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 2xux_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIG 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 K N 1.921 122.342 120.400 0.035 0.000 2.454 2 K HA -0.101 4.219 4.320 0.000 0.000 0.261 2 K C -0.207 176.424 176.600 0.051 0.000 1.053 2 K CA 1.355 57.666 56.287 0.040 0.000 1.159 2 K CB -0.200 32.324 32.500 0.040 0.000 0.786 2 K HN 0.773 nan 8.250 nan 0.000 0.485 3 E N 0.484 120.716 120.200 0.052 0.000 2.903 3 E HA 0.170 4.520 4.350 0.000 0.000 0.300 3 E C -1.502 175.134 176.600 0.060 0.000 1.063 3 E CA -0.674 55.767 56.400 0.068 0.000 1.040 3 E CB 0.120 29.865 29.700 0.075 0.000 1.244 3 E HN 0.256 nan 8.360 nan 0.000 0.400 4 V N 1.032 120.975 119.914 0.048 0.000 2.483 4 V HA 0.779 4.899 4.120 0.000 0.000 0.297 4 V C 0.780 176.887 176.094 0.022 0.000 1.027 4 V CA -0.293 62.024 62.300 0.028 0.000 0.855 4 V CB 1.320 33.155 31.823 0.020 0.000 0.995 4 V HN 0.642 nan 8.190 nan 0.000 0.424 5 A N 4.260 127.077 122.820 -0.006 0.000 2.275 5 A HA 0.582 4.902 4.320 0.000 0.000 0.276 5 A C 0.301 177.881 177.584 -0.007 0.000 1.232 5 A CA -0.006 52.011 52.037 -0.032 0.000 0.814 5 A CB 0.398 19.306 19.000 -0.153 0.000 1.145 5 A HN 1.072 nan 8.150 nan 0.000 0.508 6 V N -0.040 119.872 119.914 -0.003 0.000 2.656 6 V HA 0.106 4.227 4.120 0.000 0.000 0.312 6 V C -0.456 175.663 176.094 0.042 0.000 1.181 6 V CA -0.461 61.849 62.300 0.017 0.000 1.250 6 V CB -0.745 31.084 31.823 0.009 0.000 1.468 6 V HN 0.740 nan 8.190 nan 0.000 0.651 7 Y N 2.297 122.533 120.300 -0.106 0.000 3.073 7 Y HA 0.141 4.691 4.550 0.000 0.000 0.344 7 Y C 0.256 176.112 175.900 -0.073 0.000 1.277 7 Y CA 0.572 58.605 58.100 -0.112 0.000 1.534 7 Y CB 0.450 38.843 38.460 -0.112 0.000 1.273 7 Y HN 0.605 nan 8.280 nan 0.000 0.633 8 Q N 5.230 124.747 119.800 -0.472 0.000 2.333 8 Q HA 0.410 4.750 4.340 0.000 0.000 0.267 8 Q C -0.770 174.803 176.000 -0.712 0.000 1.012 8 Q CA -0.640 54.872 55.803 -0.485 0.000 0.824 8 Q CB 0.659 29.289 28.738 -0.180 0.000 1.290 8 Q HN 0.695 nan 8.270 nan 0.000 0.449 9 I N 7.677 127.948 120.570 -0.497 0.000 3.581 9 I HA -0.183 3.988 4.170 0.000 0.000 0.304 9 I C -1.477 174.508 176.117 -0.220 0.000 1.244 9 I CA -0.310 60.783 61.300 -0.344 0.000 1.418 9 I CB -0.228 37.650 38.000 -0.203 0.000 1.503 9 I HN 0.643 nan 8.210 nan 0.000 0.571 10 P HA -0.064 nan 4.420 nan 0.000 0.196 10 P C 1.345 178.639 177.300 -0.010 0.000 1.105 10 P CA 0.764 63.843 63.100 -0.035 0.000 0.866 10 P CB 0.240 31.986 31.700 0.078 0.000 0.706 11 V N 0.357 120.279 119.914 0.015 0.000 2.436 11 V HA -0.103 4.017 4.120 0.000 0.000 0.130 11 V C 2.685 178.777 176.094 -0.003 0.000 0.873 11 V CA 0.817 63.127 62.300 0.017 0.000 1.409 11 V CB -1.464 30.374 31.823 0.026 0.000 0.866 11 V HN 0.035 nan 8.190 nan 0.000 0.406 12 L N 0.529 121.753 121.223 0.001 0.000 2.270 12 L HA 0.056 4.396 4.340 0.000 0.000 0.210 12 L C 1.295 178.152 176.870 -0.020 0.000 1.104 12 L CA 0.348 55.182 54.840 -0.010 0.000 0.804 12 L CB -0.345 41.714 42.059 -0.001 0.000 0.937 12 L HN 0.618 nan 8.230 nan 0.000 0.450 13 S N 0.745 116.440 115.700 -0.008 0.000 2.811 13 S HA 0.071 4.541 4.470 0.000 0.000 0.325 13 S C -2.203 172.361 174.600 -0.060 0.000 1.224 13 S CA -1.145 57.054 58.200 -0.002 0.000 1.125 13 S CB -0.432 62.799 63.200 0.051 0.000 0.867 13 S HN -0.015 nan 8.310 nan 0.000 0.512 14 P HA 0.088 nan 4.420 nan 0.000 0.278 14 P C -0.243 176.952 177.300 -0.176 0.000 1.270 14 P CA -0.356 62.687 63.100 -0.097 0.000 0.800 14 P CB 0.252 31.920 31.700 -0.054 0.000 1.142 15 S N -0.066 115.527 115.700 -0.177 0.000 2.481 15 S HA 0.368 4.839 4.470 0.000 0.000 0.282 15 S C 0.775 175.306 174.600 -0.114 0.000 1.243 15 S CA -0.161 57.895 58.200 -0.240 0.000 1.078 15 S CB -0.367 62.735 63.200 -0.163 0.000 0.916 15 S HN 0.580 nan 8.310 nan 0.000 0.495 16 G N 2.117 110.888 108.800 -0.049 0.000 2.543 16 G HA2 0.637 4.598 3.960 0.000 0.000 0.267 16 G HA3 0.637 4.598 3.960 0.000 0.000 0.267 16 G C -0.492 174.561 174.900 0.256 0.000 1.406 16 G CA -0.943 44.365 45.100 0.347 0.000 1.048 16 G HN 0.603 nan 8.290 nan 0.000 0.548 17 R N -0.251 120.345 120.500 0.159 0.000 3.107 17 R HA 0.193 4.533 4.340 0.000 0.000 0.251 17 R C -0.066 176.205 176.300 -0.049 0.000 1.818 17 R CA -0.542 55.585 56.100 0.046 0.000 1.228 17 R CB 1.496 31.813 30.300 0.029 0.000 1.459 17 R HN 0.552 nan 8.270 nan 0.000 0.520 18 R N 1.831 122.246 120.500 -0.141 0.000 2.652 18 R HA 0.277 4.617 4.340 0.000 0.000 0.272 18 R C -0.563 175.656 176.300 -0.135 0.000 1.162 18 R CA 0.125 56.106 56.100 -0.198 0.000 1.199 18 R CB 0.840 30.930 30.300 -0.351 0.000 1.166 18 R HN 0.630 nan 8.270 nan 0.000 0.597 19 E N 0.865 121.014 120.200 -0.086 0.000 2.389 19 E HA 0.308 4.658 4.350 0.000 0.000 0.281 19 E C -1.631 175.022 176.600 0.089 0.000 1.111 19 E CA -0.822 55.581 56.400 0.005 0.000 0.869 19 E CB 1.028 30.737 29.700 0.015 0.000 1.259 19 E HN 0.407 nan 8.360 nan 0.000 0.434 20 L N 0.792 122.112 121.223 0.160 0.000 2.591 20 L HA 0.600 4.941 4.340 0.000 0.000 0.257 20 L C 0.304 177.261 176.870 0.145 0.000 0.935 20 L CA 0.061 55.001 54.840 0.167 0.000 0.873 20 L CB 1.788 43.997 42.059 0.249 0.000 1.397 20 L HN 1.081 nan 8.230 nan 0.000 0.414 21 A N 2.744 125.623 122.820 0.099 0.000 5.469 21 A HA -0.319 4.002 4.320 0.000 0.000 0.734 21 A C 1.313 178.945 177.584 0.081 0.000 1.548 21 A CA 1.934 54.017 52.037 0.076 0.000 2.370 21 A CB -1.534 17.502 19.000 0.059 0.000 1.612 21 A HN 1.634 nan 8.150 nan 0.000 0.827 22 A N -1.569 121.292 122.820 0.068 0.000 2.259 22 A HA 0.225 4.546 4.320 0.000 0.000 0.208 22 A C 1.286 178.926 177.584 0.093 0.000 1.201 22 A CA 1.221 53.300 52.037 0.070 0.000 0.824 22 A CB -0.603 18.427 19.000 0.049 0.000 0.838 22 A HN 0.625 nan 8.150 nan 0.000 0.485 23 D N 0.059 120.533 120.400 0.124 0.000 2.265 23 D HA -0.107 4.533 4.640 0.000 0.000 0.208 23 D C 0.819 177.234 176.300 0.193 0.000 0.977 23 D CA 0.727 54.838 54.000 0.184 0.000 0.871 23 D CB 0.052 41.019 40.800 0.279 0.000 0.925 23 D HN 0.272 nan 8.370 nan 0.000 0.485 24 L N 0.902 122.220 121.223 0.158 0.000 2.488 24 L HA 0.170 4.510 4.340 0.000 0.000 0.249 24 L C -1.802 175.127 176.870 0.099 0.000 1.151 24 L CA -1.554 53.365 54.840 0.132 0.000 0.806 24 L CB -0.543 41.587 42.059 0.118 0.000 1.261 24 L HN -0.200 nan 8.230 nan 0.000 0.484 25 P HA -0.014 nan 4.420 nan 0.000 0.235 25 P C 0.351 177.686 177.300 0.059 0.000 1.670 25 P CA 0.177 63.318 63.100 0.068 0.000 1.017 25 P CB -0.110 31.627 31.700 0.060 0.000 1.945 26 A N 1.845 124.702 122.820 0.060 0.000 1.877 26 A HA -0.093 4.227 4.320 0.000 0.000 0.216 26 A C 0.799 178.411 177.584 0.045 0.000 1.186 26 A CA 1.267 53.334 52.037 0.051 0.000 0.620 26 A CB -0.263 18.767 19.000 0.050 0.000 0.822 26 A HN 0.424 nan 8.150 nan 0.000 0.443 27 E N -0.991 119.239 120.200 0.049 0.000 3.127 27 E HA 0.245 4.595 4.350 0.000 0.000 0.338 27 E C -1.738 174.893 176.600 0.053 0.000 1.049 27 E CA -0.473 55.955 56.400 0.046 0.000 0.864 27 E CB 1.204 30.928 29.700 0.041 0.000 1.247 27 E HN 0.407 nan 8.360 nan 0.000 0.452 28 I N 0.616 121.220 120.570 0.056 0.000 2.441 28 I HA 0.522 4.692 4.170 0.000 0.000 0.295 28 I C -0.527 175.631 176.117 0.068 0.000 0.994 28 I CA -0.634 60.704 61.300 0.064 0.000 1.144 28 I CB 1.460 39.500 38.000 0.067 0.000 1.314 28 I HN 0.417 nan 8.210 nan 0.000 0.445 29 N N 7.477 126.224 118.700 0.077 0.000 2.521 29 N HA 0.293 5.033 4.740 0.000 0.000 0.236 29 N C -1.987 173.595 175.510 0.120 0.000 1.067 29 N CA -1.739 51.368 53.050 0.096 0.000 0.939 29 N CB 1.121 39.666 38.487 0.096 0.000 1.201 29 N HN 0.385 nan 8.380 nan 0.000 0.511 30 P HA -0.251 nan 4.420 nan 0.000 0.216 30 P C 1.063 178.476 177.300 0.189 0.000 1.151 30 P CA 1.614 64.788 63.100 0.124 0.000 0.953 30 P CB -0.007 31.747 31.700 0.090 0.000 0.789 31 H N -0.691 118.446 119.070 0.110 0.000 2.252 31 H HA -0.176 4.380 4.556 0.000 0.000 0.292 31 H C 1.994 177.486 175.328 0.273 0.000 1.082 31 H CA 1.978 58.139 56.048 0.189 0.000 1.229 31 H CB -1.244 28.598 29.762 0.134 0.000 1.353 31 H HN -0.062 nan 8.280 nan 0.000 0.488 32 L N -0.747 120.469 121.223 -0.012 0.000 1.991 32 L HA -0.287 4.053 4.340 0.000 0.000 0.221 32 L C 2.410 179.276 176.870 -0.007 0.000 1.079 32 L CA 1.886 56.682 54.840 -0.074 0.000 0.778 32 L CB -0.461 41.609 42.059 0.017 0.000 0.893 32 L HN 0.315 nan 8.230 nan 0.000 0.437 33 L N -1.125 120.147 121.223 0.082 0.000 2.013 33 L HA -0.283 4.057 4.340 0.000 0.000 0.212 33 L C 2.109 179.081 176.870 0.170 0.000 1.073 33 L CA 2.343 57.254 54.840 0.119 0.000 0.753 33 L CB -1.102 41.044 42.059 0.146 0.000 0.890 33 L HN 0.533 nan 8.230 nan 0.000 0.432 34 W N 0.952 122.253 121.300 0.001 0.000 2.301 34 W HA -0.305 4.355 4.660 0.000 0.000 0.325 34 W C 2.717 179.242 176.519 0.010 0.000 1.250 34 W CA 2.313 59.669 57.345 0.019 0.000 1.261 34 W CB -0.548 28.933 29.460 0.036 0.000 1.157 34 W HN 0.287 nan 8.180 nan 0.000 0.473 35 E N -0.580 119.526 120.200 -0.157 0.000 2.187 35 E HA -0.272 4.079 4.350 0.000 0.000 0.199 35 E C 1.896 178.414 176.600 -0.138 0.000 1.004 35 E CA 2.204 58.418 56.400 -0.311 0.000 0.813 35 E CB -0.192 29.371 29.700 -0.228 0.000 0.736 35 E HN 0.249 nan 8.360 nan 0.000 0.468 36 V N -0.160 119.721 119.914 -0.056 0.000 2.283 36 V HA -0.205 3.915 4.120 0.000 0.000 0.243 36 V C 2.305 178.489 176.094 0.150 0.000 1.039 36 V CA 1.437 63.773 62.300 0.060 0.000 1.016 36 V CB -0.366 31.491 31.823 0.055 0.000 0.650 36 V HN 0.177 nan 8.190 nan 0.000 0.449 37 V N 0.016 119.958 119.914 0.047 0.000 2.759 37 V HA -0.186 3.934 4.120 0.000 0.000 0.256 37 V C 2.504 178.494 176.094 -0.173 0.000 1.080 37 V CA 1.842 64.132 62.300 -0.018 0.000 1.101 37 V CB -0.970 30.896 31.823 0.071 0.000 0.698 37 V HN 0.437 nan 8.190 nan 0.000 0.477 38 R N -0.845 119.493 120.500 -0.269 0.000 2.075 38 R HA -0.225 4.116 4.340 0.000 0.000 0.232 38 R C 2.174 178.377 176.300 -0.161 0.000 1.126 38 R CA 2.138 58.030 56.100 -0.347 0.000 0.963 38 R CB -0.331 29.582 30.300 -0.644 0.000 0.858 38 R HN 0.673 nan 8.270 nan 0.000 0.435 39 W N 1.676 122.788 121.300 -0.312 0.000 2.363 39 W HA -0.175 4.486 4.660 0.000 0.000 0.296 39 W C 1.749 178.046 176.519 -0.369 0.000 1.212 39 W CA 1.392 58.462 57.345 -0.459 0.000 1.260 39 W CB -0.091 29.061 29.460 -0.513 0.000 1.131 39 W HN 0.128 nan 8.180 nan 0.000 0.530 40 Q N 0.149 119.706 119.800 -0.405 0.000 1.994 40 Q HA -0.179 4.162 4.340 0.000 0.000 0.198 40 Q C 2.406 178.093 176.000 -0.521 0.000 0.976 40 Q CA 1.645 57.087 55.803 -0.603 0.000 0.828 40 Q CB -0.922 27.633 28.738 -0.305 0.000 0.894 40 Q HN 0.315 nan 8.270 nan 0.000 0.432 41 L N 0.496 121.441 121.223 -0.464 0.000 2.450 41 L HA -0.141 4.199 4.340 0.000 0.000 0.224 41 L C 1.955 178.636 176.870 -0.314 0.000 1.149 41 L CA 0.350 54.934 54.840 -0.427 0.000 0.816 41 L CB -0.300 41.498 42.059 -0.435 0.000 0.932 41 L HN 0.228 nan 8.230 nan 0.000 0.449 42 A N 1.259 123.885 122.820 -0.323 0.000 1.838 42 A HA -0.197 4.124 4.320 0.000 0.000 0.215 42 A C 2.089 179.509 177.584 -0.273 0.000 1.273 42 A CA 1.269 53.160 52.037 -0.244 0.000 0.602 42 A CB -0.574 18.322 19.000 -0.173 0.000 0.934 42 A HN 0.449 nan 8.150 nan 0.000 0.461 43 K N 0.654 120.792 120.400 -0.437 0.000 2.163 43 K HA -0.274 4.046 4.320 0.000 0.000 0.210 43 K C 1.361 177.799 176.600 -0.269 0.000 1.048 43 K CA 1.979 58.027 56.287 -0.399 0.000 0.928 43 K CB -0.589 31.517 32.500 -0.656 0.000 0.716 43 K HN 0.581 nan 8.250 nan 0.000 0.459 44 R N 1.465 121.791 120.500 -0.290 0.000 3.385 44 R HA 0.128 4.468 4.340 0.000 0.000 0.236 44 R C -0.459 175.754 176.300 -0.145 0.000 1.663 44 R CA -0.284 55.695 56.100 -0.200 0.000 1.444 44 R CB -0.049 30.129 30.300 -0.204 0.000 1.218 44 R HN 0.108 nan 8.270 nan 0.000 0.575 45 R N 0.339 120.772 120.500 -0.112 0.000 2.428 45 R HA 0.200 4.540 4.340 0.000 0.000 0.294 45 R C 0.499 176.792 176.300 -0.013 0.000 1.000 45 R CA -0.857 55.198 56.100 -0.076 0.000 0.960 45 R CB 1.333 31.564 30.300 -0.114 0.000 1.076 45 R HN 0.073 nan 8.270 nan 0.000 0.475 46 R N 1.439 121.930 120.500 -0.015 0.000 2.064 46 R HA -0.023 4.317 4.340 0.000 0.000 0.228 46 R C 0.359 176.697 176.300 0.063 0.000 1.144 46 R CA 1.839 57.945 56.100 0.010 0.000 0.932 46 R CB -0.583 29.716 30.300 -0.002 0.000 0.833 46 R HN 0.999 nan 8.270 nan 0.000 0.429 47 G N -0.211 108.660 108.800 0.118 0.000 2.368 47 G HA2 -0.217 3.744 3.960 0.000 0.000 0.290 47 G HA3 -0.217 3.744 3.960 0.000 0.000 0.290 47 G C 0.053 175.015 174.900 0.104 0.000 1.098 47 G CA 0.639 45.867 45.100 0.214 0.000 1.073 47 G HN 0.563 nan 8.290 nan 0.000 0.511 48 T N -3.457 111.143 114.554 0.075 0.000 3.415 48 T HA 0.684 5.034 4.350 0.000 0.000 0.282 48 T C 0.453 175.176 174.700 0.039 0.000 1.007 48 T CA 0.708 62.833 62.100 0.042 0.000 0.958 48 T CB 1.152 70.034 68.868 0.023 0.000 1.171 48 T HN 1.743 nan 8.240 nan 0.000 0.500 49 A N 1.300 124.155 122.820 0.058 0.000 2.412 49 A HA 0.732 5.052 4.320 0.000 0.000 0.334 49 A C 0.203 177.812 177.584 0.043 0.000 1.419 49 A CA -0.680 51.388 52.037 0.051 0.000 0.930 49 A CB 0.353 19.392 19.000 0.065 0.000 1.149 49 A HN 0.487 nan 8.150 nan 0.000 0.515 50 S N 2.580 118.297 115.700 0.027 0.000 2.659 50 S HA 0.638 5.108 4.470 0.000 0.000 0.312 50 S C 0.226 174.835 174.600 0.015 0.000 1.114 50 S CA -0.046 58.166 58.200 0.020 0.000 1.063 50 S CB 0.571 63.777 63.200 0.011 0.000 0.996 50 S HN 0.952 nan 8.310 nan 0.000 0.478 51 T N 2.294 116.860 114.554 0.020 0.000 2.881 51 T HA 0.548 4.898 4.350 0.000 0.000 0.278 51 T C -0.443 174.261 174.700 0.006 0.000 0.982 51 T CA -0.844 61.265 62.100 0.015 0.000 0.989 51 T CB 0.633 69.517 68.868 0.026 0.000 1.058 51 T HN 0.590 nan 8.240 nan 0.000 0.529 52 K N 0.878 121.275 120.400 -0.005 0.000 2.274 52 K HA 0.410 4.730 4.320 0.000 0.000 0.262 52 K C 0.103 176.695 176.600 -0.012 0.000 0.961 52 K CA -0.591 55.685 56.287 -0.017 0.000 0.833 52 K CB 1.802 34.277 32.500 -0.043 0.000 1.102 52 K HN 0.662 nan 8.250 nan 0.000 0.436 53 T N 0.951 115.503 114.554 -0.004 0.000 2.802 53 T HA 0.009 4.359 4.350 0.000 0.000 0.305 53 T C 1.498 176.192 174.700 -0.011 0.000 1.053 53 T CA -0.092 62.011 62.100 0.004 0.000 1.058 53 T CB 0.526 69.403 68.868 0.016 0.000 0.988 53 T HN 0.729 nan 8.240 nan 0.000 0.539 54 R N 1.469 121.966 120.500 -0.003 0.000 2.261 54 R HA -0.010 4.330 4.340 0.000 0.000 0.236 54 R C 1.677 177.976 176.300 -0.002 0.000 1.141 54 R CA 1.843 57.944 56.100 0.001 0.000 1.001 54 R CB -0.497 29.809 30.300 0.009 0.000 0.866 54 R HN 0.560 nan 8.270 nan 0.000 0.468 55 G N -0.217 108.580 108.800 -0.005 0.000 3.126 55 G HA2 0.024 3.984 3.960 0.000 0.000 0.224 55 G HA3 0.024 3.984 3.960 0.000 0.000 0.224 55 G C 0.261 175.148 174.900 -0.022 0.000 1.142 55 G CA -0.314 44.782 45.100 -0.006 0.000 0.759 55 G HN 0.433 nan 8.290 nan 0.000 0.550 56 E N 0.105 120.283 120.200 -0.037 0.000 2.789 56 E HA 0.243 4.594 4.350 0.000 0.000 0.208 56 E C -0.616 175.927 176.600 -0.094 0.000 0.988 56 E CA -0.157 56.212 56.400 -0.052 0.000 1.092 56 E CB 1.641 31.318 29.700 -0.038 0.000 1.066 56 E HN 0.110 nan 8.360 nan 0.000 0.465 57 V N 1.043 120.881 119.914 -0.126 0.000 2.630 57 V HA 0.309 4.429 4.120 0.000 0.000 0.305 57 V C 0.915 176.842 176.094 -0.279 0.000 1.046 57 V CA -0.410 61.741 62.300 -0.250 0.000 0.934 57 V CB 1.651 33.276 31.823 -0.329 0.000 1.003 57 V HN 0.250 nan 8.190 nan 0.000 0.451 58 A N 2.853 125.446 122.820 -0.378 0.000 2.236 58 A HA 0.137 4.457 4.320 0.000 0.000 0.214 58 A C 0.269 177.785 177.584 -0.112 0.000 1.287 58 A CA 0.518 52.415 52.037 -0.234 0.000 0.909 58 A CB -0.802 18.085 19.000 -0.188 0.000 0.839 58 A HN 0.636 nan 8.150 nan 0.000 0.486 59 Y N -1.068 119.190 120.300 -0.070 0.000 2.408 59 Y HA 0.538 5.089 4.550 0.000 0.000 0.324 59 Y C 1.115 176.969 175.900 -0.076 0.000 1.302 59 Y CA -1.671 56.376 58.100 -0.089 0.000 1.384 59 Y CB 0.328 38.711 38.460 -0.127 0.000 1.367 59 Y HN 0.097 nan 8.280 nan 0.000 0.525 60 S N -0.923 114.839 115.700 0.103 0.000 2.713 60 S HA 0.520 4.990 4.470 0.000 0.000 0.283 60 S C 1.149 175.752 174.600 0.004 0.000 1.161 60 S CA -0.109 58.107 58.200 0.026 0.000 0.999 60 S CB 0.916 64.113 63.200 -0.004 0.000 1.039 60 S HN 0.872 nan 8.310 nan 0.000 0.548 61 G N 0.942 109.740 108.800 -0.002 0.000 2.551 61 G HA2 0.043 4.003 3.960 0.000 0.000 0.216 61 G HA3 0.043 4.003 3.960 0.000 0.000 0.216 61 G C 0.602 175.494 174.900 -0.013 0.000 1.137 61 G CA -0.209 44.890 45.100 -0.003 0.000 0.798 61 G HN 0.689 nan 8.290 nan 0.000 0.536 62 R N 0.842 121.326 120.500 -0.026 0.000 2.466 62 R HA -0.075 4.265 4.340 0.000 0.000 0.280 62 R C 0.053 176.328 176.300 -0.042 0.000 0.926 62 R CA 0.515 56.595 56.100 -0.035 0.000 1.127 62 R CB 0.225 30.493 30.300 -0.053 0.000 0.871 62 R HN 0.142 nan 8.270 nan 0.000 0.421 63 K N 5.844 126.233 120.400 -0.018 0.000 2.184 63 K HA 0.016 4.336 4.320 0.000 0.000 0.259 63 K C 1.619 178.203 176.600 -0.027 0.000 1.119 63 K CA -0.127 56.160 56.287 0.001 0.000 0.991 63 K CB 0.077 32.601 32.500 0.041 0.000 1.522 63 K HN 0.651 nan 8.250 nan 0.000 0.405 64 I N 3.325 123.819 120.570 -0.127 0.000 2.271 64 I HA -0.285 3.885 4.170 0.000 0.000 0.252 64 I C -0.363 175.568 176.117 -0.310 0.000 1.043 64 I CA 1.666 62.772 61.300 -0.323 0.000 1.337 64 I CB 0.173 37.837 38.000 -0.561 0.000 1.024 64 I HN 0.542 nan 8.210 nan 0.000 0.437 65 W N -0.741 120.614 121.300 0.093 0.000 2.950 65 W HA 0.367 5.027 4.660 0.000 0.000 0.340 65 W C -1.780 174.764 176.519 0.041 0.000 1.139 65 W CA -2.100 55.286 57.345 0.070 0.000 1.188 65 W CB -0.235 29.276 29.460 0.085 0.000 1.426 65 W HN -0.296 nan 8.180 nan 0.000 0.531 66 P HA -0.276 nan 4.420 nan 0.000 0.225 66 P C 1.026 178.382 177.300 0.094 0.000 1.141 66 P CA 2.326 65.509 63.100 0.138 0.000 0.774 66 P CB 0.346 32.096 31.700 0.084 0.000 0.760 67 Q N -3.303 116.581 119.800 0.140 0.000 2.604 67 Q HA -0.333 4.007 4.340 0.000 0.000 0.160 67 Q C 0.936 176.955 176.000 0.032 0.000 1.724 67 Q CA 2.360 58.215 55.803 0.087 0.000 1.083 67 Q CB -1.596 27.177 28.738 0.059 0.000 1.016 67 Q HN 0.189 nan 8.270 nan 0.000 0.939 68 K N -1.149 119.248 120.400 -0.004 0.000 3.934 68 K HA 0.369 4.689 4.320 0.000 0.000 0.239 68 K C 0.147 176.785 176.600 0.064 0.000 1.230 68 K CA 0.667 56.951 56.287 -0.006 0.000 1.588 68 K CB -0.116 32.309 32.500 -0.125 0.000 2.333 68 K HN 0.444 nan 8.250 nan 0.000 0.482 69 H N 1.005 120.053 119.070 -0.037 0.000 3.761 69 H HA 0.040 4.596 4.556 0.000 0.000 0.261 69 H C 0.061 175.338 175.328 -0.086 0.000 1.143 69 H CA 0.197 56.211 56.048 -0.056 0.000 1.239 69 H CB -0.235 29.504 29.762 -0.038 0.000 1.344 69 H HN 0.314 nan 8.280 nan 0.000 0.733 70 T N -1.478 113.058 114.554 -0.031 0.000 2.937 70 T HA 0.053 4.403 4.350 0.000 0.000 0.260 70 T C 2.149 176.719 174.700 -0.216 0.000 1.051 70 T CA 0.850 62.848 62.100 -0.170 0.000 1.141 70 T CB 0.226 68.884 68.868 -0.350 0.000 0.879 70 T HN 0.719 nan 8.240 nan 0.000 0.459 71 G N 1.290 109.974 108.800 -0.194 0.000 2.313 71 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 71 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 71 G C 0.485 175.238 174.900 -0.244 0.000 1.023 71 G CA -0.411 44.579 45.100 -0.183 0.000 0.626 71 G HN 0.362 nan 8.290 nan 0.000 0.503 72 R N 1.116 121.364 120.500 -0.420 0.000 2.668 72 R HA 0.710 5.050 4.340 0.000 0.000 0.268 72 R C 0.939 177.023 176.300 -0.361 0.000 1.232 72 R CA 0.261 56.058 56.100 -0.505 0.000 1.166 72 R CB -0.253 29.374 30.300 -1.122 0.000 1.179 72 R HN 0.745 nan 8.270 nan 0.000 0.606 73 A N 1.149 123.797 122.820 -0.287 0.000 2.366 73 A HA 0.203 4.523 4.320 0.000 0.000 0.249 73 A C 0.230 177.639 177.584 -0.292 0.000 1.084 73 A CA -0.364 51.507 52.037 -0.277 0.000 0.794 73 A CB 0.159 18.976 19.000 -0.305 0.000 1.034 73 A HN 0.685 nan 8.150 nan 0.000 0.491 74 R N 1.473 121.829 120.500 -0.240 0.000 2.537 74 R HA 0.372 4.712 4.340 0.000 0.000 0.280 74 R C -1.077 175.137 176.300 -0.142 0.000 1.058 74 R CA 0.265 56.311 56.100 -0.090 0.000 1.057 74 R CB 0.201 30.475 30.300 -0.043 0.000 0.973 74 R HN 0.740 nan 8.270 nan 0.000 0.438 75 H N 0.767 119.973 119.070 0.227 0.000 3.012 75 H HA 0.357 4.913 4.556 0.000 0.000 0.367 75 H C -0.007 175.390 175.328 0.114 0.000 1.211 75 H CA -0.287 55.858 56.048 0.161 0.000 1.139 75 H CB 2.012 31.877 29.762 0.171 0.000 1.838 75 H HN 0.803 nan 8.280 nan 0.000 0.550 76 G N 0.331 109.273 108.800 0.237 0.000 3.223 76 G HA2 0.127 4.087 3.960 0.000 0.000 0.198 76 G HA3 0.127 4.087 3.960 0.000 0.000 0.198 76 G C -0.239 174.700 174.900 0.065 0.000 1.980 76 G CA -0.126 45.049 45.100 0.125 0.000 0.828 76 G HN 0.662 nan 8.290 nan 0.000 0.680 77 D N 0.005 120.429 120.400 0.040 0.000 2.326 77 D HA 0.204 4.844 4.640 0.000 0.000 0.248 77 D C 1.430 177.692 176.300 -0.064 0.000 1.001 77 D CA -0.690 53.284 54.000 -0.044 0.000 0.961 77 D CB 1.959 42.743 40.800 -0.027 0.000 1.183 77 D HN 0.455 nan 8.370 nan 0.000 0.502 78 I N -2.687 117.674 120.570 -0.348 0.000 3.369 78 I HA 0.127 4.297 4.170 0.000 0.000 0.288 78 I C 1.518 177.501 176.117 -0.223 0.000 1.321 78 I CA 0.238 61.049 61.300 -0.815 0.000 1.358 78 I CB -0.573 36.724 38.000 -1.172 0.000 1.038 78 I HN 0.397 nan 8.210 nan 0.000 0.516 79 G N 1.191 110.004 108.800 0.021 0.000 2.712 79 G HA2 0.280 4.240 3.960 0.000 0.000 0.212 79 G HA3 0.280 4.240 3.960 0.000 0.000 0.212 79 G C 0.897 175.858 174.900 0.101 0.000 1.142 79 G CA 0.289 45.455 45.100 0.110 0.000 0.789 79 G HN 0.565 nan 8.290 nan 0.000 0.535 80 A N 1.659 124.559 122.820 0.133 0.000 2.520 80 A HA 0.434 4.754 4.320 0.000 0.000 0.245 80 A C -0.009 177.645 177.584 0.116 0.000 1.072 80 A CA -0.569 51.539 52.037 0.118 0.000 0.761 80 A CB 0.664 19.741 19.000 0.129 0.000 1.004 80 A HN 0.164 nan 8.150 nan 0.000 0.499 81 P HA -0.301 nan 4.420 nan 0.000 0.218 81 P C 1.433 178.762 177.300 0.048 0.000 1.165 81 P CA 2.291 65.412 63.100 0.037 0.000 0.922 81 P CB -0.347 31.345 31.700 -0.015 0.000 0.794 82 I N -5.369 115.211 120.570 0.017 0.000 3.055 82 I HA -0.104 4.067 4.170 0.000 0.000 0.277 82 I C 0.932 177.037 176.117 -0.020 0.000 1.306 82 I CA 1.156 62.448 61.300 -0.015 0.000 1.426 82 I CB -1.119 36.854 38.000 -0.045 0.000 1.081 82 I HN -0.291 nan 8.210 nan 0.000 0.502 83 F N 2.214 122.132 119.950 -0.054 0.000 2.752 83 F HA 0.353 4.880 4.527 0.000 0.000 0.332 83 F C 1.164 176.939 175.800 -0.041 0.000 1.188 83 F CA -0.830 57.119 58.000 -0.085 0.000 1.296 83 F CB -0.761 38.160 39.000 -0.132 0.000 1.526 83 F HN -0.078 nan 8.300 nan 0.000 0.576 84 V N 1.265 121.303 119.914 0.207 0.000 0.688 84 V HA -0.422 3.698 4.120 0.000 0.000 0.092 84 V C 1.879 178.047 176.094 0.124 0.000 0.829 84 V CA 2.081 64.466 62.300 0.142 0.000 3.108 84 V CB -1.541 30.363 31.823 0.134 0.000 0.220 84 V HN 0.563 nan 8.190 nan 0.000 0.148 85 G N 1.757 110.623 108.800 0.110 0.000 3.100 85 G HA2 0.426 4.386 3.960 0.000 0.000 0.246 85 G HA3 0.426 4.386 3.960 0.000 0.000 0.246 85 G C 0.139 175.151 174.900 0.187 0.000 0.898 85 G CA 0.787 45.962 45.100 0.126 0.000 1.934 85 G HN 1.245 nan 8.290 nan 0.000 0.600 86 G N -0.982 107.899 108.800 0.136 0.000 2.735 86 G HA2 0.661 4.621 3.960 0.000 0.000 0.301 86 G HA3 0.661 4.621 3.960 0.000 0.000 0.301 86 G C 0.389 175.319 174.900 0.050 0.000 1.279 86 G CA -0.244 44.930 45.100 0.123 0.000 1.019 86 G HN 0.462 nan 8.290 nan 0.000 0.497 87 G N -1.728 107.089 108.800 0.028 0.000 2.667 87 G HA2 0.443 4.403 3.960 0.000 0.000 0.250 87 G HA3 0.443 4.403 3.960 0.000 0.000 0.250 87 G C -0.383 174.519 174.900 0.004 0.000 1.212 87 G CA -0.048 45.051 45.100 -0.002 0.000 0.874 87 G HN 0.809 nan 8.290 nan 0.000 0.561 88 V N -0.240 119.672 119.914 -0.003 0.000 2.975 88 V HA 0.476 4.596 4.120 0.000 0.000 0.318 88 V C 0.959 177.037 176.094 -0.027 0.000 1.077 88 V CA -0.624 61.673 62.300 -0.006 0.000 1.000 88 V CB 2.000 33.828 31.823 0.008 0.000 1.066 88 V HN 0.579 nan 8.190 nan 0.000 0.452 89 V N 2.514 122.390 119.914 -0.063 0.000 2.987 89 V HA 0.094 4.215 4.120 0.000 0.000 0.130 89 V C 0.958 177.015 176.094 -0.062 0.000 0.992 89 V CA 0.364 62.561 62.300 -0.172 0.000 1.418 89 V CB -0.443 31.181 31.823 -0.331 0.000 0.961 89 V HN 0.738 nan 8.190 nan 0.000 0.398 90 F N 2.182 122.142 119.950 0.017 0.000 2.778 90 F HA 0.347 4.874 4.527 0.000 0.000 0.295 90 F C 1.444 177.254 175.800 0.016 0.000 1.262 90 F CA -0.702 57.307 58.000 0.015 0.000 1.429 90 F CB -1.756 37.253 39.000 0.015 0.000 1.072 90 F HN 0.355 nan 8.300 nan 0.000 0.514 91 G N 2.420 111.318 108.800 0.164 0.000 2.464 91 G HA2 0.125 4.085 3.960 0.000 0.000 0.231 91 G HA3 0.125 4.085 3.960 0.000 0.000 0.231 91 G C -2.076 172.887 174.900 0.104 0.000 1.267 91 G CA -0.784 44.380 45.100 0.105 0.000 0.863 91 G HN 0.090 nan 8.290 nan 0.000 0.559 92 P HA 0.177 nan 4.420 nan 0.000 0.269 92 P C -0.463 176.867 177.300 0.049 0.000 1.209 92 P CA -0.003 63.138 63.100 0.068 0.000 0.776 92 P CB 1.149 32.898 31.700 0.081 0.000 0.876 93 K N 2.183 122.599 120.400 0.026 0.000 2.238 93 K HA 0.466 4.786 4.320 0.000 0.000 0.239 93 K C -2.267 174.332 176.600 -0.001 0.000 0.987 93 K CA -2.275 54.018 56.287 0.010 0.000 0.857 93 K CB 0.973 33.470 32.500 -0.006 0.000 1.154 93 K HN 0.375 nan 8.250 nan 0.000 0.439 94 P HA 0.138 nan 4.420 nan 0.000 0.271 94 P C -0.687 176.586 177.300 -0.044 0.000 1.220 94 P CA 0.071 63.172 63.100 0.002 0.000 0.768 94 P CB 0.585 32.288 31.700 0.004 0.000 0.848 95 R N 0.542 120.995 120.500 -0.079 0.000 2.741 95 R HA 0.495 4.835 4.340 0.000 0.000 0.276 95 R C -1.786 174.354 176.300 -0.267 0.000 1.028 95 R CA -0.978 55.007 56.100 -0.191 0.000 0.865 95 R CB 0.290 30.408 30.300 -0.303 0.000 1.268 95 R HN 0.177 nan 8.270 nan 0.000 0.475 96 D N 0.051 120.311 120.400 -0.234 0.000 2.225 96 D HA 0.258 4.898 4.640 0.000 0.000 0.248 96 D C -0.610 175.570 176.300 -0.200 0.000 1.096 96 D CA -0.380 53.549 54.000 -0.119 0.000 0.863 96 D CB 0.710 41.477 40.800 -0.054 0.000 1.156 96 D HN 0.532 nan 8.370 nan 0.000 0.450 97 Y N 1.280 121.581 120.300 0.002 0.000 2.458 97 Y HA 0.174 4.724 4.550 0.000 0.000 0.256 97 Y C 0.943 176.889 175.900 0.078 0.000 1.159 97 Y CA -0.423 57.694 58.100 0.028 0.000 1.261 97 Y CB 0.162 38.623 38.460 0.003 0.000 1.119 97 Y HN 0.276 nan 8.280 nan 0.000 0.524 98 S N -0.243 115.557 115.700 0.166 0.000 2.690 98 S HA 0.683 5.153 4.470 0.000 0.000 0.291 98 S C -0.740 174.023 174.600 0.272 0.000 1.138 98 S CA -0.539 57.734 58.200 0.123 0.000 1.013 98 S CB 1.341 64.498 63.200 -0.072 0.000 1.053 98 S HN 0.267 nan 8.310 nan 0.000 0.539 99 Y N -1.801 118.604 120.300 0.174 0.000 2.876 99 Y HA 0.749 5.299 4.550 0.000 0.000 0.317 99 Y C -0.385 175.665 175.900 0.249 0.000 1.369 99 Y CA -1.375 56.832 58.100 0.178 0.000 1.101 99 Y CB 0.433 38.970 38.460 0.128 0.000 1.346 99 Y HN 0.474 nan 8.280 nan 0.000 0.505 100 T N 3.106 117.862 114.554 0.337 0.000 3.262 100 T HA 0.293 4.644 4.350 0.000 0.000 0.374 100 T C -0.637 174.079 174.700 0.028 0.000 1.504 100 T CA -0.329 61.861 62.100 0.151 0.000 1.158 100 T CB -0.553 68.368 68.868 0.090 0.000 1.157 100 T HN 0.502 nan 8.240 nan 0.000 0.644 101 L N 4.915 125.990 121.223 -0.248 0.000 2.525 101 L HA 0.227 4.567 4.340 0.000 0.000 0.278 101 L C -2.004 174.668 176.870 -0.330 0.000 1.218 101 L CA -1.480 53.095 54.840 -0.442 0.000 0.878 101 L CB 0.022 41.324 42.059 -1.261 0.000 1.127 101 L HN 0.276 nan 8.230 nan 0.000 0.492 102 P HA -0.044 nan 4.420 nan 0.000 0.261 102 P C -0.095 177.090 177.300 -0.193 0.000 1.173 102 P CA 0.379 63.388 63.100 -0.152 0.000 0.760 102 P CB 0.369 32.005 31.700 -0.107 0.000 0.783 103 K N 2.608 122.920 120.400 -0.146 0.000 2.155 103 K HA -0.109 4.212 4.320 0.000 0.000 0.203 103 K C 1.340 177.865 176.600 -0.125 0.000 1.052 103 K CA 1.239 57.440 56.287 -0.144 0.000 0.948 103 K CB -0.062 32.380 32.500 -0.096 0.000 0.728 103 K HN 0.391 nan 8.250 nan 0.000 0.448 104 K N 0.793 121.134 120.400 -0.098 0.000 2.574 104 K HA -0.030 4.291 4.320 0.000 0.000 0.193 104 K C 0.643 177.190 176.600 -0.088 0.000 1.035 104 K CA 0.467 56.705 56.287 -0.082 0.000 0.982 104 K CB 0.356 32.820 32.500 -0.061 0.000 0.795 104 K HN -0.031 nan 8.250 nan 0.000 0.491 105 V N 0.068 119.909 119.914 -0.122 0.000 3.330 105 V HA 0.092 4.212 4.120 0.000 0.000 0.309 105 V C 1.080 177.077 176.094 -0.162 0.000 1.481 105 V CA -0.166 62.062 62.300 -0.120 0.000 1.068 105 V CB 0.340 32.087 31.823 -0.127 0.000 0.935 105 V HN 0.131 nan 8.190 nan 0.000 0.453 106 R N 0.456 120.845 120.500 -0.185 0.000 2.317 106 R HA 0.219 4.559 4.340 0.000 0.000 0.208 106 R C 1.317 177.560 176.300 -0.095 0.000 0.914 106 R CA 0.293 56.279 56.100 -0.190 0.000 1.060 106 R CB 0.251 30.413 30.300 -0.231 0.000 1.015 106 R HN 0.385 nan 8.270 nan 0.000 0.498 107 K N 0.275 120.621 120.400 -0.090 0.000 2.313 107 K HA 0.160 4.480 4.320 0.000 0.000 0.215 107 K C 1.607 178.178 176.600 -0.048 0.000 1.109 107 K CA -0.273 55.968 56.287 -0.076 0.000 0.895 107 K CB -0.165 32.278 32.500 -0.095 0.000 1.234 107 K HN -0.232 nan 8.250 nan 0.000 0.463 108 K N 0.902 121.274 120.400 -0.048 0.000 2.091 108 K HA -0.220 4.100 4.320 0.000 0.000 0.225 108 K C 2.046 178.651 176.600 0.008 0.000 1.028 108 K CA 2.459 58.733 56.287 -0.021 0.000 0.965 108 K CB -1.133 31.352 32.500 -0.024 0.000 0.786 108 K HN 0.473 nan 8.250 nan 0.000 0.459 109 G N 0.675 109.481 108.800 0.009 0.000 2.623 109 G HA2 -0.082 3.878 3.960 0.000 0.000 0.214 109 G HA3 -0.082 3.878 3.960 0.000 0.000 0.214 109 G C 1.357 176.299 174.900 0.071 0.000 1.138 109 G CA 0.066 45.191 45.100 0.041 0.000 0.794 109 G HN 0.247 nan 8.290 nan 0.000 0.535 110 L N 0.735 121.997 121.223 0.065 0.000 2.156 110 L HA 0.172 4.513 4.340 0.000 0.000 0.208 110 L C 2.654 179.647 176.870 0.206 0.000 1.095 110 L CA 1.840 56.751 54.840 0.119 0.000 0.770 110 L CB -0.760 41.356 42.059 0.094 0.000 0.914 110 L HN 0.256 nan 8.230 nan 0.000 0.439 111 A N 0.447 123.361 122.820 0.157 0.000 1.832 111 A HA -0.242 4.078 4.320 0.000 0.000 0.214 111 A C 2.243 179.925 177.584 0.164 0.000 1.200 111 A CA 1.772 53.943 52.037 0.224 0.000 0.610 111 A CB -0.642 18.415 19.000 0.095 0.000 0.842 111 A HN 0.436 nan 8.150 nan 0.000 0.444 112 M N -0.451 119.214 119.600 0.107 0.000 2.128 112 M HA -0.350 4.131 4.480 0.000 0.000 0.253 112 M C 2.413 178.768 176.300 0.091 0.000 1.079 112 M CA 1.942 57.296 55.300 0.091 0.000 1.082 112 M CB -0.471 32.174 32.600 0.076 0.000 1.335 112 M HN 0.561 nan 8.290 nan 0.000 0.401 113 A N -0.651 122.225 122.820 0.092 0.000 1.855 113 A HA -0.103 4.217 4.320 0.000 0.000 0.215 113 A C 2.126 179.741 177.584 0.051 0.000 1.191 113 A CA 1.676 53.758 52.037 0.075 0.000 0.613 113 A CB -0.968 18.079 19.000 0.078 0.000 0.829 113 A HN 0.315 nan 8.150 nan 0.000 0.442 114 V N 0.128 120.061 119.914 0.031 0.000 2.332 114 V HA -0.274 3.846 4.120 0.000 0.000 0.248 114 V C 2.956 179.080 176.094 0.051 0.000 1.055 114 V CA 1.920 64.192 62.300 -0.047 0.000 1.038 114 V CB -1.452 30.220 31.823 -0.252 0.000 0.651 114 V HN 0.654 nan 8.190 nan 0.000 0.450 115 A N 0.625 123.503 122.820 0.097 0.000 1.830 115 A HA -0.345 3.975 4.320 0.000 0.000 0.214 115 A C 2.064 179.698 177.584 0.083 0.000 1.218 115 A CA 2.257 54.358 52.037 0.106 0.000 0.628 115 A CB -1.240 17.822 19.000 0.103 0.000 0.860 115 A HN 0.572 nan 8.150 nan 0.000 0.454 116 D N -1.326 119.118 120.400 0.074 0.000 2.218 116 D HA -0.270 4.370 4.640 0.000 0.000 0.194 116 D C 1.997 178.332 176.300 0.057 0.000 1.007 116 D CA 2.063 56.101 54.000 0.063 0.000 0.879 116 D CB -0.052 40.786 40.800 0.063 0.000 0.918 116 D HN 0.317 nan 8.370 nan 0.000 0.449 117 R N 0.254 120.788 120.500 0.056 0.000 2.073 117 R HA 0.037 4.377 4.340 0.000 0.000 0.234 117 R C 2.073 178.407 176.300 0.056 0.000 1.134 117 R CA 1.850 57.981 56.100 0.051 0.000 0.952 117 R CB -1.077 29.248 30.300 0.042 0.000 0.850 117 R HN 0.230 nan 8.270 nan 0.000 0.433 118 A N 0.594 123.456 122.820 0.069 0.000 1.877 118 A HA -0.171 4.149 4.320 0.000 0.000 0.216 118 A C 2.249 179.869 177.584 0.060 0.000 1.186 118 A CA 1.617 53.699 52.037 0.075 0.000 0.620 118 A CB -0.661 18.402 19.000 0.105 0.000 0.822 118 A HN 0.421 nan 8.150 nan 0.000 0.443 119 R N -0.113 120.423 120.500 0.059 0.000 2.136 119 R HA -0.241 4.099 4.340 0.000 0.000 0.242 119 R C 2.012 178.336 176.300 0.040 0.000 1.131 119 R CA 2.231 58.360 56.100 0.049 0.000 0.937 119 R CB -0.422 29.907 30.300 0.049 0.000 0.863 119 R HN 0.672 nan 8.270 nan 0.000 0.435 120 E N -1.595 118.628 120.200 0.040 0.000 2.265 120 E HA -0.108 4.243 4.350 0.000 0.000 0.196 120 E C 1.117 177.735 176.600 0.029 0.000 0.996 120 E CA 0.747 57.166 56.400 0.032 0.000 0.832 120 E CB 0.032 29.752 29.700 0.033 0.000 0.756 120 E HN 0.759 nan 8.360 nan 0.000 0.491 121 G N 1.016 109.837 108.800 0.035 0.000 2.253 121 G HA2 -0.307 3.654 3.960 0.000 0.000 0.251 121 G HA3 -0.307 3.654 3.960 0.000 0.000 0.251 121 G C 0.931 175.850 174.900 0.032 0.000 0.998 121 G CA 0.492 45.610 45.100 0.030 0.000 0.621 121 G HN 0.111 nan 8.290 nan 0.000 0.524 122 K N 0.049 120.470 120.400 0.035 0.000 2.589 122 K HA 0.053 4.373 4.320 0.000 0.000 0.195 122 K C 1.205 177.838 176.600 0.055 0.000 1.040 122 K CA 0.632 56.944 56.287 0.041 0.000 0.950 122 K CB -0.347 32.178 32.500 0.041 0.000 0.781 122 K HN 0.681 nan 8.250 nan 0.000 0.486 123 L N 1.165 122.423 121.223 0.059 0.000 2.331 123 L HA 0.357 4.697 4.340 0.000 0.000 0.278 123 L C -0.726 176.189 176.870 0.074 0.000 1.106 123 L CA -0.513 54.373 54.840 0.076 0.000 0.824 123 L CB 0.523 42.637 42.059 0.091 0.000 1.142 123 L HN -0.121 nan 8.230 nan 0.000 0.443 124 L N 6.582 127.862 121.223 0.095 0.000 2.438 124 L HA 0.511 4.851 4.340 0.000 0.000 0.270 124 L C -1.252 175.688 176.870 0.117 0.000 0.972 124 L CA -0.639 54.254 54.840 0.089 0.000 0.831 124 L CB 1.942 44.050 42.059 0.083 0.000 1.273 124 L HN 0.711 nan 8.230 nan 0.000 0.405 125 L N 5.651 126.923 121.223 0.081 0.000 2.335 125 L HA 0.711 5.051 4.340 0.000 0.000 0.268 125 L C 0.341 177.281 176.870 0.116 0.000 1.037 125 L CA -0.792 54.103 54.840 0.090 0.000 0.895 125 L CB 0.806 42.829 42.059 -0.060 0.000 1.266 125 L HN 0.451 nan 8.230 nan 0.000 0.439 126 V N 0.355 120.341 119.914 0.119 0.000 4.089 126 V HA 0.531 4.651 4.120 0.000 0.000 0.267 126 V C 0.720 176.829 176.094 0.026 0.000 0.997 126 V CA 0.851 63.179 62.300 0.047 0.000 0.788 126 V CB 1.137 32.987 31.823 0.045 0.000 1.175 126 V HN 0.880 nan 8.190 nan 0.000 0.383 127 E N -1.124 118.998 120.200 -0.129 0.000 1.898 127 E HA 0.272 4.622 4.350 0.000 0.000 0.203 127 E C 0.262 176.689 176.600 -0.287 0.000 1.004 127 E CA 0.373 56.708 56.400 -0.109 0.000 1.292 127 E CB -0.611 29.131 29.700 0.070 0.000 3.886 127 E HN 1.267 nan 8.360 nan 0.000 0.918 128 A N 0.940 123.581 122.820 -0.300 0.000 2.331 128 A HA 0.641 4.961 4.320 0.000 0.000 0.283 128 A C -0.919 176.300 177.584 -0.608 0.000 1.142 128 A CA -0.089 51.827 52.037 -0.201 0.000 0.812 128 A CB -0.010 19.047 19.000 0.095 0.000 1.074 128 A HN 0.123 nan 8.150 nan 0.000 0.497 129 F N 2.013 121.853 119.950 -0.184 0.000 2.794 129 F HA 0.392 4.919 4.527 0.000 0.000 0.353 129 F C 1.248 176.884 175.800 -0.273 0.000 1.371 129 F CA -0.354 57.331 58.000 -0.526 0.000 1.173 129 F CB 0.643 39.418 39.000 -0.374 0.000 1.693 129 F HN 0.711 nan 8.300 nan 0.000 0.606 130 A N 1.210 124.040 122.820 0.017 0.000 1.948 130 A HA -0.001 4.319 4.320 0.000 0.000 0.220 130 A C 1.785 179.431 177.584 0.104 0.000 1.177 130 A CA 1.369 53.491 52.037 0.142 0.000 0.636 130 A CB -0.984 18.195 19.000 0.298 0.000 0.815 130 A HN 0.606 nan 8.150 nan 0.000 0.449 131 G N -1.031 107.824 108.800 0.091 0.000 2.340 131 G HA2 0.442 4.402 3.960 0.000 0.000 0.245 131 G HA3 0.442 4.402 3.960 0.000 0.000 0.245 131 G C -0.551 174.353 174.900 0.007 0.000 1.294 131 G CA 0.658 45.812 45.100 0.091 0.000 0.896 131 G HN 0.864 nan 8.290 nan 0.000 0.522 132 V N 2.321 122.238 119.914 0.004 0.000 3.253 132 V HA 0.519 4.640 4.120 0.000 0.000 0.300 132 V C 0.062 176.140 176.094 -0.027 0.000 1.398 132 V CA -0.728 61.553 62.300 -0.031 0.000 1.067 132 V CB 1.536 33.354 31.823 -0.007 0.000 1.102 132 V HN 1.082 nan 8.190 nan 0.000 0.455 133 N N 1.851 120.527 118.700 -0.040 0.000 2.738 133 N HA -0.147 4.593 4.740 0.000 0.000 0.249 133 N C 0.474 175.960 175.510 -0.041 0.000 1.047 133 N CA 0.630 53.660 53.050 -0.033 0.000 0.707 133 N CB -0.895 37.584 38.487 -0.013 0.000 0.937 133 N HN 1.750 nan 8.380 nan 0.000 0.545 134 G N 0.548 109.307 108.800 -0.068 0.000 2.101 134 G HA2 -0.244 3.716 3.960 0.000 0.000 0.247 134 G HA3 -0.244 3.716 3.960 0.000 0.000 0.247 134 G C -0.173 174.700 174.900 -0.045 0.000 0.740 134 G CA 1.043 46.097 45.100 -0.075 0.000 1.130 134 G HN 0.469 nan 8.290 nan 0.000 0.342 135 K N 0.894 121.277 120.400 -0.028 0.000 2.565 135 K HA 0.580 4.900 4.320 0.000 0.000 0.249 135 K C 1.332 177.959 176.600 0.044 0.000 0.958 135 K CA -0.082 56.210 56.287 0.009 0.000 0.806 135 K CB 0.683 33.198 32.500 0.026 0.000 1.194 135 K HN 0.035 nan 8.250 nan 0.000 0.434 136 T N 2.806 117.386 114.554 0.044 0.000 2.607 136 T HA -0.170 4.180 4.350 0.000 0.000 0.267 136 T C 0.975 175.768 174.700 0.156 0.000 1.049 136 T CA 1.691 63.845 62.100 0.089 0.000 1.162 136 T CB -0.089 68.816 68.868 0.062 0.000 0.863 136 T HN 0.575 nan 8.240 nan 0.000 0.424 137 K N 1.117 121.587 120.400 0.117 0.000 2.152 137 K HA -0.120 4.200 4.320 0.000 0.000 0.206 137 K C 2.366 179.055 176.600 0.149 0.000 1.048 137 K CA 1.266 57.627 56.287 0.123 0.000 0.933 137 K CB -0.188 32.364 32.500 0.087 0.000 0.721 137 K HN 0.519 nan 8.250 nan 0.000 0.447 138 E N 0.260 120.550 120.200 0.151 0.000 2.118 138 E HA -0.206 4.144 4.350 0.000 0.000 0.195 138 E C 1.780 178.546 176.600 0.276 0.000 0.992 138 E CA 1.167 57.671 56.400 0.175 0.000 0.804 138 E CB -0.161 29.616 29.700 0.128 0.000 0.741 138 E HN 0.235 nan 8.360 nan 0.000 0.458 139 F N 1.120 121.142 119.950 0.121 0.000 2.094 139 F HA -0.102 4.425 4.527 0.000 0.000 0.291 139 F C 2.135 178.095 175.800 0.267 0.000 1.109 139 F CA 0.688 58.801 58.000 0.189 0.000 1.221 139 F CB -0.547 38.484 39.000 0.053 0.000 1.014 139 F HN -0.066 nan 8.300 nan 0.000 0.473 140 L N 0.898 122.212 121.223 0.152 0.000 2.034 140 L HA -0.259 4.082 4.340 0.000 0.000 0.217 140 L C 2.490 179.395 176.870 0.059 0.000 1.077 140 L CA 2.293 57.187 54.840 0.091 0.000 0.769 140 L CB -1.448 40.705 42.059 0.156 0.000 0.890 140 L HN 0.264 nan 8.230 nan 0.000 0.435 141 A N -1.234 121.645 122.820 0.097 0.000 1.842 141 A HA -0.346 3.975 4.320 0.000 0.000 0.217 141 A C 2.144 179.769 177.584 0.068 0.000 1.206 141 A CA 2.158 54.243 52.037 0.082 0.000 0.630 141 A CB -1.825 17.242 19.000 0.112 0.000 0.839 141 A HN 0.741 nan 8.150 nan 0.000 0.447 142 W N 0.672 121.944 121.300 -0.047 0.000 2.308 142 W HA -0.240 4.420 4.660 0.000 0.000 0.301 142 W C 2.400 178.837 176.519 -0.137 0.000 1.220 142 W CA 2.682 59.993 57.345 -0.056 0.000 1.240 142 W CB -0.208 29.271 29.460 0.031 0.000 1.142 142 W HN 0.444 nan 8.180 nan 0.000 0.521 143 A N 0.624 123.364 122.820 -0.133 0.000 1.865 143 A HA -0.293 4.028 4.320 0.000 0.000 0.217 143 A C 2.064 179.484 177.584 -0.273 0.000 1.191 143 A CA 2.196 54.064 52.037 -0.282 0.000 0.623 143 A CB -1.270 17.627 19.000 -0.171 0.000 0.826 143 A HN 0.414 nan 8.150 nan 0.000 0.444 144 K N -0.455 119.849 120.400 -0.160 0.000 2.293 144 K HA -0.213 4.107 4.320 0.000 0.000 0.204 144 K C 0.931 177.401 176.600 -0.217 0.000 1.045 144 K CA 1.673 57.872 56.287 -0.147 0.000 0.933 144 K CB -0.099 32.348 32.500 -0.087 0.000 0.736 144 K HN 0.326 nan 8.250 nan 0.000 0.463 145 E N -0.566 119.434 120.200 -0.332 0.000 2.511 145 E HA -0.019 4.331 4.350 0.000 0.000 0.196 145 E C 0.460 176.798 176.600 -0.436 0.000 1.066 145 E CA 0.612 56.778 56.400 -0.389 0.000 0.871 145 E CB 0.780 30.203 29.700 -0.463 0.000 0.863 145 E HN 0.456 nan 8.360 nan 0.000 0.520 146 A N -1.113 121.454 122.820 -0.421 0.000 2.661 146 A HA 0.495 4.815 4.320 0.000 0.000 0.278 146 A C 1.199 178.654 177.584 -0.214 0.000 1.090 146 A CA 0.326 52.149 52.037 -0.357 0.000 0.969 146 A CB 0.338 19.035 19.000 -0.505 0.000 1.240 146 A HN 0.102 nan 8.150 nan 0.000 0.578 147 G N -0.258 108.433 108.800 -0.182 0.000 2.132 147 G HA2 -0.182 3.778 3.960 0.000 0.000 0.228 147 G HA3 -0.182 3.778 3.960 0.000 0.000 0.228 147 G C -0.024 174.802 174.900 -0.122 0.000 1.000 147 G CA 0.256 45.276 45.100 -0.134 0.000 0.693 147 G HN 0.604 nan 8.290 nan 0.000 0.515 148 L N 1.561 122.709 121.223 -0.124 0.000 2.353 148 L HA 0.357 4.697 4.340 0.000 0.000 0.269 148 L C 1.059 177.798 176.870 -0.218 0.000 1.085 148 L CA -0.351 54.449 54.840 -0.067 0.000 0.938 148 L CB 0.703 42.840 42.059 0.129 0.000 1.312 148 L HN 0.264 nan 8.230 nan 0.000 0.429 149 D N 0.331 120.512 120.400 -0.366 0.000 2.240 149 D HA 0.033 4.674 4.640 0.000 0.000 0.206 149 D C 1.401 177.072 176.300 -1.049 0.000 0.963 149 D CA 0.833 54.544 54.000 -0.482 0.000 0.863 149 D CB 0.229 40.843 40.800 -0.310 0.000 0.973 149 D HN 0.480 nan 8.370 nan 0.000 0.501 150 G N -0.577 107.494 108.800 -1.214 0.000 2.145 150 G HA2 -0.221 3.739 3.960 0.000 0.000 0.176 150 G HA3 -0.221 3.739 3.960 0.000 0.000 0.176 150 G C 0.734 175.235 174.900 -0.665 0.000 1.013 150 G CA 0.223 44.319 45.100 -1.673 0.000 0.689 150 G HN 0.257 nan 8.290 nan 0.000 0.506 151 S N -0.265 115.206 115.700 -0.380 0.000 2.556 151 S HA 0.292 4.762 4.470 0.000 0.000 0.216 151 S C 0.547 175.090 174.600 -0.095 0.000 0.970 151 S CA 0.433 58.515 58.200 -0.198 0.000 0.912 151 S CB 0.341 63.443 63.200 -0.163 0.000 0.790 151 S HN 0.631 nan 8.310 nan 0.000 0.504 152 E N 1.895 122.063 120.200 -0.053 0.000 2.759 152 E HA 0.107 4.458 4.350 0.000 0.000 0.318 152 E C -0.900 175.777 176.600 0.128 0.000 1.093 152 E CA -0.309 56.110 56.400 0.031 0.000 0.762 152 E CB 1.246 30.960 29.700 0.024 0.000 1.543 152 E HN 0.284 nan 8.360 nan 0.000 0.381 153 S N 0.539 116.337 115.700 0.163 0.000 2.702 153 S HA 0.040 4.511 4.470 0.000 0.000 0.314 153 S C 0.320 175.047 174.600 0.211 0.000 1.244 153 S CA -0.299 58.057 58.200 0.259 0.000 1.058 153 S CB 0.374 63.679 63.200 0.176 0.000 0.783 153 S HN 0.206 nan 8.310 nan 0.000 0.503 154 V N 4.970 125.048 119.914 0.273 0.000 2.459 154 V HA 0.431 4.551 4.120 0.000 0.000 0.295 154 V C 0.052 176.230 176.094 0.141 0.000 1.029 154 V CA -1.050 61.377 62.300 0.211 0.000 0.874 154 V CB 1.463 33.455 31.823 0.282 0.000 0.985 154 V HN 0.943 nan 8.190 nan 0.000 0.438 155 L N 5.924 127.206 121.223 0.098 0.000 2.331 155 L HA 0.536 4.876 4.340 0.000 0.000 0.278 155 L C -0.697 176.221 176.870 0.081 0.000 1.106 155 L CA 0.196 55.070 54.840 0.057 0.000 0.824 155 L CB 0.992 43.069 42.059 0.031 0.000 1.142 155 L HN 0.596 nan 8.230 nan 0.000 0.443 156 L N 7.057 128.308 121.223 0.048 0.000 2.313 156 L HA 0.690 5.030 4.340 0.000 0.000 0.283 156 L C -0.964 175.912 176.870 0.011 0.000 1.013 156 L CA -0.488 54.385 54.840 0.055 0.000 0.816 156 L CB 1.751 43.807 42.059 -0.006 0.000 1.236 156 L HN 0.523 nan 8.230 nan 0.000 0.419 157 V N 1.989 121.934 119.914 0.051 0.000 2.482 157 V HA 0.926 5.047 4.120 0.000 0.000 0.295 157 V C -0.585 175.539 176.094 0.051 0.000 1.026 157 V CA 0.036 62.356 62.300 0.032 0.000 0.856 157 V CB 1.264 33.116 31.823 0.048 0.000 1.001 157 V HN 0.957 nan 8.190 nan 0.000 0.424 158 T N 2.912 117.457 114.554 -0.015 0.000 2.786 158 T HA 0.626 4.976 4.350 0.000 0.000 0.316 158 T C 0.606 175.271 174.700 -0.058 0.000 1.503 158 T CA 0.259 62.349 62.100 -0.016 0.000 1.019 158 T CB 1.776 70.578 68.868 -0.110 0.000 1.415 158 T HN 1.281 nan 8.240 nan 0.000 0.496 159 G N 1.565 110.345 108.800 -0.034 0.000 3.371 159 G HA2 0.195 4.156 3.960 0.000 0.000 0.248 159 G HA3 0.195 4.156 3.960 0.000 0.000 0.248 159 G C 0.227 175.084 174.900 -0.073 0.000 1.161 159 G CA -0.293 44.783 45.100 -0.040 0.000 0.796 159 G HN 0.736 nan 8.290 nan 0.000 0.539 160 N N 0.498 119.119 118.700 -0.132 0.000 2.457 160 N HA 0.147 4.887 4.740 0.000 0.000 0.250 160 N C -0.099 175.282 175.510 -0.216 0.000 0.982 160 N CA -0.316 52.630 53.050 -0.173 0.000 0.941 160 N CB 0.686 39.020 38.487 -0.255 0.000 1.120 160 N HN 0.073 nan 8.380 nan 0.000 0.505 161 E N 3.768 123.872 120.200 -0.160 0.000 2.424 161 E HA 0.034 4.384 4.350 0.000 0.000 0.237 161 E C 0.096 176.594 176.600 -0.171 0.000 1.381 161 E CA 0.111 56.416 56.400 -0.158 0.000 1.587 161 E CB 0.331 29.963 29.700 -0.113 0.000 1.398 161 E HN 0.652 nan 8.360 nan 0.000 0.439 162 L N -1.741 119.345 121.223 -0.229 0.000 2.753 162 L HA -0.009 4.332 4.340 0.000 0.000 0.238 162 L C 1.701 178.382 176.870 -0.315 0.000 1.028 162 L CA 0.251 54.961 54.840 -0.216 0.000 0.966 162 L CB 0.299 42.255 42.059 -0.172 0.000 1.681 162 L HN 0.020 nan 8.230 nan 0.000 0.511 163 V N 0.403 120.045 119.914 -0.454 0.000 2.568 163 V HA -0.261 3.859 4.120 0.000 0.000 0.253 163 V C 2.638 178.356 176.094 -0.627 0.000 1.072 163 V CA 2.009 63.897 62.300 -0.688 0.000 1.084 163 V CB -0.622 30.541 31.823 -1.100 0.000 0.676 163 V HN 0.343 nan 8.190 nan 0.000 0.469 164 R N 0.707 120.939 120.500 -0.446 0.000 2.051 164 R HA 0.005 4.345 4.340 0.000 0.000 0.225 164 R C 2.472 178.580 176.300 -0.319 0.000 1.155 164 R CA 1.270 57.154 56.100 -0.359 0.000 0.945 164 R CB -0.380 29.770 30.300 -0.250 0.000 0.840 164 R HN 0.368 nan 8.270 nan 0.000 0.432 165 R N 0.558 120.910 120.500 -0.247 0.000 2.200 165 R HA -0.050 4.290 4.340 0.000 0.000 0.234 165 R C 2.034 178.208 176.300 -0.211 0.000 1.127 165 R CA 1.006 56.990 56.100 -0.192 0.000 0.989 165 R CB -0.544 29.670 30.300 -0.144 0.000 0.869 165 R HN 0.292 nan 8.270 nan 0.000 0.459 166 A N 2.079 124.725 122.820 -0.290 0.000 1.824 166 A HA -0.044 4.276 4.320 0.000 0.000 0.215 166 A C 2.097 179.453 177.584 -0.380 0.000 1.209 166 A CA 1.612 53.471 52.037 -0.297 0.000 0.614 166 A CB -0.836 17.898 19.000 -0.442 0.000 0.852 166 A HN 0.381 nan 8.150 nan 0.000 0.447 167 A N -2.535 119.844 122.820 -0.735 0.000 3.289 167 A HA 0.310 4.630 4.320 0.000 0.000 0.157 167 A C 1.571 178.943 177.584 -0.353 0.000 1.293 167 A CA 1.486 53.119 52.037 -0.672 0.000 0.896 167 A CB -0.606 17.861 19.000 -0.888 0.000 0.998 167 A HN 0.598 nan 8.150 nan 0.000 0.519 168 R N -2.123 118.190 120.500 -0.312 0.000 1.368 168 R HA -0.235 4.105 4.340 0.000 0.000 0.041 168 R C 1.384 177.586 176.300 -0.163 0.000 0.958 168 R CA 1.588 57.565 56.100 -0.204 0.000 1.925 168 R CB -1.562 28.632 30.300 -0.177 0.000 0.221 168 R HN 0.703 nan 8.270 nan 0.000 0.717 169 N N 1.536 120.152 118.700 -0.141 0.000 2.627 169 N HA -0.050 4.690 4.740 0.000 0.000 0.196 169 N C -0.591 174.850 175.510 -0.115 0.000 1.268 169 N CA 0.620 53.610 53.050 -0.100 0.000 0.904 169 N CB -0.029 38.417 38.487 -0.069 0.000 1.016 169 N HN 0.103 nan 8.380 nan 0.000 0.448 170 L N 1.962 123.067 121.223 -0.196 0.000 2.292 170 L HA 0.290 4.630 4.340 0.000 0.000 0.284 170 L C -1.202 175.536 176.870 -0.221 0.000 1.065 170 L CA -1.375 53.284 54.840 -0.303 0.000 0.806 170 L CB 0.950 42.627 42.059 -0.636 0.000 1.175 170 L HN -0.084 nan 8.230 nan 0.000 0.431 171 P HA -0.064 nan 4.420 nan 0.000 0.242 171 P C 0.618 178.030 177.300 0.185 0.000 1.197 171 P CA 0.942 64.086 63.100 0.073 0.000 0.765 171 P CB 0.105 31.895 31.700 0.150 0.000 0.936 172 W N -1.842 119.492 121.300 0.056 0.000 2.304 172 W HA 0.437 5.097 4.660 0.000 0.000 0.326 172 W C -1.166 175.405 176.519 0.087 0.000 0.920 172 W CA -0.292 57.089 57.345 0.059 0.000 1.518 172 W CB 0.053 29.547 29.460 0.057 0.000 1.112 172 W HN -0.371 nan 8.180 nan 0.000 0.528 173 V N 2.580 122.401 119.914 -0.156 0.000 2.495 173 V HA 0.364 4.484 4.120 0.000 0.000 0.298 173 V C -0.050 175.995 176.094 -0.081 0.000 1.031 173 V CA -0.729 61.492 62.300 -0.132 0.000 0.871 173 V CB 2.064 33.714 31.823 -0.289 0.000 0.988 173 V HN -0.151 nan 8.190 nan 0.000 0.432 174 V N 3.770 123.667 119.914 -0.029 0.000 2.304 174 V HA 0.235 4.355 4.120 0.000 0.000 0.269 174 V C 0.744 176.796 176.094 -0.070 0.000 1.036 174 V CA -0.258 62.016 62.300 -0.043 0.000 0.840 174 V CB 1.278 33.090 31.823 -0.019 0.000 1.036 174 V HN 1.005 nan 8.190 nan 0.000 0.466 175 T N 6.139 120.630 114.554 -0.105 0.000 2.902 175 T HA 0.414 4.764 4.350 0.000 0.000 0.301 175 T C -0.778 173.869 174.700 -0.088 0.000 1.012 175 T CA 0.313 62.336 62.100 -0.128 0.000 1.151 175 T CB 0.084 68.868 68.868 -0.139 0.000 0.946 175 T HN 0.582 nan 8.240 nan 0.000 0.542 176 L N 4.803 125.975 121.223 -0.085 0.000 2.643 176 L HA 0.717 5.058 4.340 0.000 0.000 0.257 176 L C -0.233 176.605 176.870 -0.054 0.000 0.922 176 L CA -0.270 54.536 54.840 -0.056 0.000 0.909 176 L CB 1.091 43.132 42.059 -0.031 0.000 1.424 176 L HN 0.877 nan 8.230 nan 0.000 0.422 177 A N 5.266 128.060 122.820 -0.043 0.000 2.364 177 A HA 0.582 4.903 4.320 0.000 0.000 0.258 177 A C -1.953 175.624 177.584 -0.012 0.000 1.131 177 A CA 0.044 52.060 52.037 -0.036 0.000 0.800 177 A CB -0.514 18.469 19.000 -0.029 0.000 1.086 177 A HN 0.742 nan 8.150 nan 0.000 0.508 178 P HA 0.092 nan 4.420 nan 0.000 0.252 178 P C 0.369 177.689 177.300 0.034 0.000 1.218 178 P CA 0.698 63.813 63.100 0.026 0.000 0.807 178 P CB 0.504 32.226 31.700 0.036 0.000 1.072 179 E N 0.626 120.840 120.200 0.023 0.000 2.140 179 E HA 0.089 4.439 4.350 0.000 0.000 0.191 179 E C 2.122 178.741 176.600 0.033 0.000 0.973 179 E CA 0.815 57.232 56.400 0.028 0.000 0.829 179 E CB -1.380 28.330 29.700 0.017 0.000 0.781 179 E HN 0.135 nan 8.360 nan 0.000 0.466 180 G N 0.980 109.793 108.800 0.022 0.000 2.894 180 G HA2 -0.159 3.801 3.960 0.000 0.000 0.203 180 G HA3 -0.159 3.801 3.960 0.000 0.000 0.203 180 G C 0.265 175.188 174.900 0.040 0.000 1.173 180 G CA -0.176 44.939 45.100 0.025 0.000 0.854 180 G HN 0.105 nan 8.290 nan 0.000 0.510 181 L N 2.158 123.412 121.223 0.052 0.000 2.505 181 L HA 0.198 4.538 4.340 0.000 0.000 0.275 181 L C 0.344 177.266 176.870 0.086 0.000 1.264 181 L CA -0.813 54.064 54.840 0.062 0.000 1.148 181 L CB -1.183 40.928 42.059 0.087 0.000 1.377 181 L HN 0.391 nan 8.230 nan 0.000 0.442 182 N N 0.991 119.741 118.700 0.083 0.000 2.419 182 N HA 0.269 5.010 4.740 0.000 0.000 0.277 182 N C 1.047 176.633 175.510 0.128 0.000 1.006 182 N CA -0.401 52.719 53.050 0.118 0.000 0.923 182 N CB 1.475 40.035 38.487 0.122 0.000 1.140 182 N HN 0.160 nan 8.380 nan 0.000 0.488 183 V N 0.154 120.161 119.914 0.154 0.000 2.688 183 V HA -0.237 3.884 4.120 0.000 0.000 0.256 183 V C 1.639 177.845 176.094 0.188 0.000 1.084 183 V CA 1.189 63.579 62.300 0.149 0.000 1.103 183 V CB -1.530 30.382 31.823 0.149 0.000 0.688 183 V HN 0.766 nan 8.190 nan 0.000 0.480 184 Y N 2.101 122.437 120.300 0.060 0.000 2.114 184 Y HA -0.058 4.493 4.550 0.000 0.000 0.284 184 Y C 2.394 178.318 175.900 0.041 0.000 1.119 184 Y CA 1.886 60.014 58.100 0.047 0.000 1.108 184 Y CB -0.780 37.693 38.460 0.022 0.000 0.995 184 Y HN 0.243 nan 8.280 nan 0.000 0.491 185 D N 0.473 120.813 120.400 -0.099 0.000 2.158 185 D HA -0.230 4.410 4.640 0.000 0.000 0.197 185 D C 2.417 178.645 176.300 -0.120 0.000 0.995 185 D CA 1.888 55.761 54.000 -0.212 0.000 0.846 185 D CB -0.315 40.437 40.800 -0.080 0.000 0.941 185 D HN 0.459 nan 8.370 nan 0.000 0.456 186 I N 0.662 121.213 120.570 -0.033 0.000 2.145 186 I HA -0.291 3.879 4.170 0.000 0.000 0.244 186 I C 2.389 178.500 176.117 -0.011 0.000 1.075 186 I CA 0.994 62.290 61.300 -0.007 0.000 1.332 186 I CB -0.071 37.940 38.000 0.019 0.000 1.033 186 I HN -0.076 nan 8.210 nan 0.000 0.410 187 V N 1.128 121.036 119.914 -0.010 0.000 2.535 187 V HA -0.155 3.965 4.120 0.000 0.000 0.246 187 V C 2.437 178.510 176.094 -0.036 0.000 1.045 187 V CA 1.568 63.873 62.300 0.009 0.000 1.058 187 V CB -0.832 31.037 31.823 0.076 0.000 0.689 187 V HN 0.482 nan 8.190 nan 0.000 0.461 188 R N 2.151 122.559 120.500 -0.153 0.000 2.159 188 R HA -0.092 4.248 4.340 0.000 0.000 0.237 188 R C 1.110 177.356 176.300 -0.091 0.000 1.131 188 R CA 1.419 57.412 56.100 -0.179 0.000 0.982 188 R CB -1.151 28.887 30.300 -0.436 0.000 0.868 188 R HN 0.599 nan 8.270 nan 0.000 0.453 189 T N -1.765 112.749 114.554 -0.066 0.000 2.928 189 T HA 0.258 4.608 4.350 0.000 0.000 0.284 189 T C 0.498 175.209 174.700 0.019 0.000 1.008 189 T CA -0.951 61.145 62.100 -0.007 0.000 1.057 189 T CB 2.366 71.236 68.868 0.004 0.000 1.018 189 T HN 0.202 nan 8.240 nan 0.000 0.493 190 E N 0.417 120.642 120.200 0.041 0.000 2.190 190 E HA 0.097 4.447 4.350 0.000 0.000 0.191 190 E C 0.885 177.515 176.600 0.050 0.000 0.978 190 E CA 0.223 56.647 56.400 0.041 0.000 0.839 190 E CB 0.425 30.149 29.700 0.040 0.000 0.787 190 E HN 0.479 nan 8.360 nan 0.000 0.473 191 R N 1.120 121.662 120.500 0.070 0.000 2.561 191 R HA 0.415 4.755 4.340 0.000 0.000 0.297 191 R C -1.548 174.810 176.300 0.097 0.000 0.969 191 R CA -0.509 55.639 56.100 0.080 0.000 0.879 191 R CB 1.402 31.756 30.300 0.091 0.000 1.178 191 R HN 0.009 nan 8.270 nan 0.000 0.445 192 L N 4.547 125.823 121.223 0.089 0.000 2.309 192 L HA 0.614 4.954 4.340 0.000 0.000 0.282 192 L C -1.359 175.589 176.870 0.129 0.000 1.036 192 L CA -0.728 54.168 54.840 0.093 0.000 0.806 192 L CB 1.723 43.821 42.059 0.065 0.000 1.220 192 L HN 0.383 nan 8.230 nan 0.000 0.429 193 V N 6.258 126.265 119.914 0.154 0.000 2.443 193 V HA 0.492 4.612 4.120 0.000 0.000 0.293 193 V C -0.157 176.060 176.094 0.205 0.000 1.021 193 V CA -0.318 62.108 62.300 0.209 0.000 0.848 193 V CB 1.643 33.641 31.823 0.291 0.000 0.998 193 V HN 0.821 nan 8.190 nan 0.000 0.424 194 M N 3.134 122.867 119.600 0.221 0.000 2.591 194 M HA 0.473 4.953 4.480 0.000 0.000 0.306 194 M C -0.139 176.320 176.300 0.265 0.000 1.190 194 M CA -0.607 54.832 55.300 0.232 0.000 0.889 194 M CB 2.379 35.127 32.600 0.247 0.000 1.728 194 M HN 0.684 nan 8.290 nan 0.000 0.458 195 D N 0.725 121.286 120.400 0.268 0.000 2.348 195 D HA 0.233 4.873 4.640 0.000 0.000 0.272 195 D C 0.401 176.848 176.300 0.246 0.000 1.237 195 D CA 0.079 54.243 54.000 0.273 0.000 1.042 195 D CB 0.869 41.828 40.800 0.264 0.000 1.117 195 D HN 0.550 nan 8.370 nan 0.000 0.548 196 L N -0.279 121.070 121.223 0.209 0.000 2.388 196 L HA 0.033 4.373 4.340 0.000 0.000 0.209 196 L C 2.031 179.037 176.870 0.227 0.000 1.061 196 L CA 0.100 55.052 54.840 0.187 0.000 0.834 196 L CB -0.102 42.025 42.059 0.114 0.000 1.029 196 L HN 0.325 nan 8.230 nan 0.000 0.473 197 D N 0.773 121.283 120.400 0.182 0.000 2.183 197 D HA -0.089 4.551 4.640 0.000 0.000 0.203 197 D C 2.059 178.463 176.300 0.173 0.000 0.969 197 D CA 1.309 55.402 54.000 0.155 0.000 0.842 197 D CB 0.402 41.270 40.800 0.113 0.000 0.957 197 D HN 0.268 nan 8.370 nan 0.000 0.484 198 A N -0.115 122.820 122.820 0.192 0.000 1.968 198 A HA -0.121 4.200 4.320 0.000 0.000 0.217 198 A C 1.976 179.694 177.584 0.224 0.000 1.169 198 A CA 0.582 52.723 52.037 0.174 0.000 0.638 198 A CB -0.815 18.281 19.000 0.160 0.000 0.812 198 A HN 0.318 nan 8.150 nan 0.000 0.446 199 W N 0.298 121.665 121.300 0.112 0.000 2.523 199 W HA 0.031 4.691 4.660 0.000 0.000 0.278 199 W C 2.094 178.742 176.519 0.216 0.000 1.236 199 W CA 1.158 58.587 57.345 0.140 0.000 1.306 199 W CB 0.276 29.785 29.460 0.082 0.000 1.101 199 W HN 0.437 nan 8.180 nan 0.000 0.577 200 E N -0.138 120.348 120.200 0.476 0.000 2.107 200 E HA -0.207 4.143 4.350 0.000 0.000 0.191 200 E C 2.074 178.773 176.600 0.165 0.000 0.982 200 E CA 1.261 57.861 56.400 0.333 0.000 0.809 200 E CB -0.297 29.541 29.700 0.229 0.000 0.756 200 E HN 0.146 nan 8.360 nan 0.000 0.459 201 V N 0.937 120.936 119.914 0.141 0.000 2.913 201 V HA -0.181 3.939 4.120 0.000 0.000 0.260 201 V C 1.856 177.974 176.094 0.041 0.000 1.098 201 V CA 1.427 63.771 62.300 0.073 0.000 1.121 201 V CB -0.655 31.213 31.823 0.075 0.000 0.714 201 V HN 0.364 nan 8.190 nan 0.000 0.487 202 F N 0.492 120.355 119.950 -0.144 0.000 2.259 202 F HA -0.055 4.472 4.527 0.000 0.000 0.298 202 F C 2.230 177.854 175.800 -0.293 0.000 1.088 202 F CA 1.585 59.414 58.000 -0.286 0.000 1.358 202 F CB -0.191 38.459 39.000 -0.582 0.000 1.040 202 F HN 0.166 nan 8.300 nan 0.000 0.505 203 Q N 0.506 120.102 119.800 -0.340 0.000 2.378 203 Q HA -0.059 4.282 4.340 0.000 0.000 0.205 203 Q C 1.571 177.426 176.000 -0.242 0.000 0.954 203 Q CA 0.694 56.292 55.803 -0.341 0.000 0.901 203 Q CB -0.443 28.270 28.738 -0.041 0.000 0.981 203 Q HN 0.553 nan 8.270 nan 0.000 0.483 204 N N 0.251 118.847 118.700 -0.175 0.000 2.336 204 N HA -0.074 4.666 4.740 0.000 0.000 0.177 204 N C 1.332 176.747 175.510 -0.159 0.000 1.018 204 N CA 0.383 53.362 53.050 -0.119 0.000 0.878 204 N CB -0.053 38.400 38.487 -0.057 0.000 0.997 204 N HN 0.151 nan 8.380 nan 0.000 0.433 205 R N 0.711 121.082 120.500 -0.216 0.000 2.346 205 R HA 0.135 4.475 4.340 0.000 0.000 0.225 205 R C 0.270 176.383 176.300 -0.311 0.000 0.987 205 R CA 0.169 56.144 56.100 -0.208 0.000 1.106 205 R CB 0.064 30.261 30.300 -0.172 0.000 1.090 205 R HN 0.085 nan 8.270 nan 0.000 0.502 206 I N -2.435 117.921 120.570 -0.357 0.000 2.690 206 I HA 0.521 4.691 4.170 0.000 0.000 0.265 206 I C 0.725 176.720 176.117 -0.203 0.000 0.453 206 I CA 0.089 61.193 61.300 -0.327 0.000 3.219 206 I CB 0.171 37.877 38.000 -0.490 0.000 1.527 206 I HN 0.167 nan 8.210 nan 0.000 0.543 207 G N 0.000 108.688 108.800 -0.186 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 207 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925