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 2gid_1_J DATA FIRST_RESID 28 DATA SEQUENCE SLPKFEIHDV RDDPAEGTXT RVAVDGKLLL ISQYPQLGPR KVDPNDLSPQ DATA SEQUENCE FDADRRISVR LRHVDLAYLV GVCKERVPRH RXETKAYTLD FEKSAQGYHL DATA SEQUENCE HGKVHRVASQ RXEDWSVKFD NHFAVTLEHF LESALDESFG FRQHYA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.635 174.600 0.058 0.000 1.055 28 S CA 0.000 58.229 58.200 0.048 0.000 1.107 28 S CB 0.000 63.232 63.200 0.053 0.000 0.593 29 L N 1.850 123.110 121.223 0.062 0.000 2.485 29 L HA 0.370 4.710 4.340 0.000 0.000 0.275 29 L C -2.150 174.791 176.870 0.118 0.000 1.207 29 L CA -1.497 53.388 54.840 0.075 0.000 0.855 29 L CB -0.395 41.707 42.059 0.072 0.000 1.114 29 L HN 0.436 nan 8.230 nan 0.000 0.485 30 P HA 0.180 nan 4.420 nan 0.000 0.271 30 P C -1.046 176.519 177.300 0.440 0.000 1.216 30 P CA -0.151 63.087 63.100 0.230 0.000 0.776 30 P CB 0.762 32.535 31.700 0.121 0.000 0.881 31 K N 1.616 122.295 120.400 0.466 0.000 2.580 31 K HA 0.790 5.110 4.320 0.000 0.000 0.288 31 K C -1.574 175.157 176.600 0.219 0.000 1.041 31 K CA -0.996 55.456 56.287 0.275 0.000 0.855 31 K CB 1.380 33.946 32.500 0.109 0.000 1.543 31 K HN 0.366 nan 8.250 nan 0.000 0.388 32 F N -1.284 118.564 119.950 -0.170 0.000 2.652 32 F HA 0.492 5.019 4.527 0.000 0.000 0.320 32 F C -1.707 174.068 175.800 -0.042 0.000 1.115 32 F CA -0.657 57.297 58.000 -0.077 0.000 1.053 32 F CB 1.680 40.627 39.000 -0.088 0.000 1.297 32 F HN 0.583 nan 8.300 nan 0.000 0.471 33 E N 4.033 124.313 120.200 0.134 0.000 2.249 33 E HA 0.701 5.051 4.350 0.000 0.000 0.263 33 E C -0.994 175.674 176.600 0.113 0.000 0.950 33 E CA -1.247 55.177 56.400 0.040 0.000 0.827 33 E CB 3.059 32.849 29.700 0.151 0.000 1.220 33 E HN 0.677 nan 8.360 nan 0.000 0.411 34 I N 2.166 122.717 120.570 -0.032 0.000 2.698 34 I HA 0.183 4.353 4.170 0.000 0.000 0.276 34 I C -0.255 175.845 176.117 -0.030 0.000 1.166 34 I CA -0.395 60.782 61.300 -0.205 0.000 1.101 34 I CB 0.408 38.040 38.000 -0.612 0.000 1.305 34 I HN 0.369 nan 8.210 nan 0.000 0.526 35 H N 3.402 122.412 119.070 -0.101 0.000 2.679 35 H HA 0.190 4.746 4.556 0.000 0.000 0.369 35 H C -0.589 174.742 175.328 0.005 0.000 1.178 35 H CA -0.081 55.932 56.048 -0.059 0.000 1.419 35 H CB 1.402 31.203 29.762 0.066 0.000 1.458 35 H HN 0.443 nan 8.280 nan 0.000 0.605 36 D N 1.559 122.077 120.400 0.197 0.000 2.881 36 D HA 0.074 4.714 4.640 0.000 0.000 0.238 36 D C -1.200 175.216 176.300 0.194 0.000 1.368 36 D CA -0.324 53.761 54.000 0.142 0.000 0.871 36 D CB 0.108 40.937 40.800 0.049 0.000 1.516 36 D HN 0.370 nan 8.370 nan 0.000 0.544 37 V N 0.505 120.548 119.914 0.215 0.000 2.644 37 V HA 0.808 4.928 4.120 0.000 0.000 0.295 37 V C 0.100 176.243 176.094 0.082 0.000 1.053 37 V CA -0.298 62.096 62.300 0.156 0.000 0.987 37 V CB 1.630 33.504 31.823 0.084 0.000 1.006 37 V HN 0.350 nan 8.190 nan 0.000 0.472 38 R N 1.904 122.434 120.500 0.050 0.000 2.885 38 R HA 0.454 4.794 4.340 0.000 0.000 0.260 38 R C -0.056 176.252 176.300 0.013 0.000 1.107 38 R CA -0.731 55.388 56.100 0.032 0.000 0.978 38 R CB 1.000 31.321 30.300 0.034 0.000 1.227 38 R HN 0.689 nan 8.270 nan 0.000 0.473 39 D N 0.339 120.746 120.400 0.011 0.000 2.219 39 D HA -0.103 4.537 4.640 0.000 0.000 0.205 39 D C -0.022 176.280 176.300 0.004 0.000 0.970 39 D CA 1.459 55.461 54.000 0.004 0.000 0.851 39 D CB 0.088 40.891 40.800 0.005 0.000 0.943 39 D HN 0.286 nan 8.370 nan 0.000 0.488 40 D N -0.657 119.748 120.400 0.009 0.000 2.540 40 D HA 0.136 4.776 4.640 0.000 0.000 0.251 40 D C -1.882 174.427 176.300 0.015 0.000 1.159 40 D CA -2.389 51.617 54.000 0.010 0.000 0.974 40 D CB 0.913 41.719 40.800 0.011 0.000 0.996 40 D HN -0.148 nan 8.370 nan 0.000 0.512 41 P HA -0.216 nan 4.420 nan 0.000 0.221 41 P C 0.524 177.841 177.300 0.030 0.000 1.149 41 P CA 1.101 64.206 63.100 0.008 0.000 0.824 41 P CB 0.194 31.888 31.700 -0.010 0.000 0.763 42 A N -1.156 121.682 122.820 0.030 0.000 2.412 42 A HA 0.067 4.387 4.320 0.000 0.000 0.253 42 A C 1.094 178.707 177.584 0.047 0.000 1.334 42 A CA 0.352 52.413 52.037 0.039 0.000 0.929 42 A CB -0.629 18.389 19.000 0.029 0.000 0.983 42 A HN 0.207 nan 8.150 nan 0.000 0.508 43 E N -1.135 119.098 120.200 0.054 0.000 2.703 43 E HA 0.129 4.479 4.350 0.000 0.000 0.214 43 E C 0.902 177.547 176.600 0.076 0.000 0.944 43 E CA -0.037 56.395 56.400 0.053 0.000 1.299 43 E CB 0.559 30.278 29.700 0.033 0.000 1.189 43 E HN 0.471 nan 8.360 nan 0.000 0.597 44 G N 1.402 110.266 108.800 0.107 0.000 2.594 44 G HA2 0.411 4.371 3.960 0.000 0.000 0.243 44 G HA3 0.411 4.371 3.960 0.000 0.000 0.243 44 G C 0.097 175.127 174.900 0.217 0.000 1.229 44 G CA 0.628 45.837 45.100 0.183 0.000 0.843 44 G HN 0.050 nan 8.290 nan 0.000 0.578 48 R N 1.021 121.456 120.500 -0.108 0.000 2.792 48 R HA 0.563 4.903 4.340 0.000 0.000 0.285 48 R C -2.191 173.947 176.300 -0.271 0.000 1.207 48 R CA -0.404 55.572 56.100 -0.207 0.000 1.091 48 R CB 0.730 30.980 30.300 -0.082 0.000 1.263 48 R HN 0.481 nan 8.270 nan 0.000 0.403 49 V N 3.433 122.985 119.914 -0.604 0.000 2.567 49 V HA 0.929 5.049 4.120 0.000 0.000 0.289 49 V C 0.230 176.081 176.094 -0.406 0.000 1.049 49 V CA 0.342 62.313 62.300 -0.549 0.000 0.969 49 V CB 1.291 32.553 31.823 -0.934 0.000 0.995 49 V HN 0.971 nan 8.190 nan 0.000 0.471 50 A N 3.786 126.581 122.820 -0.041 0.000 2.536 50 A HA 0.913 5.233 4.320 0.000 0.000 0.293 50 A C -1.323 176.421 177.584 0.268 0.000 1.119 50 A CA -0.404 51.761 52.037 0.215 0.000 0.654 50 A CB 2.015 21.076 19.000 0.101 0.000 1.291 50 A HN 1.533 nan 8.150 nan 0.000 0.439 51 V N 0.517 120.564 119.914 0.222 0.000 2.882 51 V HA 0.578 4.698 4.120 0.000 0.000 0.295 51 V C -2.347 173.776 176.094 0.048 0.000 1.273 51 V CA -0.421 61.940 62.300 0.102 0.000 0.949 51 V CB 1.906 33.755 31.823 0.044 0.000 1.071 51 V HN 1.043 nan 8.190 nan 0.000 0.432 52 D N 4.570 124.984 120.400 0.023 0.000 2.440 52 D HA 0.592 5.232 4.640 0.000 0.000 0.239 52 D C 0.916 177.207 176.300 -0.015 0.000 1.084 52 D CA 1.073 55.078 54.000 0.007 0.000 0.843 52 D CB 1.732 42.539 40.800 0.011 0.000 1.097 52 D HN 1.323 nan 8.370 nan 0.000 0.531 53 G N 5.677 114.456 108.800 -0.035 0.000 4.011 53 G HA2 -0.366 3.594 3.960 0.000 0.000 0.348 53 G HA3 -0.366 3.594 3.960 0.000 0.000 0.348 53 G C 0.655 175.511 174.900 -0.074 0.000 1.310 53 G CA 1.007 46.069 45.100 -0.063 0.000 1.056 53 G HN 0.575 nan 8.290 nan 0.000 0.728 54 K N -0.096 120.280 120.400 -0.041 0.000 2.619 54 K HA 0.512 4.832 4.320 0.000 0.000 0.201 54 K C -0.347 176.288 176.600 0.059 0.000 1.090 54 K CA -0.227 56.087 56.287 0.044 0.000 1.063 54 K CB 1.014 33.524 32.500 0.016 0.000 0.810 54 K HN 0.316 nan 8.250 nan 0.000 0.506 55 L N 2.226 123.460 121.223 0.019 0.000 2.318 55 L HA 0.403 4.743 4.340 0.000 0.000 0.277 55 L C -0.422 176.460 176.870 0.021 0.000 1.008 55 L CA -0.699 54.155 54.840 0.023 0.000 0.846 55 L CB 1.302 43.372 42.059 0.019 0.000 1.220 55 L HN 0.032 nan 8.230 nan 0.000 0.423 56 L N 5.034 126.264 121.223 0.013 0.000 2.360 56 L HA 0.287 4.627 4.340 0.000 0.000 0.276 56 L C -0.236 176.634 176.870 -0.001 0.000 1.121 56 L CA -0.175 54.676 54.840 0.018 0.000 0.845 56 L CB 0.849 42.899 42.059 -0.016 0.000 1.143 56 L HN 0.555 nan 8.230 nan 0.000 0.452 57 L N 6.009 127.236 121.223 0.007 0.000 2.426 57 L HA 0.351 4.692 4.340 0.000 0.000 0.255 57 L C -0.090 176.748 176.870 -0.053 0.000 1.080 57 L CA -0.590 54.234 54.840 -0.027 0.000 0.960 57 L CB 0.737 42.791 42.059 -0.008 0.000 1.326 57 L HN 0.449 nan 8.230 nan 0.000 0.441 58 I N 2.265 122.791 120.570 -0.074 0.000 2.556 58 I HA 0.138 4.308 4.170 0.000 0.000 0.284 58 I C 0.631 176.681 176.117 -0.111 0.000 1.114 58 I CA 0.587 61.855 61.300 -0.054 0.000 1.418 58 I CB 1.147 39.150 38.000 0.005 0.000 1.394 58 I HN 0.563 nan 8.210 nan 0.000 0.552 59 S N 5.464 121.111 115.700 -0.088 0.000 2.605 59 S HA 0.443 4.913 4.470 0.000 0.000 0.279 59 S C -0.926 173.591 174.600 -0.138 0.000 1.166 59 S CA -0.991 57.097 58.200 -0.187 0.000 0.975 59 S CB 1.918 65.018 63.200 -0.166 0.000 1.111 59 S HN 0.642 nan 8.310 nan 0.000 0.465 60 Q N 1.346 120.998 119.800 -0.246 0.000 2.195 60 Q HA 0.721 5.061 4.340 0.000 0.000 0.250 60 Q C -1.883 173.931 176.000 -0.311 0.000 0.988 60 Q CA -0.821 54.922 55.803 -0.100 0.000 0.911 60 Q CB 1.180 29.985 28.738 0.111 0.000 1.258 60 Q HN 0.784 nan 8.270 nan 0.000 0.475 61 Y N 0.991 121.214 120.300 -0.128 0.000 2.396 61 Y HA 0.391 4.941 4.550 0.000 0.000 0.332 61 Y C -2.284 173.619 175.900 0.005 0.000 1.034 61 Y CA -2.092 55.950 58.100 -0.096 0.000 1.057 61 Y CB 2.092 40.446 38.460 -0.176 0.000 1.220 61 Y HN 0.597 nan 8.280 nan 0.000 0.440 62 P HA 0.091 nan 4.420 nan 0.000 0.278 62 P C -0.845 176.662 177.300 0.345 0.000 1.238 62 P CA -0.616 62.611 63.100 0.212 0.000 0.794 62 P CB 0.733 32.506 31.700 0.122 0.000 0.955 63 Q N 1.479 121.473 119.800 0.323 0.000 2.300 63 Q HA 0.133 4.473 4.340 0.000 0.000 0.280 63 Q C -0.833 175.195 176.000 0.047 0.000 1.033 63 Q CA -0.228 55.699 55.803 0.208 0.000 0.903 63 Q CB 0.232 29.026 28.738 0.094 0.000 1.195 63 Q HN 0.261 nan 8.270 nan 0.000 0.386 64 L N 5.553 126.734 121.223 -0.072 0.000 2.259 64 L HA 0.474 4.814 4.340 0.000 0.000 0.288 64 L C 0.238 177.052 176.870 -0.093 0.000 1.051 64 L CA 1.319 56.129 54.840 -0.050 0.000 0.824 64 L CB 0.278 42.315 42.059 -0.035 0.000 1.206 64 L HN 0.837 nan 8.230 nan 0.000 0.429 65 G N 5.196 113.964 108.800 -0.053 0.000 2.749 65 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 65 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 65 G C -2.738 172.119 174.900 -0.072 0.000 1.364 65 G CA -0.476 44.593 45.100 -0.053 0.000 0.888 65 G HN 0.592 nan 8.290 nan 0.000 0.566 66 P HA 0.328 nan 4.420 nan 0.000 0.275 66 P C 0.065 177.313 177.300 -0.087 0.000 1.266 66 P CA -0.478 62.586 63.100 -0.060 0.000 0.793 66 P CB 0.355 32.032 31.700 -0.039 0.000 1.074 67 R N 0.913 121.369 120.500 -0.074 0.000 2.484 67 R HA 0.090 4.430 4.340 0.000 0.000 0.293 67 R C 0.196 176.455 176.300 -0.068 0.000 1.023 67 R CA 0.046 56.097 56.100 -0.082 0.000 1.037 67 R CB -0.182 30.091 30.300 -0.045 0.000 0.951 67 R HN 0.400 nan 8.270 nan 0.000 0.418 68 K N 1.682 122.034 120.400 -0.081 0.000 2.484 68 K HA -0.029 4.291 4.320 0.000 0.000 0.280 68 K C 0.828 177.408 176.600 -0.034 0.000 1.013 68 K CA -0.213 56.040 56.287 -0.057 0.000 1.029 68 K CB 0.791 33.256 32.500 -0.058 0.000 0.902 68 K HN 0.364 nan 8.250 nan 0.000 0.481 69 V N 1.568 121.467 119.914 -0.025 0.000 2.672 69 V HA -0.092 4.028 4.120 0.000 0.000 0.242 69 V C 0.410 176.497 176.094 -0.011 0.000 1.059 69 V CA 0.716 63.007 62.300 -0.016 0.000 1.081 69 V CB -0.041 31.774 31.823 -0.014 0.000 0.752 69 V HN 0.781 nan 8.190 nan 0.000 0.472 70 D N 1.073 121.466 120.400 -0.012 0.000 2.346 70 D HA 0.128 4.768 4.640 0.000 0.000 0.260 70 D C -1.823 174.473 176.300 -0.005 0.000 1.252 70 D CA -1.591 52.404 54.000 -0.008 0.000 0.895 70 D CB 1.429 42.224 40.800 -0.008 0.000 1.097 70 D HN 0.133 nan 8.370 nan 0.000 0.489 71 P HA -0.079 nan 4.420 nan 0.000 0.231 71 P C -0.166 177.136 177.300 0.004 0.000 1.154 71 P CA 0.790 63.891 63.100 0.002 0.000 0.762 71 P CB 0.237 31.939 31.700 0.004 0.000 0.790 72 N N -2.327 116.374 118.700 0.001 0.000 2.181 72 N HA -0.018 4.722 4.740 0.000 0.000 0.207 72 N C 0.059 175.569 175.510 0.000 0.000 1.182 72 N CA -0.014 53.037 53.050 0.002 0.000 0.893 72 N CB -0.192 38.297 38.487 0.002 0.000 1.032 72 N HN -0.078 nan 8.380 nan 0.000 0.513 73 D N 1.411 121.808 120.400 -0.004 0.000 2.422 73 D HA -0.038 4.602 4.640 0.000 0.000 0.263 73 D C -0.309 175.987 176.300 -0.007 0.000 1.334 73 D CA 0.224 54.219 54.000 -0.008 0.000 1.105 73 D CB -0.088 40.703 40.800 -0.015 0.000 1.107 73 D HN 0.223 nan 8.370 nan 0.000 0.522 74 L N 3.282 124.504 121.223 -0.002 0.000 2.648 74 L HA 0.099 4.439 4.340 0.000 0.000 0.238 74 L C 0.752 177.621 176.870 -0.001 0.000 1.316 74 L CA -0.320 54.521 54.840 0.002 0.000 1.241 74 L CB -0.232 41.832 42.059 0.007 0.000 1.499 74 L HN 0.234 nan 8.230 nan 0.000 0.411 75 S N -0.316 115.378 115.700 -0.010 0.000 2.726 75 S HA 0.702 5.172 4.470 0.000 0.000 0.308 75 S C -2.694 171.893 174.600 -0.022 0.000 1.115 75 S CA -1.494 56.698 58.200 -0.013 0.000 0.965 75 S CB 1.685 64.874 63.200 -0.019 0.000 1.145 75 S HN 0.074 nan 8.310 nan 0.000 0.532 76 P HA 0.178 nan 4.420 nan 0.000 0.266 76 P C -0.336 176.913 177.300 -0.084 0.000 1.215 76 P CA 0.175 63.259 63.100 -0.026 0.000 0.763 76 P CB 1.147 32.845 31.700 -0.003 0.000 0.806 77 Q N 2.908 122.625 119.800 -0.137 0.000 2.302 77 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 77 Q C -0.436 175.129 176.000 -0.726 0.000 0.936 77 Q CA 1.243 56.800 55.803 -0.410 0.000 0.886 77 Q CB -0.050 28.408 28.738 -0.467 0.000 0.986 77 Q HN 0.433 nan 8.270 nan 0.000 0.487 78 F N -0.389 119.516 119.950 -0.075 0.000 2.579 78 F HA 0.310 4.837 4.527 0.000 0.000 0.324 78 F C -0.483 175.330 175.800 0.021 0.000 1.058 78 F CA -1.519 56.459 58.000 -0.037 0.000 0.944 78 F CB 1.290 40.235 39.000 -0.093 0.000 1.245 78 F HN -0.235 nan 8.300 nan 0.000 0.477 79 D N 1.341 121.898 120.400 0.262 0.000 2.494 79 D HA 0.370 5.010 4.640 0.000 0.000 0.217 79 D C 0.699 177.149 176.300 0.250 0.000 1.153 79 D CA 0.003 54.115 54.000 0.188 0.000 0.954 79 D CB 0.733 41.602 40.800 0.115 0.000 1.034 79 D HN 0.619 nan 8.370 nan 0.000 0.518 80 A N 3.249 126.245 122.820 0.294 0.000 2.276 80 A HA -0.099 4.221 4.320 0.000 0.000 0.205 80 A C 1.347 179.010 177.584 0.133 0.000 1.234 80 A CA 0.716 52.962 52.037 0.349 0.000 0.797 80 A CB -0.028 19.175 19.000 0.338 0.000 0.769 80 A HN 0.499 nan 8.150 nan 0.000 0.491 81 D N -1.312 119.140 120.400 0.086 0.000 2.423 81 D HA 0.037 4.677 4.640 0.000 0.000 0.212 81 D C 1.488 177.792 176.300 0.008 0.000 1.060 81 D CA 0.274 54.297 54.000 0.037 0.000 0.872 81 D CB 0.072 40.894 40.800 0.037 0.000 1.012 81 D HN 0.418 nan 8.370 nan 0.000 0.503 82 R N 1.513 122.021 120.500 0.012 0.000 2.609 82 R HA 0.096 4.436 4.340 0.000 0.000 0.326 82 R C -0.300 175.954 176.300 -0.077 0.000 1.090 82 R CA -0.410 55.682 56.100 -0.014 0.000 1.072 82 R CB 0.230 30.539 30.300 0.015 0.000 1.330 82 R HN -0.018 nan 8.270 nan 0.000 0.572 83 R N -0.225 120.178 120.500 -0.162 0.000 2.528 83 R HA 0.346 4.686 4.340 0.000 0.000 0.271 83 R C -0.354 175.716 176.300 -0.384 0.000 1.056 83 R CA -0.254 55.618 56.100 -0.380 0.000 1.117 83 R CB 0.361 30.183 30.300 -0.796 0.000 1.085 83 R HN -0.030 nan 8.270 nan 0.000 0.530 84 I N 0.741 121.014 120.570 -0.495 0.000 2.377 84 I HA 0.318 4.488 4.170 0.000 0.000 0.293 84 I C -0.358 175.428 176.117 -0.552 0.000 0.987 84 I CA -0.424 60.550 61.300 -0.544 0.000 1.185 84 I CB 2.023 39.571 38.000 -0.752 0.000 1.341 84 I HN 0.719 nan 8.210 nan 0.000 0.455 85 S N 6.772 122.183 115.700 -0.482 0.000 2.721 85 S HA 0.466 4.936 4.470 0.000 0.000 0.264 85 S C -0.768 173.633 174.600 -0.331 0.000 1.161 85 S CA -0.651 57.326 58.200 -0.372 0.000 1.113 85 S CB 0.708 63.747 63.200 -0.267 0.000 1.079 85 S HN 0.432 nan 8.310 nan 0.000 0.479 86 V N 3.110 122.809 119.914 -0.359 0.000 2.539 86 V HA 0.737 4.857 4.120 0.000 0.000 0.292 86 V C -0.006 175.975 176.094 -0.188 0.000 1.045 86 V CA -0.930 61.170 62.300 -0.334 0.000 0.945 86 V CB 1.447 32.866 31.823 -0.672 0.000 0.993 86 V HN 0.877 nan 8.190 nan 0.000 0.464 87 R N 3.493 123.963 120.500 -0.051 0.000 2.562 87 R HA 0.739 5.079 4.340 0.000 0.000 0.298 87 R C -1.413 174.930 176.300 0.070 0.000 0.961 87 R CA -0.783 55.319 56.100 0.004 0.000 0.881 87 R CB 1.691 32.010 30.300 0.032 0.000 1.159 87 R HN 0.918 nan 8.270 nan 0.000 0.450 88 L N 2.941 124.190 121.223 0.043 0.000 2.332 88 L HA 0.594 4.934 4.340 0.000 0.000 0.269 88 L C 0.455 177.379 176.870 0.089 0.000 1.016 88 L CA -1.174 53.717 54.840 0.086 0.000 0.809 88 L CB 1.556 43.630 42.059 0.026 0.000 1.280 88 L HN 0.543 nan 8.230 nan 0.000 0.447 89 R N -0.657 119.909 120.500 0.110 0.000 2.531 89 R HA 0.091 4.431 4.340 0.000 0.000 0.273 89 R C 0.776 177.131 176.300 0.091 0.000 1.070 89 R CA -0.477 55.686 56.100 0.105 0.000 1.112 89 R CB 0.757 31.125 30.300 0.114 0.000 1.049 89 R HN 0.524 nan 8.270 nan 0.000 0.508 90 H N 1.703 120.777 119.070 0.007 0.000 2.289 90 H HA -0.168 4.388 4.556 0.000 0.000 0.294 90 H C 1.620 176.936 175.328 -0.019 0.000 1.095 90 H CA 2.351 58.382 56.048 -0.028 0.000 1.256 90 H CB -0.038 29.703 29.762 -0.035 0.000 1.359 90 H HN 0.335 nan 8.280 nan 0.000 0.487 91 V N 0.697 120.577 119.914 -0.057 0.000 2.867 91 V HA -0.168 3.952 4.120 0.000 0.000 0.260 91 V C 1.258 177.332 176.094 -0.032 0.000 1.099 91 V CA 2.278 64.523 62.300 -0.092 0.000 1.122 91 V CB -0.428 31.444 31.823 0.083 0.000 0.708 91 V HN 0.500 nan 8.190 nan 0.000 0.490 92 D N -0.249 120.151 120.400 -0.000 0.000 2.194 92 D HA -0.090 4.550 4.640 0.000 0.000 0.204 92 D C 1.873 178.084 176.300 -0.147 0.000 0.964 92 D CA 1.142 55.146 54.000 0.006 0.000 0.846 92 D CB -0.085 40.775 40.800 0.100 0.000 0.962 92 D HN 0.493 nan 8.370 nan 0.000 0.490 93 L N 0.837 121.947 121.223 -0.188 0.000 2.187 93 L HA -0.102 4.238 4.340 0.000 0.000 0.213 93 L C 1.950 178.656 176.870 -0.273 0.000 1.100 93 L CA 1.338 56.036 54.840 -0.237 0.000 0.765 93 L CB -0.440 41.470 42.059 -0.248 0.000 0.904 93 L HN -0.069 nan 8.230 nan 0.000 0.437 94 A N -1.270 121.366 122.820 -0.306 0.000 1.832 94 A HA -0.194 4.126 4.320 0.000 0.000 0.214 94 A C 2.098 179.492 177.584 -0.316 0.000 1.204 94 A CA 1.512 53.362 52.037 -0.313 0.000 0.606 94 A CB -1.251 17.536 19.000 -0.355 0.000 0.849 94 A HN 0.448 nan 8.150 nan 0.000 0.445 95 Y N 0.657 120.757 120.300 -0.333 0.000 2.228 95 Y HA -0.235 4.315 4.550 0.000 0.000 0.285 95 Y C 2.227 177.932 175.900 -0.325 0.000 1.178 95 Y CA 1.572 59.421 58.100 -0.417 0.000 1.202 95 Y CB -0.371 37.490 38.460 -0.997 0.000 0.974 95 Y HN 0.195 nan 8.280 nan 0.000 0.527 96 L N -1.725 119.355 121.223 -0.238 0.000 2.007 96 L HA -0.196 4.144 4.340 0.000 0.000 0.205 96 L C 2.310 179.076 176.870 -0.172 0.000 1.073 96 L CA 1.064 55.707 54.840 -0.329 0.000 0.744 96 L CB -1.139 40.530 42.059 -0.651 0.000 0.898 96 L HN 0.012 nan 8.230 nan 0.000 0.435 97 V N 0.730 120.532 119.914 -0.187 0.000 2.453 97 V HA -0.252 3.868 4.120 0.000 0.000 0.252 97 V C 2.620 178.675 176.094 -0.065 0.000 1.068 97 V CA 1.969 64.194 62.300 -0.125 0.000 1.070 97 V CB -1.227 30.520 31.823 -0.126 0.000 0.664 97 V HN 0.609 nan 8.190 nan 0.000 0.461 98 G N -0.459 108.295 108.800 -0.077 0.000 2.433 98 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 98 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 98 G C 1.682 176.625 174.900 0.071 0.000 1.186 98 G CA 1.128 46.210 45.100 -0.030 0.000 0.779 98 G HN 0.379 nan 8.290 nan 0.000 0.543 99 V N 0.460 120.462 119.914 0.146 0.000 2.392 99 V HA -0.251 3.869 4.120 0.000 0.000 0.249 99 V C 3.088 179.333 176.094 0.252 0.000 1.059 99 V CA 1.824 64.272 62.300 0.247 0.000 1.051 99 V CB -0.656 31.417 31.823 0.417 0.000 0.658 99 V HN 0.531 nan 8.190 nan 0.000 0.455 100 C N -0.233 119.180 119.300 0.189 0.000 2.413 100 C HA -0.171 4.289 4.460 0.000 0.000 0.278 100 C C 2.484 177.578 174.990 0.173 0.000 1.224 100 C CA 0.947 60.083 59.018 0.198 0.000 1.732 100 C CB -1.018 26.730 27.740 0.014 0.000 2.050 100 C HN 0.491 nan 8.230 nan 0.000 0.463 101 K N 0.631 121.084 120.400 0.087 0.000 2.633 101 K HA -0.063 4.257 4.320 0.000 0.000 0.193 101 K C 0.401 177.044 176.600 0.072 0.000 1.033 101 K CA 0.538 56.860 56.287 0.059 0.000 0.980 101 K CB -0.352 32.160 32.500 0.020 0.000 0.800 101 K HN 0.553 nan 8.250 nan 0.000 0.493 102 E N -0.329 119.936 120.200 0.109 0.000 2.539 102 E HA -0.299 4.051 4.350 0.000 0.000 0.253 102 E C 0.481 177.129 176.600 0.080 0.000 1.145 102 E CA 0.248 56.709 56.400 0.102 0.000 0.738 102 E CB -0.564 29.184 29.700 0.081 0.000 1.308 102 E HN 0.297 nan 8.360 nan 0.000 0.409 103 R N 0.139 120.684 120.500 0.076 0.000 1.165 103 R HA 0.180 4.520 4.340 0.000 0.000 0.087 103 R C 1.228 177.582 176.300 0.090 0.000 0.778 103 R CA 0.364 56.500 56.100 0.061 0.000 1.994 103 R CB -0.602 29.719 30.300 0.034 0.000 0.617 103 R HN 0.149 nan 8.270 nan 0.000 0.730 104 V N 3.410 123.394 119.914 0.116 0.000 2.928 104 V HA -0.083 4.037 4.120 0.000 0.000 0.307 104 V C -1.490 174.699 176.094 0.158 0.000 1.105 104 V CA -0.447 61.948 62.300 0.159 0.000 1.223 104 V CB 0.987 32.965 31.823 0.258 0.000 0.930 104 V HN 0.372 nan 8.190 nan 0.000 0.499 105 P HA -0.007 nan 4.420 nan 0.000 0.212 105 P C -0.612 176.776 177.300 0.147 0.000 1.180 105 P CA 1.090 64.264 63.100 0.122 0.000 0.902 105 P CB 0.097 31.852 31.700 0.092 0.000 0.778 106 R N -1.488 119.102 120.500 0.151 0.000 2.548 106 R HA 0.437 4.777 4.340 0.000 0.000 0.280 106 R C -1.512 174.897 176.300 0.182 0.000 1.061 106 R CA -0.757 55.443 56.100 0.167 0.000 0.915 106 R CB 0.517 30.881 30.300 0.106 0.000 1.210 106 R HN -0.022 nan 8.270 nan 0.000 0.442 107 H N 2.670 121.810 119.070 0.117 0.000 2.489 107 H HA 0.432 4.988 4.556 0.000 0.000 0.322 107 H C -0.708 174.622 175.328 0.002 0.000 1.091 107 H CA -0.310 55.751 56.048 0.023 0.000 1.291 107 H CB 1.121 30.925 29.762 0.070 0.000 1.436 107 H HN 0.669 nan 8.280 nan 0.000 0.480 111 T N -0.670 113.686 114.554 -0.328 0.000 2.906 111 T HA 0.402 4.752 4.350 0.000 0.000 0.295 111 T C 0.624 175.137 174.700 -0.312 0.000 1.075 111 T CA -0.911 60.950 62.100 -0.399 0.000 1.005 111 T CB 1.997 70.407 68.868 -0.764 0.000 1.136 111 T HN 0.354 nan 8.240 nan 0.000 0.498 112 K N 0.498 120.772 120.400 -0.209 0.000 2.442 112 K HA 0.163 4.483 4.320 0.000 0.000 0.198 112 K C 1.927 178.465 176.600 -0.104 0.000 1.042 112 K CA 1.038 57.251 56.287 -0.124 0.000 0.958 112 K CB -0.575 31.875 32.500 -0.083 0.000 0.766 112 K HN 0.687 nan 8.250 nan 0.000 0.474 113 A N -0.143 122.556 122.820 -0.201 0.000 1.943 113 A HA 0.102 4.422 4.320 0.000 0.000 0.213 113 A C 0.343 177.951 177.584 0.040 0.000 1.181 113 A CA 0.821 52.817 52.037 -0.069 0.000 0.653 113 A CB -0.098 18.839 19.000 -0.105 0.000 0.833 113 A HN 0.438 nan 8.150 nan 0.000 0.451 114 Y N -4.809 115.500 120.300 0.015 0.000 2.818 114 Y HA 0.651 5.201 4.550 0.000 0.000 0.341 114 Y C -0.841 175.059 175.900 0.000 0.000 1.283 114 Y CA -1.021 57.081 58.100 0.003 0.000 1.075 114 Y CB 0.446 38.883 38.460 -0.039 0.000 1.370 114 Y HN -0.228 nan 8.280 nan 0.000 0.448 115 T N 2.307 117.042 114.554 0.301 0.000 2.991 115 T HA 0.747 5.097 4.350 0.000 0.000 0.303 115 T C -1.386 173.428 174.700 0.189 0.000 1.015 115 T CA -0.547 61.660 62.100 0.177 0.000 1.007 115 T CB 1.145 70.055 68.868 0.071 0.000 1.034 115 T HN 0.675 nan 8.240 nan 0.000 0.446 116 L N 2.427 123.728 121.223 0.129 0.000 2.518 116 L HA 0.609 4.949 4.340 0.000 0.000 0.257 116 L C -1.427 175.385 176.870 -0.097 0.000 0.980 116 L CA -1.050 53.798 54.840 0.014 0.000 0.837 116 L CB 2.645 44.758 42.059 0.091 0.000 1.410 116 L HN 0.492 nan 8.230 nan 0.000 0.410 117 D N 1.426 121.672 120.400 -0.257 0.000 2.629 117 D HA 0.371 5.011 4.640 0.000 0.000 0.250 117 D C -1.450 174.809 176.300 -0.069 0.000 1.126 117 D CA -0.080 53.793 54.000 -0.211 0.000 0.852 117 D CB 2.802 43.387 40.800 -0.358 0.000 1.335 117 D HN 0.208 nan 8.370 nan 0.000 0.518 118 F N 3.100 123.041 119.950 -0.015 0.000 2.359 118 F HA 0.217 4.744 4.527 0.000 0.000 0.369 118 F C -0.290 175.597 175.800 0.145 0.000 1.084 118 F CA -0.580 57.469 58.000 0.083 0.000 1.096 118 F CB 0.707 39.777 39.000 0.118 0.000 1.335 118 F HN 0.164 nan 8.300 nan 0.000 0.457 119 E N 4.622 124.748 120.200 -0.123 0.000 2.238 119 E HA 0.342 4.692 4.350 0.000 0.000 0.267 119 E C -0.980 175.591 176.600 -0.048 0.000 0.887 119 E CA -1.254 55.140 56.400 -0.010 0.000 0.769 119 E CB 2.499 32.234 29.700 0.059 0.000 1.187 119 E HN 0.490 nan 8.360 nan 0.000 0.416 120 K N 0.905 121.342 120.400 0.063 0.000 2.181 120 K HA 0.176 4.496 4.320 0.000 0.000 0.239 120 K C -0.318 176.238 176.600 -0.074 0.000 1.073 120 K CA 0.170 56.456 56.287 -0.002 0.000 0.839 120 K CB 0.710 33.228 32.500 0.030 0.000 1.116 120 K HN 0.509 nan 8.250 nan 0.000 0.518 121 S N -1.694 113.902 115.700 -0.173 0.000 2.703 121 S HA 0.469 4.939 4.470 0.000 0.000 0.273 121 S C 0.156 174.683 174.600 -0.122 0.000 1.178 121 S CA -0.135 58.003 58.200 -0.104 0.000 0.838 121 S CB 0.610 63.767 63.200 -0.071 0.000 1.178 121 S HN 0.671 nan 8.310 nan 0.000 0.494 122 A N 1.136 123.906 122.820 -0.083 0.000 1.841 122 A HA -0.075 4.245 4.320 0.000 0.000 0.216 122 A C 1.696 179.232 177.584 -0.081 0.000 1.199 122 A CA 2.142 54.137 52.037 -0.071 0.000 0.621 122 A CB -1.272 17.695 19.000 -0.054 0.000 0.835 122 A HN 0.700 nan 8.150 nan 0.000 0.445 123 Q N -1.393 118.362 119.800 -0.074 0.000 2.389 123 Q HA 0.340 4.680 4.340 0.000 0.000 0.204 123 Q C 1.130 177.090 176.000 -0.066 0.000 0.944 123 Q CA 1.007 56.778 55.803 -0.054 0.000 0.908 123 Q CB 0.431 29.151 28.738 -0.030 0.000 1.002 123 Q HN 0.766 nan 8.270 nan 0.000 0.493 124 G N -2.188 106.525 108.800 -0.146 0.000 2.687 124 G HA2 0.139 4.099 3.960 0.000 0.000 0.106 124 G HA3 0.139 4.099 3.960 0.000 0.000 0.106 124 G C -1.519 173.034 174.900 -0.577 0.000 1.082 124 G CA -0.633 44.316 45.100 -0.251 0.000 1.394 124 G HN 0.006 nan 8.290 nan 0.000 0.627 125 Y N 0.316 120.680 120.300 0.106 0.000 2.534 125 Y HA 0.724 5.274 4.550 0.000 0.000 0.345 125 Y C -0.586 175.364 175.900 0.083 0.000 1.031 125 Y CA -0.855 57.228 58.100 -0.028 0.000 1.022 125 Y CB 2.225 40.633 38.460 -0.086 0.000 1.292 125 Y HN 0.652 nan 8.280 nan 0.000 0.459 126 H N 3.320 122.360 119.070 -0.049 0.000 2.823 126 H HA 0.527 5.083 4.556 0.000 0.000 0.332 126 H C -1.977 173.386 175.328 0.058 0.000 0.980 126 H CA -0.984 55.075 56.048 0.018 0.000 1.286 126 H CB 1.415 31.172 29.762 -0.008 0.000 1.541 126 H HN 0.624 nan 8.280 nan 0.000 0.521 127 L N 6.762 128.145 121.223 0.267 0.000 2.280 127 L HA 0.337 4.677 4.340 0.000 0.000 0.287 127 L C -1.092 175.768 176.870 -0.017 0.000 1.023 127 L CA 0.008 54.957 54.840 0.181 0.000 0.819 127 L CB 0.349 42.645 42.059 0.394 0.000 1.212 127 L HN 0.908 nan 8.230 nan 0.000 0.420 128 H N 2.654 121.603 119.070 -0.202 0.000 2.981 128 H HA 0.930 5.486 4.556 0.000 0.000 0.327 128 H C -0.261 175.060 175.328 -0.012 0.000 1.342 128 H CA -0.436 55.513 56.048 -0.166 0.000 1.123 128 H CB 1.294 30.893 29.762 -0.272 0.000 1.851 128 H HN 0.767 nan 8.280 nan 0.000 0.531 129 G N 0.333 109.199 108.800 0.110 0.000 2.272 129 G HA2 0.151 4.111 3.960 0.000 0.000 0.068 129 G HA3 0.151 4.111 3.960 0.000 0.000 0.068 129 G C -1.530 173.489 174.900 0.198 0.000 1.073 129 G CA -0.581 44.578 45.100 0.099 0.000 1.154 129 G HN 0.668 nan 8.290 nan 0.000 0.429 130 K N -0.080 120.432 120.400 0.187 0.000 2.422 130 K HA 0.715 5.035 4.320 0.000 0.000 0.251 130 K C -0.287 176.428 176.600 0.191 0.000 0.933 130 K CA -0.349 56.051 56.287 0.188 0.000 0.798 130 K CB 2.993 35.572 32.500 0.131 0.000 1.238 130 K HN 1.134 nan 8.250 nan 0.000 0.428 131 V N -1.168 118.827 119.914 0.135 0.000 3.247 131 V HA 0.687 4.807 4.120 0.000 0.000 0.310 131 V C -1.778 174.342 176.094 0.043 0.000 1.409 131 V CA -0.681 61.635 62.300 0.027 0.000 1.013 131 V CB 1.764 33.443 31.823 -0.240 0.000 1.118 131 V HN 1.041 nan 8.190 nan 0.000 0.480 132 H N -0.964 118.049 119.070 -0.095 0.000 3.087 132 H HA 0.685 5.241 4.556 0.000 0.000 0.348 132 H C -0.840 174.405 175.328 -0.139 0.000 1.092 132 H CA -0.774 55.222 56.048 -0.086 0.000 1.285 132 H CB 0.926 30.664 29.762 -0.041 0.000 1.875 132 H HN 0.822 nan 8.280 nan 0.000 0.512 133 R N 1.677 122.200 120.500 0.038 0.000 2.679 133 R HA 0.410 4.750 4.340 0.000 0.000 0.269 133 R C 0.113 176.475 176.300 0.103 0.000 1.076 133 R CA -0.440 55.636 56.100 -0.041 0.000 1.160 133 R CB 0.850 31.123 30.300 -0.045 0.000 1.054 133 R HN 0.556 nan 8.270 nan 0.000 0.507 134 V N -0.440 119.467 119.914 -0.012 0.000 2.763 134 V HA 0.296 4.416 4.120 0.000 0.000 0.306 134 V C 1.192 177.307 176.094 0.034 0.000 1.059 134 V CA 0.324 62.644 62.300 0.034 0.000 1.138 134 V CB 0.508 32.314 31.823 -0.029 0.000 0.940 134 V HN 1.061 nan 8.190 nan 0.000 0.489 135 A N 1.793 124.633 122.820 0.034 0.000 3.553 135 A HA -0.178 4.142 4.320 0.000 0.000 0.261 135 A C 0.949 178.523 177.584 -0.017 0.000 1.096 135 A CA 1.207 53.245 52.037 0.002 0.000 1.308 135 A CB -2.115 16.886 19.000 0.002 0.000 1.084 135 A HN 2.205 nan 8.150 nan 0.000 0.914 136 S N -1.704 113.987 115.700 -0.014 0.000 2.621 136 S HA 0.706 5.176 4.470 0.000 0.000 0.302 136 S C 0.419 174.930 174.600 -0.147 0.000 1.093 136 S CA 0.363 58.537 58.200 -0.044 0.000 1.017 136 S CB 1.851 65.048 63.200 -0.005 0.000 1.077 136 S HN 0.421 nan 8.310 nan 0.000 0.517 137 Q N 0.625 120.342 119.800 -0.137 0.000 2.280 137 Q HA 0.264 4.604 4.340 0.000 0.000 0.228 137 Q C 0.531 176.454 176.000 -0.128 0.000 0.857 137 Q CA -0.296 55.387 55.803 -0.200 0.000 0.939 137 Q CB 0.364 29.021 28.738 -0.135 0.000 1.114 137 Q HN 0.548 nan 8.270 nan 0.000 0.514 141 D N 2.404 122.894 120.400 0.151 0.000 2.343 141 D HA 0.228 4.868 4.640 0.000 0.000 0.255 141 D C -0.829 175.627 176.300 0.260 0.000 1.187 141 D CA 0.092 54.206 54.000 0.190 0.000 0.875 141 D CB 0.517 41.402 40.800 0.141 0.000 1.136 141 D HN 0.470 nan 8.370 nan 0.000 0.469 142 W N 2.137 123.476 121.300 0.064 0.000 2.819 142 W HA 0.441 5.101 4.660 0.000 0.000 0.337 142 W C -1.345 175.234 176.519 0.100 0.000 1.077 142 W CA -0.806 56.571 57.345 0.054 0.000 1.226 142 W CB 1.932 31.404 29.460 0.019 0.000 1.419 142 W HN 0.258 nan 8.180 nan 0.000 0.502 143 S N 5.329 120.707 115.700 -0.537 0.000 2.548 143 S HA 0.763 5.233 4.470 0.000 0.000 0.276 143 S C -1.511 172.653 174.600 -0.727 0.000 1.129 143 S CA -0.503 57.381 58.200 -0.528 0.000 0.931 143 S CB 0.768 63.939 63.200 -0.049 0.000 1.068 143 S HN 1.165 nan 8.310 nan 0.000 0.480 144 V N 1.785 121.298 119.914 -0.669 0.000 2.925 144 V HA 0.770 4.890 4.120 0.000 0.000 0.311 144 V C -1.002 174.885 176.094 -0.345 0.000 1.104 144 V CA -0.932 61.035 62.300 -0.555 0.000 0.954 144 V CB 1.623 33.067 31.823 -0.632 0.000 1.022 144 V HN 0.883 nan 8.190 nan 0.000 0.427 145 K N 2.414 122.550 120.400 -0.440 0.000 2.340 145 K HA 0.778 5.098 4.320 0.000 0.000 0.244 145 K C -1.884 174.425 176.600 -0.485 0.000 0.973 145 K CA -0.496 55.620 56.287 -0.284 0.000 0.828 145 K CB 2.613 34.976 32.500 -0.230 0.000 1.226 145 K HN 0.656 nan 8.250 nan 0.000 0.437 146 F N 1.452 121.482 119.950 0.133 0.000 2.496 146 F HA 0.301 4.828 4.527 0.000 0.000 0.341 146 F C -0.611 175.328 175.800 0.232 0.000 1.134 146 F CA -0.862 57.290 58.000 0.254 0.000 0.968 146 F CB 1.593 40.821 39.000 0.380 0.000 1.205 146 F HN 0.255 nan 8.300 nan 0.000 0.436 147 D N 4.122 124.738 120.400 0.361 0.000 2.646 147 D HA 0.356 4.996 4.640 0.000 0.000 0.245 147 D C 0.065 176.499 176.300 0.223 0.000 1.099 147 D CA -0.337 53.796 54.000 0.221 0.000 0.849 147 D CB 1.751 42.615 40.800 0.108 0.000 1.448 147 D HN 0.460 nan 8.370 nan 0.000 0.489 148 N N 1.048 119.829 118.700 0.134 0.000 1.629 148 N HA -0.354 4.386 4.740 0.000 0.000 0.153 148 N C 1.380 176.950 175.510 0.099 0.000 0.652 148 N CA 1.503 54.608 53.050 0.092 0.000 1.156 148 N CB -1.210 37.320 38.487 0.071 0.000 1.324 148 N HN 0.713 nan 8.380 nan 0.000 0.449 149 H N 1.450 120.475 119.070 -0.076 0.000 2.325 149 H HA -0.110 4.446 4.556 0.000 0.000 0.293 149 H C 1.963 177.168 175.328 -0.204 0.000 1.106 149 H CA 2.584 58.495 56.048 -0.229 0.000 1.247 149 H CB -0.493 28.999 29.762 -0.451 0.000 1.359 149 H HN 0.460 nan 8.280 nan 0.000 0.488 150 F N 0.213 120.399 119.950 0.393 0.000 2.558 150 F HA 0.168 4.695 4.527 0.000 0.000 0.298 150 F C 2.761 178.779 175.800 0.363 0.000 1.119 150 F CA 0.689 58.928 58.000 0.399 0.000 1.451 150 F CB -0.529 38.748 39.000 0.463 0.000 1.091 150 F HN 0.281 nan 8.300 nan 0.000 0.563 151 A N -0.245 122.835 122.820 0.433 0.000 1.930 151 A HA -0.025 4.295 4.320 0.000 0.000 0.215 151 A C 2.284 180.073 177.584 0.341 0.000 1.176 151 A CA 1.511 53.806 52.037 0.431 0.000 0.632 151 A CB -0.953 18.186 19.000 0.231 0.000 0.819 151 A HN 0.130 nan 8.150 nan 0.000 0.445 152 V N -0.466 119.562 119.914 0.190 0.000 2.283 152 V HA -0.197 3.923 4.120 0.000 0.000 0.243 152 V C 2.671 178.848 176.094 0.139 0.000 1.039 152 V CA 2.416 64.808 62.300 0.155 0.000 1.016 152 V CB -1.550 30.314 31.823 0.068 0.000 0.650 152 V HN 0.527 nan 8.190 nan 0.000 0.449 153 T N 0.664 115.204 114.554 -0.024 0.000 2.665 153 T HA -0.237 4.113 4.350 0.000 0.000 0.268 153 T C 1.928 176.503 174.700 -0.209 0.000 1.035 153 T CA 2.023 64.001 62.100 -0.202 0.000 1.151 153 T CB -0.401 68.186 68.868 -0.469 0.000 0.862 153 T HN 0.312 nan 8.240 nan 0.000 0.438 154 L N 0.531 121.699 121.223 -0.091 0.000 1.990 154 L HA -0.206 4.134 4.340 0.000 0.000 0.213 154 L C 2.610 179.536 176.870 0.093 0.000 1.072 154 L CA 1.883 56.763 54.840 0.066 0.000 0.755 154 L CB -0.430 41.661 42.059 0.052 0.000 0.889 154 L HN 0.378 nan 8.230 nan 0.000 0.432 155 E N -0.800 119.456 120.200 0.093 0.000 2.037 155 E HA -0.334 4.016 4.350 0.000 0.000 0.214 155 E C 2.093 178.701 176.600 0.013 0.000 1.041 155 E CA 2.073 58.489 56.400 0.026 0.000 0.872 155 E CB -0.276 29.467 29.700 0.072 0.000 0.785 155 E HN 0.540 nan 8.360 nan 0.000 0.476 156 H N -1.027 118.062 119.070 0.032 0.000 2.321 156 H HA -0.201 4.355 4.556 0.000 0.000 0.295 156 H C 2.162 177.522 175.328 0.053 0.000 1.102 156 H CA 1.757 57.818 56.048 0.022 0.000 1.266 156 H CB -0.464 29.298 29.762 -0.001 0.000 1.363 156 H HN 0.238 nan 8.280 nan 0.000 0.492 157 F N 1.004 120.993 119.950 0.066 0.000 2.269 157 F HA -0.136 4.391 4.527 0.000 0.000 0.301 157 F C 2.394 178.211 175.800 0.029 0.000 1.082 157 F CA 0.686 58.726 58.000 0.067 0.000 1.360 157 F CB -0.214 38.874 39.000 0.147 0.000 1.041 157 F HN -0.006 nan 8.300 nan 0.000 0.512 158 L N -0.534 120.784 121.223 0.157 0.000 2.131 158 L HA -0.107 4.233 4.340 0.000 0.000 0.206 158 L C 2.405 179.225 176.870 -0.082 0.000 1.087 158 L CA 0.925 55.767 54.840 0.002 0.000 0.767 158 L CB -0.582 41.432 42.059 -0.076 0.000 0.917 158 L HN 0.082 nan 8.230 nan 0.000 0.441 159 E N -0.004 120.156 120.200 -0.066 0.000 2.047 159 E HA -0.139 4.211 4.350 0.000 0.000 0.191 159 E C 2.227 178.784 176.600 -0.072 0.000 0.987 159 E CA 1.293 57.649 56.400 -0.072 0.000 0.799 159 E CB -0.053 29.601 29.700 -0.076 0.000 0.752 159 E HN 0.324 nan 8.360 nan 0.000 0.449 160 S N 0.817 116.472 115.700 -0.076 0.000 2.474 160 S HA -0.053 4.417 4.470 0.000 0.000 0.235 160 S C 1.839 176.324 174.600 -0.192 0.000 0.997 160 S CA 0.741 58.879 58.200 -0.102 0.000 0.949 160 S CB 0.034 63.178 63.200 -0.094 0.000 0.766 160 S HN 0.324 nan 8.310 nan 0.000 0.517 161 A N 1.722 124.393 122.820 -0.249 0.000 1.850 161 A HA 0.187 4.507 4.320 0.000 0.000 0.212 161 A C 1.954 179.412 177.584 -0.209 0.000 1.208 161 A CA 0.513 52.382 52.037 -0.280 0.000 0.609 161 A CB -0.766 18.064 19.000 -0.283 0.000 0.860 161 A HN 0.423 nan 8.150 nan 0.000 0.448 162 L N 0.101 121.215 121.223 -0.182 0.000 2.129 162 L HA -0.224 4.116 4.340 0.000 0.000 0.212 162 L C 1.402 178.161 176.870 -0.185 0.000 1.087 162 L CA 2.693 57.415 54.840 -0.196 0.000 0.757 162 L CB -1.082 40.895 42.059 -0.136 0.000 0.896 162 L HN 0.345 nan 8.230 nan 0.000 0.434 163 D N -0.374 119.984 120.400 -0.069 0.000 2.107 163 D HA -0.131 4.509 4.640 0.000 0.000 0.204 163 D C 2.161 178.490 176.300 0.049 0.000 0.978 163 D CA 0.950 54.998 54.000 0.080 0.000 0.852 163 D CB 0.066 40.917 40.800 0.086 0.000 1.008 163 D HN 0.219 nan 8.370 nan 0.000 0.458 164 E N 0.655 120.840 120.200 -0.024 0.000 2.118 164 E HA -0.148 4.202 4.350 0.000 0.000 0.195 164 E C 2.023 178.554 176.600 -0.115 0.000 0.992 164 E CA 0.967 57.360 56.400 -0.012 0.000 0.804 164 E CB -0.608 29.066 29.700 -0.044 0.000 0.741 164 E HN 0.312 nan 8.360 nan 0.000 0.458 165 S N 0.327 115.868 115.700 -0.265 0.000 2.481 165 S HA -0.209 4.261 4.470 0.000 0.000 0.253 165 S C 1.742 176.065 174.600 -0.461 0.000 0.998 165 S CA 1.024 59.017 58.200 -0.344 0.000 0.972 165 S CB -0.593 62.409 63.200 -0.329 0.000 0.751 165 S HN 0.102 nan 8.310 nan 0.000 0.515 166 F N 1.823 121.745 119.950 -0.047 0.000 2.094 166 F HA 0.401 4.928 4.527 0.000 0.000 0.291 166 F C 2.567 178.169 175.800 -0.330 0.000 1.109 166 F CA 0.754 58.634 58.000 -0.200 0.000 1.221 166 F CB -0.909 37.965 39.000 -0.210 0.000 1.014 166 F HN 0.460 nan 8.300 nan 0.000 0.473 167 G N -2.440 106.291 108.800 -0.116 0.000 3.033 167 G HA2 -0.210 3.751 3.960 0.000 0.000 0.208 167 G HA3 -0.210 3.751 3.960 0.000 0.000 0.208 167 G C 1.052 175.919 174.900 -0.054 0.000 1.006 167 G CA -0.033 44.979 45.100 -0.148 0.000 0.808 167 G HN 0.118 nan 8.290 nan 0.000 0.499 168 F N 1.566 121.595 119.950 0.132 0.000 2.085 168 F HA -0.090 4.437 4.527 0.000 0.000 0.299 168 F C 2.707 178.640 175.800 0.220 0.000 1.096 168 F CA 2.185 60.294 58.000 0.181 0.000 1.227 168 F CB -0.491 38.610 39.000 0.169 0.000 0.983 168 F HN 0.250 nan 8.300 nan 0.000 0.482 169 R N 0.018 120.719 120.500 0.335 0.000 2.081 169 R HA -0.212 4.128 4.340 0.000 0.000 0.235 169 R C 2.182 178.602 176.300 0.201 0.000 1.131 169 R CA 1.644 57.885 56.100 0.234 0.000 0.960 169 R CB -0.211 30.179 30.300 0.151 0.000 0.856 169 R HN 0.268 nan 8.270 nan 0.000 0.436 170 Q N -0.854 119.043 119.800 0.162 0.000 2.002 170 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 170 Q C 1.732 177.821 176.000 0.150 0.000 0.988 170 Q CA 2.051 57.928 55.803 0.122 0.000 0.843 170 Q CB -0.476 28.313 28.738 0.085 0.000 0.908 170 Q HN 0.425 nan 8.270 nan 0.000 0.420 171 H N -0.735 118.366 119.070 0.052 0.000 3.243 171 H HA -0.237 4.319 4.556 0.000 0.000 0.299 171 H C 1.582 176.899 175.328 -0.019 0.000 1.005 171 H CA 2.347 58.380 56.048 -0.025 0.000 1.009 171 H CB -0.791 28.942 29.762 -0.049 0.000 1.632 171 H HN 0.266 nan 8.280 nan 0.000 0.938 172 Y N -0.100 120.336 120.300 0.227 0.000 1.997 172 Y HA -0.266 4.284 4.550 0.000 0.000 0.265 172 Y C 2.039 177.973 175.900 0.057 0.000 1.193 172 Y CA 1.280 59.448 58.100 0.113 0.000 1.106 172 Y CB -1.079 37.462 38.460 0.134 0.000 0.940 172 Y HN 0.403 nan 8.280 nan 0.000 0.494 173 A N 0.000 122.965 122.820 0.242 0.000 2.254 173 A HA 0.000 4.320 4.320 0.000 0.000 0.244 173 A CA 0.000 52.118 52.037 0.135 0.000 0.836 173 A CB 0.000 19.069 19.000 0.116 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486