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 3dr8_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXTIRFADK ADCAAITEIY NHAVLHTAAI WNDRTVDTDN RLAWYEARQL DATA SEQUENCE LGYPVLVSEE NGVVTGYASF GDWRSFDGFR YTVEHSVYVH PAHQGKGLGR DATA SEQUENCE KLLSRLIDEA RRCGKHVXVA GIESQNAASI RLHHSLGFTV TAQXPQVGVK DATA SEQUENCE FGRWLDLTFX QLQLDEHAAP DAC 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.514 175.510 0.006 0.000 1.280 -1 N CA 0.000 53.055 53.050 0.008 0.000 0.885 -1 N CB 0.000 38.492 38.487 0.008 0.000 1.341 3 I N 2.385 122.951 120.570 -0.008 0.000 2.377 3 I HA 0.669 -14.792 4.170 -32.718 0.000 0.293 3 I C 0.574 176.673 176.117 -0.030 0.000 0.987 3 I CA -0.550 60.735 61.300 -0.024 0.000 1.185 3 I CB 1.403 39.377 38.000 -0.044 0.000 1.341 3 I HN 0.964 nan 8.210 nan 0.000 0.455 4 R N 3.800 124.281 120.500 -0.032 0.000 2.817 4 R HA 0.622 -14.669 4.340 -32.718 0.000 0.268 4 R C -1.306 174.965 176.300 -0.049 0.000 1.027 4 R CA -0.860 55.238 56.100 -0.004 0.000 0.928 4 R CB 1.028 31.374 30.300 0.077 0.000 1.228 4 R HN 0.058 nan 8.270 nan 0.000 0.469 5 F N 1.144 121.131 119.950 0.062 0.000 2.563 5 F HA 0.292 -14.813 4.527 -32.720 0.000 0.363 5 F C 1.257 177.114 175.800 0.094 0.000 1.123 5 F CA 0.311 58.359 58.000 0.081 0.000 1.307 5 F CB 0.636 39.678 39.000 0.070 0.000 1.115 5 F HN 0.696 nan 8.300 nan 0.000 0.592 6 A N 2.774 125.771 122.820 0.296 0.000 2.386 6 A HA 0.291 -15.020 4.320 -32.718 0.000 0.248 6 A C -0.281 177.401 177.584 0.163 0.000 1.082 6 A CA -0.676 51.474 52.037 0.188 0.000 0.789 6 A CB 0.132 19.232 19.000 0.166 0.000 1.025 6 A HN 0.697 nan 8.150 nan 0.000 0.490 7 D N 0.527 120.916 120.400 -0.017 0.000 2.272 7 D HA 0.285 -14.706 4.640 -32.718 0.000 0.247 7 D C 0.613 176.701 176.300 -0.354 0.000 0.990 7 D CA -0.577 53.380 54.000 -0.072 0.000 0.931 7 D CB 1.456 42.239 40.800 -0.028 0.000 1.195 7 D HN 0.523 nan 8.370 nan 0.000 0.477 8 K N 0.721 120.932 120.400 -0.315 0.000 2.089 8 K HA -0.204 -15.515 4.320 -32.718 0.000 0.210 8 K C 1.792 178.260 176.600 -0.219 0.000 1.048 8 K CA 1.750 57.837 56.287 -0.332 0.000 0.926 8 K CB -0.122 32.323 32.500 -0.091 0.000 0.714 8 K HN 0.450 nan 8.250 nan 0.000 0.448 9 A N 1.508 124.250 122.820 -0.131 0.000 2.076 9 A HA -0.193 -15.504 4.320 -32.718 0.000 0.220 9 A C 1.193 178.722 177.584 -0.091 0.000 1.160 9 A CA 1.796 53.782 52.037 -0.085 0.000 0.653 9 A CB -0.308 18.663 19.000 -0.048 0.000 0.801 9 A HN 0.239 nan 8.150 nan 0.000 0.455 10 D N -0.927 119.397 120.400 -0.127 0.000 2.363 10 D HA -0.020 -15.011 4.640 -32.718 0.000 0.220 10 D C 1.566 177.791 176.300 -0.125 0.000 0.994 10 D CA 0.488 54.426 54.000 -0.104 0.000 0.890 10 D CB -0.382 40.367 40.800 -0.085 0.000 0.906 10 D HN 0.464 nan 8.370 nan 0.000 0.530 11 C N 1.157 120.359 119.300 -0.163 0.000 2.435 11 C HA -0.017 -15.188 4.460 -32.718 0.000 0.279 11 C C 2.897 177.827 174.990 -0.099 0.000 1.321 11 C CA 0.655 59.587 59.018 -0.144 0.000 1.752 11 C CB -0.800 26.858 27.740 -0.136 0.000 1.959 11 C HN 0.383 nan 8.230 nan 0.000 0.500 12 A N 0.789 123.568 122.820 -0.068 0.000 1.877 12 A HA 0.025 -15.286 4.320 -32.718 0.000 0.216 12 A C 2.392 179.964 177.584 -0.021 0.000 1.186 12 A CA 2.119 54.133 52.037 -0.038 0.000 0.620 12 A CB -0.954 18.032 19.000 -0.022 0.000 0.822 12 A HN 0.555 nan 8.150 nan 0.000 0.443 13 A N -0.071 122.739 122.820 -0.015 0.000 1.902 13 A HA -0.104 -15.415 4.320 -32.718 0.000 0.217 13 A C 2.134 179.733 177.584 0.024 0.000 1.181 13 A CA 1.580 53.632 52.037 0.025 0.000 0.623 13 A CB -0.647 18.368 19.000 0.025 0.000 0.818 13 A HN 0.507 nan 8.150 nan 0.000 0.443 14 I N -0.447 120.079 120.570 -0.074 0.000 2.226 14 I HA -0.237 -15.698 4.170 -32.718 0.000 0.245 14 I C 2.588 178.590 176.117 -0.193 0.000 1.100 14 I CA 1.747 62.896 61.300 -0.252 0.000 1.374 14 I CB -0.705 37.003 38.000 -0.486 0.000 1.057 14 I HN 0.266 nan 8.210 nan 0.000 0.413 15 T N 0.722 115.194 114.554 -0.137 0.000 2.684 15 T HA -0.238 -15.519 4.350 -32.718 0.000 0.267 15 T C 1.699 176.421 174.700 0.037 0.000 1.036 15 T CA 1.958 64.011 62.100 -0.077 0.000 1.148 15 T CB -0.387 68.441 68.868 -0.068 0.000 0.863 15 T HN 0.625 nan 8.240 nan 0.000 0.436 16 E N 0.804 121.034 120.200 0.051 0.000 2.152 16 E HA -0.032 -15.313 4.350 -32.718 0.000 0.192 16 E C 2.126 178.789 176.600 0.106 0.000 0.983 16 E CA 0.801 57.252 56.400 0.085 0.000 0.818 16 E CB -0.509 29.242 29.700 0.085 0.000 0.758 16 E HN 0.466 nan 8.360 nan 0.000 0.467 17 I N 0.404 121.049 120.570 0.125 0.000 2.252 17 I HA -0.235 -15.696 4.170 -32.718 0.000 0.245 17 I C 2.488 178.681 176.117 0.127 0.000 1.102 17 I CA 1.273 62.659 61.300 0.144 0.000 1.385 17 I CB -0.349 37.822 38.000 0.287 0.000 1.064 17 I HN 0.128 nan 8.210 nan 0.000 0.414 18 Y N 2.291 122.578 120.300 -0.022 0.000 2.114 18 Y HA -0.304 -15.386 4.550 -32.721 0.000 0.284 18 Y C 2.438 178.274 175.900 -0.106 0.000 1.143 18 Y CA 1.885 59.872 58.100 -0.190 0.000 1.135 18 Y CB -0.282 38.020 38.460 -0.264 0.000 0.980 18 Y HN 0.167 nan 8.280 nan 0.000 0.499 19 N N -0.698 118.060 118.700 0.096 0.000 2.166 19 N HA -0.224 -15.115 4.740 -32.718 0.000 0.186 19 N C 1.970 177.487 175.510 0.011 0.000 1.019 19 N CA 1.523 54.593 53.050 0.033 0.000 0.856 19 N CB -0.864 37.678 38.487 0.091 0.000 0.993 19 N HN 0.554 nan 8.380 nan 0.000 0.426 20 H N 0.866 119.935 119.070 -0.003 0.000 2.352 20 H HA -0.013 -15.088 4.556 -32.719 0.000 0.299 20 H C 1.625 176.992 175.328 0.064 0.000 1.097 20 H CA 1.670 57.761 56.048 0.071 0.000 1.311 20 H CB 0.146 29.926 29.762 0.030 0.000 1.377 20 H HN 0.190 nan 8.280 nan 0.000 0.504 21 A N 0.421 123.284 122.820 0.072 0.000 1.930 21 A HA -0.070 -15.381 4.320 -32.718 0.000 0.217 21 A C 2.879 180.423 177.584 -0.066 0.000 1.175 21 A CA 1.298 53.359 52.037 0.040 0.000 0.627 21 A CB -0.787 18.229 19.000 0.027 0.000 0.815 21 A HN 0.296 nan 8.150 nan 0.000 0.443 22 V N 0.076 119.856 119.914 -0.224 0.000 2.332 22 V HA -0.255 -15.766 4.120 -32.718 0.000 0.248 22 V C 2.491 178.516 176.094 -0.115 0.000 1.055 22 V CA 2.042 64.222 62.300 -0.200 0.000 1.038 22 V CB -0.654 31.030 31.823 -0.232 0.000 0.651 22 V HN 0.579 nan 8.190 nan 0.000 0.450 23 L N -1.215 119.899 121.223 -0.182 0.000 2.240 23 L HA 0.003 -15.288 4.340 -32.718 0.000 0.211 23 L C 1.923 178.541 176.870 -0.420 0.000 1.106 23 L CA 1.023 55.654 54.840 -0.347 0.000 0.793 23 L CB -0.293 41.428 42.059 -0.563 0.000 0.927 23 L HN 0.452 nan 8.230 nan 0.000 0.446 24 H N -1.702 117.329 119.070 -0.065 0.000 3.230 24 H HA 0.242 -14.833 4.556 -32.718 0.000 0.259 24 H C 0.251 175.552 175.328 -0.045 0.000 1.195 24 H CA 0.421 56.370 56.048 -0.166 0.000 1.112 24 H CB 0.807 30.295 29.762 -0.458 0.000 1.638 24 H HN 0.235 nan 8.280 nan 0.000 0.624 25 T N -2.919 111.789 114.554 0.257 0.000 2.865 25 T HA 0.641 -14.640 4.350 -32.718 0.000 0.294 25 T C 0.424 175.366 174.700 0.403 0.000 1.119 25 T CA -0.500 61.764 62.100 0.273 0.000 1.007 25 T CB 2.206 71.194 68.868 0.200 0.000 1.225 25 T HN 0.005 nan 8.240 nan 0.000 0.515 26 A N 0.003 123.020 122.820 0.328 0.000 2.462 26 A HA 0.695 -14.616 4.320 -32.718 0.000 0.261 26 A C 1.885 179.675 177.584 0.344 0.000 1.323 26 A CA 0.330 52.514 52.037 0.244 0.000 0.913 26 A CB -1.131 17.962 19.000 0.154 0.000 1.028 26 A HN 1.196 nan 8.150 nan 0.000 0.511 27 A N -0.134 122.849 122.820 0.272 0.000 2.016 27 A HA 0.331 -14.980 4.320 -32.718 0.000 0.217 27 A C 0.738 178.459 177.584 0.228 0.000 1.162 27 A CA 0.694 52.865 52.037 0.223 0.000 0.662 27 A CB -0.112 18.993 19.000 0.176 0.000 0.812 27 A HN 0.465 nan 8.150 nan 0.000 0.450 28 I N -0.931 119.786 120.570 0.245 0.000 2.382 28 I HA 0.203 -15.258 4.170 -32.718 0.000 0.286 28 I C -1.021 175.271 176.117 0.292 0.000 1.002 28 I CA -0.580 60.818 61.300 0.164 0.000 1.135 28 I CB 1.456 39.422 38.000 -0.057 0.000 1.288 28 I HN 0.249 nan 8.210 nan 0.000 0.448 29 W N 6.423 127.691 121.300 -0.053 0.000 1.694 29 W HA 0.359 -14.604 4.660 -32.705 0.000 0.425 29 W C 0.261 176.726 176.519 -0.089 0.000 0.615 29 W CA -0.555 56.739 57.345 -0.084 0.000 2.237 29 W CB -0.654 28.776 29.460 -0.051 0.000 1.478 29 W HN 0.450 nan 8.180 nan 0.000 0.427 30 N N -0.171 118.568 118.700 0.066 0.000 2.823 30 N HA 0.083 -14.808 4.740 -32.718 0.000 0.251 30 N C -0.334 175.134 175.510 -0.070 0.000 1.392 30 N CA -0.512 52.541 53.050 0.006 0.000 0.864 30 N CB 1.781 40.296 38.487 0.046 0.000 1.481 30 N HN -0.135 nan 8.380 nan 0.000 0.508 31 D N 0.327 120.685 120.400 -0.070 0.000 2.433 31 D HA 0.048 -14.943 4.640 -32.718 0.000 0.211 31 D C 0.163 176.437 176.300 -0.045 0.000 1.114 31 D CA 0.131 54.079 54.000 -0.087 0.000 0.837 31 D CB 0.770 41.510 40.800 -0.099 0.000 0.984 31 D HN 0.315 nan 8.370 nan 0.000 0.505 32 R N 2.414 122.908 120.500 -0.009 0.000 2.351 32 R HA 0.126 -15.165 4.340 -32.718 0.000 0.318 32 R C 0.153 176.485 176.300 0.053 0.000 1.055 32 R CA 0.035 56.146 56.100 0.019 0.000 0.968 32 R CB 0.263 30.583 30.300 0.032 0.000 0.974 32 R HN -0.069 nan 8.270 nan 0.000 0.439 33 T N 0.860 115.436 114.554 0.038 0.000 2.882 33 T HA 0.443 -14.838 4.350 -32.718 0.000 0.287 33 T C 0.444 175.185 174.700 0.069 0.000 1.014 33 T CA -0.719 61.425 62.100 0.072 0.000 1.049 33 T CB 1.523 70.413 68.868 0.037 0.000 1.001 33 T HN 0.388 nan 8.240 nan 0.000 0.525 34 V N -0.804 119.155 119.914 0.074 0.000 3.074 34 V HA 0.792 -14.718 4.120 -32.718 0.000 0.314 34 V C -0.665 175.420 176.094 -0.016 0.000 1.117 34 V CA -1.228 61.070 62.300 -0.002 0.000 1.014 34 V CB 1.726 33.486 31.823 -0.106 0.000 1.057 34 V HN 1.101 nan 8.190 nan 0.000 0.438 35 D N 0.275 120.658 120.400 -0.028 0.000 2.478 35 D HA 0.373 -14.618 4.640 -32.718 0.000 0.263 35 D C 0.907 177.183 176.300 -0.041 0.000 1.153 35 D CA 0.107 54.094 54.000 -0.022 0.000 1.038 35 D CB 0.869 41.663 40.800 -0.009 0.000 1.120 35 D HN 0.475 nan 8.370 nan 0.000 0.564 36 T N -0.766 113.771 114.554 -0.028 0.000 2.777 36 T HA -0.102 -15.383 4.350 -32.718 0.000 0.266 36 T C 0.973 175.662 174.700 -0.020 0.000 1.040 36 T CA 1.244 63.324 62.100 -0.033 0.000 1.141 36 T CB -0.338 68.516 68.868 -0.024 0.000 0.868 36 T HN 0.391 nan 8.240 nan 0.000 0.444 37 D N 1.186 121.581 120.400 -0.008 0.000 2.149 37 D HA -0.110 -15.101 4.640 -32.718 0.000 0.198 37 D C 2.168 178.480 176.300 0.019 0.000 0.990 37 D CA 0.642 54.647 54.000 0.009 0.000 0.839 37 D CB -0.468 40.337 40.800 0.009 0.000 0.948 37 D HN 0.297 nan 8.370 nan 0.000 0.460 38 N N 0.982 119.680 118.700 -0.003 0.000 2.069 38 N HA -0.171 -15.062 4.740 -32.718 0.000 0.191 38 N C 1.623 177.142 175.510 0.015 0.000 1.031 38 N CA 0.965 54.010 53.050 -0.008 0.000 0.852 38 N CB 0.108 38.562 38.487 -0.055 0.000 1.018 38 N HN 0.034 nan 8.380 nan 0.000 0.423 39 R N 0.742 121.223 120.500 -0.032 0.000 2.115 39 R HA 0.054 -15.237 4.340 -32.718 0.000 0.226 39 R C 2.379 178.822 176.300 0.240 0.000 1.100 39 R CA 0.073 56.193 56.100 0.034 0.000 0.980 39 R CB -0.951 29.256 30.300 -0.155 0.000 0.875 39 R HN 0.358 nan 8.270 nan 0.000 0.445 40 L N 0.420 121.717 121.223 0.124 0.000 2.012 40 L HA -0.206 -15.497 4.340 -32.718 0.000 0.210 40 L C 2.470 179.461 176.870 0.202 0.000 1.073 40 L CA 1.647 56.575 54.840 0.146 0.000 0.748 40 L CB -0.493 41.606 42.059 0.068 0.000 0.891 40 L HN 0.162 nan 8.230 nan 0.000 0.431 41 A N -0.943 121.966 122.820 0.148 0.000 1.902 41 A HA -0.298 -15.609 4.320 -32.718 0.000 0.217 41 A C 1.950 179.626 177.584 0.154 0.000 1.181 41 A CA 1.663 53.773 52.037 0.122 0.000 0.623 41 A CB -1.184 17.868 19.000 0.086 0.000 0.818 41 A HN 0.697 nan 8.150 nan 0.000 0.443 42 W N -0.404 120.904 121.300 0.014 0.000 2.335 42 W HA -0.291 -15.265 4.660 -32.724 0.000 0.311 42 W C 2.035 178.586 176.519 0.053 0.000 1.213 42 W CA 2.210 59.564 57.345 0.015 0.000 1.274 42 W CB -0.676 28.765 29.460 -0.031 0.000 1.148 42 W HN 0.463 nan 8.180 nan 0.000 0.498 43 Y N 1.640 121.897 120.300 -0.072 0.000 2.128 43 Y HA -0.268 -15.348 4.550 -32.717 0.000 0.284 43 Y C 2.314 178.062 175.900 -0.253 0.000 1.154 43 Y CA 2.794 60.702 58.100 -0.320 0.000 1.149 43 Y CB -0.826 37.617 38.460 -0.029 0.000 0.976 43 Y HN 0.124 nan 8.280 nan 0.000 0.505 44 E N -0.005 120.110 120.200 -0.142 0.000 2.106 44 E HA -0.174 -15.455 4.350 -32.718 0.000 0.192 44 E C 2.352 178.816 176.600 -0.227 0.000 0.984 44 E CA 0.814 57.097 56.400 -0.195 0.000 0.806 44 E CB -0.299 29.401 29.700 0.000 0.000 0.750 44 E HN 0.610 nan 8.360 nan 0.000 0.458 45 A N 1.718 124.428 122.820 -0.184 0.000 1.898 45 A HA -0.169 -15.480 4.320 -32.718 0.000 0.216 45 A C 2.064 179.490 177.584 -0.263 0.000 1.181 45 A CA 0.968 52.900 52.037 -0.174 0.000 0.620 45 A CB -0.247 18.698 19.000 -0.091 0.000 0.819 45 A HN 0.021 nan 8.150 nan 0.000 0.442 46 R N -0.146 120.121 120.500 -0.388 0.000 2.096 46 R HA -0.141 -15.432 4.340 -32.718 0.000 0.240 46 R C 2.186 178.264 176.300 -0.370 0.000 1.139 46 R CA 1.591 57.462 56.100 -0.382 0.000 0.952 46 R CB -0.800 29.165 30.300 -0.557 0.000 0.854 46 R HN 0.640 nan 8.270 nan 0.000 0.436 47 Q N 0.561 120.095 119.800 -0.443 0.000 2.170 47 Q HA -0.046 -15.337 4.340 -32.718 0.000 0.203 47 Q C 2.385 178.214 176.000 -0.285 0.000 0.976 47 Q CA 0.855 56.431 55.803 -0.379 0.000 0.858 47 Q CB -0.269 28.194 28.738 -0.458 0.000 0.907 47 Q HN 0.392 nan 8.270 nan 0.000 0.433 48 L N 0.206 121.271 121.223 -0.264 0.000 2.127 48 L HA -0.162 -15.453 4.340 -32.718 0.000 0.211 48 L C 2.041 178.757 176.870 -0.257 0.000 1.089 48 L CA 0.909 55.622 54.840 -0.212 0.000 0.757 48 L CB -0.294 41.663 42.059 -0.170 0.000 0.899 48 L HN 0.194 nan 8.230 nan 0.000 0.434 49 L N -1.065 119.924 121.223 -0.389 0.000 2.591 49 L HA 0.206 -15.085 4.340 -32.718 0.000 0.228 49 L C 1.406 177.898 176.870 -0.629 0.000 1.133 49 L CA 0.509 54.982 54.840 -0.611 0.000 0.880 49 L CB -0.289 41.141 42.059 -1.048 0.000 1.033 49 L HN 0.410 nan 8.230 nan 0.000 0.450 50 G N -1.112 107.473 108.800 -0.360 0.000 2.132 50 G HA2 -0.270 -15.941 3.960 -32.718 0.000 0.234 50 G HA3 -0.270 -15.941 3.960 -32.718 0.000 0.234 50 G C -0.180 174.759 174.900 0.064 0.000 0.989 50 G CA -0.461 44.558 45.100 -0.134 0.000 0.676 50 G HN 0.150 nan 8.290 nan 0.000 0.522 51 Y N 0.915 121.142 120.300 -0.122 0.000 2.310 51 Y HA 0.534 -14.550 4.550 -32.723 0.000 0.326 51 Y C -1.579 174.120 175.900 -0.334 0.000 1.151 51 Y CA -3.538 54.418 58.100 -0.240 0.000 1.195 51 Y CB 0.984 39.296 38.460 -0.247 0.000 1.210 51 Y HN 0.025 nan 8.280 nan 0.000 0.483 52 P HA 0.197 nan 4.420 nan 0.000 0.279 52 P C -0.884 176.330 177.300 -0.143 0.000 1.239 52 P CA -0.173 62.873 63.100 -0.091 0.000 0.789 52 P CB 1.702 33.350 31.700 -0.086 0.000 0.933 53 V N 4.661 124.593 119.914 0.030 0.000 2.384 53 V HA 0.349 -15.162 4.120 -32.718 0.000 0.287 53 V C 0.462 176.666 176.094 0.184 0.000 1.020 53 V CA -0.562 61.821 62.300 0.139 0.000 0.850 53 V CB 1.234 33.208 31.823 0.251 0.000 0.987 53 V HN 0.394 nan 8.190 nan 0.000 0.436 54 L N 5.611 126.916 121.223 0.137 0.000 2.334 54 L HA 0.847 -14.444 4.340 -32.718 0.000 0.273 54 L C -0.389 176.574 176.870 0.155 0.000 1.013 54 L CA -0.993 53.868 54.840 0.036 0.000 0.816 54 L CB 2.101 44.103 42.059 -0.095 0.000 1.278 54 L HN 0.571 nan 8.230 nan 0.000 0.431 55 V N -1.210 118.765 119.914 0.101 0.000 2.823 55 V HA 0.753 -14.758 4.120 -32.718 0.000 0.312 55 V C -0.090 176.041 176.094 0.062 0.000 1.072 55 V CA -0.654 61.724 62.300 0.128 0.000 0.937 55 V CB 1.715 33.608 31.823 0.116 0.000 1.013 55 V HN 0.820 nan 8.190 nan 0.000 0.430 56 S N 2.270 118.008 115.700 0.064 0.000 2.541 56 S HA 0.829 -14.332 4.470 -32.718 0.000 0.283 56 S C -0.476 174.119 174.600 -0.008 0.000 1.196 56 S CA -0.321 57.889 58.200 0.018 0.000 1.062 56 S CB 1.247 64.456 63.200 0.014 0.000 1.009 56 S HN 1.335 nan 8.310 nan 0.000 0.502 57 E N 0.476 120.659 120.200 -0.027 0.000 2.408 57 E HA 0.621 -14.660 4.350 -32.718 0.000 0.275 57 E C -1.370 175.193 176.600 -0.061 0.000 0.935 57 E CA -1.020 55.347 56.400 -0.055 0.000 0.775 57 E CB 1.579 31.262 29.700 -0.029 0.000 1.277 57 E HN 0.740 nan 8.360 nan 0.000 0.455 58 E N 1.795 121.945 120.200 -0.085 0.000 2.260 58 E HA 0.269 -15.011 4.350 -32.718 0.000 0.266 58 E C -1.059 175.517 176.600 -0.040 0.000 0.887 58 E CA -0.625 55.743 56.400 -0.054 0.000 0.777 58 E CB 0.672 30.336 29.700 -0.061 0.000 1.205 58 E HN 0.737 nan 8.360 nan 0.000 0.414 59 N N 3.581 122.270 118.700 -0.019 0.000 2.708 59 N HA -0.315 -15.206 4.740 -32.718 0.000 0.251 59 N C 0.691 176.190 175.510 -0.018 0.000 1.017 59 N CA 0.853 53.895 53.050 -0.012 0.000 0.742 59 N CB -0.768 37.716 38.487 -0.005 0.000 0.943 59 N HN 0.950 nan 8.380 nan 0.000 0.539 60 G N -2.751 106.036 108.800 -0.022 0.000 2.258 60 G HA2 -0.300 -15.971 3.960 -32.718 0.000 0.233 60 G HA3 -0.300 -15.971 3.960 -32.718 0.000 0.233 60 G C 0.111 174.990 174.900 -0.034 0.000 1.006 60 G CA 0.034 45.122 45.100 -0.021 0.000 0.620 60 G HN 0.375 nan 8.290 nan 0.000 0.511 61 V N 2.265 122.144 119.914 -0.057 0.000 2.461 61 V HA 0.510 -15.001 4.120 -32.718 0.000 0.275 61 V C 1.186 177.210 176.094 -0.117 0.000 1.047 61 V CA -0.650 61.598 62.300 -0.086 0.000 0.955 61 V CB 1.660 33.417 31.823 -0.111 0.000 0.988 61 V HN 0.290 nan 8.190 nan 0.000 0.471 62 V N 5.553 125.419 119.914 -0.079 0.000 2.493 62 V HA 0.056 -15.455 4.120 -32.718 0.000 0.292 62 V C 1.423 177.453 176.094 -0.107 0.000 1.016 62 V CA 1.136 63.407 62.300 -0.049 0.000 1.097 62 V CB 1.030 32.860 31.823 0.012 0.000 0.947 62 V HN 1.144 nan 8.190 nan 0.000 0.479 63 T N 0.880 115.357 114.554 -0.128 0.000 3.044 63 T HA 0.524 -14.757 4.350 -32.718 0.000 0.260 63 T C 0.518 175.248 174.700 0.050 0.000 1.019 63 T CA 0.304 62.270 62.100 -0.224 0.000 0.921 63 T CB 0.520 69.135 68.868 -0.421 0.000 1.053 63 T HN 1.111 nan 8.240 nan 0.000 0.533 64 G N 0.620 109.499 108.800 0.133 0.000 2.377 64 G HA2 0.489 -15.182 3.960 -32.718 0.000 0.297 64 G HA3 0.489 -15.182 3.960 -32.718 0.000 0.297 64 G C -1.947 173.123 174.900 0.283 0.000 1.547 64 G CA -0.824 44.389 45.100 0.189 0.000 0.833 64 G HN 0.584 nan 8.290 nan 0.000 0.583 65 Y N -1.424 118.984 120.300 0.179 0.000 2.625 65 Y HA 0.921 -14.161 4.550 -32.720 0.000 0.338 65 Y C -0.426 175.620 175.900 0.244 0.000 1.123 65 Y CA -1.121 57.098 58.100 0.199 0.000 1.046 65 Y CB 1.460 40.059 38.460 0.231 0.000 1.299 65 Y HN 1.703 nan 8.280 nan 0.000 0.464 66 A N 1.374 124.395 122.820 0.335 0.000 2.594 66 A HA 0.851 -14.460 4.320 -32.718 0.000 0.295 66 A C -1.183 176.612 177.584 0.352 0.000 1.071 66 A CA -0.016 52.163 52.037 0.237 0.000 0.685 66 A CB 1.605 20.669 19.000 0.107 0.000 1.285 66 A HN 1.368 nan 8.150 nan 0.000 0.405 67 S N -0.774 115.141 115.700 0.359 0.000 2.636 67 S HA 0.871 -14.290 4.470 -32.718 0.000 0.266 67 S C -1.838 172.939 174.600 0.295 0.000 1.147 67 S CA -0.235 58.112 58.200 0.246 0.000 0.815 67 S CB 0.979 64.439 63.200 0.433 0.000 1.119 67 S HN 1.879 nan 8.310 nan 0.000 0.470 68 F N -0.608 119.465 119.950 0.204 0.000 2.662 68 F HA 0.985 -14.117 4.527 -32.716 0.000 0.312 68 F C -0.012 175.831 175.800 0.072 0.000 1.113 68 F CA -0.354 57.739 58.000 0.155 0.000 0.951 68 F CB 0.963 40.015 39.000 0.087 0.000 1.344 68 F HN 0.817 nan 8.300 nan 0.000 0.462 69 G N -0.538 108.507 108.800 0.408 0.000 2.866 69 G HA2 0.431 -15.240 3.960 -32.718 0.000 0.289 69 G HA3 0.431 -15.240 3.960 -32.718 0.000 0.289 69 G C -1.856 173.208 174.900 0.272 0.000 1.396 69 G CA -1.003 44.301 45.100 0.340 0.000 0.848 69 G HN 0.647 nan 8.290 nan 0.000 0.515 70 D N -0.242 120.362 120.400 0.340 0.000 2.493 70 D HA -0.012 -15.003 4.640 -32.718 0.000 0.240 70 D C 0.457 176.922 176.300 0.276 0.000 1.142 70 D CA -0.176 53.999 54.000 0.291 0.000 0.872 70 D CB 1.523 42.500 40.800 0.294 0.000 1.173 70 D HN 0.402 nan 8.370 nan 0.000 0.467 71 W N 3.985 125.304 121.300 0.030 0.000 2.381 71 W HA -0.097 -14.959 4.660 -32.536 0.000 0.301 71 W C 0.269 176.659 176.519 -0.214 0.000 1.205 71 W CA 1.037 58.340 57.345 -0.069 0.000 1.285 71 W CB 0.274 29.689 29.460 -0.074 0.000 1.133 71 W HN 0.196 nan 8.180 nan 0.000 0.521 72 R N -0.838 119.474 120.500 -0.314 0.000 2.799 72 R HA 0.166 -15.125 4.340 -32.718 0.000 0.270 72 R C 1.171 177.384 176.300 -0.145 0.000 1.010 72 R CA 0.348 56.119 56.100 -0.548 0.000 0.916 72 R CB 1.014 30.476 30.300 -1.396 0.000 1.228 72 R HN -0.026 nan 8.270 nan 0.000 0.469 73 S N -0.271 115.385 115.700 -0.074 0.000 2.470 73 S HA 0.125 -15.036 4.470 -32.718 0.000 0.225 73 S C 0.793 175.582 174.600 0.316 0.000 1.006 73 S CA 0.108 58.379 58.200 0.119 0.000 0.934 73 S CB -0.091 63.166 63.200 0.094 0.000 0.778 73 S HN 0.334 nan 8.310 nan 0.000 0.517 74 F N 3.928 123.947 119.950 0.115 0.000 2.602 74 F HA 0.152 -14.989 4.527 -32.780 0.000 0.367 74 F C 1.387 177.343 175.800 0.259 0.000 1.126 74 F CA -1.137 56.985 58.000 0.203 0.000 1.321 74 F CB -0.044 39.129 39.000 0.288 0.000 1.094 74 F HN 0.083 nan 8.300 nan 0.000 0.594 75 D N 2.505 123.044 120.400 0.231 0.000 2.170 75 D HA -0.198 -15.189 4.640 -32.718 0.000 0.193 75 D C 2.230 178.620 176.300 0.150 0.000 1.004 75 D CA 1.728 55.807 54.000 0.133 0.000 0.860 75 D CB -0.511 40.297 40.800 0.013 0.000 0.931 75 D HN 0.762 nan 8.370 nan 0.000 0.448 76 G N -0.905 107.957 108.800 0.104 0.000 2.535 76 G HA2 -0.184 -15.855 3.960 -32.718 0.000 0.218 76 G HA3 -0.184 -15.855 3.960 -32.718 0.000 0.218 76 G C 0.944 175.757 174.900 -0.144 0.000 1.122 76 G CA 0.015 45.070 45.100 -0.076 0.000 0.769 76 G HN 0.249 nan 8.290 nan 0.000 0.549 77 F N 0.270 120.331 119.950 0.187 0.000 2.664 77 F HA 0.218 4.673 4.527 -0.119 0.000 0.303 77 F C 2.336 178.265 175.800 0.216 0.000 1.092 77 F CA -0.328 57.803 58.000 0.217 0.000 1.305 77 F CB 0.355 39.470 39.000 0.192 0.000 1.054 77 F HN 0.084 nan 8.300 nan 0.000 0.565 78 R N -0.719 119.962 120.500 0.301 0.000 2.357 78 R HA -0.114 -15.405 4.340 -32.718 0.000 0.202 78 R C 0.250 176.548 176.300 -0.003 0.000 1.047 78 R CA 1.353 57.539 56.100 0.142 0.000 1.034 78 R CB -0.789 29.520 30.300 0.015 0.000 0.875 78 R HN 0.334 nan 8.270 nan 0.000 0.473 79 Y N 0.467 120.862 120.300 0.158 0.000 2.507 79 Y HA 0.284 -14.809 4.550 -32.739 0.000 0.254 79 Y C 0.048 176.018 175.900 0.117 0.000 1.171 79 Y CA -0.296 57.879 58.100 0.125 0.000 1.238 79 Y CB 1.290 39.811 38.460 0.102 0.000 1.148 79 Y HN -0.090 nan 8.280 nan 0.000 0.525 80 T N 1.872 116.595 114.554 0.281 0.000 2.809 80 T HA 0.527 -14.754 4.350 -32.718 0.000 0.284 80 T C -0.469 174.322 174.700 0.151 0.000 0.992 80 T CA -0.655 61.575 62.100 0.216 0.000 0.957 80 T CB 1.347 70.441 68.868 0.377 0.000 0.942 80 T HN -0.003 nan 8.240 nan 0.000 0.439 81 V N 1.019 120.910 119.914 -0.039 0.000 2.881 81 V HA 0.740 -14.771 4.120 -32.718 0.000 0.316 81 V C -0.348 175.722 176.094 -0.040 0.000 1.070 81 V CA -1.048 61.213 62.300 -0.064 0.000 0.976 81 V CB 1.986 33.575 31.823 -0.391 0.000 1.038 81 V HN 0.874 nan 8.190 nan 0.000 0.446 82 E N 1.675 121.920 120.200 0.075 0.000 2.145 82 E HA 0.507 -14.774 4.350 -32.718 0.000 0.270 82 E C -0.961 175.738 176.600 0.165 0.000 0.906 82 E CA -0.637 55.774 56.400 0.018 0.000 0.761 82 E CB 1.136 30.887 29.700 0.084 0.000 1.116 82 E HN 1.088 nan 8.360 nan 0.000 0.408 83 H N 0.802 119.950 119.070 0.131 0.000 2.630 83 H HA 0.762 -14.314 4.556 -32.720 0.000 0.343 83 H C -0.864 174.561 175.328 0.161 0.000 1.232 83 H CA -0.818 55.368 56.048 0.230 0.000 1.294 83 H CB 1.589 31.501 29.762 0.249 0.000 1.746 83 H HN 0.300 nan 8.280 nan 0.000 0.593 84 S N 0.326 116.190 115.700 0.272 0.000 2.556 84 S HA 0.544 -14.617 4.470 -32.718 0.000 0.271 84 S C -1.452 173.177 174.600 0.047 0.000 1.135 84 S CA -0.657 57.594 58.200 0.085 0.000 0.858 84 S CB 1.510 64.842 63.200 0.219 0.000 1.114 84 S HN 1.015 nan 8.310 nan 0.000 0.468 85 V N 2.484 122.227 119.914 -0.284 0.000 2.686 85 V HA 0.766 -14.745 4.120 -32.718 0.000 0.306 85 V C -2.424 173.269 176.094 -0.668 0.000 1.065 85 V CA -0.537 61.585 62.300 -0.295 0.000 0.894 85 V CB 1.528 33.279 31.823 -0.120 0.000 1.004 85 V HN 0.972 nan 8.190 nan 0.000 0.424 86 Y N 4.476 124.572 120.300 -0.341 0.000 2.346 86 Y HA 0.655 -14.427 4.550 -32.721 0.000 0.332 86 Y C -0.090 175.733 175.900 -0.129 0.000 0.985 86 Y CA -0.861 57.084 58.100 -0.259 0.000 1.112 86 Y CB 2.332 40.563 38.460 -0.381 0.000 1.170 86 Y HN 0.479 nan 8.280 nan 0.000 0.447 87 V N 2.857 122.825 119.914 0.090 0.000 2.427 87 V HA 0.157 -15.354 4.120 -32.718 0.000 0.286 87 V C 0.082 176.285 176.094 0.182 0.000 1.034 87 V CA -0.933 61.444 62.300 0.129 0.000 0.893 87 V CB 0.986 32.863 31.823 0.091 0.000 0.982 87 V HN 0.813 nan 8.190 nan 0.000 0.452 88 H N 8.210 127.359 119.070 0.131 0.000 3.152 88 H HA -0.016 -15.091 4.556 -32.718 0.000 0.319 88 H C -1.344 174.023 175.328 0.065 0.000 0.994 88 H CA -0.386 55.733 56.048 0.117 0.000 1.370 88 H CB 1.034 30.899 29.762 0.171 0.000 1.322 88 H HN 0.427 nan 8.280 nan 0.000 0.590 89 P HA -0.189 nan 4.420 nan 0.000 0.220 89 P C 0.406 177.697 177.300 -0.015 0.000 1.144 89 P CA 1.755 64.725 63.100 -0.216 0.000 0.800 89 P CB 0.111 31.422 31.700 -0.649 0.000 0.772 90 A N -1.478 121.491 122.820 0.247 0.000 2.308 90 A HA 0.029 -15.282 4.320 -32.718 0.000 0.217 90 A C 1.255 178.661 177.584 -0.297 0.000 1.216 90 A CA 0.280 52.316 52.037 -0.003 0.000 0.864 90 A CB -0.686 18.294 19.000 -0.034 0.000 0.902 90 A HN 0.210 nan 8.150 nan 0.000 0.499 91 H N -0.649 118.488 119.070 0.111 0.000 2.885 91 H HA 0.207 -14.868 4.556 -32.718 0.000 0.254 91 H C -0.197 175.158 175.328 0.045 0.000 1.185 91 H CA -0.168 55.914 56.048 0.057 0.000 1.029 91 H CB 0.341 30.134 29.762 0.052 0.000 1.743 91 H HN 0.591 nan 8.280 nan 0.000 0.632 92 Q N -0.319 119.541 119.800 0.101 0.000 2.317 92 Q HA 0.366 -14.925 4.340 -32.718 0.000 0.229 92 Q C 0.874 176.896 176.000 0.037 0.000 0.984 92 Q CA 0.275 56.118 55.803 0.066 0.000 0.911 92 Q CB 1.099 29.865 28.738 0.048 0.000 1.217 92 Q HN 0.466 nan 8.270 nan 0.000 0.501 93 G N 0.684 109.501 108.800 0.029 0.000 2.160 93 G HA2 -0.322 -15.992 3.960 -32.718 0.000 0.251 93 G HA3 -0.322 -15.992 3.960 -32.718 0.000 0.251 93 G C 0.296 175.207 174.900 0.019 0.000 1.008 93 G CA 0.649 45.760 45.100 0.018 0.000 0.724 93 G HN 0.564 nan 8.290 nan 0.000 0.514 94 K N -0.842 119.575 120.400 0.028 0.000 2.469 94 K HA 0.447 -14.864 4.320 -32.718 0.000 0.204 94 K C 1.669 178.283 176.600 0.024 0.000 1.047 94 K CA 0.292 56.596 56.287 0.028 0.000 1.072 94 K CB 0.805 33.331 32.500 0.044 0.000 0.863 94 K HN 1.177 nan 8.250 nan 0.000 0.530 95 G N 1.323 110.134 108.800 0.017 0.000 2.176 95 G HA2 -0.291 -15.962 3.960 -32.718 0.000 0.253 95 G HA3 -0.291 -15.962 3.960 -32.718 0.000 0.253 95 G C 0.788 175.691 174.900 0.005 0.000 0.979 95 G CA 0.172 45.277 45.100 0.008 0.000 0.641 95 G HN 0.214 nan 8.290 nan 0.000 0.530 96 L N 0.571 121.803 121.223 0.016 0.000 2.046 96 L HA 0.042 -15.249 4.340 -32.718 0.000 0.208 96 L C 3.161 180.028 176.870 -0.005 0.000 1.077 96 L CA 1.820 56.668 54.840 0.013 0.000 0.747 96 L CB -0.894 41.187 42.059 0.036 0.000 0.896 96 L HN 0.363 nan 8.230 nan 0.000 0.432 97 G N -0.071 108.721 108.800 -0.013 0.000 2.529 97 G HA2 -0.348 -16.019 3.960 -32.718 0.000 0.219 97 G HA3 -0.348 -16.019 3.960 -32.718 0.000 0.219 97 G C 1.741 176.598 174.900 -0.073 0.000 1.177 97 G CA 1.074 46.145 45.100 -0.047 0.000 0.773 97 G HN 0.269 nan 8.290 nan 0.000 0.573 98 R N 0.439 120.904 120.500 -0.060 0.000 2.081 98 R HA -0.015 -15.306 4.340 -32.718 0.000 0.235 98 R C 2.620 178.890 176.300 -0.050 0.000 1.131 98 R CA 1.501 57.561 56.100 -0.066 0.000 0.960 98 R CB -0.197 30.079 30.300 -0.040 0.000 0.856 98 R HN 0.316 nan 8.270 nan 0.000 0.436 99 K N 0.200 120.581 120.400 -0.032 0.000 2.057 99 K HA -0.151 -15.462 4.320 -32.718 0.000 0.207 99 K C 2.132 178.712 176.600 -0.034 0.000 1.049 99 K CA 1.395 57.666 56.287 -0.026 0.000 0.931 99 K CB -0.144 32.347 32.500 -0.015 0.000 0.714 99 K HN 0.192 nan 8.250 nan 0.000 0.440 100 L N 0.520 121.722 121.223 -0.035 0.000 1.976 100 L HA -0.211 -15.502 4.340 -32.718 0.000 0.209 100 L C 2.413 179.254 176.870 -0.047 0.000 1.071 100 L CA 0.646 55.466 54.840 -0.033 0.000 0.746 100 L CB -0.431 41.618 42.059 -0.017 0.000 0.890 100 L HN 0.157 nan 8.230 nan 0.000 0.432 101 L N -0.538 120.638 121.223 -0.079 0.000 2.013 101 L HA -0.269 -15.560 4.340 -32.718 0.000 0.212 101 L C 2.773 179.599 176.870 -0.073 0.000 1.073 101 L CA 2.163 56.932 54.840 -0.119 0.000 0.753 101 L CB -0.828 41.090 42.059 -0.236 0.000 0.890 101 L HN 0.272 nan 8.230 nan 0.000 0.432 102 S N -1.058 114.609 115.700 -0.054 0.000 2.370 102 S HA -0.273 -15.434 4.470 -32.718 0.000 0.226 102 S C 2.275 176.863 174.600 -0.021 0.000 1.033 102 S CA 1.562 59.745 58.200 -0.028 0.000 1.011 102 S CB -0.320 62.866 63.200 -0.023 0.000 0.852 102 S HN 0.516 nan 8.310 nan 0.000 0.457 103 R N 0.240 120.722 120.500 -0.030 0.000 2.092 103 R HA 0.131 -15.160 4.340 -32.718 0.000 0.231 103 R C 2.169 178.459 176.300 -0.017 0.000 1.119 103 R CA 1.180 57.259 56.100 -0.035 0.000 0.970 103 R CB -0.823 29.433 30.300 -0.072 0.000 0.864 103 R HN 0.453 nan 8.270 nan 0.000 0.440 104 L N 0.398 121.619 121.223 -0.003 0.000 2.046 104 L HA -0.076 -15.367 4.340 -32.718 0.000 0.208 104 L C 1.876 178.818 176.870 0.121 0.000 1.077 104 L CA 1.637 56.525 54.840 0.079 0.000 0.747 104 L CB -0.327 41.778 42.059 0.076 0.000 0.896 104 L HN 0.269 nan 8.230 nan 0.000 0.432 105 I N -0.422 120.165 120.570 0.028 0.000 2.151 105 I HA -0.360 -15.821 4.170 -32.718 0.000 0.243 105 I C 2.046 178.174 176.117 0.017 0.000 1.080 105 I CA 1.579 62.876 61.300 -0.004 0.000 1.339 105 I CB -0.646 37.339 38.000 -0.026 0.000 1.039 105 I HN 0.302 nan 8.210 nan 0.000 0.409 106 D N 0.644 121.064 120.400 0.032 0.000 2.123 106 D HA -0.180 -15.171 4.640 -32.718 0.000 0.196 106 D C 2.124 178.487 176.300 0.105 0.000 0.992 106 D CA 1.154 55.185 54.000 0.051 0.000 0.833 106 D CB -0.355 40.473 40.800 0.046 0.000 0.954 106 D HN 0.352 nan 8.370 nan 0.000 0.455 107 E N 0.720 121.015 120.200 0.159 0.000 2.150 107 E HA -0.063 -15.344 4.350 -32.718 0.000 0.193 107 E C 2.114 178.919 176.600 0.342 0.000 0.985 107 E CA 0.732 57.290 56.400 0.263 0.000 0.814 107 E CB -0.354 29.512 29.700 0.276 0.000 0.752 107 E HN 0.252 nan 8.360 nan 0.000 0.466 108 A N 1.646 124.628 122.820 0.269 0.000 1.902 108 A HA -0.179 -15.490 4.320 -32.718 0.000 0.217 108 A C 2.194 179.770 177.584 -0.014 0.000 1.181 108 A CA 1.312 53.313 52.037 -0.060 0.000 0.623 108 A CB -0.392 18.400 19.000 -0.346 0.000 0.818 108 A HN 0.102 nan 8.150 nan 0.000 0.443 109 R N -1.042 119.468 120.500 0.016 0.000 2.081 109 R HA -0.096 -15.387 4.340 -32.718 0.000 0.235 109 R C 2.478 178.828 176.300 0.084 0.000 1.131 109 R CA 1.395 57.513 56.100 0.030 0.000 0.960 109 R CB -0.330 29.979 30.300 0.015 0.000 0.856 109 R HN 0.502 nan 8.270 nan 0.000 0.436 110 R N 0.448 121.018 120.500 0.116 0.000 2.120 110 R HA -0.098 -15.389 4.340 -32.718 0.000 0.234 110 R C 1.605 177.994 176.300 0.148 0.000 1.123 110 R CA 1.228 57.407 56.100 0.131 0.000 0.975 110 R CB -0.093 30.297 30.300 0.149 0.000 0.866 110 R HN 0.252 nan 8.270 nan 0.000 0.446 111 C N 0.073 119.484 119.300 0.185 0.000 2.576 111 C HA 0.224 -14.947 4.460 -32.718 0.000 0.267 111 C C 1.344 176.422 174.990 0.147 0.000 1.364 111 C CA 0.462 59.605 59.018 0.207 0.000 1.723 111 C CB -0.789 27.146 27.740 0.326 0.000 1.778 111 C HN 0.794 nan 8.230 nan 0.000 0.572 112 G N 1.169 110.046 108.800 0.129 0.000 2.160 112 G HA2 -0.214 -15.885 3.960 -32.718 0.000 0.251 112 G HA3 -0.214 -15.885 3.960 -32.718 0.000 0.251 112 G C -0.046 174.967 174.900 0.189 0.000 1.008 112 G CA -0.058 45.138 45.100 0.160 0.000 0.724 112 G HN 0.453 nan 8.290 nan 0.000 0.514 113 K N -0.619 119.840 120.400 0.099 0.000 2.295 113 K HA 0.351 -14.960 4.320 -32.718 0.000 0.270 113 K C 0.887 177.565 176.600 0.130 0.000 1.011 113 K CA -0.335 56.005 56.287 0.089 0.000 0.953 113 K CB 1.020 33.445 32.500 -0.124 0.000 0.956 113 K HN 0.414 nan 8.250 nan 0.000 0.477 114 H N 0.024 119.139 119.070 0.074 0.000 2.516 114 H HA 0.216 -14.864 4.556 -32.727 0.000 0.284 114 H C 0.049 175.326 175.328 -0.084 0.000 0.999 114 H CA 0.571 56.609 56.048 -0.017 0.000 1.303 114 H CB 0.680 30.439 29.762 -0.004 0.000 1.452 114 H HN 0.223 nan 8.280 nan 0.000 0.530 118 A N 4.621 127.337 122.820 -0.173 0.000 2.260 118 A HA 0.838 -14.473 4.320 -32.718 0.000 0.314 118 A C 0.392 177.860 177.584 -0.193 0.000 1.257 118 A CA 0.100 51.885 52.037 -0.421 0.000 0.871 118 A CB 1.168 19.752 19.000 -0.693 0.000 1.166 118 A HN 1.875 nan 8.150 nan 0.000 0.522 119 G N 2.490 111.167 108.800 -0.205 0.000 2.475 119 G HA2 0.533 -15.138 3.960 -32.718 0.000 0.322 119 G HA3 0.533 -15.138 3.960 -32.718 0.000 0.322 119 G C -0.447 174.236 174.900 -0.363 0.000 1.044 119 G CA -0.237 44.705 45.100 -0.264 0.000 1.047 119 G HN 0.665 nan 8.290 nan 0.000 0.436 120 I N 1.538 121.899 120.570 -0.348 0.000 2.406 120 I HA 0.257 -15.204 4.170 -32.718 0.000 0.290 120 I C 0.108 176.160 176.117 -0.108 0.000 0.999 120 I CA -0.976 60.179 61.300 -0.241 0.000 1.124 120 I CB 2.198 40.032 38.000 -0.277 0.000 1.289 120 I HN 0.284 nan 8.210 nan 0.000 0.441 121 E N 3.742 123.974 120.200 0.053 0.000 2.384 121 E HA 0.092 -15.189 4.350 -32.718 0.000 0.266 121 E C 0.575 177.228 176.600 0.087 0.000 1.012 121 E CA 0.274 56.801 56.400 0.212 0.000 0.901 121 E CB 1.226 31.135 29.700 0.349 0.000 0.967 121 E HN 0.628 nan 8.360 nan 0.000 0.435 122 S N 3.593 119.342 115.700 0.081 0.000 2.442 122 S HA -0.149 -15.309 4.470 -32.718 0.000 0.236 122 S C 1.424 176.045 174.600 0.036 0.000 1.007 122 S CA 0.845 59.068 58.200 0.038 0.000 0.965 122 S CB 0.077 63.300 63.200 0.038 0.000 0.773 122 S HN 0.507 nan 8.310 nan 0.000 0.504 123 Q N 0.969 120.797 119.800 0.046 0.000 2.472 123 Q HA 0.095 -15.196 4.340 -32.718 0.000 0.208 123 Q C 0.384 176.405 176.000 0.035 0.000 0.958 123 Q CA 0.001 55.828 55.803 0.039 0.000 0.932 123 Q CB -0.153 28.608 28.738 0.039 0.000 1.007 123 Q HN 0.243 nan 8.270 nan 0.000 0.508 124 N N 0.868 119.589 118.700 0.034 0.000 2.971 124 N HA 0.080 -14.811 4.740 -32.718 0.000 0.294 124 N C 0.339 175.859 175.510 0.017 0.000 1.210 124 N CA -0.054 53.010 53.050 0.024 0.000 1.157 124 N CB 0.480 38.976 38.487 0.016 0.000 1.450 124 N HN 0.179 nan 8.380 nan 0.000 0.527 125 A N 2.304 125.139 122.820 0.026 0.000 1.933 125 A HA -0.087 -15.398 4.320 -32.718 0.000 0.218 125 A C 2.181 179.788 177.584 0.038 0.000 1.175 125 A CA 1.657 53.715 52.037 0.034 0.000 0.628 125 A CB -0.604 18.416 19.000 0.033 0.000 0.814 125 A HN 0.580 nan 8.150 nan 0.000 0.444 126 A N -0.791 122.046 122.820 0.029 0.000 1.877 126 A HA -0.128 -15.439 4.320 -32.718 0.000 0.216 126 A C 2.510 180.114 177.584 0.033 0.000 1.186 126 A CA 2.230 54.283 52.037 0.027 0.000 0.620 126 A CB -1.018 17.993 19.000 0.018 0.000 0.822 126 A HN 0.565 nan 8.150 nan 0.000 0.443 127 S N -0.613 115.103 115.700 0.027 0.000 2.383 127 S HA -0.094 -15.255 4.470 -32.718 0.000 0.227 127 S C 1.907 176.572 174.600 0.108 0.000 1.026 127 S CA 1.250 59.489 58.200 0.065 0.000 0.981 127 S CB -0.566 62.628 63.200 -0.010 0.000 0.818 127 S HN 0.460 nan 8.310 nan 0.000 0.472 128 I N 1.169 121.748 120.570 0.016 0.000 2.163 128 I HA -0.225 -15.686 4.170 -32.718 0.000 0.243 128 I C 2.889 179.056 176.117 0.082 0.000 1.085 128 I CA 1.419 62.714 61.300 -0.010 0.000 1.347 128 I CB -0.329 37.672 38.000 0.002 0.000 1.044 128 I HN 0.263 nan 8.210 nan 0.000 0.408 129 R N 0.125 120.698 120.500 0.121 0.000 2.073 129 R HA -0.202 -15.493 4.340 -32.718 0.000 0.234 129 R C 2.320 178.687 176.300 0.113 0.000 1.134 129 R CA 1.504 57.692 56.100 0.146 0.000 0.952 129 R CB -0.663 29.689 30.300 0.087 0.000 0.850 129 R HN 0.254 nan 8.270 nan 0.000 0.433 130 L N 0.504 121.761 121.223 0.055 0.000 1.971 130 L HA -0.227 -15.518 4.340 -32.718 0.000 0.215 130 L C 1.892 178.708 176.870 -0.091 0.000 1.072 130 L CA 2.049 56.869 54.840 -0.032 0.000 0.758 130 L CB -0.725 41.278 42.059 -0.093 0.000 0.889 130 L HN 0.150 nan 8.230 nan 0.000 0.433 131 H N -1.319 117.679 119.070 -0.120 0.000 2.319 131 H HA -0.172 -15.246 4.556 -32.718 0.000 0.299 131 H C 2.217 177.591 175.328 0.075 0.000 1.092 131 H CA 2.213 58.149 56.048 -0.186 0.000 1.302 131 H CB -0.518 28.978 29.762 -0.444 0.000 1.373 131 H HN 0.581 nan 8.280 nan 0.000 0.497 132 H N -0.594 118.582 119.070 0.176 0.000 2.353 132 H HA -0.175 -15.248 4.556 -32.716 0.000 0.298 132 H C 2.431 177.820 175.328 0.102 0.000 1.103 132 H CA 1.483 57.614 56.048 0.137 0.000 1.293 132 H CB 0.029 29.842 29.762 0.086 0.000 1.372 132 H HN 0.409 nan 8.280 nan 0.000 0.501 133 S N 0.261 116.077 115.700 0.193 0.000 2.469 133 S HA -0.100 -15.261 4.470 -32.718 0.000 0.238 133 S C 1.533 176.187 174.600 0.090 0.000 0.998 133 S CA 0.935 59.198 58.200 0.105 0.000 0.957 133 S CB -0.123 63.112 63.200 0.058 0.000 0.764 133 S HN 0.355 nan 8.310 nan 0.000 0.514 134 L N 0.586 121.888 121.223 0.132 0.000 2.910 134 L HA 0.439 -14.851 4.340 -32.718 0.000 0.252 134 L C 1.527 178.487 176.870 0.150 0.000 1.195 134 L CA 0.233 55.152 54.840 0.132 0.000 1.003 134 L CB 0.273 42.409 42.059 0.128 0.000 1.328 134 L HN 0.532 nan 8.230 nan 0.000 0.540 135 G N -0.601 108.294 108.800 0.159 0.000 2.157 135 G HA2 -0.294 -15.965 3.960 -32.718 0.000 0.248 135 G HA3 -0.294 -15.965 3.960 -32.718 0.000 0.248 135 G C 0.163 175.085 174.900 0.036 0.000 0.979 135 G CA -0.456 44.686 45.100 0.069 0.000 0.650 135 G HN 0.130 nan 8.290 nan 0.000 0.529 136 F N 1.923 121.891 119.950 0.031 0.000 2.496 136 F HA 0.524 -14.584 4.527 -32.725 0.000 0.344 136 F C 1.388 177.201 175.800 0.022 0.000 1.155 136 F CA 0.908 58.919 58.000 0.018 0.000 1.302 136 F CB 1.031 40.065 39.000 0.058 0.000 1.159 136 F HN 0.224 nan 8.300 nan 0.000 0.595 137 T N -1.099 113.548 114.554 0.153 0.000 2.893 137 T HA 0.636 -14.645 4.350 -32.718 0.000 0.291 137 T C -0.826 173.926 174.700 0.086 0.000 1.028 137 T CA -1.042 61.133 62.100 0.125 0.000 0.995 137 T CB 1.272 70.194 68.868 0.090 0.000 1.051 137 T HN 0.293 nan 8.240 nan 0.000 0.470 138 V N 3.208 123.173 119.914 0.085 0.000 2.521 138 V HA 0.311 -15.200 4.120 -32.718 0.000 0.286 138 V C 1.526 177.666 176.094 0.076 0.000 1.034 138 V CA 0.549 62.887 62.300 0.064 0.000 1.045 138 V CB 0.668 32.536 31.823 0.075 0.000 0.974 138 V HN 1.238 nan 8.190 nan 0.000 0.480 139 T N 0.612 115.219 114.554 0.088 0.000 3.043 139 T HA 0.651 -14.630 4.350 -32.718 0.000 0.272 139 T C 0.118 174.895 174.700 0.128 0.000 0.990 139 T CA 0.417 62.569 62.100 0.086 0.000 0.897 139 T CB 0.558 69.456 68.868 0.050 0.000 1.111 139 T HN 1.008 nan 8.240 nan 0.000 0.529 140 A N 0.474 123.388 122.820 0.158 0.000 2.589 140 A HA 0.824 -14.487 4.320 -32.718 0.000 0.296 140 A C -1.440 176.201 177.584 0.095 0.000 1.062 140 A CA -0.697 51.445 52.037 0.176 0.000 0.686 140 A CB 2.122 21.349 19.000 0.378 0.000 1.282 140 A HN 0.166 nan 8.150 nan 0.000 0.404 144 Q N -0.004 119.744 119.800 -0.086 0.000 2.494 144 Q HA -0.179 -15.470 4.340 -32.718 0.000 0.272 144 Q C 0.932 176.842 176.000 -0.150 0.000 1.145 144 Q CA 1.019 56.694 55.803 -0.214 0.000 0.943 144 Q CB -2.252 26.085 28.738 -0.667 0.000 1.338 144 Q HN 0.532 nan 8.270 nan 0.000 0.492 145 V N -4.153 115.776 119.914 0.026 0.000 3.541 145 V HA 0.347 -15.164 4.120 -32.718 0.000 0.267 145 V C 0.941 177.174 176.094 0.233 0.000 1.213 145 V CA 1.128 63.505 62.300 0.129 0.000 1.149 145 V CB 0.705 32.641 31.823 0.189 0.000 0.822 145 V HN 0.340 nan 8.190 nan 0.000 0.462 146 G N -1.120 107.689 108.800 0.014 0.000 2.730 146 G HA2 0.633 -15.038 3.960 -32.718 0.000 0.289 146 G HA3 0.633 -15.038 3.960 -32.718 0.000 0.289 146 G C -1.679 173.101 174.900 -0.201 0.000 1.341 146 G CA -0.397 44.505 45.100 -0.329 0.000 0.932 146 G HN 0.517 nan 8.290 nan 0.000 0.481 147 V N -0.371 119.352 119.914 -0.319 0.000 2.733 147 V HA 0.890 -14.621 4.120 -32.718 0.000 0.306 147 V C -1.118 174.706 176.094 -0.449 0.000 1.084 147 V CA -0.766 61.339 62.300 -0.325 0.000 0.905 147 V CB 1.816 33.459 31.823 -0.300 0.000 1.010 147 V HN 0.930 nan 8.190 nan 0.000 0.424 148 K N 4.747 124.867 120.400 -0.467 0.000 2.562 148 K HA 0.525 -14.786 4.320 -32.718 0.000 0.267 148 K C -0.931 175.430 176.600 -0.398 0.000 0.938 148 K CA -0.609 55.319 56.287 -0.599 0.000 0.840 148 K CB 1.450 33.429 32.500 -0.868 0.000 1.390 148 K HN 0.643 nan 8.250 nan 0.000 0.428 149 F N 1.176 121.017 119.950 -0.182 0.000 3.093 149 F HA -0.210 -15.313 4.527 -32.717 0.000 0.287 149 F C 0.948 176.648 175.800 -0.166 0.000 0.882 149 F CA 1.479 59.387 58.000 -0.153 0.000 1.063 149 F CB -2.097 36.827 39.000 -0.128 0.000 1.097 149 F HN 0.968 nan 8.300 nan 0.000 0.604 150 G N -0.055 108.690 108.800 -0.093 0.000 2.148 150 G HA2 -0.323 -15.994 3.960 -32.718 0.000 0.254 150 G HA3 -0.323 -15.994 3.960 -32.718 0.000 0.254 150 G C 0.297 175.064 174.900 -0.222 0.000 0.981 150 G CA 0.449 45.454 45.100 -0.160 0.000 0.670 150 G HN 0.981 nan 8.290 nan 0.000 0.528 151 R N -1.623 118.741 120.500 -0.227 0.000 2.837 151 R HA 0.650 -14.641 4.340 -32.718 0.000 0.271 151 R C -0.398 175.728 176.300 -0.290 0.000 0.993 151 R CA -1.446 54.515 56.100 -0.230 0.000 0.931 151 R CB 1.056 31.312 30.300 -0.073 0.000 1.206 151 R HN 0.125 nan 8.270 nan 0.000 0.474 152 W N 2.081 123.314 121.300 -0.111 0.000 2.190 152 W HA 0.316 -14.655 4.660 -32.719 0.000 0.330 152 W C -0.151 176.251 176.519 -0.194 0.000 1.299 152 W CA -0.667 56.588 57.345 -0.151 0.000 1.215 152 W CB 0.676 30.078 29.460 -0.098 0.000 1.147 152 W HN 0.202 nan 8.180 nan 0.000 0.563 153 L N 3.710 124.915 121.223 -0.029 0.000 2.325 153 L HA 0.426 -14.864 4.340 -32.718 0.000 0.278 153 L C -0.248 176.588 176.870 -0.057 0.000 1.023 153 L CA -1.023 53.684 54.840 -0.222 0.000 0.811 153 L CB 0.969 42.505 42.059 -0.872 0.000 1.249 153 L HN 0.310 nan 8.230 nan 0.000 0.431 154 D N 2.327 122.762 120.400 0.058 0.000 2.269 154 D HA 0.516 -14.475 4.640 -32.718 0.000 0.244 154 D C -0.962 175.466 176.300 0.212 0.000 0.992 154 D CA -0.424 53.645 54.000 0.115 0.000 0.894 154 D CB 3.189 44.026 40.800 0.061 0.000 1.248 154 D HN 0.102 nan 8.370 nan 0.000 0.468 155 L N 0.955 122.265 121.223 0.144 0.000 2.305 155 L HA 0.334 -14.957 4.340 -32.718 0.000 0.284 155 L C -0.560 176.218 176.870 -0.154 0.000 1.013 155 L CA -0.116 54.709 54.840 -0.026 0.000 0.819 155 L CB 1.641 43.567 42.059 -0.220 0.000 1.227 155 L HN 0.200 nan 8.230 nan 0.000 0.417 156 T N 5.704 120.155 114.554 -0.173 0.000 2.733 156 T HA 0.438 -14.843 4.350 -32.718 0.000 0.294 156 T C 0.053 174.606 174.700 -0.245 0.000 0.956 156 T CA 0.054 62.066 62.100 -0.147 0.000 0.987 156 T CB 0.043 68.859 68.868 -0.087 0.000 0.920 156 T HN 0.279 nan 8.240 nan 0.000 0.470 160 L N 1.176 122.094 121.223 -0.507 0.000 2.439 160 L HA 0.435 -14.856 4.340 -32.718 0.000 0.270 160 L C -1.184 175.396 176.870 -0.484 0.000 0.972 160 L CA -0.069 54.316 54.840 -0.759 0.000 0.836 160 L CB 2.167 43.312 42.059 -1.524 0.000 1.255 160 L HN 0.790 nan 8.230 nan 0.000 0.404 161 Q N 3.674 123.236 119.800 -0.396 0.000 2.279 161 Q HA 0.352 -14.939 4.340 -32.718 0.000 0.256 161 Q C -0.078 175.692 176.000 -0.384 0.000 0.937 161 Q CA -0.173 55.374 55.803 -0.427 0.000 0.933 161 Q CB 1.148 29.647 28.738 -0.398 0.000 1.189 161 Q HN 0.919 nan 8.270 nan 0.000 0.417 162 L N 2.722 123.713 121.223 -0.387 0.000 2.477 162 L HA 0.181 -15.109 4.340 -32.718 0.000 0.220 162 L C -0.128 176.604 176.870 -0.231 0.000 1.106 162 L CA 0.262 54.943 54.840 -0.264 0.000 0.851 162 L CB -0.021 41.917 42.059 -0.202 0.000 0.994 162 L HN 0.721 nan 8.230 nan 0.000 0.462 163 D N -3.484 116.747 120.400 -0.281 0.000 2.643 163 D HA 0.168 -14.823 4.640 -32.718 0.000 0.283 163 D C -0.285 175.891 176.300 -0.206 0.000 1.242 163 D CA -0.653 53.170 54.000 -0.294 0.000 0.863 163 D CB 0.687 41.108 40.800 -0.631 0.000 1.382 163 D HN -0.265 nan 8.370 nan 0.000 0.444 164 E N -0.866 119.242 120.200 -0.153 0.000 2.496 164 E HA 0.108 -15.173 4.350 -32.718 0.000 0.202 164 E C -0.465 176.185 176.600 0.082 0.000 1.021 164 E CA -0.296 56.096 56.400 -0.012 0.000 1.015 164 E CB -0.438 29.261 29.700 -0.001 0.000 1.102 164 E HN 0.491 nan 8.360 nan 0.000 0.452 165 H N 0.238 119.349 119.070 0.068 0.000 3.034 165 H HA 0.094 -14.982 4.556 -32.720 0.000 0.324 165 H C 1.380 176.667 175.328 -0.069 0.000 1.015 165 H CA 0.064 56.098 56.048 -0.023 0.000 1.429 165 H CB 1.124 30.843 29.762 -0.072 0.000 1.429 165 H HN 0.141 nan 8.280 nan 0.000 0.585 166 A N 3.365 126.218 122.820 0.054 0.000 2.015 166 A HA 0.218 -15.093 4.320 -32.718 0.000 0.219 166 A C 1.112 178.653 177.584 -0.072 0.000 1.163 166 A CA 1.245 53.276 52.037 -0.010 0.000 0.646 166 A CB 0.137 19.130 19.000 -0.012 0.000 0.806 166 A HN 0.741 nan 8.150 nan 0.000 0.448 167 A N -0.797 121.960 122.820 -0.105 0.000 2.606 167 A HA 0.637 -14.674 4.320 -32.718 0.000 0.293 167 A C -2.987 174.446 177.584 -0.250 0.000 1.082 167 A CA -1.494 50.440 52.037 -0.172 0.000 0.685 167 A CB 0.580 19.509 19.000 -0.118 0.000 1.284 167 A HN 0.058 nan 8.150 nan 0.000 0.408 168 P HA 0.155 nan 4.420 nan 0.000 0.265 168 P C -0.902 176.261 177.300 -0.229 0.000 1.187 168 P CA 0.476 63.235 63.100 -0.569 0.000 0.766 168 P CB 0.635 31.922 31.700 -0.688 0.000 0.820 169 D N 0.477 120.824 120.400 -0.088 0.000 2.563 169 D HA 0.285 -14.706 4.640 -32.718 0.000 0.237 169 D C 0.418 176.773 176.300 0.092 0.000 1.282 169 D CA -0.491 53.497 54.000 -0.020 0.000 0.816 169 D CB 0.046 40.770 40.800 -0.127 0.000 1.066 169 D HN 0.317 nan 8.370 nan 0.000 0.501 170 A N -0.053 122.908 122.820 0.235 0.000 2.579 170 A HA 0.571 -14.740 4.320 -32.718 0.000 0.254 170 A C 0.108 177.798 177.584 0.178 0.000 0.873 170 A CA -0.204 51.950 52.037 0.195 0.000 1.106 170 A CB -0.963 18.155 19.000 0.197 0.000 1.222 170 A HN 0.304 nan 8.150 nan 0.000 0.470 171 C N 0.000 119.404 119.300 0.174 0.000 2.653 171 C HA 0.000 -15.171 4.460 -32.718 0.000 0.325 171 C CA 0.000 59.091 59.018 0.121 0.000 1.963 171 C CB 0.000 27.776 27.740 0.061 0.000 2.134 171 C HN 0.000 nan 8.230 nan 0.000 0.568