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 1b68_1_A DATA FIRST_RESID 23 DATA SEQUENCE GQRWELALGR FWDYLRWVQT LSEQVQEELL SSQVTQELRA LMDETMKELK DATA SEQUENCE AYKSELEEQL TXXAEETRAR LSKELQAAQA RLGADMEDVR GRLVQYRGEV DATA SEQUENCE QAMLGQSTEE LRVRLASHLR KLRKRLLRDA DDLQKRLAVY 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 23 G C 0.000 174.794 174.900 -0.176 0.000 0.946 23 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 24 Q N 0.054 119.692 119.800 -0.270 0.000 2.382 24 Q HA 0.354 4.693 4.340 -0.001 0.000 0.229 24 Q C 1.428 177.257 176.000 -0.285 0.000 1.006 24 Q CA -0.328 55.302 55.803 -0.288 0.000 0.916 24 Q CB 1.370 29.842 28.738 -0.443 0.000 1.235 24 Q HN 0.385 nan 8.270 nan 0.000 0.512 25 R N 0.718 121.118 120.500 -0.166 0.000 2.094 25 R HA -0.165 4.175 4.340 -0.001 0.000 0.239 25 R C 2.174 178.430 176.300 -0.073 0.000 1.137 25 R CA 2.295 58.348 56.100 -0.078 0.000 0.943 25 R CB -0.363 29.944 30.300 0.011 0.000 0.850 25 R HN 0.785 nan 8.270 nan 0.000 0.433 26 W N 1.603 122.805 121.300 -0.162 0.000 2.421 26 W HA -0.122 4.539 4.660 0.001 0.000 0.270 26 W C 0.603 177.060 176.519 -0.103 0.000 1.233 26 W CA 0.879 58.154 57.345 -0.117 0.000 1.226 26 W CB -0.311 29.075 29.460 -0.125 0.000 1.121 26 W HN 0.177 nan 8.180 nan 0.000 0.579 27 E N 1.027 120.581 120.200 -1.075 0.000 2.158 27 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 27 E C 2.485 178.807 176.600 -0.463 0.000 0.982 27 E CA 1.087 56.839 56.400 -1.080 0.000 0.823 27 E CB -0.305 28.794 29.700 -1.002 0.000 0.766 27 E HN 0.278 nan 8.360 nan 0.000 0.468 28 L N 0.480 121.526 121.223 -0.295 0.000 2.093 28 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 28 L C 2.561 179.395 176.870 -0.060 0.000 1.085 28 L CA 0.837 55.593 54.840 -0.140 0.000 0.755 28 L CB -0.469 41.531 42.059 -0.097 0.000 0.904 28 L HN 0.140 nan 8.230 nan 0.000 0.435 29 A N 0.376 123.172 122.820 -0.041 0.000 1.873 29 A HA -0.216 4.104 4.320 -0.001 0.000 0.215 29 A C 2.214 179.854 177.584 0.094 0.000 1.186 29 A CA 1.571 53.636 52.037 0.045 0.000 0.616 29 A CB -0.713 18.335 19.000 0.079 0.000 0.823 29 A HN 0.312 nan 8.150 nan 0.000 0.442 30 L N 0.317 121.567 121.223 0.045 0.000 2.083 30 L HA -0.036 4.304 4.340 -0.001 0.000 0.209 30 L C 2.340 179.322 176.870 0.188 0.000 1.083 30 L CA 2.340 57.244 54.840 0.106 0.000 0.752 30 L CB -1.025 41.023 42.059 -0.018 0.000 0.899 30 L HN 0.301 nan 8.230 nan 0.000 0.433 31 G N -0.838 107.998 108.800 0.059 0.000 2.442 31 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.219 31 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.219 31 G C 1.771 176.800 174.900 0.216 0.000 1.141 31 G CA 0.775 45.949 45.100 0.123 0.000 0.763 31 G HN 0.410 nan 8.290 nan 0.000 0.554 32 R N -1.034 119.569 120.500 0.173 0.000 2.115 32 R HA 0.060 4.400 4.340 -0.001 0.000 0.226 32 R C 2.245 178.689 176.300 0.240 0.000 1.100 32 R CA 0.904 57.104 56.100 0.167 0.000 0.980 32 R CB -0.387 29.980 30.300 0.111 0.000 0.875 32 R HN 0.457 nan 8.270 nan 0.000 0.445 33 F N 0.368 120.411 119.950 0.154 0.000 2.146 33 F HA -0.189 4.339 4.527 0.001 0.000 0.298 33 F C 2.098 178.061 175.800 0.272 0.000 1.096 33 F CA 1.185 59.289 58.000 0.173 0.000 1.275 33 F CB -0.223 38.870 39.000 0.154 0.000 1.008 33 F HN 0.101 nan 8.300 nan 0.000 0.480 34 W N 1.382 122.857 121.300 0.292 0.000 2.381 34 W HA -0.198 4.462 4.660 -0.000 0.000 0.301 34 W C 1.562 178.128 176.519 0.078 0.000 1.205 34 W CA 1.709 59.165 57.345 0.185 0.000 1.285 34 W CB -0.327 29.236 29.460 0.173 0.000 1.133 34 W HN 0.046 nan 8.180 nan 0.000 0.521 35 D N -0.660 119.844 120.400 0.174 0.000 2.144 35 D HA -0.195 4.444 4.640 -0.001 0.000 0.200 35 D C 1.690 177.994 176.300 0.006 0.000 0.978 35 D CA 1.321 55.349 54.000 0.046 0.000 0.833 35 D CB -0.867 39.986 40.800 0.089 0.000 0.961 35 D HN 0.185 nan 8.370 nan 0.000 0.470 36 Y N 0.716 120.969 120.300 -0.079 0.000 2.181 36 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 36 Y C 2.055 177.909 175.900 -0.077 0.000 1.146 36 Y CA 0.960 59.030 58.100 -0.050 0.000 1.164 36 Y CB -0.237 38.161 38.460 -0.103 0.000 0.982 36 Y HN -0.073 nan 8.280 nan 0.000 0.515 37 L N 0.851 122.014 121.223 -0.100 0.000 2.141 37 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 37 L C 2.534 179.211 176.870 -0.322 0.000 1.094 37 L CA 1.663 56.347 54.840 -0.261 0.000 0.763 37 L CB -0.869 40.938 42.059 -0.420 0.000 0.908 37 L HN 0.210 nan 8.230 nan 0.000 0.437 38 R N -1.746 118.533 120.500 -0.368 0.000 2.092 38 R HA -0.244 4.095 4.340 -0.001 0.000 0.231 38 R C 2.258 178.455 176.300 -0.172 0.000 1.119 38 R CA 1.774 57.670 56.100 -0.340 0.000 0.970 38 R CB -0.616 29.489 30.300 -0.325 0.000 0.864 38 R HN 0.544 nan 8.270 nan 0.000 0.440 39 W N 0.705 121.816 121.300 -0.316 0.000 2.355 39 W HA -0.171 4.488 4.660 -0.001 0.000 0.309 39 W C 1.692 178.030 176.519 -0.301 0.000 1.206 39 W CA 1.259 58.423 57.345 -0.302 0.000 1.284 39 W CB -0.618 28.616 29.460 -0.378 0.000 1.145 39 W HN -0.155 nan 8.180 nan 0.000 0.502 40 V N 1.221 120.854 119.914 -0.470 0.000 2.332 40 V HA -0.375 3.745 4.120 -0.001 0.000 0.248 40 V C 2.414 178.228 176.094 -0.466 0.000 1.055 40 V CA 2.494 64.430 62.300 -0.607 0.000 1.038 40 V CB -1.292 30.319 31.823 -0.353 0.000 0.651 40 V HN 0.338 nan 8.190 nan 0.000 0.450 41 Q N 0.868 120.463 119.800 -0.342 0.000 2.248 41 Q HA -0.229 4.111 4.340 -0.001 0.000 0.208 41 Q C 2.139 177.980 176.000 -0.264 0.000 0.984 41 Q CA 2.474 58.112 55.803 -0.274 0.000 0.875 41 Q CB -0.617 27.981 28.738 -0.234 0.000 0.910 41 Q HN 0.814 nan 8.270 nan 0.000 0.433 42 T N -2.100 112.276 114.554 -0.296 0.000 2.962 42 T HA -0.096 4.253 4.350 -0.001 0.000 0.270 42 T C 0.984 175.519 174.700 -0.276 0.000 1.088 42 T CA 0.740 62.691 62.100 -0.249 0.000 1.127 42 T CB -0.456 68.276 68.868 -0.227 0.000 0.883 42 T HN 0.462 nan 8.240 nan 0.000 0.493 43 L N 2.034 123.032 121.223 -0.375 0.000 3.739 43 L HA -0.196 4.143 4.340 -0.001 0.000 0.442 43 L C 0.778 177.482 176.870 -0.276 0.000 1.241 43 L CA 0.046 54.678 54.840 -0.347 0.000 0.819 43 L CB -2.567 39.326 42.059 -0.276 0.000 1.679 43 L HN 0.705 nan 8.230 nan 0.000 0.889 44 S N -2.000 113.506 115.700 -0.323 0.000 2.634 44 S HA 0.263 4.733 4.470 -0.001 0.000 0.261 44 S C 1.279 175.781 174.600 -0.162 0.000 1.271 44 S CA -0.578 57.501 58.200 -0.201 0.000 0.985 44 S CB 1.535 64.639 63.200 -0.161 0.000 0.968 44 S HN 0.275 nan 8.310 nan 0.000 0.568 45 E N 0.497 120.648 120.200 -0.081 0.000 2.065 45 E HA -0.229 4.121 4.350 -0.001 0.000 0.201 45 E C 2.024 178.600 176.600 -0.041 0.000 1.016 45 E CA 1.919 58.291 56.400 -0.046 0.000 0.818 45 E CB -0.621 29.071 29.700 -0.014 0.000 0.749 45 E HN 0.810 nan 8.360 nan 0.000 0.453 46 Q N 0.489 120.285 119.800 -0.007 0.000 2.119 46 Q HA -0.072 4.268 4.340 -0.001 0.000 0.201 46 Q C 2.169 178.143 176.000 -0.043 0.000 0.972 46 Q CA 0.977 56.816 55.803 0.060 0.000 0.847 46 Q CB -0.230 28.642 28.738 0.223 0.000 0.903 46 Q HN 0.110 nan 8.270 nan 0.000 0.433 47 V N 0.637 120.355 119.914 -0.326 0.000 2.295 47 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 47 V C 2.285 178.198 176.094 -0.303 0.000 1.049 47 V CA 2.236 64.142 62.300 -0.656 0.000 1.024 47 V CB -0.615 30.658 31.823 -0.918 0.000 0.648 47 V HN 0.475 nan 8.190 nan 0.000 0.447 48 Q N -0.768 118.912 119.800 -0.200 0.000 2.096 48 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 48 Q C 2.390 178.383 176.000 -0.012 0.000 0.982 48 Q CA 1.538 57.297 55.803 -0.075 0.000 0.850 48 Q CB -0.234 28.478 28.738 -0.042 0.000 0.901 48 Q HN 0.571 nan 8.270 nan 0.000 0.422 49 E N 1.171 121.364 120.200 -0.011 0.000 2.033 49 E HA -0.201 4.149 4.350 -0.001 0.000 0.199 49 E C 1.734 178.356 176.600 0.037 0.000 1.011 49 E CA 1.348 57.761 56.400 0.021 0.000 0.815 49 E CB -0.118 29.602 29.700 0.035 0.000 0.755 49 E HN 0.460 nan 8.360 nan 0.000 0.451 50 E N 0.227 120.454 120.200 0.045 0.000 2.409 50 E HA -0.071 4.279 4.350 -0.001 0.000 0.198 50 E C 2.142 178.780 176.600 0.063 0.000 1.024 50 E CA 0.090 56.537 56.400 0.078 0.000 0.861 50 E CB 0.016 29.808 29.700 0.153 0.000 0.788 50 E HN 0.209 nan 8.360 nan 0.000 0.521 51 L N 0.380 121.623 121.223 0.034 0.000 2.270 51 L HA -0.040 4.300 4.340 -0.001 0.000 0.210 51 L C 2.009 178.943 176.870 0.106 0.000 1.104 51 L CA 0.517 55.399 54.840 0.070 0.000 0.804 51 L CB 0.076 42.177 42.059 0.070 0.000 0.937 51 L HN 0.203 nan 8.230 nan 0.000 0.450 52 L N -1.038 120.232 121.223 0.079 0.000 2.558 52 L HA 0.038 4.378 4.340 -0.001 0.000 0.225 52 L C 1.415 178.306 176.870 0.035 0.000 1.128 52 L CA -0.027 54.840 54.840 0.046 0.000 0.868 52 L CB -0.239 41.834 42.059 0.024 0.000 1.006 52 L HN 0.286 nan 8.230 nan 0.000 0.454 53 S N -1.274 114.455 115.700 0.047 0.000 2.745 53 S HA 0.218 4.688 4.470 -0.001 0.000 0.292 53 S C 0.921 175.553 174.600 0.053 0.000 1.127 53 S CA 0.010 58.237 58.200 0.044 0.000 1.007 53 S CB 1.607 64.838 63.200 0.050 0.000 1.165 53 S HN 0.133 nan 8.310 nan 0.000 0.544 54 S N -1.048 114.682 115.700 0.050 0.000 2.572 54 S HA 0.142 4.611 4.470 -0.001 0.000 0.228 54 S C 1.385 176.025 174.600 0.065 0.000 0.963 54 S CA -0.015 58.217 58.200 0.053 0.000 0.939 54 S CB -0.354 62.870 63.200 0.040 0.000 0.804 54 S HN 0.745 nan 8.310 nan 0.000 0.480 55 Q N 1.145 120.994 119.800 0.082 0.000 2.050 55 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 55 Q C 1.778 177.869 176.000 0.151 0.000 0.980 55 Q CA 1.942 57.809 55.803 0.108 0.000 0.840 55 Q CB -0.267 28.547 28.738 0.127 0.000 0.898 55 Q HN 0.515 nan 8.270 nan 0.000 0.424 56 V N 0.715 120.738 119.914 0.181 0.000 2.295 56 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 56 V C 2.513 178.694 176.094 0.144 0.000 1.049 56 V CA 2.221 64.677 62.300 0.262 0.000 1.024 56 V CB -1.006 30.931 31.823 0.191 0.000 0.648 56 V HN 0.688 nan 8.190 nan 0.000 0.447 57 T N -2.731 111.878 114.554 0.092 0.000 2.867 57 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 57 T C 1.807 176.529 174.700 0.036 0.000 1.057 57 T CA 0.962 63.099 62.100 0.061 0.000 1.136 57 T CB -0.226 68.677 68.868 0.058 0.000 0.874 57 T HN 0.342 nan 8.240 nan 0.000 0.466 58 Q N 1.185 121.005 119.800 0.034 0.000 2.083 58 Q HA 0.042 4.382 4.340 -0.001 0.000 0.198 58 Q C 2.291 178.279 176.000 -0.021 0.000 0.969 58 Q CA 1.309 57.123 55.803 0.017 0.000 0.838 58 Q CB -0.223 28.531 28.738 0.027 0.000 0.900 58 Q HN 0.716 nan 8.270 nan 0.000 0.436 59 E N 0.228 120.393 120.200 -0.059 0.000 2.208 59 E HA -0.051 4.299 4.350 -0.001 0.000 0.193 59 E C 2.055 178.454 176.600 -0.335 0.000 0.988 59 E CA 0.267 56.551 56.400 -0.193 0.000 0.828 59 E CB 0.111 29.675 29.700 -0.228 0.000 0.763 59 E HN 0.225 nan 8.360 nan 0.000 0.478 60 L N 0.563 121.621 121.223 -0.275 0.000 2.109 60 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 60 L C 2.714 179.637 176.870 0.087 0.000 1.086 60 L CA 0.709 55.446 54.840 -0.171 0.000 0.760 60 L CB -0.229 41.792 42.059 -0.063 0.000 0.910 60 L HN 0.079 nan 8.230 nan 0.000 0.437 61 R N 0.549 121.078 120.500 0.050 0.000 2.075 61 R HA -0.158 4.182 4.340 -0.001 0.000 0.232 61 R C 2.198 178.529 176.300 0.051 0.000 1.126 61 R CA 1.459 57.600 56.100 0.068 0.000 0.963 61 R CB -0.173 30.152 30.300 0.042 0.000 0.858 61 R HN 0.308 nan 8.270 nan 0.000 0.435 62 A N 1.411 124.241 122.820 0.017 0.000 1.902 62 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 62 A C 2.310 179.917 177.584 0.037 0.000 1.181 62 A CA 1.186 53.231 52.037 0.013 0.000 0.623 62 A CB -0.520 18.471 19.000 -0.014 0.000 0.818 62 A HN 0.340 nan 8.150 nan 0.000 0.443 63 L N -1.114 120.142 121.223 0.056 0.000 2.093 63 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 63 L C 2.812 179.793 176.870 0.184 0.000 1.085 63 L CA 1.632 56.555 54.840 0.138 0.000 0.755 63 L CB -0.444 41.722 42.059 0.178 0.000 0.904 63 L HN 0.610 nan 8.230 nan 0.000 0.435 64 M N -0.110 119.600 119.600 0.183 0.000 2.132 64 M HA -0.201 4.279 4.480 -0.001 0.000 0.263 64 M C 1.638 177.932 176.300 -0.009 0.000 1.065 64 M CA 1.874 57.168 55.300 -0.010 0.000 1.122 64 M CB -0.145 32.449 32.600 -0.010 0.000 1.365 64 M HN 0.134 nan 8.290 nan 0.000 0.411 65 D N 0.603 121.017 120.400 0.023 0.000 2.117 65 D HA -0.210 4.429 4.640 -0.001 0.000 0.197 65 D C 1.836 178.151 176.300 0.024 0.000 0.987 65 D CA 1.602 55.611 54.000 0.015 0.000 0.829 65 D CB -0.384 40.428 40.800 0.019 0.000 0.961 65 D HN 0.589 nan 8.370 nan 0.000 0.460 66 E N -0.142 120.082 120.200 0.039 0.000 2.077 66 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 66 E C 1.670 178.309 176.600 0.065 0.000 0.989 66 E CA 1.315 57.744 56.400 0.049 0.000 0.800 66 E CB 0.161 29.894 29.700 0.054 0.000 0.746 66 E HN 0.143 nan 8.360 nan 0.000 0.452 67 T N 1.048 115.643 114.554 0.069 0.000 2.708 67 T HA -0.155 4.195 4.350 -0.001 0.000 0.266 67 T C 1.784 176.538 174.700 0.089 0.000 1.037 67 T CA 1.390 63.554 62.100 0.107 0.000 1.146 67 T CB -0.069 68.841 68.868 0.070 0.000 0.865 67 T HN 0.168 nan 8.240 nan 0.000 0.435 68 M N 1.256 120.867 119.600 0.018 0.000 2.175 68 M HA -0.002 4.477 4.480 -0.001 0.000 0.264 68 M C 2.249 178.546 176.300 -0.005 0.000 1.063 68 M CA 1.420 56.709 55.300 -0.018 0.000 1.119 68 M CB -1.049 31.529 32.600 -0.037 0.000 1.377 68 M HN 0.269 nan 8.290 nan 0.000 0.415 69 K N 0.575 120.986 120.400 0.018 0.000 2.026 69 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 69 K C 1.752 178.380 176.600 0.046 0.000 1.048 69 K CA 1.421 57.723 56.287 0.024 0.000 0.929 69 K CB -0.047 32.470 32.500 0.029 0.000 0.713 69 K HN 0.111 nan 8.250 nan 0.000 0.439 70 E N 0.662 120.911 120.200 0.081 0.000 2.150 70 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 70 E C 1.982 178.664 176.600 0.138 0.000 0.985 70 E CA 0.653 57.130 56.400 0.128 0.000 0.814 70 E CB -0.281 29.523 29.700 0.173 0.000 0.752 70 E HN 0.275 nan 8.360 nan 0.000 0.466 71 L N 1.589 122.849 121.223 0.062 0.000 2.046 71 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 71 L C 1.994 178.807 176.870 -0.094 0.000 1.077 71 L CA 1.852 56.608 54.840 -0.141 0.000 0.747 71 L CB -0.363 41.528 42.059 -0.279 0.000 0.896 71 L HN -0.068 nan 8.230 nan 0.000 0.432 72 K N -1.046 119.322 120.400 -0.054 0.000 2.057 72 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 72 K C 2.087 178.683 176.600 -0.007 0.000 1.050 72 K CA 1.296 57.554 56.287 -0.049 0.000 0.935 72 K CB -0.343 32.136 32.500 -0.036 0.000 0.715 72 K HN 0.437 nan 8.250 nan 0.000 0.439 73 A N 0.450 123.294 122.820 0.040 0.000 1.902 73 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 73 A C 2.059 179.709 177.584 0.110 0.000 1.181 73 A CA 1.379 53.456 52.037 0.068 0.000 0.623 73 A CB -0.772 18.280 19.000 0.086 0.000 0.818 73 A HN 0.413 nan 8.150 nan 0.000 0.443 74 Y N 0.704 121.002 120.300 -0.003 0.000 2.145 74 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 74 Y C 2.353 178.248 175.900 -0.009 0.000 1.145 74 Y CA 2.227 60.336 58.100 0.015 0.000 1.148 74 Y CB -0.425 38.050 38.460 0.025 0.000 0.981 74 Y HN 0.347 nan 8.280 nan 0.000 0.507 75 K N -0.721 119.596 120.400 -0.138 0.000 2.063 75 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 75 K C 2.583 179.122 176.600 -0.101 0.000 1.048 75 K CA 1.575 57.739 56.287 -0.205 0.000 0.928 75 K CB -0.502 31.881 32.500 -0.196 0.000 0.713 75 K HN 0.316 nan 8.250 nan 0.000 0.442 76 S N 0.513 116.180 115.700 -0.056 0.000 2.370 76 S HA -0.166 4.303 4.470 -0.001 0.000 0.226 76 S C 1.658 176.242 174.600 -0.025 0.000 1.033 76 S CA 1.563 59.750 58.200 -0.023 0.000 1.011 76 S CB -0.189 63.006 63.200 -0.007 0.000 0.852 76 S HN 0.401 nan 8.310 nan 0.000 0.457 77 E N 0.292 120.472 120.200 -0.034 0.000 2.152 77 E HA 0.017 4.367 4.350 -0.001 0.000 0.192 77 E C 2.097 178.653 176.600 -0.073 0.000 0.983 77 E CA 0.718 57.102 56.400 -0.027 0.000 0.818 77 E CB -0.147 29.567 29.700 0.023 0.000 0.758 77 E HN 0.469 nan 8.360 nan 0.000 0.467 78 L N 0.825 121.951 121.223 -0.160 0.000 2.083 78 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 78 L C 1.879 178.696 176.870 -0.088 0.000 1.083 78 L CA 1.158 55.897 54.840 -0.168 0.000 0.752 78 L CB -0.194 41.717 42.059 -0.248 0.000 0.899 78 L HN 0.117 nan 8.230 nan 0.000 0.433 79 E N -0.407 119.772 120.200 -0.034 0.000 2.515 79 E HA -0.156 4.194 4.350 -0.001 0.000 0.201 79 E C 1.522 178.087 176.600 -0.058 0.000 1.071 79 E CA 0.221 56.598 56.400 -0.039 0.000 0.880 79 E CB 0.218 29.933 29.700 0.027 0.000 0.828 79 E HN 0.308 nan 8.360 nan 0.000 0.540 80 E N 0.036 120.205 120.200 -0.052 0.000 2.442 80 E HA 0.004 4.354 4.350 -0.001 0.000 0.195 80 E C 0.237 176.808 176.600 -0.048 0.000 1.030 80 E CA 0.503 56.879 56.400 -0.040 0.000 0.869 80 E CB 0.516 30.201 29.700 -0.024 0.000 0.857 80 E HN 0.307 nan 8.360 nan 0.000 0.505 81 Q N 0.618 120.377 119.800 -0.067 0.000 2.632 81 Q HA 0.288 4.628 4.340 -0.001 0.000 0.352 81 Q C -0.387 175.553 176.000 -0.100 0.000 0.821 81 Q CA -0.097 55.666 55.803 -0.066 0.000 1.060 81 Q CB 0.949 29.660 28.738 -0.044 0.000 1.429 81 Q HN 0.062 nan 8.270 nan 0.000 0.391 82 L N 0.592 121.735 121.223 -0.133 0.000 2.395 82 L HA 0.347 4.687 4.340 -0.001 0.000 0.269 82 L C 0.932 177.720 176.870 -0.138 0.000 1.133 82 L CA -0.024 54.701 54.840 -0.192 0.000 0.812 82 L CB 0.944 42.846 42.059 -0.261 0.000 1.125 82 L HN 0.084 nan 8.230 nan 0.000 0.452 87 E N 0.137 120.329 120.200 -0.013 0.000 2.038 87 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 87 E C 1.534 178.131 176.600 -0.004 0.000 1.000 87 E CA 2.676 59.070 56.400 -0.010 0.000 0.803 87 E CB -0.223 29.472 29.700 -0.008 0.000 0.750 87 E HN 0.718 nan 8.360 nan 0.000 0.448 88 E N -0.187 120.011 120.200 -0.003 0.000 2.097 88 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 88 E C 1.952 178.555 176.600 0.004 0.000 1.000 88 E CA 2.361 58.761 56.400 0.001 0.000 0.804 88 E CB -0.823 28.877 29.700 -0.000 0.000 0.740 88 E HN 0.264 nan 8.360 nan 0.000 0.454 89 T N -0.228 114.327 114.554 0.002 0.000 2.777 89 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 89 T C 1.766 176.476 174.700 0.017 0.000 1.040 89 T CA 1.370 63.474 62.100 0.007 0.000 1.141 89 T CB -0.311 68.557 68.868 -0.000 0.000 0.868 89 T HN 0.107 nan 8.240 nan 0.000 0.444 90 R N 1.930 122.434 120.500 0.007 0.000 2.081 90 R HA 0.113 4.453 4.340 -0.001 0.000 0.235 90 R C 2.297 178.628 176.300 0.051 0.000 1.131 90 R CA 1.794 57.904 56.100 0.016 0.000 0.960 90 R CB -1.066 29.226 30.300 -0.014 0.000 0.856 90 R HN 0.335 nan 8.270 nan 0.000 0.436 91 A N 0.320 123.158 122.820 0.029 0.000 2.015 91 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 91 A C 2.213 179.814 177.584 0.027 0.000 1.163 91 A CA 1.523 53.576 52.037 0.027 0.000 0.646 91 A CB -0.516 18.491 19.000 0.012 0.000 0.806 91 A HN 0.428 nan 8.150 nan 0.000 0.448 92 R N -0.258 120.259 120.500 0.027 0.000 2.075 92 R HA 0.078 4.417 4.340 -0.001 0.000 0.226 92 R C 1.764 178.083 176.300 0.032 0.000 1.114 92 R CA 1.180 57.293 56.100 0.021 0.000 0.972 92 R CB -0.402 29.908 30.300 0.017 0.000 0.869 92 R HN 0.445 nan 8.270 nan 0.000 0.437 93 L N 0.390 121.655 121.223 0.070 0.000 2.141 93 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 93 L C 2.626 179.545 176.870 0.081 0.000 1.094 93 L CA 1.309 56.217 54.840 0.114 0.000 0.763 93 L CB -0.431 41.761 42.059 0.221 0.000 0.908 93 L HN 0.303 nan 8.230 nan 0.000 0.437 94 S N -0.078 115.689 115.700 0.113 0.000 2.402 94 S HA -0.197 4.272 4.470 -0.001 0.000 0.229 94 S C 2.059 176.618 174.600 -0.069 0.000 1.021 94 S CA 1.312 59.517 58.200 0.008 0.000 0.974 94 S CB -0.011 63.239 63.200 0.083 0.000 0.800 94 S HN 0.362 nan 8.310 nan 0.000 0.484 95 K N 0.419 120.800 120.400 -0.032 0.000 2.116 95 K HA 0.019 4.338 4.320 -0.001 0.000 0.203 95 K C 1.906 178.472 176.600 -0.057 0.000 1.052 95 K CA 1.168 57.430 56.287 -0.042 0.000 0.952 95 K CB -0.172 32.315 32.500 -0.021 0.000 0.729 95 K HN 0.406 nan 8.250 nan 0.000 0.446 96 E N 0.619 120.789 120.200 -0.051 0.000 2.106 96 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 96 E C 1.919 178.461 176.600 -0.096 0.000 0.984 96 E CA 0.780 57.147 56.400 -0.054 0.000 0.806 96 E CB 0.007 29.689 29.700 -0.029 0.000 0.750 96 E HN 0.156 nan 8.360 nan 0.000 0.458 97 L N 1.231 122.360 121.223 -0.156 0.000 2.056 97 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 97 L C 2.099 178.845 176.870 -0.207 0.000 1.078 97 L CA 1.749 56.444 54.840 -0.242 0.000 0.749 97 L CB -0.396 41.383 42.059 -0.467 0.000 0.901 97 L HN 0.061 nan 8.230 nan 0.000 0.433 98 Q N -0.540 119.156 119.800 -0.175 0.000 2.135 98 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 98 Q C 2.171 178.108 176.000 -0.106 0.000 0.981 98 Q CA 1.733 57.454 55.803 -0.136 0.000 0.856 98 Q CB -0.303 28.373 28.738 -0.102 0.000 0.902 98 Q HN 0.685 nan 8.270 nan 0.000 0.425 99 A N 0.822 123.588 122.820 -0.089 0.000 1.897 99 A HA -0.019 4.301 4.320 -0.001 0.000 0.215 99 A C 2.315 179.857 177.584 -0.071 0.000 1.181 99 A CA 1.518 53.516 52.037 -0.066 0.000 0.620 99 A CB -0.555 18.415 19.000 -0.049 0.000 0.821 99 A HN 0.369 nan 8.150 nan 0.000 0.443 100 A N -0.742 122.026 122.820 -0.087 0.000 1.933 100 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 100 A C 2.122 179.643 177.584 -0.105 0.000 1.175 100 A CA 1.682 53.668 52.037 -0.085 0.000 0.628 100 A CB -0.560 18.383 19.000 -0.095 0.000 0.814 100 A HN 0.638 nan 8.150 nan 0.000 0.444 101 Q N -0.780 118.936 119.800 -0.140 0.000 2.084 101 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 101 Q C 2.450 178.385 176.000 -0.108 0.000 0.978 101 Q CA 1.435 57.144 55.803 -0.157 0.000 0.844 101 Q CB -0.366 28.265 28.738 -0.178 0.000 0.898 101 Q HN 0.702 nan 8.270 nan 0.000 0.426 102 A N 1.124 123.893 122.820 -0.085 0.000 1.877 102 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 102 A C 1.972 179.529 177.584 -0.046 0.000 1.186 102 A CA 1.267 53.267 52.037 -0.060 0.000 0.620 102 A CB -0.433 18.537 19.000 -0.049 0.000 0.822 102 A HN 0.224 nan 8.150 nan 0.000 0.443 103 R N -1.213 119.262 120.500 -0.042 0.000 2.096 103 R HA -0.172 4.168 4.340 -0.001 0.000 0.240 103 R C 2.138 178.425 176.300 -0.023 0.000 1.139 103 R CA 1.627 57.713 56.100 -0.024 0.000 0.952 103 R CB -0.700 29.588 30.300 -0.019 0.000 0.854 103 R HN 0.490 nan 8.270 nan 0.000 0.436 104 L N 0.331 121.530 121.223 -0.039 0.000 2.017 104 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 104 L C 2.274 179.104 176.870 -0.066 0.000 1.073 104 L CA 2.111 56.925 54.840 -0.043 0.000 0.745 104 L CB -0.853 41.174 42.059 -0.052 0.000 0.894 104 L HN 0.221 nan 8.230 nan 0.000 0.432 105 G N -1.329 107.429 108.800 -0.071 0.000 2.418 105 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 105 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 105 G C 1.602 176.477 174.900 -0.043 0.000 1.158 105 G CA 0.746 45.803 45.100 -0.072 0.000 0.771 105 G HN 0.603 nan 8.290 nan 0.000 0.545 106 A N 1.057 123.862 122.820 -0.025 0.000 1.902 106 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 106 A C 2.100 179.693 177.584 0.015 0.000 1.181 106 A CA 2.080 54.116 52.037 -0.002 0.000 0.623 106 A CB -0.401 18.599 19.000 0.001 0.000 0.818 106 A HN 0.277 nan 8.150 nan 0.000 0.443 107 D N -0.049 120.361 120.400 0.016 0.000 2.092 107 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 107 D C 2.057 178.401 176.300 0.073 0.000 0.994 107 D CA 1.624 55.654 54.000 0.051 0.000 0.828 107 D CB -0.426 40.409 40.800 0.058 0.000 0.963 107 D HN 0.498 nan 8.370 nan 0.000 0.450 108 M N 0.286 119.895 119.600 0.014 0.000 2.213 108 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 108 M C 1.911 178.281 176.300 0.117 0.000 1.062 108 M CA 1.012 56.336 55.300 0.040 0.000 1.105 108 M CB -0.106 32.311 32.600 -0.305 0.000 1.385 108 M HN -0.112 nan 8.290 nan 0.000 0.417 109 E N 0.714 120.947 120.200 0.055 0.000 2.107 109 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 109 E C 1.494 178.130 176.600 0.061 0.000 0.982 109 E CA 1.101 57.535 56.400 0.057 0.000 0.809 109 E CB -0.248 29.469 29.700 0.029 0.000 0.756 109 E HN 0.422 nan 8.360 nan 0.000 0.459 110 D N -0.115 120.320 120.400 0.058 0.000 2.144 110 D HA -0.107 4.533 4.640 -0.001 0.000 0.199 110 D C 2.056 178.375 176.300 0.032 0.000 0.984 110 D CA 0.590 54.616 54.000 0.043 0.000 0.834 110 D CB -0.070 40.759 40.800 0.049 0.000 0.955 110 D HN 0.005 nan 8.370 nan 0.000 0.465 111 V N 0.935 120.894 119.914 0.076 0.000 2.261 111 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 111 V C 2.518 178.643 176.094 0.050 0.000 1.047 111 V CA 1.526 63.865 62.300 0.066 0.000 1.015 111 V CB -0.338 31.588 31.823 0.171 0.000 0.642 111 V HN 0.144 nan 8.190 nan 0.000 0.446 112 R N 0.040 120.598 120.500 0.096 0.000 2.096 112 R HA -0.170 4.170 4.340 -0.001 0.000 0.240 112 R C 2.454 178.782 176.300 0.047 0.000 1.139 112 R CA 1.715 57.863 56.100 0.079 0.000 0.952 112 R CB -0.994 29.364 30.300 0.096 0.000 0.854 112 R HN 0.613 nan 8.270 nan 0.000 0.436 113 G N 0.776 109.599 108.800 0.038 0.000 2.418 113 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 113 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 113 G C 1.536 176.443 174.900 0.012 0.000 1.158 113 G CA 0.695 45.811 45.100 0.026 0.000 0.771 113 G HN 0.179 nan 8.290 nan 0.000 0.545 114 R N 0.386 120.872 120.500 -0.023 0.000 2.115 114 R HA 0.141 4.481 4.340 -0.001 0.000 0.230 114 R C 2.468 178.765 176.300 -0.004 0.000 1.111 114 R CA 0.966 57.027 56.100 -0.065 0.000 0.976 114 R CB -0.698 29.472 30.300 -0.216 0.000 0.870 114 R HN 0.422 nan 8.270 nan 0.000 0.445 115 L N -0.788 120.439 121.223 0.006 0.000 2.156 115 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 115 L C 2.139 179.070 176.870 0.102 0.000 1.095 115 L CA 0.563 55.431 54.840 0.046 0.000 0.770 115 L CB -0.276 41.791 42.059 0.014 0.000 0.914 115 L HN -0.003 nan 8.230 nan 0.000 0.439 116 V N -0.199 119.755 119.914 0.066 0.000 2.427 116 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 116 V C 2.474 178.602 176.094 0.056 0.000 1.051 116 V CA 1.781 64.116 62.300 0.058 0.000 1.048 116 V CB -0.429 31.418 31.823 0.041 0.000 0.666 116 V HN 0.534 nan 8.190 nan 0.000 0.456 117 Q N -0.711 119.124 119.800 0.058 0.000 2.084 117 Q HA -0.279 4.061 4.340 -0.001 0.000 0.202 117 Q C 2.282 178.319 176.000 0.062 0.000 0.978 117 Q CA 2.321 58.154 55.803 0.051 0.000 0.844 117 Q CB -0.340 28.430 28.738 0.053 0.000 0.898 117 Q HN 0.734 nan 8.270 nan 0.000 0.426 118 Y N 1.337 121.628 120.300 -0.016 0.000 2.081 118 Y HA -0.318 4.231 4.550 -0.001 0.000 0.280 118 Y C 2.468 178.358 175.900 -0.016 0.000 1.163 118 Y CA 2.437 60.526 58.100 -0.018 0.000 1.135 118 Y CB -0.419 38.022 38.460 -0.033 0.000 0.970 118 Y HN 0.112 nan 8.280 nan 0.000 0.498 119 R N -0.020 120.461 120.500 -0.032 0.000 2.103 119 R HA -0.150 4.189 4.340 -0.001 0.000 0.242 119 R C 2.410 178.617 176.300 -0.154 0.000 1.142 119 R CA 1.888 57.920 56.100 -0.113 0.000 0.960 119 R CB -1.008 29.302 30.300 0.018 0.000 0.858 119 R HN 0.526 nan 8.270 nan 0.000 0.439 120 G N 0.152 108.896 108.800 -0.094 0.000 2.403 120 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 120 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 120 G C 1.065 175.901 174.900 -0.107 0.000 1.154 120 G CA 0.571 45.625 45.100 -0.077 0.000 0.784 120 G HN 0.428 nan 8.290 nan 0.000 0.538 121 E N 0.211 120.327 120.200 -0.140 0.000 2.106 121 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 121 E C 2.690 179.177 176.600 -0.188 0.000 0.984 121 E CA 0.761 57.080 56.400 -0.136 0.000 0.806 121 E CB -0.112 29.522 29.700 -0.109 0.000 0.750 121 E HN 0.315 nan 8.360 nan 0.000 0.458 122 V N 1.706 121.429 119.914 -0.320 0.000 2.343 122 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 122 V C 2.387 178.385 176.094 -0.160 0.000 1.051 122 V CA 1.515 63.642 62.300 -0.289 0.000 1.036 122 V CB -0.383 31.191 31.823 -0.415 0.000 0.654 122 V HN 0.223 nan 8.190 nan 0.000 0.451 123 Q N -0.182 119.536 119.800 -0.137 0.000 2.124 123 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 123 Q C 2.408 178.368 176.000 -0.066 0.000 0.977 123 Q CA 1.806 57.559 55.803 -0.084 0.000 0.850 123 Q CB -0.610 28.088 28.738 -0.067 0.000 0.901 123 Q HN 0.655 nan 8.270 nan 0.000 0.429 124 A N 0.301 123.080 122.820 -0.070 0.000 2.015 124 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 124 A C 1.919 179.476 177.584 -0.046 0.000 1.163 124 A CA 1.006 53.014 52.037 -0.050 0.000 0.646 124 A CB -0.256 18.716 19.000 -0.046 0.000 0.806 124 A HN 0.205 nan 8.150 nan 0.000 0.448 125 M N -0.885 118.680 119.600 -0.058 0.000 2.557 125 M HA 0.144 4.623 4.480 -0.001 0.000 0.259 125 M C 0.502 176.780 176.300 -0.037 0.000 1.086 125 M CA 0.500 55.772 55.300 -0.046 0.000 1.096 125 M CB -1.175 31.391 32.600 -0.056 0.000 1.424 125 M HN 0.443 nan 8.290 nan 0.000 0.488 126 L N 0.614 121.814 121.223 -0.038 0.000 3.678 126 L HA -0.317 4.022 4.340 -0.001 0.000 0.425 126 L C 0.947 177.801 176.870 -0.026 0.000 1.240 126 L CA 0.271 55.094 54.840 -0.029 0.000 0.876 126 L CB -2.718 39.328 42.059 -0.022 0.000 1.766 126 L HN 0.641 nan 8.230 nan 0.000 0.917 127 G N -1.813 106.969 108.800 -0.030 0.000 2.213 127 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.236 127 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.236 127 G C 0.314 175.201 174.900 -0.021 0.000 0.991 127 G CA 0.394 45.480 45.100 -0.024 0.000 0.629 127 G HN 0.514 nan 8.290 nan 0.000 0.517 128 Q N 0.792 120.578 119.800 -0.023 0.000 2.524 128 Q HA 0.447 4.787 4.340 -0.001 0.000 0.246 128 Q C 1.010 177.000 176.000 -0.016 0.000 1.063 128 Q CA 0.497 56.290 55.803 -0.018 0.000 0.945 128 Q CB 0.659 29.387 28.738 -0.017 0.000 1.292 128 Q HN 0.455 nan 8.270 nan 0.000 0.518 129 S N 0.091 115.785 115.700 -0.010 0.000 2.552 129 S HA -0.023 4.447 4.470 -0.001 0.000 0.289 129 S C 0.701 175.301 174.600 -0.001 0.000 1.304 129 S CA 0.278 58.476 58.200 -0.004 0.000 1.063 129 S CB 0.305 63.504 63.200 -0.001 0.000 0.848 129 S HN 0.714 nan 8.310 nan 0.000 0.499 130 T N 0.987 115.546 114.554 0.009 0.000 3.134 130 T HA 0.232 4.582 4.350 -0.001 0.000 0.260 130 T C 1.118 175.851 174.700 0.054 0.000 1.027 130 T CA 0.254 62.371 62.100 0.027 0.000 0.913 130 T CB 0.053 68.940 68.868 0.033 0.000 1.046 130 T HN 0.777 nan 8.240 nan 0.000 0.553 131 E N 2.031 122.249 120.200 0.030 0.000 2.049 131 E HA -0.246 4.104 4.350 -0.001 0.000 0.198 131 E C 1.974 178.591 176.600 0.029 0.000 1.007 131 E CA 1.623 58.037 56.400 0.024 0.000 0.809 131 E CB -0.227 29.479 29.700 0.009 0.000 0.749 131 E HN 0.312 nan 8.360 nan 0.000 0.450 132 E N 0.462 120.678 120.200 0.026 0.000 2.110 132 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 132 E C 2.249 178.877 176.600 0.048 0.000 0.988 132 E CA 0.754 57.170 56.400 0.027 0.000 0.804 132 E CB -0.312 29.399 29.700 0.019 0.000 0.745 132 E HN 0.415 nan 8.360 nan 0.000 0.458 133 L N 0.178 121.444 121.223 0.071 0.000 2.083 133 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 133 L C 2.538 179.515 176.870 0.178 0.000 1.083 133 L CA 1.107 56.022 54.840 0.126 0.000 0.752 133 L CB -0.125 42.009 42.059 0.126 0.000 0.899 133 L HN 0.066 nan 8.230 nan 0.000 0.433 134 R N -1.182 119.405 120.500 0.144 0.000 2.115 134 R HA -0.091 4.248 4.340 -0.001 0.000 0.226 134 R C 2.160 178.450 176.300 -0.016 0.000 1.100 134 R CA 0.772 56.897 56.100 0.040 0.000 0.980 134 R CB -0.157 30.150 30.300 0.012 0.000 0.875 134 R HN 0.186 nan 8.270 nan 0.000 0.445 135 V N 1.368 121.287 119.914 0.008 0.000 2.358 135 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 135 V C 2.347 178.444 176.094 0.005 0.000 1.047 135 V CA 1.663 63.961 62.300 -0.004 0.000 1.035 135 V CB -0.377 31.448 31.823 0.003 0.000 0.658 135 V HN 0.297 nan 8.190 nan 0.000 0.452 136 R N -0.189 120.329 120.500 0.030 0.000 2.066 136 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 136 R C 2.206 178.543 176.300 0.063 0.000 1.131 136 R CA 1.303 57.431 56.100 0.047 0.000 0.955 136 R CB -1.210 29.130 30.300 0.066 0.000 0.851 136 R HN 0.432 nan 8.270 nan 0.000 0.432 137 L N 1.449 122.698 121.223 0.043 0.000 2.042 137 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 137 L C 2.353 179.194 176.870 -0.048 0.000 1.076 137 L CA 2.046 56.879 54.840 -0.012 0.000 0.749 137 L CB -0.848 41.109 42.059 -0.170 0.000 0.893 137 L HN 0.191 nan 8.230 nan 0.000 0.432 138 A N -0.697 122.079 122.820 -0.074 0.000 1.883 138 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 138 A C 2.470 180.039 177.584 -0.026 0.000 1.186 138 A CA 2.515 54.505 52.037 -0.079 0.000 0.624 138 A CB -1.234 17.718 19.000 -0.080 0.000 0.822 138 A HN 0.699 nan 8.150 nan 0.000 0.444 139 S N -1.235 114.470 115.700 0.007 0.000 2.368 139 S HA -0.236 4.234 4.470 -0.001 0.000 0.224 139 S C 1.912 176.561 174.600 0.081 0.000 1.029 139 S CA 1.427 59.643 58.200 0.027 0.000 0.988 139 S CB -0.919 62.291 63.200 0.015 0.000 0.838 139 S HN 0.791 nan 8.310 nan 0.000 0.462 140 H N 1.105 120.165 119.070 -0.016 0.000 2.357 140 H HA 0.139 4.695 4.556 -0.000 0.000 0.301 140 H C 2.120 177.445 175.328 -0.005 0.000 1.082 140 H CA 1.242 57.288 56.048 -0.003 0.000 1.342 140 H CB -0.124 29.640 29.762 0.004 0.000 1.389 140 H HN 0.270 nan 8.280 nan 0.000 0.511 141 L N 0.270 121.536 121.223 0.072 0.000 2.079 141 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 141 L C 2.789 179.670 176.870 0.018 0.000 1.081 141 L CA 1.264 56.092 54.840 -0.021 0.000 0.752 141 L CB -0.346 41.656 42.059 -0.095 0.000 0.896 141 L HN 0.304 nan 8.230 nan 0.000 0.433 142 R N 0.344 120.860 120.500 0.027 0.000 2.091 142 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 142 R C 2.310 178.659 176.300 0.082 0.000 1.136 142 R CA 1.589 57.709 56.100 0.033 0.000 0.959 142 R CB 0.024 30.338 30.300 0.023 0.000 0.856 142 R HN 0.252 nan 8.270 nan 0.000 0.437 143 K N -0.074 120.391 120.400 0.108 0.000 2.103 143 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 143 K C 2.043 178.732 176.600 0.147 0.000 1.052 143 K CA 1.160 57.520 56.287 0.122 0.000 0.945 143 K CB -0.041 32.529 32.500 0.117 0.000 0.722 143 K HN 0.190 nan 8.250 nan 0.000 0.443 144 L N 0.443 121.764 121.223 0.164 0.000 2.093 144 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 144 L C 2.371 179.343 176.870 0.171 0.000 1.085 144 L CA 1.189 56.115 54.840 0.143 0.000 0.755 144 L CB -0.259 41.846 42.059 0.076 0.000 0.904 144 L HN 0.118 nan 8.230 nan 0.000 0.435 145 R N -0.228 120.373 120.500 0.169 0.000 2.148 145 R HA -0.097 4.243 4.340 -0.001 0.000 0.223 145 R C 2.270 178.794 176.300 0.373 0.000 1.088 145 R CA 0.788 57.053 56.100 0.276 0.000 0.985 145 R CB -0.045 30.308 30.300 0.089 0.000 0.880 145 R HN 0.278 nan 8.270 nan 0.000 0.451 146 K N 0.426 120.968 120.400 0.236 0.000 2.025 146 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 146 K C 2.164 178.858 176.600 0.157 0.000 1.049 146 K CA 1.340 57.743 56.287 0.194 0.000 0.933 146 K CB -0.048 32.530 32.500 0.130 0.000 0.714 146 K HN 0.018 nan 8.250 nan 0.000 0.438 147 R N 1.056 121.642 120.500 0.143 0.000 2.096 147 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 147 R C 2.256 178.623 176.300 0.111 0.000 1.127 147 R CA 1.142 57.308 56.100 0.109 0.000 0.968 147 R CB -0.296 30.065 30.300 0.103 0.000 0.861 147 R HN 0.113 nan 8.270 nan 0.000 0.440 148 L N 0.507 121.834 121.223 0.173 0.000 2.093 148 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 148 L C 1.975 178.884 176.870 0.064 0.000 1.085 148 L CA 1.464 56.408 54.840 0.173 0.000 0.755 148 L CB -0.514 41.752 42.059 0.345 0.000 0.904 148 L HN 0.323 nan 8.230 nan 0.000 0.435 149 L N -0.221 121.016 121.223 0.023 0.000 2.056 149 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 149 L C 2.765 179.580 176.870 -0.092 0.000 1.078 149 L CA 1.869 56.582 54.840 -0.211 0.000 0.749 149 L CB -0.715 41.215 42.059 -0.215 0.000 0.901 149 L HN 0.368 nan 8.230 nan 0.000 0.433 150 R N -0.606 119.890 120.500 -0.008 0.000 2.083 150 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 150 R C 1.767 178.068 176.300 0.002 0.000 1.137 150 R CA 2.039 58.141 56.100 0.004 0.000 0.951 150 R CB -0.272 30.047 30.300 0.030 0.000 0.851 150 R HN 0.372 nan 8.270 nan 0.000 0.434 151 D N -0.019 120.387 120.400 0.011 0.000 2.183 151 D HA -0.047 4.593 4.640 -0.001 0.000 0.203 151 D C 1.669 177.976 176.300 0.012 0.000 0.969 151 D CA 1.288 55.294 54.000 0.010 0.000 0.842 151 D CB -0.128 40.681 40.800 0.015 0.000 0.957 151 D HN 0.414 nan 8.370 nan 0.000 0.484 152 A N 0.828 123.652 122.820 0.005 0.000 1.930 152 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 152 A C 1.957 179.576 177.584 0.059 0.000 1.175 152 A CA 1.884 53.949 52.037 0.047 0.000 0.627 152 A CB -0.535 18.443 19.000 -0.037 0.000 0.815 152 A HN 0.179 nan 8.150 nan 0.000 0.443 153 D N -0.298 120.099 120.400 -0.005 0.000 2.097 153 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 153 D C 1.629 177.946 176.300 0.029 0.000 0.984 153 D CA 1.625 55.626 54.000 0.001 0.000 0.826 153 D CB -0.212 40.574 40.800 -0.024 0.000 0.973 153 D HN 0.454 nan 8.370 nan 0.000 0.460 154 D N -1.018 119.393 120.400 0.020 0.000 2.097 154 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 154 D C 2.041 178.354 176.300 0.020 0.000 0.989 154 D CA 1.016 55.026 54.000 0.016 0.000 0.827 154 D CB -0.261 40.543 40.800 0.005 0.000 0.966 154 D HN 0.247 nan 8.370 nan 0.000 0.456 155 L N 0.518 121.753 121.223 0.021 0.000 2.042 155 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 155 L C 2.131 179.034 176.870 0.056 0.000 1.076 155 L CA 1.774 56.610 54.840 -0.007 0.000 0.749 155 L CB -0.791 41.242 42.059 -0.044 0.000 0.893 155 L HN 0.156 nan 8.230 nan 0.000 0.432 156 Q N -0.612 119.291 119.800 0.172 0.000 2.084 156 Q HA -0.235 4.105 4.340 -0.001 0.000 0.202 156 Q C 2.273 178.363 176.000 0.150 0.000 0.978 156 Q CA 1.844 57.800 55.803 0.255 0.000 0.844 156 Q CB -0.098 28.775 28.738 0.225 0.000 0.898 156 Q HN 0.514 nan 8.270 nan 0.000 0.426 157 K N 0.227 120.681 120.400 0.090 0.000 2.147 157 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 157 K C 2.057 178.695 176.600 0.063 0.000 1.049 157 K CA 0.987 57.313 56.287 0.066 0.000 0.936 157 K CB 0.061 32.586 32.500 0.042 0.000 0.722 157 K HN 0.084 nan 8.250 nan 0.000 0.446 158 R N 0.267 120.793 120.500 0.045 0.000 2.090 158 R HA -0.005 4.335 4.340 -0.001 0.000 0.228 158 R C 2.209 178.540 176.300 0.050 0.000 1.110 158 R CA 0.834 56.950 56.100 0.026 0.000 0.973 158 R CB -0.160 30.122 30.300 -0.029 0.000 0.869 158 R HN 0.150 nan 8.270 nan 0.000 0.440 159 L N 0.145 121.404 121.223 0.061 0.000 2.156 159 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 159 L C 2.589 179.566 176.870 0.178 0.000 1.095 159 L CA 0.817 55.724 54.840 0.112 0.000 0.770 159 L CB -0.447 41.724 42.059 0.186 0.000 0.914 159 L HN 0.209 nan 8.230 nan 0.000 0.439 160 A N -0.315 122.600 122.820 0.160 0.000 1.978 160 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 160 A C 2.371 180.020 177.584 0.108 0.000 1.170 160 A CA 2.179 54.298 52.037 0.137 0.000 0.636 160 A CB -0.791 18.273 19.000 0.106 0.000 0.810 160 A HN 0.331 nan 8.150 nan 0.000 0.448 161 V N -2.596 117.382 119.914 0.106 0.000 2.500 161 V HA 0.090 4.210 4.120 -0.001 0.000 0.243 161 V C 1.453 177.602 176.094 0.092 0.000 1.039 161 V CA 0.640 62.990 62.300 0.082 0.000 1.053 161 V CB -0.734 31.132 31.823 0.072 0.000 0.695 161 V HN 0.467 nan 8.190 nan 0.000 0.463 162 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 162 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 162 Y CA 0.000 58.074 58.100 -0.044 0.000 1.940 162 Y CB 0.000 38.421 38.460 -0.065 0.000 1.050 162 Y HN 0.000 nan 8.280 nan 0.000 0.758