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 2rl7_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGXX XXXSEKELAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.605 176.600 0.009 0.000 1.382 3 E CA 0.000 56.401 56.400 0.002 0.000 0.976 3 E CB 0.000 29.706 29.700 0.011 0.000 0.812 4 K N 2.558 122.977 120.400 0.031 0.000 2.402 4 K HA 0.179 4.499 4.320 0.000 0.000 0.285 4 K C 0.364 177.028 176.600 0.107 0.000 1.054 4 K CA 0.559 56.900 56.287 0.090 0.000 1.001 4 K CB 1.162 33.746 32.500 0.141 0.000 0.946 4 K HN 0.428 nan 8.250 nan 0.000 0.473 5 T N -1.546 113.053 114.554 0.075 0.000 2.768 5 T HA 0.296 4.646 4.350 0.000 0.000 0.268 5 T C 0.458 175.250 174.700 0.154 0.000 0.969 5 T CA -0.785 61.282 62.100 -0.055 0.000 1.008 5 T CB 0.512 69.298 68.868 -0.137 0.000 1.371 5 T HN 0.482 nan 8.240 nan 0.000 0.587 6 c N 1.875 120.494 118.600 0.033 0.000 2.642 6 c HA 0.392 4.962 4.570 0.000 0.000 0.420 6 c C 0.026 174.183 174.090 0.112 0.000 1.349 6 c CA 0.019 56.448 56.329 0.167 0.000 1.821 6 c CB -1.162 41.418 42.510 0.117 0.000 2.637 6 c HN 0.697 nan 8.230 nan 0.000 0.605 7 D N 2.689 123.152 120.400 0.105 0.000 2.381 7 D HA 0.423 5.063 4.640 0.000 0.000 0.235 7 D C -0.454 175.878 176.300 0.053 0.000 1.068 7 D CA -0.302 53.726 54.000 0.047 0.000 0.832 7 D CB 1.242 42.038 40.800 -0.006 0.000 1.101 7 D HN 0.185 nan 8.370 nan 0.000 0.515 8 L N 2.125 123.376 121.223 0.047 0.000 2.410 8 L HA 0.127 4.467 4.340 0.000 0.000 0.273 8 L C 0.401 177.290 176.870 0.031 0.000 1.152 8 L CA -0.217 54.647 54.840 0.039 0.000 0.855 8 L CB 0.585 42.657 42.059 0.021 0.000 1.129 8 L HN 0.143 nan 8.230 nan 0.000 0.463 9 V N 3.221 123.159 119.914 0.039 0.000 2.655 9 V HA 0.629 4.749 4.120 0.000 0.000 0.300 9 V C 0.853 176.968 176.094 0.035 0.000 1.044 9 V CA 0.667 62.991 62.300 0.040 0.000 1.095 9 V CB 0.410 32.269 31.823 0.060 0.000 0.952 9 V HN 1.010 nan 8.190 nan 0.000 0.485 17 E N 2.210 122.413 120.200 0.005 0.000 2.354 17 E HA 0.329 4.679 4.350 0.000 0.000 0.203 17 E C 1.699 178.301 176.600 0.004 0.000 0.841 17 E CA -0.212 56.192 56.400 0.007 0.000 1.046 17 E CB -0.086 29.620 29.700 0.010 0.000 1.040 17 E HN 0.362 nan 8.360 nan 0.000 0.504 18 K N 1.307 121.709 120.400 0.003 0.000 2.148 18 K HA -0.304 4.016 4.320 0.000 0.000 0.213 18 K C 1.802 178.394 176.600 -0.013 0.000 1.050 18 K CA 1.810 58.096 56.287 -0.001 0.000 0.932 18 K CB -0.059 32.445 32.500 0.006 0.000 0.717 18 K HN 0.220 nan 8.250 nan 0.000 0.462 19 E N -0.301 119.885 120.200 -0.025 0.000 2.112 19 E HA -0.046 4.304 4.350 0.000 0.000 0.190 19 E C 2.224 178.815 176.600 -0.016 0.000 0.979 19 E CA 0.412 56.781 56.400 -0.052 0.000 0.814 19 E CB 0.050 29.700 29.700 -0.084 0.000 0.762 19 E HN 0.226 nan 8.360 nan 0.000 0.460 20 L N 0.351 121.576 121.223 0.003 0.000 2.131 20 L HA -0.171 4.169 4.340 0.000 0.000 0.210 20 L C 2.513 179.402 176.870 0.031 0.000 1.092 20 L CA 0.966 55.822 54.840 0.027 0.000 0.759 20 L CB -0.357 41.719 42.059 0.027 0.000 0.903 20 L HN 0.187 nan 8.230 nan 0.000 0.435 21 A N -0.358 122.470 122.820 0.013 0.000 1.933 21 A HA -0.179 4.141 4.320 0.000 0.000 0.218 21 A C 2.132 179.722 177.584 0.009 0.000 1.175 21 A CA 1.396 53.438 52.037 0.008 0.000 0.628 21 A CB -0.443 18.558 19.000 0.001 0.000 0.814 21 A HN 0.264 nan 8.150 nan 0.000 0.444 22 L N -1.192 120.037 121.223 0.009 0.000 2.056 22 L HA -0.058 4.282 4.340 0.000 0.000 0.207 22 L C 2.297 179.194 176.870 0.045 0.000 1.078 22 L CA 1.183 56.032 54.840 0.014 0.000 0.749 22 L CB -0.761 41.298 42.059 -0.000 0.000 0.901 22 L HN 0.278 nan 8.230 nan 0.000 0.433 23 L N -0.627 120.641 121.223 0.075 0.000 2.083 23 L HA -0.192 4.149 4.340 0.000 0.000 0.209 23 L C 2.497 179.456 176.870 0.147 0.000 1.083 23 L CA 1.506 56.444 54.840 0.163 0.000 0.752 23 L CB -0.778 41.390 42.059 0.182 0.000 0.899 23 L HN 0.196 nan 8.230 nan 0.000 0.433 24 K N -0.073 120.369 120.400 0.070 0.000 2.097 24 K HA -0.190 4.130 4.320 0.000 0.000 0.206 24 K C 2.295 178.849 176.600 -0.078 0.000 1.049 24 K CA 1.371 57.657 56.287 -0.001 0.000 0.933 24 K CB -0.229 32.274 32.500 0.004 0.000 0.717 24 K HN 0.145 nan 8.250 nan 0.000 0.442 25 R N -0.464 120.011 120.500 -0.042 0.000 2.148 25 R HA -0.039 4.301 4.340 0.000 0.000 0.227 25 R C 0.885 177.134 176.300 -0.086 0.000 1.103 25 R CA 0.927 56.994 56.100 -0.055 0.000 0.983 25 R CB -0.024 30.263 30.300 -0.021 0.000 0.874 25 R HN 0.128 nan 8.270 nan 0.000 0.451 26 L N 1.013 122.186 121.223 -0.083 0.000 2.592 26 L HA 0.041 4.382 4.340 0.000 0.000 0.227 26 L C 1.988 178.589 176.870 -0.449 0.000 1.127 26 L CA 1.146 55.932 54.840 -0.091 0.000 0.884 26 L CB -0.174 41.955 42.059 0.117 0.000 1.065 26 L HN 0.299 nan 8.230 nan 0.000 0.457 27 T N -2.083 112.011 114.554 -0.767 0.000 2.653 27 T HA -0.165 4.186 4.350 0.000 0.000 0.268 27 T C -0.225 173.988 174.700 -0.810 0.000 1.035 27 T CA 1.128 62.386 62.100 -1.404 0.000 1.154 27 T CB -1.685 66.746 68.868 -0.729 0.000 0.862 27 T HN 0.168 nan 8.240 nan 0.000 0.441 28 P HA 0.046 nan 4.420 nan 0.000 0.222 28 P C 1.221 178.457 177.300 -0.107 0.000 1.142 28 P CA 0.838 63.824 63.100 -0.191 0.000 0.788 28 P CB -0.308 31.323 31.700 -0.115 0.000 0.767 29 L N -3.784 117.388 121.223 -0.086 0.000 2.554 29 L HA 0.097 4.437 4.340 0.000 0.000 0.225 29 L C 1.749 178.739 176.870 0.199 0.000 1.104 29 L CA -0.018 54.882 54.840 0.100 0.000 0.866 29 L CB -0.626 41.543 42.059 0.183 0.000 1.047 29 L HN -0.107 nan 8.230 nan 0.000 0.468 30 F N 1.143 121.067 119.950 -0.044 0.000 2.154 30 F HA -0.227 4.300 4.527 0.000 0.000 0.301 30 F C 2.569 178.292 175.800 -0.130 0.000 1.087 30 F CA 1.086 59.027 58.000 -0.098 0.000 1.274 30 F CB -0.728 38.217 39.000 -0.091 0.000 1.009 30 F HN 0.216 nan 8.300 nan 0.000 0.485 31 Q N 0.441 120.291 119.800 0.084 0.000 2.432 31 Q HA 0.001 4.341 4.340 0.000 0.000 0.205 31 Q C 0.573 176.509 176.000 -0.106 0.000 0.945 31 Q CA 0.394 56.182 55.803 -0.025 0.000 0.924 31 Q CB -0.087 28.635 28.738 -0.027 0.000 1.016 31 Q HN 0.368 nan 8.270 nan 0.000 0.503 32 K N 0.594 120.917 120.400 -0.129 0.000 2.168 32 K HA 0.290 4.610 4.320 0.000 0.000 0.258 32 K C -0.057 176.255 176.600 -0.481 0.000 1.010 32 K CA -0.059 56.030 56.287 -0.331 0.000 0.929 32 K CB 0.934 33.196 32.500 -0.396 0.000 0.998 32 K HN -0.169 nan 8.250 nan 0.000 0.479 33 S N 1.442 116.747 115.700 -0.658 0.000 2.513 33 S HA 0.651 5.121 4.470 0.000 0.000 0.299 33 S C -1.524 172.579 174.600 -0.827 0.000 1.087 33 S CA -0.787 57.086 58.200 -0.544 0.000 1.012 33 S CB 0.388 63.411 63.200 -0.295 0.000 1.044 33 S HN 0.376 nan 8.310 nan 0.000 0.485 34 F N 2.363 122.146 119.950 -0.279 0.000 2.529 34 F HA 0.619 5.147 4.527 0.000 0.000 0.320 34 F C 0.309 175.939 175.800 -0.285 0.000 1.118 34 F CA -0.618 57.177 58.000 -0.340 0.000 0.915 34 F CB 1.821 40.426 39.000 -0.660 0.000 1.161 34 F HN 0.457 nan 8.300 nan 0.000 0.445 35 E N 1.535 121.822 120.200 0.145 0.000 2.383 35 E HA 0.596 4.946 4.350 0.000 0.000 0.275 35 E C -1.772 175.133 176.600 0.509 0.000 0.918 35 E CA -0.471 56.106 56.400 0.296 0.000 0.764 35 E CB 2.492 32.293 29.700 0.168 0.000 1.252 35 E HN 0.550 nan 8.360 nan 0.000 0.449 36 S N 1.568 117.595 115.700 0.544 0.000 2.592 36 S HA 0.450 4.920 4.470 0.000 0.000 0.275 36 S C -1.468 173.366 174.600 0.389 0.000 1.169 36 S CA -0.434 58.041 58.200 0.459 0.000 0.958 36 S CB 1.327 64.806 63.200 0.465 0.000 1.095 36 S HN 0.377 nan 8.310 nan 0.000 0.471 37 T N 4.068 118.781 114.554 0.265 0.000 2.829 37 T HA 0.680 5.030 4.350 0.000 0.000 0.282 37 T C -0.022 174.800 174.700 0.203 0.000 0.990 37 T CA -0.464 61.762 62.100 0.211 0.000 1.028 37 T CB 1.138 70.092 68.868 0.144 0.000 0.951 37 T HN 0.957 nan 8.240 nan 0.000 0.460 38 V N -0.109 119.934 119.914 0.216 0.000 3.074 38 V HA 1.062 5.182 4.120 0.000 0.000 0.314 38 V C 0.359 176.562 176.094 0.182 0.000 1.117 38 V CA -0.278 62.138 62.300 0.193 0.000 1.014 38 V CB 0.938 32.902 31.823 0.235 0.000 1.057 38 V HN 1.314 nan 8.190 nan 0.000 0.438 39 G N 1.647 110.533 108.800 0.143 0.000 2.828 39 G HA2 0.133 4.093 3.960 0.000 0.000 0.463 39 G HA3 0.133 4.093 3.960 0.000 0.000 0.463 39 G C -0.760 174.201 174.900 0.100 0.000 1.394 39 G CA 0.151 45.334 45.100 0.138 0.000 0.862 39 G HN 1.980 nan 8.290 nan 0.000 0.540 40 Q N -1.411 118.439 119.800 0.084 0.000 2.345 40 Q HA 0.724 5.064 4.340 0.000 0.000 0.275 40 Q C -0.127 175.898 176.000 0.042 0.000 1.063 40 Q CA -0.454 55.382 55.803 0.055 0.000 0.819 40 Q CB 1.559 30.323 28.738 0.045 0.000 1.356 40 Q HN 0.991 nan 8.270 nan 0.000 0.418 41 S N 3.375 119.090 115.700 0.025 0.000 2.817 41 S HA -0.063 4.407 4.470 0.000 0.000 0.333 41 S C -1.287 173.322 174.600 0.015 0.000 1.227 41 S CA -0.037 58.170 58.200 0.011 0.000 1.027 41 S CB 0.119 63.323 63.200 0.007 0.000 0.732 41 S HN 0.677 nan 8.310 nan 0.000 0.499 42 P HA -0.020 nan 4.420 nan 0.000 0.217 42 P C 0.143 177.423 177.300 -0.032 0.000 1.154 42 P CA 0.689 63.782 63.100 -0.011 0.000 0.841 42 P CB -0.290 31.404 31.700 -0.010 0.000 0.790 43 D N 1.272 121.673 120.400 0.001 0.000 2.606 43 D HA 0.019 4.660 4.640 0.000 0.000 0.234 43 D C 0.065 176.396 176.300 0.052 0.000 1.140 43 D CA 0.432 54.438 54.000 0.010 0.000 1.182 43 D CB -0.997 39.903 40.800 0.167 0.000 1.130 43 D HN 0.192 nan 8.370 nan 0.000 0.485 44 M N 1.576 121.119 119.600 -0.095 0.000 2.336 44 M HA 0.408 4.888 4.480 0.000 0.000 0.342 44 M C -1.082 175.140 176.300 -0.130 0.000 1.128 44 M CA -0.805 54.501 55.300 0.011 0.000 1.016 44 M CB 1.554 34.155 32.600 0.002 0.000 1.665 44 M HN 0.096 nan 8.290 nan 0.000 0.445 45 Y N -0.249 120.045 120.300 -0.011 0.000 2.570 45 Y HA 0.569 5.119 4.550 0.000 0.000 0.345 45 Y C -0.075 175.762 175.900 -0.105 0.000 1.014 45 Y CA -0.965 57.084 58.100 -0.086 0.000 1.063 45 Y CB 2.188 40.556 38.460 -0.154 0.000 1.272 45 Y HN 0.559 nan 8.280 nan 0.000 0.477 46 S N 1.024 116.721 115.700 -0.005 0.000 2.594 46 S HA 0.623 5.093 4.470 0.000 0.000 0.296 46 S C -1.932 172.639 174.600 -0.048 0.000 1.124 46 S CA -0.493 57.722 58.200 0.024 0.000 1.011 46 S CB 0.264 63.505 63.200 0.069 0.000 1.016 46 S HN 0.486 nan 8.310 nan 0.000 0.485 47 Y N 2.730 123.205 120.300 0.291 0.000 2.330 47 Y HA 0.588 5.138 4.550 0.000 0.000 0.336 47 Y C 0.017 176.073 175.900 0.261 0.000 1.036 47 Y CA -0.770 57.510 58.100 0.301 0.000 1.125 47 Y CB 1.699 40.423 38.460 0.440 0.000 1.194 47 Y HN 0.375 nan 8.280 nan 0.000 0.469 48 V N 5.130 125.227 119.914 0.305 0.000 2.444 48 V HA 0.333 4.453 4.120 0.000 0.000 0.294 48 V C -1.021 175.168 176.094 0.157 0.000 1.022 48 V CA -0.910 61.495 62.300 0.174 0.000 0.850 48 V CB 1.304 33.184 31.823 0.097 0.000 0.992 48 V HN 0.557 nan 8.190 nan 0.000 0.426 49 F N 5.828 125.689 119.950 -0.148 0.000 2.520 49 F HA 0.820 5.347 4.527 0.000 0.000 0.322 49 F C -0.243 175.533 175.800 -0.041 0.000 1.103 49 F CA -0.793 57.100 58.000 -0.177 0.000 0.926 49 F CB 1.538 40.236 39.000 -0.503 0.000 1.154 49 F HN 0.396 nan 8.300 nan 0.000 0.453 50 R N 4.085 124.139 120.500 -0.743 0.000 2.725 50 R HA 0.600 4.940 4.340 0.000 0.000 0.277 50 R C -1.796 174.065 176.300 -0.732 0.000 0.987 50 R CA -1.247 54.422 56.100 -0.719 0.000 0.901 50 R CB 2.438 32.512 30.300 -0.377 0.000 1.207 50 R HN 0.471 nan 8.270 nan 0.000 0.463 51 V N 1.898 121.513 119.914 -0.498 0.000 2.353 51 V HA 0.062 4.183 4.120 0.000 0.000 0.264 51 V C 0.536 176.399 176.094 -0.385 0.000 1.049 51 V CA -0.475 61.717 62.300 -0.180 0.000 0.896 51 V CB 0.720 32.604 31.823 0.101 0.000 1.025 51 V HN 1.043 nan 8.190 nan 0.000 0.475 52 c N 4.656 122.990 118.600 -0.443 0.000 4.397 52 c HA -0.128 4.442 4.570 0.000 0.000 0.291 52 c C 0.828 174.145 174.090 -1.288 0.000 1.408 52 c CA 0.457 56.262 56.329 -0.873 0.000 1.971 52 c CB -2.538 39.289 42.510 -1.138 0.000 1.258 52 c HN 0.894 nan 8.230 nan 0.000 0.795 53 R N -0.163 119.547 120.500 -1.316 0.000 2.739 53 R HA 0.553 4.893 4.340 0.000 0.000 0.271 53 R C -0.383 175.390 176.300 -0.878 0.000 1.010 53 R CA -0.834 54.615 56.100 -1.084 0.000 0.897 53 R CB 0.671 30.654 30.300 -0.529 0.000 1.236 53 R HN 0.322 nan 8.270 nan 0.000 0.466 54 E N 0.760 120.744 120.200 -0.360 0.000 2.415 54 E HA 0.179 4.529 4.350 0.000 0.000 0.263 54 E C 0.035 176.599 176.600 -0.060 0.000 0.995 54 E CA 0.510 56.926 56.400 0.027 0.000 0.915 54 E CB 0.895 30.651 29.700 0.094 0.000 0.951 54 E HN 0.636 nan 8.360 nan 0.000 0.449 55 A N 3.854 126.672 122.820 -0.003 0.000 2.259 55 A HA 0.383 4.703 4.320 0.000 0.000 0.213 55 A C 0.959 178.560 177.584 0.029 0.000 1.209 55 A CA 0.434 52.463 52.037 -0.013 0.000 0.910 55 A CB 0.144 19.149 19.000 0.009 0.000 0.946 55 A HN 0.606 nan 8.150 nan 0.000 0.497 56 G N -1.234 107.597 108.800 0.053 0.000 2.522 56 G HA2 0.467 4.427 3.960 0.000 0.000 0.304 56 G HA3 0.467 4.427 3.960 0.000 0.000 0.304 56 G C 0.002 174.959 174.900 0.096 0.000 1.210 56 G CA -0.296 44.851 45.100 0.078 0.000 0.960 56 G HN 0.250 nan 8.290 nan 0.000 0.497 57 Q N -1.077 118.828 119.800 0.175 0.000 2.172 57 Q HA 0.150 4.490 4.340 0.000 0.000 0.217 57 Q C -0.199 175.830 176.000 0.048 0.000 0.832 57 Q CA 0.038 55.905 55.803 0.107 0.000 1.010 57 Q CB 0.628 29.406 28.738 0.067 0.000 1.133 57 Q HN 0.649 nan 8.270 nan 0.000 0.489 58 H N -0.522 118.544 119.070 -0.006 0.000 2.567 58 H HA 0.081 4.637 4.556 0.000 0.000 0.267 58 H C 0.176 175.496 175.328 -0.014 0.000 1.148 58 H CA 0.007 56.049 56.048 -0.010 0.000 1.031 58 H CB 0.595 30.351 29.762 -0.010 0.000 1.691 58 H HN 0.195 nan 8.280 nan 0.000 0.588 59 S N -0.006 115.739 115.700 0.074 0.000 3.427 59 S HA -0.248 4.222 4.470 0.000 0.000 0.373 59 S C 0.872 175.487 174.600 0.025 0.000 0.973 59 S CA 0.667 58.890 58.200 0.038 0.000 1.218 59 S CB -2.282 60.924 63.200 0.010 0.000 0.912 59 S HN 0.539 nan 8.310 nan 0.000 0.483 60 S N -0.479 115.239 115.700 0.030 0.000 2.582 60 S HA 0.561 5.032 4.470 0.000 0.000 0.234 60 S C 1.533 176.082 174.600 -0.086 0.000 0.961 60 S CA 0.155 58.343 58.200 -0.019 0.000 0.953 60 S CB 0.120 63.314 63.200 -0.009 0.000 0.800 60 S HN 2.313 nan 8.310 nan 0.000 0.471 61 G N 1.197 109.944 108.800 -0.088 0.000 2.198 61 G HA2 -0.153 3.807 3.960 0.000 0.000 0.260 61 G HA3 -0.153 3.807 3.960 0.000 0.000 0.260 61 G C 0.235 174.986 174.900 -0.247 0.000 1.025 61 G CA -0.107 44.834 45.100 -0.264 0.000 0.769 61 G HN 1.192 nan 8.290 nan 0.000 0.507 62 A N -0.365 122.441 122.820 -0.023 0.000 2.440 62 A HA 0.687 5.007 4.320 0.000 0.000 0.251 62 A C 1.567 179.225 177.584 0.124 0.000 1.089 62 A CA 1.089 53.128 52.037 0.004 0.000 0.779 62 A CB 0.832 19.840 19.000 0.013 0.000 1.022 62 A HN 1.408 nan 8.150 nan 0.000 0.492 63 G N 0.893 109.698 108.800 0.008 0.000 2.662 63 G HA2 0.393 4.353 3.960 0.000 0.000 0.212 63 G HA3 0.393 4.353 3.960 0.000 0.000 0.212 63 G C 0.160 175.205 174.900 0.243 0.000 1.141 63 G CA 0.415 45.438 45.100 -0.129 0.000 0.797 63 G HN 0.725 nan 8.290 nan 0.000 0.531 64 L N 0.904 122.268 121.223 0.236 0.000 2.526 64 L HA 0.579 4.919 4.340 0.000 0.000 0.263 64 L C -1.150 175.794 176.870 0.122 0.000 0.943 64 L CA -1.068 53.915 54.840 0.238 0.000 0.859 64 L CB 2.334 44.531 42.059 0.230 0.000 1.313 64 L HN 0.005 nan 8.230 nan 0.000 0.406 65 V N 1.370 121.365 119.914 0.134 0.000 2.914 65 V HA 0.619 4.739 4.120 0.000 0.000 0.314 65 V C -1.024 175.168 176.094 0.163 0.000 1.084 65 V CA -0.631 61.730 62.300 0.101 0.000 0.963 65 V CB 1.811 33.670 31.823 0.060 0.000 1.025 65 V HN 0.913 nan 8.190 nan 0.000 0.432 66 Q N 2.417 122.272 119.800 0.092 0.000 2.348 66 Q HA 0.635 4.975 4.340 0.000 0.000 0.265 66 Q C -1.457 174.545 176.000 0.003 0.000 0.998 66 Q CA -0.646 55.154 55.803 -0.006 0.000 0.831 66 Q CB 1.668 30.450 28.738 0.073 0.000 1.251 66 Q HN 0.878 nan 8.270 nan 0.000 0.456 67 I N 3.948 124.504 120.570 -0.023 0.000 2.328 67 I HA 0.187 4.357 4.170 0.000 0.000 0.287 67 I C -0.118 175.997 176.117 -0.003 0.000 1.012 67 I CA -0.525 60.778 61.300 0.006 0.000 1.195 67 I CB 1.641 39.646 38.000 0.009 0.000 1.350 67 I HN 0.570 nan 8.210 nan 0.000 0.464 68 Q N 6.360 126.143 119.800 -0.028 0.000 2.323 68 Q HA 0.095 4.435 4.340 0.000 0.000 0.257 68 Q C -0.081 175.746 176.000 -0.289 0.000 1.022 68 Q CA -0.640 54.988 55.803 -0.292 0.000 0.919 68 Q CB 0.810 29.417 28.738 -0.218 0.000 1.220 68 Q HN 0.336 nan 8.270 nan 0.000 0.427 69 K N 2.671 122.860 120.400 -0.350 0.000 2.243 69 K HA 0.123 4.443 4.320 0.000 0.000 0.232 69 K C -0.505 175.972 176.600 -0.205 0.000 1.237 69 K CA 0.252 56.418 56.287 -0.202 0.000 1.161 69 K CB -0.297 32.120 32.500 -0.137 0.000 1.505 69 K HN 0.546 nan 8.250 nan 0.000 0.271 70 S N 1.434 117.035 115.700 -0.164 0.000 2.617 70 S HA 0.044 4.515 4.470 0.000 0.000 0.278 70 S C 0.119 174.681 174.600 -0.063 0.000 1.082 70 S CA -0.060 58.078 58.200 -0.104 0.000 1.228 70 S CB 0.110 63.246 63.200 -0.106 0.000 1.130 70 S HN 0.762 nan 8.310 nan 0.000 0.621 71 N N -0.055 118.607 118.700 -0.063 0.000 2.008 71 N HA 0.256 4.997 4.740 0.000 0.000 0.228 71 N C 0.902 176.401 175.510 -0.019 0.000 1.375 71 N CA 0.572 53.604 53.050 -0.030 0.000 0.856 71 N CB -0.176 38.299 38.487 -0.020 0.000 1.096 71 N HN 0.230 nan 8.380 nan 0.000 0.489 72 G N 0.759 109.539 108.800 -0.034 0.000 2.153 72 G HA2 -0.378 3.582 3.960 0.000 0.000 0.252 72 G HA3 -0.378 3.582 3.960 0.000 0.000 0.252 72 G C -0.190 174.715 174.900 0.008 0.000 0.994 72 G CA 0.501 45.594 45.100 -0.011 0.000 0.698 72 G HN 0.631 nan 8.290 nan 0.000 0.521 73 K N 0.844 121.238 120.400 -0.009 0.000 2.368 73 K HA 0.321 4.641 4.320 0.000 0.000 0.282 73 K C 0.145 176.729 176.600 -0.027 0.000 1.035 73 K CA -0.093 56.187 56.287 -0.012 0.000 0.973 73 K CB 0.272 32.768 32.500 -0.006 0.000 0.957 73 K HN 0.384 nan 8.250 nan 0.000 0.474 74 E N 2.394 122.538 120.200 -0.093 0.000 2.197 74 E HA 0.154 4.504 4.350 0.000 0.000 0.281 74 E C -0.975 175.555 176.600 -0.116 0.000 0.995 74 E CA -0.471 55.860 56.400 -0.114 0.000 0.808 74 E CB 1.876 31.448 29.700 -0.214 0.000 1.093 74 E HN 0.483 nan 8.360 nan 0.000 0.394 75 T N 1.965 116.490 114.554 -0.048 0.000 2.792 75 T HA 0.233 4.583 4.350 0.000 0.000 0.280 75 T C -0.223 174.441 174.700 -0.060 0.000 0.990 75 T CA -0.610 61.464 62.100 -0.044 0.000 0.960 75 T CB 1.201 70.078 68.868 0.015 0.000 0.939 75 T HN 0.113 nan 8.240 nan 0.000 0.439 76 V N 4.858 124.721 119.914 -0.085 0.000 2.427 76 V HA 0.085 4.205 4.120 0.000 0.000 0.268 76 V C 1.361 177.379 176.094 -0.126 0.000 1.046 76 V CA -0.048 62.204 62.300 -0.081 0.000 0.970 76 V CB 0.886 32.662 31.823 -0.080 0.000 1.001 76 V HN 0.841 nan 8.190 nan 0.000 0.476 77 V N 4.101 123.934 119.914 -0.135 0.000 2.535 77 V HA 0.289 4.409 4.120 0.000 0.000 0.246 77 V C 1.141 177.162 176.094 -0.122 0.000 1.045 77 V CA 1.541 63.677 62.300 -0.273 0.000 1.058 77 V CB -0.260 31.355 31.823 -0.346 0.000 0.689 77 V HN 0.973 nan 8.190 nan 0.000 0.461 78 G N -0.508 108.289 108.800 -0.005 0.000 2.703 78 G HA2 0.597 4.557 3.960 0.000 0.000 0.294 78 G HA3 0.597 4.557 3.960 0.000 0.000 0.294 78 G C -1.394 173.517 174.900 0.019 0.000 1.451 78 G CA -0.899 44.248 45.100 0.078 0.000 0.869 78 G HN 0.077 nan 8.290 nan 0.000 0.516 79 R N 0.214 120.681 120.500 -0.055 0.000 2.589 79 R HA 0.380 4.720 4.340 0.000 0.000 0.293 79 R C 0.601 176.686 176.300 -0.359 0.000 0.963 79 R CA -0.906 55.053 56.100 -0.235 0.000 0.905 79 R CB 1.442 31.593 30.300 -0.248 0.000 1.144 79 R HN 0.616 nan 8.270 nan 0.000 0.459 80 F N 0.768 120.362 119.950 -0.593 0.000 2.802 80 F HA 0.038 4.565 4.527 0.000 0.000 0.300 80 F C 1.274 176.945 175.800 -0.215 0.000 1.168 80 F CA -0.182 57.446 58.000 -0.620 0.000 1.433 80 F CB -0.125 38.445 39.000 -0.716 0.000 1.115 80 F HN 0.404 nan 8.300 nan 0.000 0.582 81 N N 1.161 119.590 118.700 -0.453 0.000 2.383 81 N HA -0.059 4.681 4.740 0.000 0.000 0.192 81 N C -0.386 175.062 175.510 -0.104 0.000 1.141 81 N CA 0.238 53.123 53.050 -0.275 0.000 0.851 81 N CB -0.378 37.890 38.487 -0.365 0.000 0.976 81 N HN 0.599 nan 8.380 nan 0.000 0.465 82 E N 0.306 120.482 120.200 -0.041 0.000 3.666 82 E HA 0.183 4.533 4.350 0.000 0.000 0.230 82 E C -1.019 175.663 176.600 0.137 0.000 1.235 82 E CA -0.274 56.147 56.400 0.035 0.000 1.096 82 E CB 0.806 30.520 29.700 0.022 0.000 1.287 82 E HN 0.082 nan 8.360 nan 0.000 0.406 83 T N 1.260 115.911 114.554 0.162 0.000 2.837 83 T HA 0.332 4.682 4.350 0.000 0.000 0.285 83 T C -0.157 174.614 174.700 0.117 0.000 0.984 83 T CA -0.398 61.846 62.100 0.240 0.000 1.049 83 T CB 1.665 70.716 68.868 0.305 0.000 0.947 83 T HN 0.158 nan 8.240 nan 0.000 0.472 84 Q N 1.806 121.659 119.800 0.088 0.000 2.375 84 Q HA 0.717 5.057 4.340 0.000 0.000 0.271 84 Q C -1.294 174.617 176.000 -0.149 0.000 1.074 84 Q CA -0.771 55.001 55.803 -0.052 0.000 0.808 84 Q CB 3.071 31.859 28.738 0.083 0.000 1.327 84 Q HN 0.618 nan 8.270 nan 0.000 0.441 85 I N 1.572 121.869 120.570 -0.455 0.000 2.692 85 I HA 0.526 4.696 4.170 0.000 0.000 0.293 85 I C -1.927 173.807 176.117 -0.638 0.000 1.200 85 I CA -0.663 60.443 61.300 -0.324 0.000 1.036 85 I CB 1.402 39.337 38.000 -0.110 0.000 1.258 85 I HN 0.553 nan 8.210 nan 0.000 0.421 86 F N 4.777 124.801 119.950 0.122 0.000 2.565 86 F HA 0.505 5.032 4.527 0.000 0.000 0.313 86 F C -0.323 175.522 175.800 0.075 0.000 1.091 86 F CA -0.705 57.363 58.000 0.113 0.000 0.915 86 F CB 1.850 40.954 39.000 0.173 0.000 1.208 86 F HN 0.359 nan 8.300 nan 0.000 0.453 87 Q N 1.482 121.355 119.800 0.123 0.000 2.257 87 Q HA 0.679 5.019 4.340 0.000 0.000 0.255 87 Q C -0.363 175.388 176.000 -0.414 0.000 0.920 87 Q CA -0.285 55.457 55.803 -0.101 0.000 0.927 87 Q CB 1.683 30.370 28.738 -0.085 0.000 1.229 87 Q HN 0.844 nan 8.270 nan 0.000 0.433 88 G N 0.658 108.859 108.800 -0.998 0.000 2.932 88 G HA2 0.359 4.319 3.960 0.000 0.000 0.283 88 G HA3 0.359 4.319 3.960 0.000 0.000 0.283 88 G C 0.375 174.614 174.900 -1.102 0.000 1.336 88 G CA -0.208 43.776 45.100 -1.860 0.000 1.056 88 G HN 0.763 nan 8.290 nan 0.000 0.522 89 S N -1.331 113.853 115.700 -0.860 0.000 2.399 89 S HA -0.110 4.360 4.470 0.000 0.000 0.231 89 S C 1.209 175.643 174.600 -0.277 0.000 1.022 89 S CA 1.788 59.767 58.200 -0.368 0.000 0.983 89 S CB -0.086 63.038 63.200 -0.126 0.000 0.803 89 S HN 0.578 nan 8.310 nan 0.000 0.480 90 N N 0.110 118.606 118.700 -0.340 0.000 2.361 90 N HA 0.219 4.959 4.740 0.000 0.000 0.253 90 N C -0.964 174.608 175.510 0.102 0.000 1.413 90 N CA -0.547 52.477 53.050 -0.043 0.000 0.821 90 N CB 0.663 39.213 38.487 0.104 0.000 1.380 90 N HN 0.696 nan 8.380 nan 0.000 0.493 91 W N -0.206 121.111 121.300 0.029 0.000 3.005 91 W HA 0.545 5.205 4.660 0.000 0.000 0.343 91 W C -1.782 174.763 176.519 0.044 0.000 1.243 91 W CA -0.770 56.594 57.345 0.032 0.000 1.186 91 W CB 0.470 29.946 29.460 0.027 0.000 1.453 91 W HN -0.325 nan 8.180 nan 0.000 0.575 92 I N 2.424 123.258 120.570 0.440 0.000 2.533 92 I HA 0.338 4.508 4.170 0.000 0.000 0.290 92 I C -0.538 175.839 176.117 0.434 0.000 1.056 92 I CA -1.042 60.463 61.300 0.341 0.000 1.057 92 I CB 2.482 40.582 38.000 0.167 0.000 1.240 92 I HN 0.382 nan 8.210 nan 0.000 0.423 93 M N 7.449 127.341 119.600 0.486 0.000 2.101 93 M HA 0.462 4.942 4.480 0.000 0.000 0.340 93 M C -1.880 174.555 176.300 0.225 0.000 1.057 93 M CA -0.777 54.723 55.300 0.333 0.000 0.984 93 M CB 1.392 34.225 32.600 0.388 0.000 1.560 93 M HN 0.461 nan 8.290 nan 0.000 0.435 94 L N 7.277 128.550 121.223 0.084 0.000 2.307 94 L HA 0.683 5.023 4.340 0.000 0.000 0.284 94 L C -1.531 175.281 176.870 -0.096 0.000 1.023 94 L CA -0.213 54.614 54.840 -0.021 0.000 0.810 94 L CB 1.333 43.344 42.059 -0.079 0.000 1.231 94 L HN 0.733 nan 8.230 nan 0.000 0.423 95 I N 5.384 125.918 120.570 -0.060 0.000 2.498 95 I HA 0.353 4.523 4.170 0.000 0.000 0.290 95 I C -1.256 174.894 176.117 0.055 0.000 1.032 95 I CA -0.559 60.743 61.300 0.003 0.000 1.073 95 I CB 1.775 39.874 38.000 0.164 0.000 1.251 95 I HN 0.524 nan 8.210 nan 0.000 0.426 96 Y N 5.197 125.570 120.300 0.122 0.000 2.331 96 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 96 Y C 0.029 175.976 175.900 0.079 0.000 0.960 96 Y CA -1.046 57.118 58.100 0.107 0.000 1.130 96 Y CB 1.966 40.498 38.460 0.121 0.000 1.164 96 Y HN 0.447 nan 8.280 nan 0.000 0.458 97 K N 0.618 121.153 120.400 0.224 0.000 2.393 97 K HA 0.606 4.926 4.320 0.000 0.000 0.241 97 K C 0.469 177.108 176.600 0.065 0.000 1.055 97 K CA -0.577 55.789 56.287 0.133 0.000 0.951 97 K CB 1.231 33.800 32.500 0.115 0.000 1.285 97 K HN 0.832 nan 8.250 nan 0.000 0.500 98 G N 0.263 109.084 108.800 0.035 0.000 2.246 98 G HA2 -0.218 3.742 3.960 0.000 0.000 0.273 98 G HA3 -0.218 3.742 3.960 0.000 0.000 0.273 98 G C 0.331 175.209 174.900 -0.037 0.000 1.055 98 G CA 0.117 45.213 45.100 -0.007 0.000 0.851 98 G HN 0.772 nan 8.290 nan 0.000 0.500 99 G N -0.966 107.808 108.800 -0.045 0.000 2.535 99 G HA2 0.508 4.468 3.960 0.000 0.000 0.282 99 G HA3 0.508 4.468 3.960 0.000 0.000 0.282 99 G C -0.064 174.771 174.900 -0.108 0.000 1.350 99 G CA -0.217 44.830 45.100 -0.088 0.000 1.039 99 G HN 0.249 nan 8.290 nan 0.000 0.509 100 D N 0.316 120.638 120.400 -0.131 0.000 2.399 100 D HA 0.130 4.770 4.640 0.000 0.000 0.241 100 D C 0.535 176.744 176.300 -0.151 0.000 1.133 100 D CA 0.467 54.398 54.000 -0.114 0.000 0.890 100 D CB 0.909 41.651 40.800 -0.097 0.000 1.201 100 D HN 0.302 nan 8.370 nan 0.000 0.432 101 E N 0.550 120.700 120.200 -0.083 0.000 2.392 101 E HA 0.028 4.378 4.350 0.000 0.000 0.264 101 E C -0.438 176.148 176.600 -0.024 0.000 1.024 101 E CA 0.010 56.380 56.400 -0.049 0.000 0.903 101 E CB 0.474 30.181 29.700 0.012 0.000 0.963 101 E HN 0.287 nan 8.360 nan 0.000 0.432 102 Y N 1.148 121.472 120.300 0.040 0.000 2.304 102 Y HA 0.090 4.640 4.550 0.000 0.000 0.327 102 Y C 0.679 176.587 175.900 0.013 0.000 1.209 102 Y CA 0.089 58.207 58.100 0.031 0.000 1.299 102 Y CB 0.835 39.294 38.460 -0.001 0.000 1.249 102 Y HN 0.437 nan 8.280 nan 0.000 0.519 103 D N 0.754 121.261 120.400 0.178 0.000 2.865 103 D HA 0.081 4.721 4.640 0.000 0.000 0.347 103 D C -0.602 175.750 176.300 0.086 0.000 1.498 103 D CA -0.053 54.010 54.000 0.104 0.000 0.787 103 D CB -0.062 40.785 40.800 0.078 0.000 1.190 103 D HN 0.625 nan 8.370 nan 0.000 0.445 104 N N -0.834 117.910 118.700 0.073 0.000 3.223 104 N HA 0.038 4.778 4.740 0.000 0.000 0.350 104 N C 1.351 176.856 175.510 -0.010 0.000 1.425 104 N CA -0.261 52.820 53.050 0.052 0.000 0.668 104 N CB -0.415 38.135 38.487 0.106 0.000 1.435 104 N HN 0.010 nan 8.380 nan 0.000 0.569 105 H N -1.871 117.192 119.070 -0.012 0.000 2.489 105 H HA 0.107 4.663 4.556 0.000 0.000 0.295 105 H C 0.892 176.172 175.328 -0.080 0.000 1.082 105 H CA 1.401 57.425 56.048 -0.039 0.000 1.295 105 H CB -0.802 28.933 29.762 -0.046 0.000 1.380 105 H HN 0.406 nan 8.280 nan 0.000 0.548 106 c N 0.855 119.008 118.600 -0.744 0.000 2.472 106 c HA 0.463 5.033 4.570 0.000 0.000 0.278 106 c C 1.629 175.560 174.090 -0.265 0.000 1.447 106 c CA 0.660 56.613 56.329 -0.628 0.000 1.773 106 c CB -1.490 40.348 42.510 -1.119 0.000 1.793 106 c HN 1.134 nan 8.230 nan 0.000 0.544 107 G N 0.119 108.844 108.800 -0.125 0.000 2.466 107 G HA2 -0.106 3.854 3.960 0.000 0.000 0.316 107 G HA3 -0.106 3.854 3.960 0.000 0.000 0.316 107 G C -0.113 174.825 174.900 0.065 0.000 1.270 107 G CA -0.547 44.545 45.100 -0.012 0.000 0.982 107 G HN 0.324 nan 8.290 nan 0.000 0.506 108 R N 0.712 121.259 120.500 0.079 0.000 2.546 108 R HA 0.206 4.546 4.340 0.000 0.000 0.320 108 R C 0.946 177.312 176.300 0.110 0.000 1.021 108 R CA 0.368 56.526 56.100 0.097 0.000 1.088 108 R CB 0.367 30.703 30.300 0.060 0.000 1.278 108 R HN 0.777 nan 8.270 nan 0.000 0.557 109 E N 1.328 121.620 120.200 0.155 0.000 2.408 109 E HA 0.009 4.359 4.350 0.000 0.000 0.259 109 E C -0.682 175.993 176.600 0.124 0.000 1.110 109 E CA -0.240 56.248 56.400 0.147 0.000 0.929 109 E CB 0.693 30.498 29.700 0.176 0.000 0.971 109 E HN 0.021 nan 8.360 nan 0.000 0.438 110 Q N 1.475 121.309 119.800 0.056 0.000 2.327 110 Q HA 0.181 4.521 4.340 0.000 0.000 0.254 110 Q C -0.154 175.807 176.000 -0.065 0.000 0.952 110 Q CA -0.306 55.481 55.803 -0.026 0.000 0.884 110 Q CB 1.092 29.823 28.738 -0.011 0.000 1.224 110 Q HN 0.355 nan 8.270 nan 0.000 0.422 111 R N 1.449 121.802 120.500 -0.245 0.000 2.827 111 R HA 0.253 4.593 4.340 0.000 0.000 0.269 111 R C -0.086 176.197 176.300 -0.029 0.000 1.048 111 R CA 0.335 56.278 56.100 -0.262 0.000 1.173 111 R CB 0.517 30.555 30.300 -0.436 0.000 1.070 111 R HN 0.487 nan 8.270 nan 0.000 0.498 112 R N -0.367 120.188 120.500 0.092 0.000 2.698 112 R HA 0.496 4.836 4.340 0.000 0.000 0.275 112 R C -1.490 174.912 176.300 0.169 0.000 1.001 112 R CA -0.899 55.288 56.100 0.145 0.000 0.896 112 R CB 2.319 32.741 30.300 0.204 0.000 1.218 112 R HN 0.621 nan 8.270 nan 0.000 0.462 113 A N 1.940 124.855 122.820 0.158 0.000 2.303 113 A HA 0.645 4.965 4.320 0.000 0.000 0.320 113 A C -0.740 176.891 177.584 0.079 0.000 1.192 113 A CA -0.615 51.506 52.037 0.141 0.000 0.821 113 A CB 1.348 20.418 19.000 0.117 0.000 1.188 113 A HN 0.340 nan 8.150 nan 0.000 0.492 114 V N 3.219 123.172 119.914 0.065 0.000 2.487 114 V HA 0.469 4.589 4.120 0.000 0.000 0.298 114 V C -0.564 175.500 176.094 -0.050 0.000 1.028 114 V CA -0.482 61.817 62.300 -0.003 0.000 0.860 114 V CB 1.626 33.464 31.823 0.024 0.000 0.991 114 V HN 0.644 nan 8.190 nan 0.000 0.427 115 V N 5.667 125.500 119.914 -0.136 0.000 2.407 115 V HA 0.435 4.555 4.120 0.000 0.000 0.291 115 V C -0.006 176.031 176.094 -0.095 0.000 1.018 115 V CA -0.549 61.640 62.300 -0.185 0.000 0.842 115 V CB 1.768 33.297 31.823 -0.489 0.000 0.996 115 V HN 0.748 nan 8.190 nan 0.000 0.426 116 M N 6.070 125.619 119.600 -0.086 0.000 2.201 116 M HA 0.470 4.950 4.480 0.000 0.000 0.345 116 M C -0.518 175.784 176.300 0.002 0.000 1.352 116 M CA -0.271 54.995 55.300 -0.056 0.000 1.218 116 M CB 0.454 32.971 32.600 -0.139 0.000 1.512 116 M HN 0.469 nan 8.290 nan 0.000 0.447 117 I N 2.878 123.498 120.570 0.083 0.000 2.287 117 I HA 0.154 4.324 4.170 0.000 0.000 0.290 117 I C 0.421 176.635 176.117 0.161 0.000 1.069 117 I CA -0.235 61.124 61.300 0.099 0.000 1.237 117 I CB 0.586 38.647 38.000 0.102 0.000 1.418 117 I HN 0.481 nan 8.210 nan 0.000 0.481 118 S N 4.926 120.702 115.700 0.127 0.000 2.565 118 S HA 0.124 4.594 4.470 0.000 0.000 0.274 118 S C 0.002 174.678 174.600 0.127 0.000 1.309 118 S CA -0.648 57.646 58.200 0.157 0.000 1.043 118 S CB 1.175 64.439 63.200 0.108 0.000 0.939 118 S HN 0.794 nan 8.310 nan 0.000 0.504 119 c N 4.431 123.108 118.600 0.129 0.000 2.634 119 c HA 0.395 4.966 4.570 0.000 0.000 0.418 119 c C 0.065 174.205 174.090 0.083 0.000 1.373 119 c CA -0.242 56.140 56.329 0.088 0.000 1.756 119 c CB -1.105 41.445 42.510 0.067 0.000 2.589 119 c HN 0.847 nan 8.230 nan 0.000 0.602 120 N N 4.064 122.811 118.700 0.078 0.000 2.747 120 N HA 0.247 4.987 4.740 0.000 0.000 0.262 120 N C 0.430 175.993 175.510 0.089 0.000 1.261 120 N CA -0.443 52.661 53.050 0.090 0.000 0.809 120 N CB 0.589 39.138 38.487 0.104 0.000 1.450 120 N HN 0.809 nan 8.380 nan 0.000 0.560 121 R N 0.366 120.918 120.500 0.086 0.000 2.293 121 R HA -0.064 4.276 4.340 0.000 0.000 0.219 121 R C 1.433 177.794 176.300 0.100 0.000 1.091 121 R CA 0.736 56.882 56.100 0.076 0.000 1.004 121 R CB -0.072 30.266 30.300 0.064 0.000 0.865 121 R HN 0.573 nan 8.270 nan 0.000 0.469 122 H N -0.426 118.664 119.070 0.033 0.000 2.535 122 H HA 0.034 4.590 4.556 0.000 0.000 0.273 122 H C -0.200 175.153 175.328 0.040 0.000 0.983 122 H CA 0.885 56.953 56.048 0.034 0.000 1.238 122 H CB 0.663 30.445 29.762 0.034 0.000 1.412 122 H HN -0.026 nan 8.280 nan 0.000 0.562 123 T N -0.137 114.394 114.554 -0.039 0.000 2.933 123 T HA 0.191 4.541 4.350 0.000 0.000 0.305 123 T C 0.845 175.549 174.700 0.007 0.000 1.092 123 T CA -0.729 61.333 62.100 -0.064 0.000 1.008 123 T CB 1.442 70.322 68.868 0.019 0.000 1.102 123 T HN 0.218 nan 8.240 nan 0.000 0.469 124 L N 2.711 123.938 121.223 0.005 0.000 2.093 124 L HA 0.431 4.771 4.340 0.000 0.000 0.208 124 L C 0.712 177.634 176.870 0.087 0.000 1.085 124 L CA 1.207 56.068 54.840 0.034 0.000 0.755 124 L CB -0.197 41.876 42.059 0.023 0.000 0.904 124 L HN 0.872 nan 8.230 nan 0.000 0.435 125 A N -0.765 122.131 122.820 0.127 0.000 2.547 125 A HA 0.537 4.857 4.320 0.000 0.000 0.300 125 A C -1.543 176.208 177.584 0.278 0.000 1.061 125 A CA -0.675 51.493 52.037 0.219 0.000 0.808 125 A CB 1.134 20.360 19.000 0.377 0.000 1.304 125 A HN 0.130 nan 8.150 nan 0.000 0.393 126 D N 0.511 121.064 120.400 0.255 0.000 2.804 126 D HA 0.296 4.936 4.640 0.000 0.000 0.309 126 D C -0.213 176.228 176.300 0.235 0.000 1.311 126 D CA 0.380 54.542 54.000 0.270 0.000 0.765 126 D CB 0.684 41.596 40.800 0.186 0.000 1.293 126 D HN 0.825 nan 8.370 nan 0.000 0.434 127 N N -0.045 118.795 118.700 0.234 0.000 2.747 127 N HA -0.265 4.475 4.740 0.000 0.000 0.249 127 N C -0.362 175.267 175.510 0.198 0.000 1.107 127 N CA 0.348 53.508 53.050 0.184 0.000 0.707 127 N CB -1.583 36.978 38.487 0.123 0.000 1.054 127 N HN 0.273 nan 8.380 nan 0.000 0.555 128 F N 1.884 121.921 119.950 0.143 0.000 2.571 128 F HA 0.191 4.718 4.527 0.000 0.000 0.384 128 F C 0.484 176.366 175.800 0.136 0.000 1.058 128 F CA 0.129 58.202 58.000 0.121 0.000 1.200 128 F CB 0.302 39.441 39.000 0.231 0.000 1.077 128 F HN 0.143 nan 8.300 nan 0.000 0.558 129 N N 7.119 125.496 118.700 -0.539 0.000 2.308 129 N HA 0.477 5.217 4.740 0.000 0.000 0.283 129 N C -3.107 172.105 175.510 -0.496 0.000 1.105 129 N CA -1.972 50.828 53.050 -0.417 0.000 0.840 129 N CB 2.417 40.802 38.487 -0.169 0.000 1.633 129 N HN 0.141 nan 8.380 nan 0.000 0.476 130 P HA 0.151 nan 4.420 nan 0.000 0.278 130 P C -0.334 176.658 177.300 -0.512 0.000 1.238 130 P CA -0.252 62.452 63.100 -0.659 0.000 0.794 130 P CB 1.819 33.150 31.700 -0.616 0.000 0.955 131 V N 0.562 120.108 119.914 -0.613 0.000 3.219 131 V HA 0.131 4.251 4.120 0.000 0.000 0.240 131 V C 1.026 176.884 176.094 -0.393 0.000 1.222 131 V CA 0.843 62.900 62.300 -0.405 0.000 1.181 131 V CB 0.505 32.124 31.823 -0.340 0.000 0.941 131 V HN 0.662 nan 8.190 nan 0.000 0.471 132 S N 0.008 115.373 115.700 -0.558 0.000 2.541 132 S HA 0.710 5.180 4.470 0.000 0.000 0.280 132 S C -1.230 172.997 174.600 -0.621 0.000 1.112 132 S CA -0.488 57.434 58.200 -0.463 0.000 0.925 132 S CB 1.622 64.591 63.200 -0.385 0.000 1.067 132 S HN 0.542 nan 8.310 nan 0.000 0.479 133 E N 1.551 121.460 120.200 -0.485 0.000 2.456 133 E HA 0.465 4.815 4.350 0.000 0.000 0.278 133 E C -1.788 174.495 176.600 -0.529 0.000 1.034 133 E CA -0.943 55.082 56.400 -0.624 0.000 0.846 133 E CB 0.953 30.454 29.700 -0.332 0.000 1.460 133 E HN 0.361 nan 8.360 nan 0.000 0.463 134 E N 1.528 121.338 120.200 -0.650 0.000 2.593 134 E HA 0.254 4.604 4.350 0.000 0.000 0.232 134 E C -1.496 175.059 176.600 -0.075 0.000 1.026 134 E CA -0.437 55.812 56.400 -0.252 0.000 0.772 134 E CB 0.718 30.378 29.700 -0.065 0.000 1.310 134 E HN 0.420 nan 8.360 nan 0.000 0.413 135 R N 3.386 123.807 120.500 -0.131 0.000 2.575 135 R HA 0.474 4.814 4.340 0.000 0.000 0.292 135 R C 0.561 176.711 176.300 -0.250 0.000 1.246 135 R CA 0.381 56.293 56.100 -0.313 0.000 0.973 135 R CB 0.396 30.493 30.300 -0.339 0.000 1.187 135 R HN 0.646 nan 8.270 nan 0.000 0.478 136 G N 4.549 113.267 108.800 -0.138 0.000 2.672 136 G HA2 -0.446 3.514 3.960 0.000 0.000 0.332 136 G HA3 -0.446 3.514 3.960 0.000 0.000 0.332 136 G C 0.629 175.545 174.900 0.026 0.000 1.213 136 G CA 0.630 45.760 45.100 0.048 0.000 0.980 136 G HN 0.583 nan 8.290 nan 0.000 0.548 137 K N 0.438 120.851 120.400 0.022 0.000 2.148 137 K HA 0.108 4.428 4.320 0.000 0.000 0.204 137 K C 1.497 178.079 176.600 -0.030 0.000 1.050 137 K CA 1.068 57.354 56.287 -0.002 0.000 0.942 137 K CB -0.599 31.905 32.500 0.007 0.000 0.724 137 K HN 0.442 nan 8.250 nan 0.000 0.446 138 V N 3.553 123.441 119.914 -0.043 0.000 2.415 138 V HA 0.035 4.155 4.120 0.000 0.000 0.267 138 V C 0.313 176.370 176.094 -0.062 0.000 1.042 138 V CA 0.060 62.321 62.300 -0.065 0.000 1.000 138 V CB 0.231 32.002 31.823 -0.088 0.000 1.015 138 V HN 0.211 nan 8.190 nan 0.000 0.478 139 Q N 2.930 122.703 119.800 -0.045 0.000 2.851 139 Q HA 0.267 4.607 4.340 0.000 0.000 0.331 139 Q C -0.280 175.721 176.000 0.003 0.000 0.979 139 Q CA -0.431 55.383 55.803 0.019 0.000 0.955 139 Q CB 0.840 29.592 28.738 0.023 0.000 1.298 139 Q HN 0.675 nan 8.270 nan 0.000 0.432 140 D N -0.132 120.226 120.400 -0.070 0.000 2.323 140 D HA -0.016 4.625 4.640 0.000 0.000 0.209 140 D C 0.468 176.735 176.300 -0.054 0.000 0.973 140 D CA 0.125 54.093 54.000 -0.053 0.000 0.874 140 D CB 0.137 40.902 40.800 -0.058 0.000 0.930 140 D HN 0.471 nan 8.370 nan 0.000 0.521 141 c N 0.706 119.211 118.600 -0.158 0.000 4.268 141 c HA -0.229 4.341 4.570 0.000 0.000 0.299 141 c C 0.180 174.295 174.090 0.041 0.000 1.429 141 c CA 0.054 56.201 56.329 -0.303 0.000 2.018 141 c CB -2.841 39.437 42.510 -0.386 0.000 1.277 141 c HN 0.456 nan 8.230 nan 0.000 0.767 142 F N -0.970 118.872 119.950 -0.180 0.000 2.622 142 F HA 0.566 5.093 4.527 0.000 0.000 0.318 142 F C -0.961 174.693 175.800 -0.243 0.000 1.135 142 F CA -0.952 57.003 58.000 -0.075 0.000 1.015 142 F CB 0.963 39.904 39.000 -0.099 0.000 1.275 142 F HN 0.065 nan 8.300 nan 0.000 0.457 143 Y N 6.851 126.944 120.300 -0.344 0.000 2.356 143 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 143 Y C -1.058 174.332 175.900 -0.850 0.000 0.958 143 Y CA -0.829 56.983 58.100 -0.481 0.000 1.196 143 Y CB 1.770 40.229 38.460 -0.001 0.000 1.137 143 Y HN 0.499 nan 8.280 nan 0.000 0.485 144 L N 5.126 125.734 121.223 -1.024 0.000 2.381 144 L HA 0.719 5.059 4.340 0.000 0.000 0.274 144 L C -1.893 174.413 176.870 -0.940 0.000 0.988 144 L CA -0.851 53.477 54.840 -0.854 0.000 0.824 144 L CB 0.661 42.198 42.059 -0.870 0.000 1.263 144 L HN 0.322 nan 8.230 nan 0.000 0.410 145 F N 2.171 121.865 119.950 -0.426 0.000 2.579 145 F HA 0.713 5.240 4.527 0.000 0.000 0.324 145 F C -0.039 175.536 175.800 -0.375 0.000 1.058 145 F CA -0.584 57.129 58.000 -0.478 0.000 0.944 145 F CB 1.929 40.597 39.000 -0.552 0.000 1.245 145 F HN 0.566 nan 8.300 nan 0.000 0.477 146 E N 1.830 121.908 120.200 -0.203 0.000 2.343 146 E HA 0.817 5.167 4.350 0.000 0.000 0.270 146 E C -1.262 175.295 176.600 -0.072 0.000 0.895 146 E CA -1.095 55.226 56.400 -0.132 0.000 0.767 146 E CB 3.203 32.820 29.700 -0.138 0.000 1.248 146 E HN 0.745 nan 8.360 nan 0.000 0.440 147 M N 0.036 119.635 119.600 -0.001 0.000 2.790 147 M HA 0.509 4.989 4.480 0.000 0.000 0.272 147 M C -2.188 174.147 176.300 0.058 0.000 1.168 147 M CA -0.983 54.353 55.300 0.060 0.000 0.829 147 M CB 2.288 34.942 32.600 0.091 0.000 1.675 147 M HN 0.248 nan 8.290 nan 0.000 0.505 148 D N 1.517 121.966 120.400 0.082 0.000 2.185 148 D HA 0.761 5.401 4.640 0.000 0.000 0.247 148 D C -1.336 175.016 176.300 0.088 0.000 1.027 148 D CA 0.035 54.087 54.000 0.087 0.000 0.861 148 D CB 2.185 43.044 40.800 0.100 0.000 1.202 148 D HN 0.665 nan 8.370 nan 0.000 0.453 149 S N -0.542 115.207 115.700 0.082 0.000 2.563 149 S HA 0.192 4.662 4.470 0.000 0.000 0.279 149 S C 0.652 175.290 174.600 0.064 0.000 1.155 149 S CA -0.540 57.705 58.200 0.074 0.000 0.928 149 S CB 1.008 64.249 63.200 0.069 0.000 1.107 149 S HN 0.298 nan 8.310 nan 0.000 0.462 150 S N 4.086 119.817 115.700 0.051 0.000 2.507 150 S HA -0.017 4.453 4.470 0.000 0.000 0.235 150 S C 1.537 176.155 174.600 0.029 0.000 0.988 150 S CA 0.463 58.687 58.200 0.039 0.000 0.944 150 S CB -0.337 62.879 63.200 0.026 0.000 0.762 150 S HN 0.579 nan 8.310 nan 0.000 0.526 151 L N 1.484 122.726 121.223 0.030 0.000 2.291 151 L HA 0.301 4.641 4.340 0.000 0.000 0.214 151 L C 2.577 179.461 176.870 0.024 0.000 1.120 151 L CA 0.969 55.820 54.840 0.019 0.000 0.799 151 L CB -1.296 40.774 42.059 0.019 0.000 0.925 151 L HN 0.490 nan 8.230 nan 0.000 0.446 152 A N -2.166 120.678 122.820 0.041 0.000 2.238 152 A HA 0.017 4.337 4.320 0.000 0.000 0.208 152 A C 1.000 178.596 177.584 0.020 0.000 1.177 152 A CA -0.131 51.933 52.037 0.045 0.000 0.804 152 A CB -0.869 18.184 19.000 0.089 0.000 0.823 152 A HN 0.372 nan 8.150 nan 0.000 0.482 153 c N 0.215 118.824 118.600 0.016 0.000 2.463 153 c HA 0.620 5.190 4.570 0.000 0.000 0.380 153 c C 1.203 175.285 174.090 -0.013 0.000 1.264 153 c CA -0.143 56.189 56.329 0.005 0.000 2.161 153 c CB -0.040 42.480 42.510 0.017 0.000 2.515 153 c HN 0.705 nan 8.230 nan 0.000 0.565 154 S N 0.000 115.684 115.700 -0.026 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 154 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517