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 2br5_1_C DATA FIRST_RESID 8 DATA SEQUENCE NFQDLNLFRG LGEDPAYHPP VLTDRPRDWP LDRWAEAPRD LGYSDFSPYQ DATA SEQUENCE WRGLRMLKDP DTQAVYHDML WELRPRTIVE LGVYNGGSLA WFRDLTKIMG DATA SEQUENCE IDCQVIGIDR DLSRCQIPAS DMENITLHQG DCSDLTTFEH LREMAHPLIF DATA SEQUENCE IDNAHANTFN IMKWAVDHLL EEGDYFIIED MIPYWYRYAP QLFSEYLGAF DATA SEQUENCE RDVLSMDMLY ANASSQLDRG VLRRVAA 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.387 175.510 -0.205 0.000 1.280 8 N CA 0.000 52.959 53.050 -0.151 0.000 0.885 8 N CB 0.000 38.426 38.487 -0.102 0.000 1.341 9 F N 1.818 121.777 119.950 0.014 0.000 2.421 9 F HA 0.300 4.827 4.527 0.000 0.000 0.358 9 F C 1.326 177.139 175.800 0.022 0.000 1.115 9 F CA -0.299 57.713 58.000 0.021 0.000 1.160 9 F CB 0.916 39.926 39.000 0.017 0.000 1.123 9 F HN 0.157 nan 8.300 nan 0.000 0.508 10 Q N 1.634 121.545 119.800 0.185 0.000 2.414 10 Q HA -0.107 4.233 4.340 0.001 0.000 0.288 10 Q C -0.437 175.631 176.000 0.113 0.000 1.086 10 Q CA 0.467 56.346 55.803 0.127 0.000 0.943 10 Q CB 0.410 29.244 28.738 0.160 0.000 1.282 10 Q HN 0.588 nan 8.270 nan 0.000 0.438 11 D N 1.556 121.962 120.400 0.011 0.000 2.456 11 D HA 0.075 4.715 4.640 0.001 0.000 0.219 11 D C 0.399 176.639 176.300 -0.100 0.000 1.126 11 D CA -0.423 53.562 54.000 -0.024 0.000 0.890 11 D CB 0.371 41.144 40.800 -0.044 0.000 1.025 11 D HN 0.326 nan 8.370 nan 0.000 0.511 12 L N 3.546 124.773 121.223 0.006 0.000 2.456 12 L HA -0.172 4.169 4.340 0.001 0.000 0.225 12 L C 1.695 178.553 176.870 -0.019 0.000 1.142 12 L CA 1.019 55.909 54.840 0.084 0.000 0.796 12 L CB -1.170 40.979 42.059 0.151 0.000 0.920 12 L HN 0.569 nan 8.230 nan 0.000 0.446 13 N N -0.610 118.039 118.700 -0.084 0.000 2.084 13 N HA -0.168 4.573 4.740 0.001 0.000 0.190 13 N C 1.822 177.247 175.510 -0.140 0.000 1.030 13 N CA 0.792 53.794 53.050 -0.080 0.000 0.849 13 N CB -0.322 38.126 38.487 -0.064 0.000 1.012 13 N HN 0.135 nan 8.380 nan 0.000 0.423 14 L N 0.639 121.698 121.223 -0.273 0.000 2.186 14 L HA -0.219 4.122 4.340 0.001 0.000 0.221 14 L C 1.564 178.252 176.870 -0.303 0.000 1.087 14 L CA 1.554 56.168 54.840 -0.376 0.000 0.794 14 L CB -1.307 40.355 42.059 -0.662 0.000 0.893 14 L HN 0.219 nan 8.230 nan 0.000 0.442 15 F N -1.024 118.931 119.950 0.008 0.000 2.732 15 F HA 0.181 4.708 4.527 0.001 0.000 0.303 15 F C 1.656 177.444 175.800 -0.020 0.000 1.110 15 F CA -0.216 57.785 58.000 0.000 0.000 1.355 15 F CB -0.490 38.506 39.000 -0.007 0.000 1.081 15 F HN -0.030 nan 8.300 nan 0.000 0.565 16 R N 1.187 121.743 120.500 0.094 0.000 2.404 16 R HA 0.422 4.762 4.340 0.001 0.000 0.315 16 R C 1.245 177.586 176.300 0.069 0.000 1.032 16 R CA 0.362 56.495 56.100 0.055 0.000 0.992 16 R CB -1.180 29.122 30.300 0.002 0.000 0.959 16 R HN 0.665 nan 8.270 nan 0.000 0.428 17 G N 0.825 109.712 108.800 0.145 0.000 2.199 17 G HA2 -0.259 3.701 3.960 0.001 0.000 0.254 17 G HA3 -0.259 3.701 3.960 0.001 0.000 0.254 17 G C 0.863 175.847 174.900 0.140 0.000 0.982 17 G CA 0.638 45.834 45.100 0.159 0.000 0.632 17 G HN 0.635 nan 8.290 nan 0.000 0.529 18 L N -0.590 120.712 121.223 0.131 0.000 2.519 18 L HA 0.623 4.963 4.340 0.001 0.000 0.194 18 L C 1.507 178.511 176.870 0.222 0.000 1.072 18 L CA 0.688 55.478 54.840 -0.082 0.000 0.845 18 L CB 0.032 41.916 42.059 -0.292 0.000 1.138 18 L HN 1.260 nan 8.230 nan 0.000 0.487 19 G N 0.943 109.914 108.800 0.285 0.000 2.423 19 G HA2 -0.130 3.830 3.960 0.001 0.000 0.684 19 G HA3 -0.130 3.830 3.960 0.001 0.000 0.684 19 G C -0.103 174.804 174.900 0.013 0.000 1.309 19 G CA -0.010 45.221 45.100 0.217 0.000 0.950 19 G HN 0.373 nan 8.290 nan 0.000 0.587 20 E N -0.871 119.193 120.200 -0.226 0.000 2.474 20 E HA 0.294 4.645 4.350 0.001 0.000 0.195 20 E C -0.018 176.465 176.600 -0.195 0.000 1.039 20 E CA 0.459 56.489 56.400 -0.616 0.000 0.881 20 E CB 0.834 30.075 29.700 -0.765 0.000 0.970 20 E HN 0.365 nan 8.360 nan 0.000 0.486 21 D N 0.729 121.145 120.400 0.027 0.000 2.763 21 D HA 0.132 4.773 4.640 0.001 0.000 0.235 21 D C -2.016 174.365 176.300 0.135 0.000 1.334 21 D CA -2.268 51.786 54.000 0.090 0.000 0.950 21 D CB 2.096 42.947 40.800 0.085 0.000 1.433 21 D HN -0.262 nan 8.370 nan 0.000 0.580 22 P HA 0.022 nan 4.420 nan 0.000 0.218 22 P C 0.385 177.642 177.300 -0.072 0.000 1.149 22 P CA 0.374 63.398 63.100 -0.126 0.000 0.817 22 P CB 0.089 31.587 31.700 -0.336 0.000 0.785 23 A N -0.200 122.597 122.820 -0.038 0.000 2.445 23 A HA 0.158 4.479 4.320 0.001 0.000 0.242 23 A C -0.366 177.143 177.584 -0.126 0.000 1.075 23 A CA -0.223 51.762 52.037 -0.087 0.000 0.777 23 A CB -0.553 18.379 19.000 -0.113 0.000 1.013 23 A HN 0.167 nan 8.150 nan 0.000 0.493 24 Y N 1.115 121.236 120.300 -0.297 0.000 2.310 24 Y HA 0.533 5.084 4.550 0.000 0.000 0.326 24 Y C -0.210 175.368 175.900 -0.537 0.000 1.151 24 Y CA 0.120 58.062 58.100 -0.263 0.000 1.195 24 Y CB 0.786 39.159 38.460 -0.145 0.000 1.210 24 Y HN 0.761 nan 8.280 nan 0.000 0.483 25 H N 5.344 123.867 119.070 -0.911 0.000 2.856 25 H HA 0.361 4.917 4.556 0.000 0.000 0.355 25 H C -2.499 172.141 175.328 -1.146 0.000 1.079 25 H CA -2.021 53.535 56.048 -0.820 0.000 1.240 25 H CB 1.582 31.123 29.762 -0.369 0.000 1.701 25 H HN 0.521 nan 8.280 nan 0.000 0.527 26 P HA 0.116 nan 4.420 nan 0.000 0.272 26 P C -2.512 174.603 177.300 -0.308 0.000 1.223 26 P CA -1.407 61.444 63.100 -0.415 0.000 0.784 26 P CB 0.106 31.727 31.700 -0.132 0.000 0.923 27 P HA 0.073 nan 4.420 nan 0.000 0.265 27 P C -0.551 176.615 177.300 -0.223 0.000 1.193 27 P CA 0.204 63.076 63.100 -0.379 0.000 0.765 27 P CB 0.255 31.372 31.700 -0.970 0.000 0.823 28 V N 5.165 125.006 119.914 -0.122 0.000 2.370 28 V HA 0.120 4.240 4.120 0.001 0.000 0.283 28 V C 0.248 176.338 176.094 -0.007 0.000 1.023 28 V CA -0.770 61.492 62.300 -0.063 0.000 0.857 28 V CB 1.153 32.937 31.823 -0.064 0.000 0.985 28 V HN 0.367 nan 8.190 nan 0.000 0.443 29 L N 4.677 125.910 121.223 0.017 0.000 2.453 29 L HA 0.218 4.559 4.340 0.001 0.000 0.272 29 L C 1.338 178.231 176.870 0.038 0.000 1.182 29 L CA 1.071 55.944 54.840 0.056 0.000 0.858 29 L CB 0.970 43.070 42.059 0.068 0.000 1.120 29 L HN 0.828 nan 8.230 nan 0.000 0.474 30 T N -0.805 113.775 114.554 0.042 0.000 3.019 30 T HA 0.050 4.401 4.350 0.001 0.000 0.247 30 T C 0.569 175.287 174.700 0.030 0.000 0.992 30 T CA 0.536 62.652 62.100 0.027 0.000 1.036 30 T CB 0.132 69.012 68.868 0.019 0.000 1.063 30 T HN 0.663 nan 8.240 nan 0.000 0.476 31 D N 0.940 121.364 120.400 0.040 0.000 2.696 31 D HA 0.262 4.902 4.640 0.001 0.000 0.269 31 D C 0.077 176.425 176.300 0.080 0.000 1.319 31 D CA -0.601 53.427 54.000 0.047 0.000 0.826 31 D CB -0.087 40.733 40.800 0.033 0.000 1.086 31 D HN 0.559 nan 8.370 nan 0.000 0.481 32 R N -1.080 119.477 120.500 0.096 0.000 2.664 32 R HA 0.565 4.906 4.340 0.001 0.000 0.266 32 R C -3.095 173.288 176.300 0.139 0.000 1.046 32 R CA -1.526 54.672 56.100 0.164 0.000 0.885 32 R CB 0.237 30.664 30.300 0.211 0.000 1.254 32 R HN -0.164 nan 8.270 nan 0.000 0.465 33 P HA 0.186 nan 4.420 nan 0.000 0.277 33 P C -0.381 177.006 177.300 0.145 0.000 1.240 33 P CA -0.658 62.506 63.100 0.107 0.000 0.798 33 P CB 1.483 33.217 31.700 0.057 0.000 0.979 34 R N 0.511 121.070 120.500 0.097 0.000 2.092 34 R HA -0.039 4.301 4.340 0.001 0.000 0.231 34 R C 0.043 176.421 176.300 0.131 0.000 1.119 34 R CA 1.120 57.280 56.100 0.100 0.000 0.970 34 R CB 0.047 30.385 30.300 0.063 0.000 0.864 34 R HN 0.540 nan 8.270 nan 0.000 0.440 35 D N 0.026 120.494 120.400 0.114 0.000 2.412 35 D HA 0.005 4.645 4.640 0.001 0.000 0.224 35 D C -1.034 175.359 176.300 0.155 0.000 1.093 35 D CA -0.129 53.944 54.000 0.121 0.000 0.850 35 D CB 0.521 41.358 40.800 0.063 0.000 1.046 35 D HN 0.231 nan 8.370 nan 0.000 0.507 36 W N 5.080 126.396 121.300 0.028 0.000 2.315 36 W HA 0.209 4.869 4.660 0.000 0.000 0.316 36 W C -2.147 174.402 176.519 0.050 0.000 1.211 36 W CA -1.704 55.657 57.345 0.027 0.000 1.201 36 W CB 1.220 30.686 29.460 0.011 0.000 1.184 36 W HN 0.196 nan 8.180 nan 0.000 0.544 37 P HA 0.016 nan 4.420 nan 0.000 0.276 37 P C 0.523 177.899 177.300 0.126 0.000 1.243 37 P CA -0.202 62.850 63.100 -0.080 0.000 0.768 37 P CB 1.437 33.006 31.700 -0.218 0.000 0.856 38 L N 2.824 124.156 121.223 0.183 0.000 2.191 38 L HA -0.148 4.192 4.340 0.001 0.000 0.212 38 L C 2.086 179.099 176.870 0.239 0.000 1.103 38 L CA 1.741 56.742 54.840 0.268 0.000 0.769 38 L CB -1.146 41.015 42.059 0.170 0.000 0.908 38 L HN 0.500 nan 8.230 nan 0.000 0.438 39 D N -0.613 119.871 120.400 0.140 0.000 2.310 39 D HA -0.215 4.425 4.640 0.001 0.000 0.212 39 D C 1.271 177.669 176.300 0.163 0.000 0.965 39 D CA 0.789 54.859 54.000 0.117 0.000 0.879 39 D CB -0.104 40.730 40.800 0.055 0.000 0.921 39 D HN 0.351 nan 8.370 nan 0.000 0.510 40 R N -0.868 119.756 120.500 0.206 0.000 2.633 40 R HA 0.133 4.473 4.340 0.001 0.000 0.348 40 R C 0.814 177.448 176.300 0.557 0.000 1.100 40 R CA -0.587 55.687 56.100 0.291 0.000 1.068 40 R CB -0.406 29.985 30.300 0.151 0.000 1.351 40 R HN 0.133 nan 8.270 nan 0.000 0.575 41 W N 1.841 123.322 121.300 0.302 0.000 2.290 41 W HA -0.362 4.299 4.660 0.001 0.000 0.318 41 W C 1.959 178.543 176.519 0.107 0.000 1.248 41 W CA 2.626 60.114 57.345 0.239 0.000 1.263 41 W CB -0.091 29.445 29.460 0.127 0.000 1.147 41 W HN 0.216 nan 8.180 nan 0.000 0.494 42 A N -0.188 122.790 122.820 0.264 0.000 1.969 42 A HA -0.178 4.143 4.320 0.001 0.000 0.218 42 A C 1.673 179.163 177.584 -0.156 0.000 1.169 42 A CA 1.763 53.781 52.037 -0.030 0.000 0.635 42 A CB -0.762 18.374 19.000 0.227 0.000 0.810 42 A HN 0.495 nan 8.150 nan 0.000 0.445 43 E N 0.130 120.342 120.200 0.019 0.000 2.511 43 E HA 0.271 4.621 4.350 0.001 0.000 0.196 43 E C 0.675 177.202 176.600 -0.122 0.000 1.066 43 E CA 0.138 56.564 56.400 0.043 0.000 0.871 43 E CB -0.091 29.741 29.700 0.219 0.000 0.863 43 E HN 0.595 nan 8.360 nan 0.000 0.520 44 A N 2.986 125.458 122.820 -0.579 0.000 2.477 44 A HA 0.190 4.510 4.320 0.001 0.000 0.246 44 A C -2.048 175.058 177.584 -0.797 0.000 1.078 44 A CA -1.258 49.925 52.037 -1.423 0.000 0.770 44 A CB -0.122 17.709 19.000 -1.949 0.000 1.011 44 A HN -0.036 nan 8.150 nan 0.000 0.494 45 P HA 0.158 nan 4.420 nan 0.000 0.268 45 P C -0.080 177.004 177.300 -0.359 0.000 1.204 45 P CA -0.009 62.866 63.100 -0.376 0.000 0.768 45 P CB 0.669 32.212 31.700 -0.262 0.000 0.842 46 R N 0.901 121.237 120.500 -0.273 0.000 2.317 46 R HA 0.050 4.390 4.340 0.001 0.000 0.208 46 R C 0.968 177.162 176.300 -0.177 0.000 0.914 46 R CA 0.045 56.002 56.100 -0.237 0.000 1.060 46 R CB 0.051 30.228 30.300 -0.206 0.000 1.015 46 R HN 0.649 nan 8.270 nan 0.000 0.498 47 D N -0.174 120.127 120.400 -0.165 0.000 2.411 47 D HA -0.052 4.588 4.640 0.001 0.000 0.251 47 D C 1.034 177.233 176.300 -0.169 0.000 1.201 47 D CA -0.488 53.424 54.000 -0.146 0.000 0.996 47 D CB 1.069 41.795 40.800 -0.124 0.000 1.101 47 D HN -0.165 nan 8.370 nan 0.000 0.504 48 L N -0.043 121.055 121.223 -0.209 0.000 2.056 48 L HA 0.057 4.398 4.340 0.001 0.000 0.207 48 L C 2.010 178.689 176.870 -0.318 0.000 1.078 48 L CA 2.567 57.212 54.840 -0.326 0.000 0.749 48 L CB -0.702 41.055 42.059 -0.503 0.000 0.901 48 L HN 0.947 nan 8.230 nan 0.000 0.433 49 G N -2.932 105.733 108.800 -0.224 0.000 2.254 49 G HA2 -0.314 3.646 3.960 0.001 0.000 0.225 49 G HA3 -0.314 3.646 3.960 0.001 0.000 0.225 49 G C 0.228 175.149 174.900 0.035 0.000 1.003 49 G CA 0.238 45.303 45.100 -0.060 0.000 0.622 49 G HN 0.536 nan 8.290 nan 0.000 0.507 50 Y N -1.565 118.716 120.300 -0.032 0.000 2.790 50 Y HA 0.785 5.335 4.550 0.000 0.000 0.323 50 Y C 1.345 177.231 175.900 -0.024 0.000 1.230 50 Y CA -0.127 57.956 58.100 -0.029 0.000 1.121 50 Y CB 0.904 39.344 38.460 -0.034 0.000 1.328 50 Y HN 0.328 nan 8.280 nan 0.000 0.514 51 S N 0.278 116.089 115.700 0.185 0.000 2.603 51 S HA -0.104 4.366 4.470 0.001 0.000 0.220 51 S C 0.839 175.499 174.600 0.099 0.000 0.967 51 S CA 0.752 59.011 58.200 0.098 0.000 0.920 51 S CB -1.098 62.166 63.200 0.108 0.000 0.773 51 S HN 0.982 nan 8.310 nan 0.000 0.529 52 D N -0.009 120.440 120.400 0.081 0.000 2.997 52 D HA -0.304 4.336 4.640 0.001 0.000 0.226 52 D C 0.318 176.648 176.300 0.050 0.000 1.189 52 D CA 1.331 55.326 54.000 -0.009 0.000 0.834 52 D CB -2.007 38.734 40.800 -0.098 0.000 1.105 52 D HN 0.636 nan 8.370 nan 0.000 0.415 53 F N 0.842 120.790 119.950 -0.004 0.000 2.179 53 F HA 0.166 4.693 4.527 0.000 0.000 0.292 53 F C 1.334 177.149 175.800 0.026 0.000 1.089 53 F CA 1.353 59.360 58.000 0.012 0.000 1.295 53 F CB 0.227 39.235 39.000 0.013 0.000 1.041 53 F HN 0.089 nan 8.300 nan 0.000 0.487 54 S N 0.445 115.935 115.700 -0.351 0.000 2.488 54 S HA 0.344 4.815 4.470 0.001 0.000 0.151 54 S C -2.204 172.300 174.600 -0.159 0.000 1.401 54 S CA -0.906 57.083 58.200 -0.351 0.000 1.221 54 S CB 0.412 63.331 63.200 -0.467 0.000 1.407 54 S HN 0.037 nan 8.310 nan 0.000 0.406 55 P HA 0.136 nan 4.420 nan 0.000 0.241 55 P C -0.475 176.687 177.300 -0.231 0.000 1.191 55 P CA 0.416 63.342 63.100 -0.291 0.000 0.771 55 P CB -0.105 31.382 31.700 -0.354 0.000 0.929 56 Y N 0.674 121.015 120.300 0.069 0.000 2.335 56 Y HA 0.390 4.940 4.550 0.000 0.000 0.323 56 Y C 1.257 177.137 175.900 -0.035 0.000 1.224 56 Y CA -0.679 57.427 58.100 0.010 0.000 1.241 56 Y CB 0.933 39.356 38.460 -0.061 0.000 1.235 56 Y HN -0.078 nan 8.280 nan 0.000 0.492 57 Q N 1.276 121.105 119.800 0.048 0.000 2.501 57 Q HA 0.399 4.739 4.340 0.001 0.000 0.288 57 Q C -1.930 174.068 176.000 -0.003 0.000 1.051 57 Q CA -1.078 54.612 55.803 -0.188 0.000 0.788 57 Q CB 2.784 31.034 28.738 -0.813 0.000 1.469 57 Q HN 0.847 nan 8.270 nan 0.000 0.416 58 W N 2.605 123.760 121.300 -0.241 0.000 2.664 58 W HA 0.379 5.039 4.660 0.000 0.000 0.314 58 W C -0.802 175.646 176.519 -0.118 0.000 1.010 58 W CA -0.636 56.632 57.345 -0.130 0.000 1.306 58 W CB 0.964 30.388 29.460 -0.061 0.000 1.254 58 W HN 0.955 nan 8.180 nan 0.000 0.404 59 R N 3.279 123.389 120.500 -0.650 0.000 3.423 59 R HA -0.197 4.143 4.340 0.001 0.000 0.271 59 R C 0.858 176.968 176.300 -0.316 0.000 1.093 59 R CA 1.279 57.053 56.100 -0.544 0.000 0.730 59 R CB -1.860 28.056 30.300 -0.641 0.000 1.190 59 R HN 1.083 nan 8.270 nan 0.000 0.437 60 G N -0.638 107.954 108.800 -0.346 0.000 2.143 60 G HA2 -0.318 3.643 3.960 0.001 0.000 0.249 60 G HA3 -0.318 3.643 3.960 0.001 0.000 0.249 60 G C 0.088 174.864 174.900 -0.205 0.000 0.981 60 G CA 0.456 45.390 45.100 -0.277 0.000 0.665 60 G HN 0.284 nan 8.290 nan 0.000 0.528 61 L N 0.110 121.209 121.223 -0.208 0.000 2.334 61 L HA 0.607 4.947 4.340 0.001 0.000 0.276 61 L C 1.141 177.964 176.870 -0.080 0.000 1.014 61 L CA -1.259 53.539 54.840 -0.070 0.000 0.815 61 L CB 1.374 43.439 42.059 0.011 0.000 1.268 61 L HN 0.053 nan 8.230 nan 0.000 0.428 62 R N 2.200 122.724 120.500 0.040 0.000 2.679 62 R HA 0.298 4.639 4.340 0.001 0.000 0.268 62 R C -0.616 175.722 176.300 0.062 0.000 1.044 62 R CA 0.011 56.174 56.100 0.105 0.000 1.105 62 R CB 0.425 30.840 30.300 0.193 0.000 0.989 62 R HN 0.395 nan 8.270 nan 0.000 0.447 63 M N 3.704 123.338 119.600 0.055 0.000 2.142 63 M HA 0.174 4.654 4.480 0.001 0.000 0.299 63 M C 0.444 176.753 176.300 0.014 0.000 0.960 63 M CA -0.359 54.928 55.300 -0.021 0.000 0.920 63 M CB 1.899 34.433 32.600 -0.109 0.000 1.541 63 M HN 0.570 nan 8.290 nan 0.000 0.429 64 L N 1.447 122.665 121.223 -0.007 0.000 2.418 64 L HA 0.066 4.406 4.340 0.001 0.000 0.218 64 L C 0.682 177.508 176.870 -0.074 0.000 1.125 64 L CA 0.714 55.544 54.840 -0.018 0.000 0.835 64 L CB -0.243 41.820 42.059 0.008 0.000 0.953 64 L HN 0.536 nan 8.230 nan 0.000 0.454 65 K N 2.030 122.332 120.400 -0.164 0.000 2.312 65 K HA 0.126 4.446 4.320 0.001 0.000 0.287 65 K C -0.347 176.056 176.600 -0.328 0.000 1.062 65 K CA -0.433 55.720 56.287 -0.222 0.000 0.934 65 K CB 0.817 33.134 32.500 -0.306 0.000 1.027 65 K HN 0.079 nan 8.250 nan 0.000 0.478 66 D N 2.826 123.045 120.400 -0.301 0.000 2.398 66 D HA 0.071 4.712 4.640 0.001 0.000 0.247 66 D C -1.923 174.037 176.300 -0.568 0.000 1.227 66 D CA -1.856 51.818 54.000 -0.543 0.000 0.980 66 D CB 0.285 40.894 40.800 -0.319 0.000 1.106 66 D HN 0.076 nan 8.370 nan 0.000 0.493 67 P HA -0.123 nan 4.420 nan 0.000 0.218 67 P C 0.651 177.802 177.300 -0.248 0.000 1.148 67 P CA 1.129 63.969 63.100 -0.432 0.000 0.822 67 P CB 0.110 31.585 31.700 -0.375 0.000 0.784 68 D N -1.168 119.106 120.400 -0.211 0.000 2.097 68 D HA -0.107 4.534 4.640 0.001 0.000 0.195 68 D C 1.773 177.996 176.300 -0.129 0.000 0.989 68 D CA 1.472 55.394 54.000 -0.130 0.000 0.827 68 D CB -0.647 40.094 40.800 -0.099 0.000 0.966 68 D HN 0.139 nan 8.370 nan 0.000 0.456 69 T N 1.453 115.910 114.554 -0.161 0.000 2.759 69 T HA -0.182 4.169 4.350 0.001 0.000 0.269 69 T C 2.028 176.662 174.700 -0.111 0.000 1.042 69 T CA 1.160 63.162 62.100 -0.163 0.000 1.140 69 T CB -0.145 68.644 68.868 -0.132 0.000 0.864 69 T HN 0.243 nan 8.240 nan 0.000 0.455 70 Q N 0.399 120.115 119.800 -0.140 0.000 2.079 70 Q HA 0.025 4.365 4.340 0.001 0.000 0.200 70 Q C 2.759 178.876 176.000 0.196 0.000 0.974 70 Q CA 1.279 57.071 55.803 -0.019 0.000 0.840 70 Q CB -0.307 28.249 28.738 -0.304 0.000 0.898 70 Q HN 0.553 nan 8.270 nan 0.000 0.430 71 A N 0.496 123.341 122.820 0.042 0.000 1.883 71 A HA -0.177 4.144 4.320 0.001 0.000 0.217 71 A C 2.352 179.975 177.584 0.065 0.000 1.186 71 A CA 1.568 53.632 52.037 0.045 0.000 0.624 71 A CB -0.856 18.133 19.000 -0.019 0.000 0.822 71 A HN 0.216 nan 8.150 nan 0.000 0.444 72 V N -1.508 118.389 119.914 -0.028 0.000 2.255 72 V HA -0.324 3.796 4.120 0.001 0.000 0.247 72 V C 2.359 178.331 176.094 -0.204 0.000 1.051 72 V CA 2.161 64.374 62.300 -0.146 0.000 1.018 72 V CB -1.145 30.517 31.823 -0.268 0.000 0.641 72 V HN 0.693 nan 8.190 nan 0.000 0.445 73 Y N -0.663 119.642 120.300 0.008 0.000 2.224 73 Y HA -0.262 4.288 4.550 0.000 0.000 0.289 73 Y C 2.762 178.663 175.900 0.001 0.000 1.146 73 Y CA 1.826 59.949 58.100 0.038 0.000 1.182 73 Y CB -0.371 38.281 38.460 0.321 0.000 0.983 73 Y HN 0.359 nan 8.280 nan 0.000 0.524 74 H N 0.882 120.036 119.070 0.140 0.000 2.289 74 H HA -0.189 4.367 4.556 0.001 0.000 0.296 74 H C 1.296 176.665 175.328 0.068 0.000 1.091 74 H CA 2.214 58.283 56.048 0.035 0.000 1.274 74 H CB -0.190 29.584 29.762 0.021 0.000 1.364 74 H HN 0.328 nan 8.280 nan 0.000 0.490 75 D N 0.551 121.098 120.400 0.244 0.000 2.097 75 D HA -0.170 4.470 4.640 0.001 0.000 0.195 75 D C 2.549 178.918 176.300 0.116 0.000 0.989 75 D CA 1.070 55.219 54.000 0.247 0.000 0.827 75 D CB -0.522 40.434 40.800 0.259 0.000 0.966 75 D HN 0.409 nan 8.370 nan 0.000 0.456 76 M N -0.098 119.396 119.600 -0.177 0.000 2.080 76 M HA -0.194 4.286 4.480 0.001 0.000 0.260 76 M C 1.649 177.884 176.300 -0.109 0.000 1.068 76 M CA 1.197 56.319 55.300 -0.297 0.000 1.109 76 M CB 0.040 32.279 32.600 -0.601 0.000 1.342 76 M HN -0.023 nan 8.290 nan 0.000 0.405 77 L N -0.434 120.741 121.223 -0.079 0.000 2.046 77 L HA -0.233 4.107 4.340 0.001 0.000 0.208 77 L C 2.181 179.025 176.870 -0.043 0.000 1.077 77 L CA 1.801 56.589 54.840 -0.086 0.000 0.747 77 L CB -1.473 40.514 42.059 -0.121 0.000 0.896 77 L HN 0.592 nan 8.230 nan 0.000 0.432 78 W N 0.611 121.786 121.300 -0.208 0.000 2.363 78 W HA -0.227 4.433 4.660 0.000 0.000 0.296 78 W C 2.291 178.784 176.519 -0.043 0.000 1.212 78 W CA 1.887 59.142 57.345 -0.150 0.000 1.260 78 W CB 0.210 29.586 29.460 -0.140 0.000 1.131 78 W HN 0.372 nan 8.180 nan 0.000 0.530 79 E N 0.152 120.352 120.200 0.000 0.000 2.042 79 E HA -0.173 4.177 4.350 0.001 0.000 0.189 79 E C 2.487 179.050 176.600 -0.061 0.000 0.974 79 E CA 0.668 57.053 56.400 -0.025 0.000 0.806 79 E CB -0.543 29.250 29.700 0.156 0.000 0.769 79 E HN 0.166 nan 8.360 nan 0.000 0.451 80 L N 0.590 121.805 121.223 -0.013 0.000 2.072 80 L HA 0.005 4.345 4.340 0.001 0.000 0.205 80 L C 0.381 177.215 176.870 -0.060 0.000 1.079 80 L CA 0.951 55.795 54.840 0.007 0.000 0.752 80 L CB -0.061 42.022 42.059 0.041 0.000 0.906 80 L HN 0.224 nan 8.230 nan 0.000 0.436 81 R N -0.440 119.991 120.500 -0.115 0.000 3.152 81 R HA -0.114 4.226 4.340 0.001 0.000 0.252 81 R C -2.314 173.934 176.300 -0.087 0.000 0.930 81 R CA -0.130 55.889 56.100 -0.135 0.000 0.642 81 R CB -1.816 28.376 30.300 -0.180 0.000 1.205 81 R HN 0.316 nan 8.270 nan 0.000 0.452 82 P HA 0.017 nan 4.420 nan 0.000 0.271 82 P C -0.100 177.152 177.300 -0.079 0.000 1.218 82 P CA 0.031 63.084 63.100 -0.077 0.000 0.780 82 P CB 0.740 32.370 31.700 -0.117 0.000 0.901 83 R N -0.108 120.357 120.500 -0.059 0.000 2.308 83 R HA 0.200 4.541 4.340 0.001 0.000 0.202 83 R C 0.158 176.422 176.300 -0.061 0.000 0.898 83 R CA 0.598 56.670 56.100 -0.046 0.000 1.046 83 R CB 0.527 30.821 30.300 -0.009 0.000 1.026 83 R HN 0.489 nan 8.270 nan 0.000 0.512 84 T N 0.238 114.736 114.554 -0.093 0.000 2.912 84 T HA 0.534 4.884 4.350 0.001 0.000 0.299 84 T C -0.894 173.707 174.700 -0.165 0.000 1.052 84 T CA -0.465 61.571 62.100 -0.107 0.000 0.996 84 T CB 2.218 71.034 68.868 -0.088 0.000 1.070 84 T HN -0.065 nan 8.240 nan 0.000 0.465 85 I N 2.375 122.819 120.570 -0.210 0.000 2.499 85 I HA 0.537 4.708 4.170 0.001 0.000 0.288 85 I C -0.875 175.061 176.117 -0.302 0.000 1.048 85 I CA -1.031 60.061 61.300 -0.346 0.000 1.062 85 I CB 2.108 39.740 38.000 -0.614 0.000 1.238 85 I HN 0.249 nan 8.210 nan 0.000 0.426 86 V N 5.440 125.157 119.914 -0.328 0.000 2.555 86 V HA 0.452 4.572 4.120 0.001 0.000 0.302 86 V C -0.298 175.495 176.094 -0.503 0.000 1.038 86 V CA -0.597 61.491 62.300 -0.354 0.000 0.887 86 V CB 2.172 33.789 31.823 -0.343 0.000 0.991 86 V HN 0.604 nan 8.190 nan 0.000 0.434 87 E N 3.974 123.954 120.200 -0.366 0.000 2.235 87 E HA 0.379 4.729 4.350 0.001 0.000 0.252 87 E C -1.031 175.428 176.600 -0.234 0.000 0.886 87 E CA -0.510 55.712 56.400 -0.297 0.000 0.767 87 E CB 2.209 31.835 29.700 -0.124 0.000 1.205 87 E HN 0.547 nan 8.360 nan 0.000 0.421 88 L N 2.409 123.467 121.223 -0.274 0.000 2.485 88 L HA 0.257 4.597 4.340 0.001 0.000 0.279 88 L C 0.604 177.440 176.870 -0.057 0.000 1.124 88 L CA 0.486 55.275 54.840 -0.086 0.000 0.888 88 L CB 0.264 42.333 42.059 0.017 0.000 1.217 88 L HN 0.751 nan 8.230 nan 0.000 0.464 89 G N 2.836 111.630 108.800 -0.010 0.000 3.373 89 G HA2 -0.080 3.880 3.960 0.001 0.000 0.685 89 G HA3 -0.080 3.880 3.960 0.001 0.000 0.685 89 G C -0.300 174.630 174.900 0.050 0.000 1.166 89 G CA -0.491 44.622 45.100 0.022 0.000 1.063 89 G HN 0.364 nan 8.290 nan 0.000 0.481 90 V N 3.349 123.319 119.914 0.093 0.000 2.854 90 V HA 0.302 4.423 4.120 0.001 0.000 0.236 90 V C 1.489 177.696 176.094 0.188 0.000 1.157 90 V CA 2.176 64.536 62.300 0.100 0.000 1.187 90 V CB -0.782 31.077 31.823 0.059 0.000 0.949 90 V HN 1.762 nan 8.190 nan 0.000 0.488 91 Y N 2.106 122.429 120.300 0.039 0.000 2.837 91 Y HA -0.512 4.038 4.550 0.000 0.000 0.470 91 Y C 1.503 177.434 175.900 0.052 0.000 1.162 91 Y CA 2.600 60.733 58.100 0.055 0.000 2.664 91 Y CB -1.633 36.867 38.460 0.067 0.000 1.182 91 Y HN 0.555 nan 8.280 nan 0.000 0.621 92 N N 1.580 120.108 118.700 -0.287 0.000 2.299 92 N HA 0.390 5.130 4.740 0.001 0.000 0.187 92 N C 1.367 176.828 175.510 -0.082 0.000 1.099 92 N CA 0.952 53.807 53.050 -0.325 0.000 0.867 92 N CB 0.890 39.148 38.487 -0.382 0.000 0.974 92 N HN 1.379 nan 8.380 nan 0.000 0.477 93 G N -0.666 108.138 108.800 0.007 0.000 2.199 93 G HA2 -0.323 3.637 3.960 0.001 0.000 0.254 93 G HA3 -0.323 3.637 3.960 0.001 0.000 0.254 93 G C 1.109 176.049 174.900 0.066 0.000 0.982 93 G CA 0.210 45.332 45.100 0.037 0.000 0.632 93 G HN 0.588 nan 8.290 nan 0.000 0.529 94 G N 1.079 109.918 108.800 0.064 0.000 2.556 94 G HA2 -0.121 3.839 3.960 0.001 0.000 0.220 94 G HA3 -0.121 3.839 3.960 0.001 0.000 0.220 94 G C 2.173 177.118 174.900 0.075 0.000 1.156 94 G CA 2.833 47.983 45.100 0.083 0.000 0.766 94 G HN 1.782 nan 8.290 nan 0.000 0.583 95 S N -0.275 115.444 115.700 0.032 0.000 2.414 95 S HA 0.051 4.521 4.470 0.001 0.000 0.227 95 S C 2.329 176.996 174.600 0.112 0.000 1.022 95 S CA 0.955 59.139 58.200 -0.027 0.000 0.958 95 S CB -0.177 62.989 63.200 -0.057 0.000 0.797 95 S HN 0.063 nan 8.310 nan 0.000 0.493 96 L N 2.392 123.709 121.223 0.155 0.000 1.971 96 L HA 0.032 4.372 4.340 0.001 0.000 0.215 96 L C 3.113 180.071 176.870 0.147 0.000 1.072 96 L CA 2.042 56.982 54.840 0.166 0.000 0.758 96 L CB -1.633 40.480 42.059 0.091 0.000 0.889 96 L HN 0.481 nan 8.230 nan 0.000 0.433 97 A N -2.163 120.742 122.820 0.142 0.000 1.930 97 A HA -0.268 4.053 4.320 0.001 0.000 0.217 97 A C 2.158 179.850 177.584 0.181 0.000 1.175 97 A CA 1.398 53.540 52.037 0.175 0.000 0.627 97 A CB -1.245 17.893 19.000 0.229 0.000 0.815 97 A HN 0.606 nan 8.150 nan 0.000 0.443 98 W N -0.078 121.111 121.300 -0.186 0.000 2.335 98 W HA -0.223 4.437 4.660 0.000 0.000 0.311 98 W C 1.835 178.071 176.519 -0.471 0.000 1.213 98 W CA 2.013 58.943 57.345 -0.691 0.000 1.274 98 W CB -0.661 28.235 29.460 -0.939 0.000 1.148 98 W HN 0.323 nan 8.180 nan 0.000 0.498 99 F N 0.163 119.948 119.950 -0.276 0.000 2.134 99 F HA -0.226 4.301 4.527 0.000 0.000 0.299 99 F C 2.833 178.430 175.800 -0.338 0.000 1.097 99 F CA 1.708 59.445 58.000 -0.438 0.000 1.264 99 F CB -0.624 38.217 39.000 -0.264 0.000 1.001 99 F HN -0.233 nan 8.300 nan 0.000 0.479 100 R N 0.851 121.352 120.500 0.003 0.000 2.092 100 R HA -0.152 4.188 4.340 0.001 0.000 0.231 100 R C 1.480 177.757 176.300 -0.039 0.000 1.119 100 R CA 1.811 57.904 56.100 -0.011 0.000 0.970 100 R CB -0.745 29.572 30.300 0.028 0.000 0.864 100 R HN 0.206 nan 8.270 nan 0.000 0.440 101 D N 0.468 120.842 120.400 -0.042 0.000 2.149 101 D HA -0.124 4.517 4.640 0.001 0.000 0.201 101 D C 1.859 178.114 176.300 -0.075 0.000 0.972 101 D CA 0.643 54.666 54.000 0.037 0.000 0.835 101 D CB -0.058 40.928 40.800 0.309 0.000 0.966 101 D HN 0.131 nan 8.370 nan 0.000 0.476 102 L N 0.709 121.741 121.223 -0.319 0.000 2.044 102 L HA -0.106 4.234 4.340 0.001 0.000 0.205 102 L C 2.467 179.215 176.870 -0.203 0.000 1.075 102 L CA 1.644 56.260 54.840 -0.374 0.000 0.747 102 L CB -0.888 40.691 42.059 -0.799 0.000 0.903 102 L HN 0.093 nan 8.230 nan 0.000 0.435 103 T N -3.017 111.429 114.554 -0.180 0.000 2.788 103 T HA -0.261 4.089 4.350 0.001 0.000 0.268 103 T C 1.949 176.620 174.700 -0.049 0.000 1.044 103 T CA 1.563 63.602 62.100 -0.102 0.000 1.139 103 T CB -0.418 68.392 68.868 -0.098 0.000 0.867 103 T HN 0.309 nan 8.240 nan 0.000 0.454 104 K N 0.290 120.667 120.400 -0.038 0.000 2.103 104 K HA 0.012 4.333 4.320 0.001 0.000 0.204 104 K C 2.204 178.813 176.600 0.015 0.000 1.052 104 K CA 0.716 57.000 56.287 -0.005 0.000 0.945 104 K CB -0.165 32.339 32.500 0.007 0.000 0.722 104 K HN 0.213 nan 8.250 nan 0.000 0.443 105 I N 1.464 122.043 120.570 0.016 0.000 2.252 105 I HA -0.218 3.952 4.170 0.001 0.000 0.245 105 I C 2.047 178.202 176.117 0.062 0.000 1.102 105 I CA 1.463 62.787 61.300 0.040 0.000 1.385 105 I CB -0.495 37.532 38.000 0.046 0.000 1.064 105 I HN 0.342 nan 8.210 nan 0.000 0.414 106 M N -0.473 119.169 119.600 0.069 0.000 2.630 106 M HA 0.031 4.511 4.480 0.001 0.000 0.254 106 M C 1.454 177.830 176.300 0.126 0.000 1.092 106 M CA 0.940 56.343 55.300 0.172 0.000 1.087 106 M CB -0.194 32.526 32.600 0.201 0.000 1.453 106 M HN 0.429 nan 8.290 nan 0.000 0.509 107 G N 1.451 110.286 108.800 0.058 0.000 2.159 107 G HA2 -0.247 3.713 3.960 0.001 0.000 0.256 107 G HA3 -0.247 3.713 3.960 0.001 0.000 0.256 107 G C 0.119 175.020 174.900 0.002 0.000 0.977 107 G CA -0.305 44.815 45.100 0.033 0.000 0.652 107 G HN 0.452 nan 8.290 nan 0.000 0.531 108 I N 1.187 121.749 120.570 -0.013 0.000 2.529 108 I HA 0.249 4.419 4.170 0.001 0.000 0.284 108 I C 0.373 176.470 176.117 -0.034 0.000 1.082 108 I CA -0.360 60.916 61.300 -0.040 0.000 1.406 108 I CB 0.965 38.927 38.000 -0.062 0.000 1.405 108 I HN 0.083 nan 8.210 nan 0.000 0.548 109 D N 6.375 126.756 120.400 -0.032 0.000 2.453 109 D HA 0.143 4.783 4.640 0.001 0.000 0.223 109 D C -1.184 175.097 176.300 -0.032 0.000 1.183 109 D CA -0.080 53.905 54.000 -0.025 0.000 0.933 109 D CB 0.399 41.189 40.800 -0.016 0.000 1.038 109 D HN 0.418 nan 8.370 nan 0.000 0.513 110 C N 5.289 124.566 119.300 -0.039 0.000 2.346 110 C HA 0.375 4.835 4.460 0.001 0.000 0.326 110 C C -0.558 174.405 174.990 -0.046 0.000 1.224 110 C CA -0.755 58.231 59.018 -0.054 0.000 1.408 110 C CB 0.776 28.468 27.740 -0.081 0.000 2.089 110 C HN 0.491 nan 8.230 nan 0.000 0.456 111 Q N 3.765 123.540 119.800 -0.041 0.000 2.296 111 Q HA 0.301 4.642 4.340 0.001 0.000 0.262 111 Q C -0.343 175.620 176.000 -0.062 0.000 0.981 111 Q CA 0.098 55.880 55.803 -0.036 0.000 0.905 111 Q CB 1.495 30.224 28.738 -0.015 0.000 1.186 111 Q HN 0.653 nan 8.270 nan 0.000 0.399 112 V N 5.346 125.226 119.914 -0.056 0.000 2.383 112 V HA 0.392 4.512 4.120 0.001 0.000 0.275 112 V C 0.331 176.391 176.094 -0.056 0.000 1.036 112 V CA -0.606 61.649 62.300 -0.075 0.000 0.889 112 V CB 1.060 32.862 31.823 -0.035 0.000 0.985 112 V HN 0.668 nan 8.190 nan 0.000 0.459 113 I N 3.555 124.087 120.570 -0.063 0.000 2.441 113 I HA 0.926 5.097 4.170 0.001 0.000 0.295 113 I C 0.228 176.317 176.117 -0.047 0.000 0.994 113 I CA -0.217 61.064 61.300 -0.033 0.000 1.144 113 I CB 1.803 39.838 38.000 0.058 0.000 1.314 113 I HN 0.658 nan 8.210 nan 0.000 0.445 114 G N 7.595 116.372 108.800 -0.039 0.000 2.530 114 G HA2 0.679 4.640 3.960 0.001 0.000 0.316 114 G HA3 0.679 4.640 3.960 0.001 0.000 0.316 114 G C -1.199 173.700 174.900 -0.002 0.000 1.298 114 G CA -0.637 44.444 45.100 -0.032 0.000 0.948 114 G HN 0.626 nan 8.290 nan 0.000 0.486 115 I N 1.882 122.452 120.570 -0.001 0.000 2.433 115 I HA 0.488 4.658 4.170 0.001 0.000 0.292 115 I C -0.998 175.125 176.117 0.011 0.000 1.001 115 I CA -0.623 60.688 61.300 0.018 0.000 1.119 115 I CB 2.370 40.371 38.000 0.002 0.000 1.289 115 I HN 0.309 nan 8.210 nan 0.000 0.438 116 D N 3.686 124.094 120.400 0.014 0.000 2.654 116 D HA 0.202 4.842 4.640 0.001 0.000 0.231 116 D C 0.189 176.500 176.300 0.019 0.000 1.239 116 D CA -0.585 53.431 54.000 0.027 0.000 0.790 116 D CB 2.052 42.880 40.800 0.047 0.000 1.480 116 D HN 0.631 nan 8.370 nan 0.000 0.442 117 R N 0.804 121.321 120.500 0.028 0.000 2.236 117 R HA 0.094 4.434 4.340 0.001 0.000 0.208 117 R C -0.140 176.179 176.300 0.030 0.000 1.036 117 R CA 0.507 56.621 56.100 0.022 0.000 1.001 117 R CB 0.175 30.491 30.300 0.027 0.000 0.896 117 R HN 0.112 nan 8.270 nan 0.000 0.464 118 D N 0.105 120.532 120.400 0.044 0.000 2.602 118 D HA 0.171 4.812 4.640 0.001 0.000 0.245 118 D C -0.056 176.274 176.300 0.050 0.000 1.325 118 D CA -0.598 53.429 54.000 0.046 0.000 0.952 118 D CB 1.449 42.284 40.800 0.058 0.000 1.317 118 D HN 0.093 nan 8.370 nan 0.000 0.577 119 L N 2.584 123.825 121.223 0.031 0.000 2.628 119 L HA 0.129 4.469 4.340 0.001 0.000 0.229 119 L C 1.999 178.875 176.870 0.010 0.000 1.137 119 L CA 0.147 54.999 54.840 0.019 0.000 0.909 119 L CB -0.022 42.040 42.059 0.006 0.000 1.137 119 L HN 0.393 nan 8.230 nan 0.000 0.470 120 S N -0.297 115.414 115.700 0.018 0.000 2.474 120 S HA -0.123 4.347 4.470 0.001 0.000 0.235 120 S C 1.926 176.526 174.600 -0.001 0.000 0.997 120 S CA 0.512 58.719 58.200 0.011 0.000 0.949 120 S CB -0.083 63.130 63.200 0.022 0.000 0.766 120 S HN 0.352 nan 8.310 nan 0.000 0.517 121 R N 0.075 120.568 120.500 -0.010 0.000 2.276 121 R HA 0.315 4.655 4.340 0.001 0.000 0.196 121 R C 0.795 177.020 176.300 -0.124 0.000 0.961 121 R CA 0.061 56.118 56.100 -0.071 0.000 1.024 121 R CB -0.782 29.457 30.300 -0.100 0.000 0.940 121 R HN 0.472 nan 8.270 nan 0.000 0.480 122 C N 1.515 120.770 119.300 -0.075 0.000 2.596 122 C HA 0.009 4.470 4.460 0.001 0.000 0.414 122 C C 1.060 176.012 174.990 -0.063 0.000 1.396 122 C CA 0.108 59.084 59.018 -0.069 0.000 1.698 122 C CB 0.121 27.841 27.740 -0.033 0.000 2.572 122 C HN 0.504 nan 8.230 nan 0.000 0.604 123 Q N 3.860 123.622 119.800 -0.064 0.000 2.189 123 Q HA 0.286 4.627 4.340 0.001 0.000 0.223 123 Q C -0.101 175.883 176.000 -0.027 0.000 0.828 123 Q CA 0.188 55.960 55.803 -0.050 0.000 0.967 123 Q CB 0.299 28.998 28.738 -0.065 0.000 1.139 123 Q HN 0.781 nan 8.270 nan 0.000 0.497 124 I N 3.705 124.266 120.570 -0.016 0.000 2.452 124 I HA 0.102 4.272 4.170 0.001 0.000 0.287 124 I C -1.967 174.146 176.117 -0.007 0.000 1.079 124 I CA -1.669 59.631 61.300 -0.001 0.000 1.387 124 I CB 0.423 38.431 38.000 0.014 0.000 1.404 124 I HN -0.185 nan 8.210 nan 0.000 0.522 125 P HA 0.035 nan 4.420 nan 0.000 0.268 125 P C 0.422 177.719 177.300 -0.006 0.000 1.205 125 P CA -0.171 62.923 63.100 -0.009 0.000 0.771 125 P CB 0.899 32.592 31.700 -0.011 0.000 0.858 126 A N 2.570 125.386 122.820 -0.008 0.000 2.019 126 A HA -0.172 4.148 4.320 0.001 0.000 0.219 126 A C 2.128 179.709 177.584 -0.006 0.000 1.164 126 A CA 1.931 53.963 52.037 -0.008 0.000 0.644 126 A CB -1.474 17.520 19.000 -0.010 0.000 0.805 126 A HN 0.622 nan 8.150 nan 0.000 0.449 127 S N 0.161 115.858 115.700 -0.006 0.000 2.419 127 S HA -0.132 4.339 4.470 0.001 0.000 0.233 127 S C 0.582 175.182 174.600 -0.001 0.000 1.016 127 S CA 1.315 59.512 58.200 -0.005 0.000 0.974 127 S CB -0.308 62.888 63.200 -0.007 0.000 0.786 127 S HN 0.543 nan 8.310 nan 0.000 0.492 128 D N 0.421 120.822 120.400 0.002 0.000 2.525 128 D HA 0.267 4.907 4.640 0.001 0.000 0.229 128 D C 0.594 176.904 176.300 0.017 0.000 1.202 128 D CA -0.057 53.950 54.000 0.012 0.000 0.828 128 D CB 0.337 41.145 40.800 0.014 0.000 1.008 128 D HN 0.351 nan 8.370 nan 0.000 0.493 129 M N 0.246 119.851 119.600 0.007 0.000 2.428 129 M HA 0.069 4.549 4.480 0.001 0.000 0.239 129 M C 0.616 176.917 176.300 0.001 0.000 1.121 129 M CA 0.002 55.305 55.300 0.004 0.000 1.019 129 M CB -0.389 32.206 32.600 -0.007 0.000 1.485 129 M HN 0.066 nan 8.290 nan 0.000 0.484 130 E N 2.197 122.400 120.200 0.005 0.000 2.829 130 E HA -0.188 4.162 4.350 0.001 0.000 0.264 130 E C 0.093 176.694 176.600 0.002 0.000 0.922 130 E CA 0.366 56.768 56.400 0.003 0.000 0.960 130 E CB 0.239 29.943 29.700 0.007 0.000 0.918 130 E HN 0.300 nan 8.360 nan 0.000 0.497 131 N N 2.349 121.046 118.700 -0.005 0.000 2.696 131 N HA -0.217 4.523 4.740 0.001 0.000 0.249 131 N C -0.966 174.536 175.510 -0.014 0.000 1.090 131 N CA 1.292 54.336 53.050 -0.009 0.000 0.716 131 N CB -0.967 37.515 38.487 -0.008 0.000 1.020 131 N HN 0.424 nan 8.380 nan 0.000 0.548 132 I N 0.303 120.862 120.570 -0.018 0.000 2.418 132 I HA 0.203 4.373 4.170 0.001 0.000 0.287 132 I C 0.045 176.127 176.117 -0.059 0.000 1.008 132 I CA -0.426 60.858 61.300 -0.028 0.000 1.104 132 I CB 2.107 40.101 38.000 -0.011 0.000 1.264 132 I HN -0.231 nan 8.210 nan 0.000 0.438 133 T N 6.827 121.327 114.554 -0.089 0.000 2.791 133 T HA 0.443 4.793 4.350 0.001 0.000 0.288 133 T C -0.328 174.213 174.700 -0.265 0.000 0.999 133 T CA -0.481 61.510 62.100 -0.183 0.000 0.952 133 T CB 1.045 69.805 68.868 -0.180 0.000 0.938 133 T HN 0.094 nan 8.240 nan 0.000 0.444 134 L N 4.940 126.003 121.223 -0.267 0.000 2.292 134 L HA 0.411 4.752 4.340 0.001 0.000 0.284 134 L C 0.311 176.963 176.870 -0.363 0.000 1.065 134 L CA -0.248 54.457 54.840 -0.224 0.000 0.806 134 L CB 0.224 42.217 42.059 -0.110 0.000 1.175 134 L HN 0.606 nan 8.230 nan 0.000 0.431 135 H N 2.675 121.729 119.070 -0.028 0.000 2.572 135 H HA 0.317 4.874 4.556 0.001 0.000 0.359 135 H C -0.738 174.563 175.328 -0.046 0.000 1.134 135 H CA -0.564 55.462 56.048 -0.037 0.000 1.187 135 H CB 2.220 31.953 29.762 -0.047 0.000 1.597 135 H HN 0.518 nan 8.280 nan 0.000 0.524 136 Q N 1.859 121.712 119.800 0.087 0.000 2.314 136 Q HA 0.541 4.881 4.340 0.001 0.000 0.259 136 Q C -0.724 175.272 176.000 -0.007 0.000 0.951 136 Q CA -0.774 55.046 55.803 0.029 0.000 0.909 136 Q CB 0.992 29.742 28.738 0.021 0.000 1.236 136 Q HN 0.936 nan 8.270 nan 0.000 0.444 137 G N 2.355 111.125 108.800 -0.050 0.000 2.576 137 G HA2 0.162 4.122 3.960 0.001 0.000 0.290 137 G HA3 0.162 4.122 3.960 0.001 0.000 0.290 137 G C -1.918 172.923 174.900 -0.099 0.000 1.442 137 G CA -0.620 44.419 45.100 -0.101 0.000 0.792 137 G HN 0.575 nan 8.290 nan 0.000 0.491 138 D N -0.259 120.086 120.400 -0.092 0.000 2.232 138 D HA 0.251 4.892 4.640 0.001 0.000 0.242 138 D C 1.389 177.673 176.300 -0.027 0.000 1.093 138 D CA -0.461 53.519 54.000 -0.033 0.000 0.845 138 D CB 1.806 42.604 40.800 -0.003 0.000 1.124 138 D HN 0.252 nan 8.370 nan 0.000 0.467 139 C N 1.907 121.253 119.300 0.077 0.000 2.403 139 C HA -0.149 4.311 4.460 0.001 0.000 0.277 139 C C 2.671 177.816 174.990 0.259 0.000 1.248 139 C CA 0.791 59.968 59.018 0.265 0.000 1.762 139 C CB -0.842 27.073 27.740 0.292 0.000 2.014 139 C HN 0.631 nan 8.230 nan 0.000 0.486 140 S N -0.515 115.272 115.700 0.144 0.000 2.402 140 S HA -0.096 4.375 4.470 0.001 0.000 0.229 140 S C 0.582 175.230 174.600 0.080 0.000 1.021 140 S CA 0.726 58.995 58.200 0.114 0.000 0.974 140 S CB -0.298 62.952 63.200 0.084 0.000 0.800 140 S HN 0.657 nan 8.310 nan 0.000 0.484 141 D N 0.897 121.319 120.400 0.037 0.000 2.348 141 D HA 0.168 4.808 4.640 0.001 0.000 0.253 141 D C 0.756 177.055 176.300 -0.002 0.000 1.161 141 D CA -0.002 53.992 54.000 -0.011 0.000 0.876 141 D CB 0.734 41.495 40.800 -0.064 0.000 1.160 141 D HN 0.083 nan 8.370 nan 0.000 0.459 142 L N 2.715 123.938 121.223 0.001 0.000 2.313 142 L HA -0.102 4.238 4.340 0.001 0.000 0.214 142 L C 2.365 179.154 176.870 -0.135 0.000 1.119 142 L CA 0.966 55.816 54.840 0.017 0.000 0.809 142 L CB -0.203 41.841 42.059 -0.025 0.000 0.933 142 L HN 0.545 nan 8.230 nan 0.000 0.449 143 T N -5.042 109.390 114.554 -0.204 0.000 2.929 143 T HA -0.165 4.185 4.350 0.001 0.000 0.271 143 T C 1.718 176.158 174.700 -0.434 0.000 1.085 143 T CA 1.454 63.349 62.100 -0.342 0.000 1.125 143 T CB -0.539 68.089 68.868 -0.401 0.000 0.874 143 T HN 0.153 nan 8.240 nan 0.000 0.494 144 T N 1.413 115.702 114.554 -0.441 0.000 2.778 144 T HA -0.024 4.326 4.350 0.001 0.000 0.269 144 T C 1.085 175.330 174.700 -0.757 0.000 1.050 144 T CA 1.484 63.224 62.100 -0.600 0.000 1.137 144 T CB -0.488 67.890 68.868 -0.816 0.000 0.860 144 T HN 0.613 nan 8.240 nan 0.000 0.468 145 F N 0.688 120.366 119.950 -0.454 0.000 2.505 145 F HA 0.255 4.782 4.527 0.000 0.000 0.289 145 F C 2.339 177.819 175.800 -0.533 0.000 1.101 145 F CA 0.081 57.629 58.000 -0.753 0.000 1.446 145 F CB -0.117 37.911 39.000 -1.620 0.000 1.123 145 F HN 0.120 nan 8.300 nan 0.000 0.564 146 E N -0.582 119.480 120.200 -0.231 0.000 2.274 146 E HA -0.152 4.198 4.350 0.001 0.000 0.194 146 E C 1.325 177.987 176.600 0.104 0.000 0.996 146 E CA 0.796 57.217 56.400 0.036 0.000 0.840 146 E CB -0.312 29.367 29.700 -0.034 0.000 0.772 146 E HN 0.610 nan 8.360 nan 0.000 0.491 147 H N -0.004 119.022 119.070 -0.074 0.000 2.547 147 H HA 0.077 4.633 4.556 0.001 0.000 0.272 147 H C 0.362 175.634 175.328 -0.094 0.000 0.989 147 H CA -0.519 55.477 56.048 -0.086 0.000 1.214 147 H CB 0.228 29.897 29.762 -0.154 0.000 1.389 147 H HN -0.005 nan 8.280 nan 0.000 0.577 148 L N 1.843 123.102 121.223 0.059 0.000 2.456 148 L HA 0.089 4.429 4.340 0.001 0.000 0.272 148 L C 0.546 177.490 176.870 0.123 0.000 1.189 148 L CA -0.111 54.750 54.840 0.036 0.000 0.846 148 L CB 0.687 42.840 42.059 0.156 0.000 1.111 148 L HN 0.104 nan 8.230 nan 0.000 0.475 149 R N 1.276 121.835 120.500 0.099 0.000 2.580 149 R HA 0.190 4.530 4.340 0.001 0.000 0.267 149 R C -0.195 176.191 176.300 0.142 0.000 1.125 149 R CA -0.577 55.590 56.100 0.112 0.000 1.188 149 R CB 0.356 30.711 30.300 0.093 0.000 1.155 149 R HN 0.424 nan 8.270 nan 0.000 0.586 150 E N 1.279 121.554 120.200 0.126 0.000 2.413 150 E HA -0.003 4.348 4.350 0.001 0.000 0.263 150 E C -0.243 176.441 176.600 0.139 0.000 1.015 150 E CA 0.652 57.135 56.400 0.137 0.000 0.916 150 E CB 0.601 30.366 29.700 0.108 0.000 0.947 150 E HN 0.343 nan 8.360 nan 0.000 0.440 151 M N 1.187 120.889 119.600 0.170 0.000 2.456 151 M HA 0.455 4.935 4.480 0.001 0.000 0.324 151 M C -0.221 176.191 176.300 0.187 0.000 1.124 151 M CA -0.797 54.583 55.300 0.134 0.000 0.959 151 M CB 2.167 34.827 32.600 0.099 0.000 1.692 151 M HN 0.472 nan 8.290 nan 0.000 0.444 152 A N 1.973 124.869 122.820 0.126 0.000 2.302 152 A HA 0.617 4.937 4.320 0.001 0.000 0.285 152 A C -0.839 176.824 177.584 0.130 0.000 1.105 152 A CA -0.388 51.760 52.037 0.186 0.000 0.816 152 A CB 0.449 19.505 19.000 0.093 0.000 1.067 152 A HN 0.898 nan 8.150 nan 0.000 0.489 153 H N 0.293 119.375 119.070 0.020 0.000 2.670 153 H HA 0.397 4.953 4.556 0.000 0.000 0.361 153 H C -2.281 173.053 175.328 0.009 0.000 1.169 153 H CA -1.685 54.377 56.048 0.022 0.000 1.198 153 H CB 1.454 31.230 29.762 0.023 0.000 1.700 153 H HN 0.485 nan 8.280 nan 0.000 0.542 154 P HA 0.116 nan 4.420 nan 0.000 0.271 154 P C -0.791 176.490 177.300 -0.032 0.000 1.244 154 P CA -0.269 62.890 63.100 0.097 0.000 0.793 154 P CB 0.842 32.593 31.700 0.086 0.000 0.984 155 L N -0.199 120.995 121.223 -0.049 0.000 2.424 155 L HA 0.633 4.973 4.340 0.001 0.000 0.258 155 L C -1.655 175.230 176.870 0.025 0.000 0.995 155 L CA -0.746 54.031 54.840 -0.105 0.000 0.821 155 L CB 1.686 43.570 42.059 -0.292 0.000 1.383 155 L HN 0.177 nan 8.230 nan 0.000 0.410 156 I N 3.413 123.968 120.570 -0.024 0.000 2.439 156 I HA 0.316 4.486 4.170 0.001 0.000 0.285 156 I C -1.418 174.684 176.117 -0.024 0.000 1.021 156 I CA -0.301 61.005 61.300 0.010 0.000 1.091 156 I CB 1.850 39.752 38.000 -0.164 0.000 1.242 156 I HN 0.468 nan 8.210 nan 0.000 0.439 157 F N 7.800 127.702 119.950 -0.080 0.000 2.415 157 F HA 0.623 5.151 4.527 0.000 0.000 0.348 157 F C -0.521 175.076 175.800 -0.338 0.000 1.119 157 F CA -0.417 57.474 58.000 -0.181 0.000 1.069 157 F CB 0.923 39.853 39.000 -0.116 0.000 1.124 157 F HN 0.223 nan 8.300 nan 0.000 0.472 158 I N 5.111 125.386 120.570 -0.491 0.000 2.418 158 I HA 0.182 4.352 4.170 0.001 0.000 0.287 158 I C -1.185 174.728 176.117 -0.340 0.000 1.008 158 I CA -0.812 60.305 61.300 -0.305 0.000 1.104 158 I CB 1.781 39.660 38.000 -0.202 0.000 1.264 158 I HN 0.463 nan 8.210 nan 0.000 0.438 159 D N 5.339 125.602 120.400 -0.228 0.000 2.347 159 D HA 0.186 4.826 4.640 0.001 0.000 0.235 159 D C 0.280 176.444 176.300 -0.226 0.000 1.149 159 D CA 0.097 54.010 54.000 -0.145 0.000 0.850 159 D CB 0.729 41.528 40.800 -0.001 0.000 1.061 159 D HN 0.338 nan 8.370 nan 0.000 0.487 160 N N 2.621 121.158 118.700 -0.272 0.000 2.171 160 N HA 0.137 4.878 4.740 0.001 0.000 0.212 160 N C 0.496 175.704 175.510 -0.503 0.000 1.184 160 N CA 0.095 52.938 53.050 -0.347 0.000 0.888 160 N CB 1.086 39.517 38.487 -0.095 0.000 1.038 160 N HN 0.476 nan 8.380 nan 0.000 0.517 161 A N -0.030 122.546 122.820 -0.405 0.000 2.140 161 A HA 0.081 4.401 4.320 0.001 0.000 0.209 161 A C 0.312 177.904 177.584 0.015 0.000 1.181 161 A CA 0.318 52.283 52.037 -0.119 0.000 0.824 161 A CB -0.314 18.702 19.000 0.028 0.000 0.879 161 A HN 0.413 nan 8.150 nan 0.000 0.480 162 H N -1.639 117.551 119.070 0.200 0.000 3.010 162 H HA -0.215 4.341 4.556 0.000 0.000 0.272 162 H C 0.469 176.035 175.328 0.397 0.000 1.151 162 H CA 0.697 56.930 56.048 0.309 0.000 1.159 162 H CB -2.183 27.685 29.762 0.176 0.000 1.295 162 H HN 0.754 nan 8.280 nan 0.000 0.344 163 A N 0.819 123.857 122.820 0.364 0.000 2.305 163 A HA 0.483 4.803 4.320 0.001 0.000 0.322 163 A C 1.117 178.868 177.584 0.278 0.000 1.187 163 A CA 0.223 52.443 52.037 0.306 0.000 0.825 163 A CB 0.853 19.989 19.000 0.226 0.000 1.164 163 A HN 0.385 nan 8.150 nan 0.000 0.498 164 N N 1.221 120.067 118.700 0.244 0.000 2.721 164 N HA -0.168 4.572 4.740 0.001 0.000 0.249 164 N C 0.844 176.471 175.510 0.195 0.000 1.072 164 N CA 1.530 54.699 53.050 0.198 0.000 0.710 164 N CB -1.319 37.274 38.487 0.177 0.000 0.993 164 N HN 0.676 nan 8.380 nan 0.000 0.547 165 T N -1.251 113.435 114.554 0.220 0.000 2.777 165 T HA -0.057 4.293 4.350 0.001 0.000 0.266 165 T C 1.368 176.067 174.700 -0.001 0.000 1.040 165 T CA 1.562 63.767 62.100 0.175 0.000 1.141 165 T CB -0.319 68.726 68.868 0.295 0.000 0.868 165 T HN 0.404 nan 8.240 nan 0.000 0.444 166 F N 1.822 121.804 119.950 0.052 0.000 2.259 166 F HA 0.017 4.545 4.527 0.000 0.000 0.298 166 F C 2.402 178.202 175.800 -0.001 0.000 1.088 166 F CA 0.479 58.465 58.000 -0.024 0.000 1.358 166 F CB -0.258 38.711 39.000 -0.053 0.000 1.040 166 F HN 0.100 nan 8.300 nan 0.000 0.505 167 N N 0.386 119.189 118.700 0.171 0.000 2.396 167 N HA -0.072 4.669 4.740 0.001 0.000 0.180 167 N C 1.865 177.410 175.510 0.058 0.000 1.028 167 N CA 1.009 54.123 53.050 0.107 0.000 0.893 167 N CB -0.178 38.358 38.487 0.081 0.000 0.967 167 N HN 0.323 nan 8.380 nan 0.000 0.440 168 I N 0.418 120.979 120.570 -0.016 0.000 2.500 168 I HA -0.107 4.063 4.170 0.001 0.000 0.252 168 I C 2.350 178.372 176.117 -0.158 0.000 1.142 168 I CA 0.542 61.749 61.300 -0.154 0.000 1.451 168 I CB -0.044 37.848 38.000 -0.181 0.000 1.093 168 I HN 0.045 nan 8.210 nan 0.000 0.430 169 M N 0.614 120.005 119.600 -0.349 0.000 2.117 169 M HA -0.249 4.232 4.480 0.001 0.000 0.262 169 M C 2.362 178.530 176.300 -0.221 0.000 1.065 169 M CA 1.798 56.618 55.300 -0.800 0.000 1.114 169 M CB -0.100 31.857 32.600 -1.072 0.000 1.361 169 M HN 0.043 nan 8.290 nan 0.000 0.408 170 K N -0.740 119.722 120.400 0.104 0.000 2.057 170 K HA -0.248 4.072 4.320 0.001 0.000 0.207 170 K C 1.788 178.452 176.600 0.106 0.000 1.049 170 K CA 1.790 58.189 56.287 0.187 0.000 0.931 170 K CB -0.417 32.172 32.500 0.149 0.000 0.714 170 K HN 0.482 nan 8.250 nan 0.000 0.440 171 W N 1.000 122.266 121.300 -0.057 0.000 2.355 171 W HA -0.142 4.518 4.660 0.000 0.000 0.309 171 W C 1.935 178.451 176.519 -0.006 0.000 1.206 171 W CA 2.344 59.678 57.345 -0.017 0.000 1.284 171 W CB -0.459 28.914 29.460 -0.146 0.000 1.145 171 W HN 0.182 nan 8.180 nan 0.000 0.502 172 A N -0.201 122.513 122.820 -0.177 0.000 1.898 172 A HA -0.135 4.185 4.320 0.001 0.000 0.216 172 A C 2.037 179.432 177.584 -0.314 0.000 1.181 172 A CA 2.096 53.904 52.037 -0.382 0.000 0.620 172 A CB -1.263 17.604 19.000 -0.222 0.000 0.819 172 A HN 0.172 nan 8.150 nan 0.000 0.442 173 V N 0.735 120.524 119.914 -0.208 0.000 2.282 173 V HA -0.292 3.829 4.120 0.001 0.000 0.249 173 V C 2.099 178.077 176.094 -0.193 0.000 1.057 173 V CA 2.548 64.767 62.300 -0.136 0.000 1.032 173 V CB -0.686 31.123 31.823 -0.024 0.000 0.645 173 V HN 0.510 nan 8.190 nan 0.000 0.447 174 D N -2.165 118.088 120.400 -0.246 0.000 2.249 174 D HA -0.026 4.614 4.640 0.001 0.000 0.205 174 D C 1.812 177.749 176.300 -0.605 0.000 0.962 174 D CA 0.990 54.775 54.000 -0.359 0.000 0.860 174 D CB -0.021 40.600 40.800 -0.298 0.000 0.955 174 D HN 0.564 nan 8.370 nan 0.000 0.505 175 H N -1.487 117.252 119.070 -0.552 0.000 3.233 175 H HA 0.227 4.783 4.556 0.000 0.000 0.263 175 H C 1.047 176.084 175.328 -0.485 0.000 1.168 175 H CA 0.041 55.755 56.048 -0.556 0.000 1.159 175 H CB 1.783 31.064 29.762 -0.802 0.000 1.593 175 H HN 0.034 nan 8.280 nan 0.000 0.580 176 L N -0.176 120.832 121.223 -0.359 0.000 2.658 176 L HA 0.276 4.617 4.340 0.001 0.000 0.222 176 L C -0.383 176.517 176.870 0.050 0.000 1.033 176 L CA 0.422 55.163 54.840 -0.165 0.000 0.949 176 L CB 0.533 42.411 42.059 -0.302 0.000 1.698 176 L HN -0.096 nan 8.230 nan 0.000 0.498 177 L N 1.953 123.167 121.223 -0.014 0.000 2.319 177 L HA 0.264 4.604 4.340 0.001 0.000 0.280 177 L C -0.086 176.830 176.870 0.077 0.000 1.099 177 L CA 0.065 54.956 54.840 0.084 0.000 0.828 177 L CB 0.730 42.809 42.059 0.034 0.000 1.150 177 L HN 0.196 nan 8.230 nan 0.000 0.442 178 E N 2.135 122.437 120.200 0.169 0.000 2.250 178 E HA 0.164 4.515 4.350 0.001 0.000 0.269 178 E C -0.394 176.243 176.600 0.061 0.000 1.018 178 E CA -0.760 55.672 56.400 0.054 0.000 0.873 178 E CB 1.437 31.122 29.700 -0.025 0.000 1.134 178 E HN 0.551 nan 8.360 nan 0.000 0.403 179 E N 0.282 120.490 120.200 0.013 0.000 2.442 179 E HA 0.026 4.376 4.350 0.001 0.000 0.262 179 E C 0.580 177.194 176.600 0.025 0.000 1.004 179 E CA 0.776 57.178 56.400 0.004 0.000 0.928 179 E CB 0.243 29.935 29.700 -0.013 0.000 0.937 179 E HN 0.683 nan 8.360 nan 0.000 0.446 180 G N 3.524 112.322 108.800 -0.003 0.000 2.241 180 G HA2 -0.231 3.729 3.960 0.001 0.000 0.244 180 G HA3 -0.231 3.729 3.960 0.001 0.000 0.244 180 G C -0.224 174.696 174.900 0.033 0.000 0.998 180 G CA 0.185 45.291 45.100 0.011 0.000 0.621 180 G HN 0.679 nan 8.290 nan 0.000 0.519 181 D N -0.019 120.421 120.400 0.066 0.000 2.362 181 D HA 0.548 5.188 4.640 0.001 0.000 0.242 181 D C -0.069 176.280 176.300 0.081 0.000 1.132 181 D CA 0.251 54.340 54.000 0.148 0.000 0.907 181 D CB 0.405 41.295 40.800 0.149 0.000 1.195 181 D HN 0.217 nan 8.370 nan 0.000 0.429 182 Y N 0.288 120.658 120.300 0.116 0.000 2.360 182 Y HA 0.380 4.930 4.550 0.000 0.000 0.337 182 Y C -0.440 175.584 175.900 0.208 0.000 1.039 182 Y CA -0.898 57.293 58.100 0.151 0.000 1.109 182 Y CB 1.213 39.749 38.460 0.126 0.000 1.201 182 Y HN 0.213 nan 8.280 nan 0.000 0.458 183 F N 5.170 125.236 119.950 0.193 0.000 2.403 183 F HA 0.641 5.168 4.527 0.000 0.000 0.355 183 F C -1.120 174.803 175.800 0.205 0.000 1.119 183 F CA -0.759 57.355 58.000 0.190 0.000 1.007 183 F CB 0.359 39.376 39.000 0.027 0.000 1.194 183 F HN 0.308 nan 8.300 nan 0.000 0.443 184 I N 7.512 128.112 120.570 0.049 0.000 2.436 184 I HA 0.360 4.530 4.170 0.001 0.000 0.289 184 I C -0.780 175.393 176.117 0.093 0.000 1.010 184 I CA -0.706 60.695 61.300 0.168 0.000 1.098 184 I CB 1.983 40.102 38.000 0.198 0.000 1.266 184 I HN 0.432 nan 8.210 nan 0.000 0.434 185 I N 6.377 127.067 120.570 0.200 0.000 2.306 185 I HA 0.218 4.389 4.170 0.001 0.000 0.288 185 I C 0.175 176.391 176.117 0.165 0.000 1.036 185 I CA -0.427 60.989 61.300 0.193 0.000 1.221 185 I CB 0.552 38.727 38.000 0.292 0.000 1.385 185 I HN 0.500 nan 8.210 nan 0.000 0.472 186 E N 6.280 126.576 120.200 0.161 0.000 2.373 186 E HA 0.064 4.414 4.350 0.001 0.000 0.267 186 E C -0.076 176.634 176.600 0.183 0.000 1.032 186 E CA -0.155 56.342 56.400 0.162 0.000 0.889 186 E CB 0.766 30.565 29.700 0.164 0.000 0.984 186 E HN 0.627 nan 8.360 nan 0.000 0.425 187 D N 0.727 121.170 120.400 0.072 0.000 3.031 187 D HA -0.251 4.389 4.640 0.001 0.000 0.180 187 D C 1.252 177.514 176.300 -0.064 0.000 1.571 187 D CA 1.664 55.676 54.000 0.019 0.000 2.057 187 D CB -0.557 40.258 40.800 0.026 0.000 1.356 187 D HN 0.422 nan 8.370 nan 0.000 0.442 188 M N 0.393 119.840 119.600 -0.255 0.000 2.506 188 M HA 0.088 4.568 4.480 0.001 0.000 0.260 188 M C 2.271 178.254 176.300 -0.529 0.000 1.104 188 M CA 0.410 55.364 55.300 -0.578 0.000 1.112 188 M CB -0.254 31.546 32.600 -1.333 0.000 1.401 188 M HN 0.206 nan 8.290 nan 0.000 0.473 189 I N 1.030 121.448 120.570 -0.253 0.000 2.163 189 I HA -0.218 3.952 4.170 0.001 0.000 0.243 189 I C -0.494 175.467 176.117 -0.260 0.000 1.085 189 I CA 1.833 63.059 61.300 -0.122 0.000 1.347 189 I CB -2.593 35.471 38.000 0.106 0.000 1.044 189 I HN 0.122 nan 8.210 nan 0.000 0.408 190 P HA -0.159 nan 4.420 nan 0.000 0.218 190 P C 1.607 178.661 177.300 -0.412 0.000 1.148 190 P CA 1.612 64.517 63.100 -0.324 0.000 0.822 190 P CB -0.125 31.293 31.700 -0.470 0.000 0.784 191 Y N -2.213 117.930 120.300 -0.261 0.000 2.130 191 Y HA -0.165 4.385 4.550 0.001 0.000 0.287 191 Y C 2.508 178.277 175.900 -0.217 0.000 1.124 191 Y CA 0.659 58.548 58.100 -0.352 0.000 1.118 191 Y CB -1.204 37.133 38.460 -0.206 0.000 0.994 191 Y HN -0.096 nan 8.280 nan 0.000 0.497 192 W N -0.446 120.886 121.300 0.053 0.000 2.290 192 W HA -0.331 4.329 4.660 0.001 0.000 0.311 192 W C 2.493 178.908 176.519 -0.173 0.000 1.238 192 W CA 1.469 58.815 57.345 0.003 0.000 1.255 192 W CB -1.634 27.791 29.460 -0.057 0.000 1.145 192 W HN 0.248 nan 8.180 nan 0.000 0.506 193 Y N 0.696 120.810 120.300 -0.310 0.000 2.263 193 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 193 Y C 2.777 178.626 175.900 -0.085 0.000 1.130 193 Y CA 2.118 60.089 58.100 -0.215 0.000 1.179 193 Y CB -0.737 37.586 38.460 -0.229 0.000 0.998 193 Y HN -0.172 nan 8.280 nan 0.000 0.532 194 R N -0.959 119.343 120.500 -0.330 0.000 2.073 194 R HA -0.209 4.131 4.340 0.001 0.000 0.234 194 R C 2.058 178.196 176.300 -0.270 0.000 1.134 194 R CA 2.234 58.084 56.100 -0.417 0.000 0.952 194 R CB -0.619 29.374 30.300 -0.512 0.000 0.850 194 R HN 0.496 nan 8.270 nan 0.000 0.433 195 Y N -1.517 118.789 120.300 0.009 0.000 2.314 195 Y HA 0.099 4.649 4.550 0.001 0.000 0.294 195 Y C 1.120 177.029 175.900 0.014 0.000 1.119 195 Y CA 0.248 58.372 58.100 0.039 0.000 1.179 195 Y CB 0.412 38.942 38.460 0.118 0.000 1.025 195 Y HN 0.092 nan 8.280 nan 0.000 0.541 196 A N -0.062 122.856 122.820 0.164 0.000 3.308 196 A HA 0.317 4.637 4.320 0.001 0.000 0.275 196 A C -2.053 175.575 177.584 0.074 0.000 0.950 196 A CA -1.050 51.044 52.037 0.095 0.000 0.987 196 A CB -0.151 18.909 19.000 0.101 0.000 1.146 196 A HN -0.028 nan 8.150 nan 0.000 0.488 197 P HA -0.250 nan 4.420 nan 0.000 0.216 197 P C 1.405 178.799 177.300 0.156 0.000 1.153 197 P CA 1.311 64.382 63.100 -0.048 0.000 0.858 197 P CB 0.306 31.826 31.700 -0.301 0.000 0.789 198 Q N -0.693 119.139 119.800 0.053 0.000 1.994 198 Q HA -0.064 4.276 4.340 0.001 0.000 0.198 198 Q C 2.504 178.476 176.000 -0.045 0.000 0.976 198 Q CA 1.064 56.882 55.803 0.026 0.000 0.828 198 Q CB -0.723 28.010 28.738 -0.008 0.000 0.894 198 Q HN 0.257 nan 8.270 nan 0.000 0.432 199 L N 0.070 121.211 121.223 -0.136 0.000 1.989 199 L HA -0.239 4.101 4.340 0.001 0.000 0.211 199 L C 2.453 178.993 176.870 -0.549 0.000 1.071 199 L CA 1.423 56.008 54.840 -0.425 0.000 0.749 199 L CB -0.505 41.253 42.059 -0.503 0.000 0.890 199 L HN 0.219 nan 8.230 nan 0.000 0.431 200 F N 0.418 120.172 119.950 -0.326 0.000 2.065 200 F HA -0.322 4.205 4.527 0.000 0.000 0.298 200 F C 2.657 178.478 175.800 0.036 0.000 1.112 200 F CA 2.081 60.025 58.000 -0.094 0.000 1.212 200 F CB -0.467 38.662 39.000 0.215 0.000 0.975 200 F HN -0.011 nan 8.300 nan 0.000 0.476 201 S N -0.044 115.644 115.700 -0.020 0.000 2.359 201 S HA -0.239 4.231 4.470 0.001 0.000 0.224 201 S C 2.012 176.547 174.600 -0.108 0.000 1.035 201 S CA 1.380 59.541 58.200 -0.064 0.000 1.018 201 S CB -0.541 62.723 63.200 0.106 0.000 0.876 201 S HN 0.489 nan 8.310 nan 0.000 0.448 202 E N 0.469 120.615 120.200 -0.091 0.000 2.077 202 E HA -0.124 4.226 4.350 0.001 0.000 0.193 202 E C 1.710 178.323 176.600 0.022 0.000 0.989 202 E CA 1.145 57.522 56.400 -0.038 0.000 0.800 202 E CB -0.206 29.472 29.700 -0.035 0.000 0.746 202 E HN 0.721 nan 8.360 nan 0.000 0.452 203 Y N 0.200 120.336 120.300 -0.274 0.000 2.133 203 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 203 Y C 2.687 178.510 175.900 -0.128 0.000 1.134 203 Y CA 0.309 58.180 58.100 -0.383 0.000 1.133 203 Y CB -0.031 37.879 38.460 -0.916 0.000 0.987 203 Y HN 0.054 nan 8.280 nan 0.000 0.502 204 L N -0.477 120.736 121.223 -0.016 0.000 2.046 204 L HA -0.187 4.153 4.340 0.001 0.000 0.208 204 L C 2.487 179.455 176.870 0.163 0.000 1.077 204 L CA 1.745 56.654 54.840 0.115 0.000 0.747 204 L CB -1.057 40.877 42.059 -0.208 0.000 0.896 204 L HN 0.331 nan 8.230 nan 0.000 0.432 205 G N -1.082 107.740 108.800 0.036 0.000 2.471 205 G HA2 -0.195 3.765 3.960 0.001 0.000 0.219 205 G HA3 -0.195 3.765 3.960 0.001 0.000 0.219 205 G C 1.525 176.435 174.900 0.018 0.000 1.125 205 G CA 0.626 45.741 45.100 0.026 0.000 0.775 205 G HN 0.511 nan 8.290 nan 0.000 0.548 206 A N -0.223 122.592 122.820 -0.008 0.000 2.209 206 A HA 0.359 4.680 4.320 0.001 0.000 0.212 206 A C 1.266 178.663 177.584 -0.312 0.000 1.158 206 A CA 0.305 52.236 52.037 -0.176 0.000 0.742 206 A CB -0.315 18.517 19.000 -0.280 0.000 0.790 206 A HN 0.309 nan 8.150 nan 0.000 0.472 207 F N -0.307 119.614 119.950 -0.047 0.000 2.708 207 F HA 0.170 4.698 4.527 0.000 0.000 0.300 207 F C 1.959 177.733 175.800 -0.043 0.000 1.118 207 F CA -0.178 57.793 58.000 -0.048 0.000 1.307 207 F CB 0.198 39.176 39.000 -0.037 0.000 0.986 207 F HN 0.300 nan 8.300 nan 0.000 0.522 208 R N -0.164 120.382 120.500 0.075 0.000 2.081 208 R HA -0.127 4.213 4.340 0.001 0.000 0.235 208 R C 0.989 177.303 176.300 0.023 0.000 1.131 208 R CA 1.960 58.086 56.100 0.043 0.000 0.960 208 R CB -0.684 29.623 30.300 0.013 0.000 0.856 208 R HN 0.099 nan 8.270 nan 0.000 0.436 209 D N 0.857 121.256 120.400 -0.002 0.000 2.263 209 D HA -0.093 4.547 4.640 0.001 0.000 0.208 209 D C 1.900 178.197 176.300 -0.005 0.000 0.971 209 D CA 1.756 55.747 54.000 -0.015 0.000 0.867 209 D CB 0.342 41.119 40.800 -0.039 0.000 0.929 209 D HN 0.413 nan 8.370 nan 0.000 0.492 210 V N -2.942 116.986 119.914 0.022 0.000 3.572 210 V HA 0.306 4.427 4.120 0.001 0.000 0.260 210 V C 0.653 176.765 176.094 0.030 0.000 1.324 210 V CA -0.137 62.178 62.300 0.024 0.000 1.068 210 V CB 0.409 32.257 31.823 0.042 0.000 0.837 210 V HN -0.120 nan 8.190 nan 0.000 0.450 211 L N 1.579 122.834 121.223 0.055 0.000 2.388 211 L HA 0.805 5.146 4.340 0.001 0.000 0.264 211 L C -0.277 176.606 176.870 0.021 0.000 0.998 211 L CA -0.204 54.648 54.840 0.021 0.000 0.817 211 L CB 2.465 44.526 42.059 0.002 0.000 1.338 211 L HN 0.353 nan 8.230 nan 0.000 0.414 212 S N 1.614 117.313 115.700 -0.002 0.000 2.634 212 S HA 0.711 5.181 4.470 0.001 0.000 0.296 212 S C -0.689 173.921 174.600 0.015 0.000 1.104 212 S CA -0.873 57.331 58.200 0.005 0.000 0.920 212 S CB 2.028 65.222 63.200 -0.010 0.000 1.111 212 S HN 0.642 nan 8.310 nan 0.000 0.493 213 M N 2.446 122.064 119.600 0.031 0.000 2.108 213 M HA 0.339 4.819 4.480 0.001 0.000 0.354 213 M C -1.055 175.273 176.300 0.046 0.000 1.229 213 M CA -0.281 55.052 55.300 0.056 0.000 1.081 213 M CB 0.662 33.299 32.600 0.062 0.000 1.606 213 M HN 0.783 nan 8.290 nan 0.000 0.467 214 D N 5.531 125.979 120.400 0.080 0.000 2.352 214 D HA 0.112 4.752 4.640 0.001 0.000 0.245 214 D C 0.720 177.051 176.300 0.051 0.000 1.224 214 D CA -0.154 53.892 54.000 0.076 0.000 0.879 214 D CB 0.791 41.709 40.800 0.197 0.000 1.057 214 D HN 0.664 nan 8.370 nan 0.000 0.491 215 M N 3.571 123.168 119.600 -0.006 0.000 2.476 215 M HA -0.074 4.406 4.480 0.001 0.000 0.262 215 M C 1.655 177.909 176.300 -0.078 0.000 1.079 215 M CA 0.287 55.575 55.300 -0.020 0.000 1.104 215 M CB -0.667 31.920 32.600 -0.021 0.000 1.409 215 M HN 0.399 nan 8.290 nan 0.000 0.467 216 L N -0.676 120.426 121.223 -0.202 0.000 2.131 216 L HA -0.166 4.175 4.340 0.001 0.000 0.210 216 L C 1.608 178.259 176.870 -0.366 0.000 1.092 216 L CA 2.017 56.624 54.840 -0.388 0.000 0.759 216 L CB -0.496 41.119 42.059 -0.741 0.000 0.903 216 L HN 0.298 nan 8.230 nan 0.000 0.435 217 Y N -3.017 117.317 120.300 0.057 0.000 2.535 217 Y HA 0.325 4.876 4.550 0.000 0.000 0.264 217 Y C 2.219 178.127 175.900 0.014 0.000 1.087 217 Y CA 0.152 58.267 58.100 0.024 0.000 1.285 217 Y CB -0.352 38.121 38.460 0.022 0.000 1.200 217 Y HN 0.060 nan 8.280 nan 0.000 0.514 218 A N 0.590 123.503 122.820 0.154 0.000 2.070 218 A HA -0.137 4.183 4.320 0.001 0.000 0.220 218 A C 1.317 178.938 177.584 0.061 0.000 1.159 218 A CA 1.533 53.635 52.037 0.109 0.000 0.656 218 A CB -0.379 18.679 19.000 0.097 0.000 0.800 218 A HN 0.344 nan 8.150 nan 0.000 0.453 219 N N -0.830 117.898 118.700 0.046 0.000 2.238 219 N HA 0.313 5.053 4.740 0.001 0.000 0.222 219 N C 0.800 176.322 175.510 0.020 0.000 1.133 219 N CA 0.757 53.820 53.050 0.022 0.000 0.854 219 N CB 0.670 39.164 38.487 0.011 0.000 1.041 219 N HN 0.418 nan 8.380 nan 0.000 0.510 220 A N -0.160 122.681 122.820 0.035 0.000 2.348 220 A HA 0.270 4.590 4.320 0.001 0.000 0.224 220 A C 0.702 178.284 177.584 -0.003 0.000 1.227 220 A CA 0.056 52.113 52.037 0.033 0.000 0.885 220 A CB 0.284 19.336 19.000 0.088 0.000 0.933 220 A HN 0.146 nan 8.150 nan 0.000 0.506 221 S N -1.816 113.873 115.700 -0.019 0.000 2.542 221 S HA 0.361 4.831 4.470 0.001 0.000 0.276 221 S C 0.618 175.194 174.600 -0.039 0.000 1.148 221 S CA 0.469 58.643 58.200 -0.044 0.000 0.886 221 S CB 0.959 64.111 63.200 -0.080 0.000 1.109 221 S HN 0.643 nan 8.310 nan 0.000 0.458 222 S N 1.995 117.671 115.700 -0.040 0.000 2.383 222 S HA -0.179 4.291 4.470 0.001 0.000 0.229 222 S C 1.485 176.063 174.600 -0.035 0.000 1.030 222 S CA 2.014 60.192 58.200 -0.037 0.000 1.002 222 S CB -0.582 62.600 63.200 -0.029 0.000 0.829 222 S HN 0.788 nan 8.310 nan 0.000 0.467 223 Q N -0.041 119.740 119.800 -0.032 0.000 2.187 223 Q HA 0.209 4.549 4.340 0.001 0.000 0.199 223 Q C 2.013 178.012 176.000 -0.000 0.000 0.957 223 Q CA 1.051 56.847 55.803 -0.010 0.000 0.857 223 Q CB -0.135 28.600 28.738 -0.005 0.000 0.929 223 Q HN 0.524 nan 8.270 nan 0.000 0.453 224 L N 0.939 122.149 121.223 -0.022 0.000 2.558 224 L HA 0.053 4.394 4.340 0.001 0.000 0.225 224 L C 0.418 177.298 176.870 0.017 0.000 1.128 224 L CA -0.341 54.495 54.840 -0.007 0.000 0.868 224 L CB -0.211 41.804 42.059 -0.073 0.000 1.006 224 L HN 0.132 nan 8.230 nan 0.000 0.454 225 D N 1.913 122.311 120.400 -0.004 0.000 2.554 225 D HA -0.122 4.519 4.640 0.001 0.000 0.251 225 D C 0.686 176.993 176.300 0.011 0.000 1.213 225 D CA 0.487 54.484 54.000 -0.005 0.000 0.900 225 D CB 0.252 41.029 40.800 -0.038 0.000 1.135 225 D HN 0.146 nan 8.370 nan 0.000 0.522 226 R N 1.825 122.349 120.500 0.040 0.000 3.878 226 R HA -0.163 4.177 4.340 0.001 0.000 0.330 226 R C 1.004 177.379 176.300 0.125 0.000 1.186 226 R CA 0.869 57.010 56.100 0.068 0.000 0.885 226 R CB -1.966 28.357 30.300 0.037 0.000 1.377 226 R HN 0.544 nan 8.270 nan 0.000 0.523 227 G N -0.371 108.506 108.800 0.128 0.000 3.274 227 G HA2 0.305 4.266 3.960 0.001 0.000 0.250 227 G HA3 0.305 4.266 3.960 0.001 0.000 0.250 227 G C 0.172 175.191 174.900 0.198 0.000 1.024 227 G CA -0.008 45.198 45.100 0.175 0.000 0.840 227 G HN 0.058 nan 8.290 nan 0.000 0.522 228 V N 2.353 122.382 119.914 0.191 0.000 2.389 228 V HA 0.470 4.591 4.120 0.001 0.000 0.264 228 V C -0.510 175.735 176.094 0.251 0.000 1.049 228 V CA -0.392 62.065 62.300 0.261 0.000 0.932 228 V CB 0.889 32.891 31.823 0.298 0.000 1.011 228 V HN 0.016 nan 8.190 nan 0.000 0.475 229 L N 6.167 127.543 121.223 0.254 0.000 2.370 229 L HA 0.765 5.105 4.340 0.001 0.000 0.266 229 L C -0.036 176.832 176.870 -0.003 0.000 1.002 229 L CA -0.527 54.392 54.840 0.131 0.000 0.818 229 L CB 2.132 44.282 42.059 0.151 0.000 1.325 229 L HN 0.778 nan 8.230 nan 0.000 0.418 230 R N 1.460 121.872 120.500 -0.147 0.000 2.673 230 R HA 0.566 4.906 4.340 0.001 0.000 0.281 230 R C -0.733 175.482 176.300 -0.142 0.000 0.991 230 R CA -0.979 54.935 56.100 -0.310 0.000 0.896 230 R CB 1.416 31.279 30.300 -0.728 0.000 1.201 230 R HN 0.386 nan 8.270 nan 0.000 0.457 231 R N 2.126 122.569 120.500 -0.094 0.000 2.473 231 R HA 0.053 4.393 4.340 0.001 0.000 0.315 231 R C -0.503 175.765 176.300 -0.054 0.000 0.972 231 R CA 0.167 56.239 56.100 -0.047 0.000 1.047 231 R CB 0.326 30.617 30.300 -0.015 0.000 0.932 231 R HN 0.505 nan 8.270 nan 0.000 0.411 232 V N 3.091 122.981 119.914 -0.039 0.000 2.716 232 V HA 0.496 4.617 4.120 0.001 0.000 0.304 232 V C 0.104 176.182 176.094 -0.028 0.000 1.053 232 V CA -0.719 61.561 62.300 -0.034 0.000 0.984 232 V CB 1.711 33.518 31.823 -0.027 0.000 1.021 232 V HN 0.939 nan 8.190 nan 0.000 0.467 233 A N 4.805 127.609 122.820 -0.026 0.000 2.603 233 A HA 0.481 4.801 4.320 0.001 0.000 0.235 233 A C 0.831 178.398 177.584 -0.028 0.000 1.035 233 A CA 0.703 52.724 52.037 -0.026 0.000 0.755 233 A CB -0.411 18.576 19.000 -0.022 0.000 0.954 233 A HN 1.882 nan 8.150 nan 0.000 0.511 234 A N 0.000 122.800 122.820 -0.033 0.000 2.254 234 A HA 0.000 4.320 4.320 0.001 0.000 0.244 234 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 234 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486