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 3ncb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPPGKPEIF KcRSPNKETF TcWWRPGTDG GLPTNYSLTY HREGETLMHE DATA SEQUENCE cPDYITGGPN ScHFGKQYTS MWRTYIMMVN ATNQMGSSFS DELYVDVTYI DATA SEQUENCE VQPDPPLELA VEVKQPEDRK PYLWIKWSPP TLIDLKTGWF TLLYEIRLKP DATA SEQUENCE EKAAEWEIHF AGQQTEFKIL SLHPGQKYLV QVRCKPDHGY WSAWSPATFI DATA SEQUENCE QIPSDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 3.542 124.759 121.223 -0.010 0.000 2.322 2 L HA 0.827 5.169 4.340 0.004 0.000 0.279 2 L C -2.236 174.623 176.870 -0.018 0.000 1.036 2 L CA -1.865 52.969 54.840 -0.010 0.000 0.807 2 L CB 1.297 43.353 42.059 -0.005 0.000 1.226 2 L HN 0.062 nan 8.230 nan 0.000 0.433 3 P HA 0.292 nan 4.420 nan 0.000 0.274 3 P C -2.783 174.499 177.300 -0.030 0.000 1.237 3 P CA -1.678 61.404 63.100 -0.030 0.000 0.793 3 P CB -0.101 31.586 31.700 -0.021 0.000 0.977 4 P HA 0.107 nan 4.420 nan 0.000 0.269 4 P C 0.661 177.954 177.300 -0.012 0.000 1.215 4 P CA 0.306 63.380 63.100 -0.044 0.000 0.780 4 P CB 0.117 31.758 31.700 -0.097 0.000 0.898 5 G N 1.201 110.012 108.800 0.018 0.000 2.653 5 G HA2 0.153 4.115 3.960 0.004 0.000 0.265 5 G HA3 0.153 4.115 3.960 0.004 0.000 0.265 5 G C -0.545 174.387 174.900 0.052 0.000 1.237 5 G CA -0.486 44.636 45.100 0.038 0.000 0.946 5 G HN 0.488 nan 8.290 nan 0.000 0.522 6 K N 1.437 121.878 120.400 0.067 0.000 2.338 6 K HA 0.245 4.567 4.320 0.004 0.000 0.290 6 K C -1.976 174.691 176.600 0.112 0.000 1.069 6 K CA -1.219 55.118 56.287 0.083 0.000 0.941 6 K CB 0.729 33.282 32.500 0.088 0.000 1.023 6 K HN 0.162 nan 8.250 nan 0.000 0.477 7 P HA 0.112 nan 4.420 nan 0.000 0.275 7 P C -1.168 176.239 177.300 0.179 0.000 1.266 7 P CA -0.299 62.908 63.100 0.177 0.000 0.793 7 P CB 0.765 32.575 31.700 0.183 0.000 1.074 8 E N 0.322 120.672 120.200 0.251 0.000 2.260 8 E HA 0.342 4.694 4.350 0.004 0.000 0.266 8 E C -0.802 176.035 176.600 0.395 0.000 0.887 8 E CA -0.646 55.917 56.400 0.271 0.000 0.777 8 E CB 1.269 31.118 29.700 0.248 0.000 1.205 8 E HN 0.334 nan 8.360 nan 0.000 0.414 9 I N 6.465 127.224 120.570 0.316 0.000 2.347 9 I HA 0.065 4.237 4.170 0.004 0.000 0.294 9 I C 0.723 176.998 176.117 0.264 0.000 1.090 9 I CA 0.027 61.513 61.300 0.311 0.000 1.314 9 I CB -0.061 38.066 38.000 0.211 0.000 1.423 9 I HN 0.541 nan 8.210 nan 0.000 0.503 10 F N 4.257 124.340 119.950 0.223 0.000 2.717 10 F HA 0.458 4.987 4.527 0.003 0.000 0.297 10 F C 0.484 176.380 175.800 0.160 0.000 1.113 10 F CA -0.491 57.607 58.000 0.163 0.000 1.319 10 F CB 0.116 39.192 39.000 0.127 0.000 1.097 10 F HN 0.172 nan 8.300 nan 0.000 0.595 11 K N 0.591 120.726 120.400 -0.442 0.000 2.525 11 K HA 0.608 4.930 4.320 0.004 0.000 0.254 11 K C -2.022 174.624 176.600 0.077 0.000 0.934 11 K CA -0.505 55.689 56.287 -0.155 0.000 0.802 11 K CB 2.037 34.378 32.500 -0.265 0.000 1.295 11 K HN 0.177 nan 8.250 nan 0.000 0.433 12 c N 2.425 121.101 118.600 0.128 0.000 2.712 12 c HA 0.710 5.283 4.570 0.004 0.000 0.308 12 c C -1.098 173.114 174.090 0.203 0.000 1.201 12 c CA -0.776 55.649 56.329 0.161 0.000 1.554 12 c CB 1.617 44.189 42.510 0.103 0.000 2.117 12 c HN 0.974 nan 8.230 nan 0.000 0.480 13 R N 1.234 121.893 120.500 0.265 0.000 2.604 13 R HA 0.611 4.954 4.340 0.004 0.000 0.270 13 R C -1.614 174.814 176.300 0.213 0.000 1.052 13 R CA 0.022 56.251 56.100 0.215 0.000 0.902 13 R CB 1.911 32.376 30.300 0.274 0.000 1.233 13 R HN 0.729 nan 8.270 nan 0.000 0.455 14 S N 3.554 119.340 115.700 0.144 0.000 2.478 14 S HA 0.479 4.951 4.470 0.004 0.000 0.312 14 S C -1.880 172.806 174.600 0.144 0.000 1.094 14 S CA -1.844 56.446 58.200 0.150 0.000 1.081 14 S CB 1.681 64.913 63.200 0.053 0.000 1.007 14 S HN 0.614 nan 8.310 nan 0.000 0.475 15 P HA 0.138 nan 4.420 nan 0.000 0.245 15 P C -0.001 177.319 177.300 0.033 0.000 1.203 15 P CA 0.559 63.712 63.100 0.087 0.000 0.792 15 P CB -0.013 31.726 31.700 0.065 0.000 0.997 16 N N -1.438 117.322 118.700 0.099 0.000 2.162 16 N HA 0.029 4.771 4.740 0.004 0.000 0.232 16 N C 0.063 175.801 175.510 0.379 0.000 1.361 16 N CA -0.319 52.758 53.050 0.045 0.000 0.786 16 N CB -0.499 37.954 38.487 -0.055 0.000 1.290 16 N HN -0.164 nan 8.380 nan 0.000 0.505 17 K N 0.096 120.696 120.400 0.333 0.000 3.088 17 K HA -0.227 4.096 4.320 0.004 0.000 0.273 17 K C -0.219 176.634 176.600 0.421 0.000 1.111 17 K CA 1.518 57.969 56.287 0.273 0.000 0.803 17 K CB -1.131 31.439 32.500 0.116 0.000 1.226 17 K HN 0.583 nan 8.250 nan 0.000 0.485 18 E N -0.930 119.438 120.200 0.279 0.000 2.505 18 E HA 0.007 4.360 4.350 0.004 0.000 0.212 18 E C 0.394 177.076 176.600 0.137 0.000 0.825 18 E CA 0.787 57.299 56.400 0.187 0.000 1.333 18 E CB 1.049 30.828 29.700 0.132 0.000 1.319 18 E HN 0.460 nan 8.360 nan 0.000 0.658 19 T N -0.991 113.659 114.554 0.161 0.000 2.865 19 T HA 0.682 5.034 4.350 0.004 0.000 0.294 19 T C -0.789 174.064 174.700 0.254 0.000 1.119 19 T CA -0.972 61.223 62.100 0.157 0.000 1.007 19 T CB 1.735 70.683 68.868 0.132 0.000 1.225 19 T HN 0.131 nan 8.240 nan 0.000 0.515 20 F N -1.658 118.227 119.950 -0.108 0.000 2.711 20 F HA 0.851 5.380 4.527 0.004 0.000 0.313 20 F C -1.385 174.370 175.800 -0.075 0.000 1.141 20 F CA -1.042 56.895 58.000 -0.104 0.000 0.941 20 F CB 1.558 40.425 39.000 -0.222 0.000 1.349 20 F HN 0.719 nan 8.300 nan 0.000 0.464 21 T N 0.953 115.416 114.554 -0.152 0.000 2.933 21 T HA 0.581 4.933 4.350 0.004 0.000 0.305 21 T C -1.519 172.758 174.700 -0.706 0.000 1.092 21 T CA -0.494 61.296 62.100 -0.516 0.000 1.008 21 T CB 1.574 70.086 68.868 -0.593 0.000 1.102 21 T HN 0.880 nan 8.240 nan 0.000 0.469 22 c N 2.109 120.242 118.600 -0.778 0.000 2.667 22 c HA 0.780 5.353 4.570 0.004 0.000 0.323 22 c C -0.984 172.610 174.090 -0.826 0.000 1.214 22 c CA -0.856 55.135 56.329 -0.563 0.000 1.721 22 c CB 1.288 43.735 42.510 -0.105 0.000 2.275 22 c HN 0.782 nan 8.230 nan 0.000 0.491 23 W N 1.480 122.612 121.300 -0.280 0.000 2.915 23 W HA 0.512 5.174 4.660 0.003 0.000 0.337 23 W C -1.028 175.279 176.519 -0.353 0.000 1.102 23 W CA -0.443 56.632 57.345 -0.449 0.000 1.224 23 W CB 1.614 30.723 29.460 -0.584 0.000 1.416 23 W HN 0.981 nan 8.180 nan 0.000 0.503 24 W N 1.935 123.310 121.300 0.125 0.000 2.967 24 W HA 0.817 5.481 4.660 0.007 0.000 0.342 24 W C -0.953 175.805 176.519 0.398 0.000 1.162 24 W CA -1.596 55.897 57.345 0.247 0.000 1.085 24 W CB 0.686 30.172 29.460 0.043 0.000 1.460 24 W HN 0.390 nan 8.180 nan 0.000 0.584 25 R N -0.158 120.724 120.500 0.636 0.000 2.808 25 R HA 0.744 5.086 4.340 0.004 0.000 0.272 25 R C -2.924 173.583 176.300 0.345 0.000 0.995 25 R CA -2.062 54.241 56.100 0.338 0.000 0.917 25 R CB 1.180 31.530 30.300 0.083 0.000 1.217 25 R HN 0.115 nan 8.270 nan 0.000 0.471 26 P HA 0.100 nan 4.420 nan 0.000 0.271 26 P C -0.087 177.319 177.300 0.176 0.000 1.244 26 P CA -0.249 63.018 63.100 0.278 0.000 0.793 26 P CB 0.486 32.324 31.700 0.229 0.000 0.984 27 G N -0.172 108.715 108.800 0.145 0.000 4.649 27 G HA2 0.301 4.263 3.960 0.004 0.000 0.312 27 G HA3 0.301 4.263 3.960 0.004 0.000 0.312 27 G C -0.053 174.890 174.900 0.071 0.000 1.403 27 G CA -0.282 44.877 45.100 0.100 0.000 1.248 27 G HN 0.611 nan 8.290 nan 0.000 0.581 28 T N -1.014 113.578 114.554 0.063 0.000 2.689 28 T HA -0.096 4.256 4.350 0.004 0.000 0.318 28 T C 0.270 174.991 174.700 0.036 0.000 1.006 28 T CA 0.933 63.059 62.100 0.044 0.000 1.158 28 T CB 0.189 69.076 68.868 0.031 0.000 1.086 28 T HN 0.636 nan 8.240 nan 0.000 0.474 29 D N -0.741 119.676 120.400 0.028 0.000 2.767 29 D HA 0.081 4.724 4.640 0.004 0.000 0.239 29 D C 0.204 176.518 176.300 0.024 0.000 1.103 29 D CA 1.696 55.710 54.000 0.023 0.000 0.710 29 D CB -1.608 39.206 40.800 0.023 0.000 1.084 29 D HN 1.142 nan 8.370 nan 0.000 0.435 30 G N -1.841 106.972 108.800 0.022 0.000 2.600 30 G HA2 0.716 4.678 3.960 0.004 0.000 0.293 30 G HA3 0.716 4.678 3.960 0.004 0.000 0.293 30 G C 0.296 175.200 174.900 0.008 0.000 1.408 30 G CA -0.240 44.868 45.100 0.014 0.000 0.782 30 G HN 0.428 nan 8.290 nan 0.000 0.482 31 G N -1.412 107.385 108.800 -0.005 0.000 2.588 31 G HA2 0.508 4.470 3.960 0.004 0.000 0.278 31 G HA3 0.508 4.470 3.960 0.004 0.000 0.278 31 G C -0.511 174.380 174.900 -0.016 0.000 1.307 31 G CA -0.486 44.608 45.100 -0.011 0.000 1.016 31 G HN 0.838 nan 8.290 nan 0.000 0.503 32 L N 0.991 122.201 121.223 -0.022 0.000 2.290 32 L HA 0.409 4.752 4.340 0.004 0.000 0.284 32 L C -1.963 174.864 176.870 -0.072 0.000 1.078 32 L CA -1.411 53.415 54.840 -0.024 0.000 0.815 32 L CB 1.246 43.297 42.059 -0.015 0.000 1.162 32 L HN 0.173 nan 8.230 nan 0.000 0.435 33 P HA 0.206 nan 4.420 nan 0.000 0.276 33 P C 0.101 177.266 177.300 -0.225 0.000 1.230 33 P CA -0.196 62.742 63.100 -0.270 0.000 0.776 33 P CB 0.784 32.136 31.700 -0.581 0.000 0.888 34 T N -1.590 112.841 114.554 -0.206 0.000 3.037 34 T HA 0.186 4.538 4.350 0.004 0.000 0.251 34 T C 0.582 175.182 174.700 -0.167 0.000 1.079 34 T CA 0.281 62.294 62.100 -0.146 0.000 1.067 34 T CB -0.108 68.701 68.868 -0.097 0.000 0.948 34 T HN 0.221 nan 8.240 nan 0.000 0.496 35 N N -0.098 118.446 118.700 -0.261 0.000 2.396 35 N HA 0.448 5.190 4.740 0.004 0.000 0.275 35 N C -2.162 173.113 175.510 -0.392 0.000 1.218 35 N CA -0.496 52.415 53.050 -0.232 0.000 0.812 35 N CB 2.148 40.542 38.487 -0.155 0.000 1.592 35 N HN 0.109 nan 8.380 nan 0.000 0.480 36 Y N -0.137 120.084 120.300 -0.131 0.000 2.446 36 Y HA 0.462 5.017 4.550 0.009 0.000 0.345 36 Y C 0.148 175.888 175.900 -0.266 0.000 0.984 36 Y CA -0.573 57.409 58.100 -0.197 0.000 1.058 36 Y CB 2.118 40.544 38.460 -0.057 0.000 1.220 36 Y HN 0.336 nan 8.280 nan 0.000 0.455 37 S N 4.102 119.753 115.700 -0.083 0.000 2.647 37 S HA 0.557 5.029 4.470 0.004 0.000 0.300 37 S C -1.672 172.913 174.600 -0.024 0.000 1.129 37 S CA -0.633 57.562 58.200 -0.009 0.000 1.029 37 S CB 0.423 63.621 63.200 -0.003 0.000 1.007 37 S HN 0.685 nan 8.310 nan 0.000 0.484 38 L N 5.984 127.270 121.223 0.105 0.000 2.282 38 L HA 0.788 5.130 4.340 0.004 0.000 0.288 38 L C -0.079 176.883 176.870 0.153 0.000 1.033 38 L CA 0.024 54.870 54.840 0.010 0.000 0.807 38 L CB 1.456 43.501 42.059 -0.023 0.000 1.209 38 L HN 0.840 nan 8.230 nan 0.000 0.423 39 T N 0.908 115.576 114.554 0.188 0.000 2.916 39 T HA 0.734 5.086 4.350 0.004 0.000 0.292 39 T C -0.886 174.029 174.700 0.359 0.000 1.064 39 T CA -0.611 61.633 62.100 0.240 0.000 1.011 39 T CB 1.789 70.749 68.868 0.153 0.000 1.152 39 T HN 0.615 nan 8.240 nan 0.000 0.510 40 Y N -1.570 118.847 120.300 0.194 0.000 2.656 40 Y HA 0.786 5.338 4.550 0.003 0.000 0.334 40 Y C -0.811 175.230 175.900 0.236 0.000 1.179 40 Y CA -1.546 56.651 58.100 0.163 0.000 1.050 40 Y CB 0.552 39.135 38.460 0.206 0.000 1.308 40 Y HN 1.186 nan 8.280 nan 0.000 0.456 41 H N -1.146 118.047 119.070 0.205 0.000 2.907 41 H HA 0.878 5.436 4.556 0.003 0.000 0.361 41 H C -1.202 174.222 175.328 0.161 0.000 1.194 41 H CA -1.437 54.689 56.048 0.131 0.000 1.152 41 H CB 1.814 31.595 29.762 0.032 0.000 1.867 41 H HN 0.744 nan 8.280 nan 0.000 0.561 42 R N 0.152 120.737 120.500 0.143 0.000 2.787 42 R HA 0.197 4.539 4.340 0.004 0.000 0.271 42 R C -0.532 175.799 176.300 0.052 0.000 0.993 42 R CA -1.121 54.952 56.100 -0.045 0.000 0.993 42 R CB 1.618 31.813 30.300 -0.175 0.000 1.155 42 R HN 0.889 nan 8.270 nan 0.000 0.486 43 E N 0.386 120.584 120.200 -0.003 0.000 2.452 43 E HA 0.059 4.411 4.350 0.004 0.000 0.261 43 E C 0.327 176.960 176.600 0.055 0.000 0.987 43 E CA 0.479 56.917 56.400 0.063 0.000 0.926 43 E CB 0.365 30.101 29.700 0.061 0.000 0.934 43 E HN 0.766 nan 8.360 nan 0.000 0.452 44 G N 2.689 111.532 108.800 0.072 0.000 2.160 44 G HA2 -0.302 3.660 3.960 0.004 0.000 0.251 44 G HA3 -0.302 3.660 3.960 0.004 0.000 0.251 44 G C -0.277 174.653 174.900 0.049 0.000 1.008 44 G CA 0.578 45.709 45.100 0.052 0.000 0.724 44 G HN 0.642 nan 8.290 nan 0.000 0.514 45 E N -1.620 118.620 120.200 0.068 0.000 2.393 45 E HA 0.569 4.922 4.350 0.004 0.000 0.273 45 E C 1.016 177.643 176.600 0.046 0.000 0.918 45 E CA -0.208 56.230 56.400 0.064 0.000 0.773 45 E CB 1.369 31.131 29.700 0.103 0.000 1.275 45 E HN 0.261 nan 8.360 nan 0.000 0.451 46 T N -1.674 112.881 114.554 0.002 0.000 2.990 46 T HA 0.242 4.594 4.350 0.004 0.000 0.249 46 T C 0.963 175.610 174.700 -0.088 0.000 1.039 46 T CA -0.284 61.782 62.100 -0.056 0.000 1.036 46 T CB 0.061 68.890 68.868 -0.066 0.000 0.994 46 T HN 0.218 nan 8.240 nan 0.000 0.489 47 L N 2.372 123.541 121.223 -0.090 0.000 2.525 47 L HA 0.248 4.591 4.340 0.004 0.000 0.278 47 L C 0.502 177.184 176.870 -0.313 0.000 1.218 47 L CA -0.031 54.675 54.840 -0.223 0.000 0.878 47 L CB 0.543 42.429 42.059 -0.289 0.000 1.127 47 L HN 0.430 nan 8.230 nan 0.000 0.492 48 M N 4.157 123.553 119.600 -0.339 0.000 2.300 48 M HA 0.372 4.854 4.480 0.004 0.000 0.348 48 M C -0.995 175.020 176.300 -0.475 0.000 1.151 48 M CA -0.265 54.881 55.300 -0.256 0.000 1.046 48 M CB 0.996 33.526 32.600 -0.117 0.000 1.647 48 M HN 0.511 nan 8.290 nan 0.000 0.451 49 H N 1.813 120.679 119.070 -0.341 0.000 2.731 49 H HA 0.373 4.932 4.556 0.004 0.000 0.368 49 H C -1.491 173.668 175.328 -0.283 0.000 1.168 49 H CA -0.787 55.032 56.048 -0.383 0.000 1.181 49 H CB 1.901 31.253 29.762 -0.684 0.000 1.743 49 H HN 0.725 nan 8.280 nan 0.000 0.547 50 E N 0.596 120.809 120.200 0.021 0.000 2.242 50 E HA 0.179 4.531 4.350 0.004 0.000 0.275 50 E C -0.374 176.259 176.600 0.054 0.000 1.002 50 E CA -0.672 55.767 56.400 0.065 0.000 0.841 50 E CB 1.595 31.329 29.700 0.057 0.000 1.109 50 E HN 0.549 nan 8.360 nan 0.000 0.394 51 c N 6.351 124.925 118.600 -0.044 0.000 2.211 51 c HA -0.009 4.563 4.570 0.004 0.000 0.393 51 c C -1.111 172.601 174.090 -0.631 0.000 1.531 51 c CA -0.828 55.204 56.329 -0.495 0.000 1.465 51 c CB -0.046 41.898 42.510 -0.945 0.000 2.534 51 c HN 0.657 nan 8.230 nan 0.000 0.592 52 P HA 0.121 nan 4.420 nan 0.000 0.240 52 P C -0.272 176.688 177.300 -0.567 0.000 1.190 52 P CA 1.129 63.799 63.100 -0.715 0.000 0.781 52 P CB 0.141 31.074 31.700 -1.279 0.000 0.931 53 D N -0.973 119.038 120.400 -0.648 0.000 2.318 53 D HA 0.090 4.733 4.640 0.004 0.000 0.233 53 D C -0.309 175.764 176.300 -0.380 0.000 1.348 53 D CA -0.617 53.155 54.000 -0.380 0.000 0.983 53 D CB -0.053 40.611 40.800 -0.227 0.000 1.416 53 D HN -0.164 nan 8.370 nan 0.000 0.558 54 Y N 2.299 122.527 120.300 -0.120 0.000 2.546 54 Y HA 0.071 4.624 4.550 0.005 0.000 0.287 54 Y C 1.764 177.612 175.900 -0.087 0.000 1.158 54 Y CA -0.034 58.020 58.100 -0.078 0.000 1.307 54 Y CB 0.387 38.852 38.460 0.008 0.000 1.036 54 Y HN 0.425 nan 8.280 nan 0.000 0.532 55 I N -1.076 119.516 120.570 0.037 0.000 2.499 55 I HA -0.132 4.040 4.170 0.004 0.000 0.243 55 I C 2.163 178.245 176.117 -0.058 0.000 1.085 55 I CA 0.994 62.295 61.300 0.002 0.000 1.422 55 I CB -1.569 36.430 38.000 -0.001 0.000 1.165 55 I HN 0.019 nan 8.210 nan 0.000 0.440 56 T N 1.358 115.847 114.554 -0.110 0.000 2.721 56 T HA -0.162 4.190 4.350 0.004 0.000 0.268 56 T C 1.656 176.239 174.700 -0.194 0.000 1.038 56 T CA 1.725 63.705 62.100 -0.199 0.000 1.145 56 T CB -0.663 67.964 68.868 -0.401 0.000 0.858 56 T HN 0.555 nan 8.240 nan 0.000 0.459 57 G N -0.041 108.656 108.800 -0.172 0.000 3.141 57 G HA2 0.464 4.426 3.960 0.004 0.000 0.218 57 G HA3 0.464 4.426 3.960 0.004 0.000 0.218 57 G C 0.757 175.668 174.900 0.019 0.000 1.170 57 G CA 0.251 45.287 45.100 -0.108 0.000 0.769 57 G HN 0.840 nan 8.290 nan 0.000 0.546 58 G N -0.020 108.767 108.800 -0.022 0.000 2.584 58 G HA2 -0.149 3.814 3.960 0.004 0.000 0.229 58 G HA3 -0.149 3.814 3.960 0.004 0.000 0.229 58 G C -2.731 172.149 174.900 -0.035 0.000 1.320 58 G CA -0.650 44.452 45.100 0.003 0.000 0.891 58 G HN 0.236 nan 8.290 nan 0.000 0.573 59 P HA 0.255 nan 4.420 nan 0.000 0.264 59 P C 0.164 177.314 177.300 -0.251 0.000 1.193 59 P CA 0.665 63.712 63.100 -0.089 0.000 0.763 59 P CB 0.155 31.828 31.700 -0.045 0.000 0.810 60 N N 0.157 118.585 118.700 -0.454 0.000 2.714 60 N HA -0.158 4.584 4.740 0.004 0.000 0.253 60 N C -0.592 173.906 175.510 -1.687 0.000 1.024 60 N CA 1.270 53.585 53.050 -1.224 0.000 0.726 60 N CB -1.408 36.464 38.487 -1.024 0.000 0.908 60 N HN 0.506 nan 8.380 nan 0.000 0.542 61 S N -1.836 113.162 115.700 -1.170 0.000 2.569 61 S HA 0.712 5.184 4.470 0.004 0.000 0.280 61 S C -0.458 173.874 174.600 -0.447 0.000 1.111 61 S CA -0.769 56.935 58.200 -0.827 0.000 0.887 61 S CB 2.841 65.733 63.200 -0.514 0.000 1.095 61 S HN 0.380 nan 8.310 nan 0.000 0.476 62 c N 2.978 121.320 118.600 -0.430 0.000 2.364 62 c HA 0.749 5.322 4.570 0.004 0.000 0.324 62 c C -0.799 172.877 174.090 -0.691 0.000 1.234 62 c CA -0.279 55.759 56.329 -0.484 0.000 1.417 62 c CB -0.211 42.053 42.510 -0.410 0.000 2.101 62 c HN 1.114 nan 8.230 nan 0.000 0.466 63 H N 3.601 122.204 119.070 -0.778 0.000 2.459 63 H HA 0.639 5.198 4.556 0.003 0.000 0.332 63 H C -1.406 173.419 175.328 -0.838 0.000 1.094 63 H CA -0.571 55.078 56.048 -0.665 0.000 1.224 63 H CB 0.651 30.167 29.762 -0.411 0.000 1.449 63 H HN 0.592 nan 8.280 nan 0.000 0.484 64 F N 4.177 123.390 119.950 -1.228 0.000 2.347 64 F HA 0.392 4.921 4.527 0.003 0.000 0.366 64 F C 1.129 176.466 175.800 -0.772 0.000 1.107 64 F CA -0.272 57.176 58.000 -0.918 0.000 1.058 64 F CB 1.331 39.612 39.000 -1.198 0.000 1.236 64 F HN 0.717 nan 8.300 nan 0.000 0.456 65 G N 2.553 111.179 108.800 -0.289 0.000 2.570 65 G HA2 0.122 4.084 3.960 0.004 0.000 0.276 65 G HA3 0.122 4.084 3.960 0.004 0.000 0.276 65 G C 0.860 175.814 174.900 0.090 0.000 1.346 65 G CA -0.498 44.565 45.100 -0.061 0.000 1.034 65 G HN 0.629 nan 8.290 nan 0.000 0.512 66 K N -0.985 119.453 120.400 0.064 0.000 2.097 66 K HA -0.138 4.185 4.320 0.004 0.000 0.206 66 K C 2.519 179.102 176.600 -0.028 0.000 1.049 66 K CA 1.386 57.688 56.287 0.024 0.000 0.933 66 K CB -0.076 32.421 32.500 -0.005 0.000 0.717 66 K HN 0.574 nan 8.250 nan 0.000 0.442 67 Q N -0.321 119.420 119.800 -0.099 0.000 2.181 67 Q HA -0.184 4.159 4.340 0.004 0.000 0.205 67 Q C 0.683 176.384 176.000 -0.499 0.000 0.980 67 Q CA 1.594 57.182 55.803 -0.358 0.000 0.862 67 Q CB 0.139 28.535 28.738 -0.569 0.000 0.905 67 Q HN 0.426 nan 8.270 nan 0.000 0.429 68 Y N -1.529 118.811 120.300 0.067 0.000 2.481 68 Y HA 0.260 4.813 4.550 0.005 0.000 0.247 68 Y C -0.070 175.977 175.900 0.244 0.000 1.151 68 Y CA -0.119 58.074 58.100 0.155 0.000 1.238 68 Y CB 1.186 39.760 38.460 0.189 0.000 1.179 68 Y HN -0.183 nan 8.280 nan 0.000 0.524 69 T N 1.270 115.982 114.554 0.263 0.000 2.779 69 T HA 0.566 4.918 4.350 0.004 0.000 0.280 69 T C -0.231 174.560 174.700 0.152 0.000 0.987 69 T CA -0.662 61.607 62.100 0.282 0.000 0.966 69 T CB 1.180 70.189 68.868 0.235 0.000 0.933 69 T HN 0.162 nan 8.240 nan 0.000 0.442 70 S N 3.143 118.940 115.700 0.162 0.000 2.618 70 S HA 0.788 5.260 4.470 0.004 0.000 0.277 70 S C -0.757 173.793 174.600 -0.082 0.000 1.138 70 S CA -1.198 57.022 58.200 0.032 0.000 0.844 70 S CB 1.379 64.600 63.200 0.035 0.000 1.127 70 S HN 0.396 nan 8.310 nan 0.000 0.474 71 M N 1.041 120.496 119.600 -0.242 0.000 2.471 71 M HA 0.359 4.841 4.480 0.004 0.000 0.309 71 M C -0.235 175.846 176.300 -0.365 0.000 1.186 71 M CA -0.107 54.803 55.300 -0.650 0.000 1.008 71 M CB -0.242 31.469 32.600 -1.481 0.000 1.551 71 M HN 0.998 nan 8.290 nan 0.000 0.477 72 W N 0.069 121.304 121.300 -0.108 0.000 4.435 72 W HA -0.227 4.435 4.660 0.004 0.000 0.351 72 W C 0.026 176.518 176.519 -0.044 0.000 1.319 72 W CA 0.406 57.702 57.345 -0.083 0.000 0.791 72 W CB -1.732 27.696 29.460 -0.053 0.000 2.419 72 W HN 0.787 nan 8.180 nan 0.000 1.406 73 R N 0.249 120.775 120.500 0.044 0.000 2.531 73 R HA 0.359 4.701 4.340 0.004 0.000 0.293 73 R C 0.275 176.532 176.300 -0.071 0.000 1.124 73 R CA -0.241 55.854 56.100 -0.008 0.000 0.945 73 R CB 0.989 31.256 30.300 -0.056 0.000 1.195 73 R HN -0.155 nan 8.270 nan 0.000 0.433 74 T N 3.920 118.466 114.554 -0.013 0.000 2.930 74 T HA 0.116 4.468 4.350 0.004 0.000 0.306 74 T C -0.597 174.036 174.700 -0.112 0.000 1.045 74 T CA 0.547 62.662 62.100 0.025 0.000 1.134 74 T CB 0.187 69.125 68.868 0.117 0.000 0.961 74 T HN 0.256 nan 8.240 nan 0.000 0.545 75 Y N 1.732 121.956 120.300 -0.127 0.000 2.328 75 Y HA 0.501 5.052 4.550 0.003 0.000 0.337 75 Y C 0.099 175.861 175.900 -0.229 0.000 1.008 75 Y CA -1.205 56.804 58.100 -0.152 0.000 1.129 75 Y CB 0.743 39.054 38.460 -0.248 0.000 1.185 75 Y HN 0.431 nan 8.280 nan 0.000 0.476 76 I N 5.650 126.075 120.570 -0.241 0.000 2.359 76 I HA 0.397 4.570 4.170 0.004 0.000 0.284 76 I C -0.293 175.659 176.117 -0.275 0.000 1.018 76 I CA -0.335 60.643 61.300 -0.536 0.000 1.173 76 I CB 0.513 37.954 38.000 -0.932 0.000 1.326 76 I HN 0.537 nan 8.210 nan 0.000 0.462 77 M N 5.572 125.100 119.600 -0.118 0.000 2.690 77 M HA 0.838 5.321 4.480 0.004 0.000 0.302 77 M C -1.063 175.280 176.300 0.072 0.000 1.234 77 M CA -0.747 54.599 55.300 0.077 0.000 0.853 77 M CB 3.095 35.773 32.600 0.131 0.000 1.748 77 M HN 0.550 nan 8.290 nan 0.000 0.469 78 M N 2.341 122.016 119.600 0.124 0.000 2.414 78 M HA 0.629 5.111 4.480 0.004 0.000 0.287 78 M C -2.459 173.888 176.300 0.079 0.000 1.181 78 M CA -0.755 54.620 55.300 0.125 0.000 0.933 78 M CB 2.587 35.290 32.600 0.171 0.000 1.732 78 M HN 0.796 nan 8.290 nan 0.000 0.486 79 V N 4.157 124.069 119.914 -0.005 0.000 2.555 79 V HA 0.701 4.823 4.120 0.004 0.000 0.302 79 V C -1.250 174.746 176.094 -0.164 0.000 1.038 79 V CA -0.329 61.847 62.300 -0.207 0.000 0.887 79 V CB 2.138 33.568 31.823 -0.655 0.000 0.991 79 V HN 1.042 nan 8.190 nan 0.000 0.434 80 N N 5.277 123.818 118.700 -0.264 0.000 2.370 80 N HA 0.795 5.537 4.740 0.004 0.000 0.303 80 N C -0.812 174.512 175.510 -0.311 0.000 1.103 80 N CA -0.288 52.464 53.050 -0.496 0.000 0.848 80 N CB 2.177 40.007 38.487 -1.095 0.000 1.235 80 N HN 0.834 nan 8.380 nan 0.000 0.496 81 A N 0.633 123.264 122.820 -0.316 0.000 2.304 81 A HA 0.697 5.019 4.320 0.004 0.000 0.314 81 A C -0.369 177.009 177.584 -0.342 0.000 1.187 81 A CA -0.588 51.242 52.037 -0.345 0.000 0.810 81 A CB 0.209 19.094 19.000 -0.192 0.000 1.183 81 A HN 0.870 nan 8.150 nan 0.000 0.487 82 T N 0.284 114.628 114.554 -0.349 0.000 2.893 82 T HA 0.752 5.104 4.350 0.004 0.000 0.291 82 T C -0.467 174.108 174.700 -0.208 0.000 1.028 82 T CA -0.799 61.154 62.100 -0.245 0.000 0.995 82 T CB 1.550 70.296 68.868 -0.202 0.000 1.051 82 T HN 0.840 nan 8.240 nan 0.000 0.470 83 N N 0.895 119.508 118.700 -0.144 0.000 3.038 83 N HA 0.283 5.026 4.740 0.004 0.000 0.307 83 N C 0.907 176.371 175.510 -0.077 0.000 1.441 83 N CA -1.079 51.905 53.050 -0.110 0.000 0.772 83 N CB 0.540 38.970 38.487 -0.095 0.000 1.651 83 N HN 0.590 nan 8.380 nan 0.000 0.593 84 Q N -1.075 118.690 119.800 -0.059 0.000 2.242 84 Q HA -0.100 4.242 4.340 0.004 0.000 0.211 84 Q C 0.840 176.819 176.000 -0.035 0.000 0.992 84 Q CA 1.760 57.538 55.803 -0.041 0.000 0.889 84 Q CB -0.280 28.438 28.738 -0.032 0.000 0.913 84 Q HN 0.550 nan 8.270 nan 0.000 0.422 85 M N -1.315 118.262 119.600 -0.037 0.000 2.556 85 M HA 0.222 4.704 4.480 0.004 0.000 0.245 85 M C 0.862 177.145 176.300 -0.027 0.000 1.128 85 M CA 0.754 56.038 55.300 -0.028 0.000 1.069 85 M CB 0.516 33.101 32.600 -0.024 0.000 1.469 85 M HN 0.213 nan 8.290 nan 0.000 0.494 86 G N 0.111 108.887 108.800 -0.040 0.000 2.339 86 G HA2 0.235 4.197 3.960 0.004 0.000 0.275 86 G HA3 0.235 4.197 3.960 0.004 0.000 0.275 86 G C -1.425 173.435 174.900 -0.068 0.000 1.323 86 G CA -0.210 44.868 45.100 -0.036 0.000 0.927 86 G HN 0.459 nan 8.290 nan 0.000 0.486 87 S N -1.841 113.820 115.700 -0.065 0.000 2.567 87 S HA 0.845 5.317 4.470 0.004 0.000 0.270 87 S C -1.016 173.513 174.600 -0.119 0.000 1.152 87 S CA 0.463 58.581 58.200 -0.136 0.000 0.835 87 S CB 1.531 64.632 63.200 -0.166 0.000 1.115 87 S HN 2.148 nan 8.310 nan 0.000 0.459 88 S N 0.520 116.089 115.700 -0.218 0.000 2.540 88 S HA 0.800 5.272 4.470 0.004 0.000 0.275 88 S C -1.884 172.557 174.600 -0.265 0.000 1.123 88 S CA -0.624 57.508 58.200 -0.115 0.000 0.907 88 S CB 0.614 63.794 63.200 -0.034 0.000 1.081 88 S HN 0.553 nan 8.310 nan 0.000 0.476 89 F N 2.630 122.591 119.950 0.019 0.000 2.450 89 F HA 0.480 5.004 4.527 -0.005 0.000 0.332 89 F C 1.116 176.937 175.800 0.035 0.000 1.093 89 F CA -0.446 57.565 58.000 0.019 0.000 1.003 89 F CB 1.879 40.892 39.000 0.021 0.000 1.151 89 F HN 0.627 nan 8.300 nan 0.000 0.474 90 S N 1.026 116.846 115.700 0.199 0.000 2.589 90 S HA 0.145 4.617 4.470 0.004 0.000 0.265 90 S C -0.263 174.447 174.600 0.182 0.000 1.342 90 S CA -1.155 57.143 58.200 0.163 0.000 1.005 90 S CB 0.466 63.740 63.200 0.123 0.000 0.909 90 S HN 0.511 nan 8.310 nan 0.000 0.555 91 D N 1.237 121.729 120.400 0.153 0.000 2.443 91 D HA 0.063 4.706 4.640 0.004 0.000 0.234 91 D C 0.325 176.710 176.300 0.141 0.000 1.172 91 D CA 0.518 54.605 54.000 0.144 0.000 0.878 91 D CB 0.207 41.092 40.800 0.141 0.000 1.204 91 D HN 0.633 nan 8.370 nan 0.000 0.453 92 E N 0.078 120.360 120.200 0.137 0.000 2.373 92 E HA 0.220 4.572 4.350 0.004 0.000 0.267 92 E C -0.484 176.187 176.600 0.119 0.000 1.032 92 E CA -0.427 56.028 56.400 0.092 0.000 0.889 92 E CB 0.919 30.654 29.700 0.058 0.000 0.984 92 E HN 0.133 nan 8.360 nan 0.000 0.425 93 L N 4.023 125.268 121.223 0.038 0.000 2.329 93 L HA 0.323 4.666 4.340 0.004 0.000 0.279 93 L C -1.644 175.204 176.870 -0.036 0.000 1.014 93 L CA -0.497 54.404 54.840 0.101 0.000 0.814 93 L CB 0.819 42.944 42.059 0.110 0.000 1.257 93 L HN 0.401 nan 8.230 nan 0.000 0.424 94 Y N 4.395 124.732 120.300 0.062 0.000 2.353 94 Y HA 0.585 5.138 4.550 0.004 0.000 0.340 94 Y C -0.305 175.627 175.900 0.052 0.000 0.972 94 Y CA -0.486 57.646 58.100 0.054 0.000 1.157 94 Y CB 1.534 40.025 38.460 0.052 0.000 1.157 94 Y HN 0.272 nan 8.280 nan 0.000 0.495 95 V N 4.211 124.195 119.914 0.115 0.000 2.531 95 V HA 0.340 4.462 4.120 0.004 0.000 0.301 95 V C -0.757 175.342 176.094 0.008 0.000 1.034 95 V CA -1.093 61.225 62.300 0.031 0.000 0.865 95 V CB 1.862 33.634 31.823 -0.085 0.000 0.995 95 V HN 0.623 nan 8.190 nan 0.000 0.424 96 D N 3.561 123.961 120.400 -0.001 0.000 2.344 96 D HA 0.295 4.938 4.640 0.004 0.000 0.239 96 D C 0.921 177.030 176.300 -0.319 0.000 1.064 96 D CA -0.393 53.552 54.000 -0.091 0.000 0.829 96 D CB 2.770 43.621 40.800 0.085 0.000 1.129 96 D HN 0.217 nan 8.370 nan 0.000 0.506 97 V N 2.421 122.022 119.914 -0.522 0.000 2.392 97 V HA -0.276 3.846 4.120 0.004 0.000 0.249 97 V C 2.318 178.105 176.094 -0.513 0.000 1.059 97 V CA 1.932 63.845 62.300 -0.645 0.000 1.051 97 V CB -0.785 30.588 31.823 -0.749 0.000 0.658 97 V HN 0.622 nan 8.190 nan 0.000 0.455 98 T N -0.723 113.422 114.554 -0.682 0.000 2.778 98 T HA -0.238 4.115 4.350 0.004 0.000 0.269 98 T C 1.375 175.692 174.700 -0.638 0.000 1.050 98 T CA 1.943 63.553 62.100 -0.817 0.000 1.137 98 T CB -0.414 67.711 68.868 -1.238 0.000 0.860 98 T HN 0.663 nan 8.240 nan 0.000 0.468 99 Y N 0.822 121.066 120.300 -0.094 0.000 2.555 99 Y HA 0.446 4.998 4.550 0.003 0.000 0.259 99 Y C 1.454 177.408 175.900 0.091 0.000 1.179 99 Y CA -0.697 57.397 58.100 -0.010 0.000 1.230 99 Y CB -0.160 38.302 38.460 0.003 0.000 1.146 99 Y HN 0.278 nan 8.280 nan 0.000 0.526 100 I N -3.273 117.353 120.570 0.093 0.000 3.833 100 I HA 0.346 4.519 4.170 0.004 0.000 0.328 100 I C -0.781 175.405 176.117 0.114 0.000 1.554 100 I CA -0.404 60.964 61.300 0.113 0.000 1.116 100 I CB 0.122 38.120 38.000 -0.003 0.000 1.182 100 I HN -0.265 nan 8.210 nan 0.000 0.459 101 V N 2.493 122.496 119.914 0.147 0.000 2.455 101 V HA 0.266 4.388 4.120 0.004 0.000 0.273 101 V C -0.020 176.208 176.094 0.223 0.000 1.045 101 V CA 0.157 62.539 62.300 0.137 0.000 0.976 101 V CB 0.885 32.741 31.823 0.054 0.000 0.993 101 V HN 0.545 nan 8.190 nan 0.000 0.475 102 Q N 7.407 127.312 119.800 0.174 0.000 2.269 102 Q HA 0.422 4.764 4.340 0.004 0.000 0.263 102 Q C -2.810 173.255 176.000 0.108 0.000 0.983 102 Q CA -1.746 54.150 55.803 0.154 0.000 0.777 102 Q CB 3.347 32.146 28.738 0.101 0.000 1.273 102 Q HN 0.458 nan 8.270 nan 0.000 0.440 103 P HA 0.132 nan 4.420 nan 0.000 0.274 103 P C -0.705 176.606 177.300 0.017 0.000 1.246 103 P CA -0.209 62.907 63.100 0.026 0.000 0.795 103 P CB 0.731 32.423 31.700 -0.013 0.000 1.006 104 D N 0.793 121.193 120.400 -0.000 0.000 2.360 104 D HA 0.194 4.836 4.640 0.004 0.000 0.242 104 D C -2.036 174.270 176.300 0.009 0.000 1.184 104 D CA -1.009 52.995 54.000 0.007 0.000 0.930 104 D CB -0.761 40.044 40.800 0.007 0.000 1.161 104 D HN 0.200 nan 8.370 nan 0.000 0.447 105 P HA 0.176 nan 4.420 nan 0.000 0.272 105 P C -2.431 174.902 177.300 0.055 0.000 1.223 105 P CA -0.866 62.244 63.100 0.018 0.000 0.784 105 P CB -0.096 31.614 31.700 0.016 0.000 0.923 106 P HA 0.121 nan 4.420 nan 0.000 0.271 106 P C -0.568 176.800 177.300 0.113 0.000 1.244 106 P CA 0.348 63.543 63.100 0.159 0.000 0.793 106 P CB 0.410 32.224 31.700 0.189 0.000 0.984 107 L N 0.175 121.482 121.223 0.141 0.000 2.303 107 L HA 0.362 4.705 4.340 0.004 0.000 0.266 107 L C 0.590 177.532 176.870 0.121 0.000 1.011 107 L CA -0.786 54.117 54.840 0.105 0.000 0.818 107 L CB 1.004 43.114 42.059 0.085 0.000 1.326 107 L HN 0.495 nan 8.230 nan 0.000 0.435 108 E N 0.482 120.736 120.200 0.090 0.000 2.513 108 E HA -0.233 4.120 4.350 0.004 0.000 0.257 108 E C -0.596 176.065 176.600 0.103 0.000 1.098 108 E CA 0.024 56.474 56.400 0.082 0.000 0.752 108 E CB -1.036 28.704 29.700 0.067 0.000 1.324 108 E HN 0.223 nan 8.360 nan 0.000 0.403 109 L N 0.680 121.969 121.223 0.110 0.000 2.513 109 L HA 0.305 4.647 4.340 0.004 0.000 0.272 109 L C 0.105 177.028 176.870 0.089 0.000 1.187 109 L CA 1.129 56.043 54.840 0.124 0.000 0.895 109 L CB 0.587 42.684 42.059 0.063 0.000 1.147 109 L HN 0.195 nan 8.230 nan 0.000 0.483 110 A N 4.808 127.679 122.820 0.085 0.000 2.475 110 A HA 0.837 5.159 4.320 0.004 0.000 0.301 110 A C -1.435 176.186 177.584 0.060 0.000 1.059 110 A CA -0.567 51.510 52.037 0.067 0.000 0.710 110 A CB 1.798 20.833 19.000 0.059 0.000 1.288 110 A HN 0.517 nan 8.150 nan 0.000 0.408 111 V N 1.113 121.077 119.914 0.082 0.000 2.841 111 V HA 0.651 4.773 4.120 0.004 0.000 0.310 111 V C -0.483 175.693 176.094 0.136 0.000 1.090 111 V CA -0.472 61.887 62.300 0.098 0.000 0.930 111 V CB 2.027 33.899 31.823 0.081 0.000 1.014 111 V HN 0.974 nan 8.190 nan 0.000 0.425 112 E N 1.206 121.520 120.200 0.190 0.000 2.308 112 E HA 0.475 4.828 4.350 0.004 0.000 0.275 112 E C -1.725 174.968 176.600 0.155 0.000 0.890 112 E CA -0.528 55.984 56.400 0.186 0.000 0.754 112 E CB 2.996 32.856 29.700 0.266 0.000 1.207 112 E HN 0.489 nan 8.360 nan 0.000 0.426 113 V N 4.085 124.054 119.914 0.093 0.000 2.498 113 V HA 0.344 4.466 4.120 0.004 0.000 0.279 113 V C -0.938 175.138 176.094 -0.030 0.000 1.048 113 V CA 0.003 62.346 62.300 0.071 0.000 0.967 113 V CB 0.869 32.764 31.823 0.120 0.000 0.988 113 V HN 0.469 nan 8.190 nan 0.000 0.473 114 K N 5.874 126.150 120.400 -0.206 0.000 2.394 114 K HA 0.468 4.790 4.320 0.004 0.000 0.260 114 K C -1.032 175.308 176.600 -0.434 0.000 0.967 114 K CA -0.259 55.768 56.287 -0.434 0.000 0.855 114 K CB 1.830 33.781 32.500 -0.914 0.000 1.101 114 K HN 0.761 nan 8.250 nan 0.000 0.433 115 Q N 3.424 123.072 119.800 -0.254 0.000 2.425 115 Q HA 0.283 4.625 4.340 0.004 0.000 0.254 115 Q C -1.853 174.046 176.000 -0.168 0.000 1.032 115 Q CA -1.605 54.065 55.803 -0.221 0.000 0.798 115 Q CB 1.417 30.064 28.738 -0.150 0.000 1.210 115 Q HN 0.386 nan 8.270 nan 0.000 0.491 116 P HA 0.153 nan 4.420 nan 0.000 0.307 116 P C -0.790 176.464 177.300 -0.077 0.000 1.306 116 P CA -0.511 62.537 63.100 -0.087 0.000 0.742 116 P CB 0.869 32.548 31.700 -0.035 0.000 1.349 117 E N -1.310 118.856 120.200 -0.056 0.000 2.151 117 E HA 0.408 4.761 4.350 0.004 0.000 0.275 117 E C -0.499 176.075 176.600 -0.044 0.000 0.936 117 E CA -0.313 56.057 56.400 -0.050 0.000 0.777 117 E CB 0.341 30.017 29.700 -0.041 0.000 1.108 117 E HN 0.641 nan 8.360 nan 0.000 0.401 118 D N 1.334 121.706 120.400 -0.046 0.000 3.594 118 D HA 0.090 4.733 4.640 0.004 0.000 0.197 118 D C 0.014 176.292 176.300 -0.037 0.000 1.142 118 D CA 1.370 55.346 54.000 -0.041 0.000 0.988 118 D CB -1.078 39.703 40.800 -0.031 0.000 0.822 118 D HN 0.773 nan 8.370 nan 0.000 0.420 119 R N 0.892 121.367 120.500 -0.043 0.000 6.824 119 R HA 0.499 4.841 4.340 0.004 0.000 0.243 119 R C 0.037 176.314 176.300 -0.039 0.000 0.881 119 R CA -0.195 55.886 56.100 -0.031 0.000 1.705 119 R CB -0.366 29.922 30.300 -0.019 0.000 1.161 119 R HN 0.901 nan 8.270 nan 0.000 0.845 120 K N 3.842 124.225 120.400 -0.028 0.000 2.513 120 K HA 0.046 4.369 4.320 0.004 0.000 0.275 120 K C -1.871 174.705 176.600 -0.039 0.000 1.025 120 K CA -0.418 55.845 56.287 -0.042 0.000 1.125 120 K CB 0.553 33.054 32.500 0.002 0.000 0.843 120 K HN 0.647 nan 8.250 nan 0.000 0.486 121 P HA 0.094 nan 4.420 nan 0.000 0.272 121 P C -0.878 176.363 177.300 -0.099 0.000 1.240 121 P CA 0.034 62.906 63.100 -0.380 0.000 0.791 121 P CB 0.330 31.439 31.700 -0.985 0.000 0.978 122 Y N -1.751 118.564 120.300 0.024 0.000 2.656 122 Y HA 0.593 5.145 4.550 0.004 0.000 0.334 122 Y C -1.783 174.282 175.900 0.275 0.000 1.179 122 Y CA -1.731 56.490 58.100 0.202 0.000 1.050 122 Y CB 0.359 38.874 38.460 0.092 0.000 1.308 122 Y HN 0.164 nan 8.280 nan 0.000 0.456 123 L N 3.813 125.286 121.223 0.418 0.000 2.276 123 L HA 0.337 4.679 4.340 0.004 0.000 0.286 123 L C -0.907 176.268 176.870 0.508 0.000 1.061 123 L CA -0.509 54.514 54.840 0.305 0.000 0.807 123 L CB 0.553 42.681 42.059 0.115 0.000 1.177 123 L HN 0.811 nan 8.230 nan 0.000 0.429 124 W N 8.311 129.747 121.300 0.227 0.000 2.329 124 W HA 0.503 5.166 4.660 0.004 0.000 0.312 124 W C -1.457 175.164 176.519 0.169 0.000 1.054 124 W CA -0.876 56.612 57.345 0.239 0.000 1.245 124 W CB 1.187 30.779 29.460 0.219 0.000 1.255 124 W HN 0.378 nan 8.180 nan 0.000 0.436 125 I N 6.955 127.440 120.570 -0.141 0.000 2.433 125 I HA 0.358 4.531 4.170 0.004 0.000 0.292 125 I C -0.204 175.691 176.117 -0.368 0.000 1.001 125 I CA -0.723 60.523 61.300 -0.090 0.000 1.119 125 I CB 1.918 40.032 38.000 0.190 0.000 1.289 125 I HN 0.241 nan 8.210 nan 0.000 0.438 126 K N 5.485 125.739 120.400 -0.243 0.000 2.469 126 K HA 0.658 4.981 4.320 0.004 0.000 0.254 126 K C -1.692 174.882 176.600 -0.044 0.000 0.939 126 K CA -0.784 55.236 56.287 -0.445 0.000 0.812 126 K CB 2.945 35.188 32.500 -0.429 0.000 1.301 126 K HN 0.665 nan 8.250 nan 0.000 0.433 127 W N -0.980 120.178 121.300 -0.237 0.000 2.923 127 W HA 0.620 5.282 4.660 0.004 0.000 0.373 127 W C -1.295 175.128 176.519 -0.160 0.000 1.205 127 W CA -0.760 56.479 57.345 -0.175 0.000 1.180 127 W CB 0.636 29.979 29.460 -0.194 0.000 1.477 127 W HN 0.267 nan 8.180 nan 0.000 0.581 128 S N 2.176 117.973 115.700 0.162 0.000 2.600 128 S HA 0.651 5.123 4.470 0.004 0.000 0.300 128 S C -2.500 172.247 174.600 0.246 0.000 1.087 128 S CA -1.281 56.975 58.200 0.093 0.000 0.965 128 S CB 2.007 65.246 63.200 0.066 0.000 1.089 128 S HN 0.317 nan 8.310 nan 0.000 0.496 129 P HA 0.243 nan 4.420 nan 0.000 0.271 129 P C -2.786 174.607 177.300 0.155 0.000 1.233 129 P CA -1.237 62.035 63.100 0.287 0.000 0.789 129 P CB -1.004 30.818 31.700 0.203 0.000 0.951 130 P HA 0.029 nan 4.420 nan 0.000 0.270 130 P C 0.326 177.632 177.300 0.010 0.000 1.223 130 P CA 0.285 63.409 63.100 0.040 0.000 0.785 130 P CB -0.064 31.632 31.700 -0.007 0.000 0.923 131 T N 1.756 116.317 114.554 0.010 0.000 2.860 131 T HA 0.214 4.567 4.350 0.004 0.000 0.299 131 T C 1.068 175.757 174.700 -0.018 0.000 1.045 131 T CA -0.158 61.946 62.100 0.006 0.000 1.071 131 T CB -0.545 68.330 68.868 0.013 0.000 0.985 131 T HN 0.424 nan 8.240 nan 0.000 0.537 132 L N 1.099 122.314 121.223 -0.014 0.000 4.800 132 L HA -0.144 4.198 4.340 0.004 0.000 0.412 132 L C 0.046 176.879 176.870 -0.061 0.000 1.063 132 L CA 0.132 54.961 54.840 -0.019 0.000 1.114 132 L CB -1.717 40.338 42.059 -0.007 0.000 2.089 132 L HN 0.628 nan 8.230 nan 0.000 0.686 133 I N 0.546 121.049 120.570 -0.111 0.000 2.392 133 I HA 0.211 4.383 4.170 0.004 0.000 0.295 133 I C 0.516 176.610 176.117 -0.038 0.000 0.985 133 I CA -0.102 61.068 61.300 -0.216 0.000 1.221 133 I CB 1.593 39.323 38.000 -0.449 0.000 1.366 133 I HN -0.045 nan 8.210 nan 0.000 0.467 134 D N 6.966 127.419 120.400 0.088 0.000 2.518 134 D HA 0.228 4.870 4.640 0.004 0.000 0.230 134 D C 0.806 177.245 176.300 0.233 0.000 1.138 134 D CA -0.142 53.963 54.000 0.176 0.000 0.964 134 D CB 0.625 41.568 40.800 0.237 0.000 1.011 134 D HN 0.429 nan 8.370 nan 0.000 0.517 135 L N 1.994 123.314 121.223 0.161 0.000 2.240 135 L HA -0.047 4.296 4.340 0.004 0.000 0.211 135 L C 2.287 179.244 176.870 0.146 0.000 1.106 135 L CA 0.449 55.393 54.840 0.174 0.000 0.793 135 L CB -0.067 42.077 42.059 0.141 0.000 0.927 135 L HN 0.106 nan 8.230 nan 0.000 0.446 136 K N 0.076 120.548 120.400 0.121 0.000 2.097 136 K HA -0.104 4.218 4.320 0.004 0.000 0.206 136 K C 2.014 178.676 176.600 0.103 0.000 1.049 136 K CA 1.874 58.218 56.287 0.096 0.000 0.933 136 K CB -0.709 31.835 32.500 0.074 0.000 0.717 136 K HN 0.420 nan 8.250 nan 0.000 0.442 137 T N -2.714 111.919 114.554 0.132 0.000 3.100 137 T HA 0.191 4.543 4.350 0.004 0.000 0.253 137 T C 1.374 176.175 174.700 0.168 0.000 1.118 137 T CA 0.629 62.812 62.100 0.138 0.000 1.058 137 T CB 0.085 69.043 68.868 0.149 0.000 0.953 137 T HN 0.332 nan 8.240 nan 0.000 0.515 138 G N 0.791 109.697 108.800 0.177 0.000 2.155 138 G HA2 -0.304 3.659 3.960 0.004 0.000 0.257 138 G HA3 -0.304 3.659 3.960 0.004 0.000 0.257 138 G C 0.684 175.710 174.900 0.209 0.000 0.983 138 G CA 0.293 45.489 45.100 0.160 0.000 0.676 138 G HN 0.597 nan 8.290 nan 0.000 0.528 139 W N -0.716 120.643 121.300 0.099 0.000 2.338 139 W HA 0.167 4.829 4.660 0.003 0.000 0.304 139 W C 0.329 176.919 176.519 0.117 0.000 1.212 139 W CA 1.217 58.628 57.345 0.111 0.000 1.264 139 W CB 0.022 29.552 29.460 0.118 0.000 1.142 139 W HN 0.240 nan 8.180 nan 0.000 0.512 140 F N 0.854 120.802 119.950 -0.004 0.000 2.520 140 F HA 0.351 4.880 4.527 0.004 0.000 0.322 140 F C -0.388 175.373 175.800 -0.066 0.000 1.103 140 F CA -0.429 57.501 58.000 -0.117 0.000 0.926 140 F CB 1.745 40.736 39.000 -0.015 0.000 1.154 140 F HN -0.486 nan 8.300 nan 0.000 0.453 141 T N 6.429 120.905 114.554 -0.131 0.000 2.812 141 T HA 0.560 4.913 4.350 0.004 0.000 0.282 141 T C -1.518 173.182 174.700 -0.000 0.000 0.990 141 T CA -0.475 61.609 62.100 -0.026 0.000 0.960 141 T CB 1.392 70.167 68.868 -0.154 0.000 0.948 141 T HN 0.332 nan 8.240 nan 0.000 0.438 142 L N 3.887 125.144 121.223 0.057 0.000 2.346 142 L HA 0.688 5.030 4.340 0.004 0.000 0.276 142 L C -1.039 175.674 176.870 -0.262 0.000 1.006 142 L CA -0.764 54.018 54.840 -0.097 0.000 0.817 142 L CB 1.359 43.333 42.059 -0.141 0.000 1.272 142 L HN 0.596 nan 8.230 nan 0.000 0.421 143 L N 3.886 124.906 121.223 -0.338 0.000 2.333 143 L HA 0.578 4.920 4.340 0.004 0.000 0.269 143 L C -1.353 175.343 176.870 -0.289 0.000 1.010 143 L CA -0.827 53.880 54.840 -0.222 0.000 0.818 143 L CB 1.886 43.931 42.059 -0.024 0.000 1.306 143 L HN 0.422 nan 8.230 nan 0.000 0.430 144 Y N -0.383 119.941 120.300 0.039 0.000 2.545 144 Y HA 0.521 5.074 4.550 0.004 0.000 0.348 144 Y C -0.442 175.441 175.900 -0.029 0.000 1.002 144 Y CA -0.754 57.377 58.100 0.053 0.000 1.039 144 Y CB 2.260 40.739 38.460 0.031 0.000 1.271 144 Y HN 0.445 nan 8.280 nan 0.000 0.467 145 E N 1.917 122.157 120.200 0.066 0.000 2.293 145 E HA 0.593 4.946 4.350 0.004 0.000 0.270 145 E C -1.465 175.046 176.600 -0.149 0.000 0.879 145 E CA -0.657 55.697 56.400 -0.078 0.000 0.756 145 E CB 2.425 31.972 29.700 -0.255 0.000 1.208 145 E HN 0.487 nan 8.360 nan 0.000 0.428 146 I N 2.824 123.307 120.570 -0.145 0.000 2.525 146 I HA 0.474 4.647 4.170 0.004 0.000 0.301 146 I C -0.195 175.928 176.117 0.010 0.000 0.992 146 I CA -0.680 60.547 61.300 -0.121 0.000 1.162 146 I CB 1.479 39.331 38.000 -0.247 0.000 1.332 146 I HN 0.414 nan 8.210 nan 0.000 0.458 147 R N 6.640 127.069 120.500 -0.118 0.000 2.795 147 R HA 0.923 5.265 4.340 0.004 0.000 0.275 147 R C -1.688 174.630 176.300 0.029 0.000 0.981 147 R CA -0.884 55.110 56.100 -0.177 0.000 0.917 147 R CB 2.124 32.016 30.300 -0.680 0.000 1.202 147 R HN 0.690 nan 8.270 nan 0.000 0.469 148 L N -1.333 120.074 121.223 0.308 0.000 2.518 148 L HA 0.754 5.097 4.340 0.004 0.000 0.257 148 L C -1.619 175.433 176.870 0.303 0.000 0.980 148 L CA -1.062 54.004 54.840 0.377 0.000 0.837 148 L CB 2.748 44.946 42.059 0.232 0.000 1.410 148 L HN 0.874 nan 8.230 nan 0.000 0.410 149 K N 1.901 122.331 120.400 0.050 0.000 2.589 149 K HA 0.572 4.895 4.320 0.004 0.000 0.265 149 K C -2.973 173.396 176.600 -0.385 0.000 0.935 149 K CA -1.197 54.895 56.287 -0.326 0.000 0.850 149 K CB 2.936 34.723 32.500 -1.189 0.000 1.372 149 K HN 0.484 nan 8.250 nan 0.000 0.420 150 P HA 0.100 nan 4.420 nan 0.000 0.274 150 P C -0.914 176.156 177.300 -0.382 0.000 1.246 150 P CA -0.319 62.469 63.100 -0.520 0.000 0.795 150 P CB 0.543 31.898 31.700 -0.576 0.000 1.006 151 E N 1.406 121.450 120.200 -0.261 0.000 2.383 151 E HA -0.013 4.339 4.350 0.004 0.000 0.264 151 E C 0.444 176.921 176.600 -0.206 0.000 1.050 151 E CA 0.113 56.387 56.400 -0.210 0.000 0.896 151 E CB 0.238 29.872 29.700 -0.110 0.000 0.982 151 E HN 0.444 nan 8.360 nan 0.000 0.424 152 K N -1.547 118.739 120.400 -0.189 0.000 3.587 152 K HA -0.215 4.107 4.320 0.004 0.000 0.294 152 K C 0.095 176.584 176.600 -0.185 0.000 1.279 152 K CA 0.869 57.059 56.287 -0.161 0.000 1.004 152 K CB -1.560 30.865 32.500 -0.126 0.000 1.276 152 K HN 0.601 nan 8.250 nan 0.000 0.459 153 A N 0.886 123.556 122.820 -0.248 0.000 2.425 153 A HA 0.548 4.870 4.320 0.004 0.000 0.249 153 A C 1.478 178.925 177.584 -0.228 0.000 1.084 153 A CA 0.635 52.531 52.037 -0.235 0.000 0.781 153 A CB 0.591 19.426 19.000 -0.275 0.000 1.019 153 A HN 0.402 nan 8.150 nan 0.000 0.490 154 A N 1.743 124.471 122.820 -0.153 0.000 2.067 154 A HA 0.170 4.492 4.320 0.004 0.000 0.217 154 A C 0.724 178.244 177.584 -0.106 0.000 1.156 154 A CA 0.935 52.905 52.037 -0.113 0.000 0.683 154 A CB -0.071 18.891 19.000 -0.064 0.000 0.808 154 A HN 0.829 nan 8.150 nan 0.000 0.455 155 E N -1.884 118.241 120.200 -0.125 0.000 2.293 155 E HA 0.359 4.711 4.350 0.004 0.000 0.270 155 E C -1.687 174.855 176.600 -0.096 0.000 0.879 155 E CA -0.788 55.581 56.400 -0.052 0.000 0.756 155 E CB 1.193 30.896 29.700 0.004 0.000 1.208 155 E HN 0.457 nan 8.360 nan 0.000 0.428 156 W N 1.802 123.059 121.300 -0.072 0.000 2.261 156 W HA 0.158 4.820 4.660 0.004 0.000 0.323 156 W C 0.490 176.968 176.519 -0.068 0.000 1.243 156 W CA -0.255 57.034 57.345 -0.094 0.000 1.210 156 W CB 0.710 30.062 29.460 -0.180 0.000 1.149 156 W HN 0.211 nan 8.180 nan 0.000 0.562 157 E N 3.136 123.450 120.200 0.190 0.000 2.197 157 E HA 0.356 4.709 4.350 0.004 0.000 0.281 157 E C -0.765 175.837 176.600 0.004 0.000 0.995 157 E CA -0.698 55.746 56.400 0.074 0.000 0.808 157 E CB 1.595 31.352 29.700 0.094 0.000 1.093 157 E HN 0.304 nan 8.360 nan 0.000 0.394 158 I N 3.130 123.613 120.570 -0.145 0.000 2.404 158 I HA 0.189 4.361 4.170 0.004 0.000 0.293 158 I C 0.007 175.914 176.117 -0.350 0.000 0.992 158 I CA -0.489 60.729 61.300 -0.136 0.000 1.149 158 I CB 1.072 39.047 38.000 -0.042 0.000 1.315 158 I HN 0.240 nan 8.210 nan 0.000 0.446 159 H N 5.998 125.043 119.070 -0.043 0.000 2.658 159 H HA 0.251 4.809 4.556 0.004 0.000 0.337 159 H C -1.177 174.068 175.328 -0.139 0.000 1.009 159 H CA -0.632 55.347 56.048 -0.116 0.000 1.231 159 H CB 2.093 31.623 29.762 -0.387 0.000 1.508 159 H HN 0.469 nan 8.280 nan 0.000 0.517 160 F N 2.465 122.411 119.950 -0.006 0.000 2.472 160 F HA 0.318 4.847 4.527 0.004 0.000 0.364 160 F C 0.645 176.489 175.800 0.073 0.000 1.090 160 F CA -0.293 57.740 58.000 0.055 0.000 1.188 160 F CB 0.647 39.719 39.000 0.121 0.000 1.105 160 F HN 0.629 nan 8.300 nan 0.000 0.536 161 A N 5.091 127.641 122.820 -0.450 0.000 2.308 161 A HA 0.458 4.780 4.320 0.004 0.000 0.217 161 A C 1.490 178.918 177.584 -0.260 0.000 1.216 161 A CA 0.456 52.397 52.037 -0.160 0.000 0.864 161 A CB -1.138 17.937 19.000 0.126 0.000 0.902 161 A HN 1.374 nan 8.150 nan 0.000 0.499 162 G N 0.346 108.494 108.800 -1.086 0.000 2.634 162 G HA2 -0.389 3.574 3.960 0.004 0.000 0.309 162 G HA3 -0.389 3.574 3.960 0.004 0.000 0.309 162 G C 0.600 175.469 174.900 -0.051 0.000 1.265 162 G CA 0.749 45.494 45.100 -0.591 0.000 0.998 162 G HN 0.506 nan 8.290 nan 0.000 0.551 163 Q N 0.757 120.614 119.800 0.094 0.000 2.319 163 Q HA 0.145 4.487 4.340 0.004 0.000 0.202 163 Q C 1.059 177.213 176.000 0.257 0.000 0.896 163 Q CA 0.034 55.967 55.803 0.217 0.000 0.942 163 Q CB 0.352 29.163 28.738 0.122 0.000 1.083 163 Q HN 0.677 nan 8.270 nan 0.000 0.510 164 Q N 0.776 120.677 119.800 0.169 0.000 2.421 164 Q HA 0.033 4.375 4.340 0.004 0.000 0.255 164 Q C 0.587 176.451 176.000 -0.226 0.000 1.013 164 Q CA 0.674 56.478 55.803 0.001 0.000 0.895 164 Q CB 0.514 29.259 28.738 0.011 0.000 1.271 164 Q HN 0.108 nan 8.270 nan 0.000 0.460 165 T N -2.225 111.968 114.554 -0.600 0.000 3.214 165 T HA 0.189 4.541 4.350 0.004 0.000 0.264 165 T C -0.195 173.366 174.700 -1.898 0.000 1.012 165 T CA -0.426 60.820 62.100 -1.423 0.000 0.901 165 T CB -0.226 68.114 68.868 -0.880 0.000 1.070 165 T HN 0.699 nan 8.240 nan 0.000 0.561 166 E N -0.237 119.154 120.200 -1.349 0.000 2.430 166 E HA 0.705 5.058 4.350 0.004 0.000 0.279 166 E C -1.882 174.446 176.600 -0.454 0.000 1.003 166 E CA -1.191 54.529 56.400 -1.134 0.000 0.801 166 E CB 1.517 30.628 29.700 -0.983 0.000 1.313 166 E HN 0.099 nan 8.360 nan 0.000 0.459 167 F N 0.006 119.665 119.950 -0.486 0.000 2.719 167 F HA 0.501 5.031 4.527 0.004 0.000 0.309 167 F C -1.738 174.048 175.800 -0.023 0.000 1.138 167 F CA -0.584 57.353 58.000 -0.104 0.000 0.943 167 F CB 2.091 41.168 39.000 0.129 0.000 1.304 167 F HN 0.437 nan 8.300 nan 0.000 0.445 168 K N 4.701 124.947 120.400 -0.257 0.000 2.397 168 K HA 0.687 5.009 4.320 0.004 0.000 0.253 168 K C -1.587 174.976 176.600 -0.061 0.000 0.932 168 K CA -0.660 55.613 56.287 -0.023 0.000 0.795 168 K CB 2.677 35.014 32.500 -0.271 0.000 1.159 168 K HN 0.474 nan 8.250 nan 0.000 0.424 169 I N 4.177 124.832 120.570 0.143 0.000 2.466 169 I HA 0.157 4.330 4.170 0.004 0.000 0.289 169 I C 0.533 176.741 176.117 0.151 0.000 1.026 169 I CA -0.630 60.716 61.300 0.076 0.000 1.078 169 I CB 1.615 39.613 38.000 -0.002 0.000 1.249 169 I HN 0.448 nan 8.210 nan 0.000 0.429 170 L N 2.678 123.973 121.223 0.120 0.000 2.185 170 L HA 0.190 4.533 4.340 0.004 0.000 0.198 170 L C 1.115 178.104 176.870 0.199 0.000 1.079 170 L CA 1.210 56.156 54.840 0.177 0.000 0.780 170 L CB -0.506 41.615 42.059 0.103 0.000 0.955 170 L HN 0.435 nan 8.230 nan 0.000 0.462 171 S N 1.405 117.174 115.700 0.115 0.000 2.955 171 S HA 0.456 4.928 4.470 0.004 0.000 0.294 171 S C 0.219 174.799 174.600 -0.033 0.000 1.198 171 S CA -0.231 58.014 58.200 0.075 0.000 1.008 171 S CB -0.305 62.919 63.200 0.040 0.000 1.279 171 S HN 0.045 nan 8.310 nan 0.000 0.508 172 L N 1.915 123.118 121.223 -0.034 0.000 2.397 172 L HA 0.563 4.905 4.340 0.004 0.000 0.266 172 L C -0.156 176.605 176.870 -0.183 0.000 1.040 172 L CA -1.160 53.542 54.840 -0.229 0.000 0.800 172 L CB 0.650 42.417 42.059 -0.486 0.000 1.324 172 L HN 0.460 nan 8.230 nan 0.000 0.469 173 H N -0.282 118.892 119.070 0.173 0.000 2.517 173 H HA 0.285 4.843 4.556 0.004 0.000 0.317 173 H C -2.306 173.055 175.328 0.054 0.000 1.080 173 H CA -1.579 54.550 56.048 0.135 0.000 1.301 173 H CB 0.824 30.663 29.762 0.128 0.000 1.425 173 H HN 0.259 nan 8.280 nan 0.000 0.471 174 P HA 0.013 nan 4.420 nan 0.000 0.268 174 P C 1.047 178.401 177.300 0.089 0.000 1.205 174 P CA 0.973 64.141 63.100 0.114 0.000 0.771 174 P CB 0.784 32.597 31.700 0.188 0.000 0.858 175 G N 0.810 109.641 108.800 0.051 0.000 2.267 175 G HA2 -0.278 3.685 3.960 0.004 0.000 0.257 175 G HA3 -0.278 3.685 3.960 0.004 0.000 0.257 175 G C 0.370 175.283 174.900 0.021 0.000 0.998 175 G CA 0.142 45.265 45.100 0.037 0.000 0.620 175 G HN 0.642 nan 8.290 nan 0.000 0.529 176 Q N 1.023 120.846 119.800 0.038 0.000 2.293 176 Q HA 0.589 4.932 4.340 0.004 0.000 0.251 176 Q C 0.309 176.315 176.000 0.010 0.000 0.930 176 Q CA -0.157 55.629 55.803 -0.030 0.000 0.893 176 Q CB 0.730 29.425 28.738 -0.072 0.000 1.215 176 Q HN 0.451 nan 8.270 nan 0.000 0.425 177 K N 3.204 123.565 120.400 -0.064 0.000 2.172 177 K HA 0.255 4.577 4.320 0.004 0.000 0.276 177 K C -1.309 175.253 176.600 -0.063 0.000 1.013 177 K CA -0.406 55.900 56.287 0.031 0.000 0.913 177 K CB 0.516 33.039 32.500 0.038 0.000 1.055 177 K HN 0.602 nan 8.250 nan 0.000 0.461 178 Y N 2.747 123.062 120.300 0.025 0.000 2.429 178 Y HA 0.332 4.884 4.550 0.004 0.000 0.342 178 Y C -0.447 175.450 175.900 -0.005 0.000 1.004 178 Y CA -0.948 57.149 58.100 -0.005 0.000 1.075 178 Y CB 1.514 39.966 38.460 -0.012 0.000 1.214 178 Y HN 0.420 nan 8.280 nan 0.000 0.455 179 L N 3.373 124.639 121.223 0.071 0.000 2.292 179 L HA 0.566 4.908 4.340 0.004 0.000 0.284 179 L C -0.691 176.199 176.870 0.033 0.000 1.065 179 L CA -0.311 54.472 54.840 -0.095 0.000 0.806 179 L CB 1.168 43.191 42.059 -0.061 0.000 1.175 179 L HN 0.350 nan 8.230 nan 0.000 0.431 180 V N 3.786 123.645 119.914 -0.091 0.000 2.540 180 V HA 0.563 4.686 4.120 0.004 0.000 0.302 180 V C -0.296 175.728 176.094 -0.118 0.000 1.035 180 V CA -0.693 61.592 62.300 -0.026 0.000 0.873 180 V CB 1.816 33.627 31.823 -0.019 0.000 0.992 180 V HN 0.760 nan 8.190 nan 0.000 0.428 181 Q N 1.839 121.536 119.800 -0.171 0.000 2.484 181 Q HA 0.820 5.162 4.340 0.004 0.000 0.285 181 Q C -1.608 174.371 176.000 -0.034 0.000 1.097 181 Q CA -0.788 54.917 55.803 -0.163 0.000 0.802 181 Q CB 3.236 31.770 28.738 -0.341 0.000 1.444 181 Q HN 0.518 nan 8.270 nan 0.000 0.429 182 V N 1.073 121.026 119.914 0.066 0.000 2.789 182 V HA 0.746 4.869 4.120 0.004 0.000 0.311 182 V C -1.566 174.508 176.094 -0.033 0.000 1.073 182 V CA -0.442 61.812 62.300 -0.077 0.000 0.921 182 V CB 1.989 33.463 31.823 -0.583 0.000 1.009 182 V HN 0.833 nan 8.190 nan 0.000 0.426 183 R N 4.620 124.939 120.500 -0.302 0.000 2.888 183 R HA 0.954 5.296 4.340 0.004 0.000 0.264 183 R C -1.016 175.245 176.300 -0.064 0.000 1.045 183 R CA -0.519 55.338 56.100 -0.405 0.000 0.962 183 R CB 1.561 31.181 30.300 -1.134 0.000 1.210 183 R HN 0.902 nan 8.270 nan 0.000 0.479 184 C N -0.525 118.821 119.300 0.077 0.000 2.994 184 C HA 0.845 5.307 4.460 0.004 0.000 0.304 184 C C -1.186 173.837 174.990 0.055 0.000 1.273 184 C CA -0.979 58.084 59.018 0.074 0.000 1.537 184 C CB 1.841 29.459 27.740 -0.203 0.000 2.001 184 C HN 1.108 nan 8.230 nan 0.000 0.471 185 K N 0.520 120.751 120.400 -0.282 0.000 2.477 185 K HA 0.848 5.170 4.320 0.004 0.000 0.255 185 K C -3.254 173.161 176.600 -0.308 0.000 0.952 185 K CA -1.445 54.576 56.287 -0.443 0.000 0.826 185 K CB 1.808 33.627 32.500 -1.134 0.000 1.331 185 K HN 0.420 nan 8.250 nan 0.000 0.437 186 P HA -0.030 nan 4.420 nan 0.000 0.271 186 P C -0.156 176.895 177.300 -0.414 0.000 1.244 186 P CA -0.127 62.804 63.100 -0.282 0.000 0.793 186 P CB 0.392 31.845 31.700 -0.411 0.000 0.984 187 D N -0.798 119.315 120.400 -0.478 0.000 2.149 187 D HA -0.209 4.433 4.640 0.004 0.000 0.194 187 D C 0.126 175.978 176.300 -0.747 0.000 1.001 187 D CA 2.110 55.755 54.000 -0.592 0.000 0.849 187 D CB -0.907 39.503 40.800 -0.649 0.000 0.939 187 D HN 0.462 nan 8.370 nan 0.000 0.449 188 H N -0.405 118.482 119.070 -0.304 0.000 2.970 188 H HA 0.666 5.224 4.556 0.004 0.000 0.315 188 H C 0.728 175.886 175.328 -0.283 0.000 0.992 188 H CA -0.075 55.816 56.048 -0.261 0.000 1.363 188 H CB 1.392 31.047 29.762 -0.178 0.000 1.532 188 H HN 0.380 nan 8.280 nan 0.000 0.514 189 G N 1.583 110.224 108.800 -0.265 0.000 2.367 189 G HA2 0.089 4.052 3.960 0.004 0.000 0.272 189 G HA3 0.089 4.052 3.960 0.004 0.000 0.272 189 G C -2.110 172.512 174.900 -0.464 0.000 1.271 189 G CA -0.870 44.053 45.100 -0.296 0.000 0.893 189 G HN 0.278 nan 8.290 nan 0.000 0.485 190 Y N -0.485 119.730 120.300 -0.142 0.000 2.420 190 Y HA 0.591 5.144 4.550 0.004 0.000 0.334 190 Y C 0.236 176.051 175.900 -0.142 0.000 1.094 190 Y CA -0.388 57.640 58.100 -0.121 0.000 1.126 190 Y CB 1.306 39.756 38.460 -0.017 0.000 1.217 190 Y HN 0.581 nan 8.280 nan 0.000 0.462 191 W N 2.271 123.594 121.300 0.038 0.000 2.193 191 W HA 0.232 4.894 4.660 0.004 0.000 0.338 191 W C 0.730 177.190 176.519 -0.098 0.000 1.310 191 W CA -0.241 57.046 57.345 -0.095 0.000 1.243 191 W CB 0.545 29.892 29.460 -0.188 0.000 1.165 191 W HN 0.571 nan 8.180 nan 0.000 0.566 192 S N 2.701 118.492 115.700 0.152 0.000 2.596 192 S HA 0.549 5.022 4.470 0.004 0.000 0.260 192 S C 0.317 174.860 174.600 -0.095 0.000 1.336 192 S CA -0.629 57.585 58.200 0.024 0.000 0.993 192 S CB 0.660 63.859 63.200 -0.001 0.000 0.923 192 S HN 0.707 nan 8.310 nan 0.000 0.567 193 A N 0.484 123.257 122.820 -0.080 0.000 2.466 193 A HA 0.334 4.656 4.320 0.004 0.000 0.238 193 A C -0.102 177.386 177.584 -0.160 0.000 1.074 193 A CA -0.561 51.419 52.037 -0.096 0.000 0.774 193 A CB -0.495 18.495 19.000 -0.016 0.000 1.015 193 A HN 0.792 nan 8.150 nan 0.000 0.498 194 W N 1.452 122.678 121.300 -0.124 0.000 2.193 194 W HA 0.329 4.991 4.660 0.004 0.000 0.338 194 W C 1.260 177.703 176.519 -0.126 0.000 1.310 194 W CA 0.641 57.882 57.345 -0.173 0.000 1.243 194 W CB 0.508 29.810 29.460 -0.262 0.000 1.165 194 W HN 0.867 nan 8.180 nan 0.000 0.566 195 S N 3.606 119.392 115.700 0.143 0.000 2.580 195 S HA 0.236 4.708 4.470 0.004 0.000 0.266 195 S C -2.098 172.531 174.600 0.049 0.000 1.354 195 S CA -1.376 56.864 58.200 0.067 0.000 1.008 195 S CB 0.173 63.393 63.200 0.033 0.000 0.898 195 S HN 0.204 nan 8.310 nan 0.000 0.555 196 P HA 0.249 nan 4.420 nan 0.000 0.269 196 P C -0.431 176.847 177.300 -0.037 0.000 1.217 196 P CA -0.186 62.925 63.100 0.017 0.000 0.783 196 P CB 0.051 31.777 31.700 0.043 0.000 0.898 197 A N 1.758 124.518 122.820 -0.099 0.000 2.351 197 A HA 0.545 4.867 4.320 0.004 0.000 0.257 197 A C 0.459 177.852 177.584 -0.319 0.000 1.087 197 A CA 0.015 51.875 52.037 -0.295 0.000 0.798 197 A CB -0.367 18.300 19.000 -0.556 0.000 1.033 197 A HN 0.624 nan 8.150 nan 0.000 0.488 198 T N -1.088 113.279 114.554 -0.311 0.000 2.918 198 T HA 0.745 5.097 4.350 0.004 0.000 0.286 198 T C -0.611 173.870 174.700 -0.365 0.000 1.026 198 T CA -0.419 61.576 62.100 -0.174 0.000 1.031 198 T CB 0.865 69.721 68.868 -0.019 0.000 1.046 198 T HN 0.298 nan 8.240 nan 0.000 0.479 199 F N 0.759 120.747 119.950 0.064 0.000 2.522 199 F HA 0.780 5.309 4.527 0.004 0.000 0.324 199 F C -0.284 175.557 175.800 0.069 0.000 1.077 199 F CA -1.288 56.752 58.000 0.066 0.000 0.944 199 F CB 1.926 40.953 39.000 0.044 0.000 1.175 199 F HN 0.526 nan 8.300 nan 0.000 0.468 200 I N 2.365 123.077 120.570 0.237 0.000 2.571 200 I HA 0.287 4.459 4.170 0.004 0.000 0.289 200 I C -1.328 174.885 176.117 0.160 0.000 1.115 200 I CA -0.443 60.956 61.300 0.164 0.000 1.045 200 I CB 1.600 39.665 38.000 0.109 0.000 1.238 200 I HN 0.396 nan 8.210 nan 0.000 0.424 201 Q N 7.026 126.894 119.800 0.112 0.000 2.314 201 Q HA 0.391 4.733 4.340 0.004 0.000 0.257 201 Q C -0.752 175.276 176.000 0.047 0.000 0.975 201 Q CA -0.492 55.361 55.803 0.082 0.000 0.933 201 Q CB 1.420 30.192 28.738 0.057 0.000 1.195 201 Q HN 0.467 nan 8.270 nan 0.000 0.426 202 I N 7.160 127.746 120.570 0.027 0.000 2.379 202 I HA 0.168 4.341 4.170 0.004 0.000 0.290 202 I C -1.899 174.181 176.117 -0.061 0.000 1.063 202 I CA -2.407 58.822 61.300 -0.119 0.000 1.351 202 I CB 0.382 38.223 38.000 -0.265 0.000 1.410 202 I HN 0.221 nan 8.210 nan 0.000 0.505 203 P HA 0.126 nan 4.420 nan 0.000 0.269 203 P C 0.813 178.178 177.300 0.108 0.000 1.215 203 P CA -0.114 63.031 63.100 0.076 0.000 0.780 203 P CB 0.730 32.495 31.700 0.109 0.000 0.898 204 S N 1.178 116.931 115.700 0.089 0.000 2.365 204 S HA -0.219 4.253 4.470 0.004 0.000 0.225 204 S C 0.946 175.624 174.600 0.129 0.000 1.039 204 S CA 2.170 60.428 58.200 0.096 0.000 1.033 204 S CB -1.240 61.999 63.200 0.064 0.000 0.887 204 S HN 0.748 nan 8.310 nan 0.000 0.447 205 D N 0.244 120.715 120.400 0.119 0.000 2.403 205 D HA 0.049 4.691 4.640 0.004 0.000 0.260 205 D C 0.179 176.563 176.300 0.140 0.000 1.243 205 D CA -0.075 53.987 54.000 0.103 0.000 0.918 205 D CB -0.590 40.248 40.800 0.063 0.000 0.939 205 D HN 0.208 nan 8.370 nan 0.000 0.507 206 F N 0.000 119.961 119.950 0.018 0.000 2.286 206 F HA 0.000 4.529 4.527 0.004 0.000 0.279 206 F CA 0.000 58.008 58.000 0.014 0.000 1.383 206 F CB 0.000 39.017 39.000 0.028 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574