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 1y14_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFFIKDLSLN ITLHPSFFGP RMKQYLKTKL LEEVEGSCTG KFGYILCVLD DATA SEQUENCE YDNIDIQXXX XXXXXXXXXF NVKYRAVVFK PFKGEVVDGT VVSCSQHGFE DATA SEQUENCE VQVGPMKVFV TKHLMPQDLT FNAXXXXXSY QSSEDVITIK SRIRVKIEGC DATA SEQUENCE ISQVSSIHAI GSIKEDYLGA I 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 0.000 175.736 176.300 -0.939 0.000 1.140 1 M CA 0.000 54.903 55.300 -0.662 0.000 0.988 1 M CB 0.000 32.239 32.600 -0.602 0.000 1.302 2 F N 3.143 122.783 119.950 -0.517 0.000 2.421 2 F HA 0.756 5.267 4.527 -0.027 0.000 0.337 2 F C -0.720 174.695 175.800 -0.642 0.000 1.105 2 F CA -0.060 57.769 58.000 -0.285 0.000 1.049 2 F CB 1.135 40.124 39.000 -0.018 0.000 1.139 2 F HN 0.320 nan 8.300 nan 0.000 0.479 3 F N 1.828 121.909 119.950 0.218 0.000 2.650 3 F HA 0.632 5.144 4.527 -0.026 0.000 0.320 3 F C -0.607 175.267 175.800 0.124 0.000 1.091 3 F CA -1.185 56.889 58.000 0.123 0.000 0.962 3 F CB 1.437 40.476 39.000 0.065 0.000 1.363 3 F HN 0.081 nan 8.300 nan 0.000 0.482 4 I N 2.073 122.816 120.570 0.289 0.000 2.362 4 I HA 0.403 4.557 4.170 -0.026 0.000 0.289 4 I C -0.849 175.338 176.117 0.116 0.000 0.994 4 I CA -0.753 60.646 61.300 0.166 0.000 1.158 4 I CB 1.814 39.879 38.000 0.108 0.000 1.315 4 I HN 0.362 nan 8.210 nan 0.000 0.451 5 K N 5.300 125.729 120.400 0.049 0.000 2.371 5 K HA 0.374 4.678 4.320 -0.026 0.000 0.251 5 K C -1.150 175.354 176.600 -0.160 0.000 0.934 5 K CA -0.578 55.676 56.287 -0.055 0.000 0.798 5 K CB 1.418 33.864 32.500 -0.090 0.000 1.204 5 K HN 0.291 nan 8.250 nan 0.000 0.427 6 D N 4.266 124.559 120.400 -0.178 0.000 2.317 6 D HA 0.289 4.913 4.640 -0.026 0.000 0.252 6 D C -0.118 175.956 176.300 -0.376 0.000 1.174 6 D CA 0.112 53.968 54.000 -0.240 0.000 0.866 6 D CB 0.581 41.292 40.800 -0.147 0.000 1.127 6 D HN 0.401 nan 8.370 nan 0.000 0.467 7 L N 0.723 121.576 121.223 -0.616 0.000 2.250 7 L HA 0.618 4.942 4.340 -0.026 0.000 0.252 7 L C 0.036 176.541 176.870 -0.610 0.000 1.054 7 L CA -0.893 53.520 54.840 -0.711 0.000 0.856 7 L CB 1.895 43.388 42.059 -0.943 0.000 1.443 7 L HN 0.362 nan 8.230 nan 0.000 0.427 8 S N 0.433 115.964 115.700 -0.283 0.000 2.537 8 S HA 0.780 5.234 4.470 -0.026 0.000 0.271 8 S C -1.581 173.115 174.600 0.161 0.000 1.148 8 S CA -0.701 57.517 58.200 0.029 0.000 0.868 8 S CB 2.242 65.444 63.200 0.003 0.000 1.115 8 S HN 0.516 nan 8.310 nan 0.000 0.461 9 L N 1.697 123.047 121.223 0.211 0.000 2.431 9 L HA 0.644 4.969 4.340 -0.026 0.000 0.266 9 L C -1.567 175.365 176.870 0.103 0.000 0.978 9 L CA -0.421 54.505 54.840 0.142 0.000 0.822 9 L CB 2.130 44.262 42.059 0.122 0.000 1.310 9 L HN 0.853 nan 8.230 nan 0.000 0.409 10 N N 5.323 124.076 118.700 0.088 0.000 2.419 10 N HA 0.491 5.216 4.740 -0.026 0.000 0.264 10 N C -1.038 174.528 175.510 0.092 0.000 1.031 10 N CA -0.031 53.077 53.050 0.097 0.000 0.951 10 N CB 1.504 40.042 38.487 0.085 0.000 1.101 10 N HN 0.532 nan 8.380 nan 0.000 0.488 11 I N 1.455 122.099 120.570 0.123 0.000 2.433 11 I HA 0.183 4.337 4.170 -0.026 0.000 0.292 11 I C 0.110 176.346 176.117 0.198 0.000 1.001 11 I CA -0.601 60.755 61.300 0.093 0.000 1.119 11 I CB 1.772 39.771 38.000 -0.001 0.000 1.289 11 I HN 0.171 nan 8.210 nan 0.000 0.438 12 T N 7.284 121.937 114.554 0.165 0.000 2.727 12 T HA 0.469 4.803 4.350 -0.026 0.000 0.298 12 T C -0.483 174.385 174.700 0.279 0.000 0.942 12 T CA -0.244 61.997 62.100 0.235 0.000 0.997 12 T CB 0.579 69.524 68.868 0.129 0.000 0.917 12 T HN 0.214 nan 8.240 nan 0.000 0.487 13 L N 4.275 125.787 121.223 0.481 0.000 2.381 13 L HA 0.630 4.955 4.340 -0.026 0.000 0.274 13 L C -1.204 176.205 176.870 0.898 0.000 0.988 13 L CA -0.449 54.696 54.840 0.508 0.000 0.824 13 L CB 1.475 43.636 42.059 0.171 0.000 1.263 13 L HN 0.594 nan 8.230 nan 0.000 0.410 14 H N 4.625 123.938 119.070 0.405 0.000 2.821 14 H HA 0.487 5.028 4.556 -0.026 0.000 0.373 14 H C -2.021 172.987 175.328 -0.533 0.000 1.165 14 H CA -1.466 54.608 56.048 0.043 0.000 1.154 14 H CB 2.068 31.866 29.762 0.059 0.000 1.765 14 H HN 0.307 nan 8.280 nan 0.000 0.549 15 P HA -0.400 nan 4.420 nan 0.000 0.237 15 P C 1.227 178.161 177.300 -0.610 0.000 1.011 15 P CA 3.140 65.507 63.100 -1.223 0.000 1.059 15 P CB -0.075 31.252 31.700 -0.622 0.000 0.692 16 S N -2.943 112.487 115.700 -0.450 0.000 2.428 16 S HA -0.217 4.237 4.470 -0.026 0.000 0.240 16 S C 1.432 175.616 174.600 -0.693 0.000 1.036 16 S CA 1.908 59.770 58.200 -0.563 0.000 1.009 16 S CB -0.901 61.868 63.200 -0.718 0.000 0.803 16 S HN 0.257 nan 8.310 nan 0.000 0.486 17 F N -1.083 118.758 119.950 -0.182 0.000 2.637 17 F HA 0.388 4.899 4.527 -0.026 0.000 0.284 17 F C 0.665 176.491 175.800 0.042 0.000 1.105 17 F CA -1.041 56.864 58.000 -0.157 0.000 1.356 17 F CB -0.271 38.536 39.000 -0.323 0.000 1.096 17 F HN 0.004 nan 8.300 nan 0.000 0.616 18 F N 1.661 121.665 119.950 0.090 0.000 2.484 18 F HA 0.170 4.681 4.527 -0.027 0.000 0.387 18 F C 1.052 176.866 175.800 0.023 0.000 0.994 18 F CA 0.711 58.745 58.000 0.057 0.000 1.223 18 F CB -0.357 38.671 39.000 0.047 0.000 0.917 18 F HN 0.193 nan 8.300 nan 0.000 0.572 19 G N 3.136 112.049 108.800 0.189 0.000 2.324 19 G HA2 0.233 4.177 3.960 -0.026 0.000 0.293 19 G HA3 0.233 4.177 3.960 -0.026 0.000 0.293 19 G C -2.974 171.962 174.900 0.059 0.000 1.297 19 G CA -0.995 44.167 45.100 0.102 0.000 0.853 19 G HN 0.241 nan 8.290 nan 0.000 0.535 20 P HA 0.238 nan 4.420 nan 0.000 0.256 20 P C 0.895 178.216 177.300 0.035 0.000 1.335 20 P CA 0.393 63.512 63.100 0.033 0.000 0.808 20 P CB 0.221 31.938 31.700 0.029 0.000 1.305 21 R N -1.109 119.416 120.500 0.043 0.000 2.539 21 R HA 0.256 4.580 4.340 -0.026 0.000 0.342 21 R C 1.626 177.964 176.300 0.063 0.000 0.941 21 R CA 0.162 56.294 56.100 0.052 0.000 1.146 21 R CB -0.395 29.939 30.300 0.056 0.000 1.541 21 R HN 0.332 nan 8.270 nan 0.000 0.525 22 M N -0.833 118.795 119.600 0.045 0.000 2.435 22 M HA -0.028 4.436 4.480 -0.026 0.000 0.262 22 M C 1.233 177.536 176.300 0.004 0.000 1.065 22 M CA 1.614 56.934 55.300 0.034 0.000 1.076 22 M CB -0.317 32.280 32.600 -0.006 0.000 1.403 22 M HN -0.175 nan 8.290 nan 0.000 0.454 23 K N 0.841 121.240 120.400 -0.001 0.000 2.044 23 K HA -0.102 4.202 4.320 -0.026 0.000 0.204 23 K C 2.230 178.815 176.600 -0.024 0.000 1.049 23 K CA 1.558 57.826 56.287 -0.032 0.000 0.945 23 K CB -0.251 32.236 32.500 -0.022 0.000 0.724 23 K HN 0.517 nan 8.250 nan 0.000 0.440 24 Q N 0.068 119.885 119.800 0.029 0.000 2.226 24 Q HA -0.222 4.102 4.340 -0.026 0.000 0.204 24 Q C 1.847 177.886 176.000 0.065 0.000 0.975 24 Q CA 1.365 57.205 55.803 0.061 0.000 0.866 24 Q CB -0.045 28.752 28.738 0.098 0.000 0.915 24 Q HN 0.323 nan 8.270 nan 0.000 0.440 25 Y N 0.691 120.949 120.300 -0.071 0.000 2.153 25 Y HA -0.167 4.367 4.550 -0.026 0.000 0.289 25 Y C 1.836 177.634 175.900 -0.170 0.000 1.127 25 Y CA 1.561 59.589 58.100 -0.120 0.000 1.131 25 Y CB -0.347 38.020 38.460 -0.156 0.000 0.995 25 Y HN 0.072 nan 8.280 nan 0.000 0.505 26 L N 0.153 121.283 121.223 -0.155 0.000 2.081 26 L HA -0.309 4.015 4.340 -0.026 0.000 0.212 26 L C 2.371 179.086 176.870 -0.259 0.000 1.080 26 L CA 1.863 56.546 54.840 -0.262 0.000 0.754 26 L CB -0.550 41.373 42.059 -0.227 0.000 0.893 26 L HN 0.232 nan 8.230 nan 0.000 0.433 27 K N -0.667 119.608 120.400 -0.208 0.000 2.025 27 K HA -0.115 4.189 4.320 -0.026 0.000 0.207 27 K C 2.073 178.581 176.600 -0.153 0.000 1.049 27 K CA 1.809 57.968 56.287 -0.215 0.000 0.933 27 K CB -0.392 31.941 32.500 -0.279 0.000 0.714 27 K HN 0.250 nan 8.250 nan 0.000 0.438 28 T N 1.662 116.139 114.554 -0.129 0.000 2.699 28 T HA -0.163 4.171 4.350 -0.026 0.000 0.268 28 T C 1.731 176.295 174.700 -0.227 0.000 1.036 28 T CA 1.390 63.413 62.100 -0.129 0.000 1.147 28 T CB -0.073 68.707 68.868 -0.147 0.000 0.862 28 T HN 0.227 nan 8.240 nan 0.000 0.446 29 K N 0.199 120.376 120.400 -0.372 0.000 2.103 29 K HA 0.060 4.364 4.320 -0.026 0.000 0.204 29 K C 2.226 178.681 176.600 -0.241 0.000 1.052 29 K CA 0.582 56.657 56.287 -0.354 0.000 0.945 29 K CB -0.318 31.888 32.500 -0.491 0.000 0.722 29 K HN 0.170 nan 8.250 nan 0.000 0.443 30 L N 1.696 122.772 121.223 -0.244 0.000 1.989 30 L HA -0.190 4.134 4.340 -0.026 0.000 0.211 30 L C 1.877 178.608 176.870 -0.232 0.000 1.071 30 L CA 1.676 56.361 54.840 -0.258 0.000 0.749 30 L CB -0.494 41.367 42.059 -0.330 0.000 0.890 30 L HN 0.111 nan 8.230 nan 0.000 0.431 31 L N -0.770 120.347 121.223 -0.177 0.000 2.127 31 L HA -0.226 4.098 4.340 -0.026 0.000 0.211 31 L C 2.553 179.372 176.870 -0.086 0.000 1.089 31 L CA 1.564 56.338 54.840 -0.110 0.000 0.757 31 L CB -0.774 41.264 42.059 -0.035 0.000 0.899 31 L HN 0.438 nan 8.230 nan 0.000 0.434 32 E N 0.206 120.346 120.200 -0.101 0.000 2.051 32 E HA -0.222 4.112 4.350 -0.026 0.000 0.192 32 E C 2.110 178.673 176.600 -0.062 0.000 0.991 32 E CA 1.363 57.716 56.400 -0.079 0.000 0.799 32 E CB 0.071 29.709 29.700 -0.104 0.000 0.748 32 E HN 0.525 nan 8.360 nan 0.000 0.449 33 E N -0.286 119.867 120.200 -0.078 0.000 2.158 33 E HA -0.114 4.220 4.350 -0.026 0.000 0.191 33 E C 2.129 178.713 176.600 -0.026 0.000 0.982 33 E CA 1.296 57.666 56.400 -0.049 0.000 0.823 33 E CB 0.406 30.074 29.700 -0.054 0.000 0.766 33 E HN 0.245 nan 8.360 nan 0.000 0.468 34 V N -1.471 118.415 119.914 -0.047 0.000 3.455 34 V HA 0.131 4.235 4.120 -0.026 0.000 0.250 34 V C 0.797 176.906 176.094 0.026 0.000 1.230 34 V CA -0.123 62.176 62.300 -0.000 0.000 1.105 34 V CB 0.160 31.985 31.823 0.003 0.000 0.850 34 V HN -0.025 nan 8.190 nan 0.000 0.461 35 E N 1.202 121.400 120.200 -0.004 0.000 2.299 35 E HA 0.435 4.769 4.350 -0.026 0.000 0.272 35 E C 1.139 177.770 176.600 0.052 0.000 1.043 35 E CA 0.776 57.197 56.400 0.035 0.000 0.895 35 E CB 0.356 30.065 29.700 0.014 0.000 1.011 35 E HN 0.787 nan 8.360 nan 0.000 0.432 36 G N 3.223 112.077 108.800 0.090 0.000 2.175 36 G HA2 -0.307 3.638 3.960 -0.026 0.000 0.244 36 G HA3 -0.307 3.638 3.960 -0.026 0.000 0.244 36 G C 0.232 175.196 174.900 0.107 0.000 0.982 36 G CA 0.340 45.500 45.100 0.100 0.000 0.641 36 G HN 0.793 nan 8.290 nan 0.000 0.527 37 S N -1.299 114.457 115.700 0.093 0.000 2.669 37 S HA 0.741 5.195 4.470 -0.026 0.000 0.270 37 S C 0.184 174.817 174.600 0.055 0.000 1.225 37 S CA -0.024 58.215 58.200 0.065 0.000 0.991 37 S CB 2.368 65.599 63.200 0.052 0.000 0.987 37 S HN 1.687 nan 8.310 nan 0.000 0.552 38 C N 1.739 121.020 119.300 -0.032 0.000 2.880 38 C HA 0.863 5.307 4.460 -0.026 0.000 0.320 38 C C -0.601 174.313 174.990 -0.127 0.000 1.176 38 C CA 0.353 59.265 59.018 -0.176 0.000 1.390 38 C CB 0.679 28.119 27.740 -0.500 0.000 1.846 38 C HN 1.322 nan 8.230 nan 0.000 0.478 39 T N 1.366 115.855 114.554 -0.107 0.000 2.900 39 T HA 0.571 4.905 4.350 -0.026 0.000 0.303 39 T C 0.933 175.573 174.700 -0.100 0.000 1.142 39 T CA 0.206 62.269 62.100 -0.062 0.000 1.007 39 T CB 1.390 70.277 68.868 0.032 0.000 1.156 39 T HN 1.302 nan 8.240 nan 0.000 0.490 40 G N 1.029 109.767 108.800 -0.103 0.000 2.446 40 G HA2 -0.201 3.744 3.960 -0.026 0.000 0.217 40 G HA3 -0.201 3.744 3.960 -0.026 0.000 0.217 40 G C 1.246 176.055 174.900 -0.152 0.000 1.168 40 G CA 1.177 46.206 45.100 -0.118 0.000 0.771 40 G HN 0.922 nan 8.290 nan 0.000 0.551 41 K N -0.693 119.592 120.400 -0.192 0.000 2.009 41 K HA -0.048 4.256 4.320 -0.026 0.000 0.210 41 K C 2.031 178.390 176.600 -0.403 0.000 1.049 41 K CA 1.445 57.519 56.287 -0.356 0.000 0.929 41 K CB -0.254 31.936 32.500 -0.517 0.000 0.714 41 K HN 0.313 nan 8.250 nan 0.000 0.440 42 F N -0.455 119.460 119.950 -0.060 0.000 2.656 42 F HA 0.280 4.791 4.527 -0.027 0.000 0.291 42 F C 1.345 177.141 175.800 -0.006 0.000 1.122 42 F CA 0.701 58.678 58.000 -0.038 0.000 1.427 42 F CB 0.792 39.783 39.000 -0.014 0.000 1.125 42 F HN 0.431 nan 8.300 nan 0.000 0.583 43 G N -0.560 108.322 108.800 0.136 0.000 2.451 43 G HA2 -0.203 3.741 3.960 -0.026 0.000 0.208 43 G HA3 -0.203 3.741 3.960 -0.026 0.000 0.208 43 G C -1.315 173.656 174.900 0.118 0.000 1.248 43 G CA -0.989 44.183 45.100 0.120 0.000 0.989 43 G HN -0.040 nan 8.290 nan 0.000 0.559 44 Y N 0.443 120.865 120.300 0.204 0.000 2.350 44 Y HA 0.605 5.139 4.550 -0.027 0.000 0.340 44 Y C 1.156 177.169 175.900 0.189 0.000 1.006 44 Y CA -0.461 57.748 58.100 0.181 0.000 1.166 44 Y CB 1.030 39.599 38.460 0.182 0.000 1.168 44 Y HN 0.416 nan 8.280 nan 0.000 0.502 45 I N 5.903 126.643 120.570 0.283 0.000 2.256 45 I HA 0.058 4.212 4.170 -0.026 0.000 0.294 45 I C 0.602 176.853 176.117 0.223 0.000 1.127 45 I CA 0.202 61.640 61.300 0.230 0.000 1.247 45 I CB 0.372 38.481 38.000 0.181 0.000 1.460 45 I HN 0.749 nan 8.210 nan 0.000 0.511 46 L N 4.502 125.870 121.223 0.242 0.000 2.095 46 L HA 0.038 4.362 4.340 -0.026 0.000 0.204 46 L C 0.859 177.816 176.870 0.145 0.000 1.080 46 L CA 0.884 55.841 54.840 0.195 0.000 0.759 46 L CB 0.049 42.237 42.059 0.216 0.000 0.914 46 L HN 0.597 nan 8.230 nan 0.000 0.439 47 C N -0.011 119.381 119.300 0.153 0.000 2.817 47 C HA 0.463 4.907 4.460 -0.026 0.000 0.385 47 C C -0.205 174.867 174.990 0.137 0.000 1.050 47 C CA -1.050 58.039 59.018 0.119 0.000 1.245 47 C CB 0.514 28.313 27.740 0.098 0.000 1.706 47 C HN -0.031 nan 8.230 nan 0.000 0.488 48 V N 7.266 127.253 119.914 0.122 0.000 2.637 48 V HA 0.275 4.379 4.120 -0.026 0.000 0.296 48 V C 0.509 176.687 176.094 0.140 0.000 1.046 48 V CA 0.339 62.728 62.300 0.149 0.000 1.066 48 V CB 0.976 32.826 31.823 0.044 0.000 0.968 48 V HN 0.754 nan 8.190 nan 0.000 0.483 49 L N 2.848 124.162 121.223 0.152 0.000 2.365 49 L HA 0.561 4.886 4.340 -0.026 0.000 0.267 49 L C 0.558 177.497 176.870 0.115 0.000 1.033 49 L CA -0.834 54.077 54.840 0.120 0.000 0.802 49 L CB 0.550 42.669 42.059 0.099 0.000 1.267 49 L HN 0.644 nan 8.230 nan 0.000 0.457 50 D N -0.224 120.237 120.400 0.102 0.000 2.735 50 D HA -0.295 4.329 4.640 -0.026 0.000 0.235 50 D C 0.594 176.954 176.300 0.100 0.000 1.175 50 D CA 0.674 54.728 54.000 0.091 0.000 0.683 50 D CB -0.659 40.177 40.800 0.061 0.000 1.008 50 D HN 0.572 nan 8.370 nan 0.000 0.416 51 Y N 1.045 121.355 120.300 0.017 0.000 2.069 51 Y HA -0.276 4.258 4.550 -0.026 0.000 0.278 51 Y C 1.885 177.787 175.900 0.005 0.000 1.175 51 Y CA 2.399 60.501 58.100 0.004 0.000 1.134 51 Y CB -0.016 38.441 38.460 -0.005 0.000 0.965 51 Y HN 0.219 nan 8.280 nan 0.000 0.498 52 D N -0.225 120.276 120.400 0.169 0.000 2.389 52 D HA -0.153 4.471 4.640 -0.026 0.000 0.221 52 D C 0.628 176.923 176.300 -0.008 0.000 0.974 52 D CA 1.034 55.083 54.000 0.082 0.000 0.923 52 D CB -0.262 40.602 40.800 0.107 0.000 0.892 52 D HN 0.526 nan 8.370 nan 0.000 0.518 53 N N 0.087 118.772 118.700 -0.025 0.000 2.197 53 N HA 0.120 4.844 4.740 -0.026 0.000 0.228 53 N C 0.262 175.749 175.510 -0.038 0.000 1.212 53 N CA -0.188 52.849 53.050 -0.023 0.000 0.883 53 N CB 1.514 40.005 38.487 0.006 0.000 1.107 53 N HN 0.176 nan 8.380 nan 0.000 0.519 54 I N 1.766 122.280 120.570 -0.093 0.000 2.741 54 I HA -0.132 4.022 4.170 -0.026 0.000 0.288 54 I C 0.595 176.687 176.117 -0.042 0.000 1.192 54 I CA 0.348 61.606 61.300 -0.070 0.000 1.426 54 I CB 0.140 38.035 38.000 -0.175 0.000 1.367 54 I HN -0.042 nan 8.210 nan 0.000 0.563 55 D N 7.216 127.619 120.400 0.005 0.000 2.352 55 D HA 0.224 4.848 4.640 -0.026 0.000 0.245 55 D C 0.657 176.973 176.300 0.027 0.000 1.224 55 D CA -0.015 53.992 54.000 0.012 0.000 0.879 55 D CB 0.740 41.551 40.800 0.019 0.000 1.057 55 D HN 0.357 nan 8.370 nan 0.000 0.491 56 I N 2.750 123.334 120.570 0.023 0.000 2.490 56 I HA -0.005 4.149 4.170 -0.026 0.000 0.234 56 I C 1.052 177.230 176.117 0.102 0.000 1.066 56 I CA 0.380 61.715 61.300 0.058 0.000 1.405 56 I CB -0.436 37.590 38.000 0.043 0.000 1.191 56 I HN 0.673 nan 8.210 nan 0.000 0.433 71 N N 3.019 121.817 118.700 0.164 0.000 2.437 71 N HA 0.431 5.155 4.740 -0.026 0.000 0.243 71 N C -1.365 174.215 175.510 0.118 0.000 1.041 71 N CA -0.025 53.095 53.050 0.117 0.000 0.940 71 N CB 1.259 39.787 38.487 0.067 0.000 1.133 71 N HN 0.410 nan 8.380 nan 0.000 0.506 72 V N 4.357 124.344 119.914 0.122 0.000 2.406 72 V HA 0.225 4.329 4.120 -0.026 0.000 0.272 72 V C 0.431 176.626 176.094 0.168 0.000 1.043 72 V CA -0.443 61.925 62.300 0.114 0.000 0.915 72 V CB 1.010 32.871 31.823 0.063 0.000 0.988 72 V HN 0.520 nan 8.190 nan 0.000 0.466 73 K N 4.890 125.368 120.400 0.130 0.000 2.130 73 K HA 0.694 4.998 4.320 -0.026 0.000 0.268 73 K C -1.028 175.687 176.600 0.191 0.000 0.983 73 K CA -0.465 55.883 56.287 0.102 0.000 0.893 73 K CB 1.637 34.154 32.500 0.028 0.000 1.066 73 K HN 0.761 nan 8.250 nan 0.000 0.450 74 Y N -1.580 118.695 120.300 -0.042 0.000 2.713 74 Y HA 0.486 5.020 4.550 -0.027 0.000 0.335 74 Y C -1.391 174.487 175.900 -0.036 0.000 1.222 74 Y CA -1.478 56.597 58.100 -0.042 0.000 1.061 74 Y CB 1.040 39.471 38.460 -0.048 0.000 1.314 74 Y HN 0.342 nan 8.280 nan 0.000 0.453 75 R N 1.508 122.044 120.500 0.060 0.000 2.778 75 R HA 0.960 5.284 4.340 -0.026 0.000 0.277 75 R C -1.293 175.082 176.300 0.125 0.000 0.977 75 R CA -1.019 55.069 56.100 -0.020 0.000 0.950 75 R CB 2.179 32.489 30.300 0.017 0.000 1.165 75 R HN 0.998 nan 8.270 nan 0.000 0.474 76 A N 1.136 124.000 122.820 0.073 0.000 2.612 76 A HA 0.457 4.761 4.320 -0.026 0.000 0.293 76 A C -1.301 176.370 177.584 0.145 0.000 1.075 76 A CA -0.640 51.491 52.037 0.156 0.000 0.680 76 A CB 1.712 20.857 19.000 0.241 0.000 1.279 76 A HN 0.373 nan 8.150 nan 0.000 0.411 77 V N 1.996 122.017 119.914 0.178 0.000 2.408 77 V HA 0.460 4.564 4.120 -0.026 0.000 0.267 77 V C 0.323 176.590 176.094 0.288 0.000 1.047 77 V CA 0.059 62.495 62.300 0.227 0.000 0.937 77 V CB 0.737 32.689 31.823 0.215 0.000 0.999 77 V HN 1.200 nan 8.190 nan 0.000 0.472 78 V N 3.785 123.897 119.914 0.330 0.000 2.881 78 V HA 0.764 4.868 4.120 -0.026 0.000 0.316 78 V C -1.013 175.345 176.094 0.440 0.000 1.070 78 V CA -0.879 61.637 62.300 0.361 0.000 0.976 78 V CB 1.966 33.961 31.823 0.288 0.000 1.038 78 V HN 0.601 nan 8.190 nan 0.000 0.446 79 F N 2.753 122.838 119.950 0.224 0.000 2.529 79 F HA 0.803 5.314 4.527 -0.027 0.000 0.320 79 F C -0.399 175.528 175.800 0.212 0.000 1.118 79 F CA -0.510 57.492 58.000 0.003 0.000 0.915 79 F CB 1.561 40.339 39.000 -0.369 0.000 1.161 79 F HN 0.797 nan 8.300 nan 0.000 0.445 80 K N 8.347 128.472 120.400 -0.458 0.000 2.588 80 K HA 0.387 4.691 4.320 -0.026 0.000 0.250 80 K C -3.141 173.295 176.600 -0.274 0.000 0.972 80 K CA -1.954 54.237 56.287 -0.161 0.000 0.821 80 K CB 2.428 35.012 32.500 0.139 0.000 1.249 80 K HN 0.309 nan 8.250 nan 0.000 0.442 81 P HA 0.226 nan 4.420 nan 0.000 0.275 81 P C -1.037 176.256 177.300 -0.012 0.000 1.228 81 P CA -0.234 62.812 63.100 -0.091 0.000 0.786 81 P CB 0.520 32.237 31.700 0.028 0.000 0.927 82 F N 0.629 120.550 119.950 -0.048 0.000 2.551 82 F HA 0.384 4.895 4.527 -0.027 0.000 0.316 82 F C 1.084 176.886 175.800 0.003 0.000 1.089 82 F CA -1.040 56.955 58.000 -0.008 0.000 0.915 82 F CB 1.935 40.946 39.000 0.018 0.000 1.186 82 F HN 0.202 nan 8.300 nan 0.000 0.456 83 K N 1.237 121.706 120.400 0.115 0.000 2.484 83 K HA 0.354 4.658 4.320 -0.026 0.000 0.280 83 K C 1.034 177.698 176.600 0.108 0.000 1.013 83 K CA 1.318 57.654 56.287 0.081 0.000 1.029 83 K CB 0.111 32.636 32.500 0.041 0.000 0.902 83 K HN 0.943 nan 8.250 nan 0.000 0.481 84 G N 2.625 111.473 108.800 0.081 0.000 2.217 84 G HA2 -0.305 3.640 3.960 -0.026 0.000 0.246 84 G HA3 -0.305 3.640 3.960 -0.026 0.000 0.246 84 G C -0.041 174.904 174.900 0.074 0.000 0.990 84 G CA 0.389 45.532 45.100 0.071 0.000 0.627 84 G HN 0.735 nan 8.290 nan 0.000 0.522 85 E N 0.662 120.918 120.200 0.094 0.000 2.360 85 E HA 0.457 4.791 4.350 -0.026 0.000 0.269 85 E C -0.046 176.597 176.600 0.072 0.000 1.022 85 E CA -0.472 55.976 56.400 0.080 0.000 0.887 85 E CB 0.931 30.689 29.700 0.097 0.000 0.990 85 E HN 0.146 nan 8.360 nan 0.000 0.426 86 V N 5.760 125.710 119.914 0.060 0.000 2.427 86 V HA 0.361 4.465 4.120 -0.026 0.000 0.286 86 V C 0.011 176.148 176.094 0.072 0.000 1.034 86 V CA -0.431 61.907 62.300 0.064 0.000 0.893 86 V CB 1.111 32.967 31.823 0.055 0.000 0.982 86 V HN 0.599 nan 8.190 nan 0.000 0.452 87 V N 1.219 121.184 119.914 0.085 0.000 3.078 87 V HA 0.752 4.856 4.120 -0.026 0.000 0.311 87 V C -1.176 174.973 176.094 0.092 0.000 1.138 87 V CA -0.893 61.468 62.300 0.101 0.000 1.007 87 V CB 2.563 34.468 31.823 0.136 0.000 1.045 87 V HN 0.657 nan 8.190 nan 0.000 0.432 88 D N 1.144 121.598 120.400 0.090 0.000 2.185 88 D HA 0.819 5.443 4.640 -0.026 0.000 0.247 88 D C 0.143 176.488 176.300 0.075 0.000 1.027 88 D CA 0.456 54.499 54.000 0.073 0.000 0.861 88 D CB 2.010 42.844 40.800 0.056 0.000 1.202 88 D HN 1.208 nan 8.370 nan 0.000 0.453 89 G N -0.259 108.581 108.800 0.065 0.000 2.663 89 G HA2 0.536 4.480 3.960 -0.026 0.000 0.299 89 G HA3 0.536 4.480 3.960 -0.026 0.000 0.299 89 G C -1.334 173.591 174.900 0.042 0.000 1.372 89 G CA -0.541 44.593 45.100 0.058 0.000 0.781 89 G HN 0.281 nan 8.290 nan 0.000 0.491 90 T N 0.496 115.071 114.554 0.036 0.000 2.807 90 T HA 0.491 4.826 4.350 -0.026 0.000 0.279 90 T C 0.098 174.816 174.700 0.029 0.000 0.993 90 T CA -0.326 61.785 62.100 0.018 0.000 0.970 90 T CB 1.744 70.618 68.868 0.010 0.000 0.950 90 T HN 0.464 nan 8.240 nan 0.000 0.441 91 V N 4.248 124.157 119.914 -0.008 0.000 2.485 91 V HA 0.028 4.132 4.120 -0.026 0.000 0.287 91 V C 1.231 177.347 176.094 0.036 0.000 1.022 91 V CA 0.252 62.549 62.300 -0.005 0.000 1.067 91 V CB 0.685 32.410 31.823 -0.163 0.000 0.967 91 V HN 0.854 nan 8.190 nan 0.000 0.479 92 V N 3.462 123.431 119.914 0.091 0.000 2.949 92 V HA 0.134 4.239 4.120 -0.026 0.000 0.245 92 V C 0.707 176.867 176.094 0.110 0.000 1.086 92 V CA 1.243 63.597 62.300 0.090 0.000 1.097 92 V CB 0.510 32.392 31.823 0.098 0.000 0.762 92 V HN 1.006 nan 8.190 nan 0.000 0.470 93 S N -2.003 113.792 115.700 0.158 0.000 2.558 93 S HA 0.531 4.985 4.470 -0.026 0.000 0.277 93 S C -1.162 173.596 174.600 0.263 0.000 1.143 93 S CA -0.858 57.452 58.200 0.183 0.000 0.865 93 S CB 1.331 64.635 63.200 0.173 0.000 1.102 93 S HN 0.079 nan 8.310 nan 0.000 0.454 94 C N 1.963 121.428 119.300 0.276 0.000 2.614 94 C HA 1.044 5.488 4.460 -0.026 0.000 0.320 94 C C 0.422 175.620 174.990 0.347 0.000 1.200 94 C CA 0.037 59.288 59.018 0.389 0.000 1.700 94 C CB 1.386 29.411 27.740 0.475 0.000 2.275 94 C HN 1.320 nan 8.230 nan 0.000 0.492 95 S N 0.689 116.540 115.700 0.251 0.000 2.661 95 S HA 0.285 4.739 4.470 -0.026 0.000 0.268 95 S C 0.079 174.203 174.600 -0.793 0.000 1.162 95 S CA -0.343 57.824 58.200 -0.056 0.000 0.817 95 S CB 0.760 63.986 63.200 0.043 0.000 1.141 95 S HN 0.828 nan 8.310 nan 0.000 0.477 96 Q N -0.045 119.183 119.800 -0.955 0.000 2.291 96 Q HA -0.078 4.246 4.340 -0.026 0.000 0.206 96 Q C 0.912 176.624 176.000 -0.480 0.000 0.976 96 Q CA 1.613 56.787 55.803 -1.048 0.000 0.875 96 Q CB -0.616 27.805 28.738 -0.528 0.000 0.927 96 Q HN 0.778 nan 8.270 nan 0.000 0.450 97 H N -0.061 118.930 119.070 -0.133 0.000 2.551 97 H HA 0.367 4.908 4.556 -0.024 0.000 0.266 97 H C 1.051 176.410 175.328 0.051 0.000 0.964 97 H CA 0.958 57.039 56.048 0.055 0.000 1.180 97 H CB 0.958 30.836 29.762 0.194 0.000 1.408 97 H HN 0.477 nan 8.280 nan 0.000 0.563 98 G N 0.399 109.211 108.800 0.020 0.000 2.260 98 G HA2 0.137 4.081 3.960 -0.026 0.000 0.250 98 G HA3 0.137 4.081 3.960 -0.026 0.000 0.250 98 G C -1.665 173.071 174.900 -0.273 0.000 1.340 98 G CA -0.421 44.422 45.100 -0.428 0.000 1.056 98 G HN 0.219 nan 8.290 nan 0.000 0.471 99 F N -0.626 118.981 119.950 -0.571 0.000 2.591 99 F HA 0.858 5.367 4.527 -0.030 0.000 0.309 99 F C -0.659 175.025 175.800 -0.193 0.000 1.098 99 F CA -1.435 56.435 58.000 -0.217 0.000 0.937 99 F CB 1.531 40.449 39.000 -0.138 0.000 1.250 99 F HN 0.536 nan 8.300 nan 0.000 0.447 100 E N 2.057 122.465 120.200 0.347 0.000 2.283 100 E HA 0.549 4.883 4.350 -0.026 0.000 0.278 100 E C -1.171 175.603 176.600 0.289 0.000 1.027 100 E CA -0.862 55.732 56.400 0.324 0.000 0.843 100 E CB 2.279 32.169 29.700 0.317 0.000 1.062 100 E HN 0.534 nan 8.360 nan 0.000 0.401 101 V N 3.343 123.394 119.914 0.228 0.000 2.448 101 V HA 0.119 4.223 4.120 -0.026 0.000 0.295 101 V C -0.256 175.907 176.094 0.116 0.000 1.025 101 V CA -0.843 61.566 62.300 0.180 0.000 0.859 101 V CB 1.625 33.561 31.823 0.189 0.000 0.988 101 V HN 0.603 nan 8.190 nan 0.000 0.431 102 Q N 3.703 123.549 119.800 0.077 0.000 2.295 102 Q HA 0.489 4.813 4.340 -0.026 0.000 0.259 102 Q C -1.095 174.913 176.000 0.013 0.000 0.976 102 Q CA 0.120 55.943 55.803 0.032 0.000 0.923 102 Q CB 1.349 30.096 28.738 0.015 0.000 1.185 102 Q HN 0.582 nan 8.270 nan 0.000 0.410 103 V N 5.614 125.513 119.914 -0.024 0.000 2.357 103 V HA 0.669 4.773 4.120 -0.026 0.000 0.281 103 V C 0.738 176.683 176.094 -0.247 0.000 1.015 103 V CA 0.171 62.449 62.300 -0.037 0.000 0.827 103 V CB 0.487 32.347 31.823 0.063 0.000 1.018 103 V HN 1.058 nan 8.190 nan 0.000 0.432 104 G N 7.438 116.113 108.800 -0.209 0.000 2.583 104 G HA2 -0.207 3.737 3.960 -0.026 0.000 0.292 104 G HA3 -0.207 3.737 3.960 -0.026 0.000 0.292 104 G C -1.048 173.583 174.900 -0.447 0.000 1.203 104 G CA 0.376 45.258 45.100 -0.364 0.000 0.987 104 G HN 0.603 nan 8.290 nan 0.000 0.554 105 P HA 0.207 nan 4.420 nan 0.000 0.253 105 P C 0.503 177.440 177.300 -0.606 0.000 1.260 105 P CA 0.905 63.618 63.100 -0.645 0.000 0.800 105 P CB 0.161 31.302 31.700 -0.932 0.000 1.162 106 M N -0.198 119.100 119.600 -0.502 0.000 2.690 106 M HA 0.459 4.924 4.480 -0.026 0.000 0.302 106 M C -1.288 174.981 176.300 -0.052 0.000 1.234 106 M CA -0.761 54.422 55.300 -0.196 0.000 0.853 106 M CB 2.880 35.436 32.600 -0.074 0.000 1.748 106 M HN -0.401 nan 8.290 nan 0.000 0.469 107 K N 1.988 122.416 120.400 0.046 0.000 2.244 107 K HA 0.610 4.914 4.320 -0.026 0.000 0.260 107 K C -1.617 175.067 176.600 0.140 0.000 0.951 107 K CA -0.749 55.594 56.287 0.094 0.000 0.826 107 K CB 2.323 34.891 32.500 0.114 0.000 1.108 107 K HN 0.469 nan 8.250 nan 0.000 0.433 108 V N 4.137 124.139 119.914 0.146 0.000 2.398 108 V HA 0.302 4.406 4.120 -0.026 0.000 0.286 108 V C -0.779 175.415 176.094 0.166 0.000 1.026 108 V CA -0.751 61.639 62.300 0.150 0.000 0.868 108 V CB 0.824 32.715 31.823 0.114 0.000 0.982 108 V HN 0.576 nan 8.190 nan 0.000 0.443 109 F N 5.386 125.340 119.950 0.006 0.000 2.391 109 F HA 0.544 5.055 4.527 -0.027 0.000 0.359 109 F C 0.049 175.759 175.800 -0.149 0.000 1.122 109 F CA -0.516 57.451 58.000 -0.056 0.000 1.120 109 F CB 1.354 40.338 39.000 -0.027 0.000 1.142 109 F HN 0.245 nan 8.300 nan 0.000 0.483 110 V N 5.963 125.327 119.914 -0.916 0.000 2.304 110 V HA 0.194 4.298 4.120 -0.026 0.000 0.269 110 V C 0.311 175.699 176.094 -1.176 0.000 1.036 110 V CA -0.599 61.150 62.300 -0.918 0.000 0.840 110 V CB 0.682 31.769 31.823 -1.228 0.000 1.036 110 V HN 0.862 nan 8.190 nan 0.000 0.466 111 T N 1.338 115.503 114.554 -0.649 0.000 2.898 111 T HA 0.128 4.462 4.350 -0.026 0.000 0.301 111 T C 1.221 175.702 174.700 -0.365 0.000 1.049 111 T CA -0.327 61.547 62.100 -0.376 0.000 1.095 111 T CB 0.948 69.862 68.868 0.077 0.000 0.976 111 T HN 0.656 nan 8.240 nan 0.000 0.539 112 K N 0.523 120.743 120.400 -0.300 0.000 2.160 112 K HA -0.239 4.065 4.320 -0.026 0.000 0.206 112 K C 1.508 177.910 176.600 -0.331 0.000 1.047 112 K CA 1.827 57.916 56.287 -0.329 0.000 0.930 112 K CB -0.362 31.957 32.500 -0.301 0.000 0.720 112 K HN 0.849 nan 8.250 nan 0.000 0.450 113 H N -0.414 118.624 119.070 -0.053 0.000 2.547 113 H HA 0.076 4.619 4.556 -0.023 0.000 0.272 113 H C 0.896 176.191 175.328 -0.054 0.000 0.989 113 H CA 0.630 56.660 56.048 -0.030 0.000 1.214 113 H CB 0.213 29.968 29.762 -0.012 0.000 1.389 113 H HN 0.097 nan 8.280 nan 0.000 0.577 114 L N 0.321 121.529 121.223 -0.025 0.000 2.872 114 L HA 0.286 4.610 4.340 -0.026 0.000 0.245 114 L C -0.316 176.491 176.870 -0.106 0.000 1.211 114 L CA -0.083 54.722 54.840 -0.059 0.000 1.013 114 L CB 0.048 42.056 42.059 -0.084 0.000 1.326 114 L HN 0.203 nan 8.230 nan 0.000 0.525 115 M N -0.002 119.534 119.600 -0.107 0.000 2.508 115 M HA 0.462 4.926 4.480 -0.026 0.000 0.327 115 M C -2.389 173.905 176.300 -0.010 0.000 1.160 115 M CA -1.901 53.349 55.300 -0.083 0.000 0.980 115 M CB 1.597 34.112 32.600 -0.141 0.000 1.693 115 M HN -0.268 nan 8.290 nan 0.000 0.452 116 P HA -0.065 nan 4.420 nan 0.000 0.267 116 P C 0.189 177.515 177.300 0.044 0.000 1.195 116 P CA 0.050 63.168 63.100 0.029 0.000 0.773 116 P CB 0.490 32.209 31.700 0.033 0.000 0.837 117 Q N 1.948 121.770 119.800 0.037 0.000 1.975 117 Q HA -0.186 4.138 4.340 -0.026 0.000 0.205 117 Q C 1.357 177.386 176.000 0.049 0.000 0.990 117 Q CA 2.029 57.857 55.803 0.041 0.000 0.845 117 Q CB -0.820 27.937 28.738 0.031 0.000 0.913 117 Q HN 0.661 nan 8.270 nan 0.000 0.420 118 D N 0.112 120.536 120.400 0.040 0.000 2.403 118 D HA -0.108 4.516 4.640 -0.026 0.000 0.227 118 D C 0.455 176.789 176.300 0.057 0.000 0.995 118 D CA 0.228 54.252 54.000 0.040 0.000 0.928 118 D CB -0.227 40.589 40.800 0.027 0.000 0.887 118 D HN 0.058 nan 8.370 nan 0.000 0.529 119 L N 1.090 122.363 121.223 0.083 0.000 2.343 119 L HA 0.421 4.745 4.340 -0.026 0.000 0.278 119 L C -0.546 176.447 176.870 0.205 0.000 0.996 119 L CA -0.033 54.886 54.840 0.131 0.000 0.831 119 L CB 1.938 44.077 42.059 0.134 0.000 1.232 119 L HN 0.030 nan 8.230 nan 0.000 0.413 120 T N 0.795 115.476 114.554 0.212 0.000 2.865 120 T HA 0.488 4.823 4.350 -0.026 0.000 0.294 120 T C -0.196 174.543 174.700 0.065 0.000 1.119 120 T CA -0.674 61.571 62.100 0.241 0.000 1.007 120 T CB 0.785 69.725 68.868 0.121 0.000 1.225 120 T HN 0.293 nan 8.240 nan 0.000 0.515 121 F N 1.706 121.410 119.950 -0.409 0.000 2.586 121 F HA 0.466 4.984 4.527 -0.015 0.000 0.344 121 F C 0.769 176.283 175.800 -0.477 0.000 1.188 121 F CA -0.056 57.350 58.000 -0.990 0.000 1.359 121 F CB 0.300 38.923 39.000 -0.629 0.000 1.129 121 F HN 0.869 nan 8.300 nan 0.000 0.609 122 N N 2.363 120.416 118.700 -1.078 0.000 2.658 122 N HA 0.511 5.235 4.740 -0.026 0.000 0.238 122 N C -1.610 173.348 175.510 -0.919 0.000 1.495 122 N CA 0.431 53.016 53.050 -0.775 0.000 0.883 122 N CB 0.397 38.651 38.487 -0.389 0.000 1.463 122 N HN 0.874 nan 8.380 nan 0.000 0.531 130 Y N 0.994 121.337 120.300 0.072 0.000 2.391 130 Y HA 0.673 5.215 4.550 -0.013 0.000 0.341 130 Y C 0.154 176.075 175.900 0.034 0.000 0.965 130 Y CA -0.324 57.843 58.100 0.111 0.000 1.067 130 Y CB 2.284 40.849 38.460 0.177 0.000 1.199 130 Y HN 0.754 nan 8.280 nan 0.000 0.450 131 Q N 1.223 121.075 119.800 0.087 0.000 2.433 131 Q HA 0.745 5.070 4.340 -0.026 0.000 0.279 131 Q C -1.011 175.025 176.000 0.060 0.000 1.105 131 Q CA -1.013 54.820 55.803 0.049 0.000 0.815 131 Q CB 2.887 31.618 28.738 -0.012 0.000 1.403 131 Q HN 0.634 nan 8.270 nan 0.000 0.435 132 S N -0.632 115.093 115.700 0.042 0.000 2.740 132 S HA 0.353 4.807 4.470 -0.026 0.000 0.300 132 S C -0.340 174.270 174.600 0.017 0.000 1.147 132 S CA -0.485 57.736 58.200 0.036 0.000 0.871 132 S CB 1.285 64.510 63.200 0.041 0.000 1.173 132 S HN 0.628 nan 8.310 nan 0.000 0.510 133 S N 0.867 116.575 115.700 0.014 0.000 3.033 133 S HA 0.281 4.735 4.470 -0.026 0.000 0.258 133 S C 0.394 174.997 174.600 0.005 0.000 1.207 133 S CA 0.683 58.886 58.200 0.006 0.000 1.248 133 S CB -1.192 62.011 63.200 0.005 0.000 0.932 133 S HN 0.769 nan 8.310 nan 0.000 0.472 134 E N -0.651 119.553 120.200 0.007 0.000 2.591 134 E HA 0.026 4.360 4.350 -0.026 0.000 0.291 134 E C -1.254 175.351 176.600 0.008 0.000 1.087 134 E CA -0.711 55.693 56.400 0.006 0.000 2.155 134 E CB -0.695 29.008 29.700 0.006 0.000 2.207 134 E HN 0.279 nan 8.360 nan 0.000 1.123 135 D N 1.743 122.151 120.400 0.014 0.000 2.368 135 D HA 0.344 4.968 4.640 -0.026 0.000 0.240 135 D C -0.416 175.896 176.300 0.019 0.000 1.169 135 D CA 0.353 54.362 54.000 0.015 0.000 0.906 135 D CB 2.139 42.952 40.800 0.022 0.000 1.187 135 D HN 0.037 nan 8.370 nan 0.000 0.435 136 V N 2.670 122.589 119.914 0.008 0.000 2.532 136 V HA 0.272 4.377 4.120 -0.026 0.000 0.294 136 V C 0.025 176.112 176.094 -0.013 0.000 1.036 136 V CA -0.626 61.677 62.300 0.006 0.000 0.876 136 V CB 1.419 33.237 31.823 -0.009 0.000 1.012 136 V HN 0.343 nan 8.190 nan 0.000 0.432 137 I N 4.466 125.035 120.570 -0.003 0.000 2.336 137 I HA 0.727 4.881 4.170 -0.026 0.000 0.292 137 I C 0.337 176.411 176.117 -0.072 0.000 0.991 137 I CA 0.317 61.557 61.300 -0.101 0.000 1.227 137 I CB 1.841 39.702 38.000 -0.231 0.000 1.366 137 I HN 0.635 nan 8.210 nan 0.000 0.466 138 T N 4.960 119.449 114.554 -0.108 0.000 2.665 138 T HA 0.459 4.793 4.350 -0.026 0.000 0.303 138 T C -0.093 174.570 174.700 -0.061 0.000 1.334 138 T CA -0.754 61.318 62.100 -0.047 0.000 1.011 138 T CB 1.196 70.055 68.868 -0.016 0.000 1.573 138 T HN 0.218 nan 8.240 nan 0.000 0.492 139 I N 2.183 122.746 120.570 -0.012 0.000 2.932 139 I HA -0.026 4.129 4.170 -0.026 0.000 0.295 139 I C 0.893 177.000 176.117 -0.017 0.000 1.227 139 I CA 0.395 61.694 61.300 -0.003 0.000 1.429 139 I CB 0.154 38.169 38.000 0.023 0.000 1.339 139 I HN 0.691 nan 8.210 nan 0.000 0.589 140 K N 1.129 121.521 120.400 -0.014 0.000 3.584 140 K HA -0.170 4.134 4.320 -0.026 0.000 0.300 140 K C 0.330 176.914 176.600 -0.027 0.000 1.285 140 K CA 0.788 57.066 56.287 -0.014 0.000 1.008 140 K CB -1.560 30.935 32.500 -0.009 0.000 1.271 140 K HN 0.672 nan 8.250 nan 0.000 0.447 141 S N 0.606 116.275 115.700 -0.051 0.000 2.549 141 S HA 0.304 4.758 4.470 -0.026 0.000 0.279 141 S C 0.198 174.764 174.600 -0.058 0.000 1.321 141 S CA -0.281 57.880 58.200 -0.064 0.000 1.054 141 S CB 0.582 63.717 63.200 -0.108 0.000 0.899 141 S HN 0.164 nan 8.310 nan 0.000 0.497 142 R N 2.926 123.405 120.500 -0.036 0.000 2.297 142 R HA 0.641 4.965 4.340 -0.026 0.000 0.308 142 R C -0.412 175.879 176.300 -0.014 0.000 1.029 142 R CA -0.184 55.907 56.100 -0.016 0.000 0.929 142 R CB 0.930 31.228 30.300 -0.003 0.000 1.046 142 R HN 0.591 nan 8.270 nan 0.000 0.461 143 I N 1.222 121.797 120.570 0.007 0.000 2.827 143 I HA 0.345 4.499 4.170 -0.026 0.000 0.298 143 I C -1.121 175.033 176.117 0.063 0.000 1.235 143 I CA -1.135 60.181 61.300 0.027 0.000 1.021 143 I CB 2.111 40.120 38.000 0.014 0.000 1.259 143 I HN 0.516 nan 8.210 nan 0.000 0.427 144 R N 5.794 126.336 120.500 0.070 0.000 2.229 144 R HA 0.712 5.037 4.340 -0.026 0.000 0.328 144 R C -1.906 174.447 176.300 0.089 0.000 1.009 144 R CA -0.312 55.835 56.100 0.078 0.000 0.864 144 R CB 1.234 31.579 30.300 0.076 0.000 1.085 144 R HN 0.460 nan 8.270 nan 0.000 0.453 145 V N 4.096 124.063 119.914 0.088 0.000 2.914 145 V HA 0.389 4.493 4.120 -0.026 0.000 0.314 145 V C -0.614 175.520 176.094 0.067 0.000 1.084 145 V CA -0.957 61.389 62.300 0.077 0.000 0.963 145 V CB 2.075 33.947 31.823 0.082 0.000 1.025 145 V HN 0.693 nan 8.190 nan 0.000 0.432 146 K N 3.407 123.836 120.400 0.050 0.000 2.235 146 K HA 0.503 4.808 4.320 -0.026 0.000 0.266 146 K C -0.819 175.807 176.600 0.044 0.000 0.980 146 K CA -0.675 55.642 56.287 0.050 0.000 0.849 146 K CB 1.032 33.558 32.500 0.044 0.000 1.098 146 K HN 0.513 nan 8.250 nan 0.000 0.445 147 I N 4.799 125.405 120.570 0.058 0.000 2.452 147 I HA -0.000 4.154 4.170 -0.026 0.000 0.287 147 I C 1.045 177.189 176.117 0.046 0.000 1.079 147 I CA 0.403 61.738 61.300 0.059 0.000 1.387 147 I CB 0.954 39.001 38.000 0.078 0.000 1.404 147 I HN 0.786 nan 8.210 nan 0.000 0.522 148 E N 4.327 124.547 120.200 0.033 0.000 2.340 148 E HA 0.226 4.561 4.350 -0.026 0.000 0.198 148 E C 0.859 177.471 176.600 0.022 0.000 0.961 148 E CA 0.189 56.604 56.400 0.024 0.000 0.905 148 E CB 1.202 30.910 29.700 0.012 0.000 0.884 148 E HN 0.801 nan 8.360 nan 0.000 0.491 149 G N 0.029 108.845 108.800 0.026 0.000 2.732 149 G HA2 0.434 4.379 3.960 -0.026 0.000 0.296 149 G HA3 0.434 4.379 3.960 -0.026 0.000 0.296 149 G C -1.200 173.715 174.900 0.025 0.000 1.448 149 G CA -0.501 44.609 45.100 0.018 0.000 0.911 149 G HN 0.039 nan 8.290 nan 0.000 0.528 150 C N 0.841 120.143 119.300 0.003 0.000 2.498 150 C HA 0.730 5.174 4.460 -0.026 0.000 0.316 150 C C -0.084 174.910 174.990 0.006 0.000 1.209 150 C CA -0.575 58.445 59.018 0.004 0.000 1.518 150 C CB 0.446 28.149 27.740 -0.062 0.000 2.147 150 C HN 0.619 nan 8.230 nan 0.000 0.483 151 I N 3.113 123.719 120.570 0.060 0.000 2.410 151 I HA 0.369 4.523 4.170 -0.026 0.000 0.286 151 I C 0.163 176.345 176.117 0.108 0.000 1.009 151 I CA 0.207 61.548 61.300 0.068 0.000 1.111 151 I CB 1.574 39.617 38.000 0.071 0.000 1.262 151 I HN 0.747 nan 8.210 nan 0.000 0.443 152 S N 6.089 121.803 115.700 0.024 0.000 2.438 152 S HA 0.541 4.995 4.470 -0.026 0.000 0.316 152 S C -0.429 174.175 174.600 0.006 0.000 1.084 152 S CA -0.907 57.289 58.200 -0.006 0.000 1.107 152 S CB 1.414 64.567 63.200 -0.078 0.000 0.981 152 S HN 0.473 nan 8.310 nan 0.000 0.466 153 Q N 2.174 121.995 119.800 0.035 0.000 2.166 153 Q HA 0.385 4.710 4.340 -0.026 0.000 0.226 153 Q C 1.549 177.538 176.000 -0.018 0.000 0.989 153 Q CA -0.849 54.970 55.803 0.026 0.000 0.966 153 Q CB 0.967 29.759 28.738 0.090 0.000 1.173 153 Q HN 0.536 nan 8.270 nan 0.000 0.509 154 V N 0.784 120.688 119.914 -0.017 0.000 2.282 154 V HA -0.237 3.867 4.120 -0.026 0.000 0.249 154 V C 1.382 177.454 176.094 -0.036 0.000 1.057 154 V CA 2.534 64.817 62.300 -0.028 0.000 1.032 154 V CB -0.425 31.387 31.823 -0.017 0.000 0.645 154 V HN 0.842 nan 8.190 nan 0.000 0.447 155 S N -1.095 114.584 115.700 -0.035 0.000 2.668 155 S HA 0.564 5.018 4.470 -0.026 0.000 0.244 155 S C -0.121 174.418 174.600 -0.102 0.000 1.140 155 S CA 0.118 58.283 58.200 -0.058 0.000 1.134 155 S CB 0.545 63.727 63.200 -0.031 0.000 0.954 155 S HN 0.736 nan 8.310 nan 0.000 0.490 156 S N 0.685 116.305 115.700 -0.133 0.000 2.627 156 S HA 0.733 5.187 4.470 -0.026 0.000 0.268 156 S C -1.211 173.230 174.600 -0.264 0.000 1.130 156 S CA -1.126 56.935 58.200 -0.231 0.000 0.819 156 S CB 0.536 63.644 63.200 -0.153 0.000 1.100 156 S HN 1.021 nan 8.310 nan 0.000 0.465 157 I N -1.425 118.897 120.570 -0.412 0.000 2.802 157 I HA 0.713 4.867 4.170 -0.026 0.000 0.298 157 I C -1.343 174.484 176.117 -0.482 0.000 1.176 157 I CA -0.842 60.288 61.300 -0.284 0.000 1.025 157 I CB 2.298 40.232 38.000 -0.109 0.000 1.243 157 I HN 0.773 nan 8.210 nan 0.000 0.424 158 H N 3.583 122.678 119.070 0.042 0.000 2.690 158 H HA 0.825 5.365 4.556 -0.027 0.000 0.368 158 H C -0.988 174.378 175.328 0.064 0.000 1.150 158 H CA -0.942 55.142 56.048 0.060 0.000 1.174 158 H CB 2.382 32.158 29.762 0.024 0.000 1.684 158 H HN 0.926 nan 8.280 nan 0.000 0.538 159 A N 3.138 126.071 122.820 0.188 0.000 2.414 159 A HA 0.573 4.877 4.320 -0.026 0.000 0.306 159 A C -0.932 176.739 177.584 0.145 0.000 1.054 159 A CA -0.654 51.468 52.037 0.142 0.000 0.724 159 A CB 1.248 20.329 19.000 0.136 0.000 1.267 159 A HN 0.440 nan 8.150 nan 0.000 0.418 160 I N 1.702 122.334 120.570 0.104 0.000 2.441 160 I HA 0.650 4.804 4.170 -0.026 0.000 0.295 160 I C 0.717 176.854 176.117 0.033 0.000 0.994 160 I CA -0.193 61.160 61.300 0.088 0.000 1.144 160 I CB 1.189 39.234 38.000 0.075 0.000 1.314 160 I HN 0.787 nan 8.210 nan 0.000 0.445 161 G N 3.326 112.110 108.800 -0.027 0.000 2.630 161 G HA2 0.770 4.714 3.960 -0.026 0.000 0.296 161 G HA3 0.770 4.714 3.960 -0.026 0.000 0.296 161 G C -1.092 173.742 174.900 -0.109 0.000 1.285 161 G CA -0.418 44.654 45.100 -0.046 0.000 0.958 161 G HN 0.681 nan 8.290 nan 0.000 0.479 162 S N -1.712 113.945 115.700 -0.071 0.000 2.651 162 S HA 0.662 5.116 4.470 -0.026 0.000 0.279 162 S C -0.047 174.529 174.600 -0.040 0.000 1.148 162 S CA -0.499 57.650 58.200 -0.084 0.000 0.837 162 S CB 1.649 64.823 63.200 -0.044 0.000 1.138 162 S HN 1.382 nan 8.310 nan 0.000 0.478 163 I N -2.619 117.932 120.570 -0.033 0.000 3.820 163 I HA 0.449 4.603 4.170 -0.026 0.000 0.323 163 I C 0.773 176.898 176.117 0.015 0.000 1.482 163 I CA -0.661 60.650 61.300 0.018 0.000 1.048 163 I CB 0.159 38.197 38.000 0.064 0.000 1.436 163 I HN 0.479 nan 8.210 nan 0.000 0.575 164 K N 1.322 121.722 120.400 0.001 0.000 2.062 164 K HA 0.072 4.376 4.320 -0.026 0.000 0.205 164 K C 0.624 177.226 176.600 0.003 0.000 1.051 164 K CA 0.788 57.077 56.287 0.003 0.000 0.941 164 K CB 0.127 32.627 32.500 0.001 0.000 0.719 164 K HN 0.380 nan 8.250 nan 0.000 0.440 165 E N 1.961 122.167 120.200 0.011 0.000 2.428 165 E HA -0.032 4.302 4.350 -0.026 0.000 0.257 165 E C -0.285 176.313 176.600 -0.004 0.000 1.197 165 E CA 0.224 56.631 56.400 0.013 0.000 0.974 165 E CB 0.126 29.848 29.700 0.037 0.000 0.976 165 E HN 0.117 nan 8.360 nan 0.000 0.463 166 D N -0.023 120.358 120.400 -0.032 0.000 2.443 166 D HA -0.048 4.576 4.640 -0.026 0.000 0.239 166 D C 0.212 176.489 176.300 -0.038 0.000 1.136 166 D CA 0.497 54.393 54.000 -0.174 0.000 0.879 166 D CB 0.181 40.808 40.800 -0.287 0.000 1.195 166 D HN 0.476 nan 8.370 nan 0.000 0.443 167 Y N -2.136 118.175 120.300 0.019 0.000 4.798 167 Y HA -0.288 4.247 4.550 -0.025 0.000 0.237 167 Y C 0.382 176.296 175.900 0.023 0.000 1.017 167 Y CA 0.011 58.122 58.100 0.019 0.000 2.010 167 Y CB -1.632 36.839 38.460 0.017 0.000 1.582 167 Y HN 0.317 nan 8.280 nan 0.000 0.621 168 L N -0.392 120.902 121.223 0.118 0.000 2.332 168 L HA 0.836 5.160 4.340 -0.026 0.000 0.269 168 L C 1.027 177.940 176.870 0.072 0.000 1.016 168 L CA -0.083 54.814 54.840 0.094 0.000 0.809 168 L CB 1.623 43.726 42.059 0.073 0.000 1.280 168 L HN 0.281 nan 8.230 nan 0.000 0.447 169 G N 0.458 109.304 108.800 0.078 0.000 2.428 169 G HA2 0.042 3.987 3.960 -0.026 0.000 0.202 169 G HA3 0.042 3.987 3.960 -0.026 0.000 0.202 169 G C -0.346 174.584 174.900 0.049 0.000 1.247 169 G CA -0.429 44.714 45.100 0.071 0.000 1.020 169 G HN 1.010 nan 8.290 nan 0.000 0.529 170 A N -0.362 122.474 122.820 0.026 0.000 2.600 170 A HA 0.490 4.795 4.320 -0.026 0.000 0.244 170 A C 1.284 178.878 177.584 0.017 0.000 1.016 170 A CA 1.693 53.733 52.037 0.005 0.000 0.778 170 A CB -1.009 17.992 19.000 0.002 0.000 0.920 170 A HN 2.255 nan 8.150 nan 0.000 0.513 171 I N 0.000 120.574 120.570 0.007 0.000 2.984 171 I HA 0.000 4.154 4.170 -0.026 0.000 0.288 171 I CA 0.000 61.308 61.300 0.014 0.000 1.566 171 I CB 0.000 38.011 38.000 0.019 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494