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 3cvi_1_L DATA FIRST_RESID 1 DATA SEQUENCE IQVTQSSSSF SVSLGDRVTI TcKASEDIYN RLAWYQQKPG NAPRLLISGA DATA SEQUENCE TSLETGVPDR FSGSGSRKDY TLIITSLQTE DVATYYcQQY WSTPLTFGAG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.141 176.117 0.040 0.000 1.063 1 I CA 0.000 61.339 61.300 0.065 0.000 1.566 1 I CB 0.000 38.057 38.000 0.094 0.000 1.214 2 Q N 5.571 125.391 119.800 0.033 0.000 2.301 2 Q HA 0.811 5.152 4.340 0.001 0.000 0.267 2 Q C -1.060 174.952 176.000 0.019 0.000 1.035 2 Q CA -0.903 54.918 55.803 0.031 0.000 0.856 2 Q CB 3.209 31.970 28.738 0.038 0.000 1.337 2 Q HN 0.480 nan 8.270 nan 0.000 0.450 3 V N -1.154 118.774 119.914 0.022 0.000 2.444 3 V HA 0.597 4.718 4.120 0.001 0.000 0.294 3 V C -0.526 175.595 176.094 0.045 0.000 1.022 3 V CA -0.557 61.749 62.300 0.010 0.000 0.850 3 V CB 1.291 33.089 31.823 -0.042 0.000 0.992 3 V HN 0.815 nan 8.190 nan 0.000 0.426 4 T N 4.253 118.837 114.554 0.051 0.000 2.779 4 T HA 0.404 4.755 4.350 0.001 0.000 0.280 4 T C 0.558 175.309 174.700 0.085 0.000 0.987 4 T CA -0.314 61.827 62.100 0.068 0.000 0.966 4 T CB 1.923 70.825 68.868 0.057 0.000 0.933 4 T HN 0.796 nan 8.240 nan 0.000 0.442 5 Q N 1.384 121.246 119.800 0.103 0.000 2.384 5 Q HA 0.094 4.435 4.340 0.001 0.000 0.207 5 Q C 1.332 177.397 176.000 0.107 0.000 0.904 5 Q CA 0.040 55.921 55.803 0.130 0.000 0.933 5 Q CB 0.216 29.049 28.738 0.158 0.000 1.077 5 Q HN 0.856 nan 8.270 nan 0.000 0.522 6 S N 0.080 115.834 115.700 0.090 0.000 2.859 6 S HA -0.229 4.242 4.470 0.001 0.000 0.245 6 S C 0.450 175.107 174.600 0.094 0.000 1.352 6 S CA 1.673 59.922 58.200 0.082 0.000 2.857 6 S CB -1.137 62.108 63.200 0.076 0.000 1.421 6 S HN 0.467 nan 8.310 nan 0.000 0.495 7 S N 1.476 117.239 115.700 0.105 0.000 2.481 7 S HA 0.340 4.810 4.470 0.001 0.000 0.282 7 S C 0.964 175.643 174.600 0.131 0.000 1.243 7 S CA 0.428 58.716 58.200 0.147 0.000 1.078 7 S CB 1.406 64.672 63.200 0.110 0.000 0.916 7 S HN 0.565 nan 8.310 nan 0.000 0.495 8 S N 2.479 118.257 115.700 0.129 0.000 2.441 8 S HA 0.175 4.646 4.470 0.001 0.000 0.224 8 S C 0.753 175.421 174.600 0.114 0.000 1.043 8 S CA 0.230 58.487 58.200 0.096 0.000 0.948 8 S CB 0.178 63.416 63.200 0.064 0.000 0.810 8 S HN 0.647 nan 8.310 nan 0.000 0.504 9 S N -0.488 115.306 115.700 0.157 0.000 2.536 9 S HA 0.690 5.161 4.470 0.001 0.000 0.271 9 S C -1.995 172.772 174.600 0.278 0.000 1.134 9 S CA -0.567 57.737 58.200 0.173 0.000 0.897 9 S CB 1.031 64.283 63.200 0.086 0.000 1.094 9 S HN 0.226 nan 8.310 nan 0.000 0.473 10 F N 2.331 122.314 119.950 0.056 0.000 2.557 10 F HA 0.520 5.048 4.527 0.001 0.000 0.316 10 F C 0.058 175.902 175.800 0.072 0.000 1.141 10 F CA -0.314 57.716 58.000 0.050 0.000 0.922 10 F CB 2.343 41.364 39.000 0.035 0.000 1.194 10 F HN 0.507 nan 8.300 nan 0.000 0.443 11 S N 3.844 119.541 115.700 -0.004 0.000 2.489 11 S HA 0.678 5.149 4.470 0.001 0.000 0.277 11 S C -0.606 174.053 174.600 0.100 0.000 1.230 11 S CA -0.578 57.671 58.200 0.082 0.000 1.053 11 S CB 0.981 64.217 63.200 0.060 0.000 0.955 11 S HN 0.547 nan 8.310 nan 0.000 0.488 12 V N 0.961 120.955 119.914 0.134 0.000 3.078 12 V HA 0.869 4.990 4.120 0.001 0.000 0.311 12 V C -0.444 175.690 176.094 0.067 0.000 1.138 12 V CA -0.804 61.563 62.300 0.113 0.000 1.007 12 V CB 2.077 33.980 31.823 0.133 0.000 1.045 12 V HN 0.655 nan 8.190 nan 0.000 0.432 13 S N 2.317 118.041 115.700 0.041 0.000 2.532 13 S HA 0.783 5.254 4.470 0.001 0.000 0.301 13 S C -0.575 174.029 174.600 0.007 0.000 1.083 13 S CA -0.635 57.575 58.200 0.016 0.000 1.025 13 S CB 1.439 64.643 63.200 0.006 0.000 1.056 13 S HN 0.766 nan 8.310 nan 0.000 0.494 14 L N 2.395 123.617 121.223 -0.002 0.000 2.559 14 L HA 0.316 4.657 4.340 0.001 0.000 0.282 14 L C 1.579 178.439 176.870 -0.015 0.000 1.232 14 L CA 1.656 56.491 54.840 -0.008 0.000 0.885 14 L CB -0.598 41.455 42.059 -0.009 0.000 1.131 14 L HN 1.094 nan 8.230 nan 0.000 0.498 15 G N 1.250 110.035 108.800 -0.026 0.000 2.217 15 G HA2 -0.260 3.701 3.960 0.001 0.000 0.246 15 G HA3 -0.260 3.701 3.960 0.001 0.000 0.246 15 G C 0.201 175.078 174.900 -0.039 0.000 0.990 15 G CA 0.058 45.138 45.100 -0.033 0.000 0.627 15 G HN 0.609 nan 8.290 nan 0.000 0.522 16 D N -0.072 120.310 120.400 -0.031 0.000 2.368 16 D HA 0.478 5.119 4.640 0.001 0.000 0.240 16 D C 0.823 177.087 176.300 -0.060 0.000 1.169 16 D CA 0.041 54.025 54.000 -0.027 0.000 0.906 16 D CB 0.445 41.246 40.800 0.002 0.000 1.187 16 D HN 0.360 nan 8.370 nan 0.000 0.435 17 R N 1.510 121.975 120.500 -0.058 0.000 2.247 17 R HA 0.419 4.760 4.340 0.001 0.000 0.329 17 R C -1.251 174.989 176.300 -0.100 0.000 1.014 17 R CA -0.573 55.468 56.100 -0.097 0.000 0.907 17 R CB 0.545 30.796 30.300 -0.082 0.000 1.146 17 R HN 0.246 nan 8.270 nan 0.000 0.499 18 V N 4.045 123.866 119.914 -0.155 0.000 2.539 18 V HA 0.455 4.576 4.120 0.001 0.000 0.292 18 V C -0.641 175.285 176.094 -0.279 0.000 1.045 18 V CA 0.087 62.273 62.300 -0.190 0.000 0.945 18 V CB 2.029 33.730 31.823 -0.203 0.000 0.993 18 V HN 0.795 nan 8.190 nan 0.000 0.464 19 T N 7.870 122.234 114.554 -0.317 0.000 2.812 19 T HA 0.598 4.949 4.350 0.001 0.000 0.282 19 T C -0.568 173.895 174.700 -0.395 0.000 0.990 19 T CA -0.078 61.835 62.100 -0.312 0.000 0.960 19 T CB 0.888 69.635 68.868 -0.201 0.000 0.948 19 T HN 0.523 nan 8.240 nan 0.000 0.438 20 I N 3.657 124.011 120.570 -0.360 0.000 2.418 20 I HA 0.351 4.522 4.170 0.001 0.000 0.287 20 I C 0.795 176.881 176.117 -0.051 0.000 1.008 20 I CA -0.798 60.342 61.300 -0.266 0.000 1.104 20 I CB 1.949 39.771 38.000 -0.295 0.000 1.264 20 I HN 0.627 nan 8.210 nan 0.000 0.438 21 T N 1.961 116.551 114.554 0.060 0.000 2.934 21 T HA 0.548 4.898 4.350 0.001 0.000 0.283 21 T C -0.527 174.357 174.700 0.307 0.000 1.005 21 T CA -0.693 61.517 62.100 0.184 0.000 1.041 21 T CB 1.878 70.798 68.868 0.086 0.000 1.042 21 T HN 0.684 nan 8.240 nan 0.000 0.505 22 c N 2.614 121.398 118.600 0.306 0.000 2.599 22 c HA 0.614 5.185 4.570 0.001 0.000 0.354 22 c C -1.075 173.116 174.090 0.167 0.000 1.092 22 c CA -0.705 55.743 56.329 0.199 0.000 1.280 22 c CB 0.062 42.611 42.510 0.066 0.000 1.829 22 c HN 1.048 nan 8.230 nan 0.000 0.454 23 K N 4.442 124.905 120.400 0.105 0.000 2.274 23 K HA 0.711 5.031 4.320 0.001 0.000 0.262 23 K C -0.124 176.512 176.600 0.060 0.000 0.961 23 K CA -0.145 56.192 56.287 0.084 0.000 0.833 23 K CB 1.993 34.522 32.500 0.047 0.000 1.102 23 K HN 0.791 nan 8.250 nan 0.000 0.436 24 A N 1.273 124.134 122.820 0.068 0.000 2.316 24 A HA 0.186 4.507 4.320 0.001 0.000 0.284 24 A C 1.114 178.699 177.584 0.001 0.000 1.115 24 A CA -0.440 51.609 52.037 0.021 0.000 0.812 24 A CB 0.504 19.510 19.000 0.010 0.000 1.064 24 A HN 0.837 nan 8.150 nan 0.000 0.489 25 S N 0.392 116.093 115.700 0.002 0.000 2.474 25 S HA 0.014 4.485 4.470 0.001 0.000 0.235 25 S C 0.447 175.037 174.600 -0.016 0.000 0.997 25 S CA 0.955 59.156 58.200 0.002 0.000 0.949 25 S CB -0.540 62.670 63.200 0.018 0.000 0.766 25 S HN 0.926 nan 8.310 nan 0.000 0.517 26 E N -0.528 119.647 120.200 -0.042 0.000 2.437 26 E HA 0.319 4.670 4.350 0.001 0.000 0.280 26 E C -1.917 174.555 176.600 -0.214 0.000 1.044 26 E CA -1.087 55.257 56.400 -0.094 0.000 0.826 26 E CB 0.165 29.842 29.700 -0.039 0.000 1.358 26 E HN -0.108 nan 8.360 nan 0.000 0.459 27 D N 1.509 121.694 120.400 -0.359 0.000 2.520 27 D HA 0.014 4.654 4.640 0.001 0.000 0.243 27 D C 0.741 176.495 176.300 -0.909 0.000 1.160 27 D CA 0.350 53.943 54.000 -0.679 0.000 0.877 27 D CB 0.540 40.767 40.800 -0.955 0.000 1.150 27 D HN 0.552 nan 8.370 nan 0.000 0.494 28 I N 1.182 121.340 120.570 -0.688 0.000 4.082 28 I HA 0.142 4.313 4.170 0.001 0.000 0.337 28 I C -0.245 175.606 176.117 -0.443 0.000 1.352 28 I CA -0.622 60.332 61.300 -0.577 0.000 1.097 28 I CB -0.193 37.637 38.000 -0.285 0.000 1.048 28 I HN 0.191 nan 8.210 nan 0.000 0.393 29 Y N 2.315 122.376 120.300 -0.399 0.000 3.037 29 Y HA -0.307 4.243 4.550 -0.000 0.000 0.204 29 Y C 0.770 176.620 175.900 -0.084 0.000 1.275 29 Y CA 0.850 58.823 58.100 -0.213 0.000 1.066 29 Y CB -2.791 35.513 38.460 -0.260 0.000 1.305 29 Y HN 0.647 nan 8.280 nan 0.000 0.499 30 N N -2.197 116.550 118.700 0.078 0.000 2.778 30 N HA -0.219 4.522 4.740 0.001 0.000 0.249 30 N C -0.373 175.041 175.510 -0.160 0.000 1.069 30 N CA 1.294 54.378 53.050 0.056 0.000 0.831 30 N CB -0.443 38.130 38.487 0.143 0.000 1.142 30 N HN 0.388 nan 8.380 nan 0.000 0.573 31 R N 0.577 120.873 120.500 -0.339 0.000 3.701 31 R HA 0.350 4.690 4.340 0.001 0.000 0.210 31 R C -0.116 175.519 176.300 -1.107 0.000 1.598 31 R CA -0.159 55.432 56.100 -0.848 0.000 1.427 31 R CB -0.579 29.290 30.300 -0.717 0.000 1.339 31 R HN 0.377 nan 8.270 nan 0.000 0.720 32 L N -0.200 120.647 121.223 -0.628 0.000 2.455 32 L HA 0.724 5.065 4.340 0.001 0.000 0.264 32 L C -1.253 175.554 176.870 -0.105 0.000 0.968 32 L CA -0.536 54.030 54.840 -0.458 0.000 0.827 32 L CB 2.129 43.701 42.059 -0.812 0.000 1.317 32 L HN 0.390 nan 8.230 nan 0.000 0.407 33 A N 3.105 125.870 122.820 -0.092 0.000 2.384 33 A HA 0.841 5.162 4.320 0.001 0.000 0.312 33 A C -2.109 175.288 177.584 -0.312 0.000 1.113 33 A CA -0.452 51.514 52.037 -0.119 0.000 0.779 33 A CB 0.960 19.883 19.000 -0.129 0.000 1.307 33 A HN 0.732 nan 8.150 nan 0.000 0.436 34 W N -0.280 120.902 121.300 -0.197 0.000 2.736 34 W HA 0.671 5.334 4.660 0.005 0.000 0.335 34 W C -1.238 175.138 176.519 -0.238 0.000 1.059 34 W CA 0.020 57.338 57.345 -0.045 0.000 1.226 34 W CB 1.709 31.205 29.460 0.060 0.000 1.416 34 W HN 0.629 nan 8.180 nan 0.000 0.505 35 Y N 0.967 121.569 120.300 0.502 0.000 2.536 35 Y HA 0.417 4.969 4.550 0.004 0.000 0.347 35 Y C -0.152 175.931 175.900 0.304 0.000 1.000 35 Y CA -1.331 56.972 58.100 0.339 0.000 1.051 35 Y CB 2.278 40.923 38.460 0.308 0.000 1.259 35 Y HN 0.284 nan 8.280 nan 0.000 0.468 36 Q N 2.318 122.278 119.800 0.266 0.000 2.337 36 Q HA 0.470 4.811 4.340 0.001 0.000 0.266 36 Q C -1.678 174.328 176.000 0.010 0.000 1.023 36 Q CA -0.835 54.925 55.803 -0.071 0.000 0.829 36 Q CB 2.250 30.899 28.738 -0.148 0.000 1.306 36 Q HN 0.815 nan 8.270 nan 0.000 0.449 37 Q N 2.924 122.693 119.800 -0.052 0.000 2.315 37 Q HA 0.431 4.772 4.340 0.001 0.000 0.273 37 Q C -1.719 174.273 176.000 -0.013 0.000 1.053 37 Q CA -0.580 55.243 55.803 0.034 0.000 0.817 37 Q CB 1.961 30.801 28.738 0.169 0.000 1.326 37 Q HN 0.544 nan 8.270 nan 0.000 0.423 38 K N 3.101 123.501 120.400 0.000 0.000 2.267 38 K HA 0.535 4.856 4.320 0.001 0.000 0.246 38 K C -2.593 174.018 176.600 0.020 0.000 0.954 38 K CA -2.128 54.163 56.287 0.006 0.000 0.824 38 K CB 1.574 34.078 32.500 0.006 0.000 1.167 38 K HN 0.425 nan 8.250 nan 0.000 0.431 39 P HA -0.116 nan 4.420 nan 0.000 0.259 39 P C 0.557 177.868 177.300 0.018 0.000 1.163 39 P CA 1.301 64.418 63.100 0.028 0.000 0.760 39 P CB 0.208 31.928 31.700 0.033 0.000 0.762 40 G N 2.420 111.229 108.800 0.014 0.000 2.234 40 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 40 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 40 G C 0.196 175.095 174.900 -0.003 0.000 0.987 40 G CA -0.067 45.036 45.100 0.005 0.000 0.625 40 G HN 0.601 nan 8.290 nan 0.000 0.532 41 N N 0.275 118.973 118.700 -0.002 0.000 2.459 41 N HA 0.683 5.424 4.740 0.001 0.000 0.288 41 N C 0.325 175.824 175.510 -0.019 0.000 1.186 41 N CA -0.370 52.675 53.050 -0.007 0.000 0.917 41 N CB 1.379 39.866 38.487 0.000 0.000 1.219 41 N HN 0.489 nan 8.380 nan 0.000 0.525 42 A N 1.163 123.969 122.820 -0.024 0.000 2.313 42 A HA 0.434 4.755 4.320 0.001 0.000 0.261 42 A C -2.193 175.374 177.584 -0.028 0.000 1.090 42 A CA -0.945 51.065 52.037 -0.045 0.000 0.807 42 A CB -0.296 18.679 19.000 -0.043 0.000 1.055 42 A HN 0.435 nan 8.150 nan 0.000 0.492 43 P HA 0.248 nan 4.420 nan 0.000 0.270 43 P C -0.509 176.855 177.300 0.106 0.000 1.223 43 P CA -0.080 63.027 63.100 0.011 0.000 0.785 43 P CB 0.394 32.009 31.700 -0.141 0.000 0.923 44 R N 2.093 122.710 120.500 0.195 0.000 2.513 44 R HA 0.416 4.757 4.340 0.001 0.000 0.301 44 R C -1.230 175.209 176.300 0.233 0.000 0.968 44 R CA -0.997 55.201 56.100 0.163 0.000 0.872 44 R CB 0.641 30.977 30.300 0.060 0.000 1.177 44 R HN 0.330 nan 8.270 nan 0.000 0.444 45 L N 5.887 127.221 121.223 0.185 0.000 2.418 45 L HA 0.153 4.494 4.340 0.001 0.000 0.274 45 L C 0.004 176.825 176.870 -0.081 0.000 1.135 45 L CA 0.524 55.343 54.840 -0.036 0.000 0.870 45 L CB 0.766 42.804 42.059 -0.034 0.000 1.154 45 L HN 0.862 nan 8.230 nan 0.000 0.462 46 L N 5.276 126.430 121.223 -0.115 0.000 2.349 46 L HA 0.326 4.667 4.340 0.001 0.000 0.200 46 L C 0.258 177.099 176.870 -0.048 0.000 1.064 46 L CA 0.294 55.068 54.840 -0.110 0.000 0.821 46 L CB 0.062 42.040 42.059 -0.134 0.000 1.027 46 L HN 0.469 nan 8.230 nan 0.000 0.476 47 I N -0.746 119.828 120.570 0.006 0.000 2.769 47 I HA 0.303 4.474 4.170 0.001 0.000 0.298 47 I C -0.628 175.515 176.117 0.043 0.000 1.128 47 I CA -0.399 60.947 61.300 0.076 0.000 1.031 47 I CB 2.415 40.541 38.000 0.211 0.000 1.235 47 I HN 0.015 nan 8.210 nan 0.000 0.423 48 S N 2.092 117.827 115.700 0.059 0.000 2.632 48 S HA 0.746 5.217 4.470 0.001 0.000 0.289 48 S C 0.388 175.071 174.600 0.137 0.000 1.115 48 S CA -0.110 58.132 58.200 0.068 0.000 0.889 48 S CB 1.799 64.997 63.200 -0.003 0.000 1.116 48 S HN 1.354 nan 8.310 nan 0.000 0.486 49 G N 0.405 109.340 108.800 0.225 0.000 2.283 49 G HA2 0.091 4.052 3.960 0.001 0.000 0.280 49 G HA3 0.091 4.052 3.960 0.001 0.000 0.280 49 G C 1.058 176.042 174.900 0.140 0.000 1.029 49 G CA 0.944 46.158 45.100 0.190 0.000 0.840 49 G HN 2.384 nan 8.290 nan 0.000 0.505 50 A N -2.777 120.120 122.820 0.130 0.000 3.976 50 A HA -0.240 4.081 4.320 0.001 0.000 0.246 50 A C 2.327 180.055 177.584 0.241 0.000 0.591 50 A CA 3.414 55.566 52.037 0.191 0.000 1.143 50 A CB -1.953 17.184 19.000 0.229 0.000 1.238 50 A HN 2.457 nan 8.150 nan 0.000 0.666 51 T N -4.037 110.620 114.554 0.172 0.000 3.087 51 T HA 0.523 4.874 4.350 0.001 0.000 0.283 51 T C 0.278 175.040 174.700 0.103 0.000 0.956 51 T CA 0.943 63.124 62.100 0.136 0.000 0.894 51 T CB 0.144 69.078 68.868 0.109 0.000 1.160 51 T HN 0.785 nan 8.240 nan 0.000 0.532 52 S N 2.417 118.177 115.700 0.100 0.000 2.439 52 S HA 0.574 5.045 4.470 0.001 0.000 0.282 52 S C -0.236 174.402 174.600 0.062 0.000 1.170 52 S CA -0.626 57.618 58.200 0.073 0.000 1.054 52 S CB 0.457 63.695 63.200 0.065 0.000 0.956 52 S HN 0.294 nan 8.310 nan 0.000 0.490 53 L N 3.856 125.111 121.223 0.053 0.000 2.380 53 L HA 0.241 4.581 4.340 0.001 0.000 0.273 53 L C 0.878 177.761 176.870 0.022 0.000 1.138 53 L CA 0.176 55.041 54.840 0.041 0.000 0.832 53 L CB 0.384 42.475 42.059 0.052 0.000 1.124 53 L HN 0.487 nan 8.230 nan 0.000 0.454 54 E N 1.464 121.665 120.200 0.001 0.000 2.373 54 E HA 0.169 4.520 4.350 0.001 0.000 0.263 54 E C -0.240 176.359 176.600 -0.002 0.000 1.073 54 E CA -0.258 56.138 56.400 -0.006 0.000 0.894 54 E CB 0.633 30.319 29.700 -0.023 0.000 1.008 54 E HN 0.509 nan 8.360 nan 0.000 0.420 55 T N 0.812 115.368 114.554 0.002 0.000 2.946 55 T HA 0.287 4.638 4.350 0.001 0.000 0.311 55 T C 1.250 175.952 174.700 0.003 0.000 1.063 55 T CA 0.812 62.916 62.100 0.006 0.000 1.139 55 T CB 0.427 69.300 68.868 0.007 0.000 0.994 55 T HN 0.677 nan 8.240 nan 0.000 0.547 56 G N 1.547 110.353 108.800 0.009 0.000 2.320 56 G HA2 -0.281 3.680 3.960 0.001 0.000 0.242 56 G HA3 -0.281 3.680 3.960 0.001 0.000 0.242 56 G C 0.288 175.193 174.900 0.009 0.000 1.033 56 G CA -0.054 45.052 45.100 0.009 0.000 0.620 56 G HN 0.831 nan 8.290 nan 0.000 0.517 57 V N 4.824 124.733 119.914 -0.008 0.000 2.450 57 V HA 0.337 4.458 4.120 0.001 0.000 0.281 57 V C -0.798 175.336 176.094 0.067 0.000 1.019 57 V CA -0.678 61.604 62.300 -0.030 0.000 1.062 57 V CB 0.689 32.459 31.823 -0.087 0.000 0.979 57 V HN 0.407 nan 8.190 nan 0.000 0.477 58 P HA 0.034 nan 4.420 nan 0.000 0.265 58 P C 0.299 177.738 177.300 0.231 0.000 1.187 58 P CA -0.106 63.114 63.100 0.199 0.000 0.766 58 P CB 0.763 32.613 31.700 0.250 0.000 0.820 59 D N 2.684 123.158 120.400 0.124 0.000 2.311 59 D HA -0.159 4.481 4.640 0.001 0.000 0.212 59 D C 1.717 178.050 176.300 0.054 0.000 0.972 59 D CA 1.043 55.093 54.000 0.083 0.000 0.887 59 D CB -0.100 40.726 40.800 0.042 0.000 0.915 59 D HN 0.500 nan 8.370 nan 0.000 0.497 60 R N -0.078 120.440 120.500 0.030 0.000 2.127 60 R HA -0.078 4.263 4.340 0.001 0.000 0.238 60 R C 0.615 176.758 176.300 -0.261 0.000 1.134 60 R CA 0.511 56.522 56.100 -0.148 0.000 0.975 60 R CB -0.249 29.887 30.300 -0.273 0.000 0.865 60 R HN 0.161 nan 8.270 nan 0.000 0.447 61 F N 0.567 120.485 119.950 -0.054 0.000 2.389 61 F HA 0.169 4.697 4.527 0.002 0.000 0.337 61 F C 0.764 176.516 175.800 -0.080 0.000 1.112 61 F CA -0.164 57.783 58.000 -0.087 0.000 1.192 61 F CB 1.364 40.328 39.000 -0.060 0.000 1.185 61 F HN -0.086 nan 8.300 nan 0.000 0.552 62 S N 0.737 116.463 115.700 0.043 0.000 2.552 62 S HA 0.827 5.298 4.470 0.001 0.000 0.272 62 S C -0.933 173.643 174.600 -0.040 0.000 1.150 62 S CA -0.687 57.520 58.200 0.011 0.000 0.849 62 S CB 1.418 64.607 63.200 -0.018 0.000 1.113 62 S HN 1.031 nan 8.310 nan 0.000 0.458 63 G N 0.354 109.164 108.800 0.017 0.000 2.533 63 G HA2 0.830 4.791 3.960 0.001 0.000 0.304 63 G HA3 0.830 4.791 3.960 0.001 0.000 0.304 63 G C -0.534 174.426 174.900 0.099 0.000 1.263 63 G CA -0.268 44.862 45.100 0.051 0.000 0.964 63 G HN 1.811 nan 8.290 nan 0.000 0.479 64 S N -1.013 114.772 115.700 0.142 0.000 2.757 64 S HA 0.939 5.410 4.470 0.001 0.000 0.285 64 S C 0.213 174.890 174.600 0.128 0.000 1.196 64 S CA 0.418 58.683 58.200 0.110 0.000 0.856 64 S CB 1.281 64.500 63.200 0.031 0.000 1.212 64 S HN 2.714 nan 8.310 nan 0.000 0.516 65 G N -0.084 108.713 108.800 -0.004 0.000 2.610 65 G HA2 0.403 4.364 3.960 0.001 0.000 0.304 65 G HA3 0.403 4.364 3.960 0.001 0.000 0.304 65 G C -0.302 174.407 174.900 -0.319 0.000 1.309 65 G CA 0.262 45.246 45.100 -0.193 0.000 0.906 65 G HN 2.102 nan 8.290 nan 0.000 0.521 66 S N -1.565 113.728 115.700 -0.680 0.000 2.645 66 S HA 0.713 5.183 4.470 0.001 0.000 0.268 66 S C 0.655 174.889 174.600 -0.610 0.000 1.110 66 S CA 0.853 58.729 58.200 -0.541 0.000 0.823 66 S CB 1.099 64.177 63.200 -0.202 0.000 1.091 66 S HN 2.466 nan 8.310 nan 0.000 0.466 67 R N 1.133 121.429 120.500 -0.340 0.000 3.835 67 R HA -0.261 4.080 4.340 0.001 0.000 0.258 67 R C 0.210 176.366 176.300 -0.241 0.000 0.513 67 R CA 2.518 58.414 56.100 -0.339 0.000 1.067 67 R CB -1.778 28.344 30.300 -0.297 0.000 0.903 67 R HN 0.713 nan 8.270 nan 0.000 0.594 68 K N 0.053 120.302 120.400 -0.252 0.000 2.412 68 K HA 0.255 4.576 4.320 0.001 0.000 0.202 68 K C -0.751 175.793 176.600 -0.094 0.000 1.102 68 K CA 0.202 56.435 56.287 -0.090 0.000 1.027 68 K CB 0.828 33.267 32.500 -0.101 0.000 0.931 68 K HN 0.266 nan 8.250 nan 0.000 0.557 69 D N 0.508 120.686 120.400 -0.369 0.000 2.344 69 D HA 0.229 4.870 4.640 0.001 0.000 0.239 69 D C -0.974 174.992 176.300 -0.557 0.000 1.064 69 D CA -0.186 53.643 54.000 -0.284 0.000 0.829 69 D CB 1.238 41.921 40.800 -0.196 0.000 1.129 69 D HN -0.063 nan 8.370 nan 0.000 0.506 70 Y N 0.158 120.492 120.300 0.057 0.000 2.512 70 Y HA 0.406 4.958 4.550 0.003 0.000 0.348 70 Y C 0.445 176.507 175.900 0.270 0.000 0.990 70 Y CA -0.641 57.547 58.100 0.147 0.000 1.033 70 Y CB 2.505 41.048 38.460 0.139 0.000 1.259 70 Y HN 0.052 nan 8.280 nan 0.000 0.461 71 T N 3.138 117.923 114.554 0.384 0.000 2.909 71 T HA 0.538 4.889 4.350 0.001 0.000 0.299 71 T C -1.859 172.820 174.700 -0.034 0.000 1.073 71 T CA -0.636 61.580 62.100 0.193 0.000 0.999 71 T CB 1.826 70.708 68.868 0.024 0.000 1.098 71 T HN 0.404 nan 8.240 nan 0.000 0.477 72 L N 3.076 124.000 121.223 -0.498 0.000 2.333 72 L HA 0.769 5.110 4.340 0.001 0.000 0.280 72 L C -1.751 174.806 176.870 -0.522 0.000 1.004 72 L CA -0.553 53.761 54.840 -0.877 0.000 0.820 72 L CB 0.738 41.696 42.059 -1.836 0.000 1.247 72 L HN 0.542 nan 8.230 nan 0.000 0.416 73 I N 5.918 126.267 120.570 -0.367 0.000 2.509 73 I HA 0.482 4.653 4.170 0.001 0.000 0.293 73 I C -0.551 175.353 176.117 -0.356 0.000 1.020 73 I CA -0.240 60.875 61.300 -0.309 0.000 1.088 73 I CB 1.894 39.771 38.000 -0.204 0.000 1.267 73 I HN 0.407 nan 8.210 nan 0.000 0.430 74 I N 4.964 125.292 120.570 -0.403 0.000 2.411 74 I HA 0.242 4.413 4.170 0.001 0.000 0.284 74 I C 1.160 177.072 176.117 -0.342 0.000 1.012 74 I CA -0.364 60.620 61.300 -0.528 0.000 1.119 74 I CB 1.772 39.390 38.000 -0.637 0.000 1.261 74 I HN 0.844 nan 8.210 nan 0.000 0.448 75 T N 1.546 115.925 114.554 -0.292 0.000 2.453 75 T HA -0.086 4.265 4.350 0.001 0.000 0.243 75 T C 0.919 175.523 174.700 -0.160 0.000 1.254 75 T CA 0.709 62.697 62.100 -0.186 0.000 1.327 75 T CB -0.315 68.468 68.868 -0.143 0.000 0.885 75 T HN 0.441 nan 8.240 nan 0.000 0.391 76 S N 2.419 118.032 115.700 -0.145 0.000 3.363 76 S HA 0.446 4.917 4.470 0.001 0.000 0.267 76 S C -0.002 174.527 174.600 -0.119 0.000 1.288 76 S CA -0.590 57.547 58.200 -0.105 0.000 0.948 76 S CB -0.586 62.571 63.200 -0.072 0.000 1.397 76 S HN 0.505 nan 8.310 nan 0.000 0.493 77 L N 3.818 124.966 121.223 -0.126 0.000 2.601 77 L HA -0.022 4.319 4.340 0.001 0.000 0.277 77 L C 0.181 177.020 176.870 -0.052 0.000 1.219 77 L CA 0.727 55.500 54.840 -0.112 0.000 0.915 77 L CB 0.309 42.319 42.059 -0.081 0.000 1.160 77 L HN 0.542 nan 8.230 nan 0.000 0.494 78 Q N 2.008 121.791 119.800 -0.028 0.000 2.297 78 Q HA 0.236 4.577 4.340 0.001 0.000 0.269 78 Q C 1.195 177.217 176.000 0.037 0.000 1.051 78 Q CA -0.001 55.806 55.803 0.007 0.000 0.869 78 Q CB 1.762 30.511 28.738 0.019 0.000 1.346 78 Q HN 0.804 nan 8.270 nan 0.000 0.457 79 T N -2.523 112.051 114.554 0.034 0.000 2.699 79 T HA -0.288 4.063 4.350 0.001 0.000 0.268 79 T C 1.439 176.180 174.700 0.068 0.000 1.036 79 T CA 1.907 64.032 62.100 0.042 0.000 1.147 79 T CB -0.161 68.722 68.868 0.025 0.000 0.862 79 T HN 0.769 nan 8.240 nan 0.000 0.446 80 E N 1.165 121.411 120.200 0.076 0.000 2.331 80 E HA -0.190 4.161 4.350 0.001 0.000 0.199 80 E C 0.961 177.657 176.600 0.160 0.000 1.008 80 E CA 1.207 57.667 56.400 0.100 0.000 0.843 80 E CB -0.208 29.552 29.700 0.099 0.000 0.761 80 E HN 0.528 nan 8.360 nan 0.000 0.507 81 D N -0.013 120.497 120.400 0.182 0.000 2.349 81 D HA -0.002 4.639 4.640 0.001 0.000 0.215 81 D C -0.052 176.431 176.300 0.304 0.000 1.016 81 D CA 0.156 54.333 54.000 0.295 0.000 0.870 81 D CB 0.402 41.309 40.800 0.178 0.000 0.917 81 D HN -0.010 nan 8.370 nan 0.000 0.524 82 V N 1.144 121.172 119.914 0.191 0.000 2.446 82 V HA 0.517 4.638 4.120 0.001 0.000 0.276 82 V C 0.592 176.774 176.094 0.146 0.000 1.030 82 V CA 0.091 62.496 62.300 0.176 0.000 1.033 82 V CB 0.273 32.164 31.823 0.113 0.000 0.993 82 V HN 0.265 nan 8.190 nan 0.000 0.477 83 A N 4.587 127.501 122.820 0.157 0.000 2.375 83 A HA 0.694 5.015 4.320 0.001 0.000 0.299 83 A C -0.465 177.078 177.584 -0.069 0.000 1.044 83 A CA -0.585 51.445 52.037 -0.010 0.000 0.585 83 A CB 0.844 19.748 19.000 -0.160 0.000 1.438 83 A HN 0.508 nan 8.150 nan 0.000 0.574 84 T N 0.591 115.011 114.554 -0.223 0.000 2.859 84 T HA 0.671 5.022 4.350 0.001 0.000 0.281 84 T C -1.448 172.955 174.700 -0.496 0.000 1.005 84 T CA 0.252 62.219 62.100 -0.221 0.000 1.025 84 T CB 0.553 69.322 68.868 -0.166 0.000 0.977 84 T HN 0.377 nan 8.240 nan 0.000 0.458 85 Y N 1.055 121.285 120.300 -0.117 0.000 2.409 85 Y HA 0.573 5.124 4.550 0.001 0.000 0.343 85 Y C -0.766 175.126 175.900 -0.014 0.000 0.973 85 Y CA -1.009 57.134 58.100 0.071 0.000 1.064 85 Y CB 1.487 40.038 38.460 0.153 0.000 1.207 85 Y HN 0.583 nan 8.280 nan 0.000 0.452 86 Y N 1.537 122.158 120.300 0.534 0.000 2.425 86 Y HA 0.566 5.118 4.550 0.004 0.000 0.344 86 Y C 0.025 176.172 175.900 0.412 0.000 0.969 86 Y CA -1.361 57.004 58.100 0.441 0.000 1.052 86 Y CB 1.468 40.139 38.460 0.352 0.000 1.215 86 Y HN 0.764 nan 8.280 nan 0.000 0.451 87 c N 1.513 120.214 118.600 0.168 0.000 2.349 87 c HA 0.849 5.420 4.570 0.001 0.000 0.361 87 c C -0.659 173.380 174.090 -0.086 0.000 1.189 87 c CA -0.636 55.421 56.329 -0.454 0.000 2.155 87 c CB 1.533 43.332 42.510 -1.184 0.000 2.336 87 c HN 0.883 nan 8.230 nan 0.000 0.540 88 Q N 1.321 120.984 119.800 -0.227 0.000 2.327 88 Q HA 0.406 4.747 4.340 0.001 0.000 0.265 88 Q C -1.625 174.231 176.000 -0.239 0.000 0.993 88 Q CA -0.016 55.623 55.803 -0.272 0.000 0.885 88 Q CB 2.241 30.747 28.738 -0.387 0.000 1.379 88 Q HN 0.990 nan 8.270 nan 0.000 0.408 89 Q N 2.163 121.820 119.800 -0.239 0.000 2.222 89 Q HA 0.425 4.766 4.340 0.001 0.000 0.252 89 Q C -0.932 175.025 176.000 -0.072 0.000 0.926 89 Q CA -0.195 55.475 55.803 -0.222 0.000 0.899 89 Q CB 0.693 29.317 28.738 -0.190 0.000 1.250 89 Q HN 0.660 nan 8.270 nan 0.000 0.441 90 Y N -1.168 119.096 120.300 -0.060 0.000 2.712 90 Y HA 0.360 4.909 4.550 -0.001 0.000 0.250 90 Y C 0.092 176.031 175.900 0.065 0.000 1.101 90 Y CA -1.365 56.718 58.100 -0.029 0.000 1.118 90 Y CB -0.407 38.022 38.460 -0.052 0.000 1.203 90 Y HN 0.775 nan 8.280 nan 0.000 0.587 91 W N 2.836 124.017 121.300 -0.199 0.000 2.476 91 W HA 0.263 4.925 4.660 0.003 0.000 0.281 91 W C 0.295 176.802 176.519 -0.020 0.000 1.230 91 W CA 1.258 58.540 57.345 -0.105 0.000 1.287 91 W CB 0.335 29.752 29.460 -0.071 0.000 1.108 91 W HN 0.216 nan 8.180 nan 0.000 0.567 92 S N -0.997 114.709 115.700 0.010 0.000 2.588 92 S HA 0.601 5.072 4.470 0.001 0.000 0.275 92 S C -0.412 174.164 174.600 -0.039 0.000 1.130 92 S CA -0.343 57.780 58.200 -0.129 0.000 0.855 92 S CB 1.514 64.643 63.200 -0.118 0.000 1.116 92 S HN 0.078 nan 8.310 nan 0.000 0.472 93 T N 0.403 114.921 114.554 -0.060 0.000 2.907 93 T HA 0.722 5.073 4.350 0.001 0.000 0.284 93 T C -2.354 172.337 174.700 -0.013 0.000 1.004 93 T CA -1.350 60.734 62.100 -0.027 0.000 1.063 93 T CB 0.303 69.152 68.868 -0.032 0.000 0.992 93 T HN 0.713 nan 8.240 nan 0.000 0.483 94 P HA 0.273 nan 4.420 nan 0.000 0.271 94 P C -0.381 176.923 177.300 0.007 0.000 1.218 94 P CA -0.628 62.477 63.100 0.009 0.000 0.780 94 P CB 0.643 32.355 31.700 0.020 0.000 0.901 95 L N 1.915 123.138 121.223 0.000 0.000 2.456 95 L HA 0.257 4.598 4.340 0.001 0.000 0.272 95 L C 1.143 177.984 176.870 -0.048 0.000 1.189 95 L CA 0.138 54.952 54.840 -0.044 0.000 0.846 95 L CB 0.241 42.254 42.059 -0.075 0.000 1.111 95 L HN 0.580 nan 8.230 nan 0.000 0.475 96 T N -0.893 113.594 114.554 -0.112 0.000 2.907 96 T HA 0.684 5.034 4.350 0.001 0.000 0.292 96 T C -0.714 173.904 174.700 -0.137 0.000 1.043 96 T CA -0.707 61.377 62.100 -0.026 0.000 1.003 96 T CB 1.578 70.460 68.868 0.024 0.000 1.084 96 T HN 0.172 nan 8.240 nan 0.000 0.483 97 F N 0.192 120.146 119.950 0.007 0.000 2.522 97 F HA 0.687 5.211 4.527 -0.005 0.000 0.324 97 F C 1.194 177.033 175.800 0.066 0.000 1.077 97 F CA -0.780 57.235 58.000 0.025 0.000 0.944 97 F CB 1.922 40.909 39.000 -0.022 0.000 1.175 97 F HN 1.007 nan 8.300 nan 0.000 0.468 98 G N 0.219 109.200 108.800 0.301 0.000 2.634 98 G HA2 0.386 4.347 3.960 0.001 0.000 0.255 98 G HA3 0.386 4.347 3.960 0.001 0.000 0.255 98 G C 0.704 175.794 174.900 0.317 0.000 1.205 98 G CA -0.104 45.135 45.100 0.230 0.000 0.884 98 G HN 0.901 nan 8.290 nan 0.000 0.549 99 A N -0.709 122.244 122.820 0.222 0.000 2.121 99 A HA 0.478 4.799 4.320 0.001 0.000 0.218 99 A C 1.544 179.256 177.584 0.214 0.000 1.154 99 A CA 1.587 53.752 52.037 0.213 0.000 0.679 99 A CB -0.874 18.204 19.000 0.130 0.000 0.795 99 A HN 2.597 nan 8.150 nan 0.000 0.458 100 G N -2.405 106.448 108.800 0.088 0.000 2.907 100 G HA2 0.099 4.060 3.960 0.001 0.000 0.686 100 G HA3 0.099 4.060 3.960 0.001 0.000 0.686 100 G C -0.493 174.330 174.900 -0.129 0.000 1.115 100 G CA -0.332 44.554 45.100 -0.356 0.000 0.760 100 G HN 0.611 nan 8.290 nan 0.000 0.620 101 T N 2.724 117.225 114.554 -0.088 0.000 2.791 101 T HA 0.521 4.872 4.350 0.001 0.000 0.288 101 T C 0.290 175.040 174.700 0.084 0.000 0.999 101 T CA -0.520 61.611 62.100 0.051 0.000 0.952 101 T CB 1.442 70.372 68.868 0.103 0.000 0.938 101 T HN 0.689 nan 8.240 nan 0.000 0.444 102 K N 4.534 124.988 120.400 0.090 0.000 2.183 102 K HA 0.526 4.847 4.320 0.001 0.000 0.274 102 K C -0.747 175.968 176.600 0.191 0.000 1.009 102 K CA -0.635 55.723 56.287 0.119 0.000 0.888 102 K CB 0.618 33.170 32.500 0.086 0.000 1.078 102 K HN 0.519 nan 8.250 nan 0.000 0.459 103 L N 3.805 125.165 121.223 0.229 0.000 2.322 103 L HA 0.416 4.757 4.340 0.001 0.000 0.279 103 L C -0.218 176.776 176.870 0.206 0.000 1.036 103 L CA -0.802 54.182 54.840 0.240 0.000 0.807 103 L CB 1.570 43.781 42.059 0.252 0.000 1.226 103 L HN 0.765 nan 8.230 nan 0.000 0.433 104 E N 2.314 122.640 120.200 0.209 0.000 2.343 104 E HA 0.577 4.928 4.350 0.001 0.000 0.270 104 E C -1.326 175.386 176.600 0.187 0.000 0.895 104 E CA -0.815 55.712 56.400 0.211 0.000 0.767 104 E CB 1.874 31.749 29.700 0.293 0.000 1.248 104 E HN 0.401 nan 8.360 nan 0.000 0.440 105 L N 2.052 123.363 121.223 0.147 0.000 2.305 105 L HA 0.352 4.692 4.340 0.001 0.000 0.281 105 L C 0.294 177.205 176.870 0.070 0.000 1.085 105 L CA -0.647 54.244 54.840 0.084 0.000 0.813 105 L CB 1.031 43.101 42.059 0.019 0.000 1.157 105 L HN 0.637 nan 8.230 nan 0.000 0.436 106 K N 4.250 124.670 120.400 0.033 0.000 2.185 106 K HA 0.503 4.824 4.320 0.001 0.000 0.271 106 K C -0.439 176.012 176.600 -0.249 0.000 1.013 106 K CA -0.390 55.879 56.287 -0.030 0.000 0.943 106 K CB 0.893 33.422 32.500 0.048 0.000 0.998 106 K HN 0.691 nan 8.250 nan 0.000 0.468 107 R N 1.110 121.271 120.500 -0.565 0.000 2.829 107 R HA 0.576 4.916 4.340 0.001 0.000 0.267 107 R C -1.495 174.580 176.300 -0.375 0.000 1.051 107 R CA -1.052 54.770 56.100 -0.464 0.000 0.927 107 R CB 0.396 30.391 30.300 -0.508 0.000 1.292 107 R HN 0.494 nan 8.270 nan 0.000 0.445 108 A N 1.031 123.746 122.820 -0.175 0.000 2.462 108 A HA 0.231 4.552 4.320 0.001 0.000 0.243 108 A C -0.616 177.036 177.584 0.113 0.000 1.076 108 A CA -0.126 51.902 52.037 -0.015 0.000 0.773 108 A CB -0.172 18.832 19.000 0.007 0.000 1.010 108 A HN 0.604 nan 8.150 nan 0.000 0.493 109 D N 0.430 120.973 120.400 0.238 0.000 2.423 109 D HA 0.456 5.097 4.640 0.001 0.000 0.238 109 D C 0.114 176.585 176.300 0.285 0.000 1.142 109 D CA 1.489 55.710 54.000 0.368 0.000 0.884 109 D CB 0.946 41.896 40.800 0.250 0.000 1.199 109 D HN 0.779 nan 8.370 nan 0.000 0.438 110 A N 0.921 123.955 122.820 0.357 0.000 2.437 110 A HA 0.662 4.982 4.320 0.001 0.000 0.293 110 A C -0.471 177.262 177.584 0.249 0.000 1.038 110 A CA -0.674 51.516 52.037 0.256 0.000 0.708 110 A CB 1.322 20.451 19.000 0.215 0.000 1.251 110 A HN 0.551 nan 8.150 nan 0.000 0.409 111 A N 3.960 126.880 122.820 0.166 0.000 2.445 111 A HA 0.671 4.992 4.320 0.001 0.000 0.242 111 A C -2.142 175.464 177.584 0.036 0.000 1.075 111 A CA -1.043 51.042 52.037 0.080 0.000 0.777 111 A CB -0.378 18.671 19.000 0.082 0.000 1.013 111 A HN 0.597 nan 8.150 nan 0.000 0.493 112 P HA 0.188 nan 4.420 nan 0.000 0.275 112 P C -0.485 176.849 177.300 0.057 0.000 1.228 112 P CA 0.003 63.136 63.100 0.054 0.000 0.786 112 P CB 0.678 32.294 31.700 -0.140 0.000 0.927 113 T N 1.914 116.533 114.554 0.108 0.000 2.728 113 T HA 0.298 4.649 4.350 0.001 0.000 0.296 113 T C 0.103 174.861 174.700 0.096 0.000 0.940 113 T CA -0.244 61.905 62.100 0.082 0.000 1.013 113 T CB 0.195 69.113 68.868 0.083 0.000 0.912 113 T HN 0.088 nan 8.240 nan 0.000 0.484 114 V N 3.700 123.648 119.914 0.057 0.000 2.435 114 V HA 0.593 4.714 4.120 0.001 0.000 0.290 114 V C 0.041 176.161 176.094 0.045 0.000 1.030 114 V CA -0.687 61.645 62.300 0.052 0.000 0.881 114 V CB 1.766 33.578 31.823 -0.018 0.000 0.983 114 V HN 0.914 nan 8.190 nan 0.000 0.445 115 S N 4.913 120.668 115.700 0.092 0.000 2.538 115 S HA 0.699 5.170 4.470 0.001 0.000 0.288 115 S C -0.656 173.871 174.600 -0.121 0.000 1.108 115 S CA -0.423 57.764 58.200 -0.022 0.000 0.971 115 S CB 1.989 65.269 63.200 0.133 0.000 1.041 115 S HN 0.685 nan 8.310 nan 0.000 0.483 116 I N 2.510 122.874 120.570 -0.344 0.000 2.603 116 I HA 0.671 4.842 4.170 0.001 0.000 0.300 116 I C -1.889 173.870 176.117 -0.595 0.000 1.017 116 I CA -1.109 60.069 61.300 -0.203 0.000 1.098 116 I CB 1.075 39.112 38.000 0.063 0.000 1.279 116 I HN 0.573 nan 8.210 nan 0.000 0.437 117 F N 6.534 126.507 119.950 0.039 0.000 2.539 117 F HA 0.528 5.056 4.527 0.001 0.000 0.318 117 F C -2.362 173.314 175.800 -0.207 0.000 1.135 117 F CA -1.996 55.943 58.000 -0.101 0.000 0.915 117 F CB 1.482 40.443 39.000 -0.064 0.000 1.176 117 F HN 0.237 nan 8.300 nan 0.000 0.440 118 P HA 0.259 nan 4.420 nan 0.000 0.274 118 P C -2.590 174.560 177.300 -0.250 0.000 1.246 118 P CA -1.299 61.498 63.100 -0.504 0.000 0.795 118 P CB 0.153 31.359 31.700 -0.823 0.000 1.006 119 P HA 0.047 nan 4.420 nan 0.000 0.268 119 P C -0.209 176.959 177.300 -0.219 0.000 1.205 119 P CA 0.107 62.998 63.100 -0.349 0.000 0.771 119 P CB 0.142 31.461 31.700 -0.634 0.000 0.858 120 S N 0.520 116.129 115.700 -0.153 0.000 2.603 120 S HA 0.122 4.593 4.470 0.001 0.000 0.268 120 S C 1.486 176.034 174.600 -0.086 0.000 1.317 120 S CA 0.135 58.277 58.200 -0.097 0.000 1.012 120 S CB 0.580 63.734 63.200 -0.077 0.000 0.926 120 S HN 0.495 nan 8.310 nan 0.000 0.539 121 S N 1.190 116.859 115.700 -0.052 0.000 2.399 121 S HA -0.197 4.274 4.470 0.001 0.000 0.231 121 S C 1.327 175.906 174.600 -0.036 0.000 1.022 121 S CA 1.279 59.459 58.200 -0.032 0.000 0.983 121 S CB -0.829 62.362 63.200 -0.015 0.000 0.803 121 S HN 0.814 nan 8.310 nan 0.000 0.480 122 E N 1.283 121.459 120.200 -0.040 0.000 2.110 122 E HA -0.149 4.202 4.350 0.001 0.000 0.193 122 E C 2.270 178.842 176.600 -0.047 0.000 0.988 122 E CA 1.401 57.778 56.400 -0.038 0.000 0.804 122 E CB -0.283 29.395 29.700 -0.037 0.000 0.745 122 E HN 0.759 nan 8.360 nan 0.000 0.458 123 Q N 0.247 120.007 119.800 -0.066 0.000 2.123 123 Q HA -0.084 4.257 4.340 0.001 0.000 0.199 123 Q C 2.063 178.021 176.000 -0.070 0.000 0.966 123 Q CA 0.673 56.430 55.803 -0.075 0.000 0.845 123 Q CB 0.050 28.725 28.738 -0.105 0.000 0.907 123 Q HN 0.304 nan 8.270 nan 0.000 0.439 124 L N 0.609 121.788 121.223 -0.073 0.000 2.127 124 L HA -0.192 4.149 4.340 0.001 0.000 0.211 124 L C 2.689 179.546 176.870 -0.022 0.000 1.089 124 L CA 1.704 56.516 54.840 -0.047 0.000 0.757 124 L CB -0.950 41.093 42.059 -0.026 0.000 0.899 124 L HN 0.427 nan 8.230 nan 0.000 0.434 125 T N -3.558 110.983 114.554 -0.022 0.000 2.962 125 T HA -0.136 4.215 4.350 0.001 0.000 0.270 125 T C 1.875 176.566 174.700 -0.015 0.000 1.088 125 T CA 1.167 63.259 62.100 -0.013 0.000 1.127 125 T CB -0.391 68.469 68.868 -0.013 0.000 0.883 125 T HN 0.451 nan 8.240 nan 0.000 0.493 126 S N 0.256 115.942 115.700 -0.023 0.000 2.562 126 S HA 0.413 4.884 4.470 0.001 0.000 0.221 126 S C 1.963 176.551 174.600 -0.020 0.000 0.975 126 S CA 0.447 58.634 58.200 -0.023 0.000 0.918 126 S CB -0.663 62.519 63.200 -0.030 0.000 0.772 126 S HN 1.284 nan 8.310 nan 0.000 0.531 127 G N -0.053 108.737 108.800 -0.017 0.000 2.175 127 G HA2 -0.078 3.883 3.960 0.001 0.000 0.244 127 G HA3 -0.078 3.883 3.960 0.001 0.000 0.244 127 G C 0.327 175.217 174.900 -0.016 0.000 0.982 127 G CA -0.179 44.915 45.100 -0.010 0.000 0.641 127 G HN 1.135 nan 8.290 nan 0.000 0.527 128 G N -0.828 107.951 108.800 -0.036 0.000 2.471 128 G HA2 0.878 4.839 3.960 0.001 0.000 0.332 128 G HA3 0.878 4.839 3.960 0.001 0.000 0.332 128 G C -0.386 174.456 174.900 -0.096 0.000 1.176 128 G CA -0.073 44.995 45.100 -0.054 0.000 0.949 128 G HN 1.672 nan 8.290 nan 0.000 0.488 129 A N 0.422 123.166 122.820 -0.127 0.000 2.530 129 A HA 0.685 5.006 4.320 0.001 0.000 0.279 129 A C -0.400 177.032 177.584 -0.253 0.000 1.109 129 A CA -0.440 51.445 52.037 -0.253 0.000 0.763 129 A CB 1.198 20.015 19.000 -0.306 0.000 1.257 129 A HN 0.711 nan 8.150 nan 0.000 0.424 130 S N 0.938 116.482 115.700 -0.260 0.000 2.451 130 S HA 0.606 5.077 4.470 0.001 0.000 0.301 130 S C -0.205 174.254 174.600 -0.235 0.000 1.116 130 S CA -0.488 57.576 58.200 -0.228 0.000 1.093 130 S CB 1.499 64.596 63.200 -0.172 0.000 1.017 130 S HN 0.652 nan 8.310 nan 0.000 0.482 131 V N 4.067 123.842 119.914 -0.232 0.000 2.398 131 V HA 0.491 4.611 4.120 0.001 0.000 0.286 131 V C -0.243 175.856 176.094 0.009 0.000 1.026 131 V CA -0.593 61.664 62.300 -0.072 0.000 0.868 131 V CB 1.482 33.284 31.823 -0.034 0.000 0.982 131 V HN 0.654 nan 8.190 nan 0.000 0.443 132 V N 3.892 123.900 119.914 0.156 0.000 2.628 132 V HA 0.514 4.635 4.120 0.001 0.000 0.306 132 V C -0.346 175.878 176.094 0.217 0.000 1.045 132 V CA -0.485 61.871 62.300 0.093 0.000 0.905 132 V CB 1.914 33.630 31.823 -0.177 0.000 0.997 132 V HN 1.002 nan 8.190 nan 0.000 0.436 133 c N 5.954 124.620 118.600 0.110 0.000 2.397 133 c HA 0.726 5.297 4.570 0.001 0.000 0.325 133 c C -0.991 173.057 174.090 -0.069 0.000 1.201 133 c CA -0.675 55.678 56.329 0.040 0.000 1.377 133 c CB -0.088 42.391 42.510 -0.053 0.000 2.038 133 c HN 0.675 nan 8.230 nan 0.000 0.457 134 F N 5.721 125.793 119.950 0.203 0.000 2.420 134 F HA 0.698 5.225 4.527 0.001 0.000 0.342 134 F C -0.031 175.839 175.800 0.117 0.000 1.113 134 F CA -0.831 57.266 58.000 0.161 0.000 1.059 134 F CB 1.468 40.591 39.000 0.204 0.000 1.128 134 F HN 0.307 nan 8.300 nan 0.000 0.475 135 L N 4.874 126.299 121.223 0.336 0.000 2.401 135 L HA 0.418 4.759 4.340 0.001 0.000 0.263 135 L C -0.674 176.443 176.870 0.411 0.000 1.004 135 L CA -0.348 54.647 54.840 0.258 0.000 0.881 135 L CB 0.560 42.688 42.059 0.116 0.000 1.219 135 L HN 0.430 nan 8.230 nan 0.000 0.441 136 N N 2.646 121.531 118.700 0.309 0.000 2.417 136 N HA 0.378 5.118 4.740 0.001 0.000 0.300 136 N C -0.231 175.400 175.510 0.202 0.000 1.102 136 N CA -0.638 52.549 53.050 0.228 0.000 0.886 136 N CB 1.355 39.906 38.487 0.106 0.000 1.203 136 N HN 0.394 nan 8.380 nan 0.000 0.496 137 N N 0.611 119.345 118.700 0.055 0.000 2.671 137 N HA -0.202 4.539 4.740 0.001 0.000 0.261 137 N C -1.047 174.525 175.510 0.105 0.000 1.053 137 N CA 0.739 53.794 53.050 0.007 0.000 0.732 137 N CB -1.251 37.254 38.487 0.029 0.000 0.887 137 N HN 0.448 nan 8.380 nan 0.000 0.546 138 F N -0.947 119.070 119.950 0.112 0.000 2.594 138 F HA 0.842 5.369 4.527 0.001 0.000 0.335 138 F C -0.394 175.583 175.800 0.294 0.000 1.058 138 F CA -1.346 56.697 58.000 0.071 0.000 0.981 138 F CB 1.195 40.073 39.000 -0.203 0.000 1.289 138 F HN 0.045 nan 8.300 nan 0.000 0.490 139 Y N 1.449 122.039 120.300 0.484 0.000 2.474 139 Y HA 0.454 5.005 4.550 0.001 0.000 0.326 139 Y C -3.013 173.183 175.900 0.493 0.000 1.160 139 Y CA -2.153 56.224 58.100 0.462 0.000 1.056 139 Y CB 2.233 40.860 38.460 0.278 0.000 1.330 139 Y HN 0.551 nan 8.280 nan 0.000 0.447 140 P HA 0.097 nan 4.420 nan 0.000 0.275 140 P C -0.274 176.899 177.300 -0.212 0.000 1.266 140 P CA -0.058 62.468 63.100 -0.957 0.000 0.793 140 P CB 0.990 32.282 31.700 -0.680 0.000 1.074 141 K N -0.329 119.763 120.400 -0.514 0.000 2.283 141 K HA -0.101 4.220 4.320 0.001 0.000 0.202 141 K C -0.362 176.215 176.600 -0.037 0.000 1.048 141 K CA 1.025 56.995 56.287 -0.529 0.000 0.948 141 K CB -0.897 30.795 32.500 -1.346 0.000 0.742 141 K HN 0.306 nan 8.250 nan 0.000 0.458 142 D N 1.650 121.991 120.400 -0.099 0.000 2.412 142 D HA 0.223 4.864 4.640 0.001 0.000 0.257 142 D C -0.523 175.796 176.300 0.032 0.000 1.217 142 D CA 0.448 54.412 54.000 -0.060 0.000 0.897 142 D CB 0.685 41.410 40.800 -0.124 0.000 1.132 142 D HN 0.262 nan 8.370 nan 0.000 0.493 143 I N 1.718 122.313 120.570 0.043 0.000 2.918 143 I HA 0.310 4.481 4.170 0.001 0.000 0.301 143 I C -1.817 174.327 176.117 0.044 0.000 1.312 143 I CA -0.799 60.507 61.300 0.009 0.000 1.007 143 I CB 1.975 39.843 38.000 -0.221 0.000 1.281 143 I HN 0.295 nan 8.210 nan 0.000 0.440 144 N N 5.268 123.972 118.700 0.008 0.000 2.258 144 N HA 0.568 5.309 4.740 0.001 0.000 0.299 144 N C -2.072 173.433 175.510 -0.007 0.000 1.047 144 N CA -0.279 52.790 53.050 0.033 0.000 0.814 144 N CB 2.580 41.076 38.487 0.014 0.000 1.413 144 N HN 0.342 nan 8.380 nan 0.000 0.478 145 V N 2.776 122.700 119.914 0.016 0.000 2.540 145 V HA 0.465 4.586 4.120 0.001 0.000 0.302 145 V C -0.142 175.925 176.094 -0.044 0.000 1.035 145 V CA -0.777 61.483 62.300 -0.065 0.000 0.873 145 V CB 1.804 33.579 31.823 -0.080 0.000 0.992 145 V HN 0.610 nan 8.190 nan 0.000 0.428 146 K N 3.346 123.670 120.400 -0.127 0.000 2.397 146 K HA 0.480 4.801 4.320 0.001 0.000 0.253 146 K C -1.916 174.602 176.600 -0.136 0.000 0.932 146 K CA -0.568 55.688 56.287 -0.052 0.000 0.795 146 K CB 1.680 34.160 32.500 -0.034 0.000 1.159 146 K HN 0.624 nan 8.250 nan 0.000 0.424 147 W N 3.237 124.535 121.300 -0.003 0.000 2.520 147 W HA 0.429 5.090 4.660 0.001 0.000 0.323 147 W C -0.199 176.303 176.519 -0.028 0.000 1.062 147 W CA -0.511 56.833 57.345 -0.002 0.000 1.215 147 W CB 1.590 31.062 29.460 0.019 0.000 1.340 147 W HN 0.276 nan 8.180 nan 0.000 0.516 148 K N 3.547 124.072 120.400 0.208 0.000 2.422 148 K HA 0.627 4.948 4.320 0.001 0.000 0.251 148 K C -1.160 175.423 176.600 -0.028 0.000 0.933 148 K CA -0.903 55.414 56.287 0.050 0.000 0.798 148 K CB 2.331 34.814 32.500 -0.029 0.000 1.238 148 K HN 0.350 nan 8.250 nan 0.000 0.428 149 I N 2.442 122.914 120.570 -0.163 0.000 2.418 149 I HA 0.107 4.278 4.170 0.001 0.000 0.287 149 I C -0.657 175.207 176.117 -0.421 0.000 1.008 149 I CA -0.528 60.525 61.300 -0.410 0.000 1.104 149 I CB 1.754 39.497 38.000 -0.429 0.000 1.264 149 I HN 0.660 nan 8.210 nan 0.000 0.438 150 D N 5.602 125.745 120.400 -0.428 0.000 2.692 150 D HA -0.211 4.430 4.640 0.001 0.000 0.233 150 D C 1.209 177.392 176.300 -0.195 0.000 1.172 150 D CA 1.754 55.586 54.000 -0.279 0.000 0.636 150 D CB -0.736 39.916 40.800 -0.246 0.000 1.028 150 D HN 1.141 nan 8.370 nan 0.000 0.419 151 G N -1.567 107.132 108.800 -0.169 0.000 2.267 151 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 151 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 151 G C 0.490 175.332 174.900 -0.097 0.000 0.998 151 G CA 0.522 45.554 45.100 -0.113 0.000 0.620 151 G HN 0.589 nan 8.290 nan 0.000 0.529 152 S N 0.769 116.397 115.700 -0.121 0.000 2.525 152 S HA 0.492 4.963 4.470 0.001 0.000 0.278 152 S C 0.127 174.691 174.600 -0.061 0.000 1.234 152 S CA -0.443 57.704 58.200 -0.089 0.000 1.058 152 S CB 1.975 65.111 63.200 -0.107 0.000 0.983 152 S HN 0.490 nan 8.310 nan 0.000 0.495 153 E N 1.419 121.604 120.200 -0.025 0.000 2.384 153 E HA 0.158 4.509 4.350 0.001 0.000 0.266 153 E C -0.153 176.462 176.600 0.025 0.000 1.012 153 E CA -0.280 56.128 56.400 0.014 0.000 0.901 153 E CB 0.507 30.217 29.700 0.018 0.000 0.967 153 E HN 0.332 nan 8.360 nan 0.000 0.435 154 R N 2.675 123.219 120.500 0.073 0.000 2.439 154 R HA 0.068 4.409 4.340 0.001 0.000 0.310 154 R C 0.521 176.875 176.300 0.089 0.000 0.955 154 R CA -0.264 55.873 56.100 0.062 0.000 0.853 154 R CB 0.889 31.220 30.300 0.052 0.000 1.171 154 R HN 0.571 nan 8.270 nan 0.000 0.449 155 Q N 2.282 122.115 119.800 0.055 0.000 2.462 155 Q HA 0.162 4.502 4.340 0.001 0.000 0.224 155 Q C -0.459 175.560 176.000 0.032 0.000 0.911 155 Q CA 0.393 56.232 55.803 0.061 0.000 0.925 155 Q CB -0.133 28.637 28.738 0.053 0.000 1.063 155 Q HN 0.437 nan 8.270 nan 0.000 0.572 156 N N 1.442 120.151 118.700 0.014 0.000 2.518 156 N HA 0.325 5.066 4.740 0.001 0.000 0.266 156 N C 0.794 176.287 175.510 -0.029 0.000 1.196 156 N CA 1.448 54.499 53.050 0.001 0.000 0.947 156 N CB 0.874 39.364 38.487 0.005 0.000 1.098 156 N HN 0.536 nan 8.380 nan 0.000 0.450 157 G N -0.437 108.340 108.800 -0.038 0.000 2.157 157 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 157 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 157 G C -0.281 174.542 174.900 -0.128 0.000 0.979 157 G CA 0.039 45.094 45.100 -0.075 0.000 0.650 157 G HN 0.466 nan 8.290 nan 0.000 0.529 158 V N 1.688 121.544 119.914 -0.097 0.000 2.407 158 V HA 0.660 4.780 4.120 0.001 0.000 0.278 158 V C 0.548 176.616 176.094 -0.042 0.000 1.037 158 V CA -0.433 61.800 62.300 -0.110 0.000 0.900 158 V CB 1.551 33.367 31.823 -0.013 0.000 0.983 158 V HN 0.302 nan 8.190 nan 0.000 0.459 159 L N 5.409 126.594 121.223 -0.063 0.000 2.333 159 L HA 0.561 4.901 4.340 0.001 0.000 0.280 159 L C -0.268 176.548 176.870 -0.091 0.000 1.004 159 L CA -0.337 54.473 54.840 -0.049 0.000 0.820 159 L CB 1.755 43.782 42.059 -0.053 0.000 1.247 159 L HN 0.632 nan 8.230 nan 0.000 0.416 160 N N 1.193 119.793 118.700 -0.167 0.000 2.361 160 N HA 0.544 5.285 4.740 0.001 0.000 0.302 160 N C -1.163 173.973 175.510 -0.623 0.000 1.074 160 N CA -0.449 52.312 53.050 -0.481 0.000 0.850 160 N CB 2.210 40.248 38.487 -0.748 0.000 1.228 160 N HN 0.387 nan 8.380 nan 0.000 0.491 161 S N 1.529 116.851 115.700 -0.630 0.000 2.571 161 S HA 0.491 4.962 4.470 0.001 0.000 0.284 161 S C -1.713 172.720 174.600 -0.278 0.000 1.128 161 S CA -0.683 57.337 58.200 -0.300 0.000 0.970 161 S CB 0.675 63.843 63.200 -0.055 0.000 1.039 161 S HN 0.478 nan 8.310 nan 0.000 0.485 162 W N 3.426 124.812 121.300 0.142 0.000 2.632 162 W HA 0.338 4.999 4.660 0.001 0.000 0.328 162 W C 0.506 177.111 176.519 0.143 0.000 1.044 162 W CA -0.835 56.611 57.345 0.168 0.000 1.225 162 W CB 1.599 31.161 29.460 0.171 0.000 1.396 162 W HN 0.743 nan 8.180 nan 0.000 0.499 163 T N -1.010 113.748 114.554 0.339 0.000 2.849 163 T HA 0.187 4.538 4.350 0.001 0.000 0.284 163 T C 0.042 174.884 174.700 0.237 0.000 1.004 163 T CA -0.541 61.687 62.100 0.213 0.000 1.021 163 T CB 1.515 70.446 68.868 0.106 0.000 1.013 163 T HN 0.150 nan 8.240 nan 0.000 0.527 164 D N 0.583 121.070 120.400 0.145 0.000 2.377 164 D HA 0.148 4.789 4.640 0.001 0.000 0.245 164 D C 0.370 176.649 176.300 -0.034 0.000 1.196 164 D CA -0.351 53.726 54.000 0.128 0.000 0.962 164 D CB 0.454 41.302 40.800 0.079 0.000 1.127 164 D HN 0.728 nan 8.370 nan 0.000 0.471 165 Q N 0.872 120.577 119.800 -0.159 0.000 2.286 165 Q HA -0.076 4.265 4.340 0.001 0.000 0.290 165 Q C -0.195 175.624 176.000 -0.302 0.000 1.049 165 Q CA 0.224 55.680 55.803 -0.578 0.000 0.923 165 Q CB 0.501 28.980 28.738 -0.432 0.000 1.183 165 Q HN 0.312 nan 8.270 nan 0.000 0.383 166 D N 1.923 122.128 120.400 -0.324 0.000 2.425 166 D HA -0.052 4.589 4.640 0.001 0.000 0.247 166 D C 0.599 176.821 176.300 -0.131 0.000 1.147 166 D CA 0.400 54.294 54.000 -0.177 0.000 0.879 166 D CB 0.960 41.664 40.800 -0.160 0.000 1.179 166 D HN 0.739 nan 8.370 nan 0.000 0.456 167 S N 3.777 119.428 115.700 -0.082 0.000 2.522 167 S HA -0.065 4.406 4.470 0.001 0.000 0.227 167 S C 1.317 175.886 174.600 -0.052 0.000 0.986 167 S CA 0.361 58.527 58.200 -0.056 0.000 0.929 167 S CB 0.281 63.462 63.200 -0.033 0.000 0.769 167 S HN 0.373 nan 8.310 nan 0.000 0.529 168 K N 1.926 122.291 120.400 -0.059 0.000 2.121 168 K HA 0.083 4.404 4.320 0.001 0.000 0.203 168 K C 1.081 177.646 176.600 -0.059 0.000 1.041 168 K CA 1.544 57.801 56.287 -0.050 0.000 0.969 168 K CB -0.440 32.034 32.500 -0.045 0.000 0.799 168 K HN 0.692 nan 8.250 nan 0.000 0.456 169 D N -1.432 118.923 120.400 -0.075 0.000 2.469 169 D HA 0.111 4.751 4.640 0.001 0.000 0.215 169 D C -0.168 176.066 176.300 -0.110 0.000 1.154 169 D CA -0.058 53.895 54.000 -0.079 0.000 0.832 169 D CB 0.518 41.282 40.800 -0.061 0.000 1.008 169 D HN -0.117 nan 8.370 nan 0.000 0.506 170 S N -0.926 114.692 115.700 -0.137 0.000 3.270 170 S HA -0.201 4.270 4.470 0.001 0.000 0.293 170 S C 0.692 175.173 174.600 -0.198 0.000 1.278 170 S CA 1.205 59.299 58.200 -0.177 0.000 1.038 170 S CB -2.538 60.562 63.200 -0.167 0.000 1.218 170 S HN 0.858 nan 8.310 nan 0.000 0.659 171 T N -1.283 113.160 114.554 -0.186 0.000 2.862 171 T HA 0.721 5.071 4.350 0.001 0.000 0.276 171 T C -0.257 174.187 174.700 -0.427 0.000 0.974 171 T CA -0.512 61.511 62.100 -0.127 0.000 0.966 171 T CB 0.888 69.718 68.868 -0.064 0.000 1.072 171 T HN 0.192 nan 8.240 nan 0.000 0.538 172 Y N -0.940 119.147 120.300 -0.356 0.000 2.562 172 Y HA 0.652 5.202 4.550 0.001 0.000 0.343 172 Y C 0.406 175.774 175.900 -0.886 0.000 1.025 172 Y CA -0.831 56.946 58.100 -0.538 0.000 1.082 172 Y CB 2.750 40.855 38.460 -0.590 0.000 1.264 172 Y HN 0.774 nan 8.280 nan 0.000 0.478 173 S N 2.504 118.056 115.700 -0.247 0.000 2.595 173 S HA 0.706 5.177 4.470 0.001 0.000 0.281 173 S C -1.383 173.389 174.600 0.287 0.000 1.117 173 S CA -0.878 57.318 58.200 -0.006 0.000 0.873 173 S CB 1.987 65.207 63.200 0.034 0.000 1.108 173 S HN 0.649 nan 8.310 nan 0.000 0.477 174 M N 1.977 121.833 119.600 0.425 0.000 2.484 174 M HA 0.591 5.072 4.480 0.001 0.000 0.289 174 M C -1.627 174.791 176.300 0.197 0.000 1.206 174 M CA -0.343 55.114 55.300 0.261 0.000 0.892 174 M CB 2.127 34.910 32.600 0.305 0.000 1.712 174 M HN 0.638 nan 8.290 nan 0.000 0.462 175 S N 1.950 117.676 115.700 0.044 0.000 2.532 175 S HA 0.688 5.158 4.470 0.001 0.000 0.299 175 S C -1.490 173.059 174.600 -0.084 0.000 1.105 175 S CA -0.416 57.829 58.200 0.075 0.000 1.018 175 S CB 1.757 65.059 63.200 0.169 0.000 1.021 175 S HN 0.712 nan 8.310 nan 0.000 0.483 176 S N 3.109 118.800 115.700 -0.015 0.000 2.561 176 S HA 0.716 5.187 4.470 0.001 0.000 0.303 176 S C -1.085 173.639 174.600 0.206 0.000 1.110 176 S CA -0.366 57.894 58.200 0.101 0.000 1.034 176 S CB 1.275 64.618 63.200 0.239 0.000 1.010 176 S HN 0.753 nan 8.310 nan 0.000 0.482 177 T N 4.822 119.403 114.554 0.046 0.000 2.812 177 T HA 0.481 4.832 4.350 0.001 0.000 0.282 177 T C -1.121 173.377 174.700 -0.337 0.000 0.990 177 T CA -0.436 61.601 62.100 -0.105 0.000 0.960 177 T CB 1.206 70.000 68.868 -0.123 0.000 0.948 177 T HN 0.522 nan 8.240 nan 0.000 0.438 178 L N 3.741 124.556 121.223 -0.679 0.000 2.280 178 L HA 0.624 4.965 4.340 0.001 0.000 0.287 178 L C -0.365 176.254 176.870 -0.418 0.000 1.023 178 L CA 0.194 54.572 54.840 -0.770 0.000 0.819 178 L CB 1.048 42.280 42.059 -1.378 0.000 1.212 178 L HN 0.586 nan 8.230 nan 0.000 0.420 179 T N 6.414 120.810 114.554 -0.263 0.000 2.797 179 T HA 0.718 5.069 4.350 0.001 0.000 0.279 179 T C -0.273 174.363 174.700 -0.106 0.000 0.991 179 T CA -0.297 61.700 62.100 -0.170 0.000 0.979 179 T CB 1.006 69.797 68.868 -0.129 0.000 0.943 179 T HN 0.487 nan 8.240 nan 0.000 0.444 180 L N 1.424 122.605 121.223 -0.069 0.000 2.301 180 L HA 0.675 5.016 4.340 0.001 0.000 0.249 180 L C 0.708 177.582 176.870 0.006 0.000 1.069 180 L CA -1.373 53.468 54.840 0.001 0.000 0.865 180 L CB 1.950 44.061 42.059 0.086 0.000 1.467 180 L HN 0.642 nan 8.230 nan 0.000 0.419 181 T N -3.371 111.206 114.554 0.038 0.000 2.874 181 T HA 0.183 4.533 4.350 0.001 0.000 0.281 181 T C 0.753 175.492 174.700 0.066 0.000 0.994 181 T CA -0.536 61.582 62.100 0.031 0.000 1.015 181 T CB 1.527 70.413 68.868 0.031 0.000 1.028 181 T HN 0.702 nan 8.240 nan 0.000 0.523 182 K N 0.469 120.899 120.400 0.051 0.000 2.032 182 K HA -0.192 4.129 4.320 0.001 0.000 0.209 182 K C 1.442 178.117 176.600 0.125 0.000 1.048 182 K CA 1.940 58.283 56.287 0.094 0.000 0.927 182 K CB -0.392 32.141 32.500 0.055 0.000 0.712 182 K HN 0.651 nan 8.250 nan 0.000 0.441 183 D N 0.669 121.111 120.400 0.070 0.000 2.116 183 D HA -0.225 4.416 4.640 0.001 0.000 0.193 183 D C 1.866 178.189 176.300 0.038 0.000 0.998 183 D CA 1.508 55.534 54.000 0.044 0.000 0.836 183 D CB -0.149 40.664 40.800 0.021 0.000 0.951 183 D HN 0.514 nan 8.370 nan 0.000 0.449 184 E N -0.316 119.924 120.200 0.066 0.000 2.047 184 E HA -0.225 4.126 4.350 0.001 0.000 0.191 184 E C 2.237 178.920 176.600 0.138 0.000 0.987 184 E CA 0.587 57.030 56.400 0.073 0.000 0.799 184 E CB -0.330 29.443 29.700 0.121 0.000 0.752 184 E HN 0.292 nan 8.360 nan 0.000 0.449 185 Y N 1.595 121.954 120.300 0.097 0.000 2.193 185 Y HA -0.208 4.343 4.550 0.001 0.000 0.285 185 Y C 1.825 177.821 175.900 0.160 0.000 1.166 185 Y CA 1.986 60.172 58.100 0.144 0.000 1.181 185 Y CB 0.062 38.520 38.460 -0.003 0.000 0.976 185 Y HN 0.084 nan 8.280 nan 0.000 0.520 186 E N 0.119 120.305 120.200 -0.024 0.000 2.358 186 E HA -0.082 4.269 4.350 0.001 0.000 0.195 186 E C 2.080 178.596 176.600 -0.140 0.000 1.010 186 E CA 0.549 56.883 56.400 -0.109 0.000 0.856 186 E CB -0.144 29.564 29.700 0.013 0.000 0.795 186 E HN 0.600 nan 8.360 nan 0.000 0.504 187 R N -0.006 120.381 120.500 -0.188 0.000 2.193 187 R HA 0.013 4.353 4.340 0.001 0.000 0.213 187 R C 0.602 176.617 176.300 -0.475 0.000 1.055 187 R CA 0.624 56.520 56.100 -0.340 0.000 0.995 187 R CB 0.189 30.211 30.300 -0.463 0.000 0.893 187 R HN 0.183 nan 8.270 nan 0.000 0.459 188 H N -1.506 117.530 119.070 -0.057 0.000 2.710 188 H HA 0.185 4.742 4.556 0.001 0.000 0.361 188 H C 0.204 175.456 175.328 -0.127 0.000 1.175 188 H CA -0.626 55.347 56.048 -0.126 0.000 1.206 188 H CB 1.745 31.377 29.762 -0.217 0.000 1.750 188 H HN -0.030 nan 8.280 nan 0.000 0.553 189 N N -0.019 118.649 118.700 -0.054 0.000 2.606 189 N HA -0.008 4.733 4.740 0.001 0.000 0.208 189 N C -0.525 174.908 175.510 -0.128 0.000 1.046 189 N CA 0.120 53.144 53.050 -0.044 0.000 0.891 189 N CB 0.696 39.163 38.487 -0.034 0.000 1.344 189 N HN 0.269 nan 8.380 nan 0.000 0.437 190 S N 0.672 116.176 115.700 -0.327 0.000 2.429 190 S HA 0.383 4.854 4.470 0.001 0.000 0.302 190 S C -1.369 172.843 174.600 -0.647 0.000 1.115 190 S CA -0.394 57.589 58.200 -0.362 0.000 1.095 190 S CB 0.629 63.694 63.200 -0.225 0.000 0.987 190 S HN 0.198 nan 8.310 nan 0.000 0.474 191 Y N 1.248 121.277 120.300 -0.451 0.000 2.341 191 Y HA 0.533 5.084 4.550 0.001 0.000 0.338 191 Y C 0.580 176.343 175.900 -0.228 0.000 0.965 191 Y CA -0.597 57.302 58.100 -0.335 0.000 1.108 191 Y CB 2.044 40.189 38.460 -0.526 0.000 1.180 191 Y HN 0.467 nan 8.280 nan 0.000 0.458 192 T N 2.533 117.130 114.554 0.072 0.000 2.916 192 T HA 0.466 4.817 4.350 0.001 0.000 0.298 192 T C -1.147 173.444 174.700 -0.181 0.000 1.031 192 T CA -0.783 61.295 62.100 -0.036 0.000 0.993 192 T CB 0.612 69.431 68.868 -0.082 0.000 1.045 192 T HN 0.750 nan 8.240 nan 0.000 0.454 193 c N 1.773 120.113 118.600 -0.434 0.000 2.379 193 c HA 0.830 5.401 4.570 0.001 0.000 0.323 193 c C -0.351 173.479 174.090 -0.433 0.000 1.262 193 c CA -0.922 54.910 56.329 -0.828 0.000 1.581 193 c CB 0.152 41.863 42.510 -1.332 0.000 2.221 193 c HN 0.910 nan 8.230 nan 0.000 0.497 194 E N 1.735 121.717 120.200 -0.363 0.000 2.176 194 E HA 0.615 4.965 4.350 0.001 0.000 0.267 194 E C -0.607 175.878 176.600 -0.191 0.000 0.893 194 E CA -0.319 55.953 56.400 -0.214 0.000 0.761 194 E CB 2.168 31.781 29.700 -0.144 0.000 1.133 194 E HN 0.957 nan 8.360 nan 0.000 0.409 195 A N 2.737 125.465 122.820 -0.155 0.000 2.288 195 A HA 0.492 4.813 4.320 0.001 0.000 0.320 195 A C -0.285 177.248 177.584 -0.085 0.000 1.217 195 A CA -0.548 51.408 52.037 -0.135 0.000 0.840 195 A CB 1.071 19.973 19.000 -0.163 0.000 1.179 195 A HN 0.471 nan 8.150 nan 0.000 0.504 196 T N 3.371 117.887 114.554 -0.062 0.000 2.749 196 T HA 0.485 4.836 4.350 0.001 0.000 0.287 196 T C -0.589 174.117 174.700 0.010 0.000 0.970 196 T CA 0.073 62.155 62.100 -0.029 0.000 0.980 196 T CB 0.013 68.861 68.868 -0.034 0.000 0.924 196 T HN 0.694 nan 8.240 nan 0.000 0.456 197 H N 2.140 121.146 119.070 -0.106 0.000 2.930 197 H HA 0.226 4.783 4.556 0.001 0.000 0.371 197 H C 0.598 175.888 175.328 -0.064 0.000 1.169 197 H CA -0.810 55.171 56.048 -0.112 0.000 1.157 197 H CB 1.746 31.420 29.762 -0.146 0.000 1.789 197 H HN 0.564 nan 8.280 nan 0.000 0.547 198 K N 0.433 120.520 120.400 -0.521 0.000 2.360 198 K HA -0.105 4.216 4.320 0.001 0.000 0.201 198 K C 1.278 177.796 176.600 -0.136 0.000 1.046 198 K CA 2.023 58.135 56.287 -0.292 0.000 0.940 198 K CB -0.257 32.056 32.500 -0.312 0.000 0.748 198 K HN 0.465 nan 8.250 nan 0.000 0.465 199 T N -2.774 111.763 114.554 -0.028 0.000 3.163 199 T HA 0.029 4.380 4.350 0.001 0.000 0.260 199 T C 0.504 175.253 174.700 0.081 0.000 1.156 199 T CA 0.104 62.273 62.100 0.115 0.000 1.072 199 T CB -0.066 68.974 68.868 0.286 0.000 0.937 199 T HN 0.182 nan 8.240 nan 0.000 0.528 200 S N 0.030 115.760 115.700 0.049 0.000 2.533 200 S HA 0.455 4.926 4.470 0.001 0.000 0.271 200 S C 1.022 175.625 174.600 0.004 0.000 1.143 200 S CA -0.116 58.101 58.200 0.029 0.000 0.891 200 S CB 1.670 64.891 63.200 0.035 0.000 1.105 200 S HN 0.366 nan 8.310 nan 0.000 0.468 201 T N 0.703 115.256 114.554 -0.001 0.000 2.857 201 T HA 0.093 4.444 4.350 0.001 0.000 0.266 201 T C 1.011 175.703 174.700 -0.013 0.000 1.048 201 T CA 0.984 63.078 62.100 -0.010 0.000 1.139 201 T CB -0.544 68.318 68.868 -0.009 0.000 0.874 201 T HN 0.828 nan 8.240 nan 0.000 0.455 202 S N 2.951 118.645 115.700 -0.010 0.000 2.541 202 S HA 0.562 5.033 4.470 0.001 0.000 0.283 202 S C -2.718 171.872 174.600 -0.017 0.000 1.196 202 S CA -1.691 56.500 58.200 -0.015 0.000 1.062 202 S CB 1.253 64.445 63.200 -0.014 0.000 1.009 202 S HN 0.225 nan 8.310 nan 0.000 0.502 203 P HA 0.249 nan 4.420 nan 0.000 0.272 203 P C -0.562 176.714 177.300 -0.041 0.000 1.223 203 P CA -0.443 62.635 63.100 -0.037 0.000 0.784 203 P CB 0.451 32.121 31.700 -0.050 0.000 0.923 204 I N 1.633 122.173 120.570 -0.050 0.000 2.396 204 I HA 0.140 4.311 4.170 0.001 0.000 0.289 204 I C 0.171 176.243 176.117 -0.075 0.000 1.056 204 I CA -0.503 60.766 61.300 -0.052 0.000 1.365 204 I CB 0.958 38.926 38.000 -0.053 0.000 1.407 204 I HN 0.007 nan 8.210 nan 0.000 0.509 205 V N 7.421 127.296 119.914 -0.065 0.000 2.409 205 V HA 0.422 4.543 4.120 0.001 0.000 0.291 205 V C -0.062 175.992 176.094 -0.067 0.000 1.020 205 V CA -0.787 61.465 62.300 -0.079 0.000 0.848 205 V CB 1.682 33.466 31.823 -0.065 0.000 0.990 205 V HN 0.549 nan 8.190 nan 0.000 0.430 206 K N 2.531 122.880 120.400 -0.085 0.000 2.324 206 K HA 0.811 5.132 4.320 0.001 0.000 0.253 206 K C -0.569 176.016 176.600 -0.026 0.000 0.932 206 K CA -0.293 55.964 56.287 -0.050 0.000 0.799 206 K CB 2.208 34.671 32.500 -0.062 0.000 1.154 206 K HN 0.704 nan 8.250 nan 0.000 0.425 207 S N 1.914 117.634 115.700 0.034 0.000 2.671 207 S HA 0.851 5.322 4.470 0.001 0.000 0.277 207 S C -1.867 172.845 174.600 0.187 0.000 1.165 207 S CA -0.710 57.522 58.200 0.054 0.000 0.822 207 S CB 0.797 63.983 63.200 -0.024 0.000 1.150 207 S HN 0.460 nan 8.310 nan 0.000 0.479 208 F N 0.416 120.426 119.950 0.100 0.000 2.719 208 F HA 0.682 5.209 4.527 0.001 0.000 0.309 208 F C -1.083 174.812 175.800 0.157 0.000 1.138 208 F CA -0.944 57.119 58.000 0.106 0.000 0.943 208 F CB 0.547 39.608 39.000 0.102 0.000 1.304 208 F HN 0.480 nan 8.300 nan 0.000 0.445 209 N N 0.000 118.875 118.700 0.292 0.000 1.763 209 N HA 0.000 4.741 4.740 0.001 0.000 0.220 209 N CA 0.000 53.164 53.050 0.189 0.000 0.885 209 N CB 0.000 38.547 38.487 0.101 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667