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 3opq_1_F DATA FIRST_RESID 3 DATA SEQUENCE VQVGVIXGSK SDWSTXKECC DILDNLGIGY ECEVVSAHRT PDKXFDYAET DATA SEQUENCE AKERGLKVII AGAGGAAHLP GXVAAKTTLP VLGVPVKSST LNGQDSLLSI DATA SEQUENCE VQXPAGIPVA TFAIGXAGAK NAALFAASIL QHTDINIAKA LAEFRAEQTR DATA SEQUENCE FVLENPDPR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.111 176.094 0.028 0.000 1.182 3 V CA 0.000 62.304 62.300 0.007 0.000 1.235 3 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 4 Q N 1.900 121.730 119.800 0.051 0.000 2.350 4 Q HA 0.325 4.665 4.340 -0.000 0.000 0.225 4 Q C 0.058 176.101 176.000 0.071 0.000 0.878 4 Q CA 0.468 56.300 55.803 0.048 0.000 0.935 4 Q CB 2.175 30.936 28.738 0.039 0.000 1.099 4 Q HN 0.577 nan 8.270 nan 0.000 0.527 5 V N 0.494 120.476 119.914 0.113 0.000 2.540 5 V HA 0.561 4.681 4.120 -0.000 0.000 0.302 5 V C 0.015 176.218 176.094 0.181 0.000 1.035 5 V CA -0.921 61.458 62.300 0.132 0.000 0.873 5 V CB 1.695 33.588 31.823 0.116 0.000 0.992 5 V HN 0.159 nan 8.190 nan 0.000 0.428 6 G N 3.198 112.109 108.800 0.185 0.000 2.347 6 G HA2 0.547 4.507 3.960 -0.000 0.000 0.314 6 G HA3 0.547 4.507 3.960 -0.000 0.000 0.314 6 G C -0.787 174.234 174.900 0.201 0.000 1.126 6 G CA -0.307 44.951 45.100 0.263 0.000 0.929 6 G HN 0.539 nan 8.290 nan 0.000 0.441 7 V N 4.934 124.957 119.914 0.182 0.000 2.350 7 V HA 0.544 4.664 4.120 -0.000 0.000 0.276 7 V C 0.498 176.637 176.094 0.075 0.000 1.028 7 V CA -0.429 61.938 62.300 0.111 0.000 0.860 7 V CB 0.371 32.254 31.823 0.099 0.000 0.990 7 V HN 0.742 nan 8.190 nan 0.000 0.453 11 S N -0.736 114.973 115.700 0.016 0.000 2.615 11 S HA 0.517 4.987 4.470 -0.000 0.000 0.269 11 S C 0.289 174.913 174.600 0.040 0.000 1.161 11 S CA -0.410 57.801 58.200 0.018 0.000 0.817 11 S CB 1.853 65.066 63.200 0.021 0.000 1.131 11 S HN 0.039 nan 8.310 nan 0.000 0.467 12 K N 1.042 121.459 120.400 0.029 0.000 2.211 12 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 12 K C 2.178 178.844 176.600 0.110 0.000 1.047 12 K CA 1.589 57.907 56.287 0.051 0.000 0.935 12 K CB -0.427 32.079 32.500 0.009 0.000 0.728 12 K HN 0.754 nan 8.250 nan 0.000 0.452 13 S N 1.193 116.938 115.700 0.076 0.000 2.442 13 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 13 S C 1.118 175.773 174.600 0.090 0.000 1.007 13 S CA 1.295 59.540 58.200 0.076 0.000 0.965 13 S CB -0.124 63.103 63.200 0.046 0.000 0.773 13 S HN 0.188 nan 8.310 nan 0.000 0.504 14 D N 0.080 120.543 120.400 0.105 0.000 2.355 14 D HA 0.016 4.656 4.640 -0.000 0.000 0.218 14 D C 1.208 177.604 176.300 0.160 0.000 1.004 14 D CA 0.142 54.203 54.000 0.102 0.000 0.880 14 D CB -0.425 40.425 40.800 0.084 0.000 0.911 14 D HN 0.641 nan 8.370 nan 0.000 0.528 15 W N 2.177 123.472 121.300 -0.009 0.000 2.388 15 W HA -0.236 4.424 4.660 -0.000 0.000 0.294 15 W C 1.922 178.436 176.519 -0.009 0.000 1.212 15 W CA 1.555 58.895 57.345 -0.008 0.000 1.271 15 W CB 0.201 29.660 29.460 -0.002 0.000 1.126 15 W HN 0.037 nan 8.180 nan 0.000 0.535 16 S N 0.247 115.908 115.700 -0.064 0.000 2.400 16 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 16 S C 0.999 175.461 174.600 -0.231 0.000 1.025 16 S CA 1.463 59.547 58.200 -0.194 0.000 0.993 16 S CB -0.993 62.170 63.200 -0.061 0.000 0.808 16 S HN 0.043 nan 8.310 nan 0.000 0.478 20 E N 0.981 120.943 120.200 -0.396 0.000 2.150 20 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 20 E C 1.757 178.227 176.600 -0.217 0.000 0.985 20 E CA 1.218 57.470 56.400 -0.247 0.000 0.814 20 E CB -0.329 29.257 29.700 -0.189 0.000 0.752 20 E HN 0.410 nan 8.360 nan 0.000 0.466 21 C N 0.553 119.716 119.300 -0.229 0.000 2.436 21 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 21 C C 3.025 177.844 174.990 -0.285 0.000 1.241 21 C CA 0.976 59.859 59.018 -0.226 0.000 1.721 21 C CB -1.094 26.534 27.740 -0.187 0.000 2.043 21 C HN 0.500 nan 8.230 nan 0.000 0.472 22 C N 0.723 119.838 119.300 -0.310 0.000 2.413 22 C HA -0.099 4.361 4.460 -0.000 0.000 0.276 22 C C 2.249 177.068 174.990 -0.284 0.000 1.248 22 C CA 1.520 60.274 59.018 -0.440 0.000 1.742 22 C CB -1.433 26.218 27.740 -0.148 0.000 2.017 22 C HN 0.632 nan 8.230 nan 0.000 0.481 23 D N 0.817 121.114 120.400 -0.172 0.000 2.123 23 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 23 D C 1.943 178.191 176.300 -0.086 0.000 0.992 23 D CA 1.129 55.076 54.000 -0.088 0.000 0.833 23 D CB -0.378 40.370 40.800 -0.086 0.000 0.954 23 D HN 0.468 nan 8.370 nan 0.000 0.455 24 I N 0.406 120.892 120.570 -0.140 0.000 2.252 24 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 24 I C 2.340 178.366 176.117 -0.153 0.000 1.102 24 I CA 0.567 61.776 61.300 -0.152 0.000 1.385 24 I CB -0.173 37.689 38.000 -0.230 0.000 1.064 24 I HN -0.006 nan 8.210 nan 0.000 0.414 25 L N 0.351 121.454 121.223 -0.200 0.000 2.042 25 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 25 L C 2.241 179.129 176.870 0.030 0.000 1.076 25 L CA 1.361 56.118 54.840 -0.139 0.000 0.749 25 L CB -0.800 41.058 42.059 -0.336 0.000 0.893 25 L HN 0.298 nan 8.230 nan 0.000 0.432 26 D N 0.200 120.646 120.400 0.077 0.000 2.092 26 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 26 D C 1.861 178.207 176.300 0.075 0.000 0.994 26 D CA 1.569 55.658 54.000 0.148 0.000 0.828 26 D CB -0.471 40.417 40.800 0.148 0.000 0.963 26 D HN 0.476 nan 8.370 nan 0.000 0.450 27 N N 0.283 119.008 118.700 0.041 0.000 2.166 27 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 27 N C 1.647 177.184 175.510 0.044 0.000 1.019 27 N CA 0.418 53.497 53.050 0.049 0.000 0.856 27 N CB -0.040 38.489 38.487 0.069 0.000 0.993 27 N HN 0.125 nan 8.380 nan 0.000 0.426 28 L N 0.022 121.251 121.223 0.010 0.000 2.599 28 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 28 L C 1.040 177.923 176.870 0.020 0.000 1.141 28 L CA -0.120 54.720 54.840 0.001 0.000 0.877 28 L CB -0.359 41.663 42.059 -0.062 0.000 1.009 28 L HN 0.232 nan 8.230 nan 0.000 0.447 29 G N 1.371 110.197 108.800 0.042 0.000 2.249 29 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 29 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 29 G C 0.127 175.060 174.900 0.055 0.000 1.036 29 G CA 0.004 45.133 45.100 0.048 0.000 0.824 29 G HN 0.357 nan 8.290 nan 0.000 0.504 30 I N 1.169 121.786 120.570 0.079 0.000 2.331 30 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 30 I C 1.317 177.542 176.117 0.179 0.000 0.998 30 I CA -0.381 60.975 61.300 0.094 0.000 1.267 30 I CB 1.460 39.498 38.000 0.064 0.000 1.386 30 I HN 0.146 nan 8.210 nan 0.000 0.476 31 G N 6.138 115.004 108.800 0.110 0.000 2.365 31 G HA2 0.308 4.268 3.960 -0.000 0.000 0.249 31 G HA3 0.308 4.268 3.960 -0.000 0.000 0.249 31 G C -0.983 174.006 174.900 0.148 0.000 1.288 31 G CA 0.114 45.254 45.100 0.067 0.000 0.887 31 G HN 0.673 nan 8.290 nan 0.000 0.524 32 Y N -0.846 119.470 120.300 0.027 0.000 2.638 32 Y HA 0.712 5.262 4.550 -0.000 0.000 0.335 32 Y C -0.514 175.416 175.900 0.050 0.000 1.155 32 Y CA -1.671 56.454 58.100 0.041 0.000 1.046 32 Y CB 1.202 39.689 38.460 0.045 0.000 1.303 32 Y HN 0.690 nan 8.280 nan 0.000 0.460 33 E N 1.186 121.491 120.200 0.175 0.000 2.256 33 E HA 0.715 5.065 4.350 -0.000 0.000 0.267 33 E C -1.314 175.457 176.600 0.285 0.000 0.892 33 E CA -1.106 55.370 56.400 0.128 0.000 0.775 33 E CB 2.372 32.136 29.700 0.106 0.000 1.207 33 E HN 1.010 nan 8.360 nan 0.000 0.420 34 C N 0.497 119.926 119.300 0.215 0.000 2.482 34 C HA 0.855 5.315 4.460 -0.000 0.000 0.317 34 C C -0.543 174.477 174.990 0.049 0.000 1.197 34 C CA -0.589 58.543 59.018 0.189 0.000 1.432 34 C CB 0.463 28.377 27.740 0.289 0.000 2.062 34 C HN 1.058 nan 8.230 nan 0.000 0.471 35 E N 1.570 121.775 120.200 0.008 0.000 2.372 35 E HA 0.585 4.935 4.350 -0.000 0.000 0.279 35 E C -1.642 174.908 176.600 -0.082 0.000 0.946 35 E CA -0.585 55.784 56.400 -0.052 0.000 0.769 35 E CB 2.389 32.065 29.700 -0.040 0.000 1.230 35 E HN 0.683 nan 8.360 nan 0.000 0.442 36 V N 3.264 123.128 119.914 -0.084 0.000 2.385 36 V HA 0.335 4.455 4.120 -0.000 0.000 0.269 36 V C -0.523 175.519 176.094 -0.086 0.000 1.043 36 V CA -0.379 61.878 62.300 -0.072 0.000 0.906 36 V CB 1.033 32.820 31.823 -0.060 0.000 0.995 36 V HN 0.425 nan 8.190 nan 0.000 0.467 37 V N 4.331 124.181 119.914 -0.107 0.000 2.419 37 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 37 V C 0.019 176.062 176.094 -0.084 0.000 1.017 37 V CA -0.293 61.937 62.300 -0.117 0.000 0.844 37 V CB 1.945 33.625 31.823 -0.238 0.000 1.011 37 V HN 0.823 nan 8.190 nan 0.000 0.429 38 S N 3.552 119.218 115.700 -0.056 0.000 2.457 38 S HA 0.603 5.073 4.470 -0.000 0.000 0.289 38 S C 1.241 175.794 174.600 -0.078 0.000 1.163 38 S CA 0.185 58.353 58.200 -0.053 0.000 1.078 38 S CB 1.653 64.842 63.200 -0.018 0.000 0.987 38 S HN 0.967 nan 8.310 nan 0.000 0.482 39 A N 4.065 126.789 122.820 -0.160 0.000 1.968 39 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 39 A C 1.504 178.945 177.584 -0.238 0.000 1.169 39 A CA 1.395 53.296 52.037 -0.227 0.000 0.638 39 A CB -0.741 18.054 19.000 -0.341 0.000 0.812 39 A HN 1.009 nan 8.150 nan 0.000 0.446 40 H N -1.700 117.371 119.070 0.002 0.000 2.486 40 H HA 0.177 4.733 4.556 -0.000 0.000 0.287 40 H C 2.127 177.445 175.328 -0.017 0.000 1.010 40 H CA 0.864 56.908 56.048 -0.006 0.000 1.324 40 H CB 0.252 30.002 29.762 -0.020 0.000 1.446 40 H HN 0.356 nan 8.280 nan 0.000 0.537 41 R N 0.069 120.616 120.500 0.080 0.000 2.254 41 R HA 0.078 4.418 4.340 -0.000 0.000 0.193 41 R C 0.346 176.651 176.300 0.009 0.000 0.929 41 R CA 1.170 57.293 56.100 0.038 0.000 1.038 41 R CB 0.764 31.082 30.300 0.031 0.000 1.009 41 R HN 0.183 nan 8.270 nan 0.000 0.512 42 T N -1.964 112.588 114.554 -0.005 0.000 3.624 42 T HA 0.257 4.607 4.350 -0.000 0.000 0.244 42 T C -2.167 172.519 174.700 -0.023 0.000 1.063 42 T CA -1.425 60.668 62.100 -0.011 0.000 1.252 42 T CB 1.007 69.870 68.868 -0.007 0.000 1.021 42 T HN -0.153 nan 8.240 nan 0.000 0.590 43 P HA -0.071 nan 4.420 nan 0.000 0.216 43 P C 0.845 178.064 177.300 -0.135 0.000 1.150 43 P CA 1.131 64.164 63.100 -0.112 0.000 0.837 43 P CB 0.245 31.850 31.700 -0.160 0.000 0.786 44 D N -0.038 120.310 120.400 -0.086 0.000 2.144 44 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 44 D C 1.273 177.617 176.300 0.072 0.000 0.978 44 D CA 0.896 54.878 54.000 -0.029 0.000 0.833 44 D CB -0.317 40.474 40.800 -0.016 0.000 0.961 44 D HN 0.305 nan 8.370 nan 0.000 0.470 48 D N 0.146 120.703 120.400 0.262 0.000 2.097 48 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 48 D C 1.949 178.323 176.300 0.124 0.000 0.989 48 D CA 1.733 55.824 54.000 0.151 0.000 0.827 48 D CB -0.561 40.315 40.800 0.128 0.000 0.966 48 D HN 0.343 nan 8.370 nan 0.000 0.456 49 Y N 1.513 121.851 120.300 0.063 0.000 2.128 49 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 49 Y C 2.280 178.196 175.900 0.027 0.000 1.154 49 Y CA 2.143 60.269 58.100 0.042 0.000 1.149 49 Y CB -0.346 38.142 38.460 0.048 0.000 0.976 49 Y HN -0.037 nan 8.280 nan 0.000 0.505 50 A N -0.087 122.867 122.820 0.223 0.000 1.898 50 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 50 A C 2.065 179.631 177.584 -0.028 0.000 1.181 50 A CA 1.757 53.856 52.037 0.103 0.000 0.620 50 A CB -0.724 18.322 19.000 0.076 0.000 0.819 50 A HN 0.622 nan 8.150 nan 0.000 0.442 51 E N -0.746 119.428 120.200 -0.043 0.000 2.110 51 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 51 E C 1.872 178.432 176.600 -0.067 0.000 0.988 51 E CA 1.681 58.041 56.400 -0.066 0.000 0.804 51 E CB -0.128 29.547 29.700 -0.043 0.000 0.745 51 E HN 0.819 nan 8.360 nan 0.000 0.458 52 T N -2.885 111.616 114.554 -0.087 0.000 3.054 52 T HA 0.400 4.750 4.350 -0.000 0.000 0.255 52 T C 1.709 176.316 174.700 -0.155 0.000 1.035 52 T CA 0.266 62.303 62.100 -0.104 0.000 0.941 52 T CB 0.616 69.428 68.868 -0.093 0.000 1.026 52 T HN 0.102 nan 8.240 nan 0.000 0.533 53 A N 2.669 125.368 122.820 -0.202 0.000 1.883 53 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 53 A C 2.348 179.861 177.584 -0.119 0.000 1.186 53 A CA 1.955 53.853 52.037 -0.232 0.000 0.624 53 A CB -0.724 18.153 19.000 -0.205 0.000 0.822 53 A HN 0.562 nan 8.150 nan 0.000 0.444 54 K N 0.301 120.656 120.400 -0.076 0.000 2.026 54 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 54 K C 2.023 178.596 176.600 -0.044 0.000 1.048 54 K CA 1.788 58.048 56.287 -0.045 0.000 0.929 54 K CB -0.247 32.234 32.500 -0.032 0.000 0.713 54 K HN 0.758 nan 8.250 nan 0.000 0.439 55 E N 0.044 120.213 120.200 -0.051 0.000 2.274 55 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 55 E C 1.649 178.220 176.600 -0.048 0.000 0.996 55 E CA 0.580 56.955 56.400 -0.043 0.000 0.840 55 E CB -0.078 29.599 29.700 -0.039 0.000 0.772 55 E HN 0.261 nan 8.360 nan 0.000 0.491 56 R N 0.192 120.652 120.500 -0.068 0.000 2.316 56 R HA 0.041 4.381 4.340 -0.000 0.000 0.202 56 R C 1.075 177.345 176.300 -0.050 0.000 1.029 56 R CA 0.629 56.688 56.100 -0.068 0.000 1.018 56 R CB 0.127 30.363 30.300 -0.106 0.000 0.888 56 R HN 0.464 nan 8.270 nan 0.000 0.471 57 G N 0.627 109.402 108.800 -0.042 0.000 2.159 57 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.227 57 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.227 57 G C 0.102 174.992 174.900 -0.016 0.000 0.986 57 G CA -0.465 44.620 45.100 -0.025 0.000 0.651 57 G HN 0.129 nan 8.290 nan 0.000 0.523 58 L N 0.065 121.273 121.223 -0.025 0.000 2.426 58 L HA 0.349 4.689 4.340 -0.000 0.000 0.271 58 L C 1.512 178.387 176.870 0.009 0.000 1.169 58 L CA -0.205 54.634 54.840 -0.002 0.000 0.836 58 L CB 0.690 42.742 42.059 -0.012 0.000 1.112 58 L HN -0.045 nan 8.230 nan 0.000 0.465 59 K N 1.736 122.153 120.400 0.028 0.000 2.399 59 K HA 0.301 4.621 4.320 -0.000 0.000 0.196 59 K C -0.270 176.361 176.600 0.052 0.000 1.117 59 K CA 0.439 56.746 56.287 0.033 0.000 0.965 59 K CB 1.077 33.595 32.500 0.031 0.000 0.983 59 K HN 0.369 nan 8.250 nan 0.000 0.531 60 V N 1.819 121.772 119.914 0.067 0.000 2.971 60 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 60 V C -0.730 175.427 176.094 0.104 0.000 1.130 60 V CA -0.896 61.458 62.300 0.089 0.000 0.964 60 V CB 2.791 34.672 31.823 0.096 0.000 1.029 60 V HN -0.039 nan 8.190 nan 0.000 0.427 61 I N 4.065 124.705 120.570 0.118 0.000 2.433 61 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 61 I C -0.843 175.342 176.117 0.113 0.000 1.001 61 I CA -0.465 60.919 61.300 0.140 0.000 1.119 61 I CB 1.906 40.011 38.000 0.175 0.000 1.289 61 I HN 0.418 nan 8.210 nan 0.000 0.438 62 I N 5.661 126.286 120.570 0.092 0.000 2.339 62 I HA 0.606 4.775 4.170 -0.000 0.000 0.290 62 I C -0.049 176.098 176.117 0.050 0.000 0.994 62 I CA -0.429 60.907 61.300 0.059 0.000 1.191 62 I CB 1.723 39.730 38.000 0.011 0.000 1.343 62 I HN 0.589 nan 8.210 nan 0.000 0.458 63 A N 4.804 127.653 122.820 0.048 0.000 2.353 63 A HA 0.807 5.127 4.320 -0.000 0.000 0.299 63 A C -0.202 177.402 177.584 0.033 0.000 1.089 63 A CA -0.503 51.553 52.037 0.031 0.000 0.736 63 A CB 1.334 20.354 19.000 0.032 0.000 1.195 63 A HN 0.801 nan 8.150 nan 0.000 0.447 64 G N 0.481 109.295 108.800 0.024 0.000 2.400 64 G HA2 0.837 4.797 3.960 -0.000 0.000 0.333 64 G HA3 0.837 4.797 3.960 -0.000 0.000 0.333 64 G C -0.388 174.524 174.900 0.021 0.000 1.143 64 G CA -0.012 45.104 45.100 0.027 0.000 0.914 64 G HN 1.911 nan 8.290 nan 0.000 0.480 65 A N 0.169 123.002 122.820 0.022 0.000 2.599 65 A HA 0.891 5.211 4.320 -0.000 0.000 0.294 65 A C -0.103 177.492 177.584 0.018 0.000 1.055 65 A CA 0.005 52.051 52.037 0.016 0.000 0.683 65 A CB 1.257 20.262 19.000 0.008 0.000 1.278 65 A HN 1.735 nan 8.150 nan 0.000 0.412 66 G N -0.776 108.032 108.800 0.014 0.000 2.735 66 G HA2 0.832 4.792 3.960 -0.000 0.000 0.301 66 G HA3 0.832 4.792 3.960 -0.000 0.000 0.301 66 G C 0.749 175.649 174.900 0.000 0.000 1.279 66 G CA 0.174 45.281 45.100 0.010 0.000 1.019 66 G HN 2.482 nan 8.290 nan 0.000 0.497 67 G N -0.337 108.462 108.800 -0.002 0.000 2.550 67 G HA2 0.220 4.180 3.960 -0.000 0.000 0.277 67 G HA3 0.220 4.180 3.960 -0.000 0.000 0.277 67 G C 0.876 175.766 174.900 -0.015 0.000 1.190 67 G CA 0.623 45.715 45.100 -0.014 0.000 0.971 67 G HN 2.100 nan 8.290 nan 0.000 0.559 68 A N 0.664 123.451 122.820 -0.054 0.000 2.899 68 A HA 0.650 4.970 4.320 -0.000 0.000 0.287 68 A C 0.908 178.367 177.584 -0.208 0.000 1.715 68 A CA 1.480 53.461 52.037 -0.093 0.000 1.393 68 A CB -0.954 17.950 19.000 -0.160 0.000 1.070 68 A HN 2.350 nan 8.150 nan 0.000 0.587 69 A N 2.367 125.183 122.820 -0.006 0.000 2.527 69 A HA 0.460 4.780 4.320 -0.000 0.000 0.313 69 A C 0.513 178.206 177.584 0.183 0.000 1.410 69 A CA -0.324 51.734 52.037 0.035 0.000 1.060 69 A CB -0.522 18.507 19.000 0.048 0.000 1.137 69 A HN 0.919 nan 8.150 nan 0.000 0.542 70 H N 2.064 121.159 119.070 0.041 0.000 2.654 70 H HA 0.020 4.576 4.556 -0.000 0.000 0.264 70 H C 1.693 176.996 175.328 -0.042 0.000 0.954 70 H CA 0.122 56.172 56.048 0.003 0.000 1.199 70 H CB 0.450 30.215 29.762 0.007 0.000 1.446 70 H HN 0.631 nan 8.280 nan 0.000 0.516 71 L N 2.510 123.756 121.223 0.040 0.000 1.989 71 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 71 L C -0.943 175.950 176.870 0.038 0.000 1.071 71 L CA 1.817 56.659 54.840 0.004 0.000 0.749 71 L CB -0.867 41.172 42.059 -0.033 0.000 0.890 71 L HN 0.067 nan 8.230 nan 0.000 0.431 72 P HA -0.044 nan 4.420 nan 0.000 0.215 72 P C 0.812 178.142 177.300 0.050 0.000 1.157 72 P CA 1.414 64.543 63.100 0.049 0.000 0.868 72 P CB -0.419 31.310 31.700 0.049 0.000 0.788 76 A N 0.530 123.367 122.820 0.029 0.000 2.019 76 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 76 A C 2.128 179.704 177.584 -0.013 0.000 1.164 76 A CA 2.393 54.438 52.037 0.014 0.000 0.644 76 A CB -0.467 18.544 19.000 0.019 0.000 0.805 76 A HN 0.972 nan 8.150 nan 0.000 0.449 77 A N -1.154 121.652 122.820 -0.023 0.000 2.015 77 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 77 A C 1.850 179.365 177.584 -0.115 0.000 1.163 77 A CA 1.554 53.561 52.037 -0.050 0.000 0.646 77 A CB -0.084 18.900 19.000 -0.026 0.000 0.806 77 A HN 0.255 nan 8.150 nan 0.000 0.448 78 K N -1.002 119.305 120.400 -0.155 0.000 2.402 78 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 78 K C -0.096 176.422 176.600 -0.135 0.000 1.056 78 K CA 0.351 56.493 56.287 -0.241 0.000 1.069 78 K CB 0.584 32.813 32.500 -0.452 0.000 0.888 78 K HN 0.349 nan 8.250 nan 0.000 0.546 79 T N -0.201 114.311 114.554 -0.070 0.000 2.909 79 T HA 0.188 4.538 4.350 -0.000 0.000 0.299 79 T C 0.712 175.399 174.700 -0.022 0.000 1.073 79 T CA -0.386 61.691 62.100 -0.039 0.000 0.999 79 T CB 1.560 70.422 68.868 -0.010 0.000 1.098 79 T HN 0.156 nan 8.240 nan 0.000 0.477 80 T N 2.124 116.668 114.554 -0.016 0.000 3.129 80 T HA 0.321 4.671 4.350 -0.000 0.000 0.251 80 T C 1.026 175.733 174.700 0.012 0.000 1.117 80 T CA -0.100 61.998 62.100 -0.003 0.000 1.034 80 T CB -0.452 68.414 68.868 -0.005 0.000 0.968 80 T HN 0.463 nan 8.240 nan 0.000 0.526 81 L N 2.536 123.769 121.223 0.016 0.000 2.461 81 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 81 L C -1.858 175.043 176.870 0.052 0.000 1.197 81 L CA -2.037 52.823 54.840 0.034 0.000 0.836 81 L CB -0.035 42.045 42.059 0.035 0.000 1.105 81 L HN 0.048 nan 8.230 nan 0.000 0.477 82 P HA 0.069 nan 4.420 nan 0.000 0.267 82 P C -0.840 176.524 177.300 0.106 0.000 1.205 82 P CA -0.036 63.122 63.100 0.097 0.000 0.765 82 P CB 0.812 32.595 31.700 0.138 0.000 0.828 83 V N 5.060 125.031 119.914 0.094 0.000 2.459 83 V HA 0.333 4.453 4.120 -0.000 0.000 0.295 83 V C 0.368 176.527 176.094 0.108 0.000 1.029 83 V CA -0.659 61.698 62.300 0.096 0.000 0.874 83 V CB 1.509 33.375 31.823 0.072 0.000 0.985 83 V HN 0.335 nan 8.190 nan 0.000 0.438 84 L N 4.436 125.742 121.223 0.138 0.000 2.287 84 L HA 0.725 5.065 4.340 -0.000 0.000 0.287 84 L C 0.680 177.650 176.870 0.167 0.000 1.022 84 L CA -0.387 54.578 54.840 0.208 0.000 0.814 84 L CB 1.525 43.730 42.059 0.243 0.000 1.217 84 L HN 0.746 nan 8.230 nan 0.000 0.420 85 G N 2.785 111.685 108.800 0.167 0.000 2.335 85 G HA2 0.536 4.496 3.960 -0.000 0.000 0.316 85 G HA3 0.536 4.496 3.960 -0.000 0.000 0.316 85 G C -0.697 174.295 174.900 0.153 0.000 1.129 85 G CA -0.306 44.860 45.100 0.111 0.000 0.899 85 G HN 0.307 nan 8.290 nan 0.000 0.448 86 V N 5.013 124.988 119.914 0.103 0.000 2.334 86 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 86 V C -2.122 174.004 176.094 0.053 0.000 1.016 86 V CA -1.708 60.645 62.300 0.087 0.000 0.832 86 V CB 1.925 33.773 31.823 0.042 0.000 0.999 86 V HN 0.593 nan 8.190 nan 0.000 0.439 87 P HA 0.213 nan 4.420 nan 0.000 0.276 87 P C -0.393 176.920 177.300 0.022 0.000 1.264 87 P CA -0.027 63.091 63.100 0.031 0.000 0.769 87 P CB 0.870 32.585 31.700 0.025 0.000 0.840 88 V N 4.820 124.745 119.914 0.018 0.000 2.546 88 V HA 0.141 4.261 4.120 -0.000 0.000 0.284 88 V C 0.967 177.067 176.094 0.010 0.000 1.050 88 V CA -0.545 61.763 62.300 0.012 0.000 0.981 88 V CB 0.907 32.739 31.823 0.015 0.000 0.990 88 V HN 0.471 nan 8.190 nan 0.000 0.474 89 K N 3.760 124.164 120.400 0.006 0.000 2.402 89 K HA 0.115 4.435 4.320 -0.000 0.000 0.285 89 K C 0.450 177.053 176.600 0.005 0.000 1.054 89 K CA -0.146 56.144 56.287 0.005 0.000 1.001 89 K CB 0.311 32.812 32.500 0.001 0.000 0.946 89 K HN 0.885 nan 8.250 nan 0.000 0.473 90 S N 2.407 118.110 115.700 0.005 0.000 2.565 90 S HA 0.016 4.486 4.470 -0.000 0.000 0.276 90 S C 1.236 175.837 174.600 0.003 0.000 1.326 90 S CA -0.352 57.850 58.200 0.004 0.000 1.045 90 S CB 1.611 64.812 63.200 0.002 0.000 0.918 90 S HN 0.679 nan 8.310 nan 0.000 0.505 91 S N 2.002 117.703 115.700 0.002 0.000 2.383 91 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 91 S C 1.945 176.546 174.600 0.001 0.000 1.026 91 S CA 1.197 59.398 58.200 0.002 0.000 0.981 91 S CB -1.519 61.682 63.200 0.002 0.000 0.818 91 S HN 0.979 nan 8.310 nan 0.000 0.472 92 T N 1.000 115.554 114.554 -0.000 0.000 2.735 92 T HA 0.178 4.528 4.350 -0.000 0.000 0.256 92 T C 1.447 176.147 174.700 0.000 0.000 1.042 92 T CA 0.687 62.786 62.100 -0.001 0.000 1.147 92 T CB -0.649 68.218 68.868 -0.002 0.000 0.865 92 T HN 0.368 nan 8.240 nan 0.000 0.421 93 L N 1.325 122.548 121.223 0.001 0.000 2.872 93 L HA 0.377 4.717 4.340 -0.000 0.000 0.245 93 L C 0.021 176.893 176.870 0.003 0.000 1.211 93 L CA -0.303 54.538 54.840 0.002 0.000 1.013 93 L CB -0.413 41.647 42.059 0.002 0.000 1.326 93 L HN 0.259 nan 8.230 nan 0.000 0.525 94 N N 1.224 119.926 118.700 0.003 0.000 2.725 94 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 94 N C 1.146 176.658 175.510 0.004 0.000 1.103 94 N CA 1.132 54.184 53.050 0.003 0.000 0.707 94 N CB -1.229 37.260 38.487 0.003 0.000 1.043 94 N HN 0.670 nan 8.380 nan 0.000 0.553 95 G N -0.978 107.825 108.800 0.005 0.000 2.159 95 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.256 95 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.256 95 G C 0.847 175.752 174.900 0.008 0.000 0.977 95 G CA 0.843 45.947 45.100 0.007 0.000 0.652 95 G HN 0.543 nan 8.290 nan 0.000 0.531 96 Q N 0.092 119.896 119.800 0.006 0.000 2.079 96 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 96 Q C 2.399 178.404 176.000 0.009 0.000 0.974 96 Q CA 1.759 57.566 55.803 0.006 0.000 0.840 96 Q CB -0.169 28.571 28.738 0.004 0.000 0.898 96 Q HN 0.760 nan 8.270 nan 0.000 0.430 97 D N 0.192 120.598 120.400 0.011 0.000 2.097 97 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 97 D C 1.780 178.094 176.300 0.023 0.000 0.989 97 D CA 1.688 55.698 54.000 0.016 0.000 0.827 97 D CB -0.660 40.147 40.800 0.012 0.000 0.966 97 D HN -0.012 nan 8.370 nan 0.000 0.456 98 S N 0.424 116.135 115.700 0.018 0.000 2.359 98 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 98 S C 1.863 176.478 174.600 0.025 0.000 1.035 98 S CA 1.087 59.301 58.200 0.023 0.000 1.018 98 S CB -0.560 62.651 63.200 0.018 0.000 0.876 98 S HN 0.284 nan 8.310 nan 0.000 0.448 99 L N 1.737 122.970 121.223 0.016 0.000 2.017 99 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 99 L C 2.001 178.875 176.870 0.006 0.000 1.073 99 L CA 1.621 56.465 54.840 0.007 0.000 0.745 99 L CB -0.633 41.427 42.059 0.001 0.000 0.894 99 L HN 0.274 nan 8.230 nan 0.000 0.432 100 L N -1.211 120.019 121.223 0.012 0.000 2.093 100 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 100 L C 2.422 179.308 176.870 0.026 0.000 1.085 100 L CA 1.150 55.997 54.840 0.012 0.000 0.755 100 L CB -0.655 41.412 42.059 0.013 0.000 0.904 100 L HN 0.210 nan 8.230 nan 0.000 0.435 101 S N -0.038 115.690 115.700 0.047 0.000 2.419 101 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 101 S C 1.864 176.510 174.600 0.078 0.000 1.016 101 S CA 1.164 59.416 58.200 0.086 0.000 0.974 101 S CB -0.118 63.157 63.200 0.125 0.000 0.786 101 S HN 0.320 nan 8.310 nan 0.000 0.492 102 I N -0.537 120.062 120.570 0.047 0.000 2.556 102 I HA 0.044 4.214 4.170 -0.000 0.000 0.251 102 I C 2.188 178.304 176.117 -0.002 0.000 1.105 102 I CA 0.450 61.768 61.300 0.029 0.000 1.436 102 I CB -0.204 37.811 38.000 0.025 0.000 1.139 102 I HN 0.123 nan 8.210 nan 0.000 0.438 103 V N 0.511 120.414 119.914 -0.018 0.000 2.591 103 V HA -0.051 4.069 4.120 -0.000 0.000 0.249 103 V C 1.421 177.493 176.094 -0.035 0.000 1.053 103 V CA 1.107 63.379 62.300 -0.046 0.000 1.068 103 V CB -0.155 31.632 31.823 -0.060 0.000 0.689 103 V HN 0.292 nan 8.190 nan 0.000 0.462 107 A N -0.150 122.663 122.820 -0.011 0.000 2.566 107 A HA 0.460 4.780 4.320 -0.000 0.000 0.245 107 A C 1.241 178.819 177.584 -0.009 0.000 1.056 107 A CA 1.743 53.773 52.037 -0.011 0.000 0.757 107 A CB -0.931 18.064 19.000 -0.009 0.000 0.979 107 A HN 1.590 nan 8.150 nan 0.000 0.508 108 G N 1.266 110.060 108.800 -0.009 0.000 3.134 108 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.195 108 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.195 108 G C -0.148 174.747 174.900 -0.008 0.000 1.054 108 G CA 0.062 45.157 45.100 -0.007 0.000 0.828 108 G HN 0.803 nan 8.290 nan 0.000 0.462 109 I N 2.945 123.510 120.570 -0.008 0.000 2.493 109 I HA 0.407 4.577 4.170 -0.000 0.000 0.279 109 I C -2.517 173.595 176.117 -0.008 0.000 1.045 109 I CA -2.094 59.202 61.300 -0.007 0.000 1.106 109 I CB 0.966 38.961 38.000 -0.007 0.000 1.216 109 I HN -0.028 nan 8.210 nan 0.000 0.459 110 P HA 0.549 nan 4.420 nan 0.000 0.284 110 P C -0.723 176.570 177.300 -0.013 0.000 1.258 110 P CA -0.548 62.544 63.100 -0.015 0.000 0.824 110 P CB 1.862 33.554 31.700 -0.013 0.000 1.038 111 V N 1.236 121.133 119.914 -0.029 0.000 2.531 111 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 111 V C -0.022 176.018 176.094 -0.091 0.000 1.034 111 V CA -0.991 61.291 62.300 -0.030 0.000 0.865 111 V CB 1.661 33.477 31.823 -0.012 0.000 0.995 111 V HN 0.752 nan 8.190 nan 0.000 0.424 112 A N 3.678 126.430 122.820 -0.113 0.000 2.350 112 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 112 A C 0.426 177.768 177.584 -0.403 0.000 1.231 112 A CA -0.027 51.827 52.037 -0.304 0.000 0.883 112 A CB -0.173 18.638 19.000 -0.315 0.000 1.133 112 A HN 0.779 nan 8.150 nan 0.000 0.533 113 T N 2.908 117.141 114.554 -0.536 0.000 2.824 113 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 113 T C -0.513 173.736 174.700 -0.752 0.000 0.995 113 T CA 0.062 61.910 62.100 -0.419 0.000 1.009 113 T CB 0.556 69.299 68.868 -0.208 0.000 0.955 113 T HN 0.369 nan 8.240 nan 0.000 0.452 114 F N 0.699 120.589 119.950 -0.099 0.000 2.613 114 F HA 0.699 5.226 4.527 -0.000 0.000 0.342 114 F C 0.891 176.660 175.800 -0.051 0.000 1.066 114 F CA -1.478 56.472 58.000 -0.084 0.000 1.002 114 F CB 0.712 39.660 39.000 -0.087 0.000 1.319 114 F HN 0.651 nan 8.300 nan 0.000 0.495 115 A N 0.885 123.796 122.820 0.152 0.000 2.577 115 A HA 0.205 4.525 4.320 -0.000 0.000 0.233 115 A C -0.038 177.582 177.584 0.060 0.000 1.076 115 A CA -0.186 51.895 52.037 0.074 0.000 0.767 115 A CB -0.423 18.617 19.000 0.067 0.000 1.017 115 A HN 0.610 nan 8.150 nan 0.000 0.511 116 I N 1.717 122.307 120.570 0.033 0.000 2.683 116 I HA 0.382 4.552 4.170 -0.000 0.000 0.286 116 I C 1.254 177.381 176.117 0.017 0.000 1.175 116 I CA 1.718 63.031 61.300 0.023 0.000 1.429 116 I CB -0.396 37.613 38.000 0.014 0.000 1.371 116 I HN 1.197 nan 8.210 nan 0.000 0.569 120 G N 0.504 109.319 108.800 0.024 0.000 2.408 120 G HA2 0.184 4.144 3.960 -0.000 0.000 0.217 120 G HA3 0.184 4.144 3.960 -0.000 0.000 0.217 120 G C 1.682 176.549 174.900 -0.054 0.000 1.150 120 G CA 1.840 46.976 45.100 0.060 0.000 0.776 120 G HN 1.252 nan 8.290 nan 0.000 0.542 121 A N 1.215 123.996 122.820 -0.066 0.000 1.873 121 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 121 A C 2.298 179.780 177.584 -0.170 0.000 1.193 121 A CA 2.224 54.191 52.037 -0.117 0.000 0.629 121 A CB -0.497 18.438 19.000 -0.109 0.000 0.826 121 A HN 0.375 nan 8.150 nan 0.000 0.447 122 K N -0.577 119.739 120.400 -0.140 0.000 2.032 122 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 122 K C 1.914 178.393 176.600 -0.203 0.000 1.048 122 K CA 1.574 57.770 56.287 -0.151 0.000 0.927 122 K CB -0.250 32.202 32.500 -0.080 0.000 0.712 122 K HN 0.393 nan 8.250 nan 0.000 0.441 123 N N 0.589 119.174 118.700 -0.192 0.000 2.223 123 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 123 N C 1.598 176.758 175.510 -0.583 0.000 1.016 123 N CA 1.250 54.151 53.050 -0.248 0.000 0.863 123 N CB -0.299 38.145 38.487 -0.071 0.000 0.983 123 N HN 0.217 nan 8.380 nan 0.000 0.429 124 A N 0.810 123.162 122.820 -0.779 0.000 1.902 124 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 124 A C 2.339 179.694 177.584 -0.382 0.000 1.181 124 A CA 1.977 53.504 52.037 -0.851 0.000 0.623 124 A CB -0.872 17.808 19.000 -0.532 0.000 0.818 124 A HN 0.310 nan 8.150 nan 0.000 0.443 125 A N -0.463 122.181 122.820 -0.294 0.000 1.902 125 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 125 A C 2.170 179.621 177.584 -0.222 0.000 1.181 125 A CA 1.491 53.389 52.037 -0.231 0.000 0.623 125 A CB -0.552 18.299 19.000 -0.248 0.000 0.818 125 A HN 0.469 nan 8.150 nan 0.000 0.443 126 L N -2.386 118.681 121.223 -0.259 0.000 2.109 126 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 126 L C 2.420 179.218 176.870 -0.120 0.000 1.086 126 L CA 1.229 55.920 54.840 -0.248 0.000 0.760 126 L CB -0.404 41.492 42.059 -0.272 0.000 0.910 126 L HN 0.501 nan 8.230 nan 0.000 0.437 127 F N 0.571 120.381 119.950 -0.234 0.000 2.186 127 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 127 F C 2.429 178.187 175.800 -0.070 0.000 1.090 127 F CA 1.164 59.099 58.000 -0.109 0.000 1.307 127 F CB -0.103 38.858 39.000 -0.065 0.000 1.019 127 F HN -0.001 nan 8.300 nan 0.000 0.489 128 A N 0.401 123.242 122.820 0.035 0.000 1.902 128 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 128 A C 2.415 179.949 177.584 -0.083 0.000 1.181 128 A CA 1.694 53.730 52.037 -0.002 0.000 0.623 128 A CB -1.560 17.443 19.000 0.005 0.000 0.818 128 A HN 0.471 nan 8.150 nan 0.000 0.443 129 A N 0.456 123.211 122.820 -0.109 0.000 1.917 129 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 129 A C 2.525 180.033 177.584 -0.126 0.000 1.182 129 A CA 2.748 54.718 52.037 -0.111 0.000 0.633 129 A CB -1.059 17.857 19.000 -0.139 0.000 0.819 129 A HN 1.113 nan 8.150 nan 0.000 0.448 130 S N -0.521 115.060 115.700 -0.198 0.000 2.428 130 S HA -0.003 4.467 4.470 -0.000 0.000 0.230 130 S C 1.825 176.276 174.600 -0.249 0.000 1.014 130 S CA 1.090 59.153 58.200 -0.229 0.000 0.957 130 S CB -0.632 62.385 63.200 -0.305 0.000 0.784 130 S HN 0.482 nan 8.310 nan 0.000 0.499 131 I N 1.122 121.521 120.570 -0.286 0.000 2.202 131 I HA -0.078 4.092 4.170 -0.000 0.000 0.242 131 I C 2.221 178.307 176.117 -0.050 0.000 1.091 131 I CA 1.226 62.425 61.300 -0.168 0.000 1.368 131 I CB -0.234 37.698 38.000 -0.114 0.000 1.058 131 I HN 0.283 nan 8.210 nan 0.000 0.410 132 L N 0.400 121.597 121.223 -0.043 0.000 2.418 132 L HA -0.114 4.226 4.340 -0.000 0.000 0.218 132 L C 2.631 179.504 176.870 0.005 0.000 1.125 132 L CA 0.464 55.301 54.840 -0.005 0.000 0.835 132 L CB -0.479 41.575 42.059 -0.009 0.000 0.953 132 L HN 0.386 nan 8.230 nan 0.000 0.454 133 Q N -0.272 119.526 119.800 -0.003 0.000 2.226 133 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 133 Q C 1.999 178.025 176.000 0.044 0.000 0.975 133 Q CA 1.765 57.574 55.803 0.009 0.000 0.866 133 Q CB -0.668 28.068 28.738 -0.003 0.000 0.915 133 Q HN 0.586 nan 8.270 nan 0.000 0.440 134 H N -0.290 118.755 119.070 -0.042 0.000 2.489 134 H HA -0.071 4.485 4.556 -0.000 0.000 0.295 134 H C 0.655 175.970 175.328 -0.022 0.000 1.082 134 H CA 1.476 57.505 56.048 -0.032 0.000 1.295 134 H CB 0.574 30.314 29.762 -0.036 0.000 1.380 134 H HN 0.372 nan 8.280 nan 0.000 0.548 135 T N -0.549 113.937 114.554 -0.113 0.000 3.231 135 T HA 0.096 4.446 4.350 -0.000 0.000 0.292 135 T C -1.212 173.442 174.700 -0.077 0.000 1.001 135 T CA -0.364 61.643 62.100 -0.156 0.000 0.920 135 T CB 0.107 68.900 68.868 -0.125 0.000 1.140 135 T HN 0.301 nan 8.240 nan 0.000 0.525 136 D N 0.671 121.042 120.400 -0.048 0.000 2.738 136 D HA 0.214 4.854 4.640 -0.000 0.000 0.218 136 D C 0.441 176.730 176.300 -0.018 0.000 1.345 136 D CA -0.550 53.433 54.000 -0.029 0.000 0.943 136 D CB 0.928 41.717 40.800 -0.017 0.000 1.514 136 D HN -0.031 nan 8.370 nan 0.000 0.585 137 I N 3.139 123.699 120.570 -0.016 0.000 3.059 137 I HA -0.028 4.142 4.170 -0.000 0.000 0.270 137 I C 1.355 177.472 176.117 -0.001 0.000 1.238 137 I CA 0.417 61.712 61.300 -0.008 0.000 1.478 137 I CB -0.338 37.657 38.000 -0.009 0.000 1.097 137 I HN 0.404 nan 8.210 nan 0.000 0.455 138 N N 0.819 119.519 118.700 -0.001 0.000 2.270 138 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 138 N C 1.883 177.398 175.510 0.008 0.000 1.016 138 N CA 1.156 54.209 53.050 0.005 0.000 0.870 138 N CB 0.149 38.639 38.487 0.005 0.000 0.979 138 N HN 0.362 nan 8.380 nan 0.000 0.431 139 I N 1.138 121.710 120.570 0.002 0.000 2.286 139 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 139 I C 2.399 178.516 176.117 0.000 0.000 1.104 139 I CA 0.588 61.887 61.300 -0.001 0.000 1.397 139 I CB -0.236 37.759 38.000 -0.008 0.000 1.072 139 I HN 0.015 nan 8.210 nan 0.000 0.417 140 A N 0.920 123.742 122.820 0.003 0.000 1.877 140 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 140 A C 2.336 179.931 177.584 0.018 0.000 1.186 140 A CA 2.050 54.092 52.037 0.009 0.000 0.620 140 A CB -0.555 18.451 19.000 0.010 0.000 0.822 140 A HN 0.289 nan 8.150 nan 0.000 0.443 141 K N -0.392 120.019 120.400 0.017 0.000 2.020 141 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 141 K C 2.136 178.758 176.600 0.036 0.000 1.050 141 K CA 1.566 57.867 56.287 0.024 0.000 0.929 141 K CB -0.388 32.124 32.500 0.019 0.000 0.714 141 K HN 0.380 nan 8.250 nan 0.000 0.443 142 A N 0.555 123.396 122.820 0.035 0.000 1.972 142 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 142 A C 2.025 179.658 177.584 0.081 0.000 1.169 142 A CA 1.436 53.504 52.037 0.051 0.000 0.635 142 A CB -0.531 18.490 19.000 0.035 0.000 0.810 142 A HN 0.384 nan 8.150 nan 0.000 0.446 143 L N -0.578 120.677 121.223 0.054 0.000 2.068 143 L HA 0.132 4.472 4.340 -0.000 0.000 0.204 143 L C 2.672 179.615 176.870 0.122 0.000 1.076 143 L CA 1.959 56.839 54.840 0.066 0.000 0.753 143 L CB -0.939 41.120 42.059 -0.001 0.000 0.910 143 L HN 0.312 nan 8.230 nan 0.000 0.439 144 A N -0.207 122.659 122.820 0.077 0.000 1.884 144 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 144 A C 2.262 179.896 177.584 0.083 0.000 1.197 144 A CA 2.177 54.256 52.037 0.070 0.000 0.637 144 A CB -1.013 18.013 19.000 0.045 0.000 0.827 144 A HN 0.599 nan 8.150 nan 0.000 0.450 145 E N -0.822 119.426 120.200 0.080 0.000 2.118 145 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 145 E C 1.651 178.301 176.600 0.083 0.000 0.992 145 E CA 1.712 58.153 56.400 0.068 0.000 0.804 145 E CB -0.555 29.180 29.700 0.059 0.000 0.741 145 E HN 0.583 nan 8.360 nan 0.000 0.458 146 F N 0.897 120.844 119.950 -0.005 0.000 2.075 146 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 146 F C 2.267 178.065 175.800 -0.003 0.000 1.113 146 F CA 1.995 59.988 58.000 -0.011 0.000 1.218 146 F CB -0.177 38.813 39.000 -0.017 0.000 0.984 146 F HN -0.068 nan 8.300 nan 0.000 0.472 147 R N 0.168 120.807 120.500 0.231 0.000 2.081 147 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 147 R C 2.503 178.809 176.300 0.010 0.000 1.131 147 R CA 1.176 57.349 56.100 0.122 0.000 0.960 147 R CB -0.881 29.513 30.300 0.157 0.000 0.856 147 R HN 0.417 nan 8.270 nan 0.000 0.436 148 A N 1.117 123.948 122.820 0.018 0.000 1.892 148 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 148 A C 2.051 179.616 177.584 -0.032 0.000 1.188 148 A CA 1.660 53.697 52.037 0.001 0.000 0.631 148 A CB -0.506 18.501 19.000 0.011 0.000 0.822 148 A HN 0.382 nan 8.150 nan 0.000 0.447 149 E N -0.307 119.844 120.200 -0.082 0.000 2.106 149 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 149 E C 2.375 178.902 176.600 -0.120 0.000 0.984 149 E CA 1.329 57.664 56.400 -0.107 0.000 0.806 149 E CB -0.164 29.434 29.700 -0.170 0.000 0.750 149 E HN 0.909 nan 8.360 nan 0.000 0.458 150 Q N -0.372 119.286 119.800 -0.236 0.000 2.119 150 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 150 Q C 1.937 177.943 176.000 0.009 0.000 0.972 150 Q CA 1.804 57.505 55.803 -0.169 0.000 0.847 150 Q CB -0.394 28.174 28.738 -0.282 0.000 0.903 150 Q HN 0.032 nan 8.270 nan 0.000 0.433 151 T N 1.159 115.710 114.554 -0.005 0.000 2.708 151 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 151 T C 1.761 176.478 174.700 0.029 0.000 1.037 151 T CA 1.600 63.712 62.100 0.020 0.000 1.146 151 T CB -0.246 68.631 68.868 0.014 0.000 0.865 151 T HN 0.409 nan 8.240 nan 0.000 0.435 152 R N -0.046 120.472 120.500 0.029 0.000 2.091 152 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 152 R C 2.179 178.516 176.300 0.061 0.000 1.136 152 R CA 1.410 57.530 56.100 0.033 0.000 0.959 152 R CB -0.591 29.726 30.300 0.029 0.000 0.856 152 R HN 0.326 nan 8.270 nan 0.000 0.437 153 F N 0.669 120.580 119.950 -0.065 0.000 2.120 153 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 153 F C 1.924 177.697 175.800 -0.044 0.000 1.095 153 F CA 1.640 59.604 58.000 -0.060 0.000 1.249 153 F CB -0.414 38.537 39.000 -0.082 0.000 0.995 153 F HN -0.136 nan 8.300 nan 0.000 0.480 154 V N 0.285 120.168 119.914 -0.053 0.000 2.379 154 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 154 V C 2.439 178.451 176.094 -0.137 0.000 1.044 154 V CA 1.679 63.900 62.300 -0.132 0.000 1.036 154 V CB -0.598 31.214 31.823 -0.018 0.000 0.664 154 V HN 0.323 nan 8.190 nan 0.000 0.453 155 L N -0.258 120.918 121.223 -0.078 0.000 2.275 155 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 155 L C 2.387 179.204 176.870 -0.087 0.000 1.119 155 L CA 1.357 56.158 54.840 -0.065 0.000 0.790 155 L CB -0.588 41.451 42.059 -0.033 0.000 0.919 155 L HN 0.424 nan 8.230 nan 0.000 0.443 156 E N -0.046 120.081 120.200 -0.121 0.000 2.285 156 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 156 E C 0.190 176.695 176.600 -0.159 0.000 0.997 156 E CA 0.413 56.740 56.400 -0.122 0.000 0.845 156 E CB 0.173 29.805 29.700 -0.114 0.000 0.782 156 E HN 0.395 nan 8.360 nan 0.000 0.491 157 N N 0.928 119.492 118.700 -0.228 0.000 2.918 157 N HA 0.099 4.839 4.740 -0.000 0.000 0.270 157 N C -1.989 173.427 175.510 -0.157 0.000 1.536 157 N CA -0.770 52.149 53.050 -0.218 0.000 0.877 157 N CB 1.299 39.573 38.487 -0.356 0.000 1.190 157 N HN 0.118 nan 8.380 nan 0.000 0.492 158 P HA 0.047 nan 4.420 nan 0.000 0.218 158 P C 0.008 177.271 177.300 -0.061 0.000 1.151 158 P CA 0.668 63.722 63.100 -0.076 0.000 0.850 158 P CB 0.734 32.399 31.700 -0.058 0.000 0.801 159 D N 1.249 121.616 120.400 -0.055 0.000 2.347 159 D HA 0.118 4.758 4.640 -0.000 0.000 0.235 159 D C -1.198 175.073 176.300 -0.048 0.000 1.149 159 D CA -1.767 52.208 54.000 -0.043 0.000 0.850 159 D CB 1.345 42.124 40.800 -0.035 0.000 1.061 159 D HN 0.070 nan 8.370 nan 0.000 0.487 160 P HA 0.005 nan 4.420 nan 0.000 0.233 160 P C 0.479 177.761 177.300 -0.030 0.000 1.167 160 P CA 0.136 63.211 63.100 -0.040 0.000 0.770 160 P CB 0.737 32.417 31.700 -0.032 0.000 0.837 161 R N 0.000 120.485 120.500 -0.025 0.000 2.786 161 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 161 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 161 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535