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 1ucy_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.026 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 17 V N 5.482 125.412 119.914 0.027 0.000 2.398 17 V HA 0.456 4.577 4.120 0.001 0.000 0.286 17 V C 0.548 176.656 176.094 0.023 0.000 1.026 17 V CA -0.245 62.072 62.300 0.028 0.000 0.868 17 V CB 1.344 33.185 31.823 0.031 0.000 0.982 17 V HN 0.882 nan 8.190 nan 0.000 0.443 18 E N 1.722 121.935 120.200 0.021 0.000 2.957 18 E HA -0.155 4.195 4.350 0.001 0.000 0.287 18 E C 0.485 177.094 176.600 0.015 0.000 0.976 18 E CA 0.967 57.379 56.400 0.019 0.000 0.907 18 E CB -1.101 28.611 29.700 0.020 0.000 1.456 18 E HN 0.989 nan 8.360 nan 0.000 0.421 19 G N 0.056 108.863 108.800 0.011 0.000 2.642 19 G HA2 0.638 4.598 3.960 0.001 0.000 0.291 19 G HA3 0.638 4.598 3.960 0.001 0.000 0.291 19 G C 0.029 174.931 174.900 0.004 0.000 1.345 19 G CA -0.185 44.917 45.100 0.005 0.000 1.043 19 G HN 0.093 nan 8.290 nan 0.000 0.528 20 Q N -0.828 118.972 119.800 -0.000 0.000 2.544 20 Q HA 0.412 4.752 4.340 0.001 0.000 0.291 20 Q C -1.723 174.277 176.000 -0.000 0.000 1.068 20 Q CA -0.963 54.843 55.803 0.005 0.000 0.785 20 Q CB 1.655 30.399 28.738 0.010 0.000 1.481 20 Q HN 0.292 nan 8.270 nan 0.000 0.430 21 D N 1.179 121.586 120.400 0.012 0.000 2.458 21 D HA 0.332 4.973 4.640 0.001 0.000 0.243 21 D C -0.550 175.781 176.300 0.052 0.000 1.146 21 D CA 0.460 54.475 54.000 0.024 0.000 0.877 21 D CB 0.929 41.759 40.800 0.050 0.000 1.176 21 D HN 0.623 nan 8.370 nan 0.000 0.461 22 A N 2.975 125.844 122.820 0.081 0.000 2.340 22 A HA 0.230 4.550 4.320 0.001 0.000 0.268 22 A C 0.419 178.100 177.584 0.160 0.000 1.100 22 A CA -0.502 51.602 52.037 0.112 0.000 0.803 22 A CB 0.289 19.346 19.000 0.096 0.000 1.043 22 A HN 0.563 nan 8.150 nan 0.000 0.488 23 E N 0.180 120.398 120.200 0.030 0.000 2.418 23 E HA 0.266 4.617 4.350 0.001 0.000 0.261 23 E C 0.408 176.899 176.600 -0.183 0.000 1.070 23 E CA -0.072 56.300 56.400 -0.047 0.000 0.931 23 E CB 0.771 30.442 29.700 -0.048 0.000 0.954 23 E HN 0.658 nan 8.360 nan 0.000 0.439 24 V N 0.997 120.720 119.914 -0.319 0.000 2.843 24 V HA 0.353 4.473 4.120 0.001 0.000 0.305 24 V C 1.139 177.149 176.094 -0.141 0.000 1.065 24 V CA 0.510 62.538 62.300 -0.453 0.000 1.116 24 V CB 0.402 32.023 31.823 -0.336 0.000 0.968 24 V HN 0.925 nan 8.190 nan 0.000 0.487 25 G N 2.842 111.617 108.800 -0.040 0.000 2.189 25 G HA2 -0.303 3.658 3.960 0.001 0.000 0.267 25 G HA3 -0.303 3.658 3.960 0.001 0.000 0.267 25 G C 0.475 175.264 174.900 -0.186 0.000 0.975 25 G CA 0.755 45.824 45.100 -0.051 0.000 0.644 25 G HN 1.478 nan 8.290 nan 0.000 0.537 26 L N 0.807 121.928 121.223 -0.171 0.000 2.079 26 L HA 0.304 4.645 4.340 0.001 0.000 0.210 26 L C 1.740 178.399 176.870 -0.352 0.000 1.081 26 L CA 2.719 57.445 54.840 -0.189 0.000 0.752 26 L CB 0.127 42.122 42.059 -0.106 0.000 0.896 26 L HN 0.453 nan 8.230 nan 0.000 0.433 27 S N -0.485 114.941 115.700 -0.456 0.000 2.112 27 S HA 0.372 4.842 4.470 0.001 0.000 0.151 27 S C -1.785 172.281 174.600 -0.890 0.000 1.723 27 S CA -1.074 56.603 58.200 -0.871 0.000 1.263 27 S CB 0.393 63.345 63.200 -0.414 0.000 1.194 27 S HN 0.175 nan 8.310 nan 0.000 0.419 28 P HA -0.025 nan 4.420 nan 0.000 0.228 28 P C 0.663 177.879 177.300 -0.141 0.000 1.151 28 P CA 0.665 63.533 63.100 -0.387 0.000 0.770 28 P CB -0.269 31.277 31.700 -0.257 0.000 0.786 29 W N -0.828 120.537 121.300 0.108 0.000 3.197 29 W HA 0.401 5.061 4.660 0.001 0.000 0.274 29 W C 0.656 177.235 176.519 0.100 0.000 1.297 29 W CA -0.620 56.785 57.345 0.101 0.000 1.662 29 W CB -1.427 28.085 29.460 0.086 0.000 1.106 29 W HN -0.153 nan 8.180 nan 0.000 0.663 30 Q N 2.346 122.209 119.800 0.105 0.000 2.262 30 Q HA 0.273 4.613 4.340 0.001 0.000 0.272 30 Q C -0.702 175.438 176.000 0.233 0.000 1.076 30 Q CA 0.230 56.125 55.803 0.154 0.000 0.905 30 Q CB 0.718 29.455 28.738 -0.000 0.000 1.182 30 Q HN 0.116 nan 8.270 nan 0.000 0.390 31 V N 5.641 125.712 119.914 0.261 0.000 2.667 31 V HA 0.447 4.567 4.120 0.001 0.000 0.308 31 V C -0.209 176.072 176.094 0.311 0.000 1.048 31 V CA -0.859 61.591 62.300 0.250 0.000 0.928 31 V CB 1.891 33.829 31.823 0.191 0.000 1.004 31 V HN 0.899 nan 8.190 nan 0.000 0.444 32 M N 4.479 124.222 119.600 0.239 0.000 2.114 32 M HA 0.526 5.006 4.480 0.001 0.000 0.332 32 M C -1.589 174.799 176.300 0.147 0.000 1.014 32 M CA -0.790 54.624 55.300 0.190 0.000 0.956 32 M CB 1.163 33.728 32.600 -0.058 0.000 1.551 32 M HN 0.549 nan 8.290 nan 0.000 0.427 33 L N 5.966 127.290 121.223 0.168 0.000 2.313 33 L HA 0.437 4.778 4.340 0.001 0.000 0.282 33 L C -1.307 175.684 176.870 0.202 0.000 1.092 33 L CA 0.468 55.396 54.840 0.147 0.000 0.831 33 L CB 0.625 42.746 42.059 0.104 0.000 1.159 33 L HN 0.640 nan 8.230 nan 0.000 0.442 34 F N 4.205 124.147 119.950 -0.014 0.000 2.588 34 F HA 0.601 5.129 4.527 0.001 0.000 0.314 34 F C 0.201 175.984 175.800 -0.028 0.000 1.069 34 F CA -0.722 57.258 58.000 -0.033 0.000 0.931 34 F CB 1.429 40.395 39.000 -0.055 0.000 1.260 34 F HN 0.411 nan 8.300 nan 0.000 0.465 35 R N 0.749 121.029 120.500 -0.367 0.000 2.751 35 R HA 0.508 4.849 4.340 0.001 0.000 0.217 35 R C -0.580 175.630 176.300 -0.150 0.000 1.436 35 R CA -0.632 55.332 56.100 -0.225 0.000 1.006 35 R CB 1.053 31.188 30.300 -0.276 0.000 2.065 35 R HN 0.645 nan 8.270 nan 0.000 0.525 36 S N 1.909 117.573 115.700 -0.059 0.000 2.488 36 S HA 0.202 4.673 4.470 0.001 0.000 0.278 36 S C -2.044 172.512 174.600 -0.074 0.000 1.259 36 S CA -1.175 56.988 58.200 -0.063 0.000 1.061 36 S CB 0.740 63.917 63.200 -0.038 0.000 0.910 36 S HN 0.313 nan 8.310 nan 0.000 0.491 37 P HA 0.182 nan 4.420 nan 0.000 0.274 37 P C -1.049 176.154 177.300 -0.161 0.000 1.237 37 P CA -0.553 62.492 63.100 -0.092 0.000 0.793 37 P CB 0.462 32.116 31.700 -0.078 0.000 0.977 38 Q N 1.052 120.763 119.800 -0.147 0.000 2.286 38 Q HA 0.254 4.594 4.340 0.001 0.000 0.267 38 Q C 0.238 175.942 176.000 -0.492 0.000 1.028 38 Q CA 0.574 56.211 55.803 -0.276 0.000 0.901 38 Q CB 0.233 29.000 28.738 0.049 0.000 1.183 38 Q HN 0.446 nan 8.270 nan 0.000 0.392 39 E N 0.955 120.463 120.200 -1.153 0.000 2.392 39 E HA 0.222 4.573 4.350 0.001 0.000 0.281 39 E C -1.457 174.591 176.600 -0.920 0.000 1.088 39 E CA -1.055 54.865 56.400 -0.800 0.000 0.850 39 E CB 0.393 29.884 29.700 -0.348 0.000 1.267 39 E HN 0.299 nan 8.360 nan 0.000 0.438 40 L N 3.387 124.456 121.223 -0.257 0.000 2.418 40 L HA 0.211 4.551 4.340 0.001 0.000 0.274 40 L C -0.168 176.680 176.870 -0.037 0.000 1.135 40 L CA 0.270 55.122 54.840 0.021 0.000 0.870 40 L CB 0.306 42.421 42.059 0.093 0.000 1.154 40 L HN 0.921 nan 8.230 nan 0.000 0.462 41 L N 4.492 125.714 121.223 -0.001 0.000 2.362 41 L HA 0.188 4.528 4.340 0.001 0.000 0.204 41 L C 0.543 177.447 176.870 0.058 0.000 1.060 41 L CA 0.349 55.191 54.840 0.003 0.000 0.827 41 L CB 0.309 42.357 42.059 -0.018 0.000 1.027 41 L HN 0.633 nan 8.230 nan 0.000 0.474 42 c N -2.226 116.431 118.600 0.096 0.000 3.233 42 c HA 0.574 5.145 4.570 0.001 0.000 0.358 42 c C 0.096 174.290 174.090 0.173 0.000 1.461 42 c CA -0.952 55.447 56.329 0.116 0.000 1.180 42 c CB 0.860 43.402 42.510 0.054 0.000 1.604 42 c HN 0.391 nan 8.230 nan 0.000 0.437 43 G N -0.094 108.807 108.800 0.169 0.000 2.521 43 G HA2 0.921 4.882 3.960 0.001 0.000 0.323 43 G HA3 0.921 4.882 3.960 0.001 0.000 0.323 43 G C -0.811 174.180 174.900 0.151 0.000 1.211 43 G CA 0.374 45.599 45.100 0.208 0.000 0.979 43 G HN 1.741 nan 8.290 nan 0.000 0.490 44 A N -0.679 122.243 122.820 0.170 0.000 2.540 44 A HA 0.807 5.128 4.320 0.001 0.000 0.291 44 A C -0.505 177.183 177.584 0.174 0.000 1.083 44 A CA 0.052 52.175 52.037 0.143 0.000 0.650 44 A CB 0.996 20.076 19.000 0.133 0.000 1.292 44 A HN 2.033 nan 8.150 nan 0.000 0.435 45 S N -0.254 115.543 115.700 0.162 0.000 2.538 45 S HA 0.645 5.115 4.470 0.001 0.000 0.288 45 S C -0.957 173.755 174.600 0.188 0.000 1.108 45 S CA -0.556 57.766 58.200 0.202 0.000 0.971 45 S CB 1.370 64.665 63.200 0.158 0.000 1.041 45 S HN 1.771 nan 8.310 nan 0.000 0.483 46 L N 3.877 125.238 121.223 0.229 0.000 2.315 46 L HA 0.485 4.825 4.340 0.001 0.000 0.283 46 L C 0.495 177.470 176.870 0.175 0.000 1.089 46 L CA -0.216 54.741 54.840 0.196 0.000 0.833 46 L CB 0.168 42.346 42.059 0.198 0.000 1.170 46 L HN 0.839 nan 8.230 nan 0.000 0.442 47 I N 1.870 122.526 120.570 0.144 0.000 3.976 47 I HA 0.451 4.622 4.170 0.001 0.000 0.337 47 I C 0.319 176.491 176.117 0.093 0.000 1.359 47 I CA 0.235 61.589 61.300 0.090 0.000 1.098 47 I CB -0.273 37.759 38.000 0.054 0.000 1.027 47 I HN 0.625 nan 8.210 nan 0.000 0.394 48 S N 0.556 116.328 115.700 0.121 0.000 2.690 48 S HA 0.043 4.513 4.470 0.001 0.000 0.264 48 S C -0.213 174.444 174.600 0.095 0.000 1.040 48 S CA -0.051 58.210 58.200 0.103 0.000 0.869 48 S CB 0.344 63.640 63.200 0.161 0.000 1.132 48 S HN 0.323 nan 8.310 nan 0.000 0.474 49 D N 0.071 120.508 120.400 0.062 0.000 2.371 49 D HA 0.062 4.703 4.640 0.001 0.000 0.221 49 D C 1.161 177.473 176.300 0.020 0.000 0.986 49 D CA 0.532 54.553 54.000 0.035 0.000 0.899 49 D CB -0.144 40.664 40.800 0.014 0.000 0.902 49 D HN 0.530 nan 8.370 nan 0.000 0.530 50 R N -2.016 118.502 120.500 0.030 0.000 2.507 50 R HA 0.216 4.556 4.340 0.001 0.000 0.230 50 R C -0.504 175.656 176.300 -0.232 0.000 0.897 50 R CA -0.311 55.717 56.100 -0.121 0.000 1.006 50 R CB 0.690 30.875 30.300 -0.191 0.000 1.341 50 R HN -0.014 nan 8.270 nan 0.000 0.604 51 W N 0.517 121.833 121.300 0.027 0.000 2.529 51 W HA 0.516 5.176 4.660 0.001 0.000 0.321 51 W C -0.756 175.788 176.519 0.041 0.000 1.047 51 W CA -0.658 56.705 57.345 0.031 0.000 1.216 51 W CB 1.757 31.223 29.460 0.009 0.000 1.357 51 W HN -0.335 nan 8.180 nan 0.000 0.489 52 V N 5.000 125.101 119.914 0.311 0.000 2.555 52 V HA 0.431 4.552 4.120 0.001 0.000 0.302 52 V C -0.779 175.443 176.094 0.214 0.000 1.038 52 V CA -1.061 61.367 62.300 0.214 0.000 0.887 52 V CB 1.584 33.496 31.823 0.148 0.000 0.991 52 V HN 0.322 nan 8.190 nan 0.000 0.434 53 L N 4.282 125.597 121.223 0.154 0.000 2.325 53 L HA 0.898 5.238 4.340 0.001 0.000 0.278 53 L C -0.053 176.868 176.870 0.085 0.000 1.023 53 L CA 0.876 55.781 54.840 0.109 0.000 0.811 53 L CB 1.928 44.028 42.059 0.068 0.000 1.249 53 L HN 0.866 nan 8.230 nan 0.000 0.431 54 T N 2.490 117.076 114.554 0.053 0.000 2.665 54 T HA 0.757 5.108 4.350 0.001 0.000 0.303 54 T C -1.471 173.205 174.700 -0.039 0.000 1.334 54 T CA -0.034 62.075 62.100 0.016 0.000 1.011 54 T CB 0.983 69.863 68.868 0.020 0.000 1.573 54 T HN 0.870 nan 8.240 nan 0.000 0.492 55 A N 0.744 123.495 122.820 -0.115 0.000 2.354 55 A HA 0.701 5.021 4.320 0.001 0.000 0.269 55 A C 1.529 178.940 177.584 -0.288 0.000 1.109 55 A CA 0.342 52.251 52.037 -0.212 0.000 0.800 55 A CB 0.178 18.946 19.000 -0.387 0.000 1.045 55 A HN 1.246 nan 8.150 nan 0.000 0.489 56 A N 1.288 123.909 122.820 -0.332 0.000 1.972 56 A HA -0.161 4.160 4.320 0.001 0.000 0.219 56 A C 1.780 179.113 177.584 -0.418 0.000 1.169 56 A CA 1.768 53.497 52.037 -0.513 0.000 0.635 56 A CB -0.965 17.362 19.000 -1.121 0.000 0.810 56 A HN 1.089 nan 8.150 nan 0.000 0.446 57 H N -2.086 116.875 119.070 -0.181 0.000 2.546 57 H HA -0.047 4.510 4.556 0.001 0.000 0.277 57 H C 1.730 177.073 175.328 0.025 0.000 1.004 57 H CA 1.244 57.324 56.048 0.054 0.000 1.231 57 H CB -0.697 29.177 29.762 0.187 0.000 1.382 57 H HN 0.407 nan 8.280 nan 0.000 0.580 58 c N 1.173 119.554 118.600 -0.366 0.000 2.432 58 c HA 0.161 4.731 4.570 0.001 0.000 0.282 58 c C 1.440 175.495 174.090 -0.057 0.000 1.388 58 c CA 0.054 56.279 56.329 -0.174 0.000 1.777 58 c CB -0.867 41.533 42.510 -0.185 0.000 1.882 58 c HN 0.354 nan 8.230 nan 0.000 0.520 59 L N -0.515 120.672 121.223 -0.060 0.000 2.271 59 L HA 0.490 4.830 4.340 0.001 0.000 0.265 59 L C 0.687 177.552 176.870 -0.008 0.000 1.013 59 L CA -0.285 54.537 54.840 -0.030 0.000 0.820 59 L CB 1.191 43.229 42.059 -0.035 0.000 1.352 59 L HN 0.064 nan 8.230 nan 0.000 0.443 60 T N -3.292 111.248 114.554 -0.025 0.000 2.892 60 T HA 0.273 4.623 4.350 0.001 0.000 0.280 60 T C 0.919 175.603 174.700 -0.027 0.000 1.004 60 T CA -0.594 61.490 62.100 -0.027 0.000 0.950 60 T CB 1.246 70.097 68.868 -0.028 0.000 1.309 60 T HN 0.190 nan 8.240 nan 0.000 0.592 61 V N 0.977 120.871 119.914 -0.033 0.000 2.490 61 V HA -0.105 4.016 4.120 0.001 0.000 0.250 61 V C 1.714 177.794 176.094 -0.023 0.000 1.061 61 V CA 2.086 64.367 62.300 -0.031 0.000 1.064 61 V CB -0.686 31.111 31.823 -0.044 0.000 0.670 61 V HN 0.841 nan 8.190 nan 0.000 0.461 62 D N -0.611 119.775 120.400 -0.023 0.000 2.328 62 D HA -0.021 4.620 4.640 0.001 0.000 0.226 62 D C 0.995 177.285 176.300 -0.017 0.000 1.066 62 D CA 0.340 54.329 54.000 -0.019 0.000 0.861 62 D CB 0.149 40.937 40.800 -0.020 0.000 0.912 62 D HN 0.529 nan 8.370 nan 0.000 0.521 63 D N 0.226 120.616 120.400 -0.018 0.000 2.392 63 D HA 0.091 4.731 4.640 0.001 0.000 0.206 63 D C 0.806 177.097 176.300 -0.015 0.000 1.046 63 D CA 0.261 54.248 54.000 -0.022 0.000 0.865 63 D CB 1.344 42.126 40.800 -0.030 0.000 0.969 63 D HN 0.226 nan 8.370 nan 0.000 0.509 64 L N 0.675 121.897 121.223 -0.001 0.000 2.342 64 L HA 0.521 4.862 4.340 0.001 0.000 0.271 64 L C -0.292 176.604 176.870 0.043 0.000 1.008 64 L CA -0.773 54.081 54.840 0.022 0.000 0.818 64 L CB 2.220 44.291 42.059 0.019 0.000 1.296 64 L HN -0.323 nan 8.230 nan 0.000 0.427 65 L N 1.706 122.981 121.223 0.087 0.000 2.323 65 L HA 0.719 5.060 4.340 0.001 0.000 0.265 65 L C -0.896 176.029 176.870 0.092 0.000 1.012 65 L CA -1.054 53.836 54.840 0.084 0.000 0.820 65 L CB 2.655 44.783 42.059 0.114 0.000 1.334 65 L HN 0.276 nan 8.230 nan 0.000 0.427 66 V N 2.044 121.993 119.914 0.058 0.000 2.531 66 V HA 0.470 4.591 4.120 0.001 0.000 0.301 66 V C -0.718 175.398 176.094 0.037 0.000 1.034 66 V CA -0.479 61.858 62.300 0.063 0.000 0.865 66 V CB 2.014 33.872 31.823 0.058 0.000 0.995 66 V HN 0.661 nan 8.190 nan 0.000 0.424 67 R N 6.091 126.607 120.500 0.026 0.000 2.288 67 R HA 0.661 5.002 4.340 0.001 0.000 0.326 67 R C -1.232 175.095 176.300 0.046 0.000 0.959 67 R CA -0.480 55.613 56.100 -0.011 0.000 0.834 67 R CB 1.549 31.773 30.300 -0.127 0.000 1.157 67 R HN 0.522 nan 8.270 nan 0.000 0.470 68 I N 0.451 121.058 120.570 0.062 0.000 2.607 68 I HA 0.461 4.632 4.170 0.001 0.000 0.305 68 I C 1.249 177.422 176.117 0.094 0.000 0.995 68 I CA -0.228 61.133 61.300 0.101 0.000 1.148 68 I CB 1.927 39.985 38.000 0.097 0.000 1.323 68 I HN 0.811 nan 8.210 nan 0.000 0.461 69 G N 2.242 111.120 108.800 0.129 0.000 2.136 69 G HA2 -0.228 3.732 3.960 0.001 0.000 0.242 69 G HA3 -0.228 3.732 3.960 0.001 0.000 0.242 69 G C 0.211 175.172 174.900 0.102 0.000 0.989 69 G CA -0.305 44.870 45.100 0.125 0.000 0.682 69 G HN 0.546 nan 8.290 nan 0.000 0.522 70 K N -1.161 119.341 120.400 0.170 0.000 2.118 70 K HA 0.570 4.890 4.320 0.001 0.000 0.264 70 K C 0.794 177.644 176.600 0.415 0.000 1.000 70 K CA -0.494 55.911 56.287 0.198 0.000 0.929 70 K CB 1.127 33.673 32.500 0.077 0.000 1.021 70 K HN 0.271 nan 8.250 nan 0.000 0.463 71 H N -0.260 118.942 119.070 0.219 0.000 2.179 71 H HA 0.114 4.670 4.556 0.001 0.000 0.246 71 H C 0.151 175.727 175.328 0.413 0.000 0.904 71 H CA 0.404 56.613 56.048 0.267 0.000 1.113 71 H CB 0.313 30.124 29.762 0.083 0.000 1.396 71 H HN 0.484 nan 8.280 nan 0.000 0.484 72 S N 0.717 116.497 115.700 0.133 0.000 2.564 72 S HA 0.102 4.573 4.470 0.001 0.000 0.278 72 S C 1.458 175.984 174.600 -0.123 0.000 1.333 72 S CA -0.389 57.830 58.200 0.032 0.000 1.048 72 S CB 0.908 64.103 63.200 -0.009 0.000 0.900 72 S HN 0.538 nan 8.310 nan 0.000 0.505 73 R N 2.541 122.920 120.500 -0.202 0.000 2.075 73 R HA -0.035 4.305 4.340 0.001 0.000 0.226 73 R C 1.778 177.873 176.300 -0.343 0.000 1.114 73 R CA 1.765 57.504 56.100 -0.602 0.000 0.972 73 R CB -0.782 29.357 30.300 -0.268 0.000 0.869 73 R HN 0.744 nan 8.270 nan 0.000 0.437 74 T N 1.363 115.821 114.554 -0.159 0.000 2.755 74 T HA -0.035 4.315 4.350 0.001 0.000 0.251 74 T C 0.663 175.313 174.700 -0.083 0.000 1.044 74 T CA 0.777 62.822 62.100 -0.092 0.000 1.154 74 T CB -0.074 68.773 68.868 -0.034 0.000 0.866 74 T HN 0.388 nan 8.240 nan 0.000 0.416 75 R N 0.227 120.691 120.500 -0.060 0.000 2.707 75 R HA 0.248 4.588 4.340 0.001 0.000 0.270 75 R C 0.127 176.421 176.300 -0.010 0.000 1.083 75 R CA -0.552 55.533 56.100 -0.025 0.000 1.182 75 R CB 0.200 30.490 30.300 -0.016 0.000 1.084 75 R HN 0.250 nan 8.270 nan 0.000 0.528 76 Y N 0.360 120.588 120.300 -0.119 0.000 2.488 76 Y HA 0.301 4.852 4.550 0.001 0.000 0.385 76 Y C 0.953 176.791 175.900 -0.102 0.000 1.371 76 Y CA -0.760 57.261 58.100 -0.131 0.000 1.712 76 Y CB 0.713 39.106 38.460 -0.113 0.000 1.715 76 Y HN 0.707 nan 8.280 nan 0.000 0.607 77 R N -1.011 119.108 120.500 -0.635 0.000 4.494 77 R HA 0.143 4.483 4.340 0.001 0.000 0.124 77 R C 1.885 177.990 176.300 -0.326 0.000 1.588 77 R CA 0.015 55.798 56.100 -0.529 0.000 1.083 77 R CB -0.078 30.048 30.300 -0.290 0.000 1.313 77 R HN 0.407 nan 8.270 nan 0.000 0.426 78 K N 0.941 121.209 120.400 -0.220 0.000 2.020 78 K HA -0.150 4.171 4.320 0.001 0.000 0.212 78 K C 1.961 178.477 176.600 -0.139 0.000 1.050 78 K CA 2.155 58.354 56.287 -0.146 0.000 0.929 78 K CB -0.554 31.877 32.500 -0.115 0.000 0.714 78 K HN 0.274 nan 8.250 nan 0.000 0.443 79 V N -0.733 119.053 119.914 -0.212 0.000 2.446 79 V HA -0.023 4.098 4.120 0.001 0.000 0.244 79 V C 0.968 176.993 176.094 -0.116 0.000 1.039 79 V CA 0.412 62.587 62.300 -0.208 0.000 1.045 79 V CB -0.596 30.926 31.823 -0.501 0.000 0.681 79 V HN 0.302 nan 8.190 nan 0.000 0.459 80 E N 1.748 121.857 120.200 -0.152 0.000 2.384 80 E HA 0.165 4.516 4.350 0.001 0.000 0.266 80 E C -0.665 175.923 176.600 -0.020 0.000 1.012 80 E CA -0.347 56.004 56.400 -0.082 0.000 0.901 80 E CB 0.425 30.056 29.700 -0.116 0.000 0.967 80 E HN 0.346 nan 8.360 nan 0.000 0.435 81 K N 5.243 125.656 120.400 0.021 0.000 2.483 81 K HA 0.382 4.702 4.320 0.001 0.000 0.256 81 K C -0.547 176.076 176.600 0.039 0.000 0.961 81 K CA -0.561 55.749 56.287 0.038 0.000 0.873 81 K CB 1.143 33.666 32.500 0.040 0.000 1.107 81 K HN 0.555 nan 8.250 nan 0.000 0.432 82 I N 0.960 121.557 120.570 0.044 0.000 2.440 82 I HA 0.268 4.439 4.170 0.001 0.000 0.294 82 I C 0.616 176.741 176.117 0.014 0.000 0.995 82 I CA -0.253 61.057 61.300 0.018 0.000 1.306 82 I CB 1.663 39.662 38.000 -0.001 0.000 1.407 82 I HN 0.439 nan 8.210 nan 0.000 0.501 83 S N 5.927 121.633 115.700 0.010 0.000 2.651 83 S HA 0.718 5.188 4.470 0.001 0.000 0.279 83 S C -0.904 173.698 174.600 0.003 0.000 1.148 83 S CA -0.831 57.373 58.200 0.005 0.000 0.837 83 S CB 1.593 64.797 63.200 0.006 0.000 1.138 83 S HN 0.470 nan 8.310 nan 0.000 0.478 84 M N 2.529 122.124 119.600 -0.008 0.000 2.664 84 M HA 0.515 4.995 4.480 0.001 0.000 0.314 84 M C -1.252 175.033 176.300 -0.026 0.000 1.200 84 M CA -0.734 54.559 55.300 -0.011 0.000 0.916 84 M CB 1.490 34.081 32.600 -0.015 0.000 1.717 84 M HN 0.484 nan 8.290 nan 0.000 0.470 85 L N 0.695 121.901 121.223 -0.027 0.000 2.307 85 L HA 0.273 4.613 4.340 0.001 0.000 0.282 85 L C 0.638 177.472 176.870 -0.060 0.000 1.051 85 L CA -0.261 54.551 54.840 -0.046 0.000 0.804 85 L CB 1.155 43.196 42.059 -0.030 0.000 1.197 85 L HN 0.760 nan 8.230 nan 0.000 0.431 86 D N 1.325 121.672 120.400 -0.088 0.000 2.146 86 D HA -0.001 4.640 4.640 0.001 0.000 0.209 86 D C 0.582 176.832 176.300 -0.084 0.000 0.973 86 D CA 1.251 55.200 54.000 -0.085 0.000 0.860 86 D CB 0.606 41.340 40.800 -0.110 0.000 1.015 86 D HN 0.187 nan 8.370 nan 0.000 0.465 87 K N -0.113 120.228 120.400 -0.098 0.000 2.395 87 K HA 0.550 4.871 4.320 0.001 0.000 0.245 87 K C -1.212 175.328 176.600 -0.100 0.000 1.017 87 K CA -0.836 55.376 56.287 -0.124 0.000 0.852 87 K CB 1.882 34.330 32.500 -0.087 0.000 1.311 87 K HN 0.116 nan 8.250 nan 0.000 0.452 88 I N 1.953 122.388 120.570 -0.225 0.000 2.569 88 I HA 0.294 4.465 4.170 0.001 0.000 0.290 88 I C -1.476 174.496 176.117 -0.242 0.000 1.088 88 I CA -0.815 60.428 61.300 -0.094 0.000 1.047 88 I CB 1.750 39.713 38.000 -0.063 0.000 1.237 88 I HN 0.461 nan 8.210 nan 0.000 0.421 89 Y N 6.391 126.760 120.300 0.115 0.000 2.332 89 Y HA 0.525 5.076 4.550 0.000 0.000 0.326 89 Y C -0.186 175.755 175.900 0.068 0.000 0.978 89 Y CA -0.520 57.641 58.100 0.101 0.000 1.205 89 Y CB 1.601 40.143 38.460 0.136 0.000 1.131 89 Y HN 0.285 nan 8.280 nan 0.000 0.462 90 I N 3.490 124.166 120.570 0.176 0.000 2.359 90 I HA 0.165 4.336 4.170 0.001 0.000 0.294 90 I C 0.277 176.497 176.117 0.171 0.000 0.987 90 I CA -0.894 60.481 61.300 0.124 0.000 1.225 90 I CB 0.950 39.003 38.000 0.087 0.000 1.366 90 I HN 0.614 nan 8.210 nan 0.000 0.466 91 H N 8.892 128.015 119.070 0.089 0.000 3.070 91 H HA 0.028 4.585 4.556 0.001 0.000 0.313 91 H C -1.559 173.869 175.328 0.168 0.000 0.997 91 H CA -0.874 55.242 56.048 0.113 0.000 1.438 91 H CB 1.294 31.112 29.762 0.093 0.000 1.455 91 H HN 0.389 nan 8.280 nan 0.000 0.575 92 P HA -0.135 nan 4.420 nan 0.000 0.221 92 P C 0.664 178.080 177.300 0.193 0.000 1.145 92 P CA 1.201 64.342 63.100 0.067 0.000 0.795 92 P CB 0.253 31.920 31.700 -0.054 0.000 0.775 93 R N -1.710 119.026 120.500 0.393 0.000 2.466 93 R HA 0.128 4.468 4.340 0.001 0.000 0.279 93 R C 0.312 176.790 176.300 0.296 0.000 0.976 93 R CA -0.651 55.638 56.100 0.316 0.000 1.081 93 R CB -0.596 29.880 30.300 0.293 0.000 1.215 93 R HN 0.130 nan 8.270 nan 0.000 0.546 94 Y N 1.524 121.965 120.300 0.236 0.000 2.632 94 Y HA 0.024 4.575 4.550 0.001 0.000 0.329 94 Y C -0.310 175.654 175.900 0.108 0.000 1.174 94 Y CA -0.571 57.629 58.100 0.166 0.000 1.469 94 Y CB 0.231 38.827 38.460 0.227 0.000 1.242 94 Y HN -0.054 nan 8.280 nan 0.000 0.540 95 N N 8.451 127.022 118.700 -0.214 0.000 2.706 95 N HA 0.065 4.805 4.740 0.001 0.000 0.240 95 N C -0.216 174.999 175.510 -0.492 0.000 1.039 95 N CA -0.610 52.186 53.050 -0.423 0.000 0.888 95 N CB 0.138 38.489 38.487 -0.226 0.000 1.128 95 N HN 0.905 nan 8.380 nan 0.000 0.512 96 W N 3.670 124.590 121.300 -0.632 0.000 3.468 96 W HA 0.171 4.832 4.660 0.001 0.000 0.352 96 W C 0.857 177.275 176.519 -0.168 0.000 1.212 96 W CA -0.463 56.654 57.345 -0.381 0.000 1.770 96 W CB -0.786 28.454 29.460 -0.367 0.000 1.005 96 W HN 0.616 nan 8.180 nan 0.000 0.766 97 E N 3.051 123.098 120.200 -0.256 0.000 2.639 97 E HA -0.406 3.945 4.350 0.001 0.000 0.252 97 E C 1.145 177.694 176.600 -0.086 0.000 1.088 97 E CA 3.282 59.594 56.400 -0.147 0.000 1.348 97 E CB -0.339 29.270 29.700 -0.151 0.000 1.203 97 E HN 0.473 nan 8.360 nan 0.000 0.460 98 N N -1.689 116.964 118.700 -0.079 0.000 1.938 98 N HA 0.037 4.777 4.740 0.001 0.000 0.225 98 N C 0.170 175.684 175.510 0.007 0.000 1.400 98 N CA 0.408 53.439 53.050 -0.031 0.000 0.772 98 N CB 0.077 38.545 38.487 -0.032 0.000 1.124 98 N HN 0.267 nan 8.380 nan 0.000 0.513 99 L N 0.961 122.195 121.223 0.020 0.000 3.598 99 L HA -0.212 4.129 4.340 0.001 0.000 0.422 99 L C -0.879 176.073 176.870 0.137 0.000 1.262 99 L CA 0.604 55.522 54.840 0.129 0.000 0.889 99 L CB -1.363 40.787 42.059 0.151 0.000 1.857 99 L HN 0.333 nan 8.230 nan 0.000 0.858 100 D N 0.224 120.667 120.400 0.072 0.000 2.304 100 D HA 0.399 5.040 4.640 0.001 0.000 0.247 100 D C 0.959 177.319 176.300 0.101 0.000 1.089 100 D CA 0.098 54.128 54.000 0.050 0.000 0.910 100 D CB 0.621 41.419 40.800 -0.003 0.000 1.199 100 D HN 0.194 nan 8.370 nan 0.000 0.426 101 R N 1.294 121.803 120.500 0.015 0.000 3.422 101 R HA -0.198 4.142 4.340 0.001 0.000 0.267 101 R C -0.852 175.493 176.300 0.075 0.000 1.074 101 R CA 0.593 56.642 56.100 -0.086 0.000 0.718 101 R CB -1.458 28.697 30.300 -0.243 0.000 1.157 101 R HN 0.403 nan 8.270 nan 0.000 0.440 102 D N 0.893 121.364 120.400 0.119 0.000 2.600 102 D HA 0.238 4.879 4.640 0.001 0.000 0.226 102 D C -0.305 175.981 176.300 -0.023 0.000 1.119 102 D CA 0.237 54.297 54.000 0.100 0.000 1.051 102 D CB 0.107 41.033 40.800 0.209 0.000 1.106 102 D HN 0.376 nan 8.370 nan 0.000 0.491 103 I N 0.879 121.410 120.570 -0.064 0.000 2.656 103 I HA 0.647 4.818 4.170 0.001 0.000 0.292 103 I C -1.662 174.449 176.117 -0.010 0.000 1.144 103 I CA -0.628 60.653 61.300 -0.031 0.000 1.038 103 I CB 1.659 39.658 38.000 -0.003 0.000 1.244 103 I HN 0.214 nan 8.210 nan 0.000 0.420 104 A N 7.366 130.186 122.820 0.001 0.000 2.549 104 A HA 0.804 5.124 4.320 0.001 0.000 0.297 104 A C -2.064 175.585 177.584 0.109 0.000 1.061 104 A CA -0.510 51.559 52.037 0.053 0.000 0.690 104 A CB 1.766 20.764 19.000 -0.004 0.000 1.287 104 A HN 0.628 nan 8.150 nan 0.000 0.402 105 L N 1.750 123.098 121.223 0.209 0.000 2.341 105 L HA 0.527 4.868 4.340 0.001 0.000 0.278 105 L C -1.306 175.826 176.870 0.437 0.000 1.005 105 L CA -0.890 54.141 54.840 0.319 0.000 0.818 105 L CB 1.752 43.982 42.059 0.285 0.000 1.259 105 L HN 0.507 nan 8.230 nan 0.000 0.418 106 L N 3.691 125.127 121.223 0.355 0.000 2.287 106 L HA 0.403 4.744 4.340 0.001 0.000 0.287 106 L C -0.093 176.817 176.870 0.067 0.000 1.022 106 L CA -0.614 54.348 54.840 0.203 0.000 0.814 106 L CB 1.167 43.294 42.059 0.112 0.000 1.217 106 L HN 0.370 nan 8.230 nan 0.000 0.420 107 K N 3.963 124.268 120.400 -0.157 0.000 2.248 107 K HA 0.529 4.850 4.320 0.001 0.000 0.281 107 K C -0.765 175.630 176.600 -0.341 0.000 1.054 107 K CA -0.142 55.757 56.287 -0.647 0.000 0.903 107 K CB 0.467 32.533 32.500 -0.723 0.000 1.077 107 K HN 0.520 nan 8.250 nan 0.000 0.474 108 L N 5.042 126.073 121.223 -0.321 0.000 2.417 108 L HA 0.169 4.509 4.340 0.001 0.000 0.268 108 L C 1.629 178.405 176.870 -0.156 0.000 1.158 108 L CA -0.345 54.393 54.840 -0.171 0.000 0.819 108 L CB 0.729 42.719 42.059 -0.115 0.000 1.112 108 L HN 0.819 nan 8.230 nan 0.000 0.458 109 K N 1.647 121.989 120.400 -0.096 0.000 2.077 109 K HA -0.174 4.147 4.320 0.001 0.000 0.213 109 K C 0.149 176.704 176.600 -0.075 0.000 1.051 109 K CA 1.722 57.965 56.287 -0.074 0.000 0.929 109 K CB 0.113 32.584 32.500 -0.047 0.000 0.715 109 K HN 0.606 nan 8.250 nan 0.000 0.451 110 R N -0.385 120.074 120.500 -0.068 0.000 2.680 110 R HA 0.305 4.645 4.340 0.001 0.000 0.269 110 R C -2.993 173.275 176.300 -0.053 0.000 1.026 110 R CA -1.910 54.157 56.100 -0.056 0.000 0.889 110 R CB 0.825 31.105 30.300 -0.033 0.000 1.241 110 R HN -0.149 nan 8.270 nan 0.000 0.463 111 P HA -0.027 nan 4.420 nan 0.000 0.262 111 P C -0.236 177.057 177.300 -0.012 0.000 1.182 111 P CA -0.061 63.022 63.100 -0.029 0.000 0.761 111 P CB 0.666 32.358 31.700 -0.014 0.000 0.795 112 I N 1.909 122.477 120.570 -0.004 0.000 3.079 112 I HA 0.076 4.247 4.170 0.001 0.000 0.295 112 I C 0.754 176.880 176.117 0.014 0.000 1.094 112 I CA -0.307 60.999 61.300 0.011 0.000 1.295 112 I CB 0.479 38.494 38.000 0.024 0.000 1.443 112 I HN 0.384 nan 8.210 nan 0.000 0.607 113 E N 5.404 125.617 120.200 0.022 0.000 2.092 113 E HA 0.256 4.606 4.350 0.001 0.000 0.271 113 E C -1.158 175.462 176.600 0.033 0.000 0.919 113 E CA -0.862 55.552 56.400 0.023 0.000 0.760 113 E CB 0.690 30.404 29.700 0.024 0.000 1.106 113 E HN 0.385 nan 8.360 nan 0.000 0.408 114 L N 3.023 124.261 121.223 0.024 0.000 2.483 114 L HA 0.107 4.447 4.340 0.001 0.000 0.277 114 L C 0.760 177.664 176.870 0.057 0.000 1.248 114 L CA 0.682 55.542 54.840 0.034 0.000 0.825 114 L CB 0.540 42.595 42.059 -0.005 0.000 1.096 114 L HN 0.813 nan 8.230 nan 0.000 0.512 115 S N -0.736 115.009 115.700 0.075 0.000 2.755 115 S HA 0.339 4.809 4.470 0.001 0.000 0.286 115 S C 0.214 174.802 174.600 -0.020 0.000 1.207 115 S CA -0.528 57.701 58.200 0.048 0.000 0.892 115 S CB 0.387 63.642 63.200 0.091 0.000 1.240 115 S HN 0.428 nan 8.310 nan 0.000 0.525 116 D N -0.034 120.261 120.400 -0.176 0.000 2.264 116 D HA 0.107 4.748 4.640 0.001 0.000 0.208 116 D C 0.679 176.598 176.300 -0.635 0.000 0.966 116 D CA 1.409 55.134 54.000 -0.458 0.000 0.864 116 D CB -0.269 40.079 40.800 -0.752 0.000 0.933 116 D HN 0.561 nan 8.370 nan 0.000 0.499 117 Y N -0.699 119.594 120.300 -0.011 0.000 2.444 117 Y HA 0.370 4.921 4.550 0.001 0.000 0.249 117 Y C 0.609 176.510 175.900 0.001 0.000 1.134 117 Y CA -0.178 57.906 58.100 -0.026 0.000 1.261 117 Y CB 0.910 39.356 38.460 -0.024 0.000 1.143 117 Y HN -0.187 nan 8.280 nan 0.000 0.523 118 I N 0.552 121.199 120.570 0.129 0.000 2.521 118 I HA 0.251 4.422 4.170 0.001 0.000 0.277 118 I C -1.280 174.927 176.117 0.150 0.000 1.054 118 I CA -0.386 60.992 61.300 0.130 0.000 1.117 118 I CB 1.125 39.193 38.000 0.114 0.000 1.217 118 I HN 0.050 nan 8.210 nan 0.000 0.469 119 H N 7.033 126.157 119.070 0.091 0.000 2.865 119 H HA 0.470 5.027 4.556 0.001 0.000 0.362 119 H C -2.802 172.699 175.328 0.288 0.000 1.114 119 H CA -1.366 54.770 56.048 0.147 0.000 1.208 119 H CB 3.092 32.925 29.762 0.119 0.000 1.727 119 H HN 0.199 nan 8.280 nan 0.000 0.534 120 P HA 0.048 nan 4.420 nan 0.000 0.275 120 P C -0.509 176.956 177.300 0.275 0.000 1.228 120 P CA -0.232 62.987 63.100 0.198 0.000 0.786 120 P CB 1.840 33.559 31.700 0.033 0.000 0.927 121 V N 3.209 123.174 119.914 0.084 0.000 2.863 121 V HA 0.224 4.344 4.120 0.001 0.000 0.307 121 V C -0.042 175.939 176.094 -0.188 0.000 1.061 121 V CA -0.350 61.761 62.300 -0.316 0.000 1.024 121 V CB 1.167 32.510 31.823 -0.800 0.000 1.049 121 V HN 0.696 nan 8.190 nan 0.000 0.471 122 C N 5.146 124.309 119.300 -0.229 0.000 2.459 122 C HA 0.501 4.962 4.460 0.001 0.000 0.374 122 C C 0.173 175.077 174.990 -0.143 0.000 1.241 122 C CA -0.893 58.045 59.018 -0.133 0.000 2.352 122 C CB 0.208 27.886 27.740 -0.104 0.000 2.490 122 C HN 0.727 nan 8.230 nan 0.000 0.583 123 L N 4.335 125.499 121.223 -0.098 0.000 2.307 123 L HA 0.389 4.730 4.340 0.001 0.000 0.282 123 L C -1.378 175.447 176.870 -0.076 0.000 1.051 123 L CA -1.094 53.692 54.840 -0.089 0.000 0.804 123 L CB 1.080 43.092 42.059 -0.078 0.000 1.197 123 L HN 0.606 nan 8.230 nan 0.000 0.431 124 P HA 0.086 nan 4.420 nan 0.000 0.271 124 P C -1.544 175.727 177.300 -0.048 0.000 1.238 124 P CA -0.192 62.874 63.100 -0.057 0.000 0.794 124 P CB 0.686 32.354 31.700 -0.053 0.000 0.959 125 D N -0.994 119.383 120.400 -0.038 0.000 2.581 125 D HA 0.126 4.766 4.640 0.001 0.000 0.232 125 D C 0.695 176.980 176.300 -0.025 0.000 1.143 125 D CA -0.784 53.197 54.000 -0.031 0.000 0.881 125 D CB 1.622 42.406 40.800 -0.027 0.000 1.500 125 D HN 0.052 nan 8.370 nan 0.000 0.458 126 K N -0.067 120.320 120.400 -0.022 0.000 2.090 126 K HA -0.248 4.072 4.320 0.001 0.000 0.218 126 K C 1.721 178.315 176.600 -0.010 0.000 1.055 126 K CA 1.899 58.176 56.287 -0.017 0.000 0.941 126 K CB -0.219 32.273 32.500 -0.013 0.000 0.722 126 K HN 0.479 nan 8.250 nan 0.000 0.458 127 Q N -0.024 119.774 119.800 -0.004 0.000 2.050 127 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 127 Q C 0.423 176.430 176.000 0.012 0.000 0.980 127 Q CA 0.883 56.690 55.803 0.007 0.000 0.840 127 Q CB -0.565 28.178 28.738 0.007 0.000 0.898 127 Q HN 0.284 nan 8.270 nan 0.000 0.424 128 T N 2.429 116.984 114.554 0.001 0.000 2.817 128 T HA 0.133 4.484 4.350 0.001 0.000 0.295 128 T C 0.855 175.553 174.700 -0.004 0.000 0.958 128 T CA 0.102 62.203 62.100 0.002 0.000 1.157 128 T CB 0.567 69.427 68.868 -0.014 0.000 0.898 128 T HN 0.185 nan 8.240 nan 0.000 0.536 129 L N 2.688 124.012 121.223 0.169 0.000 2.143 129 L HA -0.134 4.207 4.340 0.001 0.000 0.481 129 L C 0.542 177.521 176.870 0.181 0.000 0.721 129 L CA 1.043 56.023 54.840 0.232 0.000 3.051 129 L CB -1.202 40.912 42.059 0.092 0.000 0.790 129 L HN 0.642 nan 8.230 nan 0.000 0.723 130 L N 2.340 123.469 121.223 -0.157 0.000 2.395 130 L HA 0.225 4.566 4.340 0.001 0.000 0.268 130 L C -0.137 176.392 176.870 -0.568 0.000 1.223 130 L CA 0.116 54.808 54.840 -0.247 0.000 1.093 130 L CB -0.202 41.741 42.059 -0.193 0.000 1.349 130 L HN 0.174 nan 8.230 nan 0.000 0.427 131 H N 1.569 120.559 119.070 -0.133 0.000 2.771 131 H HA 0.381 4.937 4.556 0.001 0.000 0.361 131 H C -0.156 174.939 175.328 -0.389 0.000 1.108 131 H CA -0.891 54.918 56.048 -0.398 0.000 1.201 131 H CB 1.947 31.197 29.762 -0.854 0.000 1.681 131 H HN 0.478 nan 8.280 nan 0.000 0.534 132 A N 1.165 123.900 122.820 -0.141 0.000 2.565 132 A HA 0.379 4.700 4.320 0.001 0.000 0.237 132 A C 1.435 178.945 177.584 -0.124 0.000 1.053 132 A CA 1.274 53.257 52.037 -0.091 0.000 0.755 132 A CB -0.467 18.496 19.000 -0.062 0.000 0.980 132 A HN 1.121 nan 8.150 nan 0.000 0.506 133 G N 1.171 109.964 108.800 -0.012 0.000 2.345 133 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 133 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 133 G C 0.086 175.137 174.900 0.253 0.000 1.058 133 G CA 0.067 45.206 45.100 0.065 0.000 0.632 133 G HN 0.723 nan 8.290 nan 0.000 0.508 134 F N 3.175 123.156 119.950 0.053 0.000 2.495 134 F HA 0.480 5.007 4.527 0.001 0.000 0.365 134 F C 1.225 177.043 175.800 0.031 0.000 1.090 134 F CA -0.683 57.345 58.000 0.047 0.000 1.235 134 F CB 0.718 39.760 39.000 0.070 0.000 1.119 134 F HN 0.057 nan 8.300 nan 0.000 0.562 135 K N 1.887 122.400 120.400 0.189 0.000 2.144 135 K HA 0.630 4.951 4.320 0.001 0.000 0.270 135 K C 0.456 177.100 176.600 0.073 0.000 1.005 135 K CA -0.524 55.825 56.287 0.103 0.000 0.932 135 K CB 1.425 33.964 32.500 0.064 0.000 1.021 135 K HN 0.797 nan 8.250 nan 0.000 0.462 136 G N 0.947 109.784 108.800 0.062 0.000 3.013 136 G HA2 0.541 4.502 3.960 0.001 0.000 0.278 136 G HA3 0.541 4.502 3.960 0.001 0.000 0.278 136 G C -1.371 173.556 174.900 0.046 0.000 1.353 136 G CA -0.678 44.450 45.100 0.047 0.000 1.043 136 G HN 0.527 nan 8.290 nan 0.000 0.523 137 R N -0.492 120.038 120.500 0.050 0.000 2.561 137 R HA 0.610 4.951 4.340 0.001 0.000 0.297 137 R C -1.601 174.737 176.300 0.064 0.000 0.969 137 R CA -0.426 55.709 56.100 0.058 0.000 0.879 137 R CB 2.080 32.426 30.300 0.076 0.000 1.178 137 R HN 0.341 nan 8.270 nan 0.000 0.445 138 V N 3.036 122.978 119.914 0.046 0.000 2.581 138 V HA 0.589 4.710 4.120 0.001 0.000 0.303 138 V C -0.235 175.866 176.094 0.013 0.000 1.041 138 V CA -0.612 61.711 62.300 0.039 0.000 0.907 138 V CB 1.911 33.754 31.823 0.033 0.000 0.994 138 V HN 1.001 nan 8.190 nan 0.000 0.442 139 T N 0.225 114.775 114.554 -0.006 0.000 2.916 139 T HA 0.935 5.285 4.350 0.001 0.000 0.305 139 T C -0.281 174.328 174.700 -0.152 0.000 1.119 139 T CA -0.304 61.739 62.100 -0.094 0.000 1.008 139 T CB 2.063 70.864 68.868 -0.112 0.000 1.129 139 T HN 1.464 nan 8.240 nan 0.000 0.480 140 G N -0.059 108.571 108.800 -0.284 0.000 2.338 140 G HA2 0.415 4.376 3.960 0.001 0.000 0.295 140 G HA3 0.415 4.376 3.960 0.001 0.000 0.295 140 G C -1.262 173.455 174.900 -0.305 0.000 1.461 140 G CA -0.868 44.065 45.100 -0.279 0.000 0.817 140 G HN 0.675 nan 8.290 nan 0.000 0.556 141 W N 1.251 122.571 121.300 0.034 0.000 3.067 141 W HA 0.383 5.043 4.660 0.001 0.000 0.417 141 W C 1.089 177.629 176.519 0.034 0.000 1.029 141 W CA -0.214 57.145 57.345 0.023 0.000 1.992 141 W CB 0.783 30.257 29.460 0.024 0.000 1.122 141 W HN 0.806 nan 8.180 nan 0.000 0.681 142 G N 1.444 110.366 108.800 0.203 0.000 2.683 142 G HA2 -0.012 3.948 3.960 0.001 0.000 0.260 142 G HA3 -0.012 3.948 3.960 0.001 0.000 0.260 142 G C 0.241 175.210 174.900 0.115 0.000 1.238 142 G CA -0.388 44.800 45.100 0.148 0.000 0.934 142 G HN -0.078 nan 8.290 nan 0.000 0.534 143 N N -0.810 117.947 118.700 0.094 0.000 2.453 143 N HA 0.095 4.836 4.740 0.001 0.000 0.253 143 N C 1.518 177.067 175.510 0.064 0.000 1.252 143 N CA -0.124 52.973 53.050 0.078 0.000 0.917 143 N CB 0.997 39.527 38.487 0.071 0.000 1.117 143 N HN 0.475 nan 8.380 nan 0.000 0.442 144 R N 0.452 120.987 120.500 0.058 0.000 2.210 144 R HA 0.075 4.415 4.340 0.001 0.000 0.203 144 R C 0.326 176.654 176.300 0.046 0.000 1.010 144 R CA 0.680 56.808 56.100 0.047 0.000 1.008 144 R CB 0.268 30.594 30.300 0.044 0.000 0.923 144 R HN 0.620 nan 8.270 nan 0.000 0.469 145 R N 0.012 120.544 120.500 0.052 0.000 2.817 145 R HA 0.314 4.655 4.340 0.001 0.000 0.268 145 R C -1.133 175.202 176.300 0.059 0.000 1.027 145 R CA -0.843 55.289 56.100 0.054 0.000 0.928 145 R CB 1.077 31.411 30.300 0.058 0.000 1.228 145 R HN -0.174 nan 8.270 nan 0.000 0.469 146 E N 0.939 121.173 120.200 0.056 0.000 2.413 146 E HA 0.032 4.383 4.350 0.001 0.000 0.263 146 E C -0.575 176.070 176.600 0.075 0.000 1.015 146 E CA 0.392 56.823 56.400 0.051 0.000 0.916 146 E CB 1.019 30.742 29.700 0.038 0.000 0.947 146 E HN 0.332 nan 8.360 nan 0.000 0.440 147 T N 2.628 117.222 114.554 0.067 0.000 2.780 147 T HA 0.155 4.506 4.350 0.001 0.000 0.294 147 T C -0.390 174.398 174.700 0.146 0.000 0.949 147 T CA -0.067 62.096 62.100 0.105 0.000 1.074 147 T CB 0.209 69.129 68.868 0.086 0.000 0.910 147 T HN 0.585 nan 8.240 nan 0.000 0.501 148 W N 3.091 124.399 121.300 0.013 0.000 1.737 148 W HA 0.221 4.882 4.660 0.001 0.000 0.262 148 W C 0.451 176.977 176.519 0.011 0.000 0.852 148 W CA -0.484 56.868 57.345 0.011 0.000 1.462 148 W CB 0.754 30.220 29.460 0.010 0.000 1.005 148 W HN 0.530 nan 8.180 nan 0.000 0.472 149 T N 0.000 114.600 114.554 0.076 0.000 3.816 149 T HA 0.000 4.351 4.350 0.001 0.000 0.228 149 T CA 0.000 62.137 62.100 0.062 0.000 1.349 149 T CB 0.000 68.894 68.868 0.043 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658