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 3gpo_1_C DATA FIRST_RESID 1 DATA SEQUENCE APSYRVKRXD IAKNDEECVV NAANPRGLPG DGVCKAVYKK WPESFKNSAT DATA SEQUENCE PVGTAKTVXC GTYPVIHAVG PNFSNYSESE GDRELAAAYR EVAKEVTRLG DATA SEQUENCE VNSVAIPLLS TGVYSGGKDR LTQSLNHLFT AXDSTDADVV IYCRDKEWEK DATA SEQUENCE KISEAIQXRT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 P HA 0.447 nan 4.420 nan 0.000 0.268 2 P C 0.049 177.299 177.300 -0.084 0.000 1.204 2 P CA 0.196 63.251 63.100 -0.074 0.000 0.768 2 P CB 0.942 32.585 31.700 -0.094 0.000 0.842 3 S N 1.278 116.913 115.700 -0.108 0.000 2.634 3 S HA 0.647 5.117 4.470 0.000 0.000 0.296 3 S C -1.219 173.292 174.600 -0.148 0.000 1.104 3 S CA -0.807 57.355 58.200 -0.062 0.000 0.920 3 S CB 0.969 64.166 63.200 -0.005 0.000 1.111 3 S HN 0.277 nan 8.310 nan 0.000 0.493 4 Y N 0.139 120.474 120.300 0.058 0.000 2.377 4 Y HA 0.696 5.247 4.550 0.002 0.000 0.339 4 Y C 0.712 176.648 175.900 0.060 0.000 1.011 4 Y CA -0.717 57.438 58.100 0.092 0.000 1.093 4 Y CB 1.873 40.445 38.460 0.187 0.000 1.201 4 Y HN 0.600 nan 8.280 nan 0.000 0.455 5 R N 0.979 121.592 120.500 0.188 0.000 2.836 5 R HA 0.788 5.128 4.340 0.000 0.000 0.269 5 R C -1.814 174.515 176.300 0.049 0.000 1.010 5 R CA -1.257 54.899 56.100 0.094 0.000 0.930 5 R CB 2.681 33.001 30.300 0.034 0.000 1.218 5 R HN 0.439 nan 8.270 nan 0.000 0.473 6 V N 1.107 121.019 119.914 -0.004 0.000 2.735 6 V HA 0.568 4.688 4.120 0.000 0.000 0.310 6 V C -1.398 174.614 176.094 -0.136 0.000 1.061 6 V CA -0.558 61.704 62.300 -0.063 0.000 0.913 6 V CB 1.856 33.676 31.823 -0.005 0.000 1.005 6 V HN 0.600 nan 8.190 nan 0.000 0.428 7 K N 5.568 125.801 120.400 -0.278 0.000 2.427 7 K HA 0.559 4.879 4.320 0.000 0.000 0.252 7 K C -0.749 175.767 176.600 -0.141 0.000 0.931 7 K CA -0.802 55.330 56.287 -0.259 0.000 0.793 7 K CB 3.094 35.326 32.500 -0.447 0.000 1.211 7 K HN 0.692 nan 8.250 nan 0.000 0.426 11 I N 2.696 123.262 120.570 -0.007 0.000 2.567 11 I HA -0.149 4.022 4.170 0.000 0.000 0.257 11 I C 1.826 177.873 176.117 -0.118 0.000 1.184 11 I CA 1.466 62.591 61.300 -0.291 0.000 1.451 11 I CB 0.218 38.129 38.000 -0.148 0.000 1.089 11 I HN 0.488 nan 8.210 nan 0.000 0.441 12 A N 0.212 123.021 122.820 -0.018 0.000 2.172 12 A HA -0.122 4.198 4.320 0.000 0.000 0.216 12 A C 1.806 179.290 177.584 -0.167 0.000 1.154 12 A CA 0.988 52.960 52.037 -0.109 0.000 0.701 12 A CB -0.302 18.554 19.000 -0.240 0.000 0.789 12 A HN 0.460 nan 8.150 nan 0.000 0.465 13 K N 0.594 120.945 120.400 -0.082 0.000 2.514 13 K HA 0.078 4.398 4.320 0.000 0.000 0.207 13 K C -0.194 176.415 176.600 0.015 0.000 1.035 13 K CA -0.119 56.142 56.287 -0.044 0.000 1.113 13 K CB 0.016 32.507 32.500 -0.015 0.000 0.846 13 K HN 0.714 nan 8.250 nan 0.000 0.491 14 N N 0.265 118.936 118.700 -0.048 0.000 2.340 14 N HA -0.096 4.644 4.740 0.000 0.000 0.236 14 N C 0.054 175.646 175.510 0.137 0.000 1.296 14 N CA 0.096 53.133 53.050 -0.022 0.000 0.896 14 N CB 0.559 38.880 38.487 -0.276 0.000 1.127 14 N HN -0.160 nan 8.380 nan 0.000 0.442 15 D N -1.123 119.409 120.400 0.219 0.000 2.501 15 D HA 0.195 4.835 4.640 0.000 0.000 0.226 15 D C -0.863 175.538 176.300 0.169 0.000 1.198 15 D CA -0.193 53.907 54.000 0.167 0.000 0.830 15 D CB 0.082 40.971 40.800 0.149 0.000 1.014 15 D HN 0.536 nan 8.370 nan 0.000 0.496 16 E N -0.537 119.782 120.200 0.198 0.000 2.259 16 E HA 0.325 4.675 4.350 0.000 0.000 0.257 16 E C 0.864 177.580 176.600 0.193 0.000 0.998 16 E CA -0.449 56.052 56.400 0.167 0.000 0.866 16 E CB 0.811 30.604 29.700 0.155 0.000 1.220 16 E HN -0.016 nan 8.360 nan 0.000 0.415 17 E N -0.435 119.817 120.200 0.088 0.000 2.427 17 E HA 0.043 4.393 4.350 0.000 0.000 0.196 17 E C 0.106 176.557 176.600 -0.247 0.000 1.028 17 E CA 0.378 56.795 56.400 0.028 0.000 0.864 17 E CB -0.121 29.567 29.700 -0.021 0.000 0.813 17 E HN 0.496 nan 8.360 nan 0.000 0.514 18 C N -3.274 115.845 119.300 -0.301 0.000 3.321 18 C HA 0.741 5.201 4.460 0.000 0.000 0.329 18 C C -0.790 173.979 174.990 -0.368 0.000 1.394 18 C CA -1.127 57.479 59.018 -0.687 0.000 1.291 18 C CB 1.209 28.634 27.740 -0.526 0.000 1.606 18 C HN -0.038 nan 8.230 nan 0.000 0.463 19 V N 0.984 120.614 119.914 -0.474 0.000 2.823 19 V HA 0.804 4.924 4.120 0.000 0.000 0.312 19 V C -0.824 175.103 176.094 -0.278 0.000 1.072 19 V CA -0.392 61.739 62.300 -0.282 0.000 0.937 19 V CB 2.219 33.844 31.823 -0.329 0.000 1.013 19 V HN 0.999 nan 8.190 nan 0.000 0.430 20 V N 5.268 125.093 119.914 -0.149 0.000 2.394 20 V HA 0.445 4.565 4.120 0.000 0.000 0.282 20 V C 0.047 176.079 176.094 -0.103 0.000 1.031 20 V CA -0.642 61.579 62.300 -0.131 0.000 0.881 20 V CB 1.576 33.376 31.823 -0.037 0.000 0.982 20 V HN 0.906 nan 8.190 nan 0.000 0.451 21 N N 3.611 122.213 118.700 -0.163 0.000 2.499 21 N HA 0.427 5.168 4.740 0.000 0.000 0.281 21 N C -0.013 175.486 175.510 -0.018 0.000 1.098 21 N CA -0.298 52.713 53.050 -0.064 0.000 0.979 21 N CB 1.686 40.102 38.487 -0.118 0.000 1.121 21 N HN 0.807 nan 8.380 nan 0.000 0.466 22 A N 2.664 125.494 122.820 0.017 0.000 2.805 22 A HA 0.593 4.913 4.320 0.000 0.000 0.301 22 A C 0.342 177.916 177.584 -0.015 0.000 1.557 22 A CA -0.459 51.569 52.037 -0.015 0.000 1.254 22 A CB -1.002 17.984 19.000 -0.023 0.000 1.114 22 A HN 0.770 nan 8.150 nan 0.000 0.553 23 A N 2.903 125.734 122.820 0.020 0.000 2.242 23 A HA 0.668 4.988 4.320 0.000 0.000 0.304 23 A C 0.302 177.913 177.584 0.044 0.000 1.100 23 A CA -0.392 51.688 52.037 0.072 0.000 0.860 23 A CB 0.320 19.389 19.000 0.116 0.000 1.168 23 A HN 0.978 nan 8.150 nan 0.000 0.503 24 N N -1.230 117.520 118.700 0.082 0.000 2.404 24 N HA 0.568 5.308 4.740 0.000 0.000 0.297 24 N C -2.703 172.871 175.510 0.107 0.000 1.163 24 N CA -1.737 51.398 53.050 0.142 0.000 0.864 24 N CB 1.057 39.626 38.487 0.136 0.000 1.247 24 N HN 0.106 nan 8.380 nan 0.000 0.510 25 P HA -0.036 nan 4.420 nan 0.000 0.222 25 P C 0.350 177.670 177.300 0.034 0.000 1.147 25 P CA 1.049 64.186 63.100 0.061 0.000 0.790 25 P CB 0.234 31.971 31.700 0.061 0.000 0.780 26 R N -1.357 119.168 120.500 0.042 0.000 2.334 26 R HA 0.365 4.705 4.340 0.000 0.000 0.216 26 R C 1.285 177.599 176.300 0.024 0.000 0.905 26 R CA 0.492 56.608 56.100 0.027 0.000 1.064 26 R CB -1.120 29.198 30.300 0.030 0.000 1.046 26 R HN 0.056 nan 8.270 nan 0.000 0.508 27 G N 1.124 109.937 108.800 0.022 0.000 2.323 27 G HA2 -0.286 3.675 3.960 0.000 0.000 0.292 27 G HA3 -0.286 3.675 3.960 0.000 0.000 0.292 27 G C -0.197 174.804 174.900 0.169 0.000 1.040 27 G CA 0.154 45.263 45.100 0.015 0.000 0.942 27 G HN 0.211 nan 8.290 nan 0.000 0.506 28 L N -0.223 121.080 121.223 0.133 0.000 2.375 28 L HA 0.527 4.867 4.340 0.000 0.000 0.268 28 L C -1.696 175.178 176.870 0.006 0.000 1.058 28 L CA -2.578 52.293 54.840 0.052 0.000 0.803 28 L CB 1.189 43.240 42.059 -0.013 0.000 1.212 28 L HN -0.093 nan 8.230 nan 0.000 0.451 29 P HA 0.175 nan 4.420 nan 0.000 0.271 29 P C -0.379 176.784 177.300 -0.227 0.000 1.218 29 P CA -0.062 62.712 63.100 -0.543 0.000 0.780 29 P CB 0.984 31.985 31.700 -1.165 0.000 0.901 30 G N 1.186 109.917 108.800 -0.115 0.000 3.259 30 G HA2 0.408 4.369 3.960 0.000 0.000 0.178 30 G HA3 0.408 4.369 3.960 0.000 0.000 0.178 30 G C -1.043 173.826 174.900 -0.051 0.000 1.129 30 G CA -0.287 44.776 45.100 -0.061 0.000 0.816 30 G HN 0.346 nan 8.290 nan 0.000 0.634 31 D N -1.230 119.147 120.400 -0.038 0.000 2.588 31 D HA 0.567 5.207 4.640 0.000 0.000 0.268 31 D C 1.183 177.473 176.300 -0.017 0.000 1.176 31 D CA 0.751 54.734 54.000 -0.029 0.000 1.080 31 D CB 0.647 41.429 40.800 -0.030 0.000 1.186 31 D HN 0.905 nan 8.370 nan 0.000 0.619 32 G N -0.704 108.088 108.800 -0.014 0.000 2.634 32 G HA2 -0.349 3.611 3.960 0.000 0.000 0.309 32 G HA3 -0.349 3.611 3.960 0.000 0.000 0.309 32 G C 1.264 176.178 174.900 0.024 0.000 1.265 32 G CA 0.704 45.800 45.100 -0.007 0.000 0.998 32 G HN 0.433 nan 8.290 nan 0.000 0.551 33 V N 0.276 120.210 119.914 0.034 0.000 2.287 33 V HA -0.272 3.848 4.120 0.000 0.000 0.248 33 V C 3.132 179.304 176.094 0.129 0.000 1.053 33 V CA 2.901 65.247 62.300 0.077 0.000 1.027 33 V CB -1.101 30.766 31.823 0.074 0.000 0.646 33 V HN 1.008 nan 8.190 nan 0.000 0.447 34 C N 0.288 119.662 119.300 0.122 0.000 2.411 34 C HA -0.180 4.280 4.460 0.000 0.000 0.279 34 C C 2.902 178.025 174.990 0.222 0.000 1.288 34 C CA 1.792 60.947 59.018 0.227 0.000 1.764 34 C CB -0.789 27.058 27.740 0.177 0.000 1.974 34 C HN 0.625 nan 8.230 nan 0.000 0.498 35 K N 1.504 121.968 120.400 0.107 0.000 2.025 35 K HA 0.078 4.398 4.320 0.000 0.000 0.207 35 K C 2.109 178.771 176.600 0.103 0.000 1.049 35 K CA 2.138 58.468 56.287 0.072 0.000 0.933 35 K CB -0.771 31.741 32.500 0.020 0.000 0.714 35 K HN 0.406 nan 8.250 nan 0.000 0.438 36 A N 0.498 123.369 122.820 0.086 0.000 1.883 36 A HA -0.136 4.184 4.320 0.000 0.000 0.217 36 A C 2.369 180.002 177.584 0.082 0.000 1.186 36 A CA 2.117 54.184 52.037 0.049 0.000 0.624 36 A CB -1.040 17.983 19.000 0.039 0.000 0.822 36 A HN 0.145 nan 8.150 nan 0.000 0.444 37 V N -1.514 118.554 119.914 0.256 0.000 2.287 37 V HA -0.308 3.813 4.120 0.000 0.000 0.248 37 V C 2.384 178.788 176.094 0.516 0.000 1.053 37 V CA 2.260 64.867 62.300 0.511 0.000 1.027 37 V CB -1.053 31.122 31.823 0.587 0.000 0.646 37 V HN 0.709 nan 8.190 nan 0.000 0.447 38 Y N 0.810 121.255 120.300 0.242 0.000 2.274 38 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 38 Y C 2.495 178.352 175.900 -0.073 0.000 1.145 38 Y CA 1.736 59.773 58.100 -0.106 0.000 1.203 38 Y CB -0.105 38.008 38.460 -0.579 0.000 0.984 38 Y HN 0.141 nan 8.280 nan 0.000 0.533 39 K N -0.509 119.865 120.400 -0.044 0.000 2.155 39 K HA -0.142 4.178 4.320 0.000 0.000 0.203 39 K C 1.946 178.385 176.600 -0.267 0.000 1.052 39 K CA 1.189 57.385 56.287 -0.152 0.000 0.948 39 K CB 0.034 32.484 32.500 -0.083 0.000 0.728 39 K HN 0.054 nan 8.250 nan 0.000 0.448 40 K N -0.411 119.777 120.400 -0.353 0.000 2.128 40 K HA -0.031 4.289 4.320 0.000 0.000 0.202 40 K C 0.131 176.324 176.600 -0.679 0.000 1.050 40 K CA 0.776 56.624 56.287 -0.732 0.000 0.966 40 K CB 0.444 32.112 32.500 -1.386 0.000 0.759 40 K HN 0.077 nan 8.250 nan 0.000 0.454 41 W N 1.875 123.176 121.300 0.002 0.000 1.602 41 W HA 0.285 4.945 4.660 0.000 0.000 0.294 41 W C -2.070 174.500 176.519 0.085 0.000 0.838 41 W CA -1.775 55.602 57.345 0.054 0.000 2.320 41 W CB 0.832 30.370 29.460 0.131 0.000 2.318 41 W HN 0.037 nan 8.180 nan 0.000 0.467 42 P HA -0.208 nan 4.420 nan 0.000 0.216 42 P C 0.979 178.350 177.300 0.119 0.000 1.150 42 P CA 1.909 64.847 63.100 -0.269 0.000 0.837 42 P CB 0.459 31.829 31.700 -0.550 0.000 0.786 43 E N 0.633 120.919 120.200 0.143 0.000 2.209 43 E HA -0.145 4.205 4.350 0.000 0.000 0.196 43 E C 2.113 178.855 176.600 0.236 0.000 0.993 43 E CA 1.721 58.223 56.400 0.171 0.000 0.819 43 E CB -0.946 28.831 29.700 0.129 0.000 0.745 43 E HN 0.399 nan 8.360 nan 0.000 0.477 44 S N -0.462 115.432 115.700 0.323 0.000 2.595 44 S HA -0.060 4.410 4.470 0.000 0.000 0.235 44 S C 1.239 175.962 174.600 0.205 0.000 0.974 44 S CA 0.303 58.661 58.200 0.264 0.000 0.942 44 S CB -0.395 62.941 63.200 0.228 0.000 0.766 44 S HN 0.215 nan 8.310 nan 0.000 0.536 45 F N 1.396 121.455 119.950 0.182 0.000 2.765 45 F HA 0.375 4.902 4.527 0.000 0.000 0.302 45 F C 1.233 177.054 175.800 0.036 0.000 1.111 45 F CA -0.378 57.675 58.000 0.090 0.000 1.359 45 F CB 0.191 39.331 39.000 0.234 0.000 1.097 45 F HN 0.062 nan 8.300 nan 0.000 0.577 46 K N 1.956 122.456 120.400 0.166 0.000 2.382 46 K HA -0.049 4.272 4.320 0.000 0.000 0.286 46 K C 0.163 176.781 176.600 0.029 0.000 1.062 46 K CA 0.177 56.520 56.287 0.095 0.000 1.000 46 K CB -0.076 32.474 32.500 0.083 0.000 0.954 46 K HN 0.166 nan 8.250 nan 0.000 0.470 47 N N 2.165 120.876 118.700 0.019 0.000 2.716 47 N HA -0.180 4.561 4.740 0.000 0.000 0.250 47 N C 0.314 175.783 175.510 -0.067 0.000 1.033 47 N CA 1.289 54.331 53.050 -0.014 0.000 0.727 47 N CB -1.183 37.301 38.487 -0.004 0.000 0.950 47 N HN 0.709 nan 8.380 nan 0.000 0.541 48 S N -1.899 113.714 115.700 -0.144 0.000 2.603 48 S HA 0.277 4.748 4.470 0.000 0.000 0.220 48 S C 1.004 175.461 174.600 -0.238 0.000 0.967 48 S CA 0.174 58.178 58.200 -0.327 0.000 0.920 48 S CB 0.363 63.027 63.200 -0.894 0.000 0.773 48 S HN 0.575 nan 8.310 nan 0.000 0.529 49 A N 1.341 124.090 122.820 -0.118 0.000 2.546 49 A HA 0.492 4.813 4.320 0.000 0.000 0.243 49 A C 0.362 177.916 177.584 -0.049 0.000 1.063 49 A CA 0.356 52.355 52.037 -0.063 0.000 0.757 49 A CB -0.132 18.853 19.000 -0.026 0.000 0.991 49 A HN 0.379 nan 8.150 nan 0.000 0.503 50 T N 3.515 118.050 114.554 -0.032 0.000 2.942 50 T HA 0.607 4.958 4.350 0.000 0.000 0.327 50 T C -3.108 171.588 174.700 -0.006 0.000 1.360 50 T CA -1.031 61.057 62.100 -0.020 0.000 1.055 50 T CB 1.539 70.393 68.868 -0.023 0.000 1.261 50 T HN 0.386 nan 8.240 nan 0.000 0.485 51 P HA 0.299 nan 4.420 nan 0.000 0.274 51 P C -0.394 176.901 177.300 -0.007 0.000 1.237 51 P CA -0.454 62.647 63.100 0.001 0.000 0.793 51 P CB 0.334 32.033 31.700 -0.001 0.000 0.977 52 V N 1.663 121.574 119.914 -0.004 0.000 2.790 52 V HA 0.100 4.220 4.120 0.000 0.000 0.304 52 V C 1.746 177.791 176.094 -0.082 0.000 1.142 52 V CA 2.223 64.491 62.300 -0.054 0.000 1.282 52 V CB -0.930 30.847 31.823 -0.076 0.000 0.877 52 V HN 1.064 nan 8.190 nan 0.000 0.504 53 G N 3.176 111.905 108.800 -0.117 0.000 2.157 53 G HA2 -0.194 3.766 3.960 0.000 0.000 0.248 53 G HA3 -0.194 3.766 3.960 0.000 0.000 0.248 53 G C 0.211 175.068 174.900 -0.073 0.000 0.979 53 G CA 0.562 45.595 45.100 -0.112 0.000 0.650 53 G HN 1.443 nan 8.290 nan 0.000 0.529 54 T N -2.909 111.610 114.554 -0.059 0.000 2.864 54 T HA 0.958 5.308 4.350 0.000 0.000 0.289 54 T C -0.375 174.301 174.700 -0.041 0.000 1.082 54 T CA 0.253 62.329 62.100 -0.041 0.000 1.009 54 T CB 2.380 71.231 68.868 -0.028 0.000 1.234 54 T HN 1.886 nan 8.240 nan 0.000 0.526 55 A N 0.885 123.686 122.820 -0.032 0.000 2.449 55 A HA 0.828 5.148 4.320 0.000 0.000 0.302 55 A C -0.839 176.733 177.584 -0.020 0.000 1.048 55 A CA -0.937 51.082 52.037 -0.029 0.000 0.708 55 A CB 1.703 20.678 19.000 -0.042 0.000 1.274 55 A HN 1.024 nan 8.150 nan 0.000 0.410 56 K N 1.071 121.468 120.400 -0.005 0.000 2.443 56 K HA 0.596 4.916 4.320 0.000 0.000 0.252 56 K C -1.164 175.444 176.600 0.013 0.000 0.933 56 K CA -0.242 56.043 56.287 -0.004 0.000 0.792 56 K CB 1.790 34.284 32.500 -0.010 0.000 1.185 56 K HN 0.645 nan 8.250 nan 0.000 0.425 57 T N 2.819 117.360 114.554 -0.022 0.000 2.799 57 T HA 0.433 4.783 4.350 0.000 0.000 0.286 57 T C -0.428 174.260 174.700 -0.019 0.000 0.973 57 T CA -0.576 61.493 62.100 -0.052 0.000 1.035 57 T CB 1.195 70.006 68.868 -0.094 0.000 0.932 57 T HN 0.297 nan 8.240 nan 0.000 0.469 61 G N 5.294 114.165 108.800 0.119 0.000 2.574 61 G HA2 -0.280 3.680 3.960 0.000 0.000 0.301 61 G HA3 -0.280 3.680 3.960 0.000 0.000 0.301 61 G C 0.963 175.909 174.900 0.077 0.000 1.166 61 G CA 1.181 46.339 45.100 0.096 0.000 0.971 61 G HN 2.141 nan 8.290 nan 0.000 0.542 62 T N -2.615 111.992 114.554 0.090 0.000 3.085 62 T HA 0.465 4.815 4.350 0.000 0.000 0.264 62 T C 0.465 175.199 174.700 0.057 0.000 1.019 62 T CA 0.798 62.931 62.100 0.056 0.000 0.910 62 T CB 0.249 69.145 68.868 0.047 0.000 1.059 62 T HN 0.896 nan 8.240 nan 0.000 0.542 63 Y N 3.845 124.122 120.300 -0.039 0.000 2.404 63 Y HA 0.468 5.018 4.550 0.000 0.000 0.344 63 Y C -2.744 173.027 175.900 -0.216 0.000 0.995 63 Y CA -2.879 55.153 58.100 -0.113 0.000 1.201 63 Y CB 1.027 39.435 38.460 -0.086 0.000 1.151 63 Y HN 0.074 nan 8.280 nan 0.000 0.517 64 P HA 0.164 nan 4.420 nan 0.000 0.281 64 P C -1.295 175.605 177.300 -0.667 0.000 1.252 64 P CA -0.118 62.675 63.100 -0.511 0.000 0.778 64 P CB 1.228 32.677 31.700 -0.418 0.000 0.895 65 V N 5.708 125.331 119.914 -0.485 0.000 2.378 65 V HA 0.325 4.446 4.120 0.000 0.000 0.288 65 V C 0.309 176.085 176.094 -0.530 0.000 1.016 65 V CA -0.453 61.500 62.300 -0.578 0.000 0.840 65 V CB 1.141 32.627 31.823 -0.561 0.000 0.994 65 V HN 0.421 nan 8.190 nan 0.000 0.431 66 I N 5.183 125.474 120.570 -0.464 0.000 2.291 66 I HA 0.307 4.478 4.170 0.000 0.000 0.290 66 I C 0.119 176.032 176.117 -0.338 0.000 1.050 66 I CA -0.351 60.762 61.300 -0.311 0.000 1.245 66 I CB 0.307 38.185 38.000 -0.204 0.000 1.405 66 I HN 0.557 nan 8.210 nan 0.000 0.478 67 H N 6.314 125.285 119.070 -0.166 0.000 2.846 67 H HA 0.456 5.012 4.556 0.000 0.000 0.278 67 H C -0.059 175.201 175.328 -0.113 0.000 1.117 67 H CA -0.327 55.626 56.048 -0.158 0.000 1.406 67 H CB 0.968 30.605 29.762 -0.208 0.000 1.445 67 H HN 0.647 nan 8.280 nan 0.000 0.469 68 A N 3.885 126.692 122.820 -0.021 0.000 2.318 68 A HA 0.469 4.789 4.320 0.000 0.000 0.324 68 A C -0.183 177.378 177.584 -0.039 0.000 1.170 68 A CA -0.689 51.314 52.037 -0.057 0.000 0.810 68 A CB 1.050 19.978 19.000 -0.120 0.000 1.198 68 A HN 0.458 nan 8.150 nan 0.000 0.484 69 V N 3.141 123.034 119.914 -0.034 0.000 2.293 69 V HA 0.499 4.619 4.120 0.000 0.000 0.275 69 V C 1.046 177.130 176.094 -0.017 0.000 1.021 69 V CA -0.212 62.099 62.300 0.019 0.000 0.815 69 V CB 0.800 32.649 31.823 0.044 0.000 1.025 69 V HN 1.114 nan 8.190 nan 0.000 0.448 70 G N 6.176 114.993 108.800 0.027 0.000 2.606 70 G HA2 0.443 4.404 3.960 0.000 0.000 0.252 70 G HA3 0.443 4.404 3.960 0.000 0.000 0.252 70 G C -2.421 172.427 174.900 -0.087 0.000 1.206 70 G CA -0.930 44.160 45.100 -0.015 0.000 0.861 70 G HN 0.520 nan 8.290 nan 0.000 0.561 71 P HA 0.046 nan 4.420 nan 0.000 0.274 71 P C -0.579 176.279 177.300 -0.738 0.000 1.231 71 P CA -0.639 61.946 63.100 -0.857 0.000 0.790 71 P CB 0.940 31.781 31.700 -1.432 0.000 0.951 72 N N 1.803 120.025 118.700 -0.796 0.000 2.415 72 N HA 0.094 4.834 4.740 0.000 0.000 0.246 72 N C 0.347 175.752 175.510 -0.175 0.000 1.078 72 N CA -0.252 52.387 53.050 -0.685 0.000 0.942 72 N CB -0.547 37.461 38.487 -0.798 0.000 1.140 72 N HN 0.189 nan 8.380 nan 0.000 0.501 73 F N 1.289 121.251 119.950 0.019 0.000 2.699 73 F HA -0.010 4.518 4.527 0.001 0.000 0.298 73 F C 2.256 178.101 175.800 0.076 0.000 1.154 73 F CA 0.348 58.399 58.000 0.084 0.000 1.457 73 F CB 0.168 39.220 39.000 0.086 0.000 1.106 73 F HN 0.464 nan 8.300 nan 0.000 0.585 74 S N -0.135 115.674 115.700 0.183 0.000 2.402 74 S HA -0.120 4.350 4.470 0.000 0.000 0.229 74 S C 1.832 176.468 174.600 0.059 0.000 1.021 74 S CA 1.124 59.393 58.200 0.115 0.000 0.974 74 S CB -0.114 63.139 63.200 0.088 0.000 0.800 74 S HN 0.427 nan 8.310 nan 0.000 0.484 75 N N -0.546 118.165 118.700 0.019 0.000 2.482 75 N HA 0.118 4.859 4.740 0.000 0.000 0.179 75 N C -0.180 175.235 175.510 -0.159 0.000 1.039 75 N CA 0.372 53.370 53.050 -0.087 0.000 0.884 75 N CB -0.038 38.355 38.487 -0.156 0.000 1.113 75 N HN 0.350 nan 8.380 nan 0.000 0.440 76 Y N 1.967 122.184 120.300 -0.138 0.000 2.304 76 Y HA 0.120 4.669 4.550 -0.001 0.000 0.327 76 Y C 1.428 177.317 175.900 -0.017 0.000 1.209 76 Y CA -0.822 57.193 58.100 -0.142 0.000 1.299 76 Y CB 0.768 39.032 38.460 -0.327 0.000 1.249 76 Y HN -0.063 nan 8.280 nan 0.000 0.519 77 S N 1.113 116.898 115.700 0.142 0.000 2.596 77 S HA 0.018 4.488 4.470 0.000 0.000 0.260 77 S C 0.955 175.718 174.600 0.271 0.000 1.336 77 S CA -0.693 57.606 58.200 0.165 0.000 0.993 77 S CB 0.801 64.063 63.200 0.104 0.000 0.923 77 S HN 0.712 nan 8.310 nan 0.000 0.567 78 E N 0.928 121.281 120.200 0.256 0.000 2.051 78 E HA -0.120 4.230 4.350 0.000 0.000 0.192 78 E C 2.278 179.034 176.600 0.261 0.000 0.991 78 E CA 1.466 58.044 56.400 0.297 0.000 0.799 78 E CB -0.860 28.935 29.700 0.159 0.000 0.748 78 E HN 0.704 nan 8.360 nan 0.000 0.449 79 S N 0.600 116.401 115.700 0.169 0.000 2.348 79 S HA -0.166 4.304 4.470 0.000 0.000 0.221 79 S C 1.775 176.452 174.600 0.128 0.000 1.033 79 S CA 1.193 59.471 58.200 0.131 0.000 1.010 79 S CB 0.022 63.277 63.200 0.091 0.000 0.891 79 S HN 0.147 nan 8.310 nan 0.000 0.442 80 E N 0.453 120.732 120.200 0.132 0.000 2.106 80 E HA -0.030 4.320 4.350 0.000 0.000 0.192 80 E C 2.295 178.919 176.600 0.040 0.000 0.984 80 E CA 1.063 57.538 56.400 0.125 0.000 0.806 80 E CB -1.037 28.785 29.700 0.203 0.000 0.750 80 E HN 0.648 nan 8.360 nan 0.000 0.458 81 G N 1.408 110.211 108.800 0.005 0.000 2.418 81 G HA2 -0.312 3.649 3.960 0.000 0.000 0.217 81 G HA3 -0.312 3.649 3.960 0.000 0.000 0.217 81 G C 1.374 176.241 174.900 -0.055 0.000 1.158 81 G CA 1.073 45.925 45.100 -0.413 0.000 0.771 81 G HN 0.263 nan 8.290 nan 0.000 0.545 82 D N -0.054 120.499 120.400 0.256 0.000 2.123 82 D HA -0.094 4.546 4.640 0.000 0.000 0.196 82 D C 2.602 178.923 176.300 0.036 0.000 0.992 82 D CA 0.781 54.948 54.000 0.277 0.000 0.833 82 D CB -0.010 40.959 40.800 0.283 0.000 0.954 82 D HN 0.075 nan 8.370 nan 0.000 0.455 83 R N 0.193 120.693 120.500 -0.001 0.000 2.081 83 R HA -0.073 4.267 4.340 0.000 0.000 0.235 83 R C 2.093 178.314 176.300 -0.132 0.000 1.131 83 R CA 0.929 56.991 56.100 -0.063 0.000 0.960 83 R CB -0.328 29.959 30.300 -0.022 0.000 0.856 83 R HN 0.395 nan 8.270 nan 0.000 0.436 84 E N 0.735 120.827 120.200 -0.180 0.000 2.107 84 E HA -0.144 4.206 4.350 0.000 0.000 0.191 84 E C 2.023 178.488 176.600 -0.225 0.000 0.982 84 E CA 0.549 56.803 56.400 -0.243 0.000 0.809 84 E CB -0.230 29.199 29.700 -0.452 0.000 0.756 84 E HN 0.107 nan 8.360 nan 0.000 0.459 85 L N 1.188 122.293 121.223 -0.197 0.000 2.027 85 L HA -0.067 4.273 4.340 0.000 0.000 0.206 85 L C 2.243 179.046 176.870 -0.112 0.000 1.074 85 L CA 1.998 56.785 54.840 -0.087 0.000 0.745 85 L CB -0.864 41.295 42.059 0.167 0.000 0.898 85 L HN 0.026 nan 8.230 nan 0.000 0.433 86 A N -0.325 122.246 122.820 -0.416 0.000 1.892 86 A HA -0.205 4.115 4.320 0.000 0.000 0.218 86 A C 2.462 179.999 177.584 -0.079 0.000 1.188 86 A CA 2.253 54.046 52.037 -0.407 0.000 0.631 86 A CB -1.308 17.390 19.000 -0.502 0.000 0.822 86 A HN 0.594 nan 8.150 nan 0.000 0.447 87 A N -0.369 122.392 122.820 -0.099 0.000 1.933 87 A HA 0.167 4.487 4.320 0.000 0.000 0.218 87 A C 2.512 180.070 177.584 -0.043 0.000 1.175 87 A CA 2.126 54.131 52.037 -0.054 0.000 0.628 87 A CB -1.020 17.940 19.000 -0.067 0.000 0.814 87 A HN 1.111 nan 8.150 nan 0.000 0.444 88 A N -1.272 121.493 122.820 -0.092 0.000 1.877 88 A HA -0.130 4.190 4.320 0.000 0.000 0.216 88 A C 2.111 179.633 177.584 -0.103 0.000 1.186 88 A CA 1.584 53.538 52.037 -0.137 0.000 0.620 88 A CB -0.880 17.976 19.000 -0.240 0.000 0.822 88 A HN 0.627 nan 8.150 nan 0.000 0.443 89 Y N -0.425 119.870 120.300 -0.008 0.000 2.242 89 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 89 Y C 2.754 178.665 175.900 0.017 0.000 1.137 89 Y CA 1.448 59.559 58.100 0.019 0.000 1.181 89 Y CB -0.137 38.352 38.460 0.049 0.000 0.989 89 Y HN 0.211 nan 8.280 nan 0.000 0.527 90 R N 0.288 120.885 120.500 0.162 0.000 2.091 90 R HA -0.184 4.156 4.340 0.000 0.000 0.238 90 R C 1.956 178.290 176.300 0.056 0.000 1.136 90 R CA 1.655 57.810 56.100 0.092 0.000 0.959 90 R CB -0.299 30.035 30.300 0.056 0.000 0.856 90 R HN 0.499 nan 8.270 nan 0.000 0.437 91 E N 0.226 120.444 120.200 0.030 0.000 2.106 91 E HA -0.130 4.221 4.350 0.000 0.000 0.192 91 E C 2.142 178.745 176.600 0.006 0.000 0.984 91 E CA 1.119 57.522 56.400 0.006 0.000 0.806 91 E CB 0.000 29.690 29.700 -0.017 0.000 0.750 91 E HN 0.136 nan 8.360 nan 0.000 0.458 92 V N 1.796 121.723 119.914 0.022 0.000 2.287 92 V HA -0.295 3.826 4.120 0.000 0.000 0.248 92 V C 2.497 178.614 176.094 0.038 0.000 1.053 92 V CA 1.944 64.260 62.300 0.028 0.000 1.027 92 V CB -0.862 31.006 31.823 0.074 0.000 0.646 92 V HN 0.275 nan 8.190 nan 0.000 0.447 93 A N 0.019 122.881 122.820 0.070 0.000 1.908 93 A HA -0.322 3.998 4.320 0.000 0.000 0.218 93 A C 2.305 179.902 177.584 0.022 0.000 1.181 93 A CA 2.486 54.556 52.037 0.054 0.000 0.627 93 A CB -0.538 18.504 19.000 0.071 0.000 0.818 93 A HN 0.588 nan 8.150 nan 0.000 0.445 94 K N -0.498 119.913 120.400 0.018 0.000 2.002 94 K HA -0.192 4.128 4.320 0.000 0.000 0.209 94 K C 1.924 178.516 176.600 -0.013 0.000 1.048 94 K CA 1.716 58.005 56.287 0.002 0.000 0.930 94 K CB -0.168 32.333 32.500 0.001 0.000 0.714 94 K HN 0.365 nan 8.250 nan 0.000 0.438 95 E N 0.456 120.643 120.200 -0.021 0.000 2.085 95 E HA -0.157 4.193 4.350 0.000 0.000 0.194 95 E C 2.174 178.742 176.600 -0.053 0.000 0.994 95 E CA 1.221 57.596 56.400 -0.042 0.000 0.801 95 E CB -0.385 29.282 29.700 -0.056 0.000 0.743 95 E HN 0.193 nan 8.360 nan 0.000 0.453 96 V N 1.447 121.335 119.914 -0.044 0.000 2.332 96 V HA -0.257 3.864 4.120 0.000 0.000 0.248 96 V C 2.370 178.438 176.094 -0.043 0.000 1.055 96 V CA 2.194 64.463 62.300 -0.051 0.000 1.038 96 V CB -0.865 30.940 31.823 -0.031 0.000 0.651 96 V HN 0.297 nan 8.190 nan 0.000 0.450 97 T N -0.479 114.059 114.554 -0.027 0.000 2.708 97 T HA -0.237 4.113 4.350 0.000 0.000 0.266 97 T C 2.041 176.724 174.700 -0.028 0.000 1.037 97 T CA 1.763 63.849 62.100 -0.023 0.000 1.146 97 T CB -0.292 68.570 68.868 -0.011 0.000 0.865 97 T HN 0.389 nan 8.240 nan 0.000 0.435 98 R N 0.607 121.089 120.500 -0.030 0.000 2.096 98 R HA 0.009 4.349 4.340 0.000 0.000 0.235 98 R C 2.227 178.503 176.300 -0.041 0.000 1.127 98 R CA 1.098 57.179 56.100 -0.032 0.000 0.968 98 R CB -0.383 29.898 30.300 -0.032 0.000 0.861 98 R HN 0.377 nan 8.270 nan 0.000 0.440 99 L N -0.539 120.651 121.223 -0.054 0.000 2.291 99 L HA 0.081 4.422 4.340 0.000 0.000 0.214 99 L C 1.391 178.226 176.870 -0.058 0.000 1.120 99 L CA 0.770 55.569 54.840 -0.068 0.000 0.799 99 L CB -0.121 41.878 42.059 -0.100 0.000 0.925 99 L HN 0.592 nan 8.230 nan 0.000 0.446 100 G N 0.636 109.408 108.800 -0.047 0.000 2.179 100 G HA2 -0.268 3.693 3.960 0.000 0.000 0.257 100 G HA3 -0.268 3.693 3.960 0.000 0.000 0.257 100 G C 0.419 175.294 174.900 -0.042 0.000 1.010 100 G CA 0.340 45.417 45.100 -0.038 0.000 0.736 100 G HN 0.284 nan 8.290 nan 0.000 0.513 101 V N -2.596 117.284 119.914 -0.056 0.000 3.051 101 V HA 0.472 4.592 4.120 0.000 0.000 0.306 101 V C 1.298 177.367 176.094 -0.041 0.000 1.083 101 V CA 0.069 62.334 62.300 -0.057 0.000 1.104 101 V CB 1.125 32.895 31.823 -0.088 0.000 1.027 101 V HN 0.121 nan 8.190 nan 0.000 0.483 102 N N 1.215 119.896 118.700 -0.030 0.000 2.424 102 N HA 0.065 4.805 4.740 0.000 0.000 0.178 102 N C 0.469 175.966 175.510 -0.022 0.000 1.060 102 N CA 0.969 54.005 53.050 -0.022 0.000 0.901 102 N CB 0.329 38.809 38.487 -0.011 0.000 0.979 102 N HN 1.003 nan 8.380 nan 0.000 0.451 103 S N -1.179 114.509 115.700 -0.020 0.000 2.547 103 S HA 0.583 5.053 4.470 0.000 0.000 0.270 103 S C -1.130 173.464 174.600 -0.010 0.000 1.150 103 S CA -0.824 57.373 58.200 -0.005 0.000 0.850 103 S CB 2.503 65.719 63.200 0.026 0.000 1.118 103 S HN -0.144 nan 8.310 nan 0.000 0.461 104 V N 0.676 120.599 119.914 0.014 0.000 2.851 104 V HA 0.832 4.952 4.120 0.000 0.000 0.307 104 V C -0.593 175.558 176.094 0.095 0.000 1.129 104 V CA -0.216 62.092 62.300 0.013 0.000 0.932 104 V CB 1.681 33.497 31.823 -0.011 0.000 1.024 104 V HN 1.707 nan 8.190 nan 0.000 0.426 105 A N 7.798 130.678 122.820 0.101 0.000 2.289 105 A HA 0.862 5.182 4.320 0.000 0.000 0.298 105 A C -0.587 177.086 177.584 0.149 0.000 1.208 105 A CA -0.396 51.759 52.037 0.196 0.000 0.845 105 A CB 0.174 19.181 19.000 0.011 0.000 1.125 105 A HN 0.837 nan 8.150 nan 0.000 0.517 106 I N 4.397 125.123 120.570 0.259 0.000 2.533 106 I HA 0.417 4.587 4.170 0.000 0.000 0.290 106 I C -2.473 173.796 176.117 0.253 0.000 1.056 106 I CA -2.131 59.295 61.300 0.209 0.000 1.057 106 I CB 2.829 40.958 38.000 0.216 0.000 1.240 106 I HN 0.478 nan 8.210 nan 0.000 0.423 107 P HA 0.363 nan 4.420 nan 0.000 0.283 107 P C -0.970 176.471 177.300 0.235 0.000 1.278 107 P CA -0.708 62.518 63.100 0.210 0.000 0.834 107 P CB 1.400 33.190 31.700 0.151 0.000 1.150 108 L N 1.477 122.847 121.223 0.246 0.000 2.312 108 L HA 0.241 4.581 4.340 0.000 0.000 0.287 108 L C 0.674 177.705 176.870 0.269 0.000 1.091 108 L CA -0.566 54.454 54.840 0.301 0.000 0.846 108 L CB -0.585 41.662 42.059 0.313 0.000 1.219 108 L HN 0.212 nan 8.230 nan 0.000 0.439 109 L N 3.254 124.616 121.223 0.232 0.000 2.506 109 L HA -0.034 4.306 4.340 0.000 0.000 0.281 109 L C 1.367 178.362 176.870 0.209 0.000 1.228 109 L CA 0.155 55.046 54.840 0.086 0.000 0.850 109 L CB 0.241 42.168 42.059 -0.219 0.000 1.110 109 L HN 0.776 nan 8.230 nan 0.000 0.496 110 S N -0.748 115.090 115.700 0.230 0.000 3.476 110 S HA -0.190 4.280 4.470 0.000 0.000 0.309 110 S C 1.000 175.809 174.600 0.348 0.000 1.222 110 S CA 1.215 59.638 58.200 0.372 0.000 0.922 110 S CB -1.306 62.189 63.200 0.490 0.000 1.023 110 S HN 1.019 nan 8.310 nan 0.000 0.591 111 T N -2.800 111.919 114.554 0.276 0.000 3.069 111 T HA 0.498 4.849 4.350 0.000 0.000 0.252 111 T C 1.223 176.017 174.700 0.157 0.000 1.053 111 T CA 0.675 62.949 62.100 0.290 0.000 0.964 111 T CB 0.661 69.809 68.868 0.467 0.000 1.005 111 T HN 0.547 nan 8.240 nan 0.000 0.532 112 G N 1.703 110.568 108.800 0.108 0.000 3.157 112 G HA2 0.320 4.280 3.960 0.000 0.000 0.206 112 G HA3 0.320 4.280 3.960 0.000 0.000 0.206 112 G C 1.302 176.247 174.900 0.075 0.000 1.903 112 G CA 0.283 45.400 45.100 0.028 0.000 0.771 112 G HN 0.505 nan 8.290 nan 0.000 0.750 113 V N -1.313 118.626 119.914 0.043 0.000 2.720 113 V HA -0.018 4.102 4.120 0.000 0.000 0.256 113 V C 1.726 177.993 176.094 0.289 0.000 1.082 113 V CA 1.439 63.797 62.300 0.097 0.000 1.101 113 V CB -0.783 31.059 31.823 0.031 0.000 0.693 113 V HN 0.410 nan 8.190 nan 0.000 0.479 114 Y N 1.487 121.853 120.300 0.111 0.000 2.468 114 Y HA 0.339 4.889 4.550 0.000 0.000 0.268 114 Y C 2.594 178.653 175.900 0.265 0.000 1.177 114 Y CA -0.074 58.118 58.100 0.153 0.000 1.265 114 Y CB -0.476 38.056 38.460 0.119 0.000 1.103 114 Y HN 0.600 nan 8.280 nan 0.000 0.522 115 S N -1.609 114.306 115.700 0.358 0.000 2.561 115 S HA 0.099 4.569 4.470 0.000 0.000 0.225 115 S C 1.926 176.667 174.600 0.234 0.000 0.977 115 S CA 0.546 58.918 58.200 0.286 0.000 0.926 115 S CB -0.520 62.793 63.200 0.190 0.000 0.769 115 S HN 0.517 nan 8.310 nan 0.000 0.533 116 G N 1.043 109.991 108.800 0.247 0.000 2.225 116 G HA2 0.020 3.980 3.960 0.000 0.000 0.267 116 G HA3 0.020 3.980 3.960 0.000 0.000 0.267 116 G C 1.085 176.058 174.900 0.122 0.000 1.024 116 G CA 0.435 45.649 45.100 0.190 0.000 0.784 116 G HN 1.854 nan 8.290 nan 0.000 0.507 117 G N -1.388 107.478 108.800 0.109 0.000 2.162 117 G HA2 -0.293 3.668 3.960 0.000 0.000 0.260 117 G HA3 -0.293 3.668 3.960 0.000 0.000 0.260 117 G C 0.322 175.262 174.900 0.068 0.000 0.976 117 G CA 1.507 46.654 45.100 0.078 0.000 0.655 117 G HN 1.155 nan 8.290 nan 0.000 0.533 118 K N 0.394 120.831 120.400 0.062 0.000 2.118 118 K HA 0.442 4.762 4.320 0.000 0.000 0.254 118 K C -0.799 175.848 176.600 0.078 0.000 0.961 118 K CA -0.751 55.559 56.287 0.038 0.000 0.876 118 K CB 0.776 33.259 32.500 -0.029 0.000 1.077 118 K HN 0.028 nan 8.250 nan 0.000 0.440 119 D N 2.487 122.940 120.400 0.088 0.000 2.336 119 D HA 0.082 4.722 4.640 0.000 0.000 0.249 119 D C -0.300 176.031 176.300 0.052 0.000 1.213 119 D CA 0.230 54.329 54.000 0.165 0.000 0.870 119 D CB 0.569 41.452 40.800 0.138 0.000 1.076 119 D HN 0.460 nan 8.370 nan 0.000 0.483 120 R N 3.674 124.234 120.500 0.101 0.000 2.629 120 R HA 0.163 4.503 4.340 0.000 0.000 0.386 120 R C 1.565 177.818 176.300 -0.080 0.000 1.071 120 R CA -0.277 55.811 56.100 -0.020 0.000 1.104 120 R CB 0.395 30.684 30.300 -0.019 0.000 1.370 120 R HN 0.450 nan 8.270 nan 0.000 0.574 121 L N 0.338 121.363 121.223 -0.330 0.000 1.970 121 L HA -0.201 4.139 4.340 0.000 0.000 0.212 121 L C 1.609 178.269 176.870 -0.351 0.000 1.071 121 L CA 1.819 56.283 54.840 -0.625 0.000 0.751 121 L CB -0.160 41.088 42.059 -1.353 0.000 0.889 121 L HN 0.147 nan 8.230 nan 0.000 0.432 122 T N -0.853 113.518 114.554 -0.304 0.000 2.746 122 T HA -0.269 4.082 4.350 0.000 0.000 0.267 122 T C 1.692 176.271 174.700 -0.201 0.000 1.039 122 T CA 1.678 63.642 62.100 -0.226 0.000 1.142 122 T CB -0.175 68.583 68.868 -0.183 0.000 0.866 122 T HN 0.456 nan 8.240 nan 0.000 0.444 123 Q N 0.567 120.263 119.800 -0.174 0.000 2.030 123 Q HA -0.147 4.194 4.340 0.000 0.000 0.204 123 Q C 2.535 178.450 176.000 -0.142 0.000 0.986 123 Q CA 1.934 57.633 55.803 -0.173 0.000 0.843 123 Q CB -0.346 28.331 28.738 -0.103 0.000 0.904 123 Q HN 0.436 nan 8.270 nan 0.000 0.420 124 S N -0.313 115.380 115.700 -0.010 0.000 2.368 124 S HA -0.124 4.346 4.470 0.000 0.000 0.224 124 S C 1.855 176.388 174.600 -0.110 0.000 1.029 124 S CA 0.970 59.260 58.200 0.150 0.000 0.988 124 S CB -0.318 63.033 63.200 0.252 0.000 0.838 124 S HN 0.439 nan 8.310 nan 0.000 0.462 125 L N 2.740 123.814 121.223 -0.247 0.000 2.046 125 L HA -0.023 4.317 4.340 0.000 0.000 0.208 125 L C 1.890 178.401 176.870 -0.597 0.000 1.077 125 L CA 1.831 56.364 54.840 -0.511 0.000 0.747 125 L CB -1.160 40.614 42.059 -0.475 0.000 0.896 125 L HN 0.251 nan 8.230 nan 0.000 0.432 126 N N -0.924 117.574 118.700 -0.338 0.000 2.104 126 N HA -0.200 4.540 4.740 0.000 0.000 0.190 126 N C 1.854 177.233 175.510 -0.219 0.000 1.024 126 N CA 1.501 54.425 53.050 -0.209 0.000 0.853 126 N CB -0.481 37.868 38.487 -0.232 0.000 1.008 126 N HN 0.489 nan 8.380 nan 0.000 0.424 127 H N 0.649 119.610 119.070 -0.183 0.000 2.389 127 H HA -0.001 4.556 4.556 0.001 0.000 0.299 127 H C 2.242 177.273 175.328 -0.494 0.000 1.081 127 H CA 0.417 56.361 56.048 -0.173 0.000 1.345 127 H CB -0.520 29.283 29.762 0.068 0.000 1.393 127 H HN 0.188 nan 8.280 nan 0.000 0.520 128 L N -0.050 120.619 121.223 -0.923 0.000 1.989 128 L HA -0.214 4.126 4.340 0.000 0.000 0.211 128 L C 2.135 178.803 176.870 -0.338 0.000 1.071 128 L CA 1.341 55.549 54.840 -1.053 0.000 0.749 128 L CB -0.352 41.094 42.059 -1.022 0.000 0.890 128 L HN -0.014 nan 8.230 nan 0.000 0.431 129 F N 0.167 119.957 119.950 -0.267 0.000 2.095 129 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 129 F C 2.662 178.431 175.800 -0.051 0.000 1.104 129 F CA 1.808 59.694 58.000 -0.189 0.000 1.232 129 F CB -1.591 37.239 39.000 -0.283 0.000 0.987 129 F HN 0.089 nan 8.300 nan 0.000 0.475 130 T N 0.011 114.649 114.554 0.139 0.000 2.720 130 T HA -0.073 4.278 4.350 0.000 0.000 0.268 130 T C 1.292 176.063 174.700 0.117 0.000 1.037 130 T CA 1.064 63.236 62.100 0.120 0.000 1.144 130 T CB -0.719 68.225 68.868 0.126 0.000 0.864 130 T HN 0.246 nan 8.240 nan 0.000 0.444 134 S N 0.254 116.003 115.700 0.081 0.000 2.575 134 S HA 0.156 4.626 4.470 0.000 0.000 0.215 134 S C 0.958 175.577 174.600 0.031 0.000 0.966 134 S CA 0.232 58.460 58.200 0.047 0.000 0.911 134 S CB -0.208 63.018 63.200 0.043 0.000 0.780 134 S HN 0.240 nan 8.310 nan 0.000 0.514 135 T N 0.162 114.733 114.554 0.029 0.000 2.927 135 T HA 0.489 4.839 4.350 0.000 0.000 0.281 135 T C 0.024 174.711 174.700 -0.021 0.000 0.998 135 T CA -0.276 61.826 62.100 0.003 0.000 1.019 135 T CB 1.453 70.322 68.868 0.001 0.000 1.061 135 T HN 0.184 nan 8.240 nan 0.000 0.518 136 D N -0.159 120.223 120.400 -0.029 0.000 2.368 136 D HA 0.313 4.953 4.640 0.000 0.000 0.218 136 D C 0.700 176.967 176.300 -0.056 0.000 1.112 136 D CA -0.500 53.476 54.000 -0.040 0.000 0.834 136 D CB -0.392 40.392 40.800 -0.026 0.000 0.953 136 D HN 0.774 nan 8.370 nan 0.000 0.505 137 A N 0.403 123.184 122.820 -0.065 0.000 2.425 137 A HA 0.274 4.595 4.320 0.000 0.000 0.249 137 A C 0.039 177.554 177.584 -0.116 0.000 1.084 137 A CA -0.448 51.546 52.037 -0.072 0.000 0.781 137 A CB 0.286 19.251 19.000 -0.057 0.000 1.019 137 A HN 0.067 nan 8.150 nan 0.000 0.490 138 D N 1.079 121.428 120.400 -0.085 0.000 2.425 138 D HA 0.345 4.985 4.640 0.000 0.000 0.247 138 D C -0.368 175.882 176.300 -0.083 0.000 1.147 138 D CA 0.528 54.471 54.000 -0.095 0.000 0.879 138 D CB 1.144 41.921 40.800 -0.038 0.000 1.179 138 D HN 0.131 nan 8.370 nan 0.000 0.456 139 V N 2.944 122.779 119.914 -0.132 0.000 2.495 139 V HA 0.341 4.461 4.120 0.000 0.000 0.298 139 V C 0.057 176.195 176.094 0.073 0.000 1.031 139 V CA -0.771 61.508 62.300 -0.035 0.000 0.871 139 V CB 2.168 33.935 31.823 -0.094 0.000 0.988 139 V HN 0.232 nan 8.190 nan 0.000 0.432 140 V N 6.326 126.323 119.914 0.139 0.000 2.409 140 V HA 0.481 4.601 4.120 0.000 0.000 0.290 140 V C -0.190 176.006 176.094 0.170 0.000 1.017 140 V CA -0.408 61.965 62.300 0.122 0.000 0.841 140 V CB 1.633 33.541 31.823 0.143 0.000 1.003 140 V HN 0.687 nan 8.190 nan 0.000 0.426 141 I N 5.129 125.748 120.570 0.081 0.000 2.371 141 I HA 0.350 4.520 4.170 0.000 0.000 0.290 141 I C -0.723 175.387 176.117 -0.011 0.000 1.028 141 I CA -0.189 61.181 61.300 0.118 0.000 1.345 141 I CB 0.669 38.717 38.000 0.080 0.000 1.407 141 I HN 0.490 nan 8.210 nan 0.000 0.501 142 Y N 5.493 125.859 120.300 0.111 0.000 2.341 142 Y HA 0.493 5.043 4.550 0.000 0.000 0.337 142 Y C 0.412 176.379 175.900 0.111 0.000 1.014 142 Y CA -0.569 57.594 58.100 0.106 0.000 1.111 142 Y CB 1.524 40.047 38.460 0.105 0.000 1.194 142 Y HN 0.696 nan 8.280 nan 0.000 0.462 143 C N 1.540 120.956 119.300 0.194 0.000 3.259 143 C HA 0.681 5.141 4.460 0.000 0.000 0.328 143 C C 0.468 175.525 174.990 0.112 0.000 1.425 143 C CA -0.870 58.246 59.018 0.164 0.000 1.465 143 C CB 2.380 30.240 27.740 0.200 0.000 1.890 143 C HN 0.850 nan 8.230 nan 0.000 0.450 144 R N -0.003 120.525 120.500 0.046 0.000 2.453 144 R HA 0.334 4.675 4.340 0.000 0.000 0.233 144 R C -0.340 175.952 176.300 -0.013 0.000 0.895 144 R CA 0.108 56.216 56.100 0.013 0.000 1.028 144 R CB -0.318 29.969 30.300 -0.021 0.000 1.255 144 R HN 0.885 nan 8.270 nan 0.000 0.571 145 D N 1.211 121.592 120.400 -0.031 0.000 2.193 145 D HA 0.153 4.793 4.640 0.000 0.000 0.244 145 D C 0.469 176.816 176.300 0.079 0.000 1.064 145 D CA -0.155 53.823 54.000 -0.038 0.000 0.845 145 D CB 1.858 42.521 40.800 -0.229 0.000 1.148 145 D HN -0.192 nan 8.370 nan 0.000 0.464 146 K N 2.028 122.468 120.400 0.067 0.000 2.057 146 K HA -0.130 4.190 4.320 0.000 0.000 0.207 146 K C 1.406 178.078 176.600 0.121 0.000 1.049 146 K CA 1.012 57.348 56.287 0.082 0.000 0.931 146 K CB 0.294 32.826 32.500 0.054 0.000 0.714 146 K HN 0.453 nan 8.250 nan 0.000 0.440 147 E N -0.390 119.907 120.200 0.160 0.000 2.152 147 E HA -0.159 4.191 4.350 0.000 0.000 0.192 147 E C 1.760 178.505 176.600 0.241 0.000 0.983 147 E CA 0.805 57.313 56.400 0.180 0.000 0.818 147 E CB -0.144 29.667 29.700 0.185 0.000 0.758 147 E HN 0.362 nan 8.360 nan 0.000 0.467 148 W N 1.949 123.252 121.300 0.006 0.000 2.358 148 W HA -0.092 4.569 4.660 0.001 0.000 0.303 148 W C 2.314 178.834 176.519 0.002 0.000 1.208 148 W CA 1.064 58.412 57.345 0.005 0.000 1.274 148 W CB -0.639 28.827 29.460 0.011 0.000 1.138 148 W HN 0.213 nan 8.180 nan 0.000 0.515 149 E N 0.551 120.884 120.200 0.222 0.000 2.058 149 E HA -0.267 4.083 4.350 0.000 0.000 0.194 149 E C 2.034 178.673 176.600 0.065 0.000 0.997 149 E CA 1.656 58.125 56.400 0.115 0.000 0.801 149 E CB -0.163 29.587 29.700 0.084 0.000 0.746 149 E HN 0.202 nan 8.360 nan 0.000 0.450 150 K N 0.302 120.739 120.400 0.062 0.000 2.002 150 K HA -0.158 4.162 4.320 0.000 0.000 0.209 150 K C 2.310 178.913 176.600 0.004 0.000 1.048 150 K CA 1.598 57.903 56.287 0.031 0.000 0.930 150 K CB -0.017 32.502 32.500 0.032 0.000 0.714 150 K HN 0.027 nan 8.250 nan 0.000 0.438 151 K N 0.588 120.977 120.400 -0.018 0.000 2.057 151 K HA -0.119 4.201 4.320 0.000 0.000 0.207 151 K C 2.105 178.661 176.600 -0.073 0.000 1.049 151 K CA 1.375 57.616 56.287 -0.077 0.000 0.931 151 K CB -0.159 32.236 32.500 -0.175 0.000 0.714 151 K HN 0.111 nan 8.250 nan 0.000 0.440 152 I N 0.365 120.902 120.570 -0.056 0.000 2.179 152 I HA -0.303 3.867 4.170 0.000 0.000 0.242 152 I C 2.608 178.732 176.117 0.012 0.000 1.088 152 I CA 1.037 62.317 61.300 -0.034 0.000 1.357 152 I CB -0.333 37.662 38.000 -0.008 0.000 1.051 152 I HN 0.146 nan 8.210 nan 0.000 0.409 153 S N 0.339 116.048 115.700 0.016 0.000 2.368 153 S HA -0.225 4.245 4.470 0.000 0.000 0.225 153 S C 1.921 176.530 174.600 0.015 0.000 1.030 153 S CA 1.627 59.841 58.200 0.024 0.000 0.999 153 S CB -0.227 62.985 63.200 0.019 0.000 0.844 153 S HN 0.416 nan 8.310 nan 0.000 0.459 154 E N 0.614 120.814 120.200 -0.001 0.000 2.058 154 E HA -0.146 4.204 4.350 0.000 0.000 0.194 154 E C 2.364 178.955 176.600 -0.014 0.000 0.997 154 E CA 1.214 57.606 56.400 -0.012 0.000 0.801 154 E CB -0.321 29.365 29.700 -0.024 0.000 0.746 154 E HN 0.628 nan 8.360 nan 0.000 0.450 155 A N 0.935 123.756 122.820 0.001 0.000 1.898 155 A HA -0.165 4.155 4.320 0.000 0.000 0.216 155 A C 2.168 179.751 177.584 -0.002 0.000 1.181 155 A CA 1.037 53.087 52.037 0.021 0.000 0.620 155 A CB -0.563 18.496 19.000 0.098 0.000 0.819 155 A HN 0.143 nan 8.150 nan 0.000 0.442 156 I N -0.451 120.158 120.570 0.065 0.000 2.127 156 I HA -0.228 3.943 4.170 0.000 0.000 0.241 156 I C 1.518 177.603 176.117 -0.052 0.000 1.075 156 I CA 0.745 62.056 61.300 0.018 0.000 1.334 156 I CB -0.409 37.658 38.000 0.112 0.000 1.040 156 I HN 0.360 nan 8.210 nan 0.000 0.405 160 T N 0.000 114.506 114.554 -0.080 0.000 3.816 160 T HA 0.000 4.350 4.350 0.000 0.000 0.228 160 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 160 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 160 T HN 0.000 nan 8.240 nan 0.000 0.658