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 2c5q_1_F DATA FIRST_RESID 2 DATA SEQUENCE SDLQKLQRFS TCDISDGLLN VYNIPTGGYF PNLTAISPPQ NSSIVGTAYT DATA SEQUENCE VLFAPIDDPR PAVNYIDSVP PNSILVLALE PHLQSQFHPF IKITQAMYGG DATA SEQUENCE LMSTRAQYLK SNGTVVFGRI RDVDEHRTLN HPVFAYGVGS CAPKAVVKAV DATA SEQUENCE GTNVQLKILT SDGVTQTIXP GDYIAGDNNG IVRIPVQETD ISKLVTYIEK DATA SEQUENCE SIEVDLLVSE DIKNGIPAKQ AQNDRRSVLK K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.561 174.600 -0.065 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 3 D N 1.336 121.693 120.400 -0.072 0.000 2.133 3 D HA -0.107 4.536 4.640 0.005 0.000 0.192 3 D C 1.887 177.999 176.300 -0.312 0.000 1.001 3 D CA 1.791 55.675 54.000 -0.194 0.000 0.844 3 D CB -0.329 40.323 40.800 -0.247 0.000 0.944 3 D HN 0.543 nan 8.370 nan 0.000 0.447 4 L N 0.286 121.351 121.223 -0.263 0.000 2.046 4 L HA -0.217 4.125 4.340 0.005 0.000 0.208 4 L C 2.673 179.437 176.870 -0.178 0.000 1.077 4 L CA 1.206 55.909 54.840 -0.227 0.000 0.747 4 L CB -0.425 41.584 42.059 -0.084 0.000 0.896 4 L HN 0.099 nan 8.230 nan 0.000 0.432 5 Q N 0.390 120.108 119.800 -0.138 0.000 2.084 5 Q HA -0.239 4.104 4.340 0.005 0.000 0.202 5 Q C 2.188 178.065 176.000 -0.204 0.000 0.978 5 Q CA 1.638 57.360 55.803 -0.135 0.000 0.844 5 Q CB 0.124 28.805 28.738 -0.095 0.000 0.898 5 Q HN 0.401 nan 8.270 nan 0.000 0.426 6 K N 0.054 120.323 120.400 -0.219 0.000 2.057 6 K HA -0.121 4.202 4.320 0.005 0.000 0.207 6 K C 2.119 178.382 176.600 -0.562 0.000 1.049 6 K CA 1.290 57.389 56.287 -0.314 0.000 0.931 6 K CB -0.116 32.280 32.500 -0.174 0.000 0.714 6 K HN 0.273 nan 8.250 nan 0.000 0.440 7 L N 0.868 121.871 121.223 -0.367 0.000 2.201 7 L HA -0.167 4.176 4.340 0.005 0.000 0.212 7 L C 2.561 179.259 176.870 -0.287 0.000 1.105 7 L CA 0.718 55.388 54.840 -0.284 0.000 0.775 7 L CB -0.309 41.653 42.059 -0.162 0.000 0.913 7 L HN 0.179 nan 8.230 nan 0.000 0.440 8 Q N 0.960 120.603 119.800 -0.261 0.000 2.297 8 Q HA -0.193 4.150 4.340 0.005 0.000 0.208 8 Q C 2.050 177.925 176.000 -0.209 0.000 0.981 8 Q CA 1.516 57.214 55.803 -0.176 0.000 0.876 8 Q CB -0.072 28.584 28.738 -0.135 0.000 0.921 8 Q HN 0.362 nan 8.270 nan 0.000 0.446 9 R N -1.310 118.938 120.500 -0.421 0.000 2.235 9 R HA 0.082 4.425 4.340 0.005 0.000 0.213 9 R C -0.158 176.046 176.300 -0.161 0.000 1.059 9 R CA 0.252 56.124 56.100 -0.379 0.000 0.997 9 R CB 0.133 30.079 30.300 -0.589 0.000 0.884 9 R HN 0.161 nan 8.270 nan 0.000 0.462 10 F N 0.489 120.437 119.950 -0.003 0.000 2.480 10 F HA 0.234 4.764 4.527 0.005 0.000 0.329 10 F C 0.949 176.758 175.800 0.014 0.000 1.091 10 F CA -1.479 56.525 58.000 0.006 0.000 0.972 10 F CB 1.464 40.469 39.000 0.010 0.000 1.150 10 F HN -0.084 nan 8.300 nan 0.000 0.467 11 S N -0.369 115.465 115.700 0.224 0.000 2.584 11 S HA 0.016 4.489 4.470 0.005 0.000 0.270 11 S C 1.220 175.898 174.600 0.130 0.000 1.346 11 S CA -0.068 58.214 58.200 0.136 0.000 1.018 11 S CB 1.206 64.461 63.200 0.092 0.000 0.899 11 S HN 0.835 nan 8.310 nan 0.000 0.542 12 T N -0.979 113.638 114.554 0.105 0.000 2.881 12 T HA -0.143 4.210 4.350 0.005 0.000 0.270 12 T C 1.854 176.599 174.700 0.074 0.000 1.068 12 T CA 1.357 63.519 62.100 0.103 0.000 1.131 12 T CB -1.394 67.545 68.868 0.118 0.000 0.871 12 T HN 0.702 nan 8.240 nan 0.000 0.479 13 C N 2.016 121.344 119.300 0.045 0.000 2.425 13 C HA -0.034 4.429 4.460 0.005 0.000 0.277 13 C C 2.672 177.665 174.990 0.006 0.000 1.280 13 C CA 0.469 59.492 59.018 0.008 0.000 1.744 13 C CB -1.001 26.738 27.740 -0.003 0.000 1.989 13 C HN 0.569 nan 8.230 nan 0.000 0.491 14 D N 1.096 121.499 120.400 0.004 0.000 2.097 14 D HA -0.058 4.585 4.640 0.005 0.000 0.197 14 D C 1.945 178.204 176.300 -0.068 0.000 0.984 14 D CA 1.133 55.094 54.000 -0.064 0.000 0.826 14 D CB -0.408 40.319 40.800 -0.121 0.000 0.973 14 D HN 0.459 nan 8.370 nan 0.000 0.460 15 I N 0.977 121.545 120.570 -0.002 0.000 2.208 15 I HA -0.249 3.924 4.170 0.005 0.000 0.245 15 I C 2.402 178.555 176.117 0.059 0.000 1.097 15 I CA 0.855 62.181 61.300 0.043 0.000 1.363 15 I CB -0.192 37.881 38.000 0.121 0.000 1.051 15 I HN -0.125 nan 8.210 nan 0.000 0.413 16 S N 0.331 116.065 115.700 0.058 0.000 2.382 16 S HA -0.189 4.284 4.470 0.005 0.000 0.228 16 S C 1.574 176.198 174.600 0.040 0.000 1.027 16 S CA 1.335 59.567 58.200 0.053 0.000 0.991 16 S CB -0.344 62.873 63.200 0.028 0.000 0.823 16 S HN 0.431 nan 8.310 nan 0.000 0.469 17 D N 1.226 121.650 120.400 0.040 0.000 2.123 17 D HA -0.070 4.573 4.640 0.005 0.000 0.196 17 D C 2.109 178.475 176.300 0.111 0.000 0.992 17 D CA 1.328 55.376 54.000 0.081 0.000 0.833 17 D CB -0.790 40.065 40.800 0.092 0.000 0.954 17 D HN 0.470 nan 8.370 nan 0.000 0.455 18 G N 0.543 109.406 108.800 0.105 0.000 2.404 18 G HA2 -0.161 3.802 3.960 0.005 0.000 0.215 18 G HA3 -0.161 3.802 3.960 0.005 0.000 0.215 18 G C 1.802 176.699 174.900 -0.005 0.000 1.174 18 G CA 0.198 45.330 45.100 0.054 0.000 0.780 18 G HN 0.246 nan 8.290 nan 0.000 0.537 19 L N -0.251 121.020 121.223 0.079 0.000 2.083 19 L HA -0.043 4.300 4.340 0.005 0.000 0.209 19 L C 2.702 179.614 176.870 0.070 0.000 1.083 19 L CA 0.545 55.461 54.840 0.126 0.000 0.752 19 L CB -0.411 41.711 42.059 0.104 0.000 0.899 19 L HN 0.239 nan 8.230 nan 0.000 0.433 20 L N -0.070 121.164 121.223 0.017 0.000 2.005 20 L HA -0.162 4.180 4.340 0.005 0.000 0.207 20 L C 2.199 179.027 176.870 -0.070 0.000 1.072 20 L CA 1.881 56.715 54.840 -0.010 0.000 0.744 20 L CB -0.702 41.353 42.059 -0.006 0.000 0.895 20 L HN 0.239 nan 8.230 nan 0.000 0.433 21 N N -1.011 117.594 118.700 -0.157 0.000 2.290 21 N HA -0.032 4.710 4.740 0.005 0.000 0.179 21 N C 1.738 176.998 175.510 -0.417 0.000 1.016 21 N CA 1.470 54.353 53.050 -0.278 0.000 0.871 21 N CB 0.120 38.411 38.487 -0.326 0.000 0.987 21 N HN 0.284 nan 8.380 nan 0.000 0.431 22 V N -0.195 119.407 119.914 -0.521 0.000 2.446 22 V HA -0.090 4.033 4.120 0.005 0.000 0.244 22 V C 0.967 176.687 176.094 -0.623 0.000 1.039 22 V CA 1.259 63.192 62.300 -0.612 0.000 1.045 22 V CB -0.410 31.018 31.823 -0.657 0.000 0.681 22 V HN 0.230 nan 8.190 nan 0.000 0.459 23 Y N -0.648 119.576 120.300 -0.127 0.000 2.531 23 Y HA 0.337 4.890 4.550 0.005 0.000 0.249 23 Y C 1.179 177.044 175.900 -0.058 0.000 1.168 23 Y CA -0.220 57.837 58.100 -0.072 0.000 1.226 23 Y CB 0.037 38.471 38.460 -0.044 0.000 1.177 23 Y HN 0.325 nan 8.280 nan 0.000 0.527 24 N N 1.303 120.012 118.700 0.014 0.000 2.721 24 N HA -0.231 4.512 4.740 0.005 0.000 0.249 24 N C -0.963 174.565 175.510 0.030 0.000 1.072 24 N CA 0.435 53.487 53.050 0.004 0.000 0.710 24 N CB -1.337 37.148 38.487 -0.005 0.000 0.993 24 N HN 0.411 nan 8.380 nan 0.000 0.547 25 I N 0.877 121.476 120.570 0.049 0.000 2.291 25 I HA 0.157 4.330 4.170 0.005 0.000 0.292 25 I C -0.968 175.159 176.117 0.017 0.000 1.064 25 I CA -1.925 59.398 61.300 0.038 0.000 1.269 25 I CB 1.128 39.160 38.000 0.053 0.000 1.418 25 I HN 0.021 nan 8.210 nan 0.000 0.485 26 P HA -0.147 nan 4.420 nan 0.000 0.218 26 P C 1.302 178.600 177.300 -0.004 0.000 1.149 26 P CA 1.375 64.473 63.100 -0.003 0.000 0.817 26 P CB -0.098 31.596 31.700 -0.009 0.000 0.785 27 T N -5.192 109.360 114.554 -0.003 0.000 3.129 27 T HA 0.294 4.647 4.350 0.005 0.000 0.251 27 T C 1.507 176.229 174.700 0.037 0.000 1.117 27 T CA 0.484 62.588 62.100 0.006 0.000 1.034 27 T CB -1.179 67.677 68.868 -0.019 0.000 0.968 27 T HN 0.239 nan 8.240 nan 0.000 0.526 28 G N 1.186 110.007 108.800 0.036 0.000 2.225 28 G HA2 0.041 4.004 3.960 0.005 0.000 0.267 28 G HA3 0.041 4.004 3.960 0.005 0.000 0.267 28 G C 1.077 176.042 174.900 0.108 0.000 1.024 28 G CA 0.355 45.491 45.100 0.060 0.000 0.784 28 G HN 1.776 nan 8.290 nan 0.000 0.507 29 G N -1.928 106.933 108.800 0.102 0.000 2.153 29 G HA2 -0.278 3.685 3.960 0.005 0.000 0.252 29 G HA3 -0.278 3.685 3.960 0.005 0.000 0.252 29 G C 0.334 175.383 174.900 0.248 0.000 0.994 29 G CA 0.883 46.079 45.100 0.160 0.000 0.698 29 G HN 1.798 nan 8.290 nan 0.000 0.521 30 Y N -0.499 119.805 120.300 0.006 0.000 2.346 30 Y HA 0.537 5.090 4.550 0.005 0.000 0.330 30 Y C -0.094 175.729 175.900 -0.129 0.000 1.178 30 Y CA -0.730 57.389 58.100 0.031 0.000 1.331 30 Y CB 0.420 38.873 38.460 -0.012 0.000 1.253 30 Y HN 0.015 nan 8.280 nan 0.000 0.529 31 F N 7.555 127.177 119.950 -0.547 0.000 2.366 31 F HA 0.368 4.898 4.527 0.005 0.000 0.366 31 F C -2.148 173.200 175.800 -0.754 0.000 1.096 31 F CA -2.531 55.222 58.000 -0.411 0.000 1.060 31 F CB 0.898 39.842 39.000 -0.092 0.000 1.282 31 F HN 0.360 nan 8.300 nan 0.000 0.450 32 P HA 0.253 nan 4.420 nan 0.000 0.278 32 P C -0.674 176.528 177.300 -0.163 0.000 1.258 32 P CA -0.260 62.609 63.100 -0.384 0.000 0.811 32 P CB 1.055 32.726 31.700 -0.048 0.000 1.063 33 N N -2.253 116.422 118.700 -0.042 0.000 2.901 33 N HA -0.148 4.595 4.740 0.005 0.000 0.248 33 N C -0.619 174.973 175.510 0.138 0.000 1.044 33 N CA 0.062 53.108 53.050 -0.006 0.000 0.847 33 N CB -1.970 36.226 38.487 -0.485 0.000 1.127 33 N HN 0.327 nan 8.380 nan 0.000 0.562 34 L N 0.845 122.112 121.223 0.073 0.000 2.312 34 L HA 0.471 4.814 4.340 0.005 0.000 0.281 34 L C 0.526 177.492 176.870 0.161 0.000 1.070 34 L CA -0.196 54.678 54.840 0.057 0.000 0.805 34 L CB 1.427 43.409 42.059 -0.128 0.000 1.174 34 L HN -0.012 nan 8.230 nan 0.000 0.434 35 T N 1.733 116.362 114.554 0.126 0.000 2.824 35 T HA 0.459 4.812 4.350 0.005 0.000 0.280 35 T C 0.161 174.792 174.700 -0.115 0.000 0.995 35 T CA -0.543 61.596 62.100 0.067 0.000 1.009 35 T CB 1.646 70.555 68.868 0.069 0.000 0.955 35 T HN 0.641 nan 8.240 nan 0.000 0.452 36 A N 4.208 126.840 122.820 -0.313 0.000 2.915 36 A HA 0.297 4.620 4.320 0.005 0.000 0.292 36 A C 1.467 178.814 177.584 -0.394 0.000 1.632 36 A CA -0.405 51.158 52.037 -0.791 0.000 1.337 36 A CB -0.835 17.643 19.000 -0.869 0.000 1.111 36 A HN 0.782 nan 8.150 nan 0.000 0.569 37 I N 0.788 121.177 120.570 -0.300 0.000 2.226 37 I HA -0.078 4.095 4.170 0.005 0.000 0.245 37 I C 1.433 177.474 176.117 -0.127 0.000 1.100 37 I CA 1.462 62.672 61.300 -0.149 0.000 1.374 37 I CB -0.804 37.137 38.000 -0.099 0.000 1.057 37 I HN 0.489 nan 8.210 nan 0.000 0.413 38 S N 3.014 118.605 115.700 -0.181 0.000 2.667 38 S HA 0.416 4.889 4.470 0.005 0.000 0.304 38 S C -2.475 172.005 174.600 -0.200 0.000 1.135 38 S CA -1.475 56.661 58.200 -0.106 0.000 1.125 38 S CB 1.028 64.227 63.200 -0.001 0.000 0.996 38 S HN -0.067 nan 8.310 nan 0.000 0.474 39 P HA 0.394 nan 4.420 nan 0.000 0.276 39 P C -2.829 174.411 177.300 -0.101 0.000 1.244 39 P CA -1.782 61.198 63.100 -0.200 0.000 0.801 39 P CB -0.382 31.241 31.700 -0.128 0.000 1.006 40 P HA 0.065 nan 4.420 nan 0.000 0.267 40 P C 0.747 178.052 177.300 0.009 0.000 1.201 40 P CA 0.342 63.449 63.100 0.010 0.000 0.775 40 P CB 0.277 32.022 31.700 0.074 0.000 0.854 41 Q N 0.774 120.584 119.800 0.017 0.000 2.354 41 Q HA 0.092 4.435 4.340 0.005 0.000 0.203 41 Q C 0.716 176.727 176.000 0.018 0.000 0.933 41 Q CA 1.071 56.884 55.803 0.018 0.000 0.901 41 Q CB 0.008 28.760 28.738 0.023 0.000 1.007 41 Q HN 0.465 nan 8.270 nan 0.000 0.495 42 N N -1.608 117.105 118.700 0.021 0.000 2.645 42 N HA 0.085 4.828 4.740 0.005 0.000 0.308 42 N C 0.950 176.477 175.510 0.029 0.000 1.335 42 N CA 0.636 53.698 53.050 0.020 0.000 0.909 42 N CB 0.606 39.102 38.487 0.015 0.000 1.109 42 N HN 0.088 nan 8.380 nan 0.000 0.555 43 S N -0.594 115.124 115.700 0.029 0.000 2.387 43 S HA -0.034 4.439 4.470 0.005 0.000 0.226 43 S C 0.954 175.591 174.600 0.061 0.000 1.026 43 S CA 0.590 58.815 58.200 0.041 0.000 0.972 43 S CB -0.186 63.035 63.200 0.035 0.000 0.814 43 S HN 0.632 nan 8.310 nan 0.000 0.477 44 S N 0.656 116.389 115.700 0.056 0.000 2.615 44 S HA 0.695 5.167 4.470 0.005 0.000 0.269 44 S C -0.892 173.742 174.600 0.056 0.000 1.161 44 S CA -1.133 57.111 58.200 0.073 0.000 0.817 44 S CB 1.027 64.262 63.200 0.059 0.000 1.131 44 S HN 0.750 nan 8.310 nan 0.000 0.467 45 I N -0.608 119.998 120.570 0.060 0.000 2.562 45 I HA 0.958 5.131 4.170 0.005 0.000 0.301 45 I C -1.258 174.855 176.117 -0.006 0.000 1.003 45 I CA -1.224 60.093 61.300 0.029 0.000 1.127 45 I CB 1.796 39.826 38.000 0.050 0.000 1.304 45 I HN 0.496 nan 8.210 nan 0.000 0.446 46 V N 3.516 123.426 119.914 -0.007 0.000 2.971 46 V HA 0.981 5.103 4.120 0.005 0.000 0.309 46 V C 0.209 176.315 176.094 0.020 0.000 1.130 46 V CA -0.224 62.073 62.300 -0.005 0.000 0.964 46 V CB 1.559 33.365 31.823 -0.028 0.000 1.029 46 V HN 1.215 nan 8.190 nan 0.000 0.427 47 G N 1.011 109.847 108.800 0.059 0.000 2.550 47 G HA2 0.641 4.604 3.960 0.005 0.000 0.293 47 G HA3 0.641 4.604 3.960 0.005 0.000 0.293 47 G C -0.769 174.223 174.900 0.154 0.000 1.402 47 G CA 0.010 45.167 45.100 0.095 0.000 0.784 47 G HN 0.845 nan 8.290 nan 0.000 0.482 48 T N -1.102 113.531 114.554 0.132 0.000 2.845 48 T HA 0.658 5.011 4.350 0.005 0.000 0.288 48 T C 0.553 175.278 174.700 0.040 0.000 0.980 48 T CA 0.282 62.423 62.100 0.068 0.000 1.071 48 T CB 1.557 70.447 68.868 0.037 0.000 0.941 48 T HN 1.593 nan 8.240 nan 0.000 0.487 49 A N 3.243 126.057 122.820 -0.010 0.000 2.491 49 A HA 0.333 4.656 4.320 0.005 0.000 0.261 49 A C -0.472 177.158 177.584 0.076 0.000 1.101 49 A CA -0.487 51.550 52.037 0.001 0.000 0.772 49 A CB -0.536 18.422 19.000 -0.070 0.000 1.043 49 A HN 0.989 nan 8.150 nan 0.000 0.501 50 Y N 3.747 124.035 120.300 -0.021 0.000 2.478 50 Y HA 0.433 4.986 4.550 0.005 0.000 0.329 50 Y C 0.644 176.543 175.900 -0.002 0.000 0.967 50 Y CA -0.412 57.690 58.100 0.003 0.000 1.255 50 Y CB 0.845 39.331 38.460 0.042 0.000 1.103 50 Y HN 0.762 nan 8.280 nan 0.000 0.497 51 T N 2.441 116.819 114.554 -0.292 0.000 2.909 51 T HA 0.698 5.051 4.350 0.005 0.000 0.286 51 T C -0.735 173.726 174.700 -0.398 0.000 1.002 51 T CA -0.684 61.251 62.100 -0.275 0.000 1.074 51 T CB 1.736 70.499 68.868 -0.175 0.000 0.984 51 T HN 0.337 nan 8.240 nan 0.000 0.495 52 V N 3.231 122.976 119.914 -0.280 0.000 2.612 52 V HA 0.488 4.611 4.120 0.005 0.000 0.301 52 V C -0.804 175.230 176.094 -0.100 0.000 1.059 52 V CA -0.940 61.196 62.300 -0.274 0.000 0.886 52 V CB 1.503 33.084 31.823 -0.403 0.000 1.007 52 V HN 0.950 nan 8.190 nan 0.000 0.426 53 L N 5.071 126.230 121.223 -0.107 0.000 2.309 53 L HA 0.748 5.091 4.340 0.005 0.000 0.282 53 L C -1.079 175.779 176.870 -0.021 0.000 1.036 53 L CA 0.136 54.974 54.840 -0.004 0.000 0.806 53 L CB 1.191 43.224 42.059 -0.043 0.000 1.220 53 L HN 0.479 nan 8.230 nan 0.000 0.429 54 F N 3.570 123.473 119.950 -0.079 0.000 2.522 54 F HA 0.837 5.367 4.527 0.004 0.000 0.324 54 F C 0.336 176.122 175.800 -0.023 0.000 1.077 54 F CA -0.253 57.721 58.000 -0.045 0.000 0.944 54 F CB 2.089 41.063 39.000 -0.043 0.000 1.175 54 F HN 0.682 nan 8.300 nan 0.000 0.468 55 A N 2.857 125.770 122.820 0.155 0.000 2.569 55 A HA 0.833 5.155 4.320 0.005 0.000 0.290 55 A C -2.986 174.671 177.584 0.123 0.000 1.136 55 A CA -2.061 50.048 52.037 0.119 0.000 0.710 55 A CB 1.462 20.512 19.000 0.083 0.000 1.303 55 A HN 0.391 nan 8.150 nan 0.000 0.413 56 P HA 0.068 nan 4.420 nan 0.000 0.267 56 P C 1.338 178.689 177.300 0.086 0.000 1.200 56 P CA -0.285 62.883 63.100 0.113 0.000 0.772 56 P CB 0.273 32.054 31.700 0.135 0.000 0.855 57 I N -0.020 120.597 120.570 0.078 0.000 2.454 57 I HA -0.171 4.002 4.170 0.005 0.000 0.254 57 I C 0.547 176.691 176.117 0.045 0.000 1.156 57 I CA 1.930 63.266 61.300 0.059 0.000 1.433 57 I CB -1.455 36.580 38.000 0.058 0.000 1.082 57 I HN 0.159 nan 8.210 nan 0.000 0.432 58 D N 1.553 121.981 120.400 0.047 0.000 2.349 58 D HA -0.015 4.628 4.640 0.005 0.000 0.224 58 D C 0.704 177.022 176.300 0.031 0.000 1.029 58 D CA 0.304 54.325 54.000 0.035 0.000 0.879 58 D CB -0.360 40.460 40.800 0.034 0.000 0.906 58 D HN 0.489 nan 8.370 nan 0.000 0.528 59 D N 1.138 121.561 120.400 0.038 0.000 2.443 59 D HA -0.028 4.615 4.640 0.005 0.000 0.239 59 D C -1.333 174.978 176.300 0.018 0.000 1.136 59 D CA -1.250 52.769 54.000 0.031 0.000 0.879 59 D CB 1.940 42.764 40.800 0.041 0.000 1.195 59 D HN -0.010 nan 8.370 nan 0.000 0.443 60 P HA -0.057 nan 4.420 nan 0.000 0.226 60 P C 0.136 177.438 177.300 0.003 0.000 1.153 60 P CA 0.528 63.632 63.100 0.007 0.000 0.777 60 P CB 0.300 32.002 31.700 0.004 0.000 0.794 61 R N 1.820 122.321 120.500 0.002 0.000 2.489 61 R HA 0.197 4.540 4.340 0.005 0.000 0.287 61 R C -1.920 174.375 176.300 -0.008 0.000 1.053 61 R CA -1.534 54.563 56.100 -0.005 0.000 1.036 61 R CB -0.410 29.884 30.300 -0.010 0.000 0.966 61 R HN 0.201 nan 8.270 nan 0.000 0.432 62 P HA 0.023 nan 4.420 nan 0.000 0.272 62 P C -0.731 176.557 177.300 -0.021 0.000 1.223 62 P CA -0.279 62.815 63.100 -0.010 0.000 0.784 62 P CB 0.696 32.392 31.700 -0.007 0.000 0.923 63 A N 2.128 124.937 122.820 -0.019 0.000 2.498 63 A HA 0.376 4.699 4.320 0.005 0.000 0.239 63 A C 0.483 178.051 177.584 -0.026 0.000 1.068 63 A CA -0.094 51.925 52.037 -0.031 0.000 0.766 63 A CB -0.428 18.565 19.000 -0.012 0.000 1.003 63 A HN 0.481 nan 8.150 nan 0.000 0.497 64 V N 0.658 120.550 119.914 -0.036 0.000 2.815 64 V HA 0.622 4.745 4.120 0.005 0.000 0.314 64 V C -0.101 176.011 176.094 0.030 0.000 1.064 64 V CA -1.134 61.164 62.300 -0.004 0.000 0.952 64 V CB 1.953 33.774 31.823 -0.003 0.000 1.020 64 V HN 0.823 nan 8.190 nan 0.000 0.439 65 N N 2.448 121.164 118.700 0.027 0.000 2.602 65 N HA 0.238 4.981 4.740 0.005 0.000 0.238 65 N C 0.282 175.813 175.510 0.035 0.000 1.084 65 N CA -0.367 52.678 53.050 -0.009 0.000 0.952 65 N CB 0.192 38.662 38.487 -0.027 0.000 1.244 65 N HN 0.920 nan 8.380 nan 0.000 0.512 66 Y N 2.461 122.794 120.300 0.055 0.000 2.337 66 Y HA 0.147 4.699 4.550 0.004 0.000 0.293 66 Y C 1.701 177.749 175.900 0.247 0.000 1.123 66 Y CA 0.226 58.411 58.100 0.142 0.000 1.201 66 Y CB -0.304 38.193 38.460 0.061 0.000 1.011 66 Y HN 0.332 nan 8.280 nan 0.000 0.545 67 I N 1.512 121.741 120.570 -0.568 0.000 2.394 67 I HA -0.198 3.975 4.170 0.005 0.000 0.251 67 I C 1.250 177.325 176.117 -0.071 0.000 1.136 67 I CA 1.442 62.545 61.300 -0.327 0.000 1.425 67 I CB -0.434 37.285 38.000 -0.469 0.000 1.079 67 I HN 0.198 nan 8.210 nan 0.000 0.425 68 D N -0.474 119.880 120.400 -0.076 0.000 2.349 68 D HA 0.060 4.703 4.640 0.005 0.000 0.224 68 D C 1.357 177.650 176.300 -0.012 0.000 1.029 68 D CA 0.541 54.517 54.000 -0.040 0.000 0.879 68 D CB 0.250 41.019 40.800 -0.052 0.000 0.906 68 D HN 0.249 nan 8.370 nan 0.000 0.528 69 S N -0.208 115.499 115.700 0.011 0.000 2.663 69 S HA 0.121 4.594 4.470 0.005 0.000 0.243 69 S C 0.438 174.883 174.600 -0.259 0.000 1.009 69 S CA -0.393 57.784 58.200 -0.039 0.000 0.988 69 S CB 1.319 64.551 63.200 0.052 0.000 0.896 69 S HN -0.065 nan 8.310 nan 0.000 0.502 70 V N 4.907 124.689 119.914 -0.221 0.000 2.557 70 V HA 0.096 4.219 4.120 0.005 0.000 0.301 70 V C -2.145 173.738 176.094 -0.352 0.000 1.026 70 V CA -0.987 61.053 62.300 -0.433 0.000 1.137 70 V CB -0.168 31.643 31.823 -0.021 0.000 0.917 70 V HN 0.209 nan 8.190 nan 0.000 0.484 71 P HA 0.301 nan 4.420 nan 0.000 0.276 71 P C -2.621 174.624 177.300 -0.092 0.000 1.244 71 P CA -1.955 61.018 63.100 -0.211 0.000 0.801 71 P CB 0.035 31.620 31.700 -0.191 0.000 1.006 72 P HA 0.007 nan 4.420 nan 0.000 0.271 72 P C -0.313 176.988 177.300 0.002 0.000 1.218 72 P CA 0.298 63.387 63.100 -0.018 0.000 0.780 72 P CB -0.067 31.619 31.700 -0.022 0.000 0.901 73 N N -1.819 116.895 118.700 0.024 0.000 2.800 73 N HA -0.163 4.580 4.740 0.005 0.000 0.250 73 N C -0.054 175.487 175.510 0.053 0.000 1.078 73 N CA 0.765 53.837 53.050 0.037 0.000 0.804 73 N CB -1.508 36.998 38.487 0.031 0.000 1.135 73 N HN 0.656 nan 8.380 nan 0.000 0.565 74 S N -0.138 115.594 115.700 0.052 0.000 2.632 74 S HA 0.595 5.068 4.470 0.005 0.000 0.267 74 S C 0.181 174.833 174.600 0.086 0.000 1.276 74 S CA -0.731 57.514 58.200 0.074 0.000 0.998 74 S CB 1.524 64.769 63.200 0.075 0.000 0.953 74 S HN 0.142 nan 8.310 nan 0.000 0.547 75 I N 2.241 122.859 120.570 0.079 0.000 2.339 75 I HA 0.307 4.480 4.170 0.005 0.000 0.290 75 I C -0.264 175.910 176.117 0.095 0.000 0.994 75 I CA -0.845 60.488 61.300 0.055 0.000 1.191 75 I CB 1.071 39.062 38.000 -0.014 0.000 1.343 75 I HN 0.680 nan 8.210 nan 0.000 0.458 76 L N 8.987 130.289 121.223 0.131 0.000 2.361 76 L HA 0.315 4.657 4.340 0.005 0.000 0.278 76 L C -0.459 176.411 176.870 -0.000 0.000 1.113 76 L CA 0.339 55.284 54.840 0.176 0.000 0.849 76 L CB 0.763 42.981 42.059 0.266 0.000 1.155 76 L HN 0.308 nan 8.230 nan 0.000 0.452 77 V N 6.768 126.657 119.914 -0.041 0.000 2.443 77 V HA 0.430 4.553 4.120 0.005 0.000 0.293 77 V C -0.450 175.586 176.094 -0.096 0.000 1.021 77 V CA -0.612 61.636 62.300 -0.088 0.000 0.848 77 V CB 1.396 33.178 31.823 -0.067 0.000 0.998 77 V HN 0.513 nan 8.190 nan 0.000 0.424 78 L N 4.341 125.502 121.223 -0.104 0.000 2.317 78 L HA 0.954 5.297 4.340 0.005 0.000 0.281 78 L C 0.249 177.120 176.870 0.001 0.000 1.024 78 L CA -0.061 54.726 54.840 -0.087 0.000 0.810 78 L CB 1.655 43.590 42.059 -0.207 0.000 1.240 78 L HN 0.846 nan 8.230 nan 0.000 0.427 79 A N 3.252 126.087 122.820 0.025 0.000 2.587 79 A HA 0.852 5.175 4.320 0.005 0.000 0.293 79 A C -1.190 176.415 177.584 0.035 0.000 1.087 79 A CA -0.584 51.461 52.037 0.014 0.000 0.692 79 A CB 1.090 20.038 19.000 -0.086 0.000 1.291 79 A HN 0.544 nan 8.150 nan 0.000 0.407 80 L N 0.863 122.088 121.223 0.004 0.000 2.416 80 L HA 0.371 4.714 4.340 0.005 0.000 0.262 80 L C 0.637 177.501 176.870 -0.011 0.000 1.093 80 L CA -0.661 54.189 54.840 0.016 0.000 0.801 80 L CB 0.680 42.721 42.059 -0.030 0.000 1.191 80 L HN 0.762 nan 8.230 nan 0.000 0.459 81 E N 1.411 121.602 120.200 -0.015 0.000 2.437 81 E HA -0.049 4.304 4.350 0.005 0.000 0.263 81 E C -1.687 174.883 176.600 -0.049 0.000 1.030 81 E CA -1.198 55.198 56.400 -0.007 0.000 0.934 81 E CB 0.296 30.039 29.700 0.071 0.000 0.943 81 E HN 0.363 nan 8.360 nan 0.000 0.444 82 P HA -0.231 nan 4.420 nan 0.000 0.217 82 P C 1.096 178.408 177.300 0.019 0.000 1.148 82 P CA 1.309 64.410 63.100 0.002 0.000 0.828 82 P CB -0.074 31.636 31.700 0.016 0.000 0.783 83 H N -0.655 118.422 119.070 0.011 0.000 2.521 83 H HA 0.005 4.564 4.556 0.004 0.000 0.286 83 H C 1.263 176.605 175.328 0.023 0.000 1.034 83 H CA 0.840 56.897 56.048 0.015 0.000 1.278 83 H CB -0.852 28.919 29.762 0.014 0.000 1.386 83 H HN 0.202 nan 8.280 nan 0.000 0.567 84 L N 0.920 121.901 121.223 -0.403 0.000 2.628 84 L HA 0.168 4.511 4.340 0.005 0.000 0.229 84 L C 0.455 177.272 176.870 -0.089 0.000 1.137 84 L CA -0.058 54.621 54.840 -0.268 0.000 0.909 84 L CB 0.221 42.087 42.059 -0.322 0.000 1.137 84 L HN 0.191 nan 8.230 nan 0.000 0.470 85 Q N -0.557 119.216 119.800 -0.044 0.000 2.195 85 Q HA 0.509 4.852 4.340 0.005 0.000 0.250 85 Q C -0.391 175.615 176.000 0.010 0.000 0.988 85 Q CA -0.305 55.507 55.803 0.014 0.000 0.911 85 Q CB 2.354 31.111 28.738 0.032 0.000 1.258 85 Q HN 0.005 nan 8.270 nan 0.000 0.475 86 S N -0.649 115.061 115.700 0.017 0.000 2.546 86 S HA 0.174 4.647 4.470 0.005 0.000 0.274 86 S C -0.420 174.154 174.600 -0.043 0.000 1.121 86 S CA -0.495 57.694 58.200 -0.017 0.000 0.887 86 S CB 1.528 64.728 63.200 -0.001 0.000 1.094 86 S HN 0.603 nan 8.310 nan 0.000 0.474 87 Q N 1.379 121.026 119.800 -0.254 0.000 2.436 87 Q HA 0.253 4.596 4.340 0.005 0.000 0.209 87 Q C -0.772 174.935 176.000 -0.489 0.000 0.965 87 Q CA 1.136 56.680 55.803 -0.431 0.000 0.910 87 Q CB -0.106 28.206 28.738 -0.710 0.000 0.980 87 Q HN 0.581 nan 8.270 nan 0.000 0.491 88 F N -1.425 118.556 119.950 0.053 0.000 2.522 88 F HA 0.288 4.817 4.527 0.004 0.000 0.324 88 F C 0.103 175.453 175.800 -0.750 0.000 1.077 88 F CA -2.069 55.839 58.000 -0.153 0.000 0.944 88 F CB 0.759 39.696 39.000 -0.105 0.000 1.175 88 F HN -0.103 nan 8.300 nan 0.000 0.468 89 H N 4.204 122.616 119.070 -1.096 0.000 3.094 89 H HA 0.069 4.628 4.556 0.005 0.000 0.320 89 H C -1.470 173.493 175.328 -0.608 0.000 1.000 89 H CA -0.867 54.317 56.048 -1.440 0.000 1.413 89 H CB 0.909 30.227 29.762 -0.740 0.000 1.405 89 H HN 0.329 nan 8.280 nan 0.000 0.586 90 P HA 0.027 nan 4.420 nan 0.000 0.249 90 P C -0.195 176.645 177.300 -0.768 0.000 1.229 90 P CA 0.308 62.793 63.100 -1.025 0.000 0.788 90 P CB 0.170 31.594 31.700 -0.461 0.000 1.072 91 F N -1.704 118.022 119.950 -0.373 0.000 2.517 91 F HA -0.212 4.318 4.527 0.005 0.000 0.434 91 F C 0.842 176.495 175.800 -0.246 0.000 0.564 91 F CA 0.274 57.992 58.000 -0.472 0.000 1.414 91 F CB -1.429 36.841 39.000 -1.217 0.000 2.009 91 F HN 0.031 nan 8.300 nan 0.000 0.274 92 I N -1.825 118.724 120.570 -0.035 0.000 2.994 92 I HA 0.454 4.627 4.170 0.005 0.000 0.306 92 I C 0.116 176.222 176.117 -0.020 0.000 1.195 92 I CA -1.218 60.094 61.300 0.020 0.000 1.001 92 I CB 2.081 40.128 38.000 0.078 0.000 1.244 92 I HN 0.061 nan 8.210 nan 0.000 0.437 93 K N 3.251 123.644 120.400 -0.013 0.000 2.387 93 K HA 0.420 4.743 4.320 0.005 0.000 0.198 93 K C 0.271 176.870 176.600 -0.003 0.000 1.022 93 K CA 0.128 56.410 56.287 -0.008 0.000 1.128 93 K CB 0.137 32.637 32.500 -0.000 0.000 0.853 93 K HN 0.679 nan 8.250 nan 0.000 0.523 94 I N -2.620 117.949 120.570 -0.003 0.000 2.648 94 I HA 0.289 4.462 4.170 0.005 0.000 0.304 94 I C 1.076 177.197 176.117 0.006 0.000 1.009 94 I CA -0.801 60.502 61.300 0.005 0.000 1.114 94 I CB 1.914 39.918 38.000 0.007 0.000 1.293 94 I HN -0.136 nan 8.210 nan 0.000 0.449 95 T N -0.077 114.484 114.554 0.013 0.000 3.057 95 T HA 0.167 4.520 4.350 0.005 0.000 0.254 95 T C 0.758 175.472 174.700 0.022 0.000 1.094 95 T CA 0.060 62.170 62.100 0.016 0.000 1.088 95 T CB -0.170 68.709 68.868 0.018 0.000 0.934 95 T HN 0.705 nan 8.240 nan 0.000 0.497 96 Q N 1.776 121.590 119.800 0.024 0.000 2.392 96 Q HA 0.614 4.956 4.340 0.005 0.000 0.262 96 Q C 0.128 176.143 176.000 0.026 0.000 1.003 96 Q CA 0.127 55.949 55.803 0.031 0.000 0.888 96 Q CB 0.522 29.283 28.738 0.038 0.000 1.260 96 Q HN 0.582 nan 8.270 nan 0.000 0.435 97 A N 2.121 124.965 122.820 0.040 0.000 2.351 97 A HA 0.288 4.611 4.320 0.005 0.000 0.257 97 A C 0.069 177.673 177.584 0.034 0.000 1.087 97 A CA -0.213 51.851 52.037 0.045 0.000 0.798 97 A CB 0.326 19.373 19.000 0.078 0.000 1.033 97 A HN 0.948 nan 8.150 nan 0.000 0.488 98 M N -0.036 119.562 119.600 -0.004 0.000 2.333 98 M HA 0.231 4.714 4.480 0.005 0.000 0.257 98 M C -0.777 175.622 176.300 0.164 0.000 1.078 98 M CA 0.693 55.942 55.300 -0.085 0.000 1.005 98 M CB 0.389 32.683 32.600 -0.510 0.000 1.444 98 M HN 0.676 nan 8.290 nan 0.000 0.496 99 Y N -0.475 119.860 120.300 0.059 0.000 2.376 99 Y HA 0.560 5.113 4.550 0.004 0.000 0.321 99 Y C -0.742 175.268 175.900 0.183 0.000 1.189 99 Y CA -1.005 57.187 58.100 0.155 0.000 1.069 99 Y CB 0.833 39.356 38.460 0.104 0.000 1.292 99 Y HN -0.017 nan 8.280 nan 0.000 0.430 100 G N 1.508 110.228 108.800 -0.133 0.000 3.211 100 G HA2 0.446 4.408 3.960 0.005 0.000 0.262 100 G HA3 0.446 4.408 3.960 0.005 0.000 0.262 100 G C 0.573 175.348 174.900 -0.209 0.000 1.352 100 G CA -0.473 44.601 45.100 -0.043 0.000 1.004 100 G HN 1.048 nan 8.290 nan 0.000 0.559 101 G N -0.650 107.989 108.800 -0.268 0.000 2.422 101 G HA2 -0.056 3.907 3.960 0.005 0.000 0.218 101 G HA3 -0.056 3.907 3.960 0.005 0.000 0.218 101 G C 1.647 176.397 174.900 -0.250 0.000 1.140 101 G CA 0.655 45.500 45.100 -0.425 0.000 0.775 101 G HN 0.349 nan 8.290 nan 0.000 0.545 102 L N 0.197 121.307 121.223 -0.188 0.000 2.141 102 L HA -0.035 4.308 4.340 0.005 0.000 0.209 102 L C 3.008 179.783 176.870 -0.158 0.000 1.094 102 L CA 0.442 55.194 54.840 -0.146 0.000 0.763 102 L CB -0.331 41.660 42.059 -0.113 0.000 0.908 102 L HN 0.130 nan 8.230 nan 0.000 0.437 103 M N -0.690 118.772 119.600 -0.229 0.000 2.086 103 M HA -0.166 4.317 4.480 0.005 0.000 0.261 103 M C 2.521 178.735 176.300 -0.142 0.000 1.067 103 M CA 1.566 56.722 55.300 -0.240 0.000 1.116 103 M CB -1.279 31.052 32.600 -0.448 0.000 1.348 103 M HN 0.116 nan 8.290 nan 0.000 0.407 104 S N 0.355 115.963 115.700 -0.153 0.000 2.383 104 S HA -0.119 4.354 4.470 0.005 0.000 0.229 104 S C 1.972 176.511 174.600 -0.101 0.000 1.030 104 S CA 1.759 60.006 58.200 0.078 0.000 1.002 104 S CB -0.381 63.040 63.200 0.368 0.000 0.829 104 S HN 0.526 nan 8.310 nan 0.000 0.467 105 T N 1.517 116.016 114.554 -0.092 0.000 2.746 105 T HA -0.117 4.236 4.350 0.005 0.000 0.267 105 T C 1.939 176.612 174.700 -0.045 0.000 1.039 105 T CA 1.550 63.605 62.100 -0.076 0.000 1.142 105 T CB -0.210 68.611 68.868 -0.078 0.000 0.866 105 T HN 0.230 nan 8.240 nan 0.000 0.444 106 R N 1.705 122.174 120.500 -0.052 0.000 2.062 106 R HA 0.218 4.561 4.340 0.005 0.000 0.229 106 R C 2.421 178.746 176.300 0.042 0.000 1.128 106 R CA 1.601 57.691 56.100 -0.017 0.000 0.960 106 R CB -1.071 29.194 30.300 -0.058 0.000 0.855 106 R HN 0.303 nan 8.270 nan 0.000 0.432 107 A N 0.442 123.279 122.820 0.028 0.000 1.908 107 A HA -0.237 4.086 4.320 0.005 0.000 0.218 107 A C 2.161 179.734 177.584 -0.019 0.000 1.181 107 A CA 1.730 53.810 52.037 0.071 0.000 0.627 107 A CB -0.691 18.441 19.000 0.220 0.000 0.818 107 A HN 0.603 nan 8.150 nan 0.000 0.445 108 Q N -2.071 117.594 119.800 -0.225 0.000 2.079 108 Q HA -0.215 4.128 4.340 0.005 0.000 0.200 108 Q C 1.928 177.915 176.000 -0.021 0.000 0.974 108 Q CA 1.719 57.393 55.803 -0.216 0.000 0.840 108 Q CB -0.334 28.177 28.738 -0.377 0.000 0.898 108 Q HN 0.745 nan 8.270 nan 0.000 0.430 109 Y N 0.795 121.043 120.300 -0.087 0.000 2.193 109 Y HA -0.209 4.344 4.550 0.005 0.000 0.285 109 Y C 1.537 177.416 175.900 -0.034 0.000 1.166 109 Y CA 1.602 59.672 58.100 -0.050 0.000 1.181 109 Y CB 0.032 38.461 38.460 -0.051 0.000 0.976 109 Y HN 0.135 nan 8.280 nan 0.000 0.520 110 L N 0.371 121.657 121.223 0.106 0.000 2.599 110 L HA -0.043 4.300 4.340 0.005 0.000 0.230 110 L C 0.657 177.518 176.870 -0.015 0.000 1.141 110 L CA 0.754 55.618 54.840 0.040 0.000 0.877 110 L CB -0.326 41.770 42.059 0.061 0.000 1.009 110 L HN 0.193 nan 8.230 nan 0.000 0.447 111 K N -0.792 119.599 120.400 -0.016 0.000 3.291 111 K HA -0.151 4.172 4.320 0.005 0.000 0.290 111 K C 0.445 177.077 176.600 0.053 0.000 1.235 111 K CA 0.402 56.690 56.287 0.002 0.000 0.848 111 K CB -1.840 30.638 32.500 -0.037 0.000 1.295 111 K HN 0.259 nan 8.250 nan 0.000 0.497 112 S N 0.447 116.207 115.700 0.100 0.000 2.572 112 S HA 0.158 4.631 4.470 0.005 0.000 0.279 112 S C 1.129 175.861 174.600 0.220 0.000 1.341 112 S CA -0.447 57.846 58.200 0.155 0.000 1.043 112 S CB 0.571 63.899 63.200 0.213 0.000 0.887 112 S HN 0.273 nan 8.310 nan 0.000 0.516 113 N N 1.913 120.696 118.700 0.138 0.000 2.463 113 N HA 0.240 4.983 4.740 0.005 0.000 0.181 113 N C 0.602 176.108 175.510 -0.007 0.000 1.078 113 N CA 0.794 53.894 53.050 0.082 0.000 0.902 113 N CB 0.268 38.782 38.487 0.045 0.000 0.970 113 N HN 0.769 nan 8.380 nan 0.000 0.451 114 G N -1.649 107.139 108.800 -0.021 0.000 2.321 114 G HA2 0.266 4.229 3.960 0.005 0.000 0.298 114 G HA3 0.266 4.229 3.960 0.005 0.000 0.298 114 G C -1.643 173.236 174.900 -0.036 0.000 1.385 114 G CA -0.700 44.277 45.100 -0.204 0.000 0.856 114 G HN -0.060 nan 8.290 nan 0.000 0.584 115 T N -0.304 114.202 114.554 -0.079 0.000 2.876 115 T HA 0.649 5.002 4.350 0.005 0.000 0.289 115 T C -0.757 173.843 174.700 -0.167 0.000 1.014 115 T CA -0.474 61.556 62.100 -0.117 0.000 0.986 115 T CB 1.972 70.698 68.868 -0.238 0.000 1.021 115 T HN 0.815 nan 8.240 nan 0.000 0.458 116 V N 3.286 123.052 119.914 -0.247 0.000 2.407 116 V HA 0.483 4.606 4.120 0.005 0.000 0.291 116 V C -0.503 175.314 176.094 -0.463 0.000 1.018 116 V CA -0.737 61.346 62.300 -0.362 0.000 0.842 116 V CB 1.721 33.281 31.823 -0.439 0.000 0.996 116 V HN 0.735 nan 8.190 nan 0.000 0.426 117 V N 5.407 125.007 119.914 -0.524 0.000 2.357 117 V HA 0.411 4.534 4.120 0.005 0.000 0.284 117 V C -0.264 175.453 176.094 -0.628 0.000 1.018 117 V CA -0.390 61.625 62.300 -0.476 0.000 0.841 117 V CB 1.274 32.862 31.823 -0.391 0.000 0.991 117 V HN 0.740 nan 8.190 nan 0.000 0.437 118 F N 4.602 124.277 119.950 -0.459 0.000 2.659 118 F HA 0.601 5.130 4.527 0.004 0.000 0.360 118 F C 1.202 176.839 175.800 -0.272 0.000 1.218 118 F CA 0.611 58.222 58.000 -0.649 0.000 1.317 118 F CB 0.169 38.924 39.000 -0.409 0.000 1.697 118 F HN 0.731 nan 8.300 nan 0.000 0.637 119 G N 0.632 109.374 108.800 -0.097 0.000 2.356 119 G HA2 0.341 4.303 3.960 0.005 0.000 0.281 119 G HA3 0.341 4.303 3.960 0.005 0.000 0.281 119 G C -1.343 173.570 174.900 0.021 0.000 1.246 119 G CA -1.247 43.894 45.100 0.069 0.000 0.889 119 G HN 0.124 nan 8.290 nan 0.000 0.486 120 R N 0.134 120.635 120.500 0.001 0.000 2.540 120 R HA 0.669 5.012 4.340 0.005 0.000 0.287 120 R C -0.008 176.306 176.300 0.024 0.000 0.980 120 R CA -0.771 55.341 56.100 0.020 0.000 0.966 120 R CB 1.886 32.206 30.300 0.033 0.000 1.106 120 R HN 0.665 nan 8.270 nan 0.000 0.480 121 I N -0.865 119.738 120.570 0.054 0.000 2.797 121 I HA 0.607 4.779 4.170 0.005 0.000 0.307 121 I C -0.427 175.781 176.117 0.151 0.000 1.033 121 I CA -1.116 60.265 61.300 0.135 0.000 1.071 121 I CB 1.845 39.910 38.000 0.109 0.000 1.255 121 I HN 0.732 nan 8.210 nan 0.000 0.445 122 R N 1.495 122.122 120.500 0.211 0.000 2.919 122 R HA 0.547 4.890 4.340 0.005 0.000 0.260 122 R C -1.151 175.278 176.300 0.214 0.000 1.067 122 R CA -0.439 55.763 56.100 0.169 0.000 1.003 122 R CB 1.020 31.380 30.300 0.100 0.000 1.192 122 R HN 0.640 nan 8.270 nan 0.000 0.488 123 D N 0.072 120.532 120.400 0.100 0.000 2.739 123 D HA -0.121 4.522 4.640 0.005 0.000 0.240 123 D C 1.028 177.358 176.300 0.050 0.000 1.114 123 D CA 0.691 54.693 54.000 0.004 0.000 0.695 123 D CB -1.439 39.280 40.800 -0.135 0.000 1.078 123 D HN 0.387 nan 8.370 nan 0.000 0.434 124 V N 0.320 120.327 119.914 0.155 0.000 2.282 124 V HA -0.299 3.824 4.120 0.005 0.000 0.249 124 V C 2.134 178.308 176.094 0.132 0.000 1.057 124 V CA 2.297 64.724 62.300 0.211 0.000 1.032 124 V CB -0.101 31.792 31.823 0.116 0.000 0.645 124 V HN 0.274 nan 8.190 nan 0.000 0.447 125 D N -0.881 119.550 120.400 0.051 0.000 2.219 125 D HA -0.151 4.492 4.640 0.005 0.000 0.205 125 D C 2.130 178.426 176.300 -0.007 0.000 0.970 125 D CA 1.194 55.208 54.000 0.025 0.000 0.851 125 D CB -0.056 40.750 40.800 0.010 0.000 0.943 125 D HN 0.634 nan 8.370 nan 0.000 0.488 126 E N -0.118 120.034 120.200 -0.080 0.000 2.047 126 E HA -0.179 4.174 4.350 0.005 0.000 0.191 126 E C 1.777 178.302 176.600 -0.126 0.000 0.987 126 E CA 0.891 57.203 56.400 -0.146 0.000 0.799 126 E CB 0.036 29.586 29.700 -0.250 0.000 0.752 126 E HN 0.415 nan 8.360 nan 0.000 0.449 127 H N -0.154 118.949 119.070 0.055 0.000 2.319 127 H HA -0.096 4.463 4.556 0.005 0.000 0.297 127 H C 2.314 177.688 175.328 0.077 0.000 1.097 127 H CA 1.927 58.033 56.048 0.096 0.000 1.285 127 H CB -0.042 29.791 29.762 0.118 0.000 1.368 127 H HN 0.064 nan 8.280 nan 0.000 0.495 128 R N -0.200 120.395 120.500 0.158 0.000 2.081 128 R HA -0.095 4.248 4.340 0.005 0.000 0.235 128 R C 2.312 178.650 176.300 0.063 0.000 1.131 128 R CA 1.800 57.953 56.100 0.090 0.000 0.960 128 R CB -0.361 29.976 30.300 0.061 0.000 0.856 128 R HN 0.295 nan 8.270 nan 0.000 0.436 129 T N 1.572 116.152 114.554 0.043 0.000 2.788 129 T HA -0.066 4.287 4.350 0.005 0.000 0.268 129 T C 1.750 176.473 174.700 0.039 0.000 1.044 129 T CA 0.969 63.086 62.100 0.028 0.000 1.139 129 T CB -0.070 68.803 68.868 0.008 0.000 0.867 129 T HN 0.141 nan 8.240 nan 0.000 0.454 130 L N 0.908 122.164 121.223 0.055 0.000 2.465 130 L HA 0.049 4.392 4.340 0.005 0.000 0.224 130 L C 0.584 177.521 176.870 0.111 0.000 1.145 130 L CA 0.170 55.054 54.840 0.074 0.000 0.834 130 L CB -0.530 41.580 42.059 0.085 0.000 0.944 130 L HN 0.282 nan 8.230 nan 0.000 0.451 131 N N -0.324 118.441 118.700 0.108 0.000 2.725 131 N HA -0.256 4.487 4.740 0.005 0.000 0.249 131 N C -0.043 175.561 175.510 0.157 0.000 1.103 131 N CA 0.817 53.929 53.050 0.103 0.000 0.707 131 N CB -1.732 36.799 38.487 0.072 0.000 1.043 131 N HN 0.438 nan 8.380 nan 0.000 0.553 132 H N 0.774 119.900 119.070 0.093 0.000 2.552 132 H HA 0.383 4.942 4.556 0.005 0.000 0.311 132 H C -2.325 173.064 175.328 0.102 0.000 1.071 132 H CA -1.683 54.434 56.048 0.114 0.000 1.307 132 H CB 0.941 30.802 29.762 0.165 0.000 1.416 132 H HN -0.033 nan 8.280 nan 0.000 0.464 133 P HA 0.052 nan 4.420 nan 0.000 0.271 133 P C -1.039 176.142 177.300 -0.197 0.000 1.226 133 P CA 0.001 62.986 63.100 -0.191 0.000 0.765 133 P CB 0.772 32.413 31.700 -0.099 0.000 0.835 134 V N 5.117 124.923 119.914 -0.180 0.000 2.569 134 V HA 0.407 4.530 4.120 0.005 0.000 0.301 134 V C -0.503 175.428 176.094 -0.271 0.000 1.044 134 V CA -0.390 61.809 62.300 -0.168 0.000 0.874 134 V CB 1.288 32.978 31.823 -0.222 0.000 1.002 134 V HN 0.343 nan 8.190 nan 0.000 0.424 135 F N 2.841 122.644 119.950 -0.245 0.000 2.450 135 F HA 0.890 5.420 4.527 0.005 0.000 0.332 135 F C 0.514 176.113 175.800 -0.334 0.000 1.093 135 F CA -0.284 57.566 58.000 -0.249 0.000 1.003 135 F CB 2.099 40.934 39.000 -0.274 0.000 1.151 135 F HN 0.660 nan 8.300 nan 0.000 0.474 136 A N 1.645 124.391 122.820 -0.124 0.000 2.610 136 A HA 0.497 4.820 4.320 0.005 0.000 0.291 136 A C -0.892 176.653 177.584 -0.065 0.000 1.086 136 A CA -0.644 51.271 52.037 -0.204 0.000 0.677 136 A CB 0.444 19.356 19.000 -0.147 0.000 1.278 136 A HN 0.614 nan 8.150 nan 0.000 0.414 137 Y N 0.568 120.820 120.300 -0.080 0.000 2.293 137 Y HA 0.291 4.844 4.550 0.004 0.000 0.291 137 Y C 1.728 177.651 175.900 0.039 0.000 1.137 137 Y CA 1.299 59.412 58.100 0.022 0.000 1.202 137 Y CB -0.186 38.324 38.460 0.083 0.000 0.990 137 Y HN 1.088 nan 8.280 nan 0.000 0.537 138 G N -1.645 107.251 108.800 0.161 0.000 2.494 138 G HA2 0.477 4.440 3.960 0.005 0.000 0.308 138 G HA3 0.477 4.440 3.960 0.005 0.000 0.308 138 G C -1.677 173.265 174.900 0.070 0.000 1.263 138 G CA -0.168 44.997 45.100 0.108 0.000 0.840 138 G HN 0.167 nan 8.290 nan 0.000 0.479 139 V N -2.524 117.431 119.914 0.069 0.000 3.074 139 V HA 1.075 5.197 4.120 0.005 0.000 0.314 139 V C 0.241 176.370 176.094 0.059 0.000 1.117 139 V CA 0.043 62.382 62.300 0.065 0.000 1.014 139 V CB 1.480 33.344 31.823 0.068 0.000 1.057 139 V HN 2.097 nan 8.190 nan 0.000 0.438 140 G N 0.233 109.070 108.800 0.062 0.000 2.708 140 G HA2 0.569 4.532 3.960 0.005 0.000 0.289 140 G HA3 0.569 4.532 3.960 0.005 0.000 0.289 140 G C 0.102 175.035 174.900 0.055 0.000 1.416 140 G CA 0.069 45.200 45.100 0.053 0.000 0.829 140 G HN 1.623 nan 8.290 nan 0.000 0.480 141 S N -2.307 113.420 115.700 0.045 0.000 2.505 141 S HA 0.213 4.685 4.470 0.005 0.000 0.216 141 S C 0.679 175.303 174.600 0.039 0.000 1.018 141 S CA 0.157 58.381 58.200 0.040 0.000 0.911 141 S CB -0.070 63.149 63.200 0.032 0.000 0.818 141 S HN 0.844 nan 8.310 nan 0.000 0.497 142 C N 2.383 121.708 119.300 0.041 0.000 2.456 142 C HA 0.862 5.325 4.460 0.005 0.000 0.325 142 C C 0.694 175.713 174.990 0.049 0.000 1.217 142 C CA -0.614 58.428 59.018 0.040 0.000 1.687 142 C CB 0.512 28.274 27.740 0.036 0.000 2.270 142 C HN 0.697 nan 8.230 nan 0.000 0.499 143 A N 6.113 128.963 122.820 0.050 0.000 2.366 143 A HA 0.502 4.825 4.320 0.005 0.000 0.249 143 A C -1.441 176.187 177.584 0.074 0.000 1.084 143 A CA -0.655 51.421 52.037 0.065 0.000 0.794 143 A CB 0.072 19.107 19.000 0.058 0.000 1.034 143 A HN 0.809 nan 8.150 nan 0.000 0.491 144 P HA -0.014 nan 4.420 nan 0.000 0.249 144 P C 0.650 178.017 177.300 0.111 0.000 1.229 144 P CA 0.492 63.659 63.100 0.111 0.000 0.788 144 P CB -0.009 31.790 31.700 0.164 0.000 1.072 145 K N -0.001 120.457 120.400 0.096 0.000 2.283 145 K HA 0.036 4.359 4.320 0.005 0.000 0.202 145 K C 1.843 178.485 176.600 0.070 0.000 1.048 145 K CA 1.175 57.514 56.287 0.086 0.000 0.948 145 K CB -0.722 31.819 32.500 0.069 0.000 0.742 145 K HN -0.074 nan 8.250 nan 0.000 0.458 146 A N 1.241 124.098 122.820 0.061 0.000 2.167 146 A HA 0.057 4.380 4.320 0.005 0.000 0.214 146 A C 2.004 179.622 177.584 0.057 0.000 1.151 146 A CA 0.986 53.054 52.037 0.052 0.000 0.735 146 A CB -0.170 18.856 19.000 0.043 0.000 0.802 146 A HN 0.301 nan 8.150 nan 0.000 0.467 147 V N -3.905 116.051 119.914 0.070 0.000 3.159 147 V HA 0.415 4.538 4.120 0.005 0.000 0.234 147 V C 0.528 176.678 176.094 0.095 0.000 1.313 147 V CA 0.523 62.867 62.300 0.073 0.000 1.271 147 V CB -0.247 31.613 31.823 0.062 0.000 1.053 147 V HN 0.603 nan 8.190 nan 0.000 0.476 148 V N -0.250 119.741 119.914 0.128 0.000 3.114 148 V HA 0.823 4.946 4.120 0.005 0.000 0.308 148 V C -1.192 175.044 176.094 0.237 0.000 1.168 148 V CA -0.635 61.776 62.300 0.186 0.000 1.015 148 V CB 1.940 33.898 31.823 0.225 0.000 1.050 148 V HN 0.876 nan 8.190 nan 0.000 0.433 149 K N 1.964 122.485 120.400 0.201 0.000 2.508 149 K HA 0.904 5.227 4.320 0.005 0.000 0.260 149 K C -0.589 175.828 176.600 -0.305 0.000 0.949 149 K CA -0.422 55.889 56.287 0.041 0.000 0.834 149 K CB 2.438 34.943 32.500 0.008 0.000 1.365 149 K HN 1.466 nan 8.250 nan 0.000 0.437 150 A N 1.375 123.753 122.820 -0.736 0.000 2.450 150 A HA 0.335 4.658 4.320 0.005 0.000 0.255 150 A C 0.747 178.113 177.584 -0.365 0.000 1.096 150 A CA -0.184 51.274 52.037 -0.965 0.000 0.778 150 A CB -0.022 18.481 19.000 -0.828 0.000 1.031 150 A HN 0.895 nan 8.150 nan 0.000 0.494 151 V N 0.429 120.178 119.914 -0.274 0.000 3.556 151 V HA 0.623 4.746 4.120 0.005 0.000 0.287 151 V C 0.628 176.661 176.094 -0.101 0.000 1.422 151 V CA 0.514 62.737 62.300 -0.130 0.000 1.038 151 V CB -0.281 31.498 31.823 -0.073 0.000 0.850 151 V HN 1.386 nan 8.190 nan 0.000 0.437 152 G N 0.414 109.136 108.800 -0.131 0.000 2.732 152 G HA2 0.589 4.552 3.960 0.005 0.000 0.296 152 G HA3 0.589 4.552 3.960 0.005 0.000 0.296 152 G C -0.837 173.984 174.900 -0.131 0.000 1.448 152 G CA 0.178 45.220 45.100 -0.097 0.000 0.911 152 G HN 0.526 nan 8.290 nan 0.000 0.528 153 T N -0.943 113.548 114.554 -0.105 0.000 2.907 153 T HA 0.557 4.910 4.350 0.005 0.000 0.292 153 T C 0.196 174.827 174.700 -0.116 0.000 1.043 153 T CA -0.681 61.313 62.100 -0.176 0.000 1.003 153 T CB 1.707 70.498 68.868 -0.129 0.000 1.084 153 T HN 0.863 nan 8.240 nan 0.000 0.483 154 N N -0.380 118.221 118.700 -0.165 0.000 2.738 154 N HA -0.134 4.609 4.740 0.005 0.000 0.249 154 N C 0.014 175.487 175.510 -0.061 0.000 1.047 154 N CA 1.028 54.039 53.050 -0.065 0.000 0.707 154 N CB -1.816 36.687 38.487 0.026 0.000 0.937 154 N HN 1.057 nan 8.380 nan 0.000 0.545 155 V N -3.048 116.813 119.914 -0.088 0.000 3.019 155 V HA 0.485 4.608 4.120 0.005 0.000 0.317 155 V C 0.639 176.686 176.094 -0.078 0.000 1.094 155 V CA -1.045 61.213 62.300 -0.070 0.000 1.000 155 V CB 2.282 34.065 31.823 -0.067 0.000 1.060 155 V HN 0.221 nan 8.190 nan 0.000 0.443 156 Q N 1.199 120.960 119.800 -0.064 0.000 2.330 156 Q HA 0.401 4.744 4.340 0.005 0.000 0.279 156 Q C -1.281 174.671 176.000 -0.080 0.000 1.024 156 Q CA -0.101 55.660 55.803 -0.069 0.000 0.900 156 Q CB 0.708 29.415 28.738 -0.052 0.000 1.221 156 Q HN 0.766 nan 8.270 nan 0.000 0.396 157 L N 4.006 125.167 121.223 -0.102 0.000 2.329 157 L HA 0.508 4.851 4.340 0.005 0.000 0.279 157 L C -0.474 176.323 176.870 -0.122 0.000 1.014 157 L CA -0.709 54.056 54.840 -0.125 0.000 0.814 157 L CB 1.737 43.686 42.059 -0.182 0.000 1.257 157 L HN 0.542 nan 8.230 nan 0.000 0.424 158 K N 4.151 124.485 120.400 -0.110 0.000 2.235 158 K HA 0.579 4.902 4.320 0.005 0.000 0.266 158 K C -1.111 175.407 176.600 -0.137 0.000 0.980 158 K CA -0.629 55.603 56.287 -0.091 0.000 0.849 158 K CB 2.032 34.497 32.500 -0.057 0.000 1.098 158 K HN 0.339 nan 8.250 nan 0.000 0.445 159 I N 4.540 125.027 120.570 -0.138 0.000 2.382 159 I HA 0.152 4.325 4.170 0.005 0.000 0.285 159 I C -0.478 175.570 176.117 -0.114 0.000 1.007 159 I CA -1.021 60.160 61.300 -0.199 0.000 1.142 159 I CB 1.026 38.829 38.000 -0.328 0.000 1.289 159 I HN 0.484 nan 8.210 nan 0.000 0.453 160 L N 8.350 129.525 121.223 -0.080 0.000 2.385 160 L HA 0.302 4.645 4.340 0.005 0.000 0.281 160 L C 0.782 177.609 176.870 -0.072 0.000 1.106 160 L CA 0.531 55.330 54.840 -0.068 0.000 0.856 160 L CB 0.333 42.365 42.059 -0.044 0.000 1.186 160 L HN 0.814 nan 8.230 nan 0.000 0.453 161 T N 0.453 114.941 114.554 -0.109 0.000 2.923 161 T HA 0.377 4.730 4.350 0.005 0.000 0.281 161 T C 1.118 175.747 174.700 -0.119 0.000 0.995 161 T CA -0.109 61.915 62.100 -0.127 0.000 0.985 161 T CB 1.169 69.925 68.868 -0.188 0.000 1.114 161 T HN 0.639 nan 8.240 nan 0.000 0.548 162 S N -0.535 115.097 115.700 -0.113 0.000 2.561 162 S HA -0.044 4.429 4.470 0.005 0.000 0.225 162 S C 1.094 175.660 174.600 -0.058 0.000 0.977 162 S CA 0.555 58.710 58.200 -0.074 0.000 0.926 162 S CB -0.696 62.516 63.200 0.020 0.000 0.769 162 S HN 0.889 nan 8.310 nan 0.000 0.533 163 D N 0.296 120.662 120.400 -0.057 0.000 2.340 163 D HA 0.261 4.904 4.640 0.005 0.000 0.220 163 D C 1.439 177.707 176.300 -0.053 0.000 1.039 163 D CA 0.567 54.543 54.000 -0.039 0.000 0.866 163 D CB -0.533 40.250 40.800 -0.028 0.000 0.913 163 D HN 0.486 nan 8.370 nan 0.000 0.523 164 G N -0.705 108.046 108.800 -0.082 0.000 2.241 164 G HA2 -0.264 3.699 3.960 0.005 0.000 0.244 164 G HA3 -0.264 3.699 3.960 0.005 0.000 0.244 164 G C 0.192 175.050 174.900 -0.070 0.000 0.998 164 G CA 0.185 45.239 45.100 -0.077 0.000 0.621 164 G HN 0.393 nan 8.290 nan 0.000 0.519 165 V N 1.912 121.780 119.914 -0.076 0.000 2.607 165 V HA 0.565 4.688 4.120 0.005 0.000 0.289 165 V C 0.761 176.795 176.094 -0.099 0.000 1.053 165 V CA 0.291 62.544 62.300 -0.079 0.000 0.996 165 V CB 1.586 33.360 31.823 -0.082 0.000 0.995 165 V HN 0.269 nan 8.190 nan 0.000 0.476 166 T N 5.353 119.857 114.554 -0.083 0.000 2.744 166 T HA 0.379 4.731 4.350 0.005 0.000 0.291 166 T C -0.268 174.378 174.700 -0.091 0.000 0.957 166 T CA -0.460 61.590 62.100 -0.084 0.000 1.002 166 T CB 0.734 69.567 68.868 -0.058 0.000 0.919 166 T HN 0.595 nan 8.240 nan 0.000 0.468 167 Q N 2.054 121.785 119.800 -0.115 0.000 2.301 167 Q HA 0.574 4.917 4.340 0.005 0.000 0.267 167 Q C -0.008 176.027 176.000 0.058 0.000 1.035 167 Q CA -0.748 54.999 55.803 -0.093 0.000 0.856 167 Q CB 2.003 30.518 28.738 -0.372 0.000 1.337 167 Q HN 0.802 nan 8.270 nan 0.000 0.450 168 T N -1.477 113.143 114.554 0.109 0.000 2.885 168 T HA 0.837 5.189 4.350 0.005 0.000 0.285 168 T C 0.272 175.013 174.700 0.068 0.000 1.019 168 T CA -0.571 61.565 62.100 0.061 0.000 1.010 168 T CB 0.977 69.846 68.868 0.001 0.000 1.022 168 T HN 0.430 nan 8.240 nan 0.000 0.466 172 G N 1.010 109.762 108.800 -0.081 0.000 2.199 172 G HA2 -0.208 3.755 3.960 0.005 0.000 0.254 172 G HA3 -0.208 3.755 3.960 0.005 0.000 0.254 172 G C 0.022 174.745 174.900 -0.295 0.000 0.982 172 G CA 0.178 45.188 45.100 -0.149 0.000 0.632 172 G HN 0.704 nan 8.290 nan 0.000 0.529 173 D N 0.130 120.390 120.400 -0.234 0.000 2.449 173 D HA 0.350 4.993 4.640 0.005 0.000 0.236 173 D C 0.467 176.612 176.300 -0.258 0.000 1.149 173 D CA 0.304 54.145 54.000 -0.265 0.000 0.878 173 D CB 0.174 40.882 40.800 -0.153 0.000 1.198 173 D HN 0.226 nan 8.370 nan 0.000 0.446 174 Y N 1.073 121.354 120.300 -0.031 0.000 2.335 174 Y HA 0.222 4.775 4.550 0.005 0.000 0.331 174 Y C 0.529 176.401 175.900 -0.046 0.000 1.094 174 Y CA -0.399 57.685 58.100 -0.026 0.000 1.253 174 Y CB 0.537 38.995 38.460 -0.003 0.000 1.203 174 Y HN 0.048 nan 8.280 nan 0.000 0.508 175 I N 3.104 123.731 120.570 0.095 0.000 2.433 175 I HA 0.624 4.797 4.170 0.005 0.000 0.292 175 I C -0.134 175.968 176.117 -0.024 0.000 1.001 175 I CA -1.158 60.129 61.300 -0.022 0.000 1.119 175 I CB 1.158 39.096 38.000 -0.103 0.000 1.289 175 I HN 0.642 nan 8.210 nan 0.000 0.438 176 A N 4.196 126.986 122.820 -0.050 0.000 2.386 176 A HA 0.934 5.257 4.320 0.005 0.000 0.311 176 A C -0.179 177.310 177.584 -0.158 0.000 1.068 176 A CA -0.496 51.507 52.037 -0.056 0.000 0.743 176 A CB 1.837 20.850 19.000 0.022 0.000 1.258 176 A HN 0.868 nan 8.150 nan 0.000 0.429 177 G N 1.089 109.768 108.800 -0.202 0.000 2.682 177 G HA2 0.673 4.635 3.960 0.005 0.000 0.300 177 G HA3 0.673 4.635 3.960 0.005 0.000 0.300 177 G C -1.353 173.550 174.900 0.004 0.000 1.391 177 G CA -0.172 44.706 45.100 -0.370 0.000 0.990 177 G HN 0.988 nan 8.290 nan 0.000 0.501 178 D N -0.771 119.715 120.400 0.144 0.000 3.057 178 D HA 0.200 4.843 4.640 0.005 0.000 0.328 178 D C 0.461 176.953 176.300 0.319 0.000 1.317 178 D CA -0.742 53.416 54.000 0.263 0.000 0.973 178 D CB 0.111 40.998 40.800 0.146 0.000 1.424 178 D HN 0.124 nan 8.370 nan 0.000 0.569 179 N N -0.504 118.315 118.700 0.198 0.000 2.520 179 N HA -0.036 4.707 4.740 0.005 0.000 0.185 179 N C 0.525 176.136 175.510 0.169 0.000 1.068 179 N CA 0.413 53.561 53.050 0.163 0.000 0.911 179 N CB -0.363 38.181 38.487 0.095 0.000 0.961 179 N HN 0.347 nan 8.380 nan 0.000 0.446 180 N N 0.206 119.008 118.700 0.170 0.000 2.422 180 N HA 0.061 4.804 4.740 0.005 0.000 0.181 180 N C 1.249 176.935 175.510 0.293 0.000 1.080 180 N CA 0.685 53.832 53.050 0.163 0.000 0.893 180 N CB 0.996 39.536 38.487 0.088 0.000 0.973 180 N HN 0.225 nan 8.380 nan 0.000 0.456 181 G N 0.827 109.813 108.800 0.309 0.000 2.341 181 G HA2 -0.102 3.861 3.960 0.005 0.000 0.196 181 G HA3 -0.102 3.861 3.960 0.005 0.000 0.196 181 G C -1.548 173.372 174.900 0.034 0.000 1.231 181 G CA -0.757 44.508 45.100 0.275 0.000 1.155 181 G HN -0.001 nan 8.290 nan 0.000 0.529 182 I N 0.869 121.379 120.570 -0.101 0.000 2.465 182 I HA 0.665 4.838 4.170 0.005 0.000 0.291 182 I C 0.162 176.286 176.117 0.012 0.000 1.014 182 I CA -0.798 60.368 61.300 -0.223 0.000 1.093 182 I CB 1.153 38.922 38.000 -0.385 0.000 1.267 182 I HN 0.467 nan 8.210 nan 0.000 0.431 183 V N 6.253 126.208 119.914 0.068 0.000 2.769 183 V HA 0.583 4.706 4.120 0.005 0.000 0.312 183 V C -0.004 176.154 176.094 0.107 0.000 1.061 183 V CA -0.862 61.552 62.300 0.190 0.000 0.931 183 V CB 2.959 34.900 31.823 0.196 0.000 1.010 183 V HN 0.649 nan 8.190 nan 0.000 0.433 184 R N 3.588 124.194 120.500 0.176 0.000 2.494 184 R HA 0.598 4.941 4.340 0.005 0.000 0.305 184 R C -1.587 174.782 176.300 0.115 0.000 0.959 184 R CA -0.580 55.566 56.100 0.077 0.000 0.864 184 R CB 1.490 31.773 30.300 -0.027 0.000 1.159 184 R HN 0.726 nan 8.270 nan 0.000 0.446 185 I N 6.639 127.270 120.570 0.102 0.000 2.312 185 I HA 0.298 4.471 4.170 0.005 0.000 0.290 185 I C -1.990 174.145 176.117 0.030 0.000 1.008 185 I CA -2.375 58.984 61.300 0.098 0.000 1.226 185 I CB 2.074 40.190 38.000 0.193 0.000 1.371 185 I HN 0.293 nan 8.210 nan 0.000 0.468 186 P HA 0.019 nan 4.420 nan 0.000 0.276 186 P C 0.947 178.187 177.300 -0.099 0.000 1.264 186 P CA -0.199 62.856 63.100 -0.074 0.000 0.769 186 P CB 1.001 32.654 31.700 -0.079 0.000 0.840 187 V N 1.846 121.675 119.914 -0.141 0.000 2.719 187 V HA -0.201 3.921 4.120 0.005 0.000 0.252 187 V C 2.035 178.072 176.094 -0.095 0.000 1.065 187 V CA 1.216 63.424 62.300 -0.154 0.000 1.086 187 V CB -1.419 30.204 31.823 -0.333 0.000 0.700 187 V HN 0.326 nan 8.190 nan 0.000 0.467 188 Q N 0.525 120.269 119.800 -0.092 0.000 2.084 188 Q HA -0.208 4.135 4.340 0.005 0.000 0.202 188 Q C 2.119 178.083 176.000 -0.060 0.000 0.978 188 Q CA 2.294 58.059 55.803 -0.064 0.000 0.844 188 Q CB -0.058 28.646 28.738 -0.057 0.000 0.898 188 Q HN 0.733 nan 8.270 nan 0.000 0.426 189 E N -0.771 119.372 120.200 -0.095 0.000 2.472 189 E HA 0.052 4.405 4.350 0.005 0.000 0.196 189 E C -0.405 176.068 176.600 -0.210 0.000 1.033 189 E CA 0.243 56.569 56.400 -0.123 0.000 0.886 189 E CB 0.869 30.479 29.700 -0.151 0.000 0.944 189 E HN 0.018 nan 8.360 nan 0.000 0.492 190 T N 1.363 115.800 114.554 -0.194 0.000 2.749 190 T HA 0.119 4.472 4.350 0.005 0.000 0.287 190 T C -0.574 174.136 174.700 0.017 0.000 0.970 190 T CA -0.738 61.222 62.100 -0.232 0.000 0.980 190 T CB 0.948 69.705 68.868 -0.185 0.000 0.924 190 T HN -0.084 nan 8.240 nan 0.000 0.456 191 D N 4.095 124.586 120.400 0.152 0.000 2.383 191 D HA 0.059 4.702 4.640 0.005 0.000 0.245 191 D C 1.193 177.602 176.300 0.181 0.000 1.263 191 D CA -0.622 53.482 54.000 0.173 0.000 0.936 191 D CB 0.182 41.102 40.800 0.200 0.000 1.053 191 D HN 0.272 nan 8.370 nan 0.000 0.507 192 I N 2.612 123.269 120.570 0.145 0.000 2.226 192 I HA -0.280 3.893 4.170 0.005 0.000 0.245 192 I C 2.363 178.559 176.117 0.132 0.000 1.100 192 I CA 0.941 62.326 61.300 0.142 0.000 1.374 192 I CB -1.328 36.744 38.000 0.121 0.000 1.057 192 I HN 0.407 nan 8.210 nan 0.000 0.413 193 S N 0.879 116.645 115.700 0.110 0.000 2.356 193 S HA -0.256 4.217 4.470 0.005 0.000 0.223 193 S C 2.070 176.735 174.600 0.109 0.000 1.032 193 S CA 1.291 59.549 58.200 0.097 0.000 1.005 193 S CB -0.545 62.700 63.200 0.074 0.000 0.867 193 S HN 0.417 nan 8.310 nan 0.000 0.449 194 K N 0.633 121.101 120.400 0.114 0.000 2.026 194 K HA -0.079 4.244 4.320 0.005 0.000 0.208 194 K C 2.245 178.922 176.600 0.129 0.000 1.048 194 K CA 1.444 57.792 56.287 0.103 0.000 0.929 194 K CB -0.378 32.174 32.500 0.087 0.000 0.713 194 K HN 0.364 nan 8.250 nan 0.000 0.439 195 L N 0.981 122.312 121.223 0.180 0.000 2.017 195 L HA -0.158 4.185 4.340 0.005 0.000 0.208 195 L C 2.056 179.029 176.870 0.173 0.000 1.073 195 L CA 1.455 56.415 54.840 0.200 0.000 0.745 195 L CB -0.397 41.814 42.059 0.253 0.000 0.894 195 L HN -0.009 nan 8.230 nan 0.000 0.432 196 V N -0.911 119.111 119.914 0.179 0.000 2.427 196 V HA -0.265 3.858 4.120 0.005 0.000 0.248 196 V C 2.461 178.646 176.094 0.151 0.000 1.051 196 V CA 2.084 64.516 62.300 0.221 0.000 1.048 196 V CB -0.903 31.076 31.823 0.260 0.000 0.666 196 V HN 0.542 nan 8.190 nan 0.000 0.456 197 T N -0.835 113.796 114.554 0.127 0.000 2.684 197 T HA -0.257 4.096 4.350 0.005 0.000 0.267 197 T C 1.736 176.471 174.700 0.059 0.000 1.036 197 T CA 2.232 64.385 62.100 0.088 0.000 1.148 197 T CB -0.381 68.535 68.868 0.081 0.000 0.863 197 T HN 0.587 nan 8.240 nan 0.000 0.436 198 Y N 1.569 121.852 120.300 -0.029 0.000 2.097 198 Y HA -0.131 4.422 4.550 0.005 0.000 0.282 198 Y C 2.074 177.909 175.900 -0.107 0.000 1.152 198 Y CA 1.108 59.172 58.100 -0.061 0.000 1.136 198 Y CB -0.484 37.937 38.460 -0.065 0.000 0.975 198 Y HN 0.165 nan 8.280 nan 0.000 0.498 199 I N 0.253 120.792 120.570 -0.051 0.000 2.208 199 I HA -0.330 3.843 4.170 0.005 0.000 0.245 199 I C 2.248 178.130 176.117 -0.391 0.000 1.097 199 I CA 1.884 62.989 61.300 -0.326 0.000 1.363 199 I CB -0.496 37.109 38.000 -0.659 0.000 1.051 199 I HN 0.323 nan 8.210 nan 0.000 0.413 200 E N 0.632 120.700 120.200 -0.221 0.000 2.085 200 E HA -0.298 4.055 4.350 0.005 0.000 0.194 200 E C 2.097 178.621 176.600 -0.127 0.000 0.994 200 E CA 1.391 57.748 56.400 -0.071 0.000 0.801 200 E CB -0.055 29.682 29.700 0.062 0.000 0.743 200 E HN 0.193 nan 8.360 nan 0.000 0.453 201 K N 0.580 120.865 120.400 -0.192 0.000 2.057 201 K HA -0.069 4.254 4.320 0.005 0.000 0.206 201 K C 2.177 178.612 176.600 -0.274 0.000 1.050 201 K CA 1.310 57.472 56.287 -0.209 0.000 0.935 201 K CB -0.446 31.918 32.500 -0.226 0.000 0.715 201 K HN -0.026 nan 8.250 nan 0.000 0.439 202 S N -0.146 115.290 115.700 -0.441 0.000 2.368 202 S HA -0.078 4.395 4.470 0.005 0.000 0.225 202 S C 1.891 176.365 174.600 -0.209 0.000 1.030 202 S CA 1.332 59.300 58.200 -0.387 0.000 0.999 202 S CB -0.320 62.568 63.200 -0.520 0.000 0.844 202 S HN 0.352 nan 8.310 nan 0.000 0.459 203 I N 1.441 121.901 120.570 -0.184 0.000 2.163 203 I HA -0.143 4.030 4.170 0.005 0.000 0.243 203 I C 2.642 178.718 176.117 -0.068 0.000 1.085 203 I CA 1.273 62.513 61.300 -0.099 0.000 1.347 203 I CB -0.336 37.628 38.000 -0.060 0.000 1.044 203 I HN 0.272 nan 8.210 nan 0.000 0.408 204 E N 0.399 120.555 120.200 -0.074 0.000 2.110 204 E HA -0.148 4.204 4.350 0.005 0.000 0.193 204 E C 2.442 179.008 176.600 -0.056 0.000 0.988 204 E CA 1.045 57.414 56.400 -0.052 0.000 0.804 204 E CB -0.458 29.213 29.700 -0.048 0.000 0.745 204 E HN 0.329 nan 8.360 nan 0.000 0.458 205 V N 2.041 121.907 119.914 -0.081 0.000 2.295 205 V HA -0.241 3.882 4.120 0.005 0.000 0.246 205 V C 1.790 177.853 176.094 -0.052 0.000 1.049 205 V CA 2.056 64.314 62.300 -0.070 0.000 1.024 205 V CB -0.455 31.313 31.823 -0.092 0.000 0.648 205 V HN 0.110 nan 8.190 nan 0.000 0.447 206 D N -0.251 120.116 120.400 -0.056 0.000 2.178 206 D HA -0.097 4.546 4.640 0.005 0.000 0.201 206 D C 2.074 178.358 176.300 -0.026 0.000 0.980 206 D CA 0.745 54.721 54.000 -0.039 0.000 0.842 206 D CB -0.166 40.611 40.800 -0.040 0.000 0.948 206 D HN 0.186 nan 8.370 nan 0.000 0.472 207 L N 0.326 121.534 121.223 -0.025 0.000 2.046 207 L HA -0.099 4.244 4.340 0.005 0.000 0.208 207 L C 2.436 179.297 176.870 -0.014 0.000 1.077 207 L CA 1.023 55.854 54.840 -0.015 0.000 0.747 207 L CB -1.078 40.974 42.059 -0.011 0.000 0.896 207 L HN 0.162 nan 8.230 nan 0.000 0.432 208 L N -1.213 119.998 121.223 -0.019 0.000 2.017 208 L HA -0.191 4.152 4.340 0.005 0.000 0.208 208 L C 2.595 179.457 176.870 -0.015 0.000 1.073 208 L CA 0.685 55.515 54.840 -0.017 0.000 0.745 208 L CB -0.626 41.421 42.059 -0.020 0.000 0.894 208 L HN 0.044 nan 8.230 nan 0.000 0.432 209 V N -0.781 119.123 119.914 -0.017 0.000 2.332 209 V HA -0.331 3.792 4.120 0.005 0.000 0.248 209 V C 2.736 178.824 176.094 -0.011 0.000 1.055 209 V CA 2.093 64.385 62.300 -0.014 0.000 1.038 209 V CB -0.622 31.192 31.823 -0.017 0.000 0.651 209 V HN 0.500 nan 8.190 nan 0.000 0.450 210 S N -0.600 115.094 115.700 -0.010 0.000 2.359 210 S HA -0.303 4.170 4.470 0.005 0.000 0.224 210 S C 2.106 176.703 174.600 -0.005 0.000 1.035 210 S CA 2.221 60.418 58.200 -0.006 0.000 1.018 210 S CB -0.295 62.902 63.200 -0.005 0.000 0.876 210 S HN 0.726 nan 8.310 nan 0.000 0.448 211 E N 0.081 120.277 120.200 -0.006 0.000 2.077 211 E HA -0.175 4.178 4.350 0.005 0.000 0.193 211 E C 1.602 178.199 176.600 -0.005 0.000 0.989 211 E CA 1.524 57.922 56.400 -0.005 0.000 0.800 211 E CB -0.196 29.501 29.700 -0.005 0.000 0.746 211 E HN 0.503 nan 8.360 nan 0.000 0.452 212 D N 0.518 120.914 120.400 -0.006 0.000 2.106 212 D HA -0.202 4.441 4.640 0.005 0.000 0.191 212 D C 2.022 178.320 176.300 -0.005 0.000 0.997 212 D CA 1.241 55.237 54.000 -0.006 0.000 0.834 212 D CB -0.322 40.473 40.800 -0.007 0.000 0.956 212 D HN 0.303 nan 8.370 nan 0.000 0.448 213 I N 0.708 121.275 120.570 -0.005 0.000 2.208 213 I HA -0.265 3.908 4.170 0.005 0.000 0.245 213 I C 2.219 178.335 176.117 -0.002 0.000 1.097 213 I CA 1.191 62.489 61.300 -0.004 0.000 1.363 213 I CB -0.178 37.820 38.000 -0.004 0.000 1.051 213 I HN -0.034 nan 8.210 nan 0.000 0.413 214 K N 0.465 120.863 120.400 -0.002 0.000 2.209 214 K HA -0.096 4.227 4.320 0.005 0.000 0.204 214 K C 1.182 177.782 176.600 -0.001 0.000 1.048 214 K CA 0.872 57.159 56.287 -0.001 0.000 0.940 214 K CB -0.164 32.336 32.500 -0.001 0.000 0.729 214 K HN 0.297 nan 8.250 nan 0.000 0.451 215 N N 0.056 118.755 118.700 -0.002 0.000 2.314 215 N HA 0.017 4.760 4.740 0.005 0.000 0.200 215 N C 0.542 176.050 175.510 -0.002 0.000 1.135 215 N CA 0.733 53.782 53.050 -0.002 0.000 0.835 215 N CB 1.117 39.603 38.487 -0.002 0.000 0.989 215 N HN 0.357 nan 8.380 nan 0.000 0.478 216 G N 0.889 109.688 108.800 -0.002 0.000 2.136 216 G HA2 -0.272 3.691 3.960 0.005 0.000 0.242 216 G HA3 -0.272 3.691 3.960 0.005 0.000 0.242 216 G C 0.041 174.940 174.900 -0.002 0.000 0.989 216 G CA -0.251 44.848 45.100 -0.002 0.000 0.682 216 G HN 0.335 nan 8.290 nan 0.000 0.522 217 I N 1.723 122.291 120.570 -0.003 0.000 2.371 217 I HA 0.286 4.459 4.170 0.005 0.000 0.290 217 I C -1.593 174.522 176.117 -0.003 0.000 1.028 217 I CA -2.261 59.037 61.300 -0.003 0.000 1.345 217 I CB 1.033 39.030 38.000 -0.004 0.000 1.407 217 I HN -0.128 nan 8.210 nan 0.000 0.501 218 P HA -0.037 nan 4.420 nan 0.000 0.266 218 P C 0.256 177.554 177.300 -0.004 0.000 1.193 218 P CA 0.074 63.172 63.100 -0.003 0.000 0.770 218 P CB 0.784 32.483 31.700 -0.003 0.000 0.836 219 A N 3.507 126.325 122.820 -0.004 0.000 1.898 219 A HA -0.194 4.129 4.320 0.005 0.000 0.216 219 A C 2.065 179.646 177.584 -0.005 0.000 1.181 219 A CA 1.636 53.670 52.037 -0.005 0.000 0.620 219 A CB -0.953 18.045 19.000 -0.004 0.000 0.819 219 A HN 0.570 nan 8.150 nan 0.000 0.442 220 K N -0.549 119.848 120.400 -0.004 0.000 2.025 220 K HA -0.212 4.111 4.320 0.005 0.000 0.207 220 K C 2.355 178.952 176.600 -0.004 0.000 1.049 220 K CA 1.603 57.888 56.287 -0.004 0.000 0.933 220 K CB -0.222 32.276 32.500 -0.003 0.000 0.714 220 K HN 0.621 nan 8.250 nan 0.000 0.438 221 Q N 0.096 119.893 119.800 -0.004 0.000 2.030 221 Q HA -0.215 4.128 4.340 0.005 0.000 0.204 221 Q C 1.915 177.912 176.000 -0.006 0.000 0.986 221 Q CA 1.911 57.711 55.803 -0.005 0.000 0.843 221 Q CB -0.246 28.489 28.738 -0.004 0.000 0.904 221 Q HN 0.429 nan 8.270 nan 0.000 0.420 222 A N 0.518 123.334 122.820 -0.006 0.000 1.908 222 A HA -0.266 4.057 4.320 0.005 0.000 0.218 222 A C 1.954 179.532 177.584 -0.010 0.000 1.181 222 A CA 1.814 53.846 52.037 -0.008 0.000 0.627 222 A CB -0.637 18.358 19.000 -0.008 0.000 0.818 222 A HN 0.574 nan 8.150 nan 0.000 0.445 223 Q N -0.965 118.830 119.800 -0.009 0.000 2.084 223 Q HA -0.211 4.131 4.340 0.005 0.000 0.202 223 Q C 2.137 178.131 176.000 -0.009 0.000 0.978 223 Q CA 1.608 57.404 55.803 -0.010 0.000 0.844 223 Q CB -0.274 28.459 28.738 -0.008 0.000 0.898 223 Q HN 0.795 nan 8.270 nan 0.000 0.426 224 N N 0.775 119.471 118.700 -0.007 0.000 2.120 224 N HA -0.210 4.533 4.740 0.005 0.000 0.188 224 N C 1.397 176.903 175.510 -0.007 0.000 1.024 224 N CA 1.688 54.734 53.050 -0.006 0.000 0.852 224 N CB -0.137 38.348 38.487 -0.005 0.000 1.003 224 N HN 0.156 nan 8.380 nan 0.000 0.424 225 D N -0.163 120.232 120.400 -0.008 0.000 2.077 225 D HA -0.119 4.524 4.640 0.005 0.000 0.193 225 D C 1.746 178.038 176.300 -0.012 0.000 0.989 225 D CA 1.289 55.284 54.000 -0.009 0.000 0.831 225 D CB -0.018 40.776 40.800 -0.009 0.000 0.979 225 D HN 0.108 nan 8.370 nan 0.000 0.449 226 R N 0.079 120.570 120.500 -0.015 0.000 2.115 226 R HA 0.101 4.444 4.340 0.005 0.000 0.226 226 R C 2.441 178.726 176.300 -0.026 0.000 1.100 226 R CA 0.593 56.680 56.100 -0.021 0.000 0.980 226 R CB -0.578 29.707 30.300 -0.024 0.000 0.875 226 R HN 0.319 nan 8.270 nan 0.000 0.445 227 R N 0.960 121.447 120.500 -0.022 0.000 2.307 227 R HA -0.002 4.341 4.340 0.005 0.000 0.199 227 R C 2.123 178.415 176.300 -0.014 0.000 1.000 227 R CA 0.872 56.959 56.100 -0.022 0.000 1.023 227 R CB -0.080 30.213 30.300 -0.012 0.000 0.908 227 R HN 0.269 nan 8.270 nan 0.000 0.473 228 S N 0.791 116.484 115.700 -0.012 0.000 2.383 228 S HA -0.162 4.311 4.470 0.005 0.000 0.229 228 S C 2.198 176.794 174.600 -0.007 0.000 1.030 228 S CA 1.434 59.630 58.200 -0.006 0.000 1.002 228 S CB -0.781 62.415 63.200 -0.007 0.000 0.829 228 S HN 0.285 nan 8.310 nan 0.000 0.467 229 V N 0.073 119.977 119.914 -0.016 0.000 2.867 229 V HA 0.049 4.172 4.120 0.005 0.000 0.260 229 V C 2.128 178.212 176.094 -0.017 0.000 1.099 229 V CA 1.458 63.746 62.300 -0.019 0.000 1.122 229 V CB -1.112 30.692 31.823 -0.031 0.000 0.708 229 V HN 0.538 nan 8.190 nan 0.000 0.490 230 L N -0.487 120.727 121.223 -0.014 0.000 2.240 230 L HA 0.118 4.461 4.340 0.005 0.000 0.211 230 L C 1.604 178.522 176.870 0.081 0.000 1.106 230 L CA 0.479 55.329 54.840 0.016 0.000 0.793 230 L CB -0.381 41.684 42.059 0.011 0.000 0.927 230 L HN 0.256 nan 8.230 nan 0.000 0.446 231 K N 2.166 122.594 120.400 0.047 0.000 2.440 231 K HA 0.345 4.668 4.320 0.005 0.000 0.270 231 K C -0.148 176.470 176.600 0.031 0.000 0.980 231 K CA 0.772 57.081 56.287 0.037 0.000 0.953 231 K CB 0.411 32.921 32.500 0.017 0.000 0.925 231 K HN 0.056 nan 8.250 nan 0.000 0.497 232 K N 0.000 120.411 120.400 0.019 0.000 2.780 232 K HA 0.000 4.323 4.320 0.005 0.000 0.191 232 K CA 0.000 nan 56.287 nan 0.000 0.838 232 K CB 0.000 nan 32.500 nan 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543