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 1dbx_1_B DATA FIRST_RESID 2 DATA SEQUENCE TPAIDLLKKQ KIPFILHTYD HDPXXXXXGD EAAEKLGIDP NRSFKTLLVA DATA SEQUENCE ENGDQKKLAC FVLATANXLN LKKAAKSIGV KKVEXADKDA AQKSTGYLVG DATA SEQUENCE GISPLGQKKR VKTVINSTAL EFETIYVSGG KRGLSVEIAP QDLAKVLGAE DATA SEQUENCE FTDIVDE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.738 174.700 0.063 0.000 1.109 2 T CA 0.000 62.140 62.100 0.067 0.000 1.349 2 T CB 0.000 68.908 68.868 0.066 0.000 0.612 3 P HA -0.002 nan 4.420 nan 0.000 0.218 3 P C 1.150 178.483 177.300 0.054 0.000 1.148 3 P CA 1.330 64.462 63.100 0.054 0.000 0.822 3 P CB 0.081 31.791 31.700 0.015 0.000 0.784 4 A N -0.746 122.131 122.820 0.095 0.000 1.873 4 A HA -0.146 4.214 4.320 0.065 0.000 0.215 4 A C 2.152 179.656 177.584 -0.134 0.000 1.186 4 A CA 1.348 53.382 52.037 -0.006 0.000 0.616 4 A CB -1.480 17.494 19.000 -0.045 0.000 0.823 4 A HN 0.104 nan 8.150 nan 0.000 0.442 5 I N 0.064 120.559 120.570 -0.125 0.000 2.252 5 I HA -0.218 3.992 4.170 0.065 0.000 0.245 5 I C 1.825 177.874 176.117 -0.113 0.000 1.102 5 I CA 1.351 62.530 61.300 -0.202 0.000 1.385 5 I CB -0.513 37.454 38.000 -0.054 0.000 1.064 5 I HN 0.224 nan 8.210 nan 0.000 0.414 6 D N 0.904 121.282 120.400 -0.037 0.000 2.133 6 D HA -0.211 4.468 4.640 0.065 0.000 0.195 6 D C 2.047 178.331 176.300 -0.027 0.000 0.997 6 D CA 1.247 55.241 54.000 -0.011 0.000 0.840 6 D CB -0.459 40.340 40.800 -0.001 0.000 0.947 6 D HN 0.183 nan 8.370 nan 0.000 0.452 7 L N 0.708 121.902 121.223 -0.049 0.000 1.989 7 L HA -0.166 4.214 4.340 0.065 0.000 0.211 7 L C 2.275 179.104 176.870 -0.068 0.000 1.071 7 L CA 1.485 56.294 54.840 -0.052 0.000 0.749 7 L CB -0.599 41.428 42.059 -0.053 0.000 0.890 7 L HN 0.025 nan 8.230 nan 0.000 0.431 8 L N -0.781 120.352 121.223 -0.151 0.000 2.042 8 L HA -0.251 4.128 4.340 0.065 0.000 0.210 8 L C 2.600 179.484 176.870 0.022 0.000 1.076 8 L CA 1.588 56.337 54.840 -0.151 0.000 0.749 8 L CB -0.670 41.058 42.059 -0.551 0.000 0.893 8 L HN 0.275 nan 8.230 nan 0.000 0.432 9 K N 0.149 120.581 120.400 0.053 0.000 2.097 9 K HA -0.204 4.155 4.320 0.065 0.000 0.205 9 K C 2.153 178.793 176.600 0.066 0.000 1.050 9 K CA 1.120 57.485 56.287 0.130 0.000 0.938 9 K CB -0.105 32.475 32.500 0.134 0.000 0.718 9 K HN 0.190 nan 8.250 nan 0.000 0.442 10 K N 1.486 121.905 120.400 0.030 0.000 2.097 10 K HA -0.174 4.185 4.320 0.065 0.000 0.206 10 K C 1.757 178.368 176.600 0.018 0.000 1.049 10 K CA 1.428 57.726 56.287 0.018 0.000 0.933 10 K CB 0.162 32.665 32.500 0.004 0.000 0.717 10 K HN 0.139 nan 8.250 nan 0.000 0.442 11 Q N -0.139 119.672 119.800 0.017 0.000 2.392 11 Q HA 0.052 4.431 4.340 0.065 0.000 0.203 11 Q C -0.505 175.514 176.000 0.032 0.000 0.917 11 Q CA 0.047 55.859 55.803 0.016 0.000 0.939 11 Q CB 0.741 29.481 28.738 0.003 0.000 1.063 11 Q HN 0.128 nan 8.270 nan 0.000 0.516 12 K N 0.323 120.755 120.400 0.054 0.000 3.117 12 K HA -0.170 4.190 4.320 0.065 0.000 0.269 12 K C -0.570 176.076 176.600 0.077 0.000 1.098 12 K CA 0.581 56.908 56.287 0.066 0.000 0.785 12 K CB -1.970 30.553 32.500 0.040 0.000 1.242 12 K HN 0.245 nan 8.250 nan 0.000 0.491 13 I N 1.819 122.451 120.570 0.104 0.000 2.395 13 I HA 0.165 4.374 4.170 0.065 0.000 0.289 13 I C -1.629 174.608 176.117 0.200 0.000 1.023 13 I CA -2.409 58.956 61.300 0.109 0.000 1.350 13 I CB 0.305 38.347 38.000 0.070 0.000 1.409 13 I HN -0.151 nan 8.210 nan 0.000 0.507 14 P HA 0.247 nan 4.420 nan 0.000 0.267 14 P C -0.880 176.549 177.300 0.215 0.000 1.205 14 P CA 0.297 63.462 63.100 0.109 0.000 0.765 14 P CB 0.196 31.919 31.700 0.040 0.000 0.828 15 F N 0.708 120.640 119.950 -0.029 0.000 2.713 15 F HA 0.684 5.257 4.527 0.077 0.000 0.311 15 F C -1.664 174.108 175.800 -0.046 0.000 1.141 15 F CA -1.403 56.574 58.000 -0.039 0.000 0.939 15 F CB 1.013 39.993 39.000 -0.033 0.000 1.325 15 F HN 0.010 nan 8.300 nan 0.000 0.453 16 I N 2.882 123.438 120.570 -0.024 0.000 2.433 16 I HA 0.411 4.621 4.170 0.065 0.000 0.292 16 I C -1.267 174.852 176.117 0.003 0.000 1.001 16 I CA -1.059 60.138 61.300 -0.172 0.000 1.119 16 I CB 1.946 39.860 38.000 -0.143 0.000 1.289 16 I HN 0.602 nan 8.210 nan 0.000 0.438 17 L N 6.937 128.110 121.223 -0.083 0.000 2.275 17 L HA 0.430 4.810 4.340 0.065 0.000 0.288 17 L C -0.934 175.902 176.870 -0.057 0.000 1.046 17 L CA 0.188 55.088 54.840 0.100 0.000 0.805 17 L CB 0.390 42.545 42.059 0.160 0.000 1.193 17 L HN 0.455 nan 8.230 nan 0.000 0.426 18 H N 2.042 121.214 119.070 0.170 0.000 2.495 18 H HA 0.660 5.255 4.556 0.064 0.000 0.348 18 H C -0.636 174.808 175.328 0.193 0.000 1.113 18 H CA -0.540 55.624 56.048 0.193 0.000 1.195 18 H CB 1.683 31.614 29.762 0.282 0.000 1.521 18 H HN 0.581 nan 8.280 nan 0.000 0.509 19 T N 3.178 117.891 114.554 0.265 0.000 2.856 19 T HA 0.458 4.847 4.350 0.065 0.000 0.283 19 T C -1.234 173.602 174.700 0.227 0.000 1.008 19 T CA -0.842 61.348 62.100 0.151 0.000 0.997 19 T CB 0.624 69.532 68.868 0.067 0.000 0.992 19 T HN 0.564 nan 8.240 nan 0.000 0.454 20 Y N -1.099 119.266 120.300 0.108 0.000 2.562 20 Y HA 0.649 5.232 4.550 0.056 0.000 0.345 20 Y C -1.075 174.891 175.900 0.110 0.000 1.045 20 Y CA -1.614 56.540 58.100 0.090 0.000 1.028 20 Y CB 0.766 39.268 38.460 0.070 0.000 1.297 20 Y HN 0.307 nan 8.280 nan 0.000 0.463 21 D N 2.943 123.450 120.400 0.179 0.000 2.344 21 D HA 0.048 4.727 4.640 0.065 0.000 0.253 21 D C -0.014 176.373 176.300 0.146 0.000 1.255 21 D CA 0.174 54.221 54.000 0.080 0.000 0.894 21 D CB -0.018 40.801 40.800 0.032 0.000 1.067 21 D HN 0.677 nan 8.370 nan 0.000 0.492 22 H N 0.206 119.274 119.070 -0.004 0.000 2.722 22 H HA 0.205 4.804 4.556 0.071 0.000 0.328 22 H C -0.630 174.727 175.328 0.048 0.000 1.067 22 H CA -0.180 55.908 56.048 0.067 0.000 1.447 22 H CB 0.907 30.668 29.762 -0.001 0.000 1.469 22 H HN 0.199 nan 8.280 nan 0.000 0.544 23 D N 6.523 126.937 120.400 0.022 0.000 2.456 23 D HA 0.182 4.861 4.640 0.065 0.000 0.219 23 D C -1.484 174.820 176.300 0.006 0.000 1.126 23 D CA -0.987 52.985 54.000 -0.048 0.000 0.890 23 D CB 1.121 41.915 40.800 -0.010 0.000 1.025 23 D HN 0.529 nan 8.370 nan 0.000 0.511 31 D N 0.207 120.576 120.400 -0.052 0.000 2.714 31 D HA 0.267 4.946 4.640 0.065 0.000 0.264 31 D C 0.797 177.034 176.300 -0.105 0.000 1.231 31 D CA -0.273 53.679 54.000 -0.079 0.000 0.802 31 D CB 1.246 41.985 40.800 -0.101 0.000 1.319 31 D HN 0.393 nan 8.370 nan 0.000 0.528 32 E N 1.354 121.505 120.200 -0.081 0.000 2.058 32 E HA -0.229 4.160 4.350 0.065 0.000 0.194 32 E C 1.760 178.175 176.600 -0.308 0.000 0.997 32 E CA 1.449 57.783 56.400 -0.110 0.000 0.801 32 E CB 0.269 29.974 29.700 0.008 0.000 0.746 32 E HN 0.400 nan 8.360 nan 0.000 0.450 33 A N 1.277 123.879 122.820 -0.363 0.000 1.892 33 A HA -0.213 4.146 4.320 0.065 0.000 0.218 33 A C 2.442 179.734 177.584 -0.487 0.000 1.188 33 A CA 2.329 53.966 52.037 -0.667 0.000 0.631 33 A CB -1.026 17.791 19.000 -0.306 0.000 0.822 33 A HN 0.457 nan 8.150 nan 0.000 0.447 34 A N -0.115 122.515 122.820 -0.317 0.000 1.933 34 A HA -0.157 4.202 4.320 0.065 0.000 0.218 34 A C 1.875 179.305 177.584 -0.256 0.000 1.175 34 A CA 1.715 53.575 52.037 -0.295 0.000 0.628 34 A CB -0.538 18.328 19.000 -0.223 0.000 0.814 34 A HN 0.695 nan 8.150 nan 0.000 0.444 35 E N 0.004 120.073 120.200 -0.217 0.000 2.072 35 E HA -0.116 4.274 4.350 0.065 0.000 0.190 35 E C 1.820 178.316 176.600 -0.172 0.000 0.982 35 E CA 1.106 57.409 56.400 -0.162 0.000 0.803 35 E CB -0.134 29.497 29.700 -0.115 0.000 0.755 35 E HN 0.431 nan 8.360 nan 0.000 0.453 36 K N 0.152 120.407 120.400 -0.242 0.000 2.296 36 K HA -0.008 4.352 4.320 0.065 0.000 0.200 36 K C 1.513 178.008 176.600 -0.176 0.000 1.048 36 K CA 0.503 56.675 56.287 -0.191 0.000 0.966 36 K CB 0.202 32.564 32.500 -0.230 0.000 0.754 36 K HN 0.084 nan 8.250 nan 0.000 0.466 37 L N -0.139 120.917 121.223 -0.278 0.000 2.554 37 L HA 0.178 4.558 4.340 0.065 0.000 0.225 37 L C 0.786 177.543 176.870 -0.189 0.000 1.104 37 L CA 0.742 55.457 54.840 -0.208 0.000 0.866 37 L CB -0.289 41.576 42.059 -0.323 0.000 1.047 37 L HN 0.369 nan 8.230 nan 0.000 0.468 38 G N 0.751 109.436 108.800 -0.191 0.000 2.298 38 G HA2 -0.224 3.776 3.960 0.065 0.000 0.287 38 G HA3 -0.224 3.776 3.960 0.065 0.000 0.287 38 G C 0.116 174.901 174.900 -0.191 0.000 1.075 38 G CA 0.140 45.149 45.100 -0.152 0.000 0.960 38 G HN 0.109 nan 8.290 nan 0.000 0.502 39 I N -0.011 120.391 120.570 -0.279 0.000 2.525 39 I HA 0.333 4.543 4.170 0.065 0.000 0.301 39 I C 0.496 176.474 176.117 -0.232 0.000 0.992 39 I CA -1.676 59.426 61.300 -0.330 0.000 1.162 39 I CB 1.495 39.118 38.000 -0.628 0.000 1.332 39 I HN 0.200 nan 8.210 nan 0.000 0.458 40 D N 7.657 127.952 120.400 -0.174 0.000 2.581 40 D HA -0.020 4.660 4.640 0.065 0.000 0.238 40 D C -1.641 174.561 176.300 -0.164 0.000 1.145 40 D CA -1.004 52.921 54.000 -0.125 0.000 0.866 40 D CB 1.126 41.881 40.800 -0.076 0.000 1.151 40 D HN 0.197 nan 8.370 nan 0.000 0.500 41 P HA -0.134 nan 4.420 nan 0.000 0.218 41 P C 0.753 177.951 177.300 -0.171 0.000 1.146 41 P CA 0.887 63.898 63.100 -0.148 0.000 0.813 41 P CB 0.168 31.799 31.700 -0.114 0.000 0.778 42 N N -0.856 117.765 118.700 -0.132 0.000 2.512 42 N HA -0.083 4.697 4.740 0.065 0.000 0.183 42 N C 1.669 177.017 175.510 -0.269 0.000 1.073 42 N CA 0.582 53.560 53.050 -0.120 0.000 0.911 42 N CB -0.125 38.426 38.487 0.107 0.000 0.964 42 N HN 0.217 nan 8.380 nan 0.000 0.447 43 R N 0.116 120.400 120.500 -0.360 0.000 2.334 43 R HA 0.144 4.523 4.340 0.065 0.000 0.212 43 R C 0.079 176.436 176.300 0.095 0.000 0.897 43 R CA -0.005 55.845 56.100 -0.417 0.000 1.056 43 R CB 0.390 30.399 30.300 -0.485 0.000 1.046 43 R HN -0.121 nan 8.270 nan 0.000 0.513 44 S N 0.445 116.137 115.700 -0.012 0.000 2.420 44 S HA 0.383 4.893 4.470 0.065 0.000 0.313 44 S C -1.005 173.631 174.600 0.060 0.000 1.079 44 S CA -0.658 57.580 58.200 0.064 0.000 1.104 44 S CB 0.266 63.391 63.200 -0.124 0.000 0.969 44 S HN 0.085 nan 8.310 nan 0.000 0.471 45 F N 4.492 124.445 119.950 0.005 0.000 2.450 45 F HA 0.491 5.017 4.527 -0.002 0.000 0.332 45 F C 0.706 176.517 175.800 0.018 0.000 1.093 45 F CA -0.853 57.158 58.000 0.019 0.000 1.003 45 F CB 1.693 40.720 39.000 0.044 0.000 1.151 45 F HN 0.524 nan 8.300 nan 0.000 0.474 46 K N 0.336 120.800 120.400 0.106 0.000 2.139 46 K HA 0.763 5.122 4.320 0.065 0.000 0.243 46 K C -1.099 175.571 176.600 0.118 0.000 0.983 46 K CA -0.746 55.591 56.287 0.084 0.000 0.890 46 K CB 1.432 33.949 32.500 0.028 0.000 1.090 46 K HN 0.499 nan 8.250 nan 0.000 0.445 47 T N 1.868 116.473 114.554 0.085 0.000 2.840 47 T HA 0.412 4.801 4.350 0.065 0.000 0.287 47 T C -0.592 174.162 174.700 0.089 0.000 0.991 47 T CA -0.739 61.416 62.100 0.091 0.000 0.964 47 T CB 0.545 69.447 68.868 0.056 0.000 0.954 47 T HN 0.402 nan 8.240 nan 0.000 0.438 48 L N 3.263 124.560 121.223 0.125 0.000 2.333 48 L HA 0.698 5.077 4.340 0.065 0.000 0.269 48 L C -1.001 175.962 176.870 0.156 0.000 1.010 48 L CA -1.205 53.710 54.840 0.126 0.000 0.818 48 L CB 1.754 43.890 42.059 0.128 0.000 1.306 48 L HN 0.357 nan 8.230 nan 0.000 0.430 49 L N 2.164 123.463 121.223 0.127 0.000 2.346 49 L HA 0.702 5.082 4.340 0.065 0.000 0.274 49 L C -0.371 176.585 176.870 0.143 0.000 1.007 49 L CA -0.562 54.358 54.840 0.133 0.000 0.818 49 L CB 2.165 44.273 42.059 0.082 0.000 1.284 49 L HN 0.352 nan 8.230 nan 0.000 0.424 50 V N -0.347 119.677 119.914 0.183 0.000 2.864 50 V HA 0.985 5.144 4.120 0.065 0.000 0.314 50 V C -0.330 175.830 176.094 0.110 0.000 1.073 50 V CA -0.915 61.472 62.300 0.146 0.000 0.956 50 V CB 1.706 33.631 31.823 0.171 0.000 1.023 50 V HN 0.832 nan 8.190 nan 0.000 0.435 51 A N 2.243 125.106 122.820 0.072 0.000 2.274 51 A HA 0.622 4.981 4.320 0.065 0.000 0.309 51 A C 0.051 177.667 177.584 0.053 0.000 1.226 51 A CA -0.554 51.515 52.037 0.054 0.000 0.853 51 A CB 0.091 19.112 19.000 0.035 0.000 1.146 51 A HN 0.948 nan 8.150 nan 0.000 0.518 52 E N 2.630 122.861 120.200 0.052 0.000 2.265 52 E HA 0.072 4.461 4.350 0.065 0.000 0.272 52 E C -0.192 176.427 176.600 0.032 0.000 1.067 52 E CA -0.250 56.180 56.400 0.049 0.000 0.900 52 E CB 0.158 29.886 29.700 0.046 0.000 1.017 52 E HN 0.667 nan 8.360 nan 0.000 0.431 53 N N 2.910 121.626 118.700 0.027 0.000 2.681 53 N HA -0.257 4.522 4.740 0.065 0.000 0.250 53 N C 0.707 176.227 175.510 0.016 0.000 1.133 53 N CA 1.205 54.266 53.050 0.018 0.000 0.732 53 N CB -1.161 37.336 38.487 0.016 0.000 1.107 53 N HN 0.965 nan 8.380 nan 0.000 0.559 54 G N -0.295 108.516 108.800 0.018 0.000 2.143 54 G HA2 -0.300 3.699 3.960 0.065 0.000 0.249 54 G HA3 -0.300 3.699 3.960 0.065 0.000 0.249 54 G C -0.420 174.489 174.900 0.015 0.000 0.981 54 G CA 0.350 45.459 45.100 0.015 0.000 0.665 54 G HN 0.579 nan 8.290 nan 0.000 0.528 55 D N 0.435 120.845 120.400 0.017 0.000 2.339 55 D HA 0.395 5.074 4.640 0.065 0.000 0.241 55 D C 1.581 177.890 176.300 0.016 0.000 1.183 55 D CA -0.469 53.540 54.000 0.015 0.000 0.859 55 D CB 0.754 41.562 40.800 0.013 0.000 1.067 55 D HN 0.128 nan 8.370 nan 0.000 0.484 56 Q N 2.450 122.258 119.800 0.014 0.000 2.437 56 Q HA -0.102 4.277 4.340 0.065 0.000 0.210 56 Q C 1.003 177.009 176.000 0.011 0.000 0.972 56 Q CA 0.851 56.662 55.803 0.014 0.000 0.903 56 Q CB 0.128 28.873 28.738 0.012 0.000 0.967 56 Q HN 0.575 nan 8.270 nan 0.000 0.486 57 K N 0.015 120.420 120.400 0.008 0.000 2.397 57 K HA 0.175 4.535 4.320 0.065 0.000 0.202 57 K C -0.039 176.564 176.600 0.005 0.000 1.022 57 K CA -0.031 56.258 56.287 0.005 0.000 1.141 57 K CB 0.554 33.054 32.500 0.001 0.000 0.857 57 K HN -0.050 nan 8.250 nan 0.000 0.514 58 K N 1.982 122.388 120.400 0.011 0.000 2.499 58 K HA 0.381 4.740 4.320 0.065 0.000 0.215 58 K C -0.697 175.915 176.600 0.021 0.000 1.041 58 K CA -0.228 56.067 56.287 0.012 0.000 1.031 58 K CB 0.914 33.422 32.500 0.014 0.000 1.479 58 K HN -0.004 nan 8.250 nan 0.000 0.518 59 L N 1.115 122.348 121.223 0.016 0.000 2.334 59 L HA 0.791 5.171 4.340 0.065 0.000 0.270 59 L C -0.105 176.773 176.870 0.014 0.000 1.018 59 L CA -1.013 53.843 54.840 0.028 0.000 0.811 59 L CB 1.753 43.827 42.059 0.025 0.000 1.271 59 L HN 0.453 nan 8.230 nan 0.000 0.443 60 A N 0.479 123.317 122.820 0.031 0.000 2.498 60 A HA 0.628 4.988 4.320 0.065 0.000 0.298 60 A C -1.471 176.048 177.584 -0.108 0.000 1.075 60 A CA -0.470 51.531 52.037 -0.059 0.000 0.714 60 A CB 1.784 20.762 19.000 -0.037 0.000 1.299 60 A HN 0.745 nan 8.150 nan 0.000 0.407 61 C N 1.360 120.476 119.300 -0.307 0.000 2.382 61 C HA 0.890 5.389 4.460 0.065 0.000 0.327 61 C C -1.286 173.384 174.990 -0.532 0.000 1.250 61 C CA -0.739 58.138 59.018 -0.235 0.000 1.707 61 C CB -0.740 26.920 27.740 -0.134 0.000 2.272 61 C HN 0.566 nan 8.230 nan 0.000 0.506 62 F N 4.295 124.258 119.950 0.021 0.000 2.529 62 F HA 0.616 5.175 4.527 0.052 0.000 0.320 62 F C -0.055 175.779 175.800 0.058 0.000 1.118 62 F CA -0.643 57.376 58.000 0.031 0.000 0.915 62 F CB 2.058 41.077 39.000 0.031 0.000 1.161 62 F HN 0.293 nan 8.300 nan 0.000 0.445 63 V N 5.286 125.341 119.914 0.236 0.000 2.444 63 V HA 0.687 4.846 4.120 0.065 0.000 0.294 63 V C -0.571 175.765 176.094 0.403 0.000 1.022 63 V CA -0.649 61.803 62.300 0.253 0.000 0.850 63 V CB 1.546 33.463 31.823 0.157 0.000 0.992 63 V HN 0.655 nan 8.190 nan 0.000 0.426 64 L N 2.570 124.004 121.223 0.352 0.000 2.469 64 L HA 1.051 5.430 4.340 0.065 0.000 0.256 64 L C -0.065 176.553 176.870 -0.421 0.000 1.006 64 L CA -1.054 53.859 54.840 0.122 0.000 0.832 64 L CB 2.008 44.107 42.059 0.065 0.000 1.421 64 L HN 0.571 nan 8.230 nan 0.000 0.410 65 A N 0.509 122.747 122.820 -0.970 0.000 2.483 65 A HA 0.387 4.746 4.320 0.065 0.000 0.238 65 A C 1.361 178.703 177.584 -0.403 0.000 1.070 65 A CA 0.391 51.826 52.037 -1.004 0.000 0.770 65 A CB 0.261 18.810 19.000 -0.751 0.000 1.008 65 A HN 1.058 nan 8.150 nan 0.000 0.497 66 T N -0.293 114.085 114.554 -0.293 0.000 2.881 66 T HA -0.075 4.314 4.350 0.065 0.000 0.270 66 T C 1.578 176.194 174.700 -0.140 0.000 1.068 66 T CA 1.516 63.520 62.100 -0.160 0.000 1.131 66 T CB -0.445 68.351 68.868 -0.120 0.000 0.871 66 T HN 1.086 nan 8.240 nan 0.000 0.479 67 A N 1.583 124.305 122.820 -0.163 0.000 2.216 67 A HA 0.115 4.474 4.320 0.065 0.000 0.214 67 A C 1.169 178.696 177.584 -0.095 0.000 1.160 67 A CA 0.309 52.278 52.037 -0.113 0.000 0.725 67 A CB -0.364 18.576 19.000 -0.100 0.000 0.784 67 A HN 0.538 nan 8.150 nan 0.000 0.472 71 N N 5.273 123.911 118.700 -0.104 0.000 2.462 71 N HA 0.277 5.057 4.740 0.065 0.000 0.242 71 N C 0.751 176.183 175.510 -0.130 0.000 1.010 71 N CA -0.283 52.712 53.050 -0.091 0.000 0.939 71 N CB 0.938 39.389 38.487 -0.059 0.000 1.127 71 N HN 0.841 nan 8.380 nan 0.000 0.509 72 L N 3.322 124.476 121.223 -0.116 0.000 2.141 72 L HA -0.122 4.257 4.340 0.065 0.000 0.209 72 L C 2.373 179.180 176.870 -0.106 0.000 1.094 72 L CA 1.016 55.775 54.840 -0.136 0.000 0.763 72 L CB -0.124 41.880 42.059 -0.092 0.000 0.908 72 L HN 0.523 nan 8.230 nan 0.000 0.437 73 K N 0.429 120.788 120.400 -0.069 0.000 2.026 73 K HA -0.195 4.164 4.320 0.065 0.000 0.208 73 K C 2.168 178.740 176.600 -0.047 0.000 1.048 73 K CA 1.499 57.759 56.287 -0.046 0.000 0.929 73 K CB -0.017 32.467 32.500 -0.028 0.000 0.713 73 K HN 0.225 nan 8.250 nan 0.000 0.439 74 K N 0.078 120.446 120.400 -0.054 0.000 2.097 74 K HA -0.131 4.229 4.320 0.065 0.000 0.206 74 K C 2.122 178.688 176.600 -0.056 0.000 1.049 74 K CA 1.244 57.509 56.287 -0.036 0.000 0.933 74 K CB -0.097 32.386 32.500 -0.028 0.000 0.717 74 K HN 0.140 nan 8.250 nan 0.000 0.442 75 A N 1.504 124.222 122.820 -0.170 0.000 1.873 75 A HA -0.079 4.280 4.320 0.065 0.000 0.215 75 A C 2.388 179.913 177.584 -0.099 0.000 1.186 75 A CA 1.705 53.531 52.037 -0.352 0.000 0.616 75 A CB -0.683 17.816 19.000 -0.835 0.000 0.823 75 A HN 0.315 nan 8.150 nan 0.000 0.442 76 A N -0.105 122.676 122.820 -0.066 0.000 1.908 76 A HA -0.204 4.156 4.320 0.065 0.000 0.218 76 A C 2.150 179.766 177.584 0.053 0.000 1.181 76 A CA 2.046 54.097 52.037 0.023 0.000 0.627 76 A CB -0.500 18.500 19.000 0.001 0.000 0.818 76 A HN 0.536 nan 8.150 nan 0.000 0.445 77 K N 0.414 120.833 120.400 0.032 0.000 2.209 77 K HA -0.144 4.215 4.320 0.065 0.000 0.204 77 K C 2.074 178.716 176.600 0.069 0.000 1.048 77 K CA 1.668 57.980 56.287 0.042 0.000 0.940 77 K CB -0.176 32.341 32.500 0.028 0.000 0.729 77 K HN 0.624 nan 8.250 nan 0.000 0.451 78 S N 0.578 116.340 115.700 0.105 0.000 2.481 78 S HA -0.080 4.429 4.470 0.065 0.000 0.231 78 S C 1.690 176.369 174.600 0.132 0.000 0.996 78 S CA 0.792 59.075 58.200 0.138 0.000 0.942 78 S CB -0.493 62.837 63.200 0.217 0.000 0.768 78 S HN 0.532 nan 8.310 nan 0.000 0.520 79 I N -3.587 117.070 120.570 0.145 0.000 4.081 79 I HA 0.613 4.823 4.170 0.065 0.000 0.333 79 I C 1.106 177.262 176.117 0.066 0.000 1.413 79 I CA -0.113 61.247 61.300 0.100 0.000 1.110 79 I CB 0.039 38.115 38.000 0.128 0.000 1.082 79 I HN 0.258 nan 8.210 nan 0.000 0.402 80 G N 1.750 110.586 108.800 0.061 0.000 2.149 80 G HA2 -0.178 3.821 3.960 0.065 0.000 0.235 80 G HA3 -0.178 3.821 3.960 0.065 0.000 0.235 80 G C -0.192 174.730 174.900 0.037 0.000 1.018 80 G CA 0.173 45.297 45.100 0.040 0.000 0.728 80 G HN 0.319 nan 8.290 nan 0.000 0.508 81 V N -0.385 119.556 119.914 0.046 0.000 2.815 81 V HA 0.535 4.695 4.120 0.065 0.000 0.314 81 V C 1.572 177.684 176.094 0.030 0.000 1.064 81 V CA 0.051 62.374 62.300 0.039 0.000 0.952 81 V CB 1.811 33.666 31.823 0.055 0.000 1.020 81 V HN 0.323 nan 8.190 nan 0.000 0.439 82 K N 2.285 122.698 120.400 0.022 0.000 2.025 82 K HA 0.036 4.395 4.320 0.065 0.000 0.207 82 K C 0.396 177.002 176.600 0.011 0.000 1.049 82 K CA 1.460 57.756 56.287 0.015 0.000 0.933 82 K CB 0.205 32.712 32.500 0.012 0.000 0.714 82 K HN 0.574 nan 8.250 nan 0.000 0.438 83 K N -0.742 119.666 120.400 0.012 0.000 2.495 83 K HA 0.434 4.793 4.320 0.065 0.000 0.268 83 K C -1.700 174.907 176.600 0.011 0.000 1.008 83 K CA -0.971 55.319 56.287 0.005 0.000 0.882 83 K CB 2.834 35.335 32.500 0.001 0.000 1.443 83 K HN -0.211 nan 8.250 nan 0.000 0.447 84 V N 1.022 120.935 119.914 -0.002 0.000 3.007 84 V HA 0.409 4.568 4.120 0.065 0.000 0.311 84 V C -1.094 174.995 176.094 -0.008 0.000 1.120 84 V CA -0.573 61.731 62.300 0.006 0.000 0.980 84 V CB 2.393 34.214 31.823 -0.003 0.000 1.033 84 V HN 0.776 nan 8.190 nan 0.000 0.429 88 D N 1.248 121.662 120.400 0.023 0.000 2.548 88 D HA 0.030 4.709 4.640 0.065 0.000 0.231 88 D C 1.241 177.554 176.300 0.022 0.000 1.142 88 D CA 0.879 54.891 54.000 0.019 0.000 0.866 88 D CB 0.793 41.602 40.800 0.015 0.000 1.190 88 D HN 0.569 nan 8.370 nan 0.000 0.469 89 K N 2.574 122.986 120.400 0.021 0.000 2.032 89 K HA -0.245 4.114 4.320 0.065 0.000 0.209 89 K C 1.272 177.886 176.600 0.023 0.000 1.048 89 K CA 1.763 58.065 56.287 0.024 0.000 0.927 89 K CB -0.090 32.423 32.500 0.022 0.000 0.712 89 K HN 0.566 nan 8.250 nan 0.000 0.441 90 D N -0.146 120.265 120.400 0.017 0.000 2.104 90 D HA -0.137 4.542 4.640 0.065 0.000 0.194 90 D C 1.718 178.026 176.300 0.012 0.000 0.994 90 D CA 1.666 55.674 54.000 0.013 0.000 0.830 90 D CB -0.126 40.680 40.800 0.009 0.000 0.959 90 D HN 0.353 nan 8.370 nan 0.000 0.452 91 A N 0.423 123.251 122.820 0.013 0.000 1.908 91 A HA -0.050 4.309 4.320 0.065 0.000 0.218 91 A C 2.341 179.934 177.584 0.015 0.000 1.181 91 A CA 2.463 54.507 52.037 0.011 0.000 0.627 91 A CB -1.066 17.942 19.000 0.013 0.000 0.818 91 A HN 0.315 nan 8.150 nan 0.000 0.445 92 A N -0.812 122.023 122.820 0.025 0.000 1.877 92 A HA -0.219 4.140 4.320 0.065 0.000 0.216 92 A C 2.149 179.753 177.584 0.034 0.000 1.186 92 A CA 1.701 53.759 52.037 0.035 0.000 0.620 92 A CB -0.610 18.418 19.000 0.046 0.000 0.822 92 A HN 0.651 nan 8.150 nan 0.000 0.443 93 Q N -0.846 118.972 119.800 0.031 0.000 2.079 93 Q HA -0.141 4.238 4.340 0.065 0.000 0.200 93 Q C 2.111 178.111 176.000 -0.000 0.000 0.974 93 Q CA 1.223 57.043 55.803 0.029 0.000 0.840 93 Q CB -0.139 28.617 28.738 0.031 0.000 0.898 93 Q HN 0.352 nan 8.270 nan 0.000 0.430 94 K N 0.398 120.795 120.400 -0.006 0.000 2.026 94 K HA -0.098 4.261 4.320 0.065 0.000 0.208 94 K C 2.249 178.828 176.600 -0.036 0.000 1.048 94 K CA 1.115 57.389 56.287 -0.022 0.000 0.929 94 K CB -0.638 31.854 32.500 -0.015 0.000 0.713 94 K HN 0.048 nan 8.250 nan 0.000 0.439 95 S N 0.316 116.002 115.700 -0.023 0.000 2.359 95 S HA -0.151 4.359 4.470 0.065 0.000 0.224 95 S C 1.972 176.539 174.600 -0.053 0.000 1.035 95 S CA 2.521 60.704 58.200 -0.029 0.000 1.018 95 S CB -0.326 62.869 63.200 -0.009 0.000 0.876 95 S HN 0.602 nan 8.310 nan 0.000 0.448 96 T N -2.931 111.595 114.554 -0.047 0.000 3.009 96 T HA 0.348 4.738 4.350 0.065 0.000 0.258 96 T C 1.690 176.198 174.700 -0.320 0.000 1.063 96 T CA 1.195 63.240 62.100 -0.091 0.000 1.139 96 T CB -0.503 68.412 68.868 0.078 0.000 0.890 96 T HN 1.063 nan 8.240 nan 0.000 0.471 97 G N 0.391 109.048 108.800 -0.239 0.000 2.143 97 G HA2 -0.214 3.785 3.960 0.065 0.000 0.249 97 G HA3 -0.214 3.785 3.960 0.065 0.000 0.249 97 G C -0.075 174.621 174.900 -0.341 0.000 0.981 97 G CA 0.311 45.227 45.100 -0.307 0.000 0.665 97 G HN 0.683 nan 8.290 nan 0.000 0.528 98 Y N -1.013 119.281 120.300 -0.011 0.000 2.587 98 Y HA 0.739 5.334 4.550 0.076 0.000 0.337 98 Y C 0.946 176.841 175.900 -0.007 0.000 1.065 98 Y CA -1.509 56.584 58.100 -0.012 0.000 1.126 98 Y CB 1.356 39.809 38.460 -0.011 0.000 1.279 98 Y HN 0.039 nan 8.280 nan 0.000 0.489 99 L N 1.377 122.704 121.223 0.172 0.000 2.360 99 L HA 0.425 4.805 4.340 0.065 0.000 0.271 99 L C -0.537 176.375 176.870 0.070 0.000 1.057 99 L CA -1.265 53.628 54.840 0.090 0.000 0.803 99 L CB 1.269 43.362 42.059 0.056 0.000 1.207 99 L HN 0.306 nan 8.230 nan 0.000 0.445 100 V N 1.845 121.790 119.914 0.052 0.000 2.617 100 V HA 0.127 4.286 4.120 0.065 0.000 0.304 100 V C 1.184 177.294 176.094 0.027 0.000 1.040 100 V CA 1.691 64.015 62.300 0.039 0.000 1.149 100 V CB 0.348 32.192 31.823 0.035 0.000 0.914 100 V HN 1.140 nan 8.190 nan 0.000 0.487 101 G N 3.958 112.770 108.800 0.020 0.000 2.213 101 G HA2 -0.138 3.861 3.960 0.065 0.000 0.236 101 G HA3 -0.138 3.861 3.960 0.065 0.000 0.236 101 G C 0.708 175.603 174.900 -0.009 0.000 0.991 101 G CA 0.064 45.173 45.100 0.015 0.000 0.629 101 G HN 1.605 nan 8.290 nan 0.000 0.517 102 G N -0.123 108.659 108.800 -0.031 0.000 4.424 102 G HA2 0.524 4.523 3.960 0.065 0.000 0.287 102 G HA3 0.524 4.523 3.960 0.065 0.000 0.287 102 G C 0.195 174.981 174.900 -0.190 0.000 1.023 102 G CA -0.207 44.835 45.100 -0.096 0.000 0.790 102 G HN 0.537 nan 8.290 nan 0.000 0.468 103 I N 2.207 122.708 120.570 -0.115 0.000 2.363 103 I HA 0.193 4.403 4.170 0.065 0.000 0.292 103 I C 0.549 176.518 176.117 -0.247 0.000 1.075 103 I CA -0.022 61.193 61.300 -0.141 0.000 1.333 103 I CB 1.331 39.350 38.000 0.031 0.000 1.415 103 I HN 0.054 nan 8.210 nan 0.000 0.502 104 S N 8.307 123.672 115.700 -0.558 0.000 2.586 104 S HA 0.361 4.870 4.470 0.065 0.000 0.274 104 S C -1.181 173.372 174.600 -0.079 0.000 1.281 104 S CA -1.554 56.446 58.200 -0.334 0.000 1.035 104 S CB 1.130 64.029 63.200 -0.502 0.000 0.962 104 S HN 0.454 nan 8.310 nan 0.000 0.512 105 P HA 0.059 nan 4.420 nan 0.000 0.230 105 P C -0.219 177.084 177.300 0.004 0.000 1.158 105 P CA 0.352 63.448 63.100 -0.006 0.000 0.769 105 P CB 0.118 31.802 31.700 -0.026 0.000 0.807 106 L N -0.565 120.661 121.223 0.005 0.000 2.325 106 L HA 0.510 4.889 4.340 0.065 0.000 0.278 106 L C 1.542 178.475 176.870 0.104 0.000 1.023 106 L CA 0.359 55.205 54.840 0.009 0.000 0.811 106 L CB 0.011 42.036 42.059 -0.056 0.000 1.249 106 L HN 0.241 nan 8.230 nan 0.000 0.431 107 G N 2.018 110.855 108.800 0.062 0.000 2.179 107 G HA2 -0.278 3.721 3.960 0.065 0.000 0.257 107 G HA3 -0.278 3.721 3.960 0.065 0.000 0.257 107 G C 0.414 175.336 174.900 0.037 0.000 1.010 107 G CA 0.149 45.286 45.100 0.063 0.000 0.736 107 G HN 0.618 nan 8.290 nan 0.000 0.513 108 Q N -0.368 119.465 119.800 0.055 0.000 2.392 108 Q HA 0.296 4.675 4.340 0.065 0.000 0.262 108 Q C 1.521 177.453 176.000 -0.114 0.000 1.003 108 Q CA 0.012 55.778 55.803 -0.061 0.000 0.888 108 Q CB 0.690 29.438 28.738 0.016 0.000 1.260 108 Q HN 0.259 nan 8.270 nan 0.000 0.435 109 K N 1.133 121.429 120.400 -0.173 0.000 2.057 109 K HA -0.088 4.271 4.320 0.065 0.000 0.207 109 K C -0.028 176.525 176.600 -0.079 0.000 1.049 109 K CA 1.189 57.399 56.287 -0.128 0.000 0.931 109 K CB 0.148 32.565 32.500 -0.138 0.000 0.714 109 K HN 0.392 nan 8.250 nan 0.000 0.440 110 K N 1.844 122.204 120.400 -0.067 0.000 2.265 110 K HA 0.252 4.611 4.320 0.065 0.000 0.267 110 K C -0.292 176.285 176.600 -0.039 0.000 0.994 110 K CA -0.297 55.963 56.287 -0.046 0.000 0.860 110 K CB 1.423 33.901 32.500 -0.036 0.000 1.099 110 K HN -0.006 nan 8.250 nan 0.000 0.448 111 R N 1.283 121.761 120.500 -0.037 0.000 2.370 111 R HA 0.210 4.589 4.340 0.065 0.000 0.309 111 R C 0.524 176.800 176.300 -0.041 0.000 1.059 111 R CA -0.376 55.701 56.100 -0.038 0.000 0.981 111 R CB 0.422 30.700 30.300 -0.037 0.000 0.972 111 R HN 0.509 nan 8.270 nan 0.000 0.437 112 V N -0.547 119.337 119.914 -0.050 0.000 3.113 112 V HA 0.461 4.620 4.120 0.065 0.000 0.316 112 V C -0.233 175.806 176.094 -0.090 0.000 1.125 112 V CA -1.509 60.756 62.300 -0.060 0.000 1.026 112 V CB 1.829 33.620 31.823 -0.053 0.000 1.080 112 V HN 0.754 nan 8.190 nan 0.000 0.444 113 K N 0.829 121.169 120.400 -0.101 0.000 2.489 113 K HA 0.320 4.680 4.320 0.065 0.000 0.278 113 K C -0.358 176.107 176.600 -0.225 0.000 1.000 113 K CA 0.327 56.532 56.287 -0.136 0.000 1.012 113 K CB 0.074 32.506 32.500 -0.114 0.000 0.903 113 K HN 0.781 nan 8.250 nan 0.000 0.485 114 T N 2.144 116.555 114.554 -0.237 0.000 2.876 114 T HA 0.411 4.801 4.350 0.065 0.000 0.289 114 T C -1.003 173.500 174.700 -0.329 0.000 1.014 114 T CA -0.847 61.065 62.100 -0.313 0.000 0.986 114 T CB 1.754 70.492 68.868 -0.218 0.000 1.021 114 T HN 0.440 nan 8.240 nan 0.000 0.458 115 V N 3.727 123.395 119.914 -0.409 0.000 2.577 115 V HA 0.538 4.697 4.120 0.065 0.000 0.303 115 V C -0.548 175.491 176.094 -0.092 0.000 1.042 115 V CA -0.823 61.334 62.300 -0.238 0.000 0.872 115 V CB 1.624 33.400 31.823 -0.079 0.000 0.998 115 V HN 0.797 nan 8.190 nan 0.000 0.423 116 I N 3.666 124.160 120.570 -0.128 0.000 2.412 116 I HA 0.355 4.564 4.170 0.065 0.000 0.296 116 I C 0.594 176.840 176.117 0.215 0.000 0.987 116 I CA -0.341 60.964 61.300 0.008 0.000 1.180 116 I CB 1.403 39.280 38.000 -0.205 0.000 1.340 116 I HN 0.658 nan 8.210 nan 0.000 0.455 117 N N 3.094 122.005 118.700 0.351 0.000 2.454 117 N HA -0.048 4.732 4.740 0.065 0.000 0.254 117 N C 1.035 176.798 175.510 0.422 0.000 1.228 117 N CA 0.052 53.313 53.050 0.352 0.000 0.900 117 N CB 0.934 39.616 38.487 0.325 0.000 1.089 117 N HN 0.745 nan 8.380 nan 0.000 0.449 118 S N 1.118 117.014 115.700 0.327 0.000 2.481 118 S HA -0.136 4.373 4.470 0.065 0.000 0.231 118 S C 1.792 176.509 174.600 0.196 0.000 0.996 118 S CA 1.256 59.633 58.200 0.295 0.000 0.942 118 S CB -0.514 62.803 63.200 0.195 0.000 0.768 118 S HN 0.812 nan 8.310 nan 0.000 0.520 119 T N -0.213 114.481 114.554 0.233 0.000 3.051 119 T HA 0.234 4.623 4.350 0.065 0.000 0.269 119 T C 1.836 176.760 174.700 0.373 0.000 1.127 119 T CA 0.679 62.910 62.100 0.218 0.000 1.107 119 T CB -0.567 68.437 68.868 0.227 0.000 0.898 119 T HN 0.466 nan 8.240 nan 0.000 0.517 120 A N 2.203 125.313 122.820 0.484 0.000 1.958 120 A HA 0.010 4.370 4.320 0.065 0.000 0.221 120 A C 2.255 179.955 177.584 0.193 0.000 1.178 120 A CA 1.489 53.760 52.037 0.390 0.000 0.642 120 A CB -0.973 18.120 19.000 0.155 0.000 0.816 120 A HN 0.620 nan 8.150 nan 0.000 0.453 121 L N 0.123 121.318 121.223 -0.047 0.000 2.622 121 L HA -0.095 4.284 4.340 0.065 0.000 0.233 121 L C 1.761 178.524 176.870 -0.178 0.000 1.156 121 L CA 0.436 55.153 54.840 -0.205 0.000 0.866 121 L CB -0.524 41.311 42.059 -0.373 0.000 0.980 121 L HN 0.468 nan 8.230 nan 0.000 0.448 122 E N 0.295 120.343 120.200 -0.254 0.000 2.418 122 E HA -0.035 4.355 4.350 0.065 0.000 0.197 122 E C 0.072 176.274 176.600 -0.663 0.000 1.026 122 E CA 0.648 56.723 56.400 -0.542 0.000 0.862 122 E CB 0.018 29.204 29.700 -0.856 0.000 0.799 122 E HN 0.347 nan 8.360 nan 0.000 0.518 123 F N 0.768 120.726 119.950 0.013 0.000 2.492 123 F HA 0.214 4.781 4.527 0.068 0.000 0.327 123 F C 1.576 177.374 175.800 -0.003 0.000 1.079 123 F CA -0.988 57.028 58.000 0.027 0.000 0.967 123 F CB 1.401 40.444 39.000 0.072 0.000 1.169 123 F HN -0.318 nan 8.300 nan 0.000 0.472 124 E N 0.219 120.533 120.200 0.190 0.000 2.152 124 E HA -0.035 4.355 4.350 0.065 0.000 0.192 124 E C 0.619 177.271 176.600 0.086 0.000 0.983 124 E CA 1.095 57.552 56.400 0.096 0.000 0.818 124 E CB -0.160 29.584 29.700 0.074 0.000 0.758 124 E HN 0.701 nan 8.360 nan 0.000 0.467 125 T N -1.373 113.250 114.554 0.116 0.000 2.864 125 T HA 0.684 5.073 4.350 0.065 0.000 0.299 125 T C 0.059 174.767 174.700 0.014 0.000 1.166 125 T CA -1.060 61.053 62.100 0.023 0.000 1.007 125 T CB 1.869 70.706 68.868 -0.051 0.000 1.219 125 T HN 0.100 nan 8.240 nan 0.000 0.506 126 I N -1.755 118.760 120.570 -0.091 0.000 3.145 126 I HA 0.786 4.995 4.170 0.065 0.000 0.313 126 I C -1.777 174.272 176.117 -0.114 0.000 1.122 126 I CA -1.819 59.434 61.300 -0.079 0.000 0.987 126 I CB 1.995 39.806 38.000 -0.314 0.000 1.236 126 I HN 0.604 nan 8.210 nan 0.000 0.453 127 Y N 2.513 122.803 120.300 -0.015 0.000 2.352 127 Y HA 0.675 5.257 4.550 0.053 0.000 0.339 127 Y C 0.123 176.057 175.900 0.057 0.000 0.992 127 Y CA -0.712 57.395 58.100 0.012 0.000 1.100 127 Y CB 2.012 40.452 38.460 -0.032 0.000 1.192 127 Y HN 0.518 nan 8.280 nan 0.000 0.458 128 V N -0.538 119.463 119.914 0.145 0.000 3.074 128 V HA 0.670 4.829 4.120 0.065 0.000 0.314 128 V C 0.090 176.235 176.094 0.085 0.000 1.117 128 V CA -1.226 61.142 62.300 0.112 0.000 1.014 128 V CB 1.677 33.521 31.823 0.035 0.000 1.057 128 V HN 0.693 nan 8.190 nan 0.000 0.438 129 S N 1.136 116.862 115.700 0.042 0.000 2.558 129 S HA 0.324 4.833 4.470 0.065 0.000 0.288 129 S C 1.260 175.816 174.600 -0.073 0.000 1.318 129 S CA 0.395 58.591 58.200 -0.008 0.000 1.056 129 S CB 0.561 63.719 63.200 -0.070 0.000 0.853 129 S HN 1.736 nan 8.310 nan 0.000 0.505 130 G N 1.619 110.382 108.800 -0.062 0.000 3.141 130 G HA2 0.442 4.441 3.960 0.065 0.000 0.218 130 G HA3 0.442 4.441 3.960 0.065 0.000 0.218 130 G C 0.971 175.755 174.900 -0.194 0.000 1.170 130 G CA 0.165 45.205 45.100 -0.100 0.000 0.769 130 G HN 1.726 nan 8.290 nan 0.000 0.546 131 G N -0.074 108.515 108.800 -0.352 0.000 2.179 131 G HA2 -0.163 3.836 3.960 0.065 0.000 0.220 131 G HA3 -0.163 3.836 3.960 0.065 0.000 0.220 131 G C 0.142 174.904 174.900 -0.231 0.000 0.990 131 G CA 0.314 45.062 45.100 -0.586 0.000 0.646 131 G HN 1.140 nan 8.290 nan 0.000 0.517 132 K N -0.502 119.796 120.400 -0.169 0.000 2.546 132 K HA 0.689 5.049 4.320 0.065 0.000 0.264 132 K C -0.154 176.320 176.600 -0.210 0.000 0.937 132 K CA -1.185 55.015 56.287 -0.146 0.000 0.833 132 K CB 1.504 33.938 32.500 -0.110 0.000 1.378 132 K HN 0.122 nan 8.250 nan 0.000 0.432 133 R N 0.634 120.969 120.500 -0.275 0.000 2.537 133 R HA 0.100 4.479 4.340 0.065 0.000 0.281 133 R C 0.768 176.726 176.300 -0.569 0.000 0.988 133 R CA 2.134 58.031 56.100 -0.338 0.000 1.077 133 R CB 0.142 30.203 30.300 -0.399 0.000 0.932 133 R HN 1.062 nan 8.270 nan 0.000 0.409 134 G N 2.208 110.602 108.800 -0.676 0.000 2.175 134 G HA2 -0.245 3.754 3.960 0.065 0.000 0.244 134 G HA3 -0.245 3.754 3.960 0.065 0.000 0.244 134 G C -0.114 174.322 174.900 -0.773 0.000 0.982 134 G CA -0.433 43.931 45.100 -1.227 0.000 0.641 134 G HN 0.443 nan 8.290 nan 0.000 0.527 135 L N 0.735 121.764 121.223 -0.323 0.000 2.385 135 L HA 0.786 5.165 4.340 0.065 0.000 0.273 135 L C -0.220 176.729 176.870 0.132 0.000 0.990 135 L CA -0.805 54.007 54.840 -0.048 0.000 0.821 135 L CB 2.309 44.345 42.059 -0.040 0.000 1.279 135 L HN 0.152 nan 8.230 nan 0.000 0.412 136 S N 1.858 117.714 115.700 0.260 0.000 2.538 136 S HA 0.699 5.208 4.470 0.065 0.000 0.288 136 S C -1.048 173.731 174.600 0.298 0.000 1.108 136 S CA -0.446 57.936 58.200 0.303 0.000 0.971 136 S CB 1.945 65.392 63.200 0.413 0.000 1.041 136 S HN 0.263 nan 8.310 nan 0.000 0.483 137 V N 4.517 124.549 119.914 0.198 0.000 2.398 137 V HA 0.468 4.628 4.120 0.065 0.000 0.286 137 V C 0.142 176.270 176.094 0.058 0.000 1.026 137 V CA -0.594 61.803 62.300 0.161 0.000 0.868 137 V CB 1.398 33.233 31.823 0.020 0.000 0.982 137 V HN 0.903 nan 8.190 nan 0.000 0.443 138 E N 5.417 125.631 120.200 0.023 0.000 2.156 138 E HA 0.681 5.070 4.350 0.065 0.000 0.279 138 E C -1.269 175.277 176.600 -0.090 0.000 0.965 138 E CA -0.433 55.772 56.400 -0.325 0.000 0.789 138 E CB 1.607 31.053 29.700 -0.425 0.000 1.098 138 E HN 0.688 nan 8.360 nan 0.000 0.397 139 I N 2.836 123.331 120.570 -0.125 0.000 2.775 139 I HA 0.441 4.650 4.170 0.065 0.000 0.295 139 I C -1.153 174.939 176.117 -0.041 0.000 1.287 139 I CA -0.699 60.585 61.300 -0.027 0.000 1.029 139 I CB 1.768 39.764 38.000 -0.007 0.000 1.282 139 I HN 0.718 nan 8.210 nan 0.000 0.426 140 A N 8.678 131.497 122.820 -0.002 0.000 2.520 140 A HA 0.388 4.747 4.320 0.065 0.000 0.245 140 A C -1.925 175.671 177.584 0.020 0.000 1.072 140 A CA -0.886 51.156 52.037 0.008 0.000 0.761 140 A CB -0.244 18.767 19.000 0.020 0.000 1.004 140 A HN 0.628 nan 8.150 nan 0.000 0.499 141 P HA -0.178 nan 4.420 nan 0.000 0.217 141 P C 1.069 178.508 177.300 0.232 0.000 1.150 141 P CA 1.126 64.281 63.100 0.091 0.000 0.832 141 P CB 0.134 31.872 31.700 0.063 0.000 0.787 142 Q N -0.113 119.774 119.800 0.144 0.000 2.170 142 Q HA -0.141 4.238 4.340 0.065 0.000 0.203 142 Q C 1.702 177.781 176.000 0.131 0.000 0.976 142 Q CA 1.239 57.154 55.803 0.187 0.000 0.858 142 Q CB -0.677 28.104 28.738 0.071 0.000 0.907 142 Q HN 0.355 nan 8.270 nan 0.000 0.433 143 D N 0.508 120.953 120.400 0.075 0.000 2.123 143 D HA -0.112 4.567 4.640 0.065 0.000 0.200 143 D C 2.008 178.324 176.300 0.025 0.000 0.976 143 D CA 0.396 54.423 54.000 0.045 0.000 0.831 143 D CB -0.168 40.654 40.800 0.037 0.000 0.974 143 D HN 0.112 nan 8.370 nan 0.000 0.469 144 L N 1.112 122.348 121.223 0.021 0.000 2.012 144 L HA -0.145 4.234 4.340 0.065 0.000 0.210 144 L C 2.104 178.950 176.870 -0.041 0.000 1.073 144 L CA 2.000 56.827 54.840 -0.021 0.000 0.748 144 L CB -0.724 41.311 42.059 -0.040 0.000 0.891 144 L HN -0.023 nan 8.230 nan 0.000 0.431 145 A N -0.651 122.160 122.820 -0.016 0.000 1.898 145 A HA -0.250 4.110 4.320 0.065 0.000 0.216 145 A C 2.438 179.990 177.584 -0.054 0.000 1.181 145 A CA 1.859 53.830 52.037 -0.111 0.000 0.620 145 A CB -0.625 18.274 19.000 -0.168 0.000 0.819 145 A HN 0.529 nan 8.150 nan 0.000 0.442 146 K N -0.184 120.219 120.400 0.005 0.000 2.057 146 K HA -0.092 4.267 4.320 0.065 0.000 0.207 146 K C 1.686 178.275 176.600 -0.018 0.000 1.049 146 K CA 1.607 57.895 56.287 0.002 0.000 0.931 146 K CB -0.281 32.232 32.500 0.021 0.000 0.714 146 K HN 0.198 nan 8.250 nan 0.000 0.440 147 V N 1.426 121.326 119.914 -0.024 0.000 2.407 147 V HA -0.217 3.943 4.120 0.065 0.000 0.248 147 V C 2.036 178.103 176.094 -0.045 0.000 1.055 147 V CA 1.569 63.850 62.300 -0.033 0.000 1.049 147 V CB -0.324 31.475 31.823 -0.040 0.000 0.662 147 V HN 0.348 nan 8.190 nan 0.000 0.455 148 L N 0.055 121.241 121.223 -0.062 0.000 2.607 148 L HA 0.352 4.732 4.340 0.065 0.000 0.228 148 L C 1.617 178.437 176.870 -0.083 0.000 1.123 148 L CA 0.577 55.371 54.840 -0.076 0.000 0.890 148 L CB -0.453 41.546 42.059 -0.100 0.000 1.103 148 L HN 0.518 nan 8.230 nan 0.000 0.468 149 G N 1.622 110.378 108.800 -0.072 0.000 2.390 149 G HA2 -0.274 3.725 3.960 0.065 0.000 0.299 149 G HA3 -0.274 3.725 3.960 0.065 0.000 0.299 149 G C 0.397 175.232 174.900 -0.107 0.000 1.002 149 G CA 0.392 45.449 45.100 -0.070 0.000 0.979 149 G HN 0.500 nan 8.290 nan 0.000 0.513 150 A N -0.812 121.912 122.820 -0.160 0.000 2.304 150 A HA 0.755 5.114 4.320 0.065 0.000 0.271 150 A C 0.507 177.924 177.584 -0.280 0.000 1.091 150 A CA 0.041 51.935 52.037 -0.240 0.000 0.812 150 A CB 0.777 19.583 19.000 -0.323 0.000 1.056 150 A HN 0.589 nan 8.150 nan 0.000 0.489 151 E N -0.184 119.853 120.200 -0.271 0.000 2.222 151 E HA 0.563 4.952 4.350 0.065 0.000 0.267 151 E C -1.670 174.724 176.600 -0.344 0.000 0.963 151 E CA -0.485 55.786 56.400 -0.215 0.000 0.837 151 E CB 0.936 30.593 29.700 -0.071 0.000 1.183 151 E HN 0.475 nan 8.360 nan 0.000 0.403 152 F N 1.046 121.015 119.950 0.032 0.000 2.411 152 F HA 0.365 4.937 4.527 0.075 0.000 0.352 152 F C 0.082 175.920 175.800 0.064 0.000 1.123 152 F CA -0.189 57.842 58.000 0.052 0.000 1.044 152 F CB 1.991 41.016 39.000 0.042 0.000 1.135 152 F HN 0.171 nan 8.300 nan 0.000 0.461 153 T N 1.396 116.089 114.554 0.230 0.000 2.894 153 T HA 0.144 4.533 4.350 0.065 0.000 0.309 153 T C -1.540 173.263 174.700 0.171 0.000 1.208 153 T CA -0.896 61.308 62.100 0.173 0.000 1.016 153 T CB 1.904 70.858 68.868 0.142 0.000 1.192 153 T HN 0.394 nan 8.240 nan 0.000 0.491 154 D N 2.001 122.478 120.400 0.128 0.000 2.338 154 D HA 0.222 4.901 4.640 0.065 0.000 0.255 154 D C 0.854 177.205 176.300 0.085 0.000 1.237 154 D CA -0.392 53.671 54.000 0.106 0.000 0.883 154 D CB 0.116 40.962 40.800 0.075 0.000 1.087 154 D HN 0.594 nan 8.370 nan 0.000 0.485 155 I N 1.506 122.129 120.570 0.087 0.000 4.102 155 I HA 0.230 4.439 4.170 0.065 0.000 0.325 155 I C -0.325 175.788 176.117 -0.006 0.000 1.471 155 I CA -0.629 60.692 61.300 0.035 0.000 1.133 155 I CB 0.318 38.362 38.000 0.073 0.000 1.184 155 I HN 0.139 nan 8.210 nan 0.000 0.451 156 V N -2.583 117.342 119.914 0.017 0.000 3.019 156 V HA 0.605 4.764 4.120 0.065 0.000 0.317 156 V C -0.354 175.735 176.094 -0.009 0.000 1.094 156 V CA -0.578 61.721 62.300 -0.002 0.000 1.000 156 V CB 1.721 33.551 31.823 0.011 0.000 1.060 156 V HN -0.025 nan 8.190 nan 0.000 0.443 157 D N 1.541 121.930 120.400 -0.018 0.000 2.357 157 D HA 0.247 4.926 4.640 0.065 0.000 0.242 157 D C 0.346 176.641 176.300 -0.008 0.000 1.153 157 D CA -0.021 53.969 54.000 -0.017 0.000 0.918 157 D CB 0.798 41.585 40.800 -0.022 0.000 1.181 157 D HN 0.691 nan 8.370 nan 0.000 0.435 158 E N 0.000 120.196 120.200 -0.006 0.000 2.725 158 E HA 0.000 4.389 4.350 0.065 0.000 0.291 158 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 158 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440