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 3n1o_1_B DATA FIRST_RESID 44 DATA SEQUENCE LVPLAYKQFS PNVPEKTLGA SGRYEGKIAR SSERFKELTP NYNPDIIFKD DATA SEQUENCE EENTGADRLM TQRCKDRLNS LAISVMNQWP GVKLRVTEGW DEDGHHSEES DATA SEQUENCE LHYEGRAVDI TTSDRDRNKY GLLARLAVEA GFDWVYYESK AHVHCSVKS 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 44 L HA 0.000 nan 4.340 nan 0.000 0.249 44 L C 0.000 176.870 176.870 -0.000 0.000 1.165 44 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 44 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 45 V N 3.556 123.474 119.914 0.007 0.000 2.350 45 V HA 0.370 4.490 4.120 0.000 0.000 0.276 45 V C -1.884 174.226 176.094 0.028 0.000 1.028 45 V CA -1.553 60.758 62.300 0.019 0.000 0.860 45 V CB 1.358 33.190 31.823 0.016 0.000 0.990 45 V HN 0.485 nan 8.190 nan 0.000 0.453 46 P HA 0.076 nan 4.420 nan 0.000 0.266 46 P C -0.141 177.197 177.300 0.064 0.000 1.195 46 P CA -0.003 63.131 63.100 0.057 0.000 0.768 46 P CB 0.784 32.536 31.700 0.087 0.000 0.838 47 L N 1.331 122.586 121.223 0.054 0.000 2.483 47 L HA 0.205 4.545 4.340 0.000 0.000 0.275 47 L C 1.268 178.266 176.870 0.213 0.000 1.220 47 L CA -0.358 54.537 54.840 0.091 0.000 0.833 47 L CB -0.118 41.983 42.059 0.069 0.000 1.102 47 L HN 0.439 nan 8.230 nan 0.000 0.490 48 A N 2.242 125.178 122.820 0.193 0.000 2.304 48 A HA 0.214 4.535 4.320 0.000 0.000 0.271 48 A C -0.626 177.135 177.584 0.295 0.000 1.091 48 A CA -0.348 51.820 52.037 0.218 0.000 0.812 48 A CB 0.182 19.237 19.000 0.092 0.000 1.056 48 A HN 0.555 nan 8.150 nan 0.000 0.489 49 Y N 1.365 121.604 120.300 -0.102 0.000 2.717 49 Y HA 0.116 4.667 4.550 0.000 0.000 0.330 49 Y C 1.077 176.817 175.900 -0.267 0.000 1.217 49 Y CA 0.988 58.701 58.100 -0.644 0.000 1.506 49 Y CB 0.255 38.343 38.460 -0.619 0.000 1.268 49 Y HN 0.847 nan 8.280 nan 0.000 0.561 50 K N 1.826 121.796 120.400 -0.718 0.000 3.547 50 K HA -0.323 3.998 4.320 0.000 0.000 0.309 50 K C 0.163 176.807 176.600 0.073 0.000 1.324 50 K CA 1.337 57.369 56.287 -0.426 0.000 0.988 50 K CB -1.216 30.945 32.500 -0.565 0.000 1.261 50 K HN 0.951 nan 8.250 nan 0.000 0.444 51 Q N 0.190 120.020 119.800 0.051 0.000 2.394 51 Q HA 0.397 4.737 4.340 0.000 0.000 0.248 51 Q C -0.277 175.829 176.000 0.177 0.000 0.992 51 Q CA -0.252 55.557 55.803 0.009 0.000 0.888 51 Q CB 0.477 29.205 28.738 -0.016 0.000 1.257 51 Q HN 0.161 nan 8.270 nan 0.000 0.462 52 F N -0.876 119.089 119.950 0.024 0.000 2.613 52 F HA 0.699 5.226 4.527 0.000 0.000 0.310 52 F C -1.030 174.637 175.800 -0.221 0.000 1.085 52 F CA -1.041 56.836 58.000 -0.205 0.000 0.945 52 F CB 1.908 40.589 39.000 -0.532 0.000 1.298 52 F HN 0.368 nan 8.300 nan 0.000 0.455 53 S N 2.873 118.492 115.700 -0.136 0.000 2.575 53 S HA 0.657 5.127 4.470 0.000 0.000 0.278 53 S C -2.982 171.622 174.600 0.006 0.000 1.139 53 S CA -1.450 56.729 58.200 -0.035 0.000 0.954 53 S CB 1.890 65.072 63.200 -0.031 0.000 1.054 53 S HN 0.575 nan 8.310 nan 0.000 0.483 54 P HA 0.182 nan 4.420 nan 0.000 0.273 54 P C -0.576 176.911 177.300 0.312 0.000 1.250 54 P CA -0.409 62.812 63.100 0.201 0.000 0.793 54 P CB 0.303 32.131 31.700 0.213 0.000 1.011 55 N N 0.345 119.159 118.700 0.191 0.000 3.193 55 N HA 0.182 4.922 4.740 0.000 0.000 0.312 55 N C -0.426 175.309 175.510 0.376 0.000 1.261 55 N CA -0.150 53.017 53.050 0.194 0.000 1.208 55 N CB -1.107 37.371 38.487 -0.014 0.000 1.471 55 N HN 0.194 nan 8.380 nan 0.000 0.548 56 V N -2.095 118.154 119.914 0.559 0.000 3.181 56 V HA 0.769 4.889 4.120 0.000 0.000 0.308 56 V C -2.727 173.539 176.094 0.287 0.000 1.214 56 V CA -2.628 59.889 62.300 0.361 0.000 1.053 56 V CB 1.669 33.608 31.823 0.194 0.000 1.069 56 V HN -0.050 nan 8.190 nan 0.000 0.441 57 P HA 0.159 nan 4.420 nan 0.000 0.268 57 P C 0.795 177.677 177.300 -0.696 0.000 1.205 57 P CA 0.317 63.202 63.100 -0.358 0.000 0.771 57 P CB 0.589 32.132 31.700 -0.261 0.000 0.858 58 E N 3.331 122.624 120.200 -1.512 0.000 2.114 58 E HA -0.261 4.089 4.350 0.000 0.000 0.199 58 E C 0.315 176.443 176.600 -0.787 0.000 1.008 58 E CA 1.503 56.736 56.400 -1.945 0.000 0.810 58 E CB -0.028 28.402 29.700 -2.117 0.000 0.739 58 E HN 0.395 nan 8.360 nan 0.000 0.456 59 K N 1.141 121.227 120.400 -0.523 0.000 2.596 59 K HA 0.066 4.387 4.320 0.000 0.000 0.211 59 K C 0.065 176.559 176.600 -0.178 0.000 1.046 59 K CA 0.264 56.391 56.287 -0.267 0.000 1.202 59 K CB 0.575 32.967 32.500 -0.181 0.000 0.925 59 K HN 0.194 nan 8.250 nan 0.000 0.486 60 T N -2.706 111.735 114.554 -0.187 0.000 2.912 60 T HA 0.195 4.546 4.350 0.000 0.000 0.280 60 T C 1.140 175.806 174.700 -0.057 0.000 0.989 60 T CA -0.958 61.084 62.100 -0.097 0.000 0.995 60 T CB 1.353 70.179 68.868 -0.071 0.000 1.077 60 T HN -0.066 nan 8.240 nan 0.000 0.531 61 L N 0.655 121.862 121.223 -0.027 0.000 2.131 61 L HA 0.064 4.405 4.340 0.000 0.000 0.210 61 L C 2.409 179.284 176.870 0.009 0.000 1.092 61 L CA 2.059 56.892 54.840 -0.010 0.000 0.759 61 L CB -1.089 40.967 42.059 -0.005 0.000 0.903 61 L HN 1.045 nan 8.230 nan 0.000 0.435 62 G N -1.609 107.205 108.800 0.024 0.000 2.813 62 G HA2 0.173 4.133 3.960 0.000 0.000 0.209 62 G HA3 0.173 4.133 3.960 0.000 0.000 0.209 62 G C 0.949 175.903 174.900 0.089 0.000 1.150 62 G CA 0.639 45.771 45.100 0.054 0.000 0.785 62 G HN 0.519 nan 8.290 nan 0.000 0.535 63 A N 0.162 123.023 122.820 0.068 0.000 3.388 63 A HA 0.628 4.949 4.320 0.000 0.000 0.200 63 A C 1.756 179.381 177.584 0.067 0.000 1.866 63 A CA 0.728 52.835 52.037 0.117 0.000 1.898 63 A CB -0.259 18.748 19.000 0.012 0.000 1.383 63 A HN 0.071 nan 8.150 nan 0.000 0.410 64 S N -0.336 115.358 115.700 -0.009 0.000 2.577 64 S HA 0.455 4.925 4.470 0.000 0.000 0.219 64 S C 0.758 175.336 174.600 -0.037 0.000 0.962 64 S CA 0.624 58.827 58.200 0.004 0.000 0.921 64 S CB -0.463 62.752 63.200 0.026 0.000 0.789 64 S HN 1.869 nan 8.310 nan 0.000 0.497 65 G N 3.042 111.806 108.800 -0.059 0.000 2.860 65 G HA2 -0.254 3.706 3.960 0.000 0.000 0.553 65 G HA3 -0.254 3.706 3.960 0.000 0.000 0.553 65 G C -0.302 174.567 174.900 -0.053 0.000 1.439 65 G CA -0.551 44.520 45.100 -0.049 0.000 0.879 65 G HN 0.637 nan 8.290 nan 0.000 0.545 66 R N -0.451 120.029 120.500 -0.032 0.000 2.694 66 R HA 0.418 4.758 4.340 0.000 0.000 0.268 66 R C 0.354 176.677 176.300 0.038 0.000 1.061 66 R CA -0.365 55.734 56.100 -0.002 0.000 1.133 66 R CB 0.527 30.830 30.300 0.005 0.000 1.020 66 R HN 0.925 nan 8.270 nan 0.000 0.475 67 Y N 1.463 121.731 120.300 -0.053 0.000 2.610 67 Y HA -0.042 4.508 4.550 0.000 0.000 0.332 67 Y C 0.129 176.028 175.900 -0.002 0.000 1.201 67 Y CA 0.669 58.755 58.100 -0.023 0.000 1.465 67 Y CB 0.945 39.398 38.460 -0.011 0.000 1.283 67 Y HN 0.809 nan 8.280 nan 0.000 0.563 68 E N 3.494 123.374 120.200 -0.534 0.000 2.526 68 E HA 0.339 4.689 4.350 0.000 0.000 0.208 68 E C 0.104 176.382 176.600 -0.536 0.000 0.997 68 E CA 0.313 56.480 56.400 -0.388 0.000 0.961 68 E CB 0.628 30.195 29.700 -0.220 0.000 1.030 68 E HN 0.951 nan 8.360 nan 0.000 0.483 69 G N 1.737 109.816 108.800 -1.201 0.000 2.525 69 G HA2 -0.139 3.821 3.960 0.000 0.000 0.685 69 G HA3 -0.139 3.821 3.960 0.000 0.000 0.685 69 G C -1.043 173.696 174.900 -0.268 0.000 1.285 69 G CA -1.138 43.565 45.100 -0.662 0.000 0.849 69 G HN -0.035 nan 8.290 nan 0.000 0.653 70 K N -0.174 120.304 120.400 0.130 0.000 2.527 70 K HA 0.193 4.514 4.320 0.000 0.000 0.278 70 K C 0.362 177.068 176.600 0.176 0.000 0.981 70 K CA 0.526 56.962 56.287 0.247 0.000 1.009 70 K CB 0.565 33.168 32.500 0.171 0.000 0.895 70 K HN 0.396 nan 8.250 nan 0.000 0.493 71 I N 2.371 123.116 120.570 0.292 0.000 2.355 71 I HA 0.251 4.422 4.170 0.000 0.000 0.288 71 I C -0.035 176.389 176.117 0.512 0.000 0.999 71 I CA -0.526 60.942 61.300 0.280 0.000 1.163 71 I CB 1.663 39.739 38.000 0.125 0.000 1.316 71 I HN 0.629 nan 8.210 nan 0.000 0.454 72 A N 6.103 129.129 122.820 0.343 0.000 2.299 72 A HA 0.574 4.894 4.320 0.000 0.000 0.332 72 A C 1.118 178.857 177.584 0.259 0.000 1.131 72 A CA -0.661 51.560 52.037 0.306 0.000 0.844 72 A CB 0.935 20.000 19.000 0.108 0.000 1.251 72 A HN 0.812 nan 8.150 nan 0.000 0.486 73 R N 0.483 121.056 120.500 0.122 0.000 2.133 73 R HA -0.182 4.158 4.340 0.000 0.000 0.247 73 R C 2.018 178.177 176.300 -0.235 0.000 1.151 73 R CA 2.028 58.011 56.100 -0.195 0.000 0.971 73 R CB -0.415 29.760 30.300 -0.209 0.000 0.866 73 R HN 0.820 nan 8.270 nan 0.000 0.447 74 S N 0.417 116.071 115.700 -0.077 0.000 2.496 74 S HA -0.026 4.444 4.470 0.000 0.000 0.224 74 S C 1.063 175.669 174.600 0.010 0.000 0.996 74 S CA 0.067 58.240 58.200 -0.045 0.000 0.927 74 S CB -0.081 63.102 63.200 -0.027 0.000 0.774 74 S HN 0.293 nan 8.310 nan 0.000 0.524 75 S N 1.078 116.810 115.700 0.054 0.000 2.593 75 S HA 0.260 4.730 4.470 0.000 0.000 0.269 75 S C 0.772 175.438 174.600 0.110 0.000 1.334 75 S CA -0.490 57.759 58.200 0.080 0.000 1.015 75 S CB 1.087 64.349 63.200 0.103 0.000 0.912 75 S HN 0.447 nan 8.310 nan 0.000 0.541 76 E N 0.856 121.103 120.200 0.079 0.000 2.216 76 E HA -0.085 4.266 4.350 0.000 0.000 0.192 76 E C 1.606 178.250 176.600 0.073 0.000 0.988 76 E CA 0.289 56.735 56.400 0.076 0.000 0.834 76 E CB -0.000 29.723 29.700 0.039 0.000 0.772 76 E HN 0.568 nan 8.360 nan 0.000 0.479 77 R N 0.036 120.570 120.500 0.057 0.000 2.341 77 R HA -0.133 4.207 4.340 0.000 0.000 0.213 77 R C 1.915 178.216 176.300 0.002 0.000 1.082 77 R CA 0.480 56.586 56.100 0.009 0.000 1.017 77 R CB -0.505 29.792 30.300 -0.006 0.000 0.860 77 R HN 0.291 nan 8.270 nan 0.000 0.473 78 F N 3.153 123.056 119.950 -0.078 0.000 2.269 78 F HA -0.175 4.352 4.527 0.000 0.000 0.301 78 F C 1.809 177.529 175.800 -0.133 0.000 1.082 78 F CA 1.309 59.235 58.000 -0.123 0.000 1.360 78 F CB -0.010 38.970 39.000 -0.032 0.000 1.041 78 F HN -0.060 nan 8.300 nan 0.000 0.512 79 K N -0.029 120.256 120.400 -0.192 0.000 2.442 79 K HA -0.152 4.168 4.320 0.000 0.000 0.198 79 K C 1.406 177.829 176.600 -0.294 0.000 1.044 79 K CA 1.709 57.835 56.287 -0.268 0.000 0.948 79 K CB -0.622 31.819 32.500 -0.099 0.000 0.762 79 K HN 0.375 nan 8.250 nan 0.000 0.472 80 E N 0.852 120.889 120.200 -0.273 0.000 2.482 80 E HA 0.040 4.390 4.350 0.000 0.000 0.196 80 E C -0.061 176.353 176.600 -0.310 0.000 1.047 80 E CA 0.155 56.411 56.400 -0.240 0.000 0.869 80 E CB 0.002 29.590 29.700 -0.187 0.000 0.836 80 E HN 0.325 nan 8.360 nan 0.000 0.520 81 L N 0.790 121.734 121.223 -0.466 0.000 2.334 81 L HA 0.362 4.702 4.340 0.000 0.000 0.275 81 L C 0.153 176.769 176.870 -0.423 0.000 1.036 81 L CA -0.745 53.809 54.840 -0.477 0.000 0.807 81 L CB 1.677 43.344 42.059 -0.653 0.000 1.231 81 L HN -0.105 nan 8.230 nan 0.000 0.438 82 T N -0.521 113.849 114.554 -0.307 0.000 2.907 82 T HA 0.543 4.893 4.350 0.000 0.000 0.292 82 T C -2.849 171.684 174.700 -0.279 0.000 1.043 82 T CA -2.393 59.549 62.100 -0.264 0.000 1.003 82 T CB 1.853 70.601 68.868 -0.200 0.000 1.084 82 T HN 0.200 nan 8.240 nan 0.000 0.483 83 P HA 0.267 nan 4.420 nan 0.000 0.276 83 P C -0.735 176.179 177.300 -0.644 0.000 1.243 83 P CA -0.333 62.413 63.100 -0.590 0.000 0.768 83 P CB 0.152 31.274 31.700 -0.964 0.000 0.856 84 N N 2.459 120.869 118.700 -0.483 0.000 2.437 84 N HA 0.144 4.884 4.740 0.000 0.000 0.243 84 N C -0.583 174.762 175.510 -0.274 0.000 1.041 84 N CA -0.395 52.489 53.050 -0.277 0.000 0.940 84 N CB 0.161 38.633 38.487 -0.025 0.000 1.133 84 N HN 0.324 nan 8.380 nan 0.000 0.506 85 Y N 1.804 122.100 120.300 -0.007 0.000 2.801 85 Y HA 0.209 4.759 4.550 0.001 0.000 0.318 85 Y C 0.511 176.448 175.900 0.061 0.000 1.073 85 Y CA -0.920 57.181 58.100 0.001 0.000 1.360 85 Y CB -0.706 37.751 38.460 -0.005 0.000 1.220 85 Y HN 0.547 nan 8.280 nan 0.000 0.536 86 N N 3.299 122.138 118.700 0.232 0.000 2.438 86 N HA 0.000 4.740 4.740 0.000 0.000 0.267 86 N C -1.613 174.024 175.510 0.213 0.000 1.222 86 N CA -1.021 52.152 53.050 0.204 0.000 0.930 86 N CB 1.285 39.889 38.487 0.194 0.000 1.083 86 N HN 0.119 nan 8.380 nan 0.000 0.476 87 P HA 0.001 nan 4.420 nan 0.000 0.226 87 P C -0.325 177.047 177.300 0.121 0.000 1.153 87 P CA 0.843 64.020 63.100 0.130 0.000 0.777 87 P CB 0.486 32.240 31.700 0.089 0.000 0.794 88 D N -0.071 120.398 120.400 0.114 0.000 2.427 88 D HA 0.231 4.872 4.640 0.000 0.000 0.224 88 D C 0.508 176.859 176.300 0.084 0.000 1.157 88 D CA 0.094 54.148 54.000 0.089 0.000 0.828 88 D CB 0.326 41.169 40.800 0.073 0.000 0.974 88 D HN 0.300 nan 8.370 nan 0.000 0.498 89 I N 1.530 122.171 120.570 0.118 0.000 2.436 89 I HA 0.209 4.380 4.170 0.000 0.000 0.289 89 I C -0.259 175.892 176.117 0.057 0.000 1.010 89 I CA -0.878 60.445 61.300 0.039 0.000 1.098 89 I CB 2.328 40.338 38.000 0.017 0.000 1.266 89 I HN -0.316 nan 8.210 nan 0.000 0.434 90 I N 6.125 126.666 120.570 -0.049 0.000 2.396 90 I HA 0.209 4.379 4.170 0.000 0.000 0.289 90 I C -0.366 175.671 176.117 -0.133 0.000 1.056 90 I CA 0.051 61.353 61.300 0.004 0.000 1.365 90 I CB -0.204 37.794 38.000 -0.003 0.000 1.407 90 I HN 0.342 nan 8.210 nan 0.000 0.509 91 F N 5.480 125.465 119.950 0.059 0.000 2.411 91 F HA 0.285 4.812 4.527 0.001 0.000 0.352 91 F C 1.496 177.327 175.800 0.051 0.000 1.123 91 F CA -0.584 57.452 58.000 0.060 0.000 1.044 91 F CB 1.463 40.509 39.000 0.076 0.000 1.135 91 F HN 0.455 nan 8.300 nan 0.000 0.461 92 K N 1.563 122.059 120.400 0.160 0.000 2.113 92 K HA -0.248 4.072 4.320 0.000 0.000 0.208 92 K C 0.383 177.058 176.600 0.126 0.000 1.047 92 K CA 1.803 58.156 56.287 0.110 0.000 0.928 92 K CB -0.140 32.398 32.500 0.064 0.000 0.716 92 K HN 0.720 nan 8.250 nan 0.000 0.446 93 D N 0.372 120.871 120.400 0.165 0.000 2.704 93 D HA -0.172 4.468 4.640 0.000 0.000 0.232 93 D C 0.335 176.684 176.300 0.082 0.000 1.183 93 D CA 1.161 55.238 54.000 0.129 0.000 0.647 93 D CB -0.766 40.110 40.800 0.126 0.000 1.013 93 D HN 0.714 nan 8.370 nan 0.000 0.415 94 E N -0.623 119.618 120.200 0.068 0.000 2.285 94 E HA -0.135 4.215 4.350 0.000 0.000 0.194 94 E C 1.134 177.754 176.600 0.035 0.000 0.997 94 E CA 0.524 56.950 56.400 0.043 0.000 0.845 94 E CB 0.042 29.759 29.700 0.027 0.000 0.782 94 E HN 0.344 nan 8.360 nan 0.000 0.491 95 E N 0.884 121.109 120.200 0.041 0.000 2.478 95 E HA -0.012 4.338 4.350 0.000 0.000 0.194 95 E C -0.120 176.495 176.600 0.024 0.000 1.045 95 E CA 0.211 56.628 56.400 0.029 0.000 0.868 95 E CB -0.190 29.525 29.700 0.024 0.000 0.885 95 E HN 0.362 nan 8.360 nan 0.000 0.505 96 N N -0.388 118.333 118.700 0.035 0.000 2.741 96 N HA -0.175 4.565 4.740 0.000 0.000 0.250 96 N C 0.567 176.095 175.510 0.030 0.000 1.115 96 N CA 1.049 54.119 53.050 0.034 0.000 0.724 96 N CB -1.323 37.180 38.487 0.026 0.000 1.090 96 N HN 0.318 nan 8.380 nan 0.000 0.558 97 T N -5.161 109.411 114.554 0.029 0.000 2.990 97 T HA 0.387 4.737 4.350 0.000 0.000 0.250 97 T C 1.575 176.306 174.700 0.051 0.000 1.041 97 T CA 0.663 62.779 62.100 0.025 0.000 1.010 97 T CB 0.667 69.531 68.868 -0.007 0.000 1.003 97 T HN 0.672 nan 8.240 nan 0.000 0.499 98 G N 1.306 110.141 108.800 0.058 0.000 2.166 98 G HA2 -0.239 3.722 3.960 0.000 0.000 0.260 98 G HA3 -0.239 3.722 3.960 0.000 0.000 0.260 98 G C 1.155 176.106 174.900 0.084 0.000 0.986 98 G CA 0.278 45.412 45.100 0.057 0.000 0.683 98 G HN 1.096 nan 8.290 nan 0.000 0.527 99 A N 0.953 123.841 122.820 0.113 0.000 2.019 99 A HA 0.063 4.383 4.320 0.000 0.000 0.219 99 A C 2.155 179.910 177.584 0.286 0.000 1.164 99 A CA 2.176 54.346 52.037 0.221 0.000 0.644 99 A CB -0.377 18.637 19.000 0.024 0.000 0.805 99 A HN 0.893 nan 8.150 nan 0.000 0.449 100 D N -0.300 120.216 120.400 0.193 0.000 2.263 100 D HA -0.182 4.458 4.640 0.000 0.000 0.208 100 D C 1.714 178.109 176.300 0.159 0.000 0.971 100 D CA 1.066 55.224 54.000 0.263 0.000 0.867 100 D CB -0.519 40.481 40.800 0.334 0.000 0.929 100 D HN 0.500 nan 8.370 nan 0.000 0.492 101 R N -0.521 119.899 120.500 -0.133 0.000 2.240 101 R HA 0.241 4.581 4.340 0.000 0.000 0.203 101 R C 0.471 176.674 176.300 -0.161 0.000 1.011 101 R CA -0.079 55.769 56.100 -0.422 0.000 1.007 101 R CB 0.164 30.115 30.300 -0.581 0.000 0.911 101 R HN 0.211 nan 8.270 nan 0.000 0.468 102 L N 2.905 124.143 121.223 0.026 0.000 2.278 102 L HA 0.311 4.651 4.340 0.000 0.000 0.287 102 L C 0.141 176.988 176.870 -0.038 0.000 1.072 102 L CA -0.009 54.828 54.840 -0.004 0.000 0.819 102 L CB 0.805 42.947 42.059 0.138 0.000 1.176 102 L HN 0.090 nan 8.230 nan 0.000 0.435 103 M N 1.068 120.589 119.600 -0.132 0.000 2.813 103 M HA 0.522 5.002 4.480 0.000 0.000 0.270 103 M C -0.305 175.894 176.300 -0.169 0.000 1.267 103 M CA -0.897 54.334 55.300 -0.115 0.000 0.822 103 M CB 1.960 34.565 32.600 0.008 0.000 1.671 103 M HN 0.345 nan 8.290 nan 0.000 0.468 104 T N -1.401 113.069 114.554 -0.139 0.000 2.813 104 T HA 0.146 4.496 4.350 0.000 0.000 0.297 104 T C 0.768 175.399 174.700 -0.114 0.000 1.036 104 T CA 0.021 62.036 62.100 -0.141 0.000 1.044 104 T CB 1.188 69.987 68.868 -0.114 0.000 0.993 104 T HN 0.813 nan 8.240 nan 0.000 0.535 105 Q N 0.730 120.461 119.800 -0.116 0.000 2.045 105 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 105 Q C 2.469 178.413 176.000 -0.094 0.000 0.991 105 Q CA 2.073 57.816 55.803 -0.099 0.000 0.851 105 Q CB -0.430 28.253 28.738 -0.092 0.000 0.911 105 Q HN 0.810 nan 8.270 nan 0.000 0.418 106 R N -0.995 119.448 120.500 -0.095 0.000 2.083 106 R HA -0.161 4.179 4.340 0.000 0.000 0.237 106 R C 2.564 178.778 176.300 -0.144 0.000 1.137 106 R CA 1.634 57.667 56.100 -0.111 0.000 0.951 106 R CB -0.981 29.263 30.300 -0.095 0.000 0.851 106 R HN 0.521 nan 8.270 nan 0.000 0.434 107 C N 1.054 120.295 119.300 -0.098 0.000 2.398 107 C HA -0.146 4.315 4.460 0.000 0.000 0.276 107 C C 2.690 177.647 174.990 -0.055 0.000 1.222 107 C CA 1.465 60.450 59.018 -0.056 0.000 1.746 107 C CB -0.859 26.902 27.740 0.035 0.000 2.039 107 C HN 0.574 nan 8.230 nan 0.000 0.470 108 K N 0.226 120.601 120.400 -0.042 0.000 2.020 108 K HA -0.219 4.101 4.320 0.000 0.000 0.212 108 K C 1.654 178.223 176.600 -0.053 0.000 1.050 108 K CA 2.530 58.802 56.287 -0.025 0.000 0.929 108 K CB -0.400 32.070 32.500 -0.051 0.000 0.714 108 K HN 0.514 nan 8.250 nan 0.000 0.443 109 D N 0.102 120.444 120.400 -0.097 0.000 2.092 109 D HA -0.157 4.483 4.640 0.000 0.000 0.193 109 D C 2.155 178.358 176.300 -0.161 0.000 0.994 109 D CA 1.198 55.133 54.000 -0.108 0.000 0.828 109 D CB -0.212 40.520 40.800 -0.114 0.000 0.963 109 D HN 0.118 nan 8.370 nan 0.000 0.450 110 R N 0.183 120.495 120.500 -0.314 0.000 2.092 110 R HA -0.013 4.327 4.340 0.000 0.000 0.231 110 R C 2.212 178.302 176.300 -0.351 0.000 1.119 110 R CA 0.234 55.993 56.100 -0.568 0.000 0.970 110 R CB -1.005 28.493 30.300 -1.337 0.000 0.864 110 R HN 0.170 nan 8.270 nan 0.000 0.440 111 L N 0.877 122.027 121.223 -0.121 0.000 2.046 111 L HA -0.130 4.210 4.340 0.000 0.000 0.208 111 L C 1.379 178.312 176.870 0.106 0.000 1.077 111 L CA 1.722 56.676 54.840 0.189 0.000 0.747 111 L CB -0.478 41.718 42.059 0.228 0.000 0.896 111 L HN 0.160 nan 8.230 nan 0.000 0.432 112 N N -0.788 117.937 118.700 0.042 0.000 2.188 112 N HA -0.143 4.598 4.740 0.000 0.000 0.184 112 N C 1.987 177.515 175.510 0.031 0.000 1.018 112 N CA 1.514 54.589 53.050 0.043 0.000 0.858 112 N CB -0.392 38.110 38.487 0.025 0.000 0.989 112 N HN 0.538 nan 8.380 nan 0.000 0.426 113 S N 0.652 116.355 115.700 0.005 0.000 2.387 113 S HA -0.045 4.426 4.470 0.000 0.000 0.226 113 S C 1.994 176.615 174.600 0.035 0.000 1.026 113 S CA 0.398 58.601 58.200 0.005 0.000 0.972 113 S CB -0.591 62.595 63.200 -0.023 0.000 0.814 113 S HN 0.182 nan 8.310 nan 0.000 0.477 114 L N 2.443 123.712 121.223 0.077 0.000 2.046 114 L HA 0.131 4.472 4.340 0.000 0.000 0.208 114 L C 2.641 179.559 176.870 0.079 0.000 1.077 114 L CA 1.613 56.520 54.840 0.111 0.000 0.747 114 L CB -1.329 40.864 42.059 0.223 0.000 0.896 114 L HN 0.340 nan 8.230 nan 0.000 0.432 115 A N -0.217 122.647 122.820 0.075 0.000 1.908 115 A HA -0.218 4.102 4.320 0.000 0.000 0.218 115 A C 2.262 179.877 177.584 0.052 0.000 1.181 115 A CA 2.251 54.325 52.037 0.062 0.000 0.627 115 A CB -0.880 18.158 19.000 0.064 0.000 0.818 115 A HN 0.541 nan 8.150 nan 0.000 0.445 116 I N 0.489 121.083 120.570 0.039 0.000 2.163 116 I HA -0.246 3.925 4.170 0.000 0.000 0.240 116 I C 2.832 178.955 176.117 0.009 0.000 1.081 116 I CA 1.681 62.995 61.300 0.024 0.000 1.353 116 I CB -0.403 37.606 38.000 0.014 0.000 1.054 116 I HN 0.447 nan 8.210 nan 0.000 0.407 117 S N 0.277 115.977 115.700 -0.000 0.000 2.402 117 S HA -0.087 4.383 4.470 0.000 0.000 0.229 117 S C 2.013 176.575 174.600 -0.063 0.000 1.021 117 S CA 0.744 58.922 58.200 -0.038 0.000 0.974 117 S CB -0.858 62.319 63.200 -0.037 0.000 0.800 117 S HN 0.227 nan 8.310 nan 0.000 0.484 118 V N 2.432 122.348 119.914 0.005 0.000 2.255 118 V HA -0.189 3.931 4.120 0.000 0.000 0.247 118 V C 2.613 178.762 176.094 0.091 0.000 1.051 118 V CA 2.226 64.572 62.300 0.076 0.000 1.018 118 V CB -0.721 31.202 31.823 0.166 0.000 0.641 118 V HN 0.478 nan 8.190 nan 0.000 0.445 119 M N 0.065 119.709 119.600 0.073 0.000 2.149 119 M HA -0.202 4.278 4.480 0.000 0.000 0.261 119 M C 2.091 178.408 176.300 0.030 0.000 1.064 119 M CA 2.227 57.571 55.300 0.074 0.000 1.102 119 M CB -0.592 32.042 32.600 0.056 0.000 1.369 119 M HN 0.506 nan 8.290 nan 0.000 0.408 120 N N -0.039 118.646 118.700 -0.025 0.000 2.300 120 N HA -0.191 4.549 4.740 0.000 0.000 0.179 120 N C 1.626 177.050 175.510 -0.143 0.000 1.016 120 N CA 1.179 54.191 53.050 -0.063 0.000 0.876 120 N CB 0.018 38.465 38.487 -0.068 0.000 0.979 120 N HN 0.167 nan 8.380 nan 0.000 0.432 121 Q N -0.453 119.182 119.800 -0.275 0.000 2.016 121 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 121 Q C -0.419 175.235 176.000 -0.577 0.000 0.978 121 Q CA 1.292 56.732 55.803 -0.606 0.000 0.833 121 Q CB -0.010 28.035 28.738 -1.155 0.000 0.895 121 Q HN 0.385 nan 8.270 nan 0.000 0.427 122 W N 1.525 122.831 121.300 0.009 0.000 2.416 122 W HA 0.389 5.049 4.660 0.000 0.000 0.294 122 W C -2.393 174.132 176.519 0.010 0.000 0.966 122 W CA -2.716 54.635 57.345 0.010 0.000 1.686 122 W CB 0.311 29.779 29.460 0.013 0.000 1.612 122 W HN 0.071 nan 8.180 nan 0.000 0.420 123 P HA -0.043 nan 4.420 nan 0.000 0.257 123 P C 1.108 178.476 177.300 0.114 0.000 1.153 123 P CA 2.342 65.503 63.100 0.103 0.000 0.762 123 P CB 0.318 32.059 31.700 0.068 0.000 0.743 124 G N 1.334 110.191 108.800 0.095 0.000 2.234 124 G HA2 -0.206 3.755 3.960 0.000 0.000 0.235 124 G HA3 -0.206 3.755 3.960 0.000 0.000 0.235 124 G C 0.053 175.004 174.900 0.085 0.000 0.997 124 G CA -0.120 45.028 45.100 0.078 0.000 0.623 124 G HN 0.541 nan 8.290 nan 0.000 0.514 125 V N 1.408 121.400 119.914 0.130 0.000 2.539 125 V HA 0.676 4.797 4.120 0.000 0.000 0.292 125 V C 0.443 176.618 176.094 0.135 0.000 1.045 125 V CA -0.293 62.082 62.300 0.125 0.000 0.945 125 V CB 1.681 33.603 31.823 0.165 0.000 0.993 125 V HN 0.359 nan 8.190 nan 0.000 0.464 126 K N 2.103 122.558 120.400 0.091 0.000 2.352 126 K HA 0.633 4.953 4.320 0.000 0.000 0.240 126 K C -1.221 175.413 176.600 0.058 0.000 1.017 126 K CA -1.094 55.241 56.287 0.078 0.000 0.851 126 K CB 2.040 34.572 32.500 0.053 0.000 1.261 126 K HN 0.417 nan 8.250 nan 0.000 0.451 127 L N 1.634 122.879 121.223 0.036 0.000 2.380 127 L HA 0.283 4.624 4.340 0.000 0.000 0.273 127 L C -0.377 176.439 176.870 -0.091 0.000 1.138 127 L CA 0.490 55.322 54.840 -0.013 0.000 0.832 127 L CB 0.511 42.565 42.059 -0.008 0.000 1.124 127 L HN 0.516 nan 8.230 nan 0.000 0.454 128 R N 3.507 123.930 120.500 -0.129 0.000 2.599 128 R HA 0.699 5.040 4.340 0.000 0.000 0.295 128 R C -1.848 174.309 176.300 -0.237 0.000 0.963 128 R CA -0.755 55.239 56.100 -0.177 0.000 0.883 128 R CB 1.771 32.011 30.300 -0.101 0.000 1.171 128 R HN 0.527 nan 8.270 nan 0.000 0.450 129 V N 4.116 123.829 119.914 -0.336 0.000 2.313 129 V HA 0.163 4.283 4.120 0.000 0.000 0.278 129 V C 0.978 177.011 176.094 -0.101 0.000 1.017 129 V CA -0.353 61.780 62.300 -0.279 0.000 0.823 129 V CB 1.347 32.861 31.823 -0.516 0.000 1.010 129 V HN 1.053 nan 8.190 nan 0.000 0.443 130 T N 0.699 115.215 114.554 -0.062 0.000 3.081 130 T HA 0.218 4.568 4.350 0.000 0.000 0.250 130 T C 0.352 175.051 174.700 -0.002 0.000 1.100 130 T CA 0.220 62.307 62.100 -0.022 0.000 1.038 130 T CB 0.227 69.073 68.868 -0.037 0.000 0.962 130 T HN 0.572 nan 8.240 nan 0.000 0.516 131 E N -0.904 119.309 120.200 0.022 0.000 2.647 131 E HA 0.533 4.883 4.350 0.000 0.000 0.320 131 E C -0.060 176.636 176.600 0.159 0.000 0.951 131 E CA -0.243 56.183 56.400 0.045 0.000 0.809 131 E CB 0.829 30.479 29.700 -0.083 0.000 1.295 131 E HN 0.138 nan 8.360 nan 0.000 0.407 132 G N 2.640 111.587 108.800 0.246 0.000 3.306 132 G HA2 0.155 4.115 3.960 0.000 0.000 0.202 132 G HA3 0.155 4.115 3.960 0.000 0.000 0.202 132 G C -1.021 174.166 174.900 0.478 0.000 1.673 132 G CA -0.453 44.872 45.100 0.375 0.000 0.776 132 G HN 0.437 nan 8.290 nan 0.000 0.740 133 W N 2.971 124.407 121.300 0.227 0.000 2.469 133 W HA 0.498 5.158 4.660 0.000 0.000 0.321 133 W C -0.950 175.699 176.519 0.217 0.000 1.415 133 W CA -1.139 56.337 57.345 0.219 0.000 1.308 133 W CB 0.283 29.845 29.460 0.171 0.000 1.368 133 W HN 0.189 nan 8.180 nan 0.000 0.546 134 D N 4.706 125.254 120.400 0.247 0.000 2.349 134 D HA 0.143 4.784 4.640 0.000 0.000 0.232 134 D C 0.305 176.558 176.300 -0.079 0.000 1.071 134 D CA -0.130 53.925 54.000 0.092 0.000 0.832 134 D CB 1.020 42.025 40.800 0.343 0.000 1.086 134 D HN 0.605 nan 8.370 nan 0.000 0.504 135 E N 1.887 121.850 120.200 -0.395 0.000 2.474 135 E HA 0.050 4.401 4.350 0.000 0.000 0.195 135 E C 0.112 176.529 176.600 -0.305 0.000 1.039 135 E CA 0.062 56.213 56.400 -0.415 0.000 0.881 135 E CB 0.712 30.060 29.700 -0.587 0.000 0.970 135 E HN 0.409 nan 8.360 nan 0.000 0.486 136 D N 0.180 120.387 120.400 -0.322 0.000 2.379 136 D HA 0.060 4.701 4.640 0.000 0.000 0.208 136 D C 1.020 177.006 176.300 -0.524 0.000 1.065 136 D CA 0.477 54.196 54.000 -0.469 0.000 0.848 136 D CB 0.901 41.287 40.800 -0.690 0.000 0.949 136 D HN 0.237 nan 8.370 nan 0.000 0.509 137 G N 1.588 110.183 108.800 -0.342 0.000 2.256 137 G HA2 -0.304 3.657 3.960 0.000 0.000 0.272 137 G HA3 -0.304 3.657 3.960 0.000 0.000 0.272 137 G C 0.308 175.230 174.900 0.038 0.000 1.076 137 G CA 0.039 45.023 45.100 -0.193 0.000 0.882 137 G HN 0.498 nan 8.290 nan 0.000 0.497 138 H N -0.600 118.586 119.070 0.193 0.000 2.533 138 H HA 0.195 4.751 4.556 0.000 0.000 0.271 138 H C 1.248 176.473 175.328 -0.173 0.000 1.000 138 H CA 0.137 56.178 56.048 -0.012 0.000 1.149 138 H CB 0.307 29.998 29.762 -0.118 0.000 1.375 138 H HN 0.621 nan 8.280 nan 0.000 0.582 139 H N -1.055 118.202 119.070 0.313 0.000 2.754 139 H HA 0.268 4.824 4.556 0.000 0.000 0.352 139 H C 0.500 175.950 175.328 0.203 0.000 1.213 139 H CA -0.789 55.370 56.048 0.186 0.000 1.244 139 H CB 1.631 31.417 29.762 0.041 0.000 1.843 139 H HN 0.090 nan 8.280 nan 0.000 0.587 140 S N 0.419 116.255 115.700 0.226 0.000 2.700 140 S HA -0.044 4.426 4.470 0.000 0.000 0.250 140 S C 0.361 175.060 174.600 0.164 0.000 1.355 140 S CA -0.452 57.831 58.200 0.138 0.000 0.970 140 S CB 0.131 63.368 63.200 0.061 0.000 0.975 140 S HN 0.437 nan 8.310 nan 0.000 0.563 141 E N 1.753 121.990 120.200 0.063 0.000 2.398 141 E HA 0.069 4.419 4.350 0.000 0.000 0.263 141 E C -0.008 176.516 176.600 -0.127 0.000 1.046 141 E CA 0.073 56.483 56.400 0.017 0.000 0.908 141 E CB 0.068 29.744 29.700 -0.040 0.000 0.963 141 E HN 0.551 nan 8.360 nan 0.000 0.431 142 E N -0.335 119.672 120.200 -0.323 0.000 2.297 142 E HA -0.198 4.153 4.350 0.000 0.000 0.228 142 E C -0.458 175.731 176.600 -0.685 0.000 1.213 142 E CA 0.364 56.017 56.400 -1.245 0.000 0.712 142 E CB -1.412 27.620 29.700 -1.114 0.000 1.202 142 E HN 0.294 nan 8.360 nan 0.000 0.376 143 S N -0.035 115.416 115.700 -0.416 0.000 2.565 143 S HA 0.291 4.761 4.470 0.000 0.000 0.274 143 S C 1.266 175.734 174.600 -0.220 0.000 1.309 143 S CA -0.611 57.328 58.200 -0.436 0.000 1.043 143 S CB 0.779 63.556 63.200 -0.704 0.000 0.939 143 S HN 0.400 nan 8.310 nan 0.000 0.504 144 L N 4.150 125.314 121.223 -0.099 0.000 2.549 144 L HA -0.043 4.297 4.340 0.000 0.000 0.229 144 L C 1.860 178.694 176.870 -0.059 0.000 1.158 144 L CA 0.570 55.410 54.840 0.000 0.000 0.842 144 L CB -0.543 41.499 42.059 -0.029 0.000 0.952 144 L HN 0.782 nan 8.230 nan 0.000 0.452 145 H N -0.907 118.053 119.070 -0.183 0.000 2.491 145 H HA -0.115 4.441 4.556 0.000 0.000 0.290 145 H C 1.519 176.985 175.328 0.231 0.000 1.050 145 H CA 1.191 57.179 56.048 -0.100 0.000 1.309 145 H CB 0.191 29.706 29.762 -0.411 0.000 1.392 145 H HN 0.340 nan 8.280 nan 0.000 0.554 146 Y N 0.834 121.377 120.300 0.405 0.000 2.529 146 Y HA 0.022 4.572 4.550 0.000 0.000 0.290 146 Y C 1.134 177.295 175.900 0.435 0.000 1.177 146 Y CA 0.272 58.645 58.100 0.454 0.000 1.305 146 Y CB 0.095 38.797 38.460 0.404 0.000 1.047 146 Y HN 0.410 nan 8.280 nan 0.000 0.522 147 E N -1.771 118.651 120.200 0.371 0.000 2.968 147 E HA 0.378 4.729 4.350 0.000 0.000 0.202 147 E C 1.128 177.692 176.600 -0.059 0.000 0.979 147 E CA 0.100 56.561 56.400 0.103 0.000 1.192 147 E CB 0.319 30.026 29.700 0.012 0.000 1.059 147 E HN 0.152 nan 8.360 nan 0.000 0.470 148 G N 2.247 111.045 108.800 -0.003 0.000 2.225 148 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 148 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 148 G C 0.722 175.606 174.900 -0.025 0.000 1.024 148 G CA 0.582 45.639 45.100 -0.072 0.000 0.784 148 G HN 0.364 nan 8.290 nan 0.000 0.507 149 R N -0.614 119.885 120.500 -0.002 0.000 2.472 149 R HA 0.544 4.885 4.340 0.000 0.000 0.279 149 R C 0.763 177.049 176.300 -0.024 0.000 0.953 149 R CA 0.654 56.749 56.100 -0.009 0.000 1.088 149 R CB 0.899 31.189 30.300 -0.017 0.000 1.197 149 R HN 0.635 nan 8.270 nan 0.000 0.536 150 A N 0.968 123.723 122.820 -0.108 0.000 2.449 150 A HA 0.625 4.945 4.320 0.000 0.000 0.302 150 A C -0.621 176.809 177.584 -0.256 0.000 1.048 150 A CA -0.662 51.166 52.037 -0.349 0.000 0.708 150 A CB 1.677 20.233 19.000 -0.740 0.000 1.274 150 A HN 0.014 nan 8.150 nan 0.000 0.410 151 V N -0.915 118.869 119.914 -0.217 0.000 2.876 151 V HA 0.774 4.894 4.120 0.000 0.000 0.312 151 V C -1.387 174.677 176.094 -0.050 0.000 1.085 151 V CA -0.954 61.355 62.300 0.016 0.000 0.945 151 V CB 2.119 33.955 31.823 0.021 0.000 1.017 151 V HN 0.696 nan 8.190 nan 0.000 0.428 152 D N 3.673 124.126 120.400 0.087 0.000 2.217 152 D HA 0.747 5.388 4.640 0.000 0.000 0.243 152 D C -0.203 176.054 176.300 -0.072 0.000 1.054 152 D CA 0.143 54.146 54.000 0.005 0.000 0.838 152 D CB 2.142 42.863 40.800 -0.132 0.000 1.162 152 D HN 0.916 nan 8.370 nan 0.000 0.472 153 I N -1.758 118.750 120.570 -0.104 0.000 3.074 153 I HA 0.776 4.946 4.170 0.000 0.000 0.310 153 I C -0.228 175.713 176.117 -0.293 0.000 1.153 153 I CA -0.790 60.399 61.300 -0.185 0.000 0.993 153 I CB 2.555 40.425 38.000 -0.217 0.000 1.237 153 I HN 0.326 nan 8.210 nan 0.000 0.443 154 T N -0.962 113.400 114.554 -0.320 0.000 2.754 154 T HA 0.575 4.926 4.350 0.000 0.000 0.296 154 T C -0.203 174.351 174.700 -0.244 0.000 1.205 154 T CA -0.341 61.448 62.100 -0.518 0.000 1.009 154 T CB 1.327 69.982 68.868 -0.354 0.000 1.368 154 T HN 0.907 nan 8.240 nan 0.000 0.509 155 T N -0.167 114.319 114.554 -0.112 0.000 2.913 155 T HA 0.406 4.757 4.350 0.000 0.000 0.287 155 T C 1.701 176.391 174.700 -0.015 0.000 1.008 155 T CA -0.073 62.002 62.100 -0.042 0.000 1.067 155 T CB 1.033 69.825 68.868 -0.128 0.000 0.996 155 T HN 1.036 nan 8.240 nan 0.000 0.513 156 S N 0.788 116.480 115.700 -0.015 0.000 2.419 156 S HA -0.190 4.280 4.470 0.000 0.000 0.235 156 S C 1.315 175.914 174.600 -0.002 0.000 1.019 156 S CA 1.192 59.389 58.200 -0.005 0.000 0.982 156 S CB -0.736 62.470 63.200 0.009 0.000 0.789 156 S HN 0.911 nan 8.310 nan 0.000 0.490 157 D N 0.850 121.237 120.400 -0.022 0.000 2.355 157 D HA 0.001 4.641 4.640 0.000 0.000 0.218 157 D C 0.763 177.051 176.300 -0.020 0.000 1.004 157 D CA 0.017 53.998 54.000 -0.033 0.000 0.880 157 D CB -0.759 39.998 40.800 -0.073 0.000 0.911 157 D HN 0.479 nan 8.370 nan 0.000 0.528 158 R N -0.399 120.122 120.500 0.035 0.000 3.758 158 R HA -0.194 4.146 4.340 0.000 0.000 0.299 158 R C -0.731 175.555 176.300 -0.024 0.000 1.182 158 R CA 0.903 57.069 56.100 0.110 0.000 0.809 158 R CB -2.435 27.908 30.300 0.072 0.000 1.249 158 R HN 0.255 nan 8.270 nan 0.000 0.497 159 D N 0.708 121.036 120.400 -0.119 0.000 2.359 159 D HA 0.065 4.706 4.640 0.000 0.000 0.250 159 D C 1.078 177.017 176.300 -0.601 0.000 1.264 159 D CA -0.083 53.750 54.000 -0.278 0.000 0.911 159 D CB 0.615 41.256 40.800 -0.264 0.000 1.056 159 D HN 0.165 nan 8.370 nan 0.000 0.499 160 R N 2.795 122.825 120.500 -0.782 0.000 2.293 160 R HA -0.073 4.267 4.340 0.000 0.000 0.219 160 R C 1.041 176.885 176.300 -0.760 0.000 1.091 160 R CA 0.534 55.850 56.100 -1.306 0.000 1.004 160 R CB 0.002 29.901 30.300 -0.670 0.000 0.865 160 R HN 0.489 nan 8.270 nan 0.000 0.469 161 N N 0.900 119.336 118.700 -0.439 0.000 2.396 161 N HA -0.096 4.645 4.740 0.000 0.000 0.180 161 N C 1.074 176.493 175.510 -0.152 0.000 1.028 161 N CA 0.940 53.857 53.050 -0.222 0.000 0.893 161 N CB 0.119 38.511 38.487 -0.159 0.000 0.967 161 N HN 0.308 nan 8.380 nan 0.000 0.440 162 K N -0.058 120.196 120.400 -0.243 0.000 2.305 162 K HA 0.014 4.334 4.320 0.000 0.000 0.199 162 K C 1.244 177.895 176.600 0.086 0.000 1.047 162 K CA 0.287 56.469 56.287 -0.174 0.000 0.976 162 K CB 0.005 32.070 32.500 -0.726 0.000 0.765 162 K HN 0.098 nan 8.250 nan 0.000 0.474 163 Y N 1.096 121.302 120.300 -0.157 0.000 2.207 163 Y HA -0.144 4.407 4.550 0.000 0.000 0.287 163 Y C 2.554 178.191 175.900 -0.438 0.000 1.156 163 Y CA 1.004 58.952 58.100 -0.253 0.000 1.182 163 Y CB -1.358 36.970 38.460 -0.220 0.000 0.979 163 Y HN 0.123 nan 8.280 nan 0.000 0.521 164 G N -0.098 108.602 108.800 -0.167 0.000 2.433 164 G HA2 -0.246 3.715 3.960 0.000 0.000 0.216 164 G HA3 -0.246 3.715 3.960 0.000 0.000 0.216 164 G C 1.755 176.635 174.900 -0.033 0.000 1.186 164 G CA 0.993 45.992 45.100 -0.168 0.000 0.779 164 G HN 0.382 nan 8.290 nan 0.000 0.543 165 L N 0.303 121.587 121.223 0.101 0.000 2.131 165 L HA 0.099 4.439 4.340 0.000 0.000 0.210 165 L C 2.491 179.458 176.870 0.161 0.000 1.092 165 L CA 1.495 56.427 54.840 0.153 0.000 0.759 165 L CB -0.554 41.669 42.059 0.273 0.000 0.903 165 L HN 0.200 nan 8.230 nan 0.000 0.435 166 L N 0.093 121.452 121.223 0.227 0.000 2.012 166 L HA -0.140 4.200 4.340 0.000 0.000 0.210 166 L C 2.488 179.358 176.870 0.000 0.000 1.073 166 L CA 2.214 57.158 54.840 0.174 0.000 0.748 166 L CB -1.107 41.009 42.059 0.094 0.000 0.891 166 L HN 0.274 nan 8.230 nan 0.000 0.431 167 A N -0.364 122.394 122.820 -0.103 0.000 1.902 167 A HA -0.234 4.086 4.320 0.000 0.000 0.217 167 A C 2.405 179.956 177.584 -0.056 0.000 1.181 167 A CA 1.667 53.624 52.037 -0.134 0.000 0.623 167 A CB -0.667 18.201 19.000 -0.221 0.000 0.818 167 A HN 0.509 nan 8.150 nan 0.000 0.443 168 R N 0.360 120.844 120.500 -0.027 0.000 2.103 168 R HA -0.089 4.252 4.340 0.000 0.000 0.242 168 R C 1.807 178.112 176.300 0.008 0.000 1.142 168 R CA 1.942 58.040 56.100 -0.002 0.000 0.960 168 R CB -1.096 29.208 30.300 0.007 0.000 0.858 168 R HN 0.506 nan 8.270 nan 0.000 0.439 169 L N -0.145 121.084 121.223 0.011 0.000 2.079 169 L HA -0.128 4.213 4.340 0.000 0.000 0.210 169 L C 2.510 179.415 176.870 0.059 0.000 1.081 169 L CA 1.413 56.263 54.840 0.017 0.000 0.752 169 L CB -0.698 41.368 42.059 0.013 0.000 0.896 169 L HN 0.392 nan 8.230 nan 0.000 0.433 170 A N -0.331 122.522 122.820 0.055 0.000 1.902 170 A HA -0.158 4.162 4.320 0.000 0.000 0.217 170 A C 2.314 180.018 177.584 0.200 0.000 1.181 170 A CA 1.813 53.925 52.037 0.126 0.000 0.623 170 A CB -0.787 18.161 19.000 -0.087 0.000 0.818 170 A HN 0.213 nan 8.150 nan 0.000 0.443 171 V N 0.455 120.427 119.914 0.097 0.000 2.295 171 V HA -0.224 3.897 4.120 0.000 0.000 0.246 171 V C 2.417 178.563 176.094 0.086 0.000 1.049 171 V CA 2.098 64.454 62.300 0.093 0.000 1.024 171 V CB -0.766 31.084 31.823 0.045 0.000 0.648 171 V HN 0.534 nan 8.190 nan 0.000 0.447 172 E N 0.361 120.597 120.200 0.060 0.000 2.268 172 E HA -0.099 4.251 4.350 0.000 0.000 0.195 172 E C 2.132 178.756 176.600 0.039 0.000 0.995 172 E CA 1.255 57.677 56.400 0.037 0.000 0.836 172 E CB -0.324 29.385 29.700 0.015 0.000 0.763 172 E HN 0.610 nan 8.360 nan 0.000 0.491 173 A N -0.066 122.801 122.820 0.077 0.000 2.169 173 A HA 0.295 4.616 4.320 0.000 0.000 0.212 173 A C 1.732 179.302 177.584 -0.023 0.000 1.153 173 A CA 1.097 53.164 52.037 0.051 0.000 0.756 173 A CB 0.027 19.105 19.000 0.131 0.000 0.813 173 A HN 0.284 nan 8.150 nan 0.000 0.471 174 G N -2.165 106.645 108.800 0.016 0.000 2.179 174 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 174 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 174 G C -0.003 174.867 174.900 -0.050 0.000 0.990 174 G CA -0.199 44.880 45.100 -0.036 0.000 0.646 174 G HN 0.263 nan 8.290 nan 0.000 0.517 175 F N 2.084 122.047 119.950 0.021 0.000 2.608 175 F HA 0.210 4.738 4.527 0.000 0.000 0.380 175 F C 1.585 177.428 175.800 0.072 0.000 1.083 175 F CA 0.679 58.701 58.000 0.036 0.000 1.266 175 F CB 0.619 39.633 39.000 0.024 0.000 1.076 175 F HN 0.037 nan 8.300 nan 0.000 0.574 176 D N 1.900 122.461 120.400 0.269 0.000 2.347 176 D HA -0.121 4.519 4.640 0.000 0.000 0.215 176 D C -0.322 176.202 176.300 0.373 0.000 0.976 176 D CA 1.117 55.258 54.000 0.235 0.000 0.884 176 D CB 0.160 41.059 40.800 0.164 0.000 0.915 176 D HN 0.499 nan 8.370 nan 0.000 0.526 177 W N 0.623 122.023 121.300 0.167 0.000 3.544 177 W HA 0.294 4.954 4.660 0.000 0.000 0.326 177 W C -1.783 174.841 176.519 0.176 0.000 1.137 177 W CA -0.544 56.897 57.345 0.160 0.000 1.252 177 W CB 0.910 30.442 29.460 0.120 0.000 1.302 177 W HN -0.479 nan 8.180 nan 0.000 0.467 178 V N 6.336 126.121 119.914 -0.216 0.000 2.656 178 V HA 0.516 4.636 4.120 0.000 0.000 0.307 178 V C -1.622 174.275 176.094 -0.328 0.000 1.051 178 V CA -0.914 61.271 62.300 -0.191 0.000 0.893 178 V CB 1.900 33.667 31.823 -0.094 0.000 0.999 178 V HN 0.279 nan 8.190 nan 0.000 0.426 179 Y N 4.655 124.766 120.300 -0.316 0.000 2.330 179 Y HA 0.411 4.961 4.550 0.000 0.000 0.324 179 Y C -1.021 174.905 175.900 0.043 0.000 1.093 179 Y CA -1.645 56.303 58.100 -0.253 0.000 1.103 179 Y CB 1.309 39.466 38.460 -0.504 0.000 1.183 179 Y HN 0.670 nan 8.280 nan 0.000 0.433 180 Y N 6.349 126.520 120.300 -0.215 0.000 2.734 180 Y HA 0.140 4.690 4.550 0.000 0.000 0.353 180 Y C 1.491 177.031 175.900 -0.601 0.000 1.244 180 Y CA 0.334 58.282 58.100 -0.254 0.000 1.950 180 Y CB -0.464 37.958 38.460 -0.063 0.000 2.028 180 Y HN 0.904 nan 8.280 nan 0.000 0.421 181 E N 1.174 120.972 120.200 -0.669 0.000 2.058 181 E HA -0.117 4.233 4.350 0.000 0.000 0.194 181 E C 0.353 176.698 176.600 -0.425 0.000 0.997 181 E CA 1.298 57.129 56.400 -0.949 0.000 0.801 181 E CB 0.275 29.717 29.700 -0.431 0.000 0.746 181 E HN 0.536 nan 8.360 nan 0.000 0.450 182 S N -2.189 113.366 115.700 -0.242 0.000 2.705 182 S HA 0.329 4.799 4.470 0.000 0.000 0.280 182 S C 0.184 174.876 174.600 0.153 0.000 1.174 182 S CA -1.004 57.205 58.200 0.014 0.000 0.823 182 S CB 1.324 64.438 63.200 -0.144 0.000 1.162 182 S HN -0.012 nan 8.310 nan 0.000 0.487 183 K N 0.235 120.668 120.400 0.054 0.000 2.366 183 K HA 0.180 4.500 4.320 0.000 0.000 0.198 183 K C 1.841 178.571 176.600 0.217 0.000 1.044 183 K CA 1.128 57.425 56.287 0.016 0.000 0.973 183 K CB -0.610 31.768 32.500 -0.205 0.000 0.767 183 K HN 0.677 nan 8.250 nan 0.000 0.475 184 A N 1.638 124.551 122.820 0.155 0.000 2.030 184 A HA -0.034 4.287 4.320 0.000 0.000 0.215 184 A C 0.782 178.548 177.584 0.302 0.000 1.164 184 A CA 0.529 52.717 52.037 0.251 0.000 0.697 184 A CB -0.203 18.911 19.000 0.190 0.000 0.827 184 A HN 0.507 nan 8.150 nan 0.000 0.457 185 H N -3.543 115.620 119.070 0.155 0.000 3.003 185 H HA 0.582 5.138 4.556 0.001 0.000 0.327 185 H C -2.212 173.103 175.328 -0.022 0.000 1.353 185 H CA -0.826 55.185 56.048 -0.062 0.000 1.142 185 H CB 0.774 30.529 29.762 -0.012 0.000 1.864 185 H HN -0.098 nan 8.280 nan 0.000 0.529 186 V N 1.618 121.537 119.914 0.008 0.000 2.483 186 V HA 0.183 4.304 4.120 0.000 0.000 0.295 186 V C -0.254 175.930 176.094 0.149 0.000 1.035 186 V CA -0.579 61.718 62.300 -0.006 0.000 0.896 186 V CB 1.192 32.888 31.823 -0.212 0.000 0.986 186 V HN 0.888 nan 8.190 nan 0.000 0.447 187 H N 3.537 122.665 119.070 0.097 0.000 2.467 187 H HA 0.666 5.222 4.556 0.000 0.000 0.326 187 H C -0.882 174.458 175.328 0.021 0.000 1.094 187 H CA -0.298 55.841 56.048 0.150 0.000 1.253 187 H CB 1.090 31.053 29.762 0.336 0.000 1.439 187 H HN 0.789 nan 8.280 nan 0.000 0.479 188 C N 3.915 122.876 119.300 -0.565 0.000 2.698 188 C HA 0.753 5.214 4.460 0.000 0.000 0.309 188 C C -0.694 174.066 174.990 -0.382 0.000 1.186 188 C CA -0.798 57.931 59.018 -0.483 0.000 1.474 188 C CB 0.702 27.817 27.740 -1.043 0.000 2.020 188 C HN 0.964 nan 8.230 nan 0.000 0.474 189 S N 0.442 116.186 115.700 0.072 0.000 2.638 189 S HA 0.935 5.405 4.470 0.000 0.000 0.274 189 S C -0.867 173.919 174.600 0.309 0.000 1.157 189 S CA -0.565 57.732 58.200 0.162 0.000 0.826 189 S CB 1.213 64.482 63.200 0.115 0.000 1.139 189 S HN 1.884 nan 8.310 nan 0.000 0.474 190 V N -1.569 118.449 119.914 0.172 0.000 3.102 190 V HA 0.714 4.834 4.120 0.000 0.000 0.312 190 V C -0.611 175.508 176.094 0.043 0.000 1.135 190 V CA -1.391 60.969 62.300 0.101 0.000 1.022 190 V CB 1.084 32.917 31.823 0.017 0.000 1.056 190 V HN 1.091 nan 8.190 nan 0.000 0.436 191 K N 1.531 121.944 120.400 0.021 0.000 2.156 191 K HA 0.433 4.754 4.320 0.000 0.000 0.242 191 K C 0.767 177.353 176.600 -0.024 0.000 1.033 191 K CA 0.247 56.533 56.287 -0.002 0.000 0.878 191 K CB 0.249 32.747 32.500 -0.003 0.000 1.057 191 K HN 1.022 nan 8.250 nan 0.000 0.505 192 S N 0.000 115.680 115.700 -0.033 0.000 2.498 192 S HA 0.000 4.470 4.470 0.000 0.000 0.327 192 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 192 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517