.016 0.000 1.122 328 M CB -0.290 32.289 32.600 -0.036 0.000 1.365 328 M HN 0.456 nan 8.290 nan 0.000 0.411 329 A N -0.419 122.369 122.820 -0.054 0.000 2.066 329 A HA -0.048 4.268 4.320 -0.007 0.000 0.218 329 A C 1.472 179.027 177.584 -0.048 0.000 1.157 329 A CA 1.528 53.528 52.037 -0.062 0.000 0.670 329 A CB -0.673 18.277 19.000 -0.082 0.000 0.804 329 A HN 0.515 nan 8.150 nan 0.000 0.453 330 T N -1.461 113.071 114.554 -0.038 0.000 3.427 330 T HA 0.579 4.924 4.350 -0.007 0.000 0.306 330 T C -0.708 173.979 174.700 -0.022 0.000 1.733 330 T CA -0.513 61.568 62.100 -0.031 0.000 1.599 330 T CB -0.136 68.713 68.868 -0.032 0.000 0.964 330 T HN 0.110 nan 8.240 nan 0.000 0.701 331 V N 0.855 120.755 119.914 -0.024 0.000 2.735 331 V HA 0.910 5.026 4.120 -0.007 0.000 0.310 331 V C 0.330 176.407 176.094 -0.029 0.000 1.061 331 V CA -1.417 60.870 62.300 -0.022 0.000 0.913 331 V CB 1.632 33.443 31.823 -0.020 0.000 1.005 331 V HN 0.876 nan 8.190 nan 0.000 0.428 332 A N 2.321 125.124 122.820 -0.029 0.000 2.301 332 A HA 0.884 5.200 4.320 -0.007 0.000 0.312 332 A C 0.121 177.682 177.584 -0.039 0.000 1.182 332 A CA -0.192 51.826 52.037 -0.032 0.000 0.826 332 A CB 0.433 19.416 19.000 -0.027 0.000 1.134 332 A HN 1.630 nan 8.150 nan 0.000 0.501 333 F N 0.000 119.925 119.950 -0.041 0.000 2.286 333 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 333 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 333 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574