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 2e6e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXXXXTIAHP DATA SEQUENCE VRAYPHPSPX XXPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLXXX DATA SEQUENCE XXXXXXXXXX XAAAKQGYLF GLSAAAFSVP LXXEVPDFAG 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 R N 1.815 122.372 120.500 0.095 0.000 2.474 2 R HA 0.867 5.207 4.340 -0.000 0.000 0.295 2 R C -1.278 175.072 176.300 0.083 0.000 0.980 2 R CA -0.572 55.588 56.100 0.100 0.000 0.934 2 R CB 1.901 32.388 30.300 0.312 0.000 1.101 2 R HN 0.683 nan 8.270 nan 0.000 0.469 3 I N 3.458 124.015 120.570 -0.021 0.000 2.466 3 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 3 I C -1.088 175.036 176.117 0.012 0.000 1.026 3 I CA -1.022 60.280 61.300 0.002 0.000 1.078 3 I CB 1.959 39.938 38.000 -0.036 0.000 1.249 3 I HN 0.269 nan 8.210 nan 0.000 0.429 4 L N 7.971 129.253 121.223 0.097 0.000 2.289 4 L HA 0.620 4.960 4.340 -0.000 0.000 0.285 4 L C -0.736 176.146 176.870 0.019 0.000 1.049 4 L CA -0.210 54.701 54.840 0.117 0.000 0.804 4 L CB 1.498 43.668 42.059 0.185 0.000 1.195 4 L HN 0.344 nan 8.230 nan 0.000 0.428 5 V N 4.771 124.652 119.914 -0.054 0.000 2.555 5 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 5 V C 0.095 176.108 176.094 -0.135 0.000 1.038 5 V CA -0.286 61.936 62.300 -0.130 0.000 0.887 5 V CB 1.672 33.331 31.823 -0.273 0.000 0.991 5 V HN 0.936 nan 8.190 nan 0.000 0.434 6 T N 3.788 118.273 114.554 -0.115 0.000 2.647 6 T HA 0.658 5.008 4.350 -0.000 0.000 0.295 6 T C -1.264 173.364 174.700 -0.120 0.000 1.126 6 T CA -0.231 61.802 62.100 -0.112 0.000 1.040 6 T CB 1.963 70.814 68.868 -0.028 0.000 1.472 6 T HN 1.084 nan 8.240 nan 0.000 0.500 7 N N -0.806 117.835 118.700 -0.098 0.000 3.261 7 N HA 0.344 5.084 4.740 -0.000 0.000 0.248 7 N C -0.832 174.651 175.510 -0.044 0.000 1.498 7 N CA -0.669 52.337 53.050 -0.074 0.000 0.884 7 N CB 0.679 39.094 38.487 -0.120 0.000 1.428 7 N HN 0.310 nan 8.380 nan 0.000 0.517 8 D N -0.615 119.773 120.400 -0.021 0.000 2.277 8 D HA 0.012 4.652 4.640 -0.000 0.000 0.209 8 D C 0.305 176.603 176.300 -0.003 0.000 0.970 8 D CA 0.886 54.882 54.000 -0.006 0.000 0.874 8 D CB -0.117 40.688 40.800 0.008 0.000 0.982 8 D HN 0.463 nan 8.370 nan 0.000 0.504 9 D N 0.311 120.710 120.400 -0.002 0.000 2.363 9 D HA 0.204 4.844 4.640 -0.000 0.000 0.220 9 D C 1.250 177.554 176.300 0.007 0.000 0.994 9 D CA 0.763 54.773 54.000 0.016 0.000 0.890 9 D CB 0.416 41.238 40.800 0.036 0.000 0.906 9 D HN 0.217 nan 8.370 nan 0.000 0.530 10 G N 0.833 109.610 108.800 -0.039 0.000 2.699 10 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.686 10 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.686 10 G C 0.536 175.354 174.900 -0.137 0.000 1.301 10 G CA -0.357 44.698 45.100 -0.075 0.000 0.816 10 G HN 0.157 nan 8.290 nan 0.000 0.595 11 I N -0.022 120.391 120.570 -0.262 0.000 2.623 11 I HA -0.102 4.068 4.170 -0.000 0.000 0.261 11 I C 1.854 177.867 176.117 -0.175 0.000 1.204 11 I CA 1.805 62.886 61.300 -0.365 0.000 1.444 11 I CB -0.141 37.455 38.000 -0.675 0.000 1.094 11 I HN 0.524 nan 8.210 nan 0.000 0.451 12 Y N -1.383 118.988 120.300 0.117 0.000 2.485 12 Y HA 0.273 4.823 4.550 -0.000 0.000 0.260 12 Y C 1.356 177.360 175.900 0.172 0.000 1.173 12 Y CA -0.497 57.717 58.100 0.189 0.000 1.252 12 Y CB 0.159 38.699 38.460 0.133 0.000 1.123 12 Y HN -0.014 nan 8.280 nan 0.000 0.524 13 S N 1.444 117.275 115.700 0.218 0.000 2.523 13 S HA 0.126 4.596 4.470 -0.000 0.000 0.275 13 S C -1.667 173.017 174.600 0.140 0.000 1.281 13 S CA -1.449 56.840 58.200 0.149 0.000 1.050 13 S CB 1.013 64.246 63.200 0.054 0.000 0.937 13 S HN 0.029 nan 8.310 nan 0.000 0.492 14 P HA 0.056 nan 4.420 nan 0.000 0.220 14 P C 1.544 178.595 177.300 -0.416 0.000 1.148 14 P CA 0.877 64.006 63.100 0.049 0.000 0.803 14 P CB -0.180 31.635 31.700 0.192 0.000 0.782 15 G N 0.506 109.044 108.800 -0.437 0.000 2.440 15 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 15 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 15 G C 1.455 176.073 174.900 -0.469 0.000 1.154 15 G CA 0.798 45.509 45.100 -0.647 0.000 0.767 15 G HN 0.260 nan 8.290 nan 0.000 0.552 16 L N -0.564 120.430 121.223 -0.381 0.000 1.989 16 L HA -0.004 4.336 4.340 -0.000 0.000 0.211 16 L C 2.600 179.081 176.870 -0.649 0.000 1.071 16 L CA 1.832 56.348 54.840 -0.540 0.000 0.749 16 L CB -0.642 40.984 42.059 -0.722 0.000 0.890 16 L HN 0.414 nan 8.230 nan 0.000 0.431 17 W N -0.517 120.621 121.300 -0.271 0.000 2.402 17 W HA -0.037 4.623 4.660 -0.000 0.000 0.286 17 W C 2.544 178.902 176.519 -0.269 0.000 1.221 17 W CA 1.044 58.231 57.345 -0.263 0.000 1.257 17 W CB -0.633 28.749 29.460 -0.130 0.000 1.120 17 W HN 0.300 nan 8.180 nan 0.000 0.551 18 A N 0.256 122.952 122.820 -0.206 0.000 1.877 18 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 18 A C 2.003 179.479 177.584 -0.180 0.000 1.186 18 A CA 1.395 53.302 52.037 -0.217 0.000 0.620 18 A CB -1.007 17.676 19.000 -0.529 0.000 0.822 18 A HN 0.307 nan 8.150 nan 0.000 0.443 19 L N -0.848 120.207 121.223 -0.279 0.000 2.056 19 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 19 L C 2.990 179.693 176.870 -0.278 0.000 1.078 19 L CA 1.446 56.108 54.840 -0.296 0.000 0.749 19 L CB -0.622 41.233 42.059 -0.339 0.000 0.901 19 L HN 0.470 nan 8.230 nan 0.000 0.433 20 A N -0.545 122.050 122.820 -0.374 0.000 1.883 20 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 20 A C 2.216 179.624 177.584 -0.292 0.000 1.186 20 A CA 1.851 53.571 52.037 -0.529 0.000 0.624 20 A CB -0.575 17.823 19.000 -1.004 0.000 0.822 20 A HN 0.457 nan 8.150 nan 0.000 0.444 21 E N 0.298 120.457 120.200 -0.069 0.000 2.072 21 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 21 E C 2.222 178.903 176.600 0.135 0.000 0.985 21 E CA 1.321 57.861 56.400 0.232 0.000 0.801 21 E CB -0.372 29.475 29.700 0.245 0.000 0.750 21 E HN 0.460 nan 8.360 nan 0.000 0.452 22 A N 1.185 124.037 122.820 0.053 0.000 1.902 22 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 22 A C 2.421 180.120 177.584 0.191 0.000 1.181 22 A CA 2.035 54.127 52.037 0.092 0.000 0.623 22 A CB -0.654 18.364 19.000 0.029 0.000 0.818 22 A HN 0.337 nan 8.150 nan 0.000 0.443 23 A N 0.400 123.277 122.820 0.096 0.000 1.969 23 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 23 A C 2.422 180.132 177.584 0.209 0.000 1.169 23 A CA 2.067 54.196 52.037 0.155 0.000 0.635 23 A CB -0.908 18.077 19.000 -0.025 0.000 0.810 23 A HN 1.005 nan 8.150 nan 0.000 0.445 24 S N -0.737 115.063 115.700 0.167 0.000 2.442 24 S HA -0.188 4.282 4.470 -0.000 0.000 0.236 24 S C 1.640 176.282 174.600 0.071 0.000 1.007 24 S CA 1.235 59.529 58.200 0.158 0.000 0.965 24 S CB -0.371 62.993 63.200 0.274 0.000 0.773 24 S HN 0.529 nan 8.310 nan 0.000 0.504 25 Q N 0.068 119.881 119.800 0.022 0.000 2.437 25 Q HA 0.145 4.485 4.340 -0.000 0.000 0.210 25 Q C 0.793 176.582 176.000 -0.351 0.000 0.972 25 Q CA 0.891 56.565 55.803 -0.214 0.000 0.903 25 Q CB -0.483 28.012 28.738 -0.406 0.000 0.967 25 Q HN 0.777 nan 8.270 nan 0.000 0.486 26 F N -1.197 118.758 119.950 0.008 0.000 2.704 26 F HA 0.392 4.919 4.527 -0.000 0.000 0.304 26 F C 1.240 177.044 175.800 0.008 0.000 1.094 26 F CA 0.354 58.362 58.000 0.013 0.000 1.275 26 F CB 1.074 40.088 39.000 0.024 0.000 1.073 26 F HN 0.010 nan 8.300 nan 0.000 0.586 27 G N -0.262 108.619 108.800 0.135 0.000 2.323 27 G HA2 0.116 4.076 3.960 -0.000 0.000 0.291 27 G HA3 0.116 4.076 3.960 -0.000 0.000 0.291 27 G C -1.628 173.263 174.900 -0.016 0.000 1.278 27 G CA -0.995 44.141 45.100 0.059 0.000 0.860 27 G HN -0.108 nan 8.290 nan 0.000 0.504 28 E N -0.204 119.939 120.200 -0.094 0.000 2.152 28 E HA 0.447 4.797 4.350 -0.000 0.000 0.285 28 E C -0.526 175.751 176.600 -0.538 0.000 1.043 28 E CA -0.498 55.746 56.400 -0.259 0.000 0.839 28 E CB 1.477 31.034 29.700 -0.238 0.000 1.069 28 E HN 0.727 nan 8.360 nan 0.000 0.399 29 V N 5.975 125.618 119.914 -0.453 0.000 2.417 29 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 29 V C -1.347 174.387 176.094 -0.600 0.000 1.024 29 V CA -0.492 61.518 62.300 -0.484 0.000 0.861 29 V CB 0.499 32.222 31.823 -0.167 0.000 0.985 29 V HN 0.489 nan 8.190 nan 0.000 0.436 30 F N 4.892 124.703 119.950 -0.231 0.000 2.458 30 F HA 0.779 5.306 4.527 -0.000 0.000 0.330 30 F C 0.207 175.750 175.800 -0.428 0.000 1.082 30 F CA -0.894 56.738 58.000 -0.614 0.000 0.995 30 F CB 1.921 40.179 39.000 -1.236 0.000 1.170 30 F HN 0.322 nan 8.300 nan 0.000 0.478 31 V N 1.539 121.359 119.914 -0.156 0.000 2.680 31 V HA 0.897 5.017 4.120 -0.000 0.000 0.309 31 V C -0.637 175.641 176.094 0.306 0.000 1.052 31 V CA -0.924 61.361 62.300 -0.026 0.000 0.908 31 V CB 1.639 33.346 31.823 -0.192 0.000 1.001 31 V HN 0.963 nan 8.190 nan 0.000 0.431 32 A N 3.167 126.104 122.820 0.194 0.000 2.456 32 A HA 0.962 5.282 4.320 -0.000 0.000 0.288 32 A C -0.636 176.973 177.584 0.041 0.000 1.042 32 A CA 0.081 52.260 52.037 0.236 0.000 0.738 32 A CB 1.560 20.733 19.000 0.289 0.000 1.266 32 A HN 1.669 nan 8.150 nan 0.000 0.407 33 A N 3.330 126.145 122.820 -0.009 0.000 2.587 33 A HA 1.003 5.323 4.320 -0.000 0.000 0.293 33 A C -3.247 174.295 177.584 -0.071 0.000 1.087 33 A CA -1.719 50.268 52.037 -0.083 0.000 0.692 33 A CB 1.437 20.320 19.000 -0.196 0.000 1.291 33 A HN 0.508 nan 8.150 nan 0.000 0.407 34 P HA 0.145 nan 4.420 nan 0.000 0.269 34 P C -0.433 176.825 177.300 -0.071 0.000 1.215 34 P CA 0.379 63.455 63.100 -0.040 0.000 0.780 34 P CB 0.525 32.213 31.700 -0.020 0.000 0.898 35 D N -0.791 119.593 120.400 -0.027 0.000 2.328 35 D HA 0.018 4.658 4.640 -0.000 0.000 0.226 35 D C 0.388 176.711 176.300 0.038 0.000 1.066 35 D CA 0.048 54.031 54.000 -0.028 0.000 0.861 35 D CB -0.139 40.697 40.800 0.060 0.000 0.912 35 D HN 0.408 nan 8.370 nan 0.000 0.521 47 I N 1.741 122.384 120.570 0.123 0.000 2.793 47 I HA 0.744 4.914 4.170 -0.000 0.000 0.313 47 I C 0.719 176.939 176.117 0.171 0.000 0.998 47 I CA -1.596 59.767 61.300 0.106 0.000 1.140 47 I CB 1.082 39.124 38.000 0.071 0.000 1.327 47 I HN 0.171 nan 8.210 nan 0.000 0.491 48 A N 2.786 125.647 122.820 0.068 0.000 2.565 48 A HA 0.221 4.541 4.320 -0.000 0.000 0.237 48 A C -0.480 177.137 177.584 0.055 0.000 1.053 48 A CA 0.513 52.543 52.037 -0.012 0.000 0.755 48 A CB -0.721 18.256 19.000 -0.037 0.000 0.980 48 A HN 0.922 nan 8.150 nan 0.000 0.506 49 H N 0.685 119.744 119.070 -0.019 0.000 2.974 49 H HA 0.691 5.247 4.556 0.000 0.000 0.366 49 H C -2.845 172.466 175.328 -0.029 0.000 1.155 49 H CA -1.970 54.067 56.048 -0.018 0.000 1.186 49 H CB 0.459 30.215 29.762 -0.011 0.000 1.799 49 H HN 0.509 nan 8.280 nan 0.000 0.541 50 P HA 0.192 nan 4.420 nan 0.000 0.268 50 P C -0.849 176.459 177.300 0.015 0.000 1.205 50 P CA -0.401 62.691 63.100 -0.014 0.000 0.771 50 P CB 1.365 33.071 31.700 0.011 0.000 0.858 51 V N 4.127 124.010 119.914 -0.052 0.000 2.612 51 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 51 V C 0.266 176.294 176.094 -0.109 0.000 1.059 51 V CA -0.729 61.543 62.300 -0.047 0.000 0.886 51 V CB 1.976 33.760 31.823 -0.065 0.000 1.007 51 V HN 0.542 nan 8.190 nan 0.000 0.426 52 R N 2.551 122.980 120.500 -0.120 0.000 2.540 52 R HA 0.892 5.232 4.340 -0.000 0.000 0.287 52 R C -0.407 175.633 176.300 -0.434 0.000 0.980 52 R CA -0.393 55.547 56.100 -0.267 0.000 0.966 52 R CB 2.012 32.207 30.300 -0.175 0.000 1.106 52 R HN 0.845 nan 8.270 nan 0.000 0.480 53 A N 2.593 125.017 122.820 -0.660 0.000 2.459 53 A HA 0.624 4.944 4.320 -0.000 0.000 0.296 53 A C -1.757 175.518 177.584 -0.516 0.000 1.039 53 A CA -0.682 51.055 52.037 -0.500 0.000 0.698 53 A CB 0.986 19.823 19.000 -0.272 0.000 1.261 53 A HN 0.670 nan 8.150 nan 0.000 0.405 54 Y N 1.428 121.898 120.300 0.283 0.000 2.492 54 Y HA 0.604 5.154 4.550 -0.000 0.000 0.346 54 Y C -2.381 173.634 175.900 0.191 0.000 0.997 54 Y CA -2.827 55.429 58.100 0.260 0.000 1.025 54 Y CB 1.614 40.165 38.460 0.151 0.000 1.263 54 Y HN 0.507 nan 8.280 nan 0.000 0.454 55 P HA -0.078 nan 4.420 nan 0.000 0.264 55 P C -0.903 176.408 177.300 0.019 0.000 1.179 55 P CA 0.819 63.712 63.100 -0.345 0.000 0.763 55 P CB 0.966 32.530 31.700 -0.228 0.000 0.806 56 H N 3.031 122.055 119.070 -0.076 0.000 2.679 56 H HA 0.428 4.984 4.556 -0.000 0.000 0.360 56 H C -2.330 173.035 175.328 0.063 0.000 1.105 56 H CA -2.123 53.959 56.048 0.056 0.000 1.196 56 H CB 1.737 31.571 29.762 0.120 0.000 1.636 56 H HN 0.249 nan 8.280 nan 0.000 0.531 57 P HA 0.073 nan 4.420 nan 0.000 0.276 57 P C -0.504 176.705 177.300 -0.152 0.000 1.253 57 P CA -0.352 62.631 63.100 -0.195 0.000 0.766 57 P CB 0.834 32.404 31.700 -0.218 0.000 0.845 58 S N 5.253 120.868 115.700 -0.142 0.000 2.562 58 S HA 0.266 4.736 4.470 -0.000 0.000 0.281 58 S C -1.384 172.962 174.600 -0.423 0.000 1.333 58 S CA -0.899 57.084 58.200 -0.362 0.000 1.052 58 S CB -0.748 62.295 63.200 -0.262 0.000 0.884 58 S HN 0.390 nan 8.310 nan 0.000 0.506 64 H N 3.572 122.328 119.070 -0.524 0.000 2.668 64 H HA 0.406 4.962 4.556 -0.000 0.000 0.303 64 H C -1.199 173.864 175.328 -0.442 0.000 1.074 64 H CA 0.134 55.955 56.048 -0.379 0.000 1.406 64 H CB 0.442 30.094 29.762 -0.183 0.000 1.442 64 H HN 0.197 nan 8.280 nan 0.000 0.482 65 F N 5.886 125.601 119.950 -0.392 0.000 2.495 65 F HA 0.353 4.880 4.527 0.000 0.000 0.327 65 F C -2.025 173.659 175.800 -0.193 0.000 1.103 65 F CA -2.643 55.271 58.000 -0.144 0.000 0.949 65 F CB 1.426 40.495 39.000 0.116 0.000 1.142 65 F HN 0.466 nan 8.300 nan 0.000 0.457 66 P HA 0.394 nan 4.420 nan 0.000 0.276 66 P C -1.146 176.362 177.300 0.347 0.000 1.235 66 P CA -0.076 63.195 63.100 0.285 0.000 0.772 66 P CB 0.999 32.945 31.700 0.410 0.000 0.871 67 A N 3.189 126.237 122.820 0.380 0.000 2.549 67 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 67 A C -1.875 175.888 177.584 0.298 0.000 1.061 67 A CA -0.461 51.862 52.037 0.477 0.000 0.690 67 A CB 1.057 20.367 19.000 0.516 0.000 1.287 67 A HN 0.404 nan 8.150 nan 0.000 0.402 68 Y N 0.527 121.056 120.300 0.383 0.000 2.409 68 Y HA 0.591 5.141 4.550 -0.000 0.000 0.343 68 Y C 0.606 176.578 175.900 0.120 0.000 0.973 68 Y CA -0.459 57.773 58.100 0.220 0.000 1.064 68 Y CB 1.896 40.402 38.460 0.076 0.000 1.207 68 Y HN 0.774 nan 8.280 nan 0.000 0.452 69 R N 2.589 123.237 120.500 0.248 0.000 2.265 69 R HA 0.599 4.939 4.340 -0.000 0.000 0.314 69 R C -1.741 174.630 176.300 0.118 0.000 1.053 69 R CA -0.280 55.869 56.100 0.082 0.000 0.931 69 R CB 0.553 30.947 30.300 0.157 0.000 1.024 69 R HN 0.556 nan 8.270 nan 0.000 0.457 70 V N 5.755 125.693 119.914 0.040 0.000 2.487 70 V HA 0.321 4.441 4.120 -0.000 0.000 0.298 70 V C 0.135 176.236 176.094 0.010 0.000 1.028 70 V CA -0.793 61.509 62.300 0.004 0.000 0.860 70 V CB 1.581 33.403 31.823 -0.003 0.000 0.991 70 V HN 0.729 nan 8.190 nan 0.000 0.427 71 R N 3.369 123.870 120.500 0.001 0.000 2.891 71 R HA 0.574 4.914 4.340 -0.000 0.000 0.248 71 R C 0.231 176.546 176.300 0.025 0.000 1.439 71 R CA 0.446 56.570 56.100 0.041 0.000 1.288 71 R CB 0.013 30.362 30.300 0.082 0.000 1.212 71 R HN 1.012 nan 8.270 nan 0.000 0.605 72 G N 0.452 109.268 108.800 0.027 0.000 2.340 72 G HA2 0.067 4.027 3.960 -0.000 0.000 0.299 72 G HA3 0.067 4.027 3.960 -0.000 0.000 0.299 72 G C -0.728 174.188 174.900 0.026 0.000 1.291 72 G CA -0.458 44.664 45.100 0.037 0.000 0.841 72 G HN 0.338 nan 8.290 nan 0.000 0.500 73 T N -1.368 113.203 114.554 0.029 0.000 2.824 73 T HA 0.565 4.915 4.350 -0.000 0.000 0.277 73 T C -1.604 173.109 174.700 0.021 0.000 0.975 73 T CA -0.974 61.136 62.100 0.016 0.000 0.966 73 T CB 1.893 70.764 68.868 0.005 0.000 1.054 73 T HN 0.137 nan 8.240 nan 0.000 0.533 74 P HA 0.010 nan 4.420 nan 0.000 0.217 74 P C 1.629 178.948 177.300 0.031 0.000 1.150 74 P CA 1.379 64.487 63.100 0.013 0.000 0.832 74 P CB -0.350 31.353 31.700 0.005 0.000 0.787 75 A N 0.070 122.910 122.820 0.033 0.000 1.902 75 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 75 A C 1.990 179.632 177.584 0.097 0.000 1.181 75 A CA 2.055 54.122 52.037 0.049 0.000 0.623 75 A CB -1.432 17.588 19.000 0.033 0.000 0.818 75 A HN 0.093 nan 8.150 nan 0.000 0.443 76 D N -0.212 120.247 120.400 0.098 0.000 2.123 76 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 76 D C 2.057 178.395 176.300 0.062 0.000 0.992 76 D CA 1.556 55.619 54.000 0.104 0.000 0.833 76 D CB -0.721 40.143 40.800 0.107 0.000 0.954 76 D HN 0.484 nan 8.370 nan 0.000 0.455 77 C N 0.316 119.646 119.300 0.051 0.000 2.429 77 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 77 C C 2.963 177.999 174.990 0.077 0.000 1.262 77 C CA 0.070 59.115 59.018 0.044 0.000 1.733 77 C CB -0.898 26.865 27.740 0.038 0.000 2.010 77 C HN 0.169 nan 8.230 nan 0.000 0.483 78 V N 1.589 121.568 119.914 0.109 0.000 2.255 78 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 78 V C 2.772 178.977 176.094 0.185 0.000 1.051 78 V CA 2.378 64.776 62.300 0.163 0.000 1.018 78 V CB -1.321 30.619 31.823 0.193 0.000 0.641 78 V HN 0.604 nan 8.190 nan 0.000 0.445 79 A N -0.595 122.348 122.820 0.206 0.000 1.933 79 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 79 A C 2.208 179.783 177.584 -0.015 0.000 1.175 79 A CA 1.545 53.644 52.037 0.103 0.000 0.628 79 A CB -0.455 18.616 19.000 0.118 0.000 0.814 79 A HN 0.395 nan 8.150 nan 0.000 0.444 80 L N -0.644 120.561 121.223 -0.030 0.000 2.072 80 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 80 L C 2.728 179.518 176.870 -0.133 0.000 1.079 80 L CA 1.975 56.750 54.840 -0.108 0.000 0.752 80 L CB -1.889 40.077 42.059 -0.155 0.000 0.906 80 L HN 0.459 nan 8.230 nan 0.000 0.436 81 G N 0.029 108.803 108.800 -0.043 0.000 2.491 81 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 81 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 81 G C 1.711 176.637 174.900 0.044 0.000 1.180 81 G CA 0.803 45.937 45.100 0.057 0.000 0.774 81 G HN 0.336 nan 8.290 nan 0.000 0.562 82 L N -0.504 120.744 121.223 0.043 0.000 2.046 82 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 82 L C 2.642 179.456 176.870 -0.093 0.000 1.077 82 L CA 1.578 56.416 54.840 -0.003 0.000 0.747 82 L CB -0.606 41.437 42.059 -0.027 0.000 0.896 82 L HN 0.305 nan 8.230 nan 0.000 0.432 83 H N 0.191 119.153 119.070 -0.180 0.000 2.353 83 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 83 H C 2.099 177.268 175.328 -0.266 0.000 1.090 83 H CA 1.654 57.574 56.048 -0.214 0.000 1.327 83 H CB 0.111 29.738 29.762 -0.225 0.000 1.383 83 H HN 0.155 nan 8.280 nan 0.000 0.508 84 L N -1.330 119.651 121.223 -0.404 0.000 2.307 84 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 84 L C 0.347 176.846 176.870 -0.618 0.000 1.099 84 L CA 0.290 54.746 54.840 -0.639 0.000 0.816 84 L CB 0.273 41.679 42.059 -1.088 0.000 0.952 84 L HN 0.182 nan 8.230 nan 0.000 0.455 85 F N 0.209 119.988 119.950 -0.285 0.000 2.879 85 F HA 0.470 4.997 4.527 -0.000 0.000 0.354 85 F C 1.335 176.861 175.800 -0.457 0.000 1.291 85 F CA -0.747 56.974 58.000 -0.465 0.000 1.238 85 F CB -0.481 38.186 39.000 -0.555 0.000 1.005 85 F HN 0.018 nan 8.300 nan 0.000 0.508 86 G N 2.299 110.990 108.800 -0.181 0.000 2.546 86 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.346 86 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.346 86 G C -2.369 172.495 174.900 -0.060 0.000 1.334 86 G CA -0.692 44.325 45.100 -0.138 0.000 0.925 86 G HN 0.246 nan 8.290 nan 0.000 0.537 87 P HA 0.490 nan 4.420 nan 0.000 0.274 87 P C -0.148 177.220 177.300 0.112 0.000 1.237 87 P CA 0.699 63.819 63.100 0.033 0.000 0.793 87 P CB 1.487 33.202 31.700 0.024 0.000 0.977 88 V N -1.633 118.356 119.914 0.126 0.000 3.147 88 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 88 V C 0.000 176.158 176.094 0.107 0.000 1.209 88 V CA -0.590 61.814 62.300 0.172 0.000 1.023 88 V CB 1.863 33.815 31.823 0.215 0.000 1.059 88 V HN 0.302 nan 8.190 nan 0.000 0.435 89 D N 1.414 121.871 120.400 0.095 0.000 2.346 89 D HA 0.352 4.992 4.640 -0.000 0.000 0.206 89 D C -0.048 176.272 176.300 0.033 0.000 1.001 89 D CA 0.778 54.814 54.000 0.060 0.000 0.871 89 D CB 0.677 41.518 40.800 0.069 0.000 0.943 89 D HN 0.476 nan 8.370 nan 0.000 0.518 90 L N 0.458 121.713 121.223 0.053 0.000 2.464 90 L HA 0.435 4.775 4.340 -0.000 0.000 0.266 90 L C -1.679 175.226 176.870 0.059 0.000 0.965 90 L CA -0.900 53.961 54.840 0.035 0.000 0.833 90 L CB 2.153 44.252 42.059 0.067 0.000 1.296 90 L HN -0.306 nan 8.230 nan 0.000 0.405 91 V N 6.088 126.034 119.914 0.052 0.000 2.370 91 V HA 0.525 4.645 4.120 -0.000 0.000 0.283 91 V C -0.175 175.970 176.094 0.085 0.000 1.023 91 V CA -0.424 61.920 62.300 0.074 0.000 0.857 91 V CB 1.451 33.325 31.823 0.084 0.000 0.985 91 V HN 0.605 nan 8.190 nan 0.000 0.443 92 L N 3.720 124.988 121.223 0.075 0.000 2.346 92 L HA 0.680 5.020 4.340 -0.000 0.000 0.274 92 L C -0.058 176.853 176.870 0.069 0.000 1.007 92 L CA -0.295 54.611 54.840 0.110 0.000 0.818 92 L CB 2.162 44.260 42.059 0.065 0.000 1.284 92 L HN 0.632 nan 8.230 nan 0.000 0.424 93 S N 1.231 117.002 115.700 0.118 0.000 2.561 93 S HA 0.927 5.397 4.470 -0.000 0.000 0.303 93 S C -0.315 174.345 174.600 0.100 0.000 1.110 93 S CA 0.214 58.451 58.200 0.062 0.000 1.034 93 S CB 1.493 64.726 63.200 0.055 0.000 1.010 93 S HN 1.031 nan 8.310 nan 0.000 0.482 94 G N 1.965 110.773 108.800 0.013 0.000 2.346 94 G HA2 0.108 4.068 3.960 -0.000 0.000 0.294 94 G HA3 0.108 4.068 3.960 -0.000 0.000 0.294 94 G C -1.441 173.401 174.900 -0.097 0.000 1.294 94 G CA -0.370 44.749 45.100 0.031 0.000 0.962 94 G HN 1.066 nan 8.290 nan 0.000 0.508 95 V N 2.089 121.955 119.914 -0.079 0.000 2.508 95 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 95 V C 0.224 176.382 176.094 0.106 0.000 1.041 95 V CA -0.788 61.569 62.300 0.095 0.000 1.016 95 V CB 0.986 32.938 31.823 0.214 0.000 0.984 95 V HN 0.573 nan 8.190 nan 0.000 0.478 96 N N 4.698 123.471 118.700 0.122 0.000 2.524 96 N HA 0.545 5.285 4.740 -0.000 0.000 0.283 96 N C -0.382 175.193 175.510 0.109 0.000 1.142 96 N CA -0.400 52.705 53.050 0.091 0.000 0.984 96 N CB 1.933 40.459 38.487 0.066 0.000 1.155 96 N HN 0.474 nan 8.380 nan 0.000 0.467 113 A N 0.670 123.488 122.820 -0.003 0.000 1.879 113 A HA -0.032 4.288 4.320 -0.000 0.000 0.222 113 A C 2.522 180.113 177.584 0.011 0.000 1.368 113 A CA 3.832 55.875 52.037 0.009 0.000 0.707 113 A CB -1.576 17.435 19.000 0.019 0.000 0.846 113 A HN 2.021 nan 8.150 nan 0.000 0.468 114 A N -1.384 121.449 122.820 0.021 0.000 1.908 114 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 114 A C 2.104 179.703 177.584 0.024 0.000 1.181 114 A CA 2.517 54.574 52.037 0.034 0.000 0.627 114 A CB -0.472 18.550 19.000 0.036 0.000 0.818 114 A HN 0.541 nan 8.150 nan 0.000 0.445 115 K N -0.960 119.438 120.400 -0.004 0.000 2.097 115 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 115 K C 2.308 178.876 176.600 -0.052 0.000 1.049 115 K CA 1.594 57.875 56.287 -0.009 0.000 0.933 115 K CB -0.164 32.319 32.500 -0.029 0.000 0.717 115 K HN 0.472 nan 8.250 nan 0.000 0.442 116 Q N -0.302 119.429 119.800 -0.115 0.000 2.050 116 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 116 Q C 1.930 177.696 176.000 -0.389 0.000 0.980 116 Q CA 2.162 57.782 55.803 -0.304 0.000 0.840 116 Q CB -0.807 27.814 28.738 -0.195 0.000 0.898 116 Q HN 0.337 nan 8.270 nan 0.000 0.424 117 G N -0.877 107.866 108.800 -0.095 0.000 2.421 117 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 117 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 117 G C 1.385 176.296 174.900 0.020 0.000 1.171 117 G CA 0.906 46.025 45.100 0.032 0.000 0.775 117 G HN 0.505 nan 8.290 nan 0.000 0.543 118 Y N 0.228 120.467 120.300 -0.103 0.000 2.200 118 Y HA -0.011 4.539 4.550 -0.000 0.000 0.290 118 Y C 2.468 178.311 175.900 -0.095 0.000 1.137 118 Y CA 0.827 58.872 58.100 -0.091 0.000 1.163 118 Y CB -0.061 38.349 38.460 -0.083 0.000 0.988 118 Y HN 0.097 nan 8.280 nan 0.000 0.518 119 L N -0.702 120.448 121.223 -0.122 0.000 2.353 119 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 119 L C 1.117 177.873 176.870 -0.191 0.000 1.133 119 L CA 1.469 56.185 54.840 -0.206 0.000 0.798 119 L CB -1.090 40.798 42.059 -0.286 0.000 0.922 119 L HN 0.206 nan 8.230 nan 0.000 0.445 120 F N -0.637 119.271 119.950 -0.070 0.000 2.692 120 F HA 0.387 4.914 4.527 0.000 0.000 0.303 120 F C 1.871 177.604 175.800 -0.112 0.000 1.114 120 F CA -0.013 57.946 58.000 -0.069 0.000 1.361 120 F CB -0.579 38.401 39.000 -0.035 0.000 1.063 120 F HN 0.159 nan 8.300 nan 0.000 0.550 121 G N -0.138 108.624 108.800 -0.062 0.000 2.176 121 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.253 121 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.253 121 G C 0.097 174.909 174.900 -0.147 0.000 0.979 121 G CA -0.193 44.816 45.100 -0.153 0.000 0.641 121 G HN 0.091 nan 8.290 nan 0.000 0.530 122 L N 1.061 122.234 121.223 -0.084 0.000 2.416 122 L HA 0.753 5.093 4.340 -0.000 0.000 0.262 122 L C 1.098 177.900 176.870 -0.113 0.000 1.093 122 L CA -0.609 54.193 54.840 -0.063 0.000 0.801 122 L CB 1.126 43.196 42.059 0.019 0.000 1.191 122 L HN 0.100 nan 8.230 nan 0.000 0.459 123 S N 0.174 115.760 115.700 -0.190 0.000 2.601 123 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 123 S C -0.212 174.202 174.600 -0.309 0.000 1.305 123 S CA -0.291 57.638 58.200 -0.452 0.000 1.022 123 S CB 1.338 63.965 63.200 -0.954 0.000 0.940 123 S HN 0.783 nan 8.310 nan 0.000 0.525 124 A N 1.091 123.735 122.820 -0.292 0.000 2.612 124 A HA 0.864 5.184 4.320 -0.000 0.000 0.293 124 A C -1.365 176.304 177.584 0.142 0.000 1.075 124 A CA -0.486 51.544 52.037 -0.011 0.000 0.680 124 A CB 1.212 20.245 19.000 0.055 0.000 1.279 124 A HN 1.156 nan 8.150 nan 0.000 0.411 125 A N -0.127 122.809 122.820 0.193 0.000 2.549 125 A HA 0.938 5.258 4.320 -0.000 0.000 0.297 125 A C -0.372 177.292 177.584 0.135 0.000 1.061 125 A CA 0.075 52.216 52.037 0.173 0.000 0.690 125 A CB 1.340 20.486 19.000 0.243 0.000 1.287 125 A HN 2.530 nan 8.150 nan 0.000 0.402 126 A N 0.844 123.669 122.820 0.009 0.000 2.337 126 A HA 0.853 5.173 4.320 -0.000 0.000 0.329 126 A C -1.353 176.196 177.584 -0.059 0.000 1.146 126 A CA -0.328 51.739 52.037 0.050 0.000 0.800 126 A CB 0.438 19.444 19.000 0.010 0.000 1.220 126 A HN 0.775 nan 8.150 nan 0.000 0.472 127 F N 1.058 121.023 119.950 0.024 0.000 2.493 127 F HA 0.634 5.161 4.527 -0.000 0.000 0.329 127 F C 0.614 176.433 175.800 0.032 0.000 1.126 127 F CA -0.070 57.950 58.000 0.033 0.000 0.937 127 F CB 2.452 41.478 39.000 0.043 0.000 1.146 127 F HN 0.473 nan 8.300 nan 0.000 0.442 128 S N 2.262 118.042 115.700 0.133 0.000 2.547 128 S HA 0.630 5.100 4.470 -0.000 0.000 0.281 128 S C -1.631 173.017 174.600 0.081 0.000 1.118 128 S CA -0.649 57.610 58.200 0.099 0.000 0.947 128 S CB 1.682 64.906 63.200 0.041 0.000 1.053 128 S HN 0.508 nan 8.310 nan 0.000 0.482 129 V N 6.864 126.829 119.914 0.084 0.000 2.293 129 V HA 0.609 4.729 4.120 -0.000 0.000 0.275 129 V C -2.494 173.605 176.094 0.008 0.000 1.021 129 V CA -2.242 60.081 62.300 0.039 0.000 0.815 129 V CB 1.218 33.065 31.823 0.041 0.000 1.025 129 V HN 0.732 nan 8.190 nan 0.000 0.448 130 P HA 0.284 nan 4.420 nan 0.000 0.271 130 P C -1.016 176.264 177.300 -0.034 0.000 1.233 130 P CA 0.021 63.108 63.100 -0.021 0.000 0.764 130 P CB 1.048 32.729 31.700 -0.031 0.000 0.825 135 V N 2.830 122.710 119.914 -0.057 0.000 2.567 135 V HA 0.484 4.604 4.120 -0.000 0.000 0.289 135 V C -2.000 174.005 176.094 -0.149 0.000 1.049 135 V CA -1.408 60.845 62.300 -0.079 0.000 0.969 135 V CB 1.390 33.185 31.823 -0.047 0.000 0.995 135 V HN 0.460 nan 8.190 nan 0.000 0.471 136 P HA 0.268 nan 4.420 nan 0.000 0.276 136 P C -1.498 175.515 177.300 -0.478 0.000 1.244 136 P CA -0.286 62.588 63.100 -0.378 0.000 0.801 136 P CB 0.986 32.379 31.700 -0.511 0.000 1.006 137 D N 0.926 121.117 120.400 -0.349 0.000 2.427 137 D HA 0.167 4.807 4.640 -0.000 0.000 0.226 137 D C 0.478 176.664 176.300 -0.189 0.000 1.076 137 D CA -0.662 53.211 54.000 -0.211 0.000 0.849 137 D CB -0.093 40.660 40.800 -0.077 0.000 1.052 137 D HN 0.136 nan 8.370 nan 0.000 0.515 138 F N 2.551 122.539 119.950 0.064 0.000 2.186 138 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 138 F C 2.545 178.394 175.800 0.081 0.000 1.090 138 F CA 0.890 58.935 58.000 0.075 0.000 1.307 138 F CB -0.118 38.926 39.000 0.075 0.000 1.019 138 F HN 0.519 nan 8.300 nan 0.000 0.489 139 A N 0.580 123.536 122.820 0.227 0.000 1.892 139 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 139 A C 2.515 180.181 177.584 0.138 0.000 1.188 139 A CA 1.985 54.115 52.037 0.155 0.000 0.631 139 A CB -1.649 17.416 19.000 0.109 0.000 0.822 139 A HN 0.413 nan 8.150 nan 0.000 0.447 140 G N -0.729 108.142 108.800 0.119 0.000 2.432 140 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 140 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 140 G C 1.441 176.479 174.900 0.230 0.000 1.135 140 G CA 0.973 46.153 45.100 0.133 0.000 0.767 140 G HN 0.446 nan 8.290 nan 0.000 0.550 141 L N -0.596 120.768 121.223 0.235 0.000 2.446 141 L HA 0.186 4.526 4.340 -0.000 0.000 0.219 141 L C 2.760 179.829 176.870 0.333 0.000 1.116 141 L CA 0.011 55.057 54.840 0.343 0.000 0.844 141 L CB -0.242 41.972 42.059 0.259 0.000 0.970 141 L HN 0.185 nan 8.230 nan 0.000 0.457 142 R N 1.132 121.773 120.500 0.234 0.000 2.112 142 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 142 R C -0.454 175.911 176.300 0.108 0.000 1.137 142 R CA 2.132 58.329 56.100 0.161 0.000 0.944 142 R CB -1.088 29.284 30.300 0.121 0.000 0.857 142 R HN 0.234 nan 8.270 nan 0.000 0.435 143 P HA -0.179 nan 4.420 nan 0.000 0.218 143 P C 0.590 177.778 177.300 -0.187 0.000 1.148 143 P CA 1.428 64.449 63.100 -0.132 0.000 0.822 143 P CB -0.334 31.207 31.700 -0.265 0.000 0.784 144 W N -0.459 120.897 121.300 0.093 0.000 2.418 144 W HA -0.067 4.593 4.660 0.000 0.000 0.292 144 W C 2.328 178.942 176.519 0.158 0.000 1.213 144 W CA -0.039 57.379 57.345 0.121 0.000 1.283 144 W CB -1.004 28.525 29.460 0.115 0.000 1.119 144 W HN -0.172 nan 8.180 nan 0.000 0.542 145 L N 0.050 121.469 121.223 0.327 0.000 2.046 145 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 145 L C 2.151 179.133 176.870 0.187 0.000 1.077 145 L CA 1.713 56.679 54.840 0.210 0.000 0.747 145 L CB -1.782 40.304 42.059 0.046 0.000 0.896 145 L HN 0.132 nan 8.230 nan 0.000 0.432 146 L N -0.864 120.471 121.223 0.185 0.000 1.994 146 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 146 L C 2.793 179.795 176.870 0.221 0.000 1.071 146 L CA 1.343 56.348 54.840 0.274 0.000 0.745 146 L CB -0.574 41.573 42.059 0.145 0.000 0.892 146 L HN 0.257 nan 8.230 nan 0.000 0.431 147 R N -0.138 120.412 120.500 0.084 0.000 2.083 147 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 147 R C 2.230 178.525 176.300 -0.009 0.000 1.137 147 R CA 2.184 58.284 56.100 0.001 0.000 0.951 147 R CB -0.348 29.896 30.300 -0.093 0.000 0.851 147 R HN 0.261 nan 8.270 nan 0.000 0.434 148 T N 1.551 116.191 114.554 0.143 0.000 2.708 148 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 148 T C 1.631 176.376 174.700 0.075 0.000 1.037 148 T CA 1.029 63.238 62.100 0.181 0.000 1.146 148 T CB -0.154 68.998 68.868 0.474 0.000 0.865 148 T HN 0.065 nan 8.240 nan 0.000 0.435 149 L N 1.282 122.540 121.223 0.058 0.000 2.131 149 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 149 L C 2.347 179.027 176.870 -0.318 0.000 1.092 149 L CA 1.557 56.259 54.840 -0.231 0.000 0.759 149 L CB -1.044 40.608 42.059 -0.677 0.000 0.903 149 L HN 0.364 nan 8.230 nan 0.000 0.435 150 E N -1.569 118.587 120.200 -0.074 0.000 2.072 150 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 150 E C 1.987 178.564 176.600 -0.039 0.000 0.985 150 E CA 1.668 58.101 56.400 0.054 0.000 0.801 150 E CB -0.104 29.676 29.700 0.134 0.000 0.750 150 E HN 0.446 nan 8.360 nan 0.000 0.452 151 T N 1.585 116.060 114.554 -0.131 0.000 2.737 151 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 151 T C 1.956 176.646 174.700 -0.017 0.000 1.038 151 T CA 0.820 62.829 62.100 -0.151 0.000 1.144 151 T CB -0.230 68.310 68.868 -0.546 0.000 0.866 151 T HN 0.078 nan 8.240 nan 0.000 0.434 152 L N 0.566 121.750 121.223 -0.065 0.000 2.079 152 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 152 L C 2.374 179.053 176.870 -0.317 0.000 1.081 152 L CA 1.059 55.801 54.840 -0.163 0.000 0.752 152 L CB -0.689 41.256 42.059 -0.189 0.000 0.896 152 L HN 0.251 nan 8.230 nan 0.000 0.433 153 L N -0.257 120.886 121.223 -0.135 0.000 2.549 153 L HA -0.120 4.220 4.340 -0.000 0.000 0.229 153 L C 2.100 178.976 176.870 0.010 0.000 1.158 153 L CA 0.663 55.490 54.840 -0.022 0.000 0.842 153 L CB -0.284 41.780 42.059 0.008 0.000 0.952 153 L HN 0.245 nan 8.230 nan 0.000 0.452 154 R N -0.720 119.769 120.500 -0.018 0.000 2.334 154 R HA 0.205 4.545 4.340 -0.000 0.000 0.220 154 R C 0.129 176.421 176.300 -0.014 0.000 0.917 154 R CA -0.126 55.981 56.100 0.013 0.000 1.073 154 R CB 0.163 30.483 30.300 0.033 0.000 1.056 154 R HN 0.251 nan 8.270 nan 0.000 0.506 155 L N 1.321 122.495 121.223 -0.081 0.000 2.421 155 L HA 0.163 4.503 4.340 -0.000 0.000 0.263 155 L C 0.607 177.531 176.870 0.090 0.000 1.122 155 L CA -0.524 54.266 54.840 -0.084 0.000 0.804 155 L CB 0.743 42.605 42.059 -0.329 0.000 1.150 155 L HN 0.050 nan 8.230 nan 0.000 0.457 156 E N 2.561 122.816 120.200 0.092 0.000 2.360 156 E HA 0.119 4.469 4.350 -0.000 0.000 0.269 156 E C -0.728 176.018 176.600 0.243 0.000 1.022 156 E CA -0.455 56.022 56.400 0.130 0.000 0.887 156 E CB 0.658 30.404 29.700 0.075 0.000 0.990 156 E HN 0.305 nan 8.360 nan 0.000 0.426 157 R N 3.145 123.770 120.500 0.208 0.000 2.459 157 R HA 0.409 4.749 4.340 -0.000 0.000 0.281 157 R C -1.854 174.512 176.300 0.111 0.000 1.050 157 R CA -1.789 54.423 56.100 0.187 0.000 1.055 157 R CB -0.374 29.997 30.300 0.117 0.000 1.045 157 R HN 0.464 nan 8.270 nan 0.000 0.495 158 P HA 0.421 nan 4.420 nan 0.000 0.287 158 P C -1.045 176.389 177.300 0.223 0.000 1.270 158 P CA -0.492 62.630 63.100 0.037 0.000 0.844 158 P CB 0.763 32.413 31.700 -0.084 0.000 1.068 159 F N 0.208 120.313 119.950 0.258 0.000 2.593 159 F HA 0.718 5.245 4.527 -0.000 0.000 0.320 159 F C -1.319 174.559 175.800 0.131 0.000 1.060 159 F CA -1.589 56.521 58.000 0.184 0.000 0.940 159 F CB 1.275 40.335 39.000 0.100 0.000 1.268 159 F HN 0.110 nan 8.300 nan 0.000 0.475 160 L N 3.163 124.430 121.223 0.073 0.000 2.372 160 L HA 0.779 5.119 4.340 -0.000 0.000 0.273 160 L C -1.679 175.235 176.870 0.073 0.000 0.989 160 L CA -0.618 54.144 54.840 -0.131 0.000 0.841 160 L CB 1.496 43.096 42.059 -0.765 0.000 1.225 160 L HN 0.645 nan 8.230 nan 0.000 0.414 161 V N 4.302 124.328 119.914 0.187 0.000 2.735 161 V HA 0.531 4.651 4.120 -0.000 0.000 0.310 161 V C -0.548 175.542 176.094 -0.005 0.000 1.061 161 V CA -0.757 61.611 62.300 0.114 0.000 0.913 161 V CB 2.248 34.173 31.823 0.170 0.000 1.005 161 V HN 0.778 nan 8.190 nan 0.000 0.428 162 N N 2.051 120.723 118.700 -0.046 0.000 2.444 162 N HA 0.591 5.331 4.740 -0.000 0.000 0.262 162 N C -1.107 174.298 175.510 -0.175 0.000 0.974 162 N CA -0.170 52.821 53.050 -0.099 0.000 0.933 162 N CB 1.585 40.035 38.487 -0.061 0.000 1.137 162 N HN 0.440 nan 8.380 nan 0.000 0.498 163 V N 3.614 123.347 119.914 -0.302 0.000 2.417 163 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 163 V C -0.361 175.594 176.094 -0.231 0.000 1.024 163 V CA -0.882 61.191 62.300 -0.379 0.000 0.861 163 V CB 1.364 32.684 31.823 -0.839 0.000 0.985 163 V HN 0.660 nan 8.190 nan 0.000 0.436 164 N N 4.541 123.140 118.700 -0.169 0.000 2.314 164 N HA 0.669 5.409 4.740 -0.000 0.000 0.294 164 N C -1.372 174.080 175.510 -0.098 0.000 1.029 164 N CA -0.450 52.540 53.050 -0.099 0.000 0.845 164 N CB 2.674 41.110 38.487 -0.085 0.000 1.321 164 N HN 0.415 nan 8.380 nan 0.000 0.481 165 L N 3.151 124.342 121.223 -0.054 0.000 2.333 165 L HA 0.553 4.893 4.340 -0.000 0.000 0.280 165 L C -2.125 174.670 176.870 -0.124 0.000 1.004 165 L CA -1.683 53.105 54.840 -0.085 0.000 0.820 165 L CB 1.828 43.886 42.059 -0.002 0.000 1.247 165 L HN 0.306 nan 8.230 nan 0.000 0.416 166 P HA 0.134 nan 4.420 nan 0.000 0.274 166 P C 0.782 177.955 177.300 -0.211 0.000 1.246 166 P CA -0.424 62.551 63.100 -0.208 0.000 0.795 166 P CB 1.338 32.875 31.700 -0.272 0.000 1.006 167 L N 0.091 121.206 121.223 -0.179 0.000 2.083 167 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 167 L C 1.434 178.192 176.870 -0.187 0.000 1.083 167 L CA 1.437 56.178 54.840 -0.165 0.000 0.752 167 L CB -0.362 41.615 42.059 -0.137 0.000 0.899 167 L HN 0.467 nan 8.230 nan 0.000 0.433 168 R N 0.112 120.477 120.500 -0.224 0.000 2.629 168 R HA 0.369 4.709 4.340 -0.000 0.000 0.275 168 R C -2.932 173.145 176.300 -0.371 0.000 1.719 168 R CA -1.772 54.189 56.100 -0.231 0.000 1.472 168 R CB -0.204 30.014 30.300 -0.138 0.000 1.237 168 R HN -0.089 nan 8.270 nan 0.000 0.589 169 P HA 0.044 nan 4.420 nan 0.000 0.270 169 P C -0.375 176.483 177.300 -0.737 0.000 1.223 169 P CA -0.100 62.437 63.100 -0.939 0.000 0.785 169 P CB 0.866 31.572 31.700 -1.658 0.000 0.923 170 K N -0.164 119.838 120.400 -0.664 0.000 2.553 170 K HA 0.539 4.859 4.320 -0.000 0.000 0.205 170 K C 0.426 176.937 176.600 -0.149 0.000 1.168 170 K CA -0.532 55.575 56.287 -0.299 0.000 1.043 170 K CB 0.544 32.807 32.500 -0.395 0.000 0.967 170 K HN 0.579 nan 8.250 nan 0.000 0.585 171 G N 0.690 109.372 108.800 -0.197 0.000 2.430 171 G HA2 0.405 4.365 3.960 -0.000 0.000 0.300 171 G HA3 0.405 4.365 3.960 -0.000 0.000 0.300 171 G C -2.382 172.822 174.900 0.507 0.000 1.330 171 G CA -0.852 44.475 45.100 0.378 0.000 0.813 171 G HN 0.074 nan 8.290 nan 0.000 0.487 172 F N -0.151 120.055 119.950 0.427 0.000 2.565 172 F HA 0.889 5.416 4.527 0.000 0.000 0.313 172 F C -1.176 174.652 175.800 0.045 0.000 1.091 172 F CA -1.033 57.081 58.000 0.190 0.000 0.915 172 F CB 1.931 41.002 39.000 0.118 0.000 1.208 172 F HN 0.438 nan 8.300 nan 0.000 0.453 173 L N 4.420 125.212 121.223 -0.718 0.000 2.513 173 L HA 0.286 4.626 4.340 -0.000 0.000 0.261 173 L C -1.541 174.971 176.870 -0.596 0.000 0.945 173 L CA -0.612 53.975 54.840 -0.422 0.000 0.848 173 L CB 2.047 43.953 42.059 -0.255 0.000 1.334 173 L HN 0.667 nan 8.230 nan 0.000 0.407 174 W N 1.957 123.185 121.300 -0.120 0.000 2.238 174 W HA 0.489 5.149 4.660 -0.000 0.000 0.321 174 W C 0.657 177.109 176.519 -0.111 0.000 1.293 174 W CA 0.162 57.458 57.345 -0.081 0.000 1.204 174 W CB 1.486 30.959 29.460 0.022 0.000 1.167 174 W HN 0.479 nan 8.180 nan 0.000 0.553 175 T N 0.105 114.742 114.554 0.138 0.000 2.838 175 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 175 T C -0.552 174.175 174.700 0.045 0.000 1.113 175 T CA -1.412 60.714 62.100 0.043 0.000 1.008 175 T CB 2.092 70.949 68.868 -0.019 0.000 1.259 175 T HN 0.589 nan 8.240 nan 0.000 0.520 176 R N -0.020 120.483 120.500 0.005 0.000 2.923 176 R HA 0.594 4.934 4.340 -0.000 0.000 0.252 176 R C -0.745 175.544 176.300 -0.018 0.000 1.130 176 R CA -1.074 55.022 56.100 -0.006 0.000 1.043 176 R CB 1.130 31.416 30.300 -0.022 0.000 1.205 176 R HN 0.670 nan 8.270 nan 0.000 0.495 177 Q N 1.026 120.813 119.800 -0.021 0.000 2.314 177 Q HA 0.096 4.436 4.340 -0.000 0.000 0.258 177 Q C -0.313 175.653 176.000 -0.057 0.000 0.954 177 Q CA -0.143 55.643 55.803 -0.029 0.000 0.890 177 Q CB 1.471 30.202 28.738 -0.013 0.000 1.210 177 Q HN 0.607 nan 8.270 nan 0.000 0.410 178 S N 1.526 117.172 115.700 -0.090 0.000 2.531 178 S HA 0.154 4.624 4.470 -0.000 0.000 0.279 178 S C 0.651 175.107 174.600 -0.240 0.000 1.305 178 S CA -0.375 57.732 58.200 -0.155 0.000 1.058 178 S CB 0.558 63.646 63.200 -0.188 0.000 0.899 178 S HN 0.542 nan 8.310 nan 0.000 0.493 179 V N 3.613 123.408 119.914 -0.199 0.000 3.137 179 V HA 0.411 4.531 4.120 -0.000 0.000 0.236 179 V C 2.187 178.178 176.094 -0.172 0.000 1.260 179 V CA 0.377 62.575 62.300 -0.171 0.000 1.244 179 V CB -1.002 30.791 31.823 -0.050 0.000 1.016 179 V HN 0.737 nan 8.190 nan 0.000 0.477 180 R N 1.805 122.229 120.500 -0.127 0.000 2.117 180 R HA -0.012 4.328 4.340 -0.000 0.000 0.243 180 R C 2.274 178.520 176.300 -0.091 0.000 1.143 180 R CA 2.103 58.158 56.100 -0.074 0.000 0.968 180 R CB -0.998 29.268 30.300 -0.057 0.000 0.863 180 R HN 0.656 nan 8.270 nan 0.000 0.444 181 A N -0.539 122.158 122.820 -0.205 0.000 1.986 181 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 181 A C 1.763 179.314 177.584 -0.055 0.000 1.171 181 A CA 1.507 53.427 52.037 -0.195 0.000 0.640 181 A CB -0.859 17.942 19.000 -0.332 0.000 0.811 181 A HN 0.615 nan 8.150 nan 0.000 0.451 182 Y N -0.916 119.383 120.300 -0.001 0.000 2.529 182 Y HA 0.064 4.614 4.550 -0.000 0.000 0.290 182 Y C 1.367 177.315 175.900 0.079 0.000 1.177 182 Y CA 0.304 58.406 58.100 0.003 0.000 1.305 182 Y CB 0.163 38.629 38.460 0.011 0.000 1.047 182 Y HN 0.406 nan 8.280 nan 0.000 0.522 183 E N 1.806 122.124 120.200 0.197 0.000 2.392 183 E HA 0.160 4.510 4.350 -0.000 0.000 0.307 183 E C 0.869 177.585 176.600 0.194 0.000 1.505 183 E CA -0.254 56.250 56.400 0.174 0.000 1.716 183 E CB -0.543 29.215 29.700 0.096 0.000 1.450 183 E HN 0.344 nan 8.360 nan 0.000 0.484 184 G N 0.209 109.183 108.800 0.290 0.000 2.466 184 G HA2 0.251 4.211 3.960 -0.000 0.000 0.279 184 G HA3 0.251 4.211 3.960 -0.000 0.000 0.279 184 G C -0.486 174.618 174.900 0.340 0.000 1.410 184 G CA -0.002 45.275 45.100 0.295 0.000 1.065 184 G HN 0.251 nan 8.290 nan 0.000 0.547 185 V N -1.372 118.761 119.914 0.365 0.000 2.876 185 V HA 0.460 4.580 4.120 -0.000 0.000 0.312 185 V C -0.476 175.836 176.094 0.363 0.000 1.085 185 V CA -0.700 61.765 62.300 0.275 0.000 0.945 185 V CB 2.102 34.022 31.823 0.163 0.000 1.017 185 V HN 0.460 nan 8.190 nan 0.000 0.428 186 V N 4.958 125.000 119.914 0.214 0.000 2.313 186 V HA 0.505 4.625 4.120 -0.000 0.000 0.278 186 V C -0.574 175.648 176.094 0.213 0.000 1.017 186 V CA -0.177 62.241 62.300 0.197 0.000 0.823 186 V CB 1.055 32.876 31.823 -0.004 0.000 1.010 186 V HN 0.662 nan 8.190 nan 0.000 0.443 187 I N 8.429 129.175 120.570 0.293 0.000 2.378 187 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 187 I C -2.062 174.190 176.117 0.224 0.000 0.992 187 I CA -2.084 59.359 61.300 0.237 0.000 1.154 187 I CB 2.078 40.195 38.000 0.196 0.000 1.315 187 I HN 0.399 nan 8.210 nan 0.000 0.448 188 P HA 0.410 nan 4.420 nan 0.000 0.274 188 P C -0.282 176.833 177.300 -0.307 0.000 1.246 188 P CA -0.068 62.918 63.100 -0.190 0.000 0.795 188 P CB 1.367 32.982 31.700 -0.142 0.000 1.006 189 G N 0.011 108.379 108.800 -0.720 0.000 2.559 189 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 189 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 189 G C -1.977 172.477 174.900 -0.744 0.000 1.424 189 G CA -0.527 44.155 45.100 -0.696 0.000 0.786 189 G HN 0.472 nan 8.290 nan 0.000 0.485 190 E N -0.278 119.807 120.200 -0.192 0.000 2.314 190 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 190 E C -1.225 175.605 176.600 0.383 0.000 0.884 190 E CA -0.820 55.645 56.400 0.108 0.000 0.753 190 E CB 2.396 32.112 29.700 0.026 0.000 1.213 190 E HN 0.666 nan 8.360 nan 0.000 0.432 191 D N 1.648 122.246 120.400 0.330 0.000 2.348 191 D HA 0.139 4.779 4.640 -0.000 0.000 0.249 191 D C -1.582 174.771 176.300 0.088 0.000 1.110 191 D CA -1.711 52.377 54.000 0.147 0.000 0.967 191 D CB 0.441 41.208 40.800 -0.054 0.000 1.139 191 D HN 0.093 nan 8.370 nan 0.000 0.466 192 P HA -0.220 nan 4.420 nan 0.000 0.219 192 P C 0.963 178.279 177.300 0.027 0.000 1.144 192 P CA 1.312 64.436 63.100 0.041 0.000 0.806 192 P CB 0.035 31.751 31.700 0.028 0.000 0.771 193 M N -1.533 118.077 119.600 0.017 0.000 2.568 193 M HA 0.206 4.686 4.480 -0.000 0.000 0.226 193 M C 1.297 177.606 176.300 0.015 0.000 1.148 193 M CA 0.721 56.027 55.300 0.009 0.000 1.007 193 M CB -0.479 32.119 32.600 -0.004 0.000 1.651 193 M HN 0.043 nan 8.290 nan 0.000 0.488 194 G N 1.295 110.112 108.800 0.028 0.000 2.189 194 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.267 194 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.267 194 G C 0.205 175.119 174.900 0.024 0.000 0.975 194 G CA 0.075 45.190 45.100 0.024 0.000 0.644 194 G HN 0.464 nan 8.290 nan 0.000 0.537 195 R N 1.644 122.165 120.500 0.034 0.000 2.442 195 R HA 0.376 4.716 4.340 -0.000 0.000 0.291 195 R C -2.022 174.329 176.300 0.085 0.000 1.069 195 R CA -1.054 55.068 56.100 0.036 0.000 1.022 195 R CB 0.824 31.135 30.300 0.019 0.000 0.976 195 R HN 0.240 nan 8.270 nan 0.000 0.443 196 P HA 0.210 nan 4.420 nan 0.000 0.281 196 P C -1.111 176.185 177.300 -0.006 0.000 1.249 196 P CA -0.124 62.934 63.100 -0.069 0.000 0.810 196 P CB 0.784 32.390 31.700 -0.157 0.000 1.008 197 F N -0.820 118.904 119.950 -0.377 0.000 2.858 197 F HA 0.612 5.139 4.527 0.000 0.000 0.319 197 F C -2.140 173.338 175.800 -0.537 0.000 1.166 197 F CA -1.363 56.408 58.000 -0.381 0.000 0.899 197 F CB 0.587 39.417 39.000 -0.283 0.000 1.332 197 F HN 0.124 nan 8.300 nan 0.000 0.461 198 Y N 0.201 120.471 120.300 -0.050 0.000 2.446 198 Y HA 0.538 5.088 4.550 -0.000 0.000 0.345 198 Y C -1.151 174.814 175.900 0.108 0.000 0.984 198 Y CA -1.120 56.928 58.100 -0.087 0.000 1.058 198 Y CB 1.635 40.094 38.460 -0.001 0.000 1.220 198 Y HN 0.661 nan 8.280 nan 0.000 0.455 199 W N 3.252 124.703 121.300 0.252 0.000 2.376 199 W HA 0.459 5.119 4.660 -0.000 0.000 0.322 199 W C -0.911 175.810 176.519 0.337 0.000 1.160 199 W CA -0.504 57.028 57.345 0.311 0.000 1.218 199 W CB 1.005 30.597 29.460 0.220 0.000 1.205 199 W HN 0.278 nan 8.180 nan 0.000 0.559 200 F N 3.831 124.023 119.950 0.403 0.000 2.434 200 F HA 0.734 5.261 4.527 0.000 0.000 0.355 200 F C -0.583 175.359 175.800 0.236 0.000 1.115 200 F CA -2.027 56.118 58.000 0.242 0.000 1.010 200 F CB 0.081 39.175 39.000 0.157 0.000 1.234 200 F HN 0.316 nan 8.300 nan 0.000 0.439 201 A N 8.264 131.238 122.820 0.257 0.000 2.374 201 A HA 0.882 5.202 4.320 -0.000 0.000 0.317 201 A C -2.744 174.788 177.584 -0.086 0.000 1.094 201 A CA -1.736 50.310 52.037 0.015 0.000 0.765 201 A CB 1.445 20.469 19.000 0.040 0.000 1.268 201 A HN 0.495 nan 8.150 nan 0.000 0.438 202 P HA 0.192 nan 4.420 nan 0.000 0.275 202 P C -0.500 176.809 177.300 0.014 0.000 1.270 202 P CA -0.354 62.724 63.100 -0.036 0.000 0.791 202 P CB 0.549 32.271 31.700 0.037 0.000 1.089 203 R N 0.527 121.045 120.500 0.031 0.000 2.694 203 R HA 0.207 4.547 4.340 -0.000 0.000 0.268 203 R C -1.574 174.727 176.300 0.001 0.000 1.061 203 R CA -1.159 54.954 56.100 0.021 0.000 1.133 203 R CB -0.640 29.669 30.300 0.016 0.000 1.020 203 R HN 0.483 nan 8.270 nan 0.000 0.475 204 P HA -0.048 nan 4.420 nan 0.000 0.271 204 P C 0.470 177.763 177.300 -0.012 0.000 1.216 204 P CA -0.255 62.837 63.100 -0.014 0.000 0.776 204 P CB 0.693 32.384 31.700 -0.015 0.000 0.881 205 L N 3.168 124.377 121.223 -0.022 0.000 2.089 205 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 205 L C 2.515 179.379 176.870 -0.010 0.000 1.079 205 L CA 2.011 56.836 54.840 -0.025 0.000 0.758 205 L CB -1.249 40.781 42.059 -0.048 0.000 0.891 205 L HN 0.491 nan 8.230 nan 0.000 0.433 206 K N -0.533 119.861 120.400 -0.010 0.000 2.281 206 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 206 K C 1.563 178.190 176.600 0.045 0.000 1.046 206 K CA 1.445 57.736 56.287 0.008 0.000 0.938 206 K CB -0.019 32.481 32.500 0.001 0.000 0.737 206 K HN 0.411 nan 8.250 nan 0.000 0.458 207 E N -0.111 120.111 120.200 0.037 0.000 2.465 207 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 207 E C -0.523 176.113 176.600 0.060 0.000 1.053 207 E CA -0.369 56.058 56.400 0.044 0.000 0.869 207 E CB 0.548 30.262 29.700 0.022 0.000 0.977 207 E HN 0.333 nan 8.360 nan 0.000 0.483 208 A N 1.630 124.509 122.820 0.098 0.000 2.445 208 A HA 0.048 4.368 4.320 -0.000 0.000 0.242 208 A C 0.047 177.731 177.584 0.167 0.000 1.075 208 A CA -0.064 52.046 52.037 0.122 0.000 0.777 208 A CB 0.261 19.348 19.000 0.145 0.000 1.013 208 A HN 0.132 nan 8.150 nan 0.000 0.493 209 E N 1.470 121.698 120.200 0.047 0.000 2.313 209 E HA 0.086 4.436 4.350 -0.000 0.000 0.276 209 E C 0.356 176.834 176.600 -0.203 0.000 1.031 209 E CA -0.282 56.073 56.400 -0.075 0.000 0.857 209 E CB 0.942 30.589 29.700 -0.088 0.000 1.040 209 E HN 0.789 nan 8.360 nan 0.000 0.408 210 E N 2.347 122.205 120.200 -0.569 0.000 2.068 210 E HA -0.217 4.133 4.350 -0.000 0.000 0.207 210 E C 1.482 177.681 176.600 -0.669 0.000 1.032 210 E CA 1.476 57.190 56.400 -1.143 0.000 0.839 210 E CB -0.133 28.881 29.700 -1.143 0.000 0.758 210 E HN 0.691 nan 8.360 nan 0.000 0.457 211 G N 1.161 109.745 108.800 -0.360 0.000 3.379 211 G HA2 0.003 3.963 3.960 -0.000 0.000 0.253 211 G HA3 0.003 3.963 3.960 -0.000 0.000 0.253 211 G C 0.212 175.068 174.900 -0.074 0.000 1.262 211 G CA 0.309 45.292 45.100 -0.194 0.000 0.959 211 G HN 0.228 nan 8.290 nan 0.000 0.524 212 T N -2.721 111.816 114.554 -0.028 0.000 2.927 212 T HA 0.327 4.677 4.350 -0.000 0.000 0.281 212 T C 1.299 176.028 174.700 0.048 0.000 0.998 212 T CA 0.070 62.173 62.100 0.004 0.000 1.019 212 T CB 1.842 70.704 68.868 -0.011 0.000 1.061 212 T HN 0.060 nan 8.240 nan 0.000 0.518 213 D N 1.024 121.426 120.400 0.003 0.000 2.117 213 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 213 D C 1.917 178.222 176.300 0.008 0.000 0.987 213 D CA 1.072 55.066 54.000 -0.011 0.000 0.829 213 D CB -0.435 40.342 40.800 -0.037 0.000 0.961 213 D HN 0.657 nan 8.370 nan 0.000 0.460 214 R N -0.782 119.722 120.500 0.006 0.000 2.091 214 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 214 R C 2.220 178.550 176.300 0.049 0.000 1.136 214 R CA 1.578 57.680 56.100 0.002 0.000 0.959 214 R CB -0.555 29.727 30.300 -0.030 0.000 0.856 214 R HN 0.381 nan 8.270 nan 0.000 0.437 215 W N 0.550 121.808 121.300 -0.069 0.000 2.379 215 W HA -0.088 4.572 4.660 -0.000 0.000 0.307 215 W C 2.082 178.588 176.519 -0.021 0.000 1.200 215 W CA 1.861 59.176 57.345 -0.050 0.000 1.297 215 W CB -0.406 29.018 29.460 -0.061 0.000 1.140 215 W HN 0.182 nan 8.180 nan 0.000 0.507 216 A N 0.013 122.963 122.820 0.216 0.000 1.865 216 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 216 A C 2.010 179.571 177.584 -0.038 0.000 1.191 216 A CA 2.725 54.825 52.037 0.103 0.000 0.623 216 A CB -1.327 17.735 19.000 0.104 0.000 0.826 216 A HN 0.194 nan 8.150 nan 0.000 0.444 217 V N -0.173 119.697 119.914 -0.074 0.000 2.261 217 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 217 V C 3.068 179.057 176.094 -0.174 0.000 1.047 217 V CA 1.967 64.194 62.300 -0.122 0.000 1.015 217 V CB -1.363 30.399 31.823 -0.101 0.000 0.642 217 V HN 0.630 nan 8.190 nan 0.000 0.446 218 A N -0.846 121.863 122.820 -0.185 0.000 2.032 218 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 218 A C 2.078 179.482 177.584 -0.300 0.000 1.165 218 A CA 2.148 54.054 52.037 -0.218 0.000 0.645 218 A CB -0.465 18.412 19.000 -0.206 0.000 0.807 218 A HN 0.534 nan 8.150 nan 0.000 0.453 219 Q N -1.773 117.787 119.800 -0.400 0.000 2.360 219 Q HA 0.314 4.654 4.340 -0.000 0.000 0.202 219 Q C 1.027 176.822 176.000 -0.341 0.000 0.915 219 Q CA 0.877 56.421 55.803 -0.432 0.000 0.943 219 Q CB 0.039 28.299 28.738 -0.797 0.000 1.064 219 Q HN 0.960 nan 8.270 nan 0.000 0.511 220 G N -0.879 107.720 108.800 -0.336 0.000 2.141 220 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.231 220 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.231 220 G C -0.276 174.247 174.900 -0.627 0.000 0.984 220 G CA -0.111 44.713 45.100 -0.460 0.000 0.660 220 G HN 0.240 nan 8.290 nan 0.000 0.525 221 F N 0.168 119.946 119.950 -0.287 0.000 2.422 221 F HA 0.615 5.141 4.527 -0.000 0.000 0.333 221 F C 0.942 176.560 175.800 -0.304 0.000 1.095 221 F CA -0.986 56.855 58.000 -0.265 0.000 1.038 221 F CB 1.856 40.754 39.000 -0.170 0.000 1.156 221 F HN -0.035 nan 8.300 nan 0.000 0.483 222 V N 2.312 122.129 119.914 -0.161 0.000 2.585 222 V HA 0.119 4.239 4.120 -0.000 0.000 0.296 222 V C 0.177 176.059 176.094 -0.354 0.000 1.035 222 V CA -0.011 62.153 62.300 -0.227 0.000 1.084 222 V CB 1.181 32.945 31.823 -0.100 0.000 0.953 222 V HN 0.762 nan 8.190 nan 0.000 0.483 223 S N 4.202 119.712 115.700 -0.316 0.000 2.437 223 S HA 0.759 5.229 4.470 -0.000 0.000 0.305 223 S C -0.272 174.091 174.600 -0.395 0.000 1.109 223 S CA -0.222 57.773 58.200 -0.341 0.000 1.099 223 S CB 1.098 64.194 63.200 -0.172 0.000 1.004 223 S HN 1.095 nan 8.310 nan 0.000 0.475 224 A N 4.394 126.920 122.820 -0.490 0.000 2.323 224 A HA 0.630 4.950 4.320 -0.000 0.000 0.305 224 A C -0.250 177.322 177.584 -0.020 0.000 1.275 224 A CA -0.616 51.217 52.037 -0.339 0.000 0.804 224 A CB 0.802 19.429 19.000 -0.622 0.000 1.152 224 A HN 0.688 nan 8.150 nan 0.000 0.487 225 T N 6.036 120.596 114.554 0.011 0.000 2.770 225 T HA 0.521 4.871 4.350 -0.000 0.000 0.297 225 T C -2.737 172.018 174.700 0.092 0.000 0.997 225 T CA -1.103 61.039 62.100 0.071 0.000 0.949 225 T CB 1.215 70.085 68.868 0.004 0.000 0.941 225 T HN 0.518 nan 8.240 nan 0.000 0.457 226 P HA 0.333 nan 4.420 nan 0.000 0.276 226 P C -0.833 176.468 177.300 0.001 0.000 1.235 226 P CA -0.404 62.739 63.100 0.071 0.000 0.772 226 P CB 0.968 32.681 31.700 0.022 0.000 0.871 227 L N 3.347 124.542 121.223 -0.047 0.000 2.330 227 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 227 L C 0.797 177.581 176.870 -0.145 0.000 1.013 227 L CA -0.905 53.879 54.840 -0.092 0.000 0.816 227 L CB 2.260 44.250 42.059 -0.115 0.000 1.287 227 L HN 0.315 nan 8.230 nan 0.000 0.435 228 R N 1.771 122.214 120.500 -0.094 0.000 2.476 228 R HA 0.353 4.693 4.340 -0.000 0.000 0.305 228 R C -0.747 175.529 176.300 -0.039 0.000 0.965 228 R CA -0.798 55.266 56.100 -0.059 0.000 0.867 228 R CB 1.350 31.640 30.300 -0.016 0.000 1.176 228 R HN 0.435 nan 8.270 nan 0.000 0.447 229 L N 3.461 124.680 121.223 -0.007 0.000 2.855 229 L HA 0.189 4.529 4.340 -0.000 0.000 0.245 229 L C -0.305 176.585 176.870 0.034 0.000 1.276 229 L CA 0.783 55.635 54.840 0.020 0.000 1.118 229 L CB -0.545 41.559 42.059 0.074 0.000 1.444 229 L HN 0.451 nan 8.230 nan 0.000 0.440 230 D N -0.308 120.106 120.400 0.023 0.000 2.462 230 D HA 0.091 4.731 4.640 -0.000 0.000 0.245 230 D C 0.384 176.691 176.300 0.013 0.000 1.122 230 D CA -0.424 53.589 54.000 0.022 0.000 0.864 230 D CB 1.636 42.452 40.800 0.026 0.000 1.098 230 D HN -0.032 nan 8.370 nan 0.000 0.541 231 L N 3.470 124.700 121.223 0.012 0.000 2.627 231 L HA 0.210 4.550 4.340 -0.000 0.000 0.232 231 L C 0.259 177.134 176.870 0.009 0.000 1.150 231 L CA 0.434 55.280 54.840 0.010 0.000 0.917 231 L CB -0.329 41.736 42.059 0.010 0.000 1.104 231 L HN 0.262 nan 8.230 nan 0.000 0.445 232 T N -0.085 114.475 114.554 0.009 0.000 2.919 232 T HA 0.048 4.398 4.350 -0.000 0.000 0.302 232 T C -0.115 174.588 174.700 0.006 0.000 1.031 232 T CA -0.106 61.999 62.100 0.008 0.000 1.127 232 T CB 0.827 69.700 68.868 0.009 0.000 0.952 232 T HN 0.099 nan 8.240 nan 0.000 0.540 233 D N 2.119 122.522 120.400 0.005 0.000 2.493 233 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 233 D C 1.079 177.381 176.300 0.002 0.000 1.117 233 D CA -0.482 53.520 54.000 0.003 0.000 0.930 233 D CB 0.481 41.283 40.800 0.003 0.000 1.010 233 D HN 0.334 nan 8.370 nan 0.000 0.514 234 E N 0.959 121.160 120.200 0.002 0.000 2.153 234 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 234 E C 1.766 178.366 176.600 -0.000 0.000 0.988 234 E CA 1.284 57.685 56.400 0.001 0.000 0.811 234 E CB -0.240 29.461 29.700 0.002 0.000 0.746 234 E HN 0.671 nan 8.360 nan 0.000 0.466 235 T N -1.140 113.413 114.554 -0.001 0.000 2.996 235 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 235 T C 1.530 176.229 174.700 -0.002 0.000 1.126 235 T CA 0.685 62.784 62.100 -0.003 0.000 1.103 235 T CB -0.002 68.863 68.868 -0.004 0.000 0.870 235 T HN -0.044 nan 8.240 nan 0.000 0.528 236 R N -0.465 120.034 120.500 -0.001 0.000 2.546 236 R HA 0.408 4.748 4.340 -0.000 0.000 0.320 236 R C 0.426 176.726 176.300 0.000 0.000 1.021 236 R CA -0.069 56.031 56.100 -0.000 0.000 1.088 236 R CB 0.393 30.693 30.300 0.000 0.000 1.278 236 R HN 0.315 nan 8.270 nan 0.000 0.557 237 L N -0.381 120.842 121.223 0.000 0.000 3.076 237 L HA 0.195 4.534 4.340 -0.000 0.000 0.271 237 L C 0.543 177.413 176.870 0.001 0.000 1.152 237 L CA 0.454 55.294 54.840 0.001 0.000 0.996 237 L CB 0.438 42.498 42.059 0.002 0.000 1.453 237 L HN -0.008 nan 8.230 nan 0.000 0.571 238 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 238 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481