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 2e69_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDXXXXX XXHAITIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 R N 4.246 124.844 120.500 0.163 0.000 2.393 2 R HA 0.794 5.135 4.340 0.002 0.000 0.310 2 R C -1.215 175.211 176.300 0.211 0.000 0.968 2 R CA -0.501 55.753 56.100 0.257 0.000 0.867 2 R CB 1.593 32.083 30.300 0.317 0.000 1.124 2 R HN 0.603 nan 8.270 nan 0.000 0.450 3 I N 3.814 124.503 120.570 0.198 0.000 2.436 3 I HA 0.256 4.427 4.170 0.002 0.000 0.289 3 I C -0.969 175.221 176.117 0.122 0.000 1.010 3 I CA -1.148 60.224 61.300 0.120 0.000 1.098 3 I CB 1.902 39.932 38.000 0.050 0.000 1.266 3 I HN 0.282 nan 8.210 nan 0.000 0.434 4 L N 8.290 129.573 121.223 0.098 0.000 2.282 4 L HA 0.580 4.921 4.340 0.002 0.000 0.288 4 L C -0.739 176.123 176.870 -0.014 0.000 1.033 4 L CA -0.226 54.655 54.840 0.068 0.000 0.807 4 L CB 1.453 43.578 42.059 0.109 0.000 1.209 4 L HN 0.324 nan 8.230 nan 0.000 0.423 5 V N 4.841 124.696 119.914 -0.098 0.000 2.495 5 V HA 0.746 4.867 4.120 0.002 0.000 0.298 5 V C 0.138 176.123 176.094 -0.180 0.000 1.031 5 V CA -0.285 61.910 62.300 -0.175 0.000 0.871 5 V CB 1.504 33.134 31.823 -0.321 0.000 0.988 5 V HN 0.930 nan 8.190 nan 0.000 0.432 6 T N 3.885 118.350 114.554 -0.149 0.000 2.681 6 T HA 0.660 5.011 4.350 0.002 0.000 0.296 6 T C -1.025 173.591 174.700 -0.140 0.000 1.157 6 T CA -0.155 61.865 62.100 -0.134 0.000 1.025 6 T CB 2.024 70.865 68.868 -0.044 0.000 1.441 6 T HN 1.069 nan 8.240 nan 0.000 0.504 7 N N -0.731 117.902 118.700 -0.112 0.000 3.378 7 N HA 0.363 5.104 4.740 0.002 0.000 0.294 7 N C -0.587 174.895 175.510 -0.047 0.000 1.544 7 N CA -0.632 52.365 53.050 -0.087 0.000 0.872 7 N CB 1.070 39.477 38.487 -0.134 0.000 1.670 7 N HN 0.505 nan 8.380 nan 0.000 0.551 8 D N -1.841 118.544 120.400 -0.026 0.000 2.454 8 D HA 0.172 4.813 4.640 0.002 0.000 0.214 8 D C 0.132 176.449 176.300 0.028 0.000 1.088 8 D CA 0.236 54.242 54.000 0.009 0.000 0.855 8 D CB 0.331 41.134 40.800 0.005 0.000 1.025 8 D HN 0.418 nan 8.370 nan 0.000 0.502 9 D N 0.057 120.465 120.400 0.012 0.000 2.323 9 D HA 0.212 4.853 4.640 0.002 0.000 0.209 9 D C 1.135 177.454 176.300 0.031 0.000 0.973 9 D CA 1.108 55.130 54.000 0.036 0.000 0.874 9 D CB 0.726 41.552 40.800 0.043 0.000 0.930 9 D HN 0.327 nan 8.370 nan 0.000 0.521 10 G N 0.724 109.513 108.800 -0.019 0.000 2.497 10 G HA2 -0.208 3.753 3.960 0.002 0.000 0.686 10 G HA3 -0.208 3.753 3.960 0.002 0.000 0.686 10 G C 0.316 175.140 174.900 -0.128 0.000 1.288 10 G CA -0.394 44.680 45.100 -0.043 0.000 0.899 10 G HN 0.082 nan 8.290 nan 0.000 0.608 11 I N -0.260 120.169 120.570 -0.235 0.000 2.657 11 I HA 0.015 4.187 4.170 0.002 0.000 0.261 11 I C 1.877 177.873 176.117 -0.201 0.000 1.212 11 I CA 1.645 62.723 61.300 -0.369 0.000 1.453 11 I CB -0.155 37.443 38.000 -0.671 0.000 1.092 11 I HN 0.520 nan 8.210 nan 0.000 0.452 12 Y N -0.911 119.498 120.300 0.181 0.000 2.457 12 Y HA 0.319 4.870 4.550 0.002 0.000 0.263 12 Y C 1.593 177.637 175.900 0.242 0.000 1.164 12 Y CA -0.234 58.026 58.100 0.265 0.000 1.274 12 Y CB -0.608 37.960 38.460 0.180 0.000 1.097 12 Y HN -0.014 nan 8.280 nan 0.000 0.523 13 S N 2.977 118.813 115.700 0.227 0.000 2.533 13 S HA 0.052 4.523 4.470 0.002 0.000 0.282 13 S C -1.163 173.531 174.600 0.157 0.000 1.304 13 S CA -1.233 57.058 58.200 0.152 0.000 1.063 13 S CB 0.806 64.028 63.200 0.036 0.000 0.881 13 S HN 0.102 nan 8.310 nan 0.000 0.493 14 P HA 0.030 nan 4.420 nan 0.000 0.221 14 P C 1.443 178.558 177.300 -0.309 0.000 1.150 14 P CA 1.058 64.240 63.100 0.136 0.000 0.800 14 P CB -0.311 31.544 31.700 0.260 0.000 0.787 15 G N 0.548 109.095 108.800 -0.422 0.000 2.443 15 G HA2 -0.207 3.754 3.960 0.002 0.000 0.219 15 G HA3 -0.207 3.754 3.960 0.002 0.000 0.219 15 G C 1.485 176.048 174.900 -0.562 0.000 1.131 15 G CA 0.377 44.966 45.100 -0.852 0.000 0.775 15 G HN 0.242 nan 8.290 nan 0.000 0.547 16 L N -0.558 120.396 121.223 -0.448 0.000 1.994 16 L HA 0.077 4.418 4.340 0.002 0.000 0.208 16 L C 2.486 178.914 176.870 -0.738 0.000 1.071 16 L CA 1.652 56.120 54.840 -0.619 0.000 0.745 16 L CB -0.601 40.971 42.059 -0.811 0.000 0.892 16 L HN 0.398 nan 8.230 nan 0.000 0.431 17 W N -0.646 120.503 121.300 -0.251 0.000 2.467 17 W HA 0.056 4.717 4.660 0.002 0.000 0.275 17 W C 2.499 178.886 176.519 -0.220 0.000 1.239 17 W CA 0.852 58.066 57.345 -0.218 0.000 1.266 17 W CB -0.599 28.817 29.460 -0.074 0.000 1.112 17 W HN 0.260 nan 8.180 nan 0.000 0.576 18 A N 0.252 122.970 122.820 -0.171 0.000 1.898 18 A HA -0.165 4.156 4.320 0.002 0.000 0.216 18 A C 1.929 179.396 177.584 -0.194 0.000 1.181 18 A CA 1.519 53.442 52.037 -0.190 0.000 0.620 18 A CB -0.894 17.796 19.000 -0.517 0.000 0.819 18 A HN 0.257 nan 8.150 nan 0.000 0.442 19 L N -0.239 120.792 121.223 -0.320 0.000 2.056 19 L HA 0.005 4.346 4.340 0.002 0.000 0.207 19 L C 2.649 179.329 176.870 -0.316 0.000 1.078 19 L CA 2.086 56.720 54.840 -0.344 0.000 0.749 19 L CB -0.919 40.893 42.059 -0.411 0.000 0.901 19 L HN 0.337 nan 8.230 nan 0.000 0.433 20 A N -0.861 121.719 122.820 -0.401 0.000 1.908 20 A HA -0.231 4.090 4.320 0.002 0.000 0.218 20 A C 2.325 179.745 177.584 -0.274 0.000 1.181 20 A CA 1.788 53.492 52.037 -0.555 0.000 0.627 20 A CB -0.723 17.638 19.000 -1.065 0.000 0.818 20 A HN 0.552 nan 8.150 nan 0.000 0.445 21 E N 0.290 120.482 120.200 -0.015 0.000 2.047 21 E HA -0.142 4.209 4.350 0.002 0.000 0.191 21 E C 2.260 178.945 176.600 0.142 0.000 0.987 21 E CA 1.311 57.867 56.400 0.261 0.000 0.799 21 E CB -0.363 29.487 29.700 0.250 0.000 0.752 21 E HN 0.452 nan 8.360 nan 0.000 0.449 22 A N 1.324 124.181 122.820 0.062 0.000 1.908 22 A HA -0.108 4.214 4.320 0.002 0.000 0.218 22 A C 2.436 180.125 177.584 0.175 0.000 1.181 22 A CA 2.287 54.380 52.037 0.093 0.000 0.627 22 A CB -0.732 18.289 19.000 0.035 0.000 0.818 22 A HN 0.359 nan 8.150 nan 0.000 0.445 23 A N 0.353 123.218 122.820 0.074 0.000 1.969 23 A HA -0.059 4.262 4.320 0.002 0.000 0.218 23 A C 2.378 180.091 177.584 0.214 0.000 1.169 23 A CA 2.055 54.174 52.037 0.136 0.000 0.635 23 A CB -0.961 18.012 19.000 -0.045 0.000 0.810 23 A HN 1.058 nan 8.150 nan 0.000 0.445 24 S N -0.596 115.202 115.700 0.163 0.000 2.500 24 S HA -0.141 4.330 4.470 0.002 0.000 0.239 24 S C 1.321 175.961 174.600 0.067 0.000 0.989 24 S CA 1.092 59.388 58.200 0.160 0.000 0.951 24 S CB -0.299 63.066 63.200 0.275 0.000 0.759 24 S HN 0.563 nan 8.310 nan 0.000 0.523 25 Q N -0.220 119.597 119.800 0.028 0.000 2.444 25 Q HA 0.264 4.605 4.340 0.002 0.000 0.206 25 Q C 0.043 175.710 176.000 -0.556 0.000 0.948 25 Q CA 0.459 56.107 55.803 -0.259 0.000 0.946 25 Q CB -0.352 28.158 28.738 -0.380 0.000 1.027 25 Q HN 0.796 nan 8.270 nan 0.000 0.513 26 F N -1.547 118.413 119.950 0.017 0.000 2.925 26 F HA 0.429 4.957 4.527 0.002 0.000 0.355 26 F C 1.006 176.824 175.800 0.030 0.000 1.073 26 F CA -0.024 57.992 58.000 0.026 0.000 1.127 26 F CB 1.377 40.399 39.000 0.037 0.000 1.123 26 F HN -0.026 nan 8.300 nan 0.000 0.551 27 G N 0.439 109.339 108.800 0.167 0.000 2.342 27 G HA2 0.339 4.300 3.960 0.002 0.000 0.297 27 G HA3 0.339 4.300 3.960 0.002 0.000 0.297 27 G C -1.683 173.239 174.900 0.037 0.000 1.313 27 G CA -1.006 44.158 45.100 0.106 0.000 0.830 27 G HN 0.015 nan 8.290 nan 0.000 0.506 28 E N -0.050 120.147 120.200 -0.005 0.000 2.223 28 E HA 0.486 4.837 4.350 0.002 0.000 0.282 28 E C -0.412 175.961 176.600 -0.378 0.000 1.046 28 E CA -0.579 55.720 56.400 -0.169 0.000 0.857 28 E CB 1.941 31.554 29.700 -0.144 0.000 1.055 28 E HN 0.203 nan 8.360 nan 0.000 0.409 29 V N 4.152 123.831 119.914 -0.391 0.000 2.539 29 V HA 0.369 4.490 4.120 0.002 0.000 0.292 29 V C -0.626 174.994 176.094 -0.791 0.000 1.045 29 V CA -0.434 61.630 62.300 -0.393 0.000 0.945 29 V CB 0.301 32.054 31.823 -0.116 0.000 0.993 29 V HN 0.547 nan 8.190 nan 0.000 0.464 30 F N 2.434 122.230 119.950 -0.257 0.000 2.556 30 F HA 0.690 5.218 4.527 0.002 0.000 0.314 30 F C -0.212 175.310 175.800 -0.464 0.000 1.106 30 F CA -0.847 56.790 58.000 -0.604 0.000 0.911 30 F CB 2.059 40.289 39.000 -1.284 0.000 1.190 30 F HN 0.132 nan 8.300 nan 0.000 0.448 31 V N 2.125 121.936 119.914 -0.173 0.000 2.555 31 V HA 0.899 5.020 4.120 0.002 0.000 0.302 31 V C -0.695 175.481 176.094 0.137 0.000 1.038 31 V CA -0.873 61.371 62.300 -0.094 0.000 0.887 31 V CB 1.696 33.398 31.823 -0.201 0.000 0.991 31 V HN 0.911 nan 8.190 nan 0.000 0.434 32 A N 3.522 126.390 122.820 0.080 0.000 2.530 32 A HA 0.917 5.238 4.320 0.002 0.000 0.279 32 A C -0.512 177.080 177.584 0.012 0.000 1.109 32 A CA 0.038 52.168 52.037 0.154 0.000 0.763 32 A CB 1.265 20.398 19.000 0.221 0.000 1.257 32 A HN 1.448 nan 8.150 nan 0.000 0.424 33 A N 3.784 126.584 122.820 -0.032 0.000 2.454 33 A HA 1.022 5.343 4.320 0.002 0.000 0.302 33 A C -3.060 174.497 177.584 -0.045 0.000 1.079 33 A CA -1.959 50.024 52.037 -0.090 0.000 0.731 33 A CB 1.430 20.301 19.000 -0.215 0.000 1.299 33 A HN 0.517 nan 8.150 nan 0.000 0.413 34 P HA 0.161 nan 4.420 nan 0.000 0.272 34 P C -0.700 176.602 177.300 0.004 0.000 1.230 34 P CA 0.212 63.321 63.100 0.016 0.000 0.788 34 P CB 0.678 32.400 31.700 0.037 0.000 0.949 44 A N 1.297 124.164 122.820 0.079 0.000 2.257 44 A HA 0.565 4.886 4.320 0.002 0.000 0.289 44 A C 0.582 178.177 177.584 0.018 0.000 1.095 44 A CA -0.455 51.603 52.037 0.035 0.000 0.836 44 A CB 0.506 19.513 19.000 0.012 0.000 1.111 44 A HN 0.206 nan 8.150 nan 0.000 0.497 45 I N 0.802 121.373 120.570 0.002 0.000 2.648 45 I HA 0.029 4.200 4.170 0.002 0.000 0.284 45 I C 0.366 176.468 176.117 -0.024 0.000 1.153 45 I CA 0.324 61.627 61.300 0.006 0.000 1.426 45 I CB 0.877 38.892 38.000 0.026 0.000 1.381 45 I HN 0.541 nan 8.210 nan 0.000 0.571 46 T N 7.753 122.280 114.554 -0.044 0.000 2.743 46 T HA 0.248 4.599 4.350 0.002 0.000 0.290 46 T C 1.241 175.872 174.700 -0.115 0.000 0.908 46 T CA 0.079 62.110 62.100 -0.115 0.000 1.092 46 T CB 0.183 68.961 68.868 -0.152 0.000 0.882 46 T HN 0.387 nan 8.240 nan 0.000 0.531 47 I N 1.645 122.150 120.570 -0.108 0.000 3.708 47 I HA 0.116 4.287 4.170 0.002 0.000 0.302 47 I C 2.351 178.411 176.117 -0.095 0.000 1.255 47 I CA 0.022 61.275 61.300 -0.078 0.000 1.362 47 I CB -0.146 37.826 38.000 -0.046 0.000 1.100 47 I HN 0.632 nan 8.210 nan 0.000 0.434 48 A N 1.558 124.287 122.820 -0.150 0.000 1.881 48 A HA -0.146 4.176 4.320 0.002 0.000 0.208 48 A C 0.944 178.475 177.584 -0.089 0.000 1.264 48 A CA 1.345 53.304 52.037 -0.129 0.000 0.629 48 A CB -1.017 17.884 19.000 -0.165 0.000 0.906 48 A HN 0.554 nan 8.150 nan 0.000 0.476 49 H N -0.463 118.606 119.070 -0.002 0.000 2.499 49 H HA 0.652 5.210 4.556 0.002 0.000 0.352 49 H C -2.664 172.659 175.328 -0.009 0.000 1.237 49 H CA -2.377 53.669 56.048 -0.004 0.000 1.343 49 H CB -0.680 29.083 29.762 0.002 0.000 1.578 49 H HN 0.284 nan 8.280 nan 0.000 0.577 50 P HA 0.154 nan 4.420 nan 0.000 0.275 50 P C -0.554 176.843 177.300 0.162 0.000 1.228 50 P CA -0.496 62.671 63.100 0.111 0.000 0.786 50 P CB 1.358 33.092 31.700 0.058 0.000 0.927 51 V N 1.422 121.376 119.914 0.068 0.000 2.667 51 V HA 0.622 4.743 4.120 0.002 0.000 0.308 51 V C -0.208 175.882 176.094 -0.007 0.000 1.048 51 V CA -0.996 61.341 62.300 0.062 0.000 0.928 51 V CB 2.007 33.852 31.823 0.037 0.000 1.004 51 V HN 0.374 nan 8.190 nan 0.000 0.444 52 R N 3.075 123.569 120.500 -0.010 0.000 2.536 52 R HA 0.895 5.236 4.340 0.002 0.000 0.279 52 R C -0.308 175.860 176.300 -0.221 0.000 1.001 52 R CA -0.133 55.883 56.100 -0.139 0.000 1.027 52 R CB 1.614 31.892 30.300 -0.038 0.000 1.096 52 R HN 1.238 nan 8.270 nan 0.000 0.502 53 A N 2.205 124.735 122.820 -0.482 0.000 2.517 53 A HA 0.646 4.967 4.320 0.002 0.000 0.297 53 A C -1.801 175.558 177.584 -0.374 0.000 1.050 53 A CA -0.721 51.164 52.037 -0.254 0.000 0.694 53 A CB 1.169 20.129 19.000 -0.067 0.000 1.277 53 A HN 0.612 nan 8.150 nan 0.000 0.400 54 Y N 0.905 121.391 120.300 0.309 0.000 2.462 54 Y HA 0.557 5.108 4.550 0.001 0.000 0.346 54 Y C -2.555 173.341 175.900 -0.006 0.000 0.976 54 Y CA -2.615 55.607 58.100 0.202 0.000 1.044 54 Y CB 1.763 40.305 38.460 0.137 0.000 1.230 54 Y HN 0.430 nan 8.280 nan 0.000 0.455 55 P HA 0.035 nan 4.420 nan 0.000 0.266 55 P C -1.026 176.235 177.300 -0.066 0.000 1.195 55 P CA 0.502 63.272 63.100 -0.551 0.000 0.768 55 P CB 0.321 31.823 31.700 -0.330 0.000 0.838 56 H N 2.751 121.747 119.070 -0.123 0.000 2.717 56 H HA 0.475 5.032 4.556 0.002 0.000 0.366 56 H C -2.495 172.860 175.328 0.045 0.000 1.132 56 H CA -2.171 53.892 56.048 0.024 0.000 1.180 56 H CB 1.553 31.370 29.762 0.092 0.000 1.678 56 H HN 0.269 nan 8.280 nan 0.000 0.537 57 P HA 0.145 nan 4.420 nan 0.000 0.285 57 P C -0.818 176.456 177.300 -0.043 0.000 1.259 57 P CA -0.596 62.456 63.100 -0.080 0.000 0.794 57 P CB 1.356 32.968 31.700 -0.148 0.000 0.940 58 S N 4.458 120.122 115.700 -0.060 0.000 2.572 58 S HA 0.262 4.733 4.470 0.002 0.000 0.279 58 S C -1.829 172.536 174.600 -0.391 0.000 1.341 58 S CA -1.099 56.922 58.200 -0.298 0.000 1.043 58 S CB -0.902 62.226 63.200 -0.120 0.000 0.887 58 S HN 0.449 nan 8.310 nan 0.000 0.516 59 P HA -0.054 nan 4.420 nan 0.000 0.266 59 P C 0.961 178.113 177.300 -0.248 0.000 1.186 59 P CA -0.388 62.448 63.100 -0.439 0.000 0.767 59 P CB 0.454 31.791 31.700 -0.605 0.000 0.820 60 L N 2.773 123.882 121.223 -0.190 0.000 1.978 60 L HA -0.193 4.149 4.340 0.002 0.000 0.218 60 L C 1.797 178.488 176.870 -0.298 0.000 1.075 60 L CA 1.937 56.628 54.840 -0.249 0.000 0.767 60 L CB -1.067 40.815 42.059 -0.295 0.000 0.890 60 L HN 0.452 nan 8.230 nan 0.000 0.434 61 H N -0.356 118.678 119.070 -0.061 0.000 2.713 61 H HA 0.592 5.149 4.556 0.002 0.000 0.294 61 H C -0.290 175.026 175.328 -0.020 0.000 1.366 61 H CA 0.473 56.503 56.048 -0.031 0.000 1.139 61 H CB -0.479 29.279 29.762 -0.007 0.000 1.487 61 H HN 0.369 nan 8.280 nan 0.000 0.504 62 A N 1.164 123.995 122.820 0.018 0.000 2.594 62 A HA 0.546 4.867 4.320 0.002 0.000 0.295 62 A C -2.666 174.890 177.584 -0.046 0.000 1.071 62 A CA -1.559 50.510 52.037 0.053 0.000 0.685 62 A CB 1.258 20.315 19.000 0.095 0.000 1.285 62 A HN 0.025 nan 8.150 nan 0.000 0.405 63 P HA 0.085 nan 4.420 nan 0.000 0.269 63 P C -0.496 176.436 177.300 -0.613 0.000 1.217 63 P CA 0.067 62.944 63.100 -0.371 0.000 0.783 63 P CB 0.201 31.602 31.700 -0.499 0.000 0.898 64 H N 2.410 121.152 119.070 -0.547 0.000 2.803 64 H HA 0.209 4.766 4.556 0.002 0.000 0.330 64 H C -1.171 173.816 175.328 -0.569 0.000 1.057 64 H CA 0.238 56.047 56.048 -0.399 0.000 1.458 64 H CB -0.078 29.555 29.762 -0.216 0.000 1.470 64 H HN 0.239 nan 8.280 nan 0.000 0.560 65 F N 5.563 125.091 119.950 -0.703 0.000 2.562 65 F HA 0.284 4.812 4.527 0.002 0.000 0.319 65 F C -2.114 173.433 175.800 -0.421 0.000 1.154 65 F CA -2.160 55.583 58.000 -0.428 0.000 0.931 65 F CB 1.940 40.929 39.000 -0.018 0.000 1.198 65 F HN 0.480 nan 8.300 nan 0.000 0.444 66 P HA 0.291 nan 4.420 nan 0.000 0.265 66 P C -0.960 176.515 177.300 0.291 0.000 1.193 66 P CA 0.164 63.396 63.100 0.219 0.000 0.765 66 P CB 0.835 32.820 31.700 0.475 0.000 0.823 67 A N 2.946 125.986 122.820 0.366 0.000 2.594 67 A HA 0.720 5.041 4.320 0.002 0.000 0.295 67 A C -1.949 175.864 177.584 0.382 0.000 1.071 67 A CA -0.385 51.910 52.037 0.429 0.000 0.685 67 A CB 1.060 20.311 19.000 0.420 0.000 1.285 67 A HN 0.362 nan 8.150 nan 0.000 0.405 68 Y N -0.078 120.411 120.300 0.315 0.000 2.512 68 Y HA 0.690 5.240 4.550 0.002 0.000 0.348 68 Y C 0.331 176.306 175.900 0.125 0.000 0.990 68 Y CA -0.511 57.736 58.100 0.245 0.000 1.033 68 Y CB 2.117 40.697 38.460 0.200 0.000 1.259 68 Y HN 0.802 nan 8.280 nan 0.000 0.461 69 R N 2.108 122.771 120.500 0.272 0.000 2.255 69 R HA 0.751 5.093 4.340 0.002 0.000 0.326 69 R C -2.057 174.379 176.300 0.227 0.000 0.986 69 R CA -0.465 55.709 56.100 0.123 0.000 0.847 69 R CB 0.726 31.091 30.300 0.108 0.000 1.111 69 R HN 0.527 nan 8.270 nan 0.000 0.452 70 V N 5.577 125.576 119.914 0.142 0.000 2.417 70 V HA 0.396 4.517 4.120 0.002 0.000 0.291 70 V C 0.380 176.546 176.094 0.119 0.000 1.024 70 V CA -0.935 61.439 62.300 0.123 0.000 0.861 70 V CB 1.642 33.512 31.823 0.078 0.000 0.985 70 V HN 0.759 nan 8.190 nan 0.000 0.436 71 R N 3.833 124.414 120.500 0.134 0.000 4.138 71 R HA 0.506 4.847 4.340 0.002 0.000 0.206 71 R C 0.394 176.758 176.300 0.107 0.000 1.667 71 R CA 0.099 56.282 56.100 0.139 0.000 1.481 71 R CB 0.317 30.721 30.300 0.174 0.000 1.388 71 R HN 0.941 nan 8.270 nan 0.000 0.776 72 G N -0.347 108.506 108.800 0.090 0.000 2.561 72 G HA2 0.152 4.113 3.960 0.002 0.000 0.310 72 G HA3 0.152 4.113 3.960 0.002 0.000 0.310 72 G C -0.581 174.361 174.900 0.071 0.000 1.292 72 G CA -0.526 44.620 45.100 0.078 0.000 0.811 72 G HN 0.177 nan 8.290 nan 0.000 0.482 73 T N -1.340 113.253 114.554 0.065 0.000 2.816 73 T HA 0.488 4.839 4.350 0.002 0.000 0.282 73 T C -1.586 173.161 174.700 0.079 0.000 0.993 73 T CA -0.940 61.210 62.100 0.084 0.000 0.994 73 T CB 1.875 70.794 68.868 0.086 0.000 1.025 73 T HN 0.094 nan 8.240 nan 0.000 0.529 74 P HA -0.012 nan 4.420 nan 0.000 0.216 74 P C 1.584 178.916 177.300 0.054 0.000 1.150 74 P CA 1.487 64.620 63.100 0.055 0.000 0.837 74 P CB -0.279 31.443 31.700 0.037 0.000 0.786 75 A N -0.443 122.415 122.820 0.063 0.000 1.969 75 A HA -0.194 4.127 4.320 0.002 0.000 0.218 75 A C 1.963 179.594 177.584 0.078 0.000 1.169 75 A CA 1.784 53.855 52.037 0.057 0.000 0.635 75 A CB -1.255 17.768 19.000 0.038 0.000 0.810 75 A HN 0.081 nan 8.150 nan 0.000 0.445 76 D N -0.295 120.143 120.400 0.064 0.000 2.117 76 D HA -0.121 4.520 4.640 0.002 0.000 0.197 76 D C 2.000 178.332 176.300 0.053 0.000 0.987 76 D CA 1.378 55.410 54.000 0.052 0.000 0.829 76 D CB -0.560 40.262 40.800 0.037 0.000 0.961 76 D HN 0.457 nan 8.370 nan 0.000 0.460 77 C N 0.213 119.546 119.300 0.055 0.000 2.425 77 C HA -0.067 4.394 4.460 0.002 0.000 0.277 77 C C 2.912 177.947 174.990 0.076 0.000 1.280 77 C CA 0.120 59.172 59.018 0.056 0.000 1.744 77 C CB -0.824 26.944 27.740 0.047 0.000 1.989 77 C HN 0.166 nan 8.230 nan 0.000 0.491 78 V N 1.410 121.383 119.914 0.099 0.000 2.270 78 V HA -0.177 3.944 4.120 0.002 0.000 0.245 78 V C 2.758 178.944 176.094 0.154 0.000 1.043 78 V CA 2.212 64.597 62.300 0.142 0.000 1.014 78 V CB -1.331 30.599 31.823 0.179 0.000 0.645 78 V HN 0.573 nan 8.190 nan 0.000 0.447 79 A N -0.450 122.483 122.820 0.189 0.000 1.883 79 A HA -0.185 4.136 4.320 0.002 0.000 0.217 79 A C 2.297 179.864 177.584 -0.027 0.000 1.186 79 A CA 1.952 54.053 52.037 0.106 0.000 0.624 79 A CB -0.600 18.494 19.000 0.156 0.000 0.822 79 A HN 0.443 nan 8.150 nan 0.000 0.444 80 L N -0.710 120.501 121.223 -0.020 0.000 2.093 80 L HA -0.097 4.245 4.340 0.002 0.000 0.208 80 L C 2.519 179.329 176.870 -0.100 0.000 1.085 80 L CA 1.644 56.436 54.840 -0.080 0.000 0.755 80 L CB -0.908 41.092 42.059 -0.098 0.000 0.904 80 L HN 0.482 nan 8.230 nan 0.000 0.435 81 G N 0.018 108.811 108.800 -0.011 0.000 2.418 81 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 81 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 81 G C 1.544 176.470 174.900 0.044 0.000 1.158 81 G CA 0.484 45.640 45.100 0.094 0.000 0.771 81 G HN 0.357 nan 8.290 nan 0.000 0.545 82 L N -0.251 120.964 121.223 -0.013 0.000 2.275 82 L HA -0.032 4.310 4.340 0.002 0.000 0.215 82 L C 2.528 179.317 176.870 -0.134 0.000 1.119 82 L CA 1.244 56.036 54.840 -0.079 0.000 0.790 82 L CB -0.465 41.489 42.059 -0.174 0.000 0.919 82 L HN 0.318 nan 8.230 nan 0.000 0.443 83 H N 0.563 119.488 119.070 -0.241 0.000 2.343 83 H HA -0.023 4.534 4.556 0.002 0.000 0.303 83 H C 2.142 177.268 175.328 -0.337 0.000 1.068 83 H CA 1.359 57.249 56.048 -0.263 0.000 1.359 83 H CB 0.092 29.703 29.762 -0.251 0.000 1.402 83 H HN 0.113 nan 8.280 nan 0.000 0.515 84 L N -0.928 119.961 121.223 -0.556 0.000 2.313 84 L HA -0.010 4.331 4.340 0.002 0.000 0.214 84 L C 0.874 177.149 176.870 -0.991 0.000 1.119 84 L CA 0.830 55.136 54.840 -0.890 0.000 0.809 84 L CB -0.018 41.288 42.059 -1.254 0.000 0.933 84 L HN 0.286 nan 8.230 nan 0.000 0.449 85 F N -0.835 118.907 119.950 -0.347 0.000 2.729 85 F HA 0.318 4.846 4.527 0.002 0.000 0.315 85 F C 1.591 177.124 175.800 -0.446 0.000 1.102 85 F CA -0.714 56.965 58.000 -0.534 0.000 1.204 85 F CB -0.049 38.485 39.000 -0.777 0.000 1.052 85 F HN -0.112 nan 8.300 nan 0.000 0.551 86 G N 3.184 111.874 108.800 -0.184 0.000 2.464 86 G HA2 0.217 4.178 3.960 0.002 0.000 0.231 86 G HA3 0.217 4.178 3.960 0.002 0.000 0.231 86 G C -2.190 172.639 174.900 -0.119 0.000 1.267 86 G CA -0.509 44.508 45.100 -0.138 0.000 0.863 86 G HN -0.024 nan 8.290 nan 0.000 0.559 87 P HA 0.425 nan 4.420 nan 0.000 0.286 87 P C -0.788 176.509 177.300 -0.005 0.000 1.261 87 P CA -0.484 62.591 63.100 -0.042 0.000 0.821 87 P CB 1.939 33.626 31.700 -0.023 0.000 1.013 88 V N 2.646 122.564 119.914 0.007 0.000 2.555 88 V HA 0.197 4.318 4.120 0.002 0.000 0.302 88 V C 0.834 176.955 176.094 0.046 0.000 1.038 88 V CA -0.199 62.133 62.300 0.054 0.000 0.887 88 V CB 1.772 33.634 31.823 0.065 0.000 0.991 88 V HN 0.565 nan 8.190 nan 0.000 0.434 89 D N 2.168 122.608 120.400 0.066 0.000 2.324 89 D HA 0.173 4.814 4.640 0.002 0.000 0.212 89 D C -0.015 176.298 176.300 0.021 0.000 0.984 89 D CA 0.686 54.713 54.000 0.044 0.000 0.885 89 D CB 1.364 42.202 40.800 0.064 0.000 0.996 89 D HN 0.288 nan 8.370 nan 0.000 0.505 90 L N 0.768 122.016 121.223 0.042 0.000 2.455 90 L HA 0.377 4.718 4.340 0.002 0.000 0.264 90 L C -1.648 175.248 176.870 0.044 0.000 0.968 90 L CA -0.767 54.084 54.840 0.019 0.000 0.827 90 L CB 2.493 44.584 42.059 0.053 0.000 1.317 90 L HN -0.352 nan 8.230 nan 0.000 0.407 91 V N 5.821 125.756 119.914 0.035 0.000 2.409 91 V HA 0.538 4.659 4.120 0.002 0.000 0.291 91 V C -0.327 175.816 176.094 0.081 0.000 1.020 91 V CA -0.435 61.899 62.300 0.057 0.000 0.848 91 V CB 1.496 33.358 31.823 0.066 0.000 0.990 91 V HN 0.624 nan 8.190 nan 0.000 0.430 92 L N 3.815 125.078 121.223 0.067 0.000 2.341 92 L HA 0.668 5.009 4.340 0.002 0.000 0.278 92 L C -0.058 176.847 176.870 0.059 0.000 1.005 92 L CA -0.226 54.682 54.840 0.114 0.000 0.818 92 L CB 2.075 44.145 42.059 0.019 0.000 1.259 92 L HN 0.643 nan 8.230 nan 0.000 0.418 93 S N 1.822 117.608 115.700 0.143 0.000 2.552 93 S HA 0.924 5.396 4.470 0.002 0.000 0.314 93 S C -0.165 174.503 174.600 0.113 0.000 1.099 93 S CA 0.291 58.532 58.200 0.068 0.000 1.070 93 S CB 1.379 64.607 63.200 0.047 0.000 0.998 93 S HN 1.018 nan 8.310 nan 0.000 0.474 94 G N 2.329 111.130 108.800 0.002 0.000 2.278 94 G HA2 0.051 4.012 3.960 0.002 0.000 0.265 94 G HA3 0.051 4.012 3.960 0.002 0.000 0.265 94 G C -1.369 173.456 174.900 -0.124 0.000 1.329 94 G CA -0.291 44.816 45.100 0.011 0.000 1.017 94 G HN 1.058 nan 8.290 nan 0.000 0.472 95 V N 1.633 121.471 119.914 -0.127 0.000 2.470 95 V HA 0.375 4.496 4.120 0.002 0.000 0.276 95 V C 0.854 176.999 176.094 0.084 0.000 1.040 95 V CA -0.125 62.210 62.300 0.058 0.000 1.008 95 V CB 0.887 32.786 31.823 0.127 0.000 0.990 95 V HN 0.766 nan 8.190 nan 0.000 0.477 96 N N 4.315 123.083 118.700 0.113 0.000 2.508 96 N HA 0.189 4.931 4.740 0.002 0.000 0.264 96 N C -0.478 175.115 175.510 0.138 0.000 1.216 96 N CA -0.163 52.943 53.050 0.094 0.000 0.943 96 N CB 0.550 39.076 38.487 0.065 0.000 1.113 96 N HN 0.615 nan 8.380 nan 0.000 0.447 97 L N 2.892 124.192 121.223 0.128 0.000 2.328 97 L HA 0.540 4.881 4.340 0.002 0.000 0.280 97 L C 0.699 177.621 176.870 0.087 0.000 1.111 97 L CA -0.529 54.392 54.840 0.135 0.000 0.909 97 L CB -0.287 41.856 42.059 0.141 0.000 1.277 97 L HN 0.771 nan 8.230 nan 0.000 0.433 98 G N 0.930 109.773 108.800 0.071 0.000 2.379 98 G HA2 0.012 3.973 3.960 0.002 0.000 0.609 98 G HA3 0.012 3.973 3.960 0.002 0.000 0.609 98 G C -0.539 174.383 174.900 0.036 0.000 1.484 98 G CA -0.440 44.689 45.100 0.048 0.000 0.921 98 G HN 0.524 nan 8.290 nan 0.000 0.658 99 S N -0.378 115.333 115.700 0.019 0.000 2.600 99 S HA 0.587 5.058 4.470 0.002 0.000 0.265 99 S C 0.332 174.926 174.600 -0.011 0.000 1.325 99 S CA 0.133 58.334 58.200 0.002 0.000 1.002 99 S CB 1.381 64.577 63.200 -0.007 0.000 0.921 99 S HN 0.842 nan 8.310 nan 0.000 0.554 100 N N 0.435 119.119 118.700 -0.027 0.000 2.716 100 N HA 0.389 5.130 4.740 0.002 0.000 0.245 100 N C -1.583 173.892 175.510 -0.058 0.000 1.495 100 N CA -0.114 52.908 53.050 -0.047 0.000 0.759 100 N CB 0.629 39.093 38.487 -0.038 0.000 1.261 100 N HN 0.487 nan 8.380 nan 0.000 0.515 101 L N -0.018 121.163 121.223 -0.069 0.000 2.333 101 L HA 0.729 5.070 4.340 0.002 0.000 0.269 101 L C 1.476 178.307 176.870 -0.065 0.000 1.010 101 L CA -0.626 54.185 54.840 -0.047 0.000 0.818 101 L CB 1.464 43.512 42.059 -0.018 0.000 1.306 101 L HN 0.447 nan 8.230 nan 0.000 0.430 102 G N 1.290 110.089 108.800 -0.001 0.000 2.672 102 G HA2 -0.459 3.503 3.960 0.002 0.000 0.324 102 G HA3 -0.459 3.503 3.960 0.002 0.000 0.324 102 G C 0.782 175.697 174.900 0.025 0.000 1.286 102 G CA 1.272 46.404 45.100 0.052 0.000 1.004 102 G HN 1.133 nan 8.290 nan 0.000 0.548 103 H N 0.497 119.612 119.070 0.075 0.000 2.518 103 H HA 0.197 4.754 4.556 0.002 0.000 0.289 103 H C 2.125 177.471 175.328 0.030 0.000 1.051 103 H CA 1.851 57.922 56.048 0.038 0.000 1.280 103 H CB -0.287 29.454 29.762 -0.035 0.000 1.380 103 H HN 0.699 nan 8.280 nan 0.000 0.566 104 E N 0.724 120.557 120.200 -0.613 0.000 2.204 104 E HA -0.054 4.297 4.350 0.002 0.000 0.194 104 E C 1.878 178.420 176.600 -0.097 0.000 0.989 104 E CA 0.974 57.163 56.400 -0.351 0.000 0.824 104 E CB -0.014 29.493 29.700 -0.321 0.000 0.756 104 E HN 0.609 nan 8.360 nan 0.000 0.477 105 I N 0.628 121.156 120.570 -0.069 0.000 2.264 105 I HA -0.270 3.901 4.170 0.002 0.000 0.248 105 I C 2.318 178.427 176.117 -0.013 0.000 1.111 105 I CA 0.851 62.127 61.300 -0.040 0.000 1.382 105 I CB -0.355 37.619 38.000 -0.043 0.000 1.060 105 I HN 0.372 nan 8.210 nan 0.000 0.418 106 W N 2.138 123.311 121.300 -0.211 0.000 2.317 106 W HA -0.229 4.432 4.660 0.002 0.000 0.318 106 W C 2.086 178.432 176.519 -0.288 0.000 1.227 106 W CA 1.757 58.917 57.345 -0.309 0.000 1.269 106 W CB -0.485 28.672 29.460 -0.505 0.000 1.155 106 W HN 0.305 nan 8.180 nan 0.000 0.484 107 H N -0.499 118.773 119.070 0.337 0.000 2.519 107 H HA 0.114 4.672 4.556 0.002 0.000 0.289 107 H C 0.507 175.906 175.328 0.119 0.000 1.040 107 H CA 0.369 56.573 56.048 0.260 0.000 1.165 107 H CB -0.294 29.598 29.762 0.217 0.000 1.462 107 H HN -0.176 nan 8.280 nan 0.000 0.555 108 S N 0.422 116.161 115.700 0.065 0.000 2.528 108 S HA 0.234 4.705 4.470 0.002 0.000 0.277 108 S C 1.608 175.999 174.600 -0.350 0.000 1.297 108 S CA -0.156 57.996 58.200 -0.080 0.000 1.052 108 S CB 1.108 64.267 63.200 -0.068 0.000 0.917 108 S HN 0.469 nan 8.310 nan 0.000 0.492 109 G N 3.391 111.851 108.800 -0.567 0.000 2.403 109 G HA2 -0.096 3.865 3.960 0.002 0.000 0.216 109 G HA3 -0.096 3.865 3.960 0.002 0.000 0.216 109 G C 1.275 175.993 174.900 -0.303 0.000 1.154 109 G CA 0.993 45.582 45.100 -0.851 0.000 0.784 109 G HN 0.726 nan 8.290 nan 0.000 0.538 110 T N 1.128 115.583 114.554 -0.164 0.000 2.708 110 T HA -0.124 4.227 4.350 0.002 0.000 0.266 110 T C 2.550 177.205 174.700 -0.075 0.000 1.037 110 T CA 1.341 63.396 62.100 -0.075 0.000 1.146 110 T CB -0.290 68.561 68.868 -0.028 0.000 0.865 110 T HN 0.056 nan 8.240 nan 0.000 0.435 111 V N 1.751 121.605 119.914 -0.100 0.000 2.407 111 V HA -0.140 3.981 4.120 0.002 0.000 0.248 111 V C 2.893 178.927 176.094 -0.101 0.000 1.055 111 V CA 1.538 63.782 62.300 -0.093 0.000 1.049 111 V CB -1.227 30.534 31.823 -0.103 0.000 0.662 111 V HN 0.530 nan 8.190 nan 0.000 0.455 112 A N 0.078 122.818 122.820 -0.133 0.000 1.933 112 A HA -0.119 4.202 4.320 0.002 0.000 0.218 112 A C 2.427 179.976 177.584 -0.059 0.000 1.175 112 A CA 2.035 54.013 52.037 -0.098 0.000 0.628 112 A CB -0.674 18.271 19.000 -0.092 0.000 0.814 112 A HN 0.567 nan 8.150 nan 0.000 0.444 113 A N -0.091 122.700 122.820 -0.048 0.000 1.877 113 A HA 0.163 4.484 4.320 0.002 0.000 0.216 113 A C 2.520 180.104 177.584 0.000 0.000 1.186 113 A CA 2.078 54.109 52.037 -0.010 0.000 0.620 113 A CB -1.042 17.957 19.000 -0.002 0.000 0.822 113 A HN 1.050 nan 8.150 nan 0.000 0.443 114 A N -0.242 122.574 122.820 -0.006 0.000 1.902 114 A HA -0.179 4.142 4.320 0.002 0.000 0.217 114 A C 2.148 179.732 177.584 0.000 0.000 1.181 114 A CA 2.038 54.081 52.037 0.009 0.000 0.623 114 A CB -0.481 18.520 19.000 0.002 0.000 0.818 114 A HN 0.558 nan 8.150 nan 0.000 0.443 115 K N -0.929 119.448 120.400 -0.038 0.000 2.057 115 K HA -0.256 4.066 4.320 0.002 0.000 0.207 115 K C 2.287 178.860 176.600 -0.044 0.000 1.049 115 K CA 1.805 58.066 56.287 -0.043 0.000 0.931 115 K CB -0.150 32.295 32.500 -0.092 0.000 0.714 115 K HN 0.407 nan 8.250 nan 0.000 0.440 116 Q N 0.167 119.916 119.800 -0.085 0.000 2.124 116 Q HA -0.090 4.251 4.340 0.002 0.000 0.202 116 Q C 1.828 177.725 176.000 -0.171 0.000 0.977 116 Q CA 2.151 57.837 55.803 -0.195 0.000 0.850 116 Q CB -0.712 27.949 28.738 -0.129 0.000 0.901 116 Q HN 0.460 nan 8.270 nan 0.000 0.429 117 G N -0.975 107.834 108.800 0.015 0.000 2.418 117 G HA2 -0.306 3.656 3.960 0.002 0.000 0.217 117 G HA3 -0.306 3.656 3.960 0.002 0.000 0.217 117 G C 1.271 176.220 174.900 0.082 0.000 1.158 117 G CA 0.864 46.030 45.100 0.110 0.000 0.771 117 G HN 0.475 nan 8.290 nan 0.000 0.545 118 Y N 0.487 120.739 120.300 -0.080 0.000 2.181 118 Y HA -0.033 4.518 4.550 0.002 0.000 0.288 118 Y C 2.546 178.388 175.900 -0.097 0.000 1.146 118 Y CA 0.866 58.911 58.100 -0.091 0.000 1.164 118 Y CB -0.232 38.168 38.460 -0.100 0.000 0.982 118 Y HN 0.088 nan 8.280 nan 0.000 0.515 119 L N -0.808 120.354 121.223 -0.101 0.000 2.187 119 L HA -0.222 4.120 4.340 0.002 0.000 0.213 119 L C 1.757 178.487 176.870 -0.234 0.000 1.100 119 L CA 1.671 56.369 54.840 -0.237 0.000 0.765 119 L CB -1.168 40.675 42.059 -0.360 0.000 0.904 119 L HN 0.242 nan 8.230 nan 0.000 0.437 120 F N -1.080 118.819 119.950 -0.084 0.000 2.773 120 F HA 0.231 4.759 4.527 0.002 0.000 0.304 120 F C 1.663 177.389 175.800 -0.123 0.000 1.129 120 F CA 0.223 58.172 58.000 -0.084 0.000 1.378 120 F CB 0.011 38.980 39.000 -0.051 0.000 1.095 120 F HN 0.238 nan 8.300 nan 0.000 0.565 121 G N 1.150 109.914 108.800 -0.060 0.000 2.136 121 G HA2 -0.269 3.692 3.960 0.002 0.000 0.242 121 G HA3 -0.269 3.692 3.960 0.002 0.000 0.242 121 G C -0.119 174.695 174.900 -0.142 0.000 0.989 121 G CA -0.121 44.885 45.100 -0.157 0.000 0.682 121 G HN 0.284 nan 8.290 nan 0.000 0.522 122 L N -0.211 120.949 121.223 -0.106 0.000 2.298 122 L HA 0.766 5.107 4.340 0.002 0.000 0.268 122 L C 0.760 177.564 176.870 -0.109 0.000 1.010 122 L CA -1.136 53.657 54.840 -0.078 0.000 0.812 122 L CB 1.674 43.728 42.059 -0.008 0.000 1.331 122 L HN 0.077 nan 8.230 nan 0.000 0.450 123 S N -0.026 115.547 115.700 -0.211 0.000 2.610 123 S HA 0.777 5.248 4.470 0.002 0.000 0.273 123 S C -0.318 174.047 174.600 -0.392 0.000 1.274 123 S CA -0.468 57.407 58.200 -0.542 0.000 1.023 123 S CB 1.542 64.106 63.200 -1.060 0.000 0.962 123 S HN 0.681 nan 8.310 nan 0.000 0.523 124 A N 0.871 123.449 122.820 -0.402 0.000 2.604 124 A HA 0.852 5.173 4.320 0.002 0.000 0.295 124 A C -1.372 176.280 177.584 0.113 0.000 1.067 124 A CA -0.502 51.499 52.037 -0.060 0.000 0.683 124 A CB 1.137 20.149 19.000 0.019 0.000 1.281 124 A HN 1.206 nan 8.150 nan 0.000 0.407 125 A N -0.038 122.902 122.820 0.200 0.000 2.549 125 A HA 0.947 5.268 4.320 0.002 0.000 0.297 125 A C -0.362 177.300 177.584 0.131 0.000 1.061 125 A CA 0.083 52.220 52.037 0.166 0.000 0.690 125 A CB 1.281 20.427 19.000 0.244 0.000 1.287 125 A HN 2.547 nan 8.150 nan 0.000 0.402 126 A N 0.822 123.608 122.820 -0.057 0.000 2.324 126 A HA 0.887 5.208 4.320 0.002 0.000 0.330 126 A C -1.298 176.171 177.584 -0.191 0.000 1.165 126 A CA -0.329 51.713 52.037 0.009 0.000 0.813 126 A CB 0.403 19.382 19.000 -0.035 0.000 1.197 126 A HN 0.832 nan 8.150 nan 0.000 0.484 127 F N 0.820 120.777 119.950 0.012 0.000 2.529 127 F HA 0.644 5.172 4.527 0.002 0.000 0.320 127 F C 0.440 176.258 175.800 0.029 0.000 1.118 127 F CA -0.141 57.877 58.000 0.029 0.000 0.915 127 F CB 2.634 41.656 39.000 0.036 0.000 1.161 127 F HN 0.472 nan 8.300 nan 0.000 0.445 128 S N 1.371 117.168 115.700 0.161 0.000 2.564 128 S HA 0.705 5.176 4.470 0.002 0.000 0.274 128 S C -1.574 173.093 174.600 0.112 0.000 1.124 128 S CA -0.845 57.426 58.200 0.118 0.000 0.869 128 S CB 2.443 65.672 63.200 0.048 0.000 1.105 128 S HN 0.500 nan 8.310 nan 0.000 0.472 129 V N 3.696 123.675 119.914 0.108 0.000 2.447 129 V HA 0.548 4.669 4.120 0.002 0.000 0.292 129 V C -2.704 173.408 176.094 0.030 0.000 1.021 129 V CA -2.409 59.931 62.300 0.067 0.000 0.850 129 V CB 1.728 33.598 31.823 0.078 0.000 1.005 129 V HN 0.674 nan 8.190 nan 0.000 0.426 130 P HA 0.139 nan 4.420 nan 0.000 0.267 130 P C 0.509 177.802 177.300 -0.012 0.000 1.205 130 P CA 0.207 63.304 63.100 -0.005 0.000 0.765 130 P CB 1.339 33.025 31.700 -0.023 0.000 0.828 131 L N 2.739 123.962 121.223 -0.000 0.000 2.185 131 L HA 0.064 4.405 4.340 0.002 0.000 0.198 131 L C 0.874 177.738 176.870 -0.010 0.000 1.079 131 L CA 0.468 55.305 54.840 -0.005 0.000 0.780 131 L CB -0.866 41.201 42.059 0.013 0.000 0.955 131 L HN 0.426 nan 8.230 nan 0.000 0.462 132 N N 0.052 118.752 118.700 -0.000 0.000 2.740 132 N HA -0.232 4.510 4.740 0.002 0.000 0.248 132 N C 0.789 176.296 175.510 -0.004 0.000 1.062 132 N CA 0.068 53.117 53.050 -0.002 0.000 0.704 132 N CB -1.117 37.362 38.487 -0.015 0.000 0.968 132 N HN 0.696 nan 8.380 nan 0.000 0.547 133 G N -1.014 107.787 108.800 0.002 0.000 2.254 133 G HA2 -0.289 3.672 3.960 0.002 0.000 0.225 133 G HA3 -0.289 3.672 3.960 0.002 0.000 0.225 133 G C -0.002 174.897 174.900 -0.002 0.000 1.003 133 G CA 0.544 45.645 45.100 0.001 0.000 0.622 133 G HN 0.486 nan 8.290 nan 0.000 0.507 134 E N -0.385 119.808 120.200 -0.011 0.000 2.302 134 E HA 0.626 4.977 4.350 0.002 0.000 0.255 134 E C 0.101 176.689 176.600 -0.019 0.000 1.099 134 E CA -0.276 56.114 56.400 -0.018 0.000 0.929 134 E CB 2.189 31.870 29.700 -0.031 0.000 1.203 134 E HN 0.766 nan 8.360 nan 0.000 0.459 135 V N -1.161 118.734 119.914 -0.032 0.000 2.680 135 V HA 0.546 4.667 4.120 0.002 0.000 0.309 135 V C -2.454 173.570 176.094 -0.116 0.000 1.052 135 V CA -2.134 60.141 62.300 -0.042 0.000 0.908 135 V CB 1.232 33.049 31.823 -0.011 0.000 1.001 135 V HN 0.547 nan 8.190 nan 0.000 0.431 136 P HA 0.277 nan 4.420 nan 0.000 0.275 136 P C -1.229 175.752 177.300 -0.532 0.000 1.228 136 P CA 0.249 63.076 63.100 -0.456 0.000 0.786 136 P CB 1.185 32.430 31.700 -0.757 0.000 0.927 137 D N 1.833 121.987 120.400 -0.410 0.000 2.473 137 D HA 0.166 4.807 4.640 0.002 0.000 0.226 137 D C 0.235 176.399 176.300 -0.226 0.000 1.089 137 D CA -0.661 53.204 54.000 -0.225 0.000 0.883 137 D CB -0.199 40.549 40.800 -0.088 0.000 1.029 137 D HN 0.043 nan 8.370 nan 0.000 0.517 138 F N 2.275 122.266 119.950 0.069 0.000 2.502 138 F HA 0.081 4.609 4.527 0.002 0.000 0.298 138 F C 2.361 178.206 175.800 0.075 0.000 1.111 138 F CA 0.665 58.711 58.000 0.077 0.000 1.445 138 F CB -0.388 38.660 39.000 0.080 0.000 1.081 138 F HN 0.514 nan 8.300 nan 0.000 0.558 139 A N 0.166 123.099 122.820 0.189 0.000 1.872 139 A HA 0.040 4.361 4.320 0.002 0.000 0.214 139 A C 2.602 180.250 177.584 0.106 0.000 1.187 139 A CA 1.539 53.656 52.037 0.133 0.000 0.614 139 A CB -1.437 17.617 19.000 0.090 0.000 0.826 139 A HN 0.360 nan 8.150 nan 0.000 0.442 140 G N -0.415 108.435 108.800 0.082 0.000 2.422 140 G HA2 -0.081 3.880 3.960 0.002 0.000 0.218 140 G HA3 -0.081 3.880 3.960 0.002 0.000 0.218 140 G C 1.442 176.422 174.900 0.134 0.000 1.140 140 G CA 0.870 46.020 45.100 0.083 0.000 0.775 140 G HN 0.413 nan 8.290 nan 0.000 0.545 141 L N -0.236 121.079 121.223 0.153 0.000 2.478 141 L HA 0.139 4.480 4.340 0.002 0.000 0.223 141 L C 2.767 179.788 176.870 0.252 0.000 1.140 141 L CA 0.130 55.110 54.840 0.233 0.000 0.842 141 L CB -0.210 41.977 42.059 0.215 0.000 0.953 141 L HN 0.199 nan 8.230 nan 0.000 0.452 142 R N 0.919 121.534 120.500 0.192 0.000 2.096 142 R HA -0.194 4.147 4.340 0.002 0.000 0.240 142 R C -0.446 175.919 176.300 0.108 0.000 1.139 142 R CA 1.951 58.142 56.100 0.152 0.000 0.952 142 R CB -1.046 29.323 30.300 0.115 0.000 0.854 142 R HN 0.207 nan 8.270 nan 0.000 0.436 143 P HA -0.172 nan 4.420 nan 0.000 0.215 143 P C 0.380 177.615 177.300 -0.109 0.000 1.153 143 P CA 1.457 64.500 63.100 -0.095 0.000 0.853 143 P CB -0.216 31.356 31.700 -0.214 0.000 0.788 144 W N -0.870 120.475 121.300 0.075 0.000 2.402 144 W HA -0.039 4.622 4.660 0.002 0.000 0.286 144 W C 2.200 178.785 176.519 0.110 0.000 1.221 144 W CA 0.281 57.678 57.345 0.086 0.000 1.257 144 W CB -0.672 28.847 29.460 0.097 0.000 1.120 144 W HN -0.131 nan 8.180 nan 0.000 0.551 145 L N -0.328 121.104 121.223 0.348 0.000 2.046 145 L HA -0.248 4.093 4.340 0.002 0.000 0.208 145 L C 2.270 179.261 176.870 0.202 0.000 1.077 145 L CA 1.154 56.152 54.840 0.262 0.000 0.747 145 L CB -0.939 41.219 42.059 0.165 0.000 0.896 145 L HN 0.052 nan 8.230 nan 0.000 0.432 146 L N -0.929 120.403 121.223 0.182 0.000 2.017 146 L HA -0.205 4.136 4.340 0.002 0.000 0.208 146 L C 2.880 179.862 176.870 0.186 0.000 1.073 146 L CA 0.902 55.883 54.840 0.234 0.000 0.745 146 L CB -0.627 41.529 42.059 0.161 0.000 0.894 146 L HN 0.262 nan 8.230 nan 0.000 0.432 147 R N 0.175 120.725 120.500 0.083 0.000 2.091 147 R HA -0.135 4.207 4.340 0.002 0.000 0.238 147 R C 2.170 178.440 176.300 -0.050 0.000 1.136 147 R CA 2.111 58.209 56.100 -0.004 0.000 0.959 147 R CB -0.870 29.378 30.300 -0.086 0.000 0.856 147 R HN 0.301 nan 8.270 nan 0.000 0.437 148 T N 1.843 116.437 114.554 0.067 0.000 2.674 148 T HA -0.086 4.265 4.350 0.002 0.000 0.265 148 T C 2.006 176.683 174.700 -0.039 0.000 1.039 148 T CA 1.396 63.499 62.100 0.004 0.000 1.150 148 T CB -0.200 68.853 68.868 0.308 0.000 0.864 148 T HN 0.167 nan 8.240 nan 0.000 0.427 149 L N 0.678 121.898 121.223 -0.005 0.000 2.042 149 L HA -0.143 4.198 4.340 0.002 0.000 0.210 149 L C 2.788 179.409 176.870 -0.414 0.000 1.076 149 L CA 1.569 56.264 54.840 -0.241 0.000 0.749 149 L CB -0.510 41.220 42.059 -0.549 0.000 0.893 149 L HN 0.361 nan 8.230 nan 0.000 0.432 150 E N -0.406 119.636 120.200 -0.263 0.000 2.085 150 E HA -0.231 4.120 4.350 0.002 0.000 0.194 150 E C 1.968 178.500 176.600 -0.113 0.000 0.994 150 E CA 1.909 58.265 56.400 -0.073 0.000 0.801 150 E CB 0.086 29.862 29.700 0.127 0.000 0.743 150 E HN 0.396 nan 8.360 nan 0.000 0.453 151 T N 1.061 115.494 114.554 -0.202 0.000 2.821 151 T HA -0.077 4.275 4.350 0.002 0.000 0.267 151 T C 1.827 176.454 174.700 -0.122 0.000 1.046 151 T CA 0.915 62.878 62.100 -0.228 0.000 1.139 151 T CB -0.101 68.406 68.868 -0.602 0.000 0.871 151 T HN 0.154 nan 8.240 nan 0.000 0.454 152 L N 0.521 121.641 121.223 -0.172 0.000 2.093 152 L HA 0.027 4.368 4.340 0.002 0.000 0.208 152 L C 2.144 178.809 176.870 -0.342 0.000 1.085 152 L CA 1.022 55.694 54.840 -0.279 0.000 0.755 152 L CB -0.553 41.348 42.059 -0.264 0.000 0.904 152 L HN 0.253 nan 8.230 nan 0.000 0.435 153 L N -0.498 120.638 121.223 -0.146 0.000 2.622 153 L HA -0.088 4.253 4.340 0.002 0.000 0.233 153 L C 2.242 179.131 176.870 0.031 0.000 1.156 153 L CA 0.517 55.355 54.840 -0.002 0.000 0.866 153 L CB -0.338 41.715 42.059 -0.010 0.000 0.980 153 L HN 0.212 nan 8.230 nan 0.000 0.448 154 R N -0.880 119.615 120.500 -0.009 0.000 2.290 154 R HA 0.200 4.541 4.340 0.002 0.000 0.197 154 R C 0.569 176.883 176.300 0.023 0.000 0.913 154 R CA -0.183 55.934 56.100 0.028 0.000 1.040 154 R CB 0.280 30.601 30.300 0.035 0.000 0.992 154 R HN 0.222 nan 8.270 nan 0.000 0.500 155 L N 1.704 122.907 121.223 -0.034 0.000 2.482 155 L HA 0.009 4.350 4.340 0.002 0.000 0.273 155 L C 0.418 177.340 176.870 0.087 0.000 1.228 155 L CA 0.280 55.095 54.840 -0.042 0.000 0.827 155 L CB 0.337 42.254 42.059 -0.238 0.000 1.099 155 L HN 0.086 nan 8.230 nan 0.000 0.494 156 E N 1.619 121.871 120.200 0.087 0.000 2.338 156 E HA 0.208 4.559 4.350 0.002 0.000 0.272 156 E C -0.711 176.020 176.600 0.219 0.000 1.029 156 E CA -0.372 56.099 56.400 0.119 0.000 0.872 156 E CB 0.825 30.565 29.700 0.067 0.000 1.015 156 E HN 0.380 nan 8.360 nan 0.000 0.417 157 R N 2.977 123.596 120.500 0.199 0.000 2.457 157 R HA 0.346 4.687 4.340 0.002 0.000 0.284 157 R C -1.862 174.499 176.300 0.102 0.000 1.024 157 R CA -1.529 54.683 56.100 0.186 0.000 1.025 157 R CB 0.324 30.703 30.300 0.131 0.000 1.063 157 R HN 0.449 nan 8.270 nan 0.000 0.493 158 P HA 0.281 nan 4.420 nan 0.000 0.282 158 P C -1.210 176.255 177.300 0.275 0.000 1.259 158 P CA -0.434 62.706 63.100 0.066 0.000 0.826 158 P CB 0.731 32.397 31.700 -0.056 0.000 1.064 159 F N -0.231 119.874 119.950 0.258 0.000 2.611 159 F HA 0.737 5.265 4.527 0.002 0.000 0.324 159 F C -1.403 174.393 175.800 -0.007 0.000 1.061 159 F CA -1.518 56.556 58.000 0.123 0.000 0.954 159 F CB 1.382 40.414 39.000 0.053 0.000 1.301 159 F HN 0.126 nan 8.300 nan 0.000 0.482 160 L N 2.937 124.159 121.223 -0.002 0.000 2.504 160 L HA 0.721 5.062 4.340 0.002 0.000 0.265 160 L C -1.769 175.093 176.870 -0.013 0.000 0.975 160 L CA -0.490 54.236 54.840 -0.191 0.000 0.864 160 L CB 1.540 43.144 42.059 -0.758 0.000 1.212 160 L HN 0.638 nan 8.230 nan 0.000 0.416 161 V N 3.781 123.769 119.914 0.123 0.000 2.656 161 V HA 0.543 4.664 4.120 0.002 0.000 0.307 161 V C -0.504 175.564 176.094 -0.043 0.000 1.051 161 V CA -0.756 61.585 62.300 0.068 0.000 0.893 161 V CB 2.116 34.029 31.823 0.150 0.000 0.999 161 V HN 0.747 nan 8.190 nan 0.000 0.426 162 N N 3.019 121.676 118.700 -0.071 0.000 2.437 162 N HA 0.529 5.270 4.740 0.002 0.000 0.259 162 N C -1.072 174.338 175.510 -0.167 0.000 0.983 162 N CA -0.162 52.813 53.050 -0.124 0.000 0.937 162 N CB 1.508 39.941 38.487 -0.090 0.000 1.122 162 N HN 0.433 nan 8.380 nan 0.000 0.499 163 V N 3.500 123.239 119.914 -0.290 0.000 2.459 163 V HA 0.463 4.585 4.120 0.002 0.000 0.295 163 V C -0.416 175.581 176.094 -0.162 0.000 1.029 163 V CA -0.869 61.255 62.300 -0.292 0.000 0.874 163 V CB 1.356 32.837 31.823 -0.571 0.000 0.985 163 V HN 0.666 nan 8.190 nan 0.000 0.438 164 N N 3.903 122.539 118.700 -0.106 0.000 2.399 164 N HA 0.699 5.440 4.740 0.002 0.000 0.280 164 N C -1.396 174.081 175.510 -0.054 0.000 1.008 164 N CA -0.425 52.592 53.050 -0.055 0.000 0.894 164 N CB 1.796 40.246 38.487 -0.062 0.000 1.273 164 N HN 0.511 nan 8.380 nan 0.000 0.486 165 L N 3.904 125.125 121.223 -0.002 0.000 2.305 165 L HA 0.577 4.918 4.340 0.002 0.000 0.284 165 L C -2.043 174.796 176.870 -0.052 0.000 1.013 165 L CA -1.709 53.118 54.840 -0.022 0.000 0.819 165 L CB 1.235 43.340 42.059 0.077 0.000 1.227 165 L HN 0.378 nan 8.230 nan 0.000 0.417 166 P HA 0.126 nan 4.420 nan 0.000 0.272 166 P C 0.967 178.214 177.300 -0.090 0.000 1.240 166 P CA -0.393 62.638 63.100 -0.115 0.000 0.791 166 P CB 1.062 32.662 31.700 -0.168 0.000 0.978 167 L N 0.113 121.288 121.223 -0.080 0.000 2.043 167 L HA -0.134 4.208 4.340 0.002 0.000 0.212 167 L C 1.392 178.237 176.870 -0.041 0.000 1.075 167 L CA 1.809 56.606 54.840 -0.071 0.000 0.752 167 L CB -0.516 41.499 42.059 -0.074 0.000 0.891 167 L HN 0.374 nan 8.230 nan 0.000 0.432 168 R N -0.469 120.004 120.500 -0.045 0.000 2.513 168 R HA 0.299 4.641 4.340 0.002 0.000 0.283 168 R C -2.456 173.818 176.300 -0.044 0.000 1.535 168 R CA -1.642 54.458 56.100 0.001 0.000 1.315 168 R CB 1.108 31.412 30.300 0.008 0.000 1.163 168 R HN -0.058 nan 8.270 nan 0.000 0.573 169 P HA 0.027 nan 4.420 nan 0.000 0.271 169 P C -0.363 176.834 177.300 -0.172 0.000 1.216 169 P CA -0.223 62.627 63.100 -0.416 0.000 0.776 169 P CB 0.716 31.728 31.700 -1.148 0.000 0.881 170 K N 1.310 121.656 120.400 -0.090 0.000 2.676 170 K HA 0.600 4.922 4.320 0.002 0.000 0.205 170 K C 0.103 176.796 176.600 0.156 0.000 1.084 170 K CA -0.668 55.721 56.287 0.169 0.000 1.057 170 K CB 0.253 32.860 32.500 0.178 0.000 0.791 170 K HN 0.576 nan 8.250 nan 0.000 0.484 171 G N 0.965 109.651 108.800 -0.189 0.000 2.339 171 G HA2 0.256 4.217 3.960 0.002 0.000 0.302 171 G HA3 0.256 4.217 3.960 0.002 0.000 0.302 171 G C -2.380 172.259 174.900 -0.436 0.000 1.425 171 G CA -1.041 43.907 45.100 -0.253 0.000 0.899 171 G HN 0.139 nan 8.290 nan 0.000 0.619 172 F N 0.178 119.914 119.950 -0.356 0.000 2.540 172 F HA 0.900 5.428 4.527 0.002 0.000 0.317 172 F C -1.247 174.371 175.800 -0.304 0.000 1.104 172 F CA -1.174 56.645 58.000 -0.302 0.000 0.913 172 F CB 2.022 40.941 39.000 -0.135 0.000 1.170 172 F HN 0.571 nan 8.300 nan 0.000 0.450 173 L N 5.400 125.989 121.223 -1.057 0.000 2.472 173 L HA 0.449 4.790 4.340 0.002 0.000 0.260 173 L C -1.811 174.557 176.870 -0.838 0.000 0.963 173 L CA -0.635 53.806 54.840 -0.664 0.000 0.829 173 L CB 1.786 43.716 42.059 -0.216 0.000 1.348 173 L HN 0.694 nan 8.230 nan 0.000 0.408 174 W N 2.738 123.855 121.300 -0.306 0.000 2.261 174 W HA 0.592 5.253 4.660 0.002 0.000 0.323 174 W C 0.422 176.866 176.519 -0.125 0.000 1.243 174 W CA 0.082 57.306 57.345 -0.201 0.000 1.210 174 W CB 1.549 30.976 29.460 -0.056 0.000 1.149 174 W HN 0.615 nan 8.180 nan 0.000 0.562 175 T N -0.190 114.453 114.554 0.148 0.000 2.865 175 T HA 0.728 5.079 4.350 0.002 0.000 0.294 175 T C -0.614 174.129 174.700 0.070 0.000 1.119 175 T CA -1.435 60.719 62.100 0.091 0.000 1.007 175 T CB 1.930 70.833 68.868 0.058 0.000 1.225 175 T HN 0.573 nan 8.240 nan 0.000 0.515 176 R N 0.380 120.906 120.500 0.044 0.000 2.828 176 R HA 0.579 4.920 4.340 0.002 0.000 0.264 176 R C -0.298 176.019 176.300 0.027 0.000 1.022 176 R CA -1.041 55.073 56.100 0.023 0.000 1.021 176 R CB 1.240 31.543 30.300 0.005 0.000 1.163 176 R HN 0.779 nan 8.270 nan 0.000 0.494 177 Q N 1.699 121.511 119.800 0.021 0.000 2.332 177 Q HA 0.048 4.390 4.340 0.002 0.000 0.263 177 Q C -0.629 175.400 176.000 0.047 0.000 0.979 177 Q CA -0.023 55.799 55.803 0.031 0.000 0.885 177 Q CB 1.134 29.889 28.738 0.028 0.000 1.218 177 Q HN 0.659 nan 8.270 nan 0.000 0.405 178 S N 2.777 118.515 115.700 0.065 0.000 2.549 178 S HA 0.184 4.656 4.470 0.002 0.000 0.279 178 S C -0.613 174.049 174.600 0.102 0.000 1.321 178 S CA -0.538 57.709 58.200 0.079 0.000 1.054 178 S CB 0.941 64.200 63.200 0.098 0.000 0.899 178 S HN 0.528 nan 8.310 nan 0.000 0.497 179 V N 7.370 127.338 119.914 0.090 0.000 2.467 179 V HA 0.472 4.593 4.120 0.002 0.000 0.260 179 V C -0.408 175.744 176.094 0.098 0.000 0.963 179 V CA -0.591 61.775 62.300 0.109 0.000 0.856 179 V CB 0.130 32.003 31.823 0.083 0.000 1.087 179 V HN 0.951 nan 8.190 nan 0.000 0.467 180 R N 3.185 123.762 120.500 0.128 0.000 2.500 180 R HA 0.793 5.135 4.340 0.002 0.000 0.277 180 R C 0.337 176.700 176.300 0.104 0.000 1.026 180 R CA 0.118 56.254 56.100 0.060 0.000 1.058 180 R CB 1.809 32.086 30.300 -0.039 0.000 1.078 180 R HN 0.699 nan 8.270 nan 0.000 0.509 181 A N 2.303 125.140 122.820 0.028 0.000 2.351 181 A HA 0.349 4.670 4.320 0.002 0.000 0.257 181 A C -1.016 176.568 177.584 0.001 0.000 1.087 181 A CA -0.039 52.035 52.037 0.062 0.000 0.798 181 A CB 0.307 19.316 19.000 0.014 0.000 1.033 181 A HN 0.662 nan 8.150 nan 0.000 0.488 182 Y N -0.588 119.675 120.300 -0.061 0.000 2.587 182 Y HA 0.497 5.048 4.550 0.002 0.000 0.337 182 Y C 0.434 176.306 175.900 -0.046 0.000 1.065 182 Y CA -0.468 57.594 58.100 -0.064 0.000 1.126 182 Y CB 1.826 40.220 38.460 -0.110 0.000 1.279 182 Y HN 0.794 nan 8.280 nan 0.000 0.489 183 E N 0.547 120.809 120.200 0.103 0.000 2.210 183 E HA 0.555 4.906 4.350 0.002 0.000 0.266 183 E C -0.788 175.865 176.600 0.089 0.000 0.883 183 E CA -1.070 55.367 56.400 0.062 0.000 0.761 183 E CB 1.617 31.330 29.700 0.021 0.000 1.156 183 E HN 0.775 nan 8.360 nan 0.000 0.412 184 G N 2.475 111.313 108.800 0.064 0.000 2.351 184 G HA2 0.399 4.360 3.960 0.002 0.000 0.287 184 G HA3 0.399 4.360 3.960 0.002 0.000 0.287 184 G C -0.620 174.338 174.900 0.096 0.000 1.159 184 G CA -0.460 44.681 45.100 0.069 0.000 0.929 184 G HN 0.364 nan 8.290 nan 0.000 0.435 185 V N 3.545 123.540 119.914 0.136 0.000 2.409 185 V HA 0.434 4.555 4.120 0.002 0.000 0.291 185 V C -0.297 175.934 176.094 0.229 0.000 1.020 185 V CA -0.572 61.819 62.300 0.150 0.000 0.848 185 V CB 1.652 33.552 31.823 0.127 0.000 0.990 185 V HN 0.515 nan 8.190 nan 0.000 0.430 186 V N 6.792 126.839 119.914 0.222 0.000 2.525 186 V HA 0.567 4.689 4.120 0.002 0.000 0.299 186 V C -0.666 175.570 176.094 0.236 0.000 1.034 186 V CA -0.425 62.044 62.300 0.281 0.000 0.863 186 V CB 1.957 33.961 31.823 0.301 0.000 0.999 186 V HN 0.720 nan 8.190 nan 0.000 0.423 187 I N 7.079 127.804 120.570 0.259 0.000 2.439 187 I HA 0.481 4.652 4.170 0.002 0.000 0.285 187 I C -2.522 173.777 176.117 0.304 0.000 1.021 187 I CA -1.806 59.643 61.300 0.248 0.000 1.091 187 I CB 2.344 40.462 38.000 0.195 0.000 1.242 187 I HN 0.440 nan 8.210 nan 0.000 0.439 188 P HA 0.422 nan 4.420 nan 0.000 0.272 188 P C -0.041 177.320 177.300 0.102 0.000 1.223 188 P CA -0.255 62.876 63.100 0.052 0.000 0.784 188 P CB 1.008 32.722 31.700 0.024 0.000 0.923 189 G N 0.313 109.107 108.800 -0.009 0.000 2.706 189 G HA2 0.656 4.617 3.960 0.002 0.000 0.307 189 G HA3 0.656 4.617 3.960 0.002 0.000 0.307 189 G C -1.865 172.682 174.900 -0.589 0.000 1.307 189 G CA -0.780 44.353 45.100 0.056 0.000 0.790 189 G HN 0.546 nan 8.290 nan 0.000 0.503 190 E N -0.071 119.617 120.200 -0.854 0.000 2.343 190 E HA 0.457 4.808 4.350 0.002 0.000 0.278 190 E C -1.462 174.515 176.600 -1.038 0.000 0.910 190 E CA -0.970 54.770 56.400 -1.099 0.000 0.757 190 E CB 2.359 31.770 29.700 -0.481 0.000 1.218 190 E HN 0.531 nan 8.360 nan 0.000 0.435 191 D N 1.703 121.587 120.400 -0.860 0.000 2.414 191 D HA 0.085 4.727 4.640 0.002 0.000 0.251 191 D C -1.154 175.064 176.300 -0.137 0.000 1.252 191 D CA -1.774 52.077 54.000 -0.249 0.000 0.999 191 D CB 0.047 40.799 40.800 -0.080 0.000 1.093 191 D HN 0.239 nan 8.370 nan 0.000 0.515 192 P HA -0.127 nan 4.420 nan 0.000 0.219 192 P C 1.132 178.404 177.300 -0.047 0.000 1.146 192 P CA 0.945 64.028 63.100 -0.028 0.000 0.808 192 P CB 0.063 31.764 31.700 0.003 0.000 0.779 193 M N -1.305 118.259 119.600 -0.060 0.000 2.568 193 M HA 0.205 4.686 4.480 0.002 0.000 0.226 193 M C 1.394 177.644 176.300 -0.084 0.000 1.148 193 M CA 0.560 55.825 55.300 -0.058 0.000 1.007 193 M CB -1.384 31.188 32.600 -0.047 0.000 1.651 193 M HN 0.144 nan 8.290 nan 0.000 0.488 194 G N 1.141 109.870 108.800 -0.118 0.000 2.184 194 G HA2 -0.303 3.658 3.960 0.002 0.000 0.264 194 G HA3 -0.303 3.658 3.960 0.002 0.000 0.264 194 G C 0.391 175.180 174.900 -0.185 0.000 0.975 194 G CA 0.288 45.303 45.100 -0.142 0.000 0.642 194 G HN 0.397 nan 8.290 nan 0.000 0.536 195 R N 1.617 122.004 120.500 -0.189 0.000 2.643 195 R HA 0.448 4.789 4.340 0.002 0.000 0.270 195 R C -1.805 174.286 176.300 -0.350 0.000 1.061 195 R CA -0.736 55.247 56.100 -0.195 0.000 1.107 195 R CB 0.608 30.830 30.300 -0.129 0.000 0.999 195 R HN 0.239 nan 8.270 nan 0.000 0.460 196 P HA 0.215 nan 4.420 nan 0.000 0.284 196 P C -1.201 175.818 177.300 -0.469 0.000 1.258 196 P CA -0.195 62.613 63.100 -0.486 0.000 0.824 196 P CB 0.815 32.305 31.700 -0.349 0.000 1.038 197 F N -0.414 119.194 119.950 -0.570 0.000 2.715 197 F HA 0.722 5.250 4.527 0.002 0.000 0.318 197 F C -1.508 173.719 175.800 -0.955 0.000 1.141 197 F CA -1.497 56.147 58.000 -0.595 0.000 0.950 197 F CB 1.379 40.124 39.000 -0.424 0.000 1.374 197 F HN 0.134 nan 8.300 nan 0.000 0.477 198 Y N -0.224 119.995 120.300 -0.136 0.000 2.442 198 Y HA 0.381 4.933 4.550 0.002 0.000 0.344 198 Y C -1.497 173.962 175.900 -0.736 0.000 0.976 198 Y CA -1.202 56.699 58.100 -0.332 0.000 1.040 198 Y CB 1.727 39.980 38.460 -0.345 0.000 1.228 198 Y HN 0.572 nan 8.280 nan 0.000 0.451 199 W N 3.246 124.390 121.300 -0.260 0.000 2.351 199 W HA 0.544 5.205 4.660 0.002 0.000 0.311 199 W C -1.227 175.121 176.519 -0.286 0.000 1.168 199 W CA -0.419 56.748 57.345 -0.296 0.000 1.200 199 W CB 0.640 30.029 29.460 -0.119 0.000 1.221 199 W HN 0.241 nan 8.180 nan 0.000 0.519 200 F N 2.619 122.739 119.950 0.283 0.000 2.427 200 F HA 0.556 5.084 4.527 0.002 0.000 0.346 200 F C 0.518 176.418 175.800 0.167 0.000 1.120 200 F CA -1.727 56.379 58.000 0.177 0.000 1.033 200 F CB 1.485 40.544 39.000 0.099 0.000 1.126 200 F HN 0.412 nan 8.300 nan 0.000 0.462 201 A N 4.807 127.823 122.820 0.327 0.000 3.355 201 A HA 0.446 4.768 4.320 0.002 0.000 0.290 201 A C -2.719 174.975 177.584 0.183 0.000 0.973 201 A CA -1.254 50.911 52.037 0.213 0.000 0.933 201 A CB -0.367 18.721 19.000 0.147 0.000 1.138 201 A HN 0.378 nan 8.150 nan 0.000 0.490 202 P HA 0.231 nan 4.420 nan 0.000 0.268 202 P C -0.466 176.997 177.300 0.272 0.000 1.205 202 P CA 0.261 63.475 63.100 0.190 0.000 0.771 202 P CB 0.701 32.461 31.700 0.100 0.000 0.858 203 R N 3.468 124.106 120.500 0.229 0.000 2.686 203 R HA 0.623 4.964 4.340 0.002 0.000 0.286 203 R C -2.787 173.358 176.300 -0.258 0.000 0.969 203 R CA -2.451 53.696 56.100 0.078 0.000 0.898 203 R CB 1.698 32.011 30.300 0.021 0.000 1.183 203 R HN 0.218 nan 8.270 nan 0.000 0.456 204 P HA 0.002 nan 4.420 nan 0.000 0.268 204 P C 0.133 177.195 177.300 -0.397 0.000 1.205 204 P CA -0.384 62.158 63.100 -0.930 0.000 0.771 204 P CB 0.859 32.162 31.700 -0.661 0.000 0.858 205 L N 1.222 122.255 121.223 -0.317 0.000 2.131 205 L HA 0.004 4.345 4.340 0.002 0.000 0.206 205 L C 1.401 178.205 176.870 -0.111 0.000 1.087 205 L CA 1.960 56.706 54.840 -0.156 0.000 0.767 205 L CB -0.562 41.434 42.059 -0.106 0.000 0.917 205 L HN 0.393 nan 8.230 nan 0.000 0.441 206 K N -1.165 119.167 120.400 -0.113 0.000 2.263 206 K HA 0.401 4.722 4.320 0.002 0.000 0.249 206 K C -0.563 176.001 176.600 -0.059 0.000 1.076 206 K CA -0.963 55.283 56.287 -0.068 0.000 0.884 206 K CB 0.577 33.048 32.500 -0.047 0.000 1.394 206 K HN -0.349 nan 8.250 nan 0.000 0.476 207 E N 0.641 120.826 120.200 -0.026 0.000 2.374 207 E HA 0.378 4.729 4.350 0.002 0.000 0.260 207 E C -0.681 175.931 176.600 0.021 0.000 1.101 207 E CA -0.106 56.296 56.400 0.002 0.000 0.907 207 E CB 0.797 30.512 29.700 0.025 0.000 1.014 207 E HN 0.586 nan 8.360 nan 0.000 0.427 208 A N 2.886 125.742 122.820 0.061 0.000 2.477 208 A HA 0.081 4.402 4.320 0.002 0.000 0.246 208 A C -0.142 177.493 177.584 0.086 0.000 1.078 208 A CA -0.083 52.007 52.037 0.088 0.000 0.770 208 A CB -0.004 19.082 19.000 0.143 0.000 1.011 208 A HN 0.615 nan 8.150 nan 0.000 0.494 209 E N 1.661 121.867 120.200 0.011 0.000 2.373 209 E HA 0.103 4.454 4.350 0.002 0.000 0.267 209 E C -0.341 176.091 176.600 -0.281 0.000 1.032 209 E CA -0.094 56.247 56.400 -0.099 0.000 0.889 209 E CB 0.590 30.235 29.700 -0.091 0.000 0.984 209 E HN 0.695 nan 8.360 nan 0.000 0.425 210 E N 0.481 120.318 120.200 -0.606 0.000 2.414 210 E HA 0.093 4.444 4.350 0.002 0.000 0.263 210 E C 0.840 176.868 176.600 -0.953 0.000 1.000 210 E CA 0.568 56.087 56.400 -1.468 0.000 0.914 210 E CB 0.445 29.454 29.700 -1.152 0.000 0.948 210 E HN 0.852 nan 8.360 nan 0.000 0.444 211 G N 2.616 110.772 108.800 -1.074 0.000 2.234 211 G HA2 -0.309 3.652 3.960 0.002 0.000 0.235 211 G HA3 -0.309 3.652 3.960 0.002 0.000 0.235 211 G C 0.545 175.439 174.900 -0.010 0.000 0.997 211 G CA 0.323 45.228 45.100 -0.324 0.000 0.623 211 G HN 0.701 nan 8.290 nan 0.000 0.514 212 T N -0.456 114.120 114.554 0.036 0.000 2.849 212 T HA 0.486 4.838 4.350 0.002 0.000 0.284 212 T C 1.478 176.287 174.700 0.182 0.000 1.004 212 T CA 0.671 62.832 62.100 0.102 0.000 1.021 212 T CB 1.399 70.317 68.868 0.082 0.000 1.013 212 T HN 0.305 nan 8.240 nan 0.000 0.527 213 D N 0.804 121.265 120.400 0.102 0.000 2.123 213 D HA -0.187 4.454 4.640 0.002 0.000 0.196 213 D C 1.932 178.270 176.300 0.064 0.000 0.992 213 D CA 1.071 55.108 54.000 0.063 0.000 0.833 213 D CB -0.282 40.528 40.800 0.016 0.000 0.954 213 D HN 0.442 nan 8.370 nan 0.000 0.455 214 R N -0.418 120.132 120.500 0.083 0.000 2.083 214 R HA -0.138 4.203 4.340 0.002 0.000 0.237 214 R C 2.257 178.599 176.300 0.069 0.000 1.137 214 R CA 1.428 57.567 56.100 0.065 0.000 0.951 214 R CB -1.104 29.249 30.300 0.088 0.000 0.851 214 R HN 0.427 nan 8.270 nan 0.000 0.434 215 W N 1.389 122.658 121.300 -0.052 0.000 2.335 215 W HA -0.245 4.416 4.660 0.002 0.000 0.311 215 W C 2.257 178.709 176.519 -0.113 0.000 1.213 215 W CA 2.286 59.589 57.345 -0.070 0.000 1.274 215 W CB -0.385 29.049 29.460 -0.043 0.000 1.148 215 W HN 0.151 nan 8.180 nan 0.000 0.498 216 A N 0.372 123.210 122.820 0.031 0.000 1.883 216 A HA -0.223 4.098 4.320 0.002 0.000 0.217 216 A C 2.122 179.441 177.584 -0.442 0.000 1.186 216 A CA 3.125 55.002 52.037 -0.266 0.000 0.624 216 A CB -1.651 17.408 19.000 0.098 0.000 0.822 216 A HN 0.653 nan 8.150 nan 0.000 0.444 217 V N -2.484 117.271 119.914 -0.265 0.000 2.515 217 V HA -0.022 4.100 4.120 0.002 0.000 0.250 217 V C 2.478 178.362 176.094 -0.350 0.000 1.058 217 V CA 1.782 63.922 62.300 -0.267 0.000 1.064 217 V CB -1.466 30.263 31.823 -0.157 0.000 0.675 217 V HN 0.519 nan 8.190 nan 0.000 0.461 218 A N -0.302 122.296 122.820 -0.370 0.000 2.067 218 A HA -0.105 4.216 4.320 0.002 0.000 0.219 218 A C 2.129 179.390 177.584 -0.539 0.000 1.158 218 A CA 1.488 53.303 52.037 -0.370 0.000 0.661 218 A CB -0.422 18.402 19.000 -0.294 0.000 0.801 218 A HN 0.606 nan 8.150 nan 0.000 0.452 219 Q N -1.495 117.788 119.800 -0.862 0.000 2.425 219 Q HA 0.172 4.513 4.340 0.002 0.000 0.204 219 Q C 1.170 176.503 176.000 -1.112 0.000 0.933 219 Q CA 0.792 55.905 55.803 -1.150 0.000 0.939 219 Q CB 0.078 27.671 28.738 -1.907 0.000 1.044 219 Q HN 1.001 nan 8.270 nan 0.000 0.513 220 G N 0.611 108.947 108.800 -0.774 0.000 2.131 220 G HA2 -0.231 3.730 3.960 0.002 0.000 0.223 220 G HA3 -0.231 3.730 3.960 0.002 0.000 0.223 220 G C -0.138 174.562 174.900 -0.334 0.000 0.990 220 G CA -0.285 44.532 45.100 -0.473 0.000 0.671 220 G HN 0.299 nan 8.290 nan 0.000 0.521 221 F N -0.436 119.308 119.950 -0.343 0.000 2.432 221 F HA 0.616 5.144 4.527 0.002 0.000 0.329 221 F C 0.961 176.526 175.800 -0.391 0.000 1.076 221 F CA -1.664 56.108 58.000 -0.381 0.000 1.018 221 F CB 1.780 40.578 39.000 -0.336 0.000 1.201 221 F HN -0.098 nan 8.300 nan 0.000 0.489 222 V N 1.807 121.565 119.914 -0.259 0.000 2.508 222 V HA 0.060 4.181 4.120 0.002 0.000 0.281 222 V C 0.129 176.011 176.094 -0.353 0.000 1.041 222 V CA -0.063 62.073 62.300 -0.273 0.000 1.016 222 V CB 1.212 32.911 31.823 -0.207 0.000 0.984 222 V HN 0.727 nan 8.190 nan 0.000 0.478 223 S N 4.610 120.147 115.700 -0.272 0.000 2.462 223 S HA 0.756 5.227 4.470 0.002 0.000 0.294 223 S C -0.211 174.206 174.600 -0.305 0.000 1.144 223 S CA -0.217 57.814 58.200 -0.282 0.000 1.088 223 S CB 1.080 64.200 63.200 -0.133 0.000 1.009 223 S HN 1.081 nan 8.310 nan 0.000 0.484 224 A N 4.445 127.033 122.820 -0.387 0.000 2.363 224 A HA 0.627 4.948 4.320 0.002 0.000 0.296 224 A C -0.237 177.398 177.584 0.084 0.000 1.237 224 A CA -0.645 51.275 52.037 -0.194 0.000 0.773 224 A CB 0.836 19.624 19.000 -0.353 0.000 1.153 224 A HN 0.710 nan 8.150 nan 0.000 0.473 225 T N 5.855 120.441 114.554 0.055 0.000 2.756 225 T HA 0.547 4.898 4.350 0.002 0.000 0.290 225 T C -2.735 171.998 174.700 0.054 0.000 0.985 225 T CA -1.143 60.999 62.100 0.070 0.000 0.955 225 T CB 1.319 70.191 68.868 0.007 0.000 0.930 225 T HN 0.525 nan 8.240 nan 0.000 0.451 226 P HA 0.317 nan 4.420 nan 0.000 0.281 226 P C -0.806 176.451 177.300 -0.071 0.000 1.252 226 P CA -0.430 62.654 63.100 -0.027 0.000 0.778 226 P CB 0.913 32.556 31.700 -0.094 0.000 0.895 227 L N 3.715 124.867 121.223 -0.118 0.000 2.331 227 L HA 0.577 4.918 4.340 0.002 0.000 0.275 227 L C 1.276 178.033 176.870 -0.190 0.000 1.022 227 L CA -1.085 53.666 54.840 -0.149 0.000 0.812 227 L CB 1.513 43.470 42.059 -0.169 0.000 1.257 227 L HN 0.393 nan 8.230 nan 0.000 0.435 228 R N 1.954 122.361 120.500 -0.154 0.000 2.643 228 R HA 0.527 4.868 4.340 0.002 0.000 0.272 228 R C -0.100 176.110 176.300 -0.151 0.000 0.995 228 R CA -0.821 55.199 56.100 -0.134 0.000 1.032 228 R CB 1.312 31.556 30.300 -0.093 0.000 1.126 228 R HN 0.612 nan 8.270 nan 0.000 0.505 229 L N -0.441 120.722 121.223 -0.101 0.000 2.463 229 L HA 0.147 4.488 4.340 0.002 0.000 0.219 229 L C 0.307 177.114 176.870 -0.105 0.000 1.088 229 L CA 0.185 54.968 54.840 -0.095 0.000 0.849 229 L CB 0.132 42.191 42.059 -0.000 0.000 1.012 229 L HN 0.712 nan 8.230 nan 0.000 0.468 230 D N 0.772 121.125 120.400 -0.078 0.000 2.339 230 D HA 0.142 4.784 4.640 0.002 0.000 0.241 230 D C 0.839 177.094 176.300 -0.076 0.000 1.183 230 D CA 0.033 53.995 54.000 -0.065 0.000 0.859 230 D CB 1.381 42.161 40.800 -0.034 0.000 1.067 230 D HN 0.065 nan 8.370 nan 0.000 0.484 231 L N 2.409 123.581 121.223 -0.085 0.000 2.599 231 L HA 0.041 4.383 4.340 0.002 0.000 0.230 231 L C 1.018 177.896 176.870 0.013 0.000 1.141 231 L CA 0.268 55.072 54.840 -0.060 0.000 0.877 231 L CB -0.295 41.718 42.059 -0.077 0.000 1.009 231 L HN 0.239 nan 8.230 nan 0.000 0.447 232 T N 0.547 115.103 114.554 0.003 0.000 2.902 232 T HA -0.050 4.302 4.350 0.002 0.000 0.301 232 T C 0.192 174.903 174.700 0.019 0.000 1.012 232 T CA 0.051 62.161 62.100 0.016 0.000 1.151 232 T CB 0.740 69.612 68.868 0.006 0.000 0.946 232 T HN 0.027 nan 8.240 nan 0.000 0.542 233 D N 2.749 123.165 120.400 0.028 0.000 2.479 233 D HA 0.095 4.737 4.640 0.002 0.000 0.218 233 D C 1.158 177.467 176.300 0.015 0.000 1.131 233 D CA -0.520 53.494 54.000 0.024 0.000 0.916 233 D CB 0.508 41.327 40.800 0.032 0.000 1.022 233 D HN 0.360 nan 8.370 nan 0.000 0.515 234 E N 1.359 121.564 120.200 0.009 0.000 2.160 234 E HA -0.165 4.186 4.350 0.002 0.000 0.195 234 E C 1.748 178.350 176.600 0.004 0.000 0.991 234 E CA 1.314 57.717 56.400 0.005 0.000 0.810 234 E CB -0.322 29.379 29.700 0.001 0.000 0.742 234 E HN 0.675 nan 8.360 nan 0.000 0.466 235 T N -1.196 113.361 114.554 0.005 0.000 3.051 235 T HA -0.039 4.313 4.350 0.002 0.000 0.269 235 T C 1.515 176.218 174.700 0.005 0.000 1.127 235 T CA 0.498 62.600 62.100 0.004 0.000 1.107 235 T CB 0.072 68.942 68.868 0.004 0.000 0.898 235 T HN -0.062 nan 8.240 nan 0.000 0.517 236 R N 0.294 120.799 120.500 0.007 0.000 2.468 236 R HA 0.423 4.764 4.340 0.002 0.000 0.280 236 R C -0.114 176.190 176.300 0.007 0.000 0.963 236 R CA -0.109 55.996 56.100 0.007 0.000 1.083 236 R CB 0.135 30.441 30.300 0.011 0.000 1.200 236 R HN 0.433 nan 8.270 nan 0.000 0.541 237 L N 1.832 123.058 121.223 0.005 0.000 2.282 237 L HA 0.265 4.607 4.340 0.002 0.000 0.288 237 L C -0.318 176.553 176.870 0.003 0.000 1.033 237 L CA -0.137 54.706 54.840 0.004 0.000 0.807 237 L CB 1.265 43.326 42.059 0.004 0.000 1.209 237 L HN 0.114 nan 8.230 nan 0.000 0.423 238 Q N 0.000 119.801 119.800 0.002 0.000 2.315 238 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 238 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 238 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481