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 2wg3_1_A DATA FIRST_RESID 39 DATA SEQUENCE ALVPLLYKQF VPGVPERTLG ASGPAEGRVA RGSERFRDLV PNYNPDIIFK DATA SEQUENCE XXXXXGADRL MTERCKERVN ALAIAVMNMW PGVRLRVTEG WDEDGHHAQD DATA SEQUENCE SLHYEGRALD ITTSDRDRNK YGLLARLAVE AGFDWVYYES RNHVHVSVKA DATA SEQUENCE DNSLAVLEHH 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.579 177.584 -0.009 0.000 1.274 39 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 39 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 40 L N 2.046 123.258 121.223 -0.017 0.000 2.578 40 L HA 0.186 4.523 4.340 -0.004 0.000 0.279 40 L C -0.411 176.463 176.870 0.007 0.000 1.227 40 L CA 0.239 55.072 54.840 -0.011 0.000 0.900 40 L CB 0.671 42.712 42.059 -0.030 0.000 1.144 40 L HN 0.225 nan 8.230 nan 0.000 0.496 41 V N 5.758 125.682 119.914 0.017 0.000 2.347 41 V HA 0.300 4.418 4.120 -0.004 0.000 0.280 41 V C -1.885 174.236 176.094 0.045 0.000 1.021 41 V CA -1.793 60.525 62.300 0.030 0.000 0.847 41 V CB 1.335 33.173 31.823 0.025 0.000 0.990 41 V HN 0.611 nan 8.190 nan 0.000 0.444 42 P HA 0.118 nan 4.420 nan 0.000 0.268 42 P C -0.398 176.962 177.300 0.101 0.000 1.208 42 P CA -0.426 62.726 63.100 0.088 0.000 0.777 42 P CB 0.480 32.249 31.700 0.116 0.000 0.875 43 L N 2.065 123.357 121.223 0.116 0.000 2.461 43 L HA 0.076 4.413 4.340 -0.004 0.000 0.272 43 L C 0.612 177.651 176.870 0.282 0.000 1.197 43 L CA 0.381 55.316 54.840 0.158 0.000 0.836 43 L CB -0.419 41.733 42.059 0.156 0.000 1.105 43 L HN 0.249 nan 8.230 nan 0.000 0.477 44 L N 2.504 123.840 121.223 0.189 0.000 2.464 44 L HA 0.072 4.409 4.340 -0.004 0.000 0.264 44 L C -0.216 176.721 176.870 0.112 0.000 1.199 44 L CA -0.534 54.400 54.840 0.157 0.000 0.818 44 L CB -0.005 42.090 42.059 0.060 0.000 1.102 44 L HN 0.436 nan 8.230 nan 0.000 0.473 45 Y N 4.041 124.180 120.300 -0.269 0.000 2.805 45 Y HA -0.141 4.408 4.550 -0.003 0.000 0.331 45 Y C 0.796 176.511 175.900 -0.308 0.000 1.241 45 Y CA -0.047 57.618 58.100 -0.725 0.000 1.546 45 Y CB -0.012 38.131 38.460 -0.528 0.000 1.248 45 Y HN 0.505 nan 8.280 nan 0.000 0.559 46 K N 2.554 122.536 120.400 -0.696 0.000 3.407 46 K HA -0.329 3.989 4.320 -0.004 0.000 0.312 46 K C 0.000 176.672 176.600 0.120 0.000 1.302 46 K CA 1.202 57.335 56.287 -0.257 0.000 0.931 46 K CB -1.363 30.899 32.500 -0.398 0.000 1.257 46 K HN 0.947 nan 8.250 nan 0.000 0.454 47 Q N 0.171 120.010 119.800 0.066 0.000 2.354 47 Q HA 0.418 4.756 4.340 -0.004 0.000 0.244 47 Q C -0.298 175.768 176.000 0.110 0.000 0.969 47 Q CA -0.380 55.411 55.803 -0.020 0.000 0.885 47 Q CB 0.500 29.225 28.738 -0.023 0.000 1.241 47 Q HN 0.160 nan 8.270 nan 0.000 0.461 48 F N 0.083 119.983 119.950 -0.084 0.000 2.576 48 F HA 0.757 5.282 4.527 -0.004 0.000 0.313 48 F C -1.439 174.249 175.800 -0.186 0.000 1.078 48 F CA -1.204 56.613 58.000 -0.306 0.000 0.921 48 F CB 1.226 39.842 39.000 -0.641 0.000 1.232 48 F HN 0.153 nan 8.300 nan 0.000 0.459 49 V N 2.950 122.801 119.914 -0.105 0.000 2.569 49 V HA 0.478 4.596 4.120 -0.004 0.000 0.301 49 V C -2.241 173.925 176.094 0.120 0.000 1.044 49 V CA -1.775 60.532 62.300 0.011 0.000 0.874 49 V CB 2.081 33.902 31.823 -0.003 0.000 1.002 49 V HN 0.701 nan 8.190 nan 0.000 0.424 50 P HA 0.148 nan 4.420 nan 0.000 0.273 50 P C 0.511 177.995 177.300 0.307 0.000 1.250 50 P CA -0.063 63.167 63.100 0.218 0.000 0.793 50 P CB 0.811 32.637 31.700 0.209 0.000 1.011 51 G N -0.046 108.849 108.800 0.159 0.000 3.197 51 G HA2 0.438 4.396 3.960 -0.004 0.000 0.257 51 G HA3 0.438 4.396 3.960 -0.004 0.000 0.257 51 G C -0.133 174.974 174.900 0.345 0.000 0.835 51 G CA -0.199 44.963 45.100 0.103 0.000 2.001 51 G HN 0.458 nan 8.290 nan 0.000 0.625 52 V N -2.309 117.955 119.914 0.584 0.000 3.120 52 V HA 0.626 4.743 4.120 -0.004 0.000 0.303 52 V C -2.881 173.338 176.094 0.209 0.000 1.238 52 V CA -2.988 59.515 62.300 0.338 0.000 1.008 52 V CB 2.112 34.044 31.823 0.183 0.000 1.064 52 V HN 0.054 nan 8.190 nan 0.000 0.434 53 P HA 0.128 nan 4.420 nan 0.000 0.267 53 P C 0.848 177.762 177.300 -0.642 0.000 1.200 53 P CA 0.252 63.136 63.100 -0.360 0.000 0.772 53 P CB 0.663 32.210 31.700 -0.254 0.000 0.855 54 E N 2.694 122.114 120.200 -1.300 0.000 2.130 54 E HA -0.248 4.100 4.350 -0.004 0.000 0.196 54 E C 0.870 177.070 176.600 -0.665 0.000 0.998 54 E CA 1.230 56.651 56.400 -1.630 0.000 0.806 54 E CB 0.050 28.579 29.700 -1.953 0.000 0.738 54 E HN 0.320 nan 8.360 nan 0.000 0.459 55 R N 0.449 120.687 120.500 -0.437 0.000 2.391 55 R HA 0.110 4.448 4.340 -0.004 0.000 0.249 55 R C -0.061 176.144 176.300 -0.158 0.000 0.957 55 R CA -0.087 55.875 56.100 -0.229 0.000 1.093 55 R CB 0.405 30.608 30.300 -0.162 0.000 1.156 55 R HN -0.017 nan 8.270 nan 0.000 0.526 56 T N 1.066 115.514 114.554 -0.176 0.000 2.930 56 T HA 0.030 4.378 4.350 -0.004 0.000 0.306 56 T C 1.623 176.290 174.700 -0.056 0.000 1.045 56 T CA -0.034 62.010 62.100 -0.093 0.000 1.134 56 T CB 0.978 69.802 68.868 -0.073 0.000 0.961 56 T HN 0.160 nan 8.240 nan 0.000 0.545 57 L N 2.485 123.692 121.223 -0.026 0.000 2.131 57 L HA -0.039 4.299 4.340 -0.004 0.000 0.210 57 L C 2.753 179.630 176.870 0.010 0.000 1.092 57 L CA 1.249 56.084 54.840 -0.008 0.000 0.759 57 L CB -0.628 41.430 42.059 -0.002 0.000 0.903 57 L HN 0.901 nan 8.230 nan 0.000 0.435 58 G N -0.764 108.048 108.800 0.021 0.000 2.448 58 G HA2 -0.079 3.878 3.960 -0.004 0.000 0.219 58 G HA3 -0.079 3.878 3.960 -0.004 0.000 0.219 58 G C 1.219 176.163 174.900 0.072 0.000 1.127 58 G CA 0.829 45.957 45.100 0.046 0.000 0.766 58 G HN 0.482 nan 8.290 nan 0.000 0.552 59 A N 0.102 122.957 122.820 0.058 0.000 3.909 59 A HA 0.565 4.883 4.320 -0.004 0.000 0.180 59 A C 2.139 179.772 177.584 0.082 0.000 1.812 59 A CA 1.086 53.185 52.037 0.104 0.000 1.557 59 A CB -0.398 18.605 19.000 0.005 0.000 1.216 59 A HN 0.129 nan 8.150 nan 0.000 0.386 60 S N -1.040 114.675 115.700 0.025 0.000 2.517 60 S HA 0.448 4.916 4.470 -0.004 0.000 0.214 60 S C 0.776 175.375 174.600 -0.002 0.000 0.991 60 S CA 0.789 59.016 58.200 0.046 0.000 0.906 60 S CB -0.119 63.127 63.200 0.076 0.000 0.789 60 S HN 1.896 nan 8.310 nan 0.000 0.513 61 G N 2.004 110.780 108.800 -0.040 0.000 2.757 61 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.638 61 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.638 61 G C -3.442 171.431 174.900 -0.046 0.000 1.344 61 G CA -1.276 43.804 45.100 -0.033 0.000 0.855 61 G HN 0.142 nan 8.290 nan 0.000 0.537 62 P HA 0.501 nan 4.420 nan 0.000 0.272 62 P C 0.284 177.576 177.300 -0.012 0.000 1.230 62 P CA 0.536 63.618 63.100 -0.030 0.000 0.788 62 P CB 0.688 32.377 31.700 -0.019 0.000 0.949 63 A N 1.907 124.724 122.820 -0.006 0.000 2.425 63 A HA 0.111 4.429 4.320 -0.004 0.000 0.249 63 A C 0.800 178.397 177.584 0.022 0.000 1.084 63 A CA 0.012 52.063 52.037 0.022 0.000 0.781 63 A CB -0.245 18.778 19.000 0.038 0.000 1.019 63 A HN 0.609 nan 8.150 nan 0.000 0.490 64 E N 1.078 121.298 120.200 0.034 0.000 2.526 64 E HA 0.381 4.729 4.350 -0.004 0.000 0.208 64 E C 0.616 177.236 176.600 0.033 0.000 0.997 64 E CA 0.472 56.889 56.400 0.027 0.000 0.961 64 E CB 0.485 30.200 29.700 0.026 0.000 1.030 64 E HN 1.206 nan 8.360 nan 0.000 0.483 65 G N 1.980 110.808 108.800 0.047 0.000 2.428 65 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.681 65 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.681 65 G C -1.004 173.940 174.900 0.073 0.000 1.340 65 G CA -1.038 44.084 45.100 0.037 0.000 0.915 65 G HN 0.095 nan 8.290 nan 0.000 0.645 66 R N -0.200 120.315 120.500 0.025 0.000 2.484 66 R HA 0.393 4.731 4.340 -0.004 0.000 0.293 66 R C 0.258 176.648 176.300 0.151 0.000 1.023 66 R CA -0.186 55.946 56.100 0.053 0.000 1.037 66 R CB 0.368 30.543 30.300 -0.207 0.000 0.951 66 R HN 0.473 nan 8.270 nan 0.000 0.418 67 V N 4.756 124.862 119.914 0.319 0.000 2.364 67 V HA 0.404 4.522 4.120 -0.004 0.000 0.272 67 V C 0.162 176.566 176.094 0.517 0.000 1.036 67 V CA -0.475 62.035 62.300 0.351 0.000 0.880 67 V CB 1.026 33.039 31.823 0.317 0.000 0.991 67 V HN 0.903 nan 8.190 nan 0.000 0.460 68 A N 5.279 128.283 122.820 0.307 0.000 2.304 68 A HA 0.632 4.950 4.320 -0.004 0.000 0.323 68 A C 0.339 177.954 177.584 0.052 0.000 1.195 68 A CA -0.819 51.356 52.037 0.230 0.000 0.826 68 A CB 0.469 19.514 19.000 0.075 0.000 1.184 68 A HN 0.893 nan 8.150 nan 0.000 0.496 69 R N 1.419 121.862 120.500 -0.095 0.000 2.504 69 R HA 0.168 4.506 4.340 -0.004 0.000 0.302 69 R C 1.142 177.132 176.300 -0.517 0.000 0.893 69 R CA 1.954 57.535 56.100 -0.865 0.000 1.138 69 R CB -0.288 29.757 30.300 -0.426 0.000 0.880 69 R HN 1.892 nan 8.270 nan 0.000 0.415 70 G N 2.339 110.832 108.800 -0.512 0.000 2.184 70 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.206 70 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.206 70 G C -0.103 174.821 174.900 0.041 0.000 0.995 70 G CA 0.105 45.151 45.100 -0.091 0.000 0.651 70 G HN 0.870 nan 8.290 nan 0.000 0.511 71 S N -0.353 115.401 115.700 0.090 0.000 2.707 71 S HA 0.702 5.169 4.470 -0.004 0.000 0.276 71 S C 1.132 175.816 174.600 0.139 0.000 1.179 71 S CA 0.166 58.431 58.200 0.109 0.000 0.992 71 S CB 1.872 65.135 63.200 0.105 0.000 1.030 71 S HN 0.079 nan 8.310 nan 0.000 0.554 72 E N 1.222 121.471 120.200 0.082 0.000 2.033 72 E HA -0.167 4.181 4.350 -0.004 0.000 0.199 72 E C 2.119 178.746 176.600 0.045 0.000 1.011 72 E CA 1.422 57.854 56.400 0.054 0.000 0.815 72 E CB -0.364 29.354 29.700 0.031 0.000 0.755 72 E HN 0.627 nan 8.360 nan 0.000 0.451 73 R N -0.307 120.225 120.500 0.053 0.000 2.193 73 R HA -0.115 4.223 4.340 -0.004 0.000 0.229 73 R C 2.252 178.550 176.300 -0.004 0.000 1.110 73 R CA 0.880 56.993 56.100 0.021 0.000 0.988 73 R CB -0.356 29.967 30.300 0.038 0.000 0.871 73 R HN 0.141 nan 8.270 nan 0.000 0.458 74 F N 1.361 121.250 119.950 -0.103 0.000 2.146 74 F HA -0.076 4.448 4.527 -0.004 0.000 0.298 74 F C 2.088 177.776 175.800 -0.186 0.000 1.096 74 F CA 1.234 59.114 58.000 -0.200 0.000 1.275 74 F CB -0.017 38.903 39.000 -0.133 0.000 1.008 74 F HN -0.264 nan 8.300 nan 0.000 0.480 75 R N 0.207 120.620 120.500 -0.146 0.000 2.357 75 R HA -0.073 4.265 4.340 -0.004 0.000 0.202 75 R C 0.658 176.825 176.300 -0.221 0.000 1.047 75 R CA 1.074 57.051 56.100 -0.204 0.000 1.034 75 R CB -0.327 29.960 30.300 -0.021 0.000 0.875 75 R HN 0.268 nan 8.270 nan 0.000 0.473 76 D N -0.531 119.738 120.400 -0.218 0.000 2.398 76 D HA 0.067 4.705 4.640 -0.004 0.000 0.210 76 D C -0.167 175.993 176.300 -0.234 0.000 1.094 76 D CA 0.142 54.035 54.000 -0.178 0.000 0.839 76 D CB 0.465 41.199 40.800 -0.110 0.000 0.963 76 D HN 0.182 nan 8.370 nan 0.000 0.506 77 L N 1.234 122.232 121.223 -0.374 0.000 2.350 77 L HA 0.319 4.657 4.340 -0.004 0.000 0.275 77 L C 0.060 176.719 176.870 -0.352 0.000 1.099 77 L CA -0.603 54.004 54.840 -0.389 0.000 0.808 77 L CB 1.627 43.340 42.059 -0.576 0.000 1.149 77 L HN -0.317 nan 8.230 nan 0.000 0.442 78 V N 2.550 122.311 119.914 -0.256 0.000 2.581 78 V HA 0.430 4.548 4.120 -0.004 0.000 0.303 78 V C -2.285 173.657 176.094 -0.254 0.000 1.041 78 V CA -1.984 60.184 62.300 -0.219 0.000 0.907 78 V CB 1.599 33.334 31.823 -0.147 0.000 0.994 78 V HN 0.617 nan 8.190 nan 0.000 0.442 79 P HA 0.210 nan 4.420 nan 0.000 0.287 79 P C -0.888 176.028 177.300 -0.641 0.000 1.281 79 P CA -0.334 62.459 63.100 -0.512 0.000 0.781 79 P CB 0.661 31.991 31.700 -0.616 0.000 0.903 80 N N 2.986 121.366 118.700 -0.533 0.000 2.420 80 N HA 0.084 4.822 4.740 -0.004 0.000 0.249 80 N C -0.704 174.527 175.510 -0.465 0.000 1.033 80 N CA -0.223 52.627 53.050 -0.333 0.000 0.944 80 N CB -0.048 38.421 38.487 -0.030 0.000 1.113 80 N HN 0.248 nan 8.380 nan 0.000 0.502 81 Y N 1.324 121.588 120.300 -0.060 0.000 2.708 81 Y HA 0.241 4.789 4.550 -0.004 0.000 0.287 81 Y C 0.822 176.757 175.900 0.058 0.000 1.145 81 Y CA -0.825 57.240 58.100 -0.059 0.000 1.249 81 Y CB -0.552 37.876 38.460 -0.054 0.000 1.152 81 Y HN 0.457 nan 8.280 nan 0.000 0.532 82 N N 3.417 122.263 118.700 0.243 0.000 2.411 82 N HA -0.043 4.695 4.740 -0.004 0.000 0.265 82 N C -1.621 174.048 175.510 0.266 0.000 1.266 82 N CA -0.797 52.392 53.050 0.231 0.000 0.889 82 N CB 1.115 39.730 38.487 0.212 0.000 1.069 82 N HN 0.126 nan 8.380 nan 0.000 0.476 83 P HA 0.023 nan 4.420 nan 0.000 0.236 83 P C 0.008 177.384 177.300 0.128 0.000 1.177 83 P CA 0.550 63.745 63.100 0.159 0.000 0.773 83 P CB 0.506 32.270 31.700 0.106 0.000 0.878 84 D N -0.102 120.364 120.400 0.110 0.000 2.363 84 D HA 0.091 4.729 4.640 -0.004 0.000 0.220 84 D C 0.820 177.146 176.300 0.043 0.000 0.994 84 D CA 0.502 54.545 54.000 0.072 0.000 0.890 84 D CB 0.047 40.883 40.800 0.061 0.000 0.906 84 D HN 0.302 nan 8.370 nan 0.000 0.530 85 I N 1.658 122.261 120.570 0.055 0.000 2.354 85 I HA 0.147 4.315 4.170 -0.004 0.000 0.292 85 I C -0.028 176.012 176.117 -0.129 0.000 0.989 85 I CA -0.775 60.443 61.300 -0.137 0.000 1.188 85 I CB 2.044 39.836 38.000 -0.347 0.000 1.342 85 I HN -0.313 nan 8.210 nan 0.000 0.457 86 I N 6.604 127.065 120.570 -0.182 0.000 2.352 86 I HA 0.243 4.411 4.170 -0.004 0.000 0.290 86 I C -0.216 175.764 176.117 -0.228 0.000 1.036 86 I CA 0.094 61.352 61.300 -0.071 0.000 1.336 86 I CB 0.081 38.061 38.000 -0.033 0.000 1.407 86 I HN 0.336 nan 8.210 nan 0.000 0.497 87 F N 5.567 125.536 119.950 0.031 0.000 2.458 87 F HA 0.450 4.975 4.527 -0.003 0.000 0.330 87 F C 0.886 176.700 175.800 0.023 0.000 1.082 87 F CA -0.715 57.302 58.000 0.028 0.000 0.995 87 F CB 1.508 40.532 39.000 0.041 0.000 1.170 87 F HN 0.317 nan 8.300 nan 0.000 0.478 95 A N 1.336 124.276 122.820 0.200 0.000 1.917 95 A HA -0.084 4.234 4.320 -0.004 0.000 0.219 95 A C 2.132 179.903 177.584 0.313 0.000 1.182 95 A CA 2.400 54.648 52.037 0.352 0.000 0.633 95 A CB -0.263 18.878 19.000 0.235 0.000 0.819 95 A HN 0.544 nan 8.150 nan 0.000 0.448 96 D N -0.711 119.816 120.400 0.211 0.000 2.350 96 D HA -0.140 4.497 4.640 -0.004 0.000 0.216 96 D C 1.698 178.131 176.300 0.221 0.000 0.968 96 D CA 0.837 54.980 54.000 0.237 0.000 0.894 96 D CB -0.508 40.442 40.800 0.249 0.000 0.909 96 D HN 0.530 nan 8.370 nan 0.000 0.520 97 R N -0.442 120.061 120.500 0.005 0.000 2.200 97 R HA 0.231 4.569 4.340 -0.004 0.000 0.208 97 R C 0.554 176.768 176.300 -0.143 0.000 1.033 97 R CA -0.037 55.913 56.100 -0.249 0.000 1.000 97 R CB 0.161 30.133 30.300 -0.546 0.000 0.906 97 R HN 0.194 nan 8.270 nan 0.000 0.462 98 L N 2.911 124.115 121.223 -0.031 0.000 2.315 98 L HA 0.275 4.613 4.340 -0.004 0.000 0.283 98 L C 0.194 177.021 176.870 -0.072 0.000 1.089 98 L CA 0.040 54.812 54.840 -0.113 0.000 0.833 98 L CB 0.784 42.747 42.059 -0.160 0.000 1.170 98 L HN 0.086 nan 8.230 nan 0.000 0.442 99 M N 1.067 120.595 119.600 -0.120 0.000 2.716 99 M HA 0.597 5.074 4.480 -0.004 0.000 0.278 99 M C -0.297 175.937 176.300 -0.111 0.000 1.281 99 M CA -0.870 54.389 55.300 -0.067 0.000 0.814 99 M CB 2.037 34.645 32.600 0.013 0.000 1.719 99 M HN 0.366 nan 8.290 nan 0.000 0.457 100 T N -2.355 112.157 114.554 -0.071 0.000 2.816 100 T HA 0.260 4.608 4.350 -0.004 0.000 0.282 100 T C 0.722 175.387 174.700 -0.059 0.000 0.993 100 T CA 0.012 62.067 62.100 -0.075 0.000 0.994 100 T CB 1.533 70.373 68.868 -0.046 0.000 1.025 100 T HN 0.867 nan 8.240 nan 0.000 0.529 101 E N 0.418 120.581 120.200 -0.062 0.000 2.077 101 E HA -0.142 4.205 4.350 -0.004 0.000 0.193 101 E C 2.338 178.907 176.600 -0.051 0.000 0.989 101 E CA 1.431 57.797 56.400 -0.055 0.000 0.800 101 E CB -0.287 29.380 29.700 -0.054 0.000 0.746 101 E HN 0.726 nan 8.360 nan 0.000 0.452 102 R N -0.320 120.150 120.500 -0.049 0.000 2.083 102 R HA -0.179 4.159 4.340 -0.004 0.000 0.237 102 R C 2.539 178.788 176.300 -0.084 0.000 1.137 102 R CA 1.805 57.867 56.100 -0.064 0.000 0.951 102 R CB -1.083 29.189 30.300 -0.047 0.000 0.851 102 R HN 0.426 nan 8.270 nan 0.000 0.434 103 C N 1.159 120.439 119.300 -0.034 0.000 2.413 103 C HA -0.118 4.340 4.460 -0.004 0.000 0.277 103 C C 2.768 177.767 174.990 0.016 0.000 1.228 103 C CA 1.561 60.592 59.018 0.021 0.000 1.731 103 C CB -0.913 26.872 27.740 0.076 0.000 2.042 103 C HN 0.670 nan 8.230 nan 0.000 0.468 104 K N 0.278 120.680 120.400 0.003 0.000 2.074 104 K HA -0.208 4.110 4.320 -0.004 0.000 0.209 104 K C 1.971 178.561 176.600 -0.016 0.000 1.048 104 K CA 2.050 58.342 56.287 0.009 0.000 0.926 104 K CB -0.350 32.140 32.500 -0.017 0.000 0.713 104 K HN 0.537 nan 8.250 nan 0.000 0.444 105 E N 0.532 120.695 120.200 -0.061 0.000 2.058 105 E HA -0.194 4.153 4.350 -0.004 0.000 0.194 105 E C 2.256 178.777 176.600 -0.130 0.000 0.997 105 E CA 1.361 57.712 56.400 -0.083 0.000 0.801 105 E CB -0.112 29.529 29.700 -0.098 0.000 0.746 105 E HN 0.279 nan 8.360 nan 0.000 0.450 106 R N 0.388 120.730 120.500 -0.263 0.000 2.090 106 R HA -0.022 4.315 4.340 -0.004 0.000 0.228 106 R C 2.356 178.522 176.300 -0.223 0.000 1.110 106 R CA 0.400 56.201 56.100 -0.499 0.000 0.973 106 R CB -0.776 28.721 30.300 -1.339 0.000 0.869 106 R HN 0.044 nan 8.270 nan 0.000 0.440 107 V N 1.104 121.046 119.914 0.047 0.000 2.358 107 V HA -0.217 3.900 4.120 -0.004 0.000 0.246 107 V C 1.234 177.400 176.094 0.122 0.000 1.047 107 V CA 1.810 64.270 62.300 0.267 0.000 1.035 107 V CB -0.313 31.672 31.823 0.271 0.000 0.658 107 V HN 0.330 nan 8.190 nan 0.000 0.452 108 N N 0.911 119.650 118.700 0.066 0.000 2.120 108 N HA -0.099 4.639 4.740 -0.004 0.000 0.188 108 N C 1.842 177.372 175.510 0.032 0.000 1.024 108 N CA 1.735 54.814 53.050 0.050 0.000 0.852 108 N CB -0.674 37.834 38.487 0.035 0.000 1.003 108 N HN 0.568 nan 8.380 nan 0.000 0.424 109 A N 0.733 123.557 122.820 0.007 0.000 1.902 109 A HA -0.088 4.230 4.320 -0.004 0.000 0.217 109 A C 2.199 179.801 177.584 0.030 0.000 1.181 109 A CA 1.042 53.079 52.037 -0.001 0.000 0.623 109 A CB -0.711 18.264 19.000 -0.041 0.000 0.818 109 A HN 0.252 nan 8.150 nan 0.000 0.443 110 L N -0.407 120.862 121.223 0.077 0.000 2.141 110 L HA 0.042 4.380 4.340 -0.004 0.000 0.209 110 L C 2.626 179.543 176.870 0.077 0.000 1.094 110 L CA 1.863 56.770 54.840 0.113 0.000 0.763 110 L CB -0.774 41.428 42.059 0.238 0.000 0.908 110 L HN 0.344 nan 8.230 nan 0.000 0.437 111 A N 0.115 122.975 122.820 0.066 0.000 1.892 111 A HA -0.243 4.075 4.320 -0.004 0.000 0.218 111 A C 2.264 179.874 177.584 0.043 0.000 1.188 111 A CA 2.361 54.427 52.037 0.047 0.000 0.631 111 A CB -0.958 18.067 19.000 0.042 0.000 0.822 111 A HN 0.502 nan 8.150 nan 0.000 0.447 112 I N -0.298 120.292 120.570 0.034 0.000 2.163 112 I HA -0.322 3.846 4.170 -0.004 0.000 0.243 112 I C 2.997 179.118 176.117 0.007 0.000 1.085 112 I CA 1.154 62.466 61.300 0.020 0.000 1.347 112 I CB -0.442 37.564 38.000 0.010 0.000 1.044 112 I HN 0.384 nan 8.210 nan 0.000 0.408 113 A N 0.516 123.338 122.820 0.003 0.000 1.865 113 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 113 A C 2.451 180.006 177.584 -0.048 0.000 1.191 113 A CA 1.926 53.945 52.037 -0.031 0.000 0.623 113 A CB -1.093 17.894 19.000 -0.021 0.000 0.826 113 A HN 0.229 nan 8.150 nan 0.000 0.444 114 V N -0.290 119.640 119.914 0.027 0.000 2.324 114 V HA -0.359 3.758 4.120 -0.004 0.000 0.250 114 V C 2.653 178.822 176.094 0.124 0.000 1.060 114 V CA 2.473 64.848 62.300 0.125 0.000 1.042 114 V CB -0.674 31.283 31.823 0.223 0.000 0.650 114 V HN 0.592 nan 8.190 nan 0.000 0.450 115 M N -0.247 119.399 119.600 0.077 0.000 2.132 115 M HA -0.150 4.328 4.480 -0.004 0.000 0.263 115 M C 2.137 178.450 176.300 0.022 0.000 1.065 115 M CA 1.699 57.040 55.300 0.068 0.000 1.122 115 M CB -0.497 32.133 32.600 0.049 0.000 1.365 115 M HN 0.371 nan 8.290 nan 0.000 0.411 116 N N 0.083 118.767 118.700 -0.027 0.000 2.166 116 N HA -0.169 4.568 4.740 -0.004 0.000 0.186 116 N C 1.545 176.973 175.510 -0.136 0.000 1.019 116 N CA 1.347 54.358 53.050 -0.064 0.000 0.856 116 N CB -0.303 38.142 38.487 -0.070 0.000 0.993 116 N HN 0.291 nan 8.380 nan 0.000 0.426 117 M N -0.655 118.794 119.600 -0.251 0.000 2.098 117 M HA 0.001 4.479 4.480 -0.004 0.000 0.262 117 M C -0.399 175.572 176.300 -0.548 0.000 1.072 117 M CA 1.165 56.123 55.300 -0.570 0.000 1.133 117 M CB 0.182 32.137 32.600 -1.074 0.000 1.344 117 M HN 0.027 nan 8.290 nan 0.000 0.414 118 W N 1.856 123.160 121.300 0.006 0.000 2.413 118 W HA 0.393 5.051 4.660 -0.004 0.000 0.308 118 W C -2.483 174.040 176.519 0.006 0.000 0.997 118 W CA -2.715 54.634 57.345 0.006 0.000 1.447 118 W CB -0.462 29.003 29.460 0.008 0.000 1.263 118 W HN 0.046 nan 8.180 nan 0.000 0.416 119 P HA 0.011 nan 4.420 nan 0.000 0.260 119 P C 1.064 178.434 177.300 0.116 0.000 1.172 119 P CA 2.073 65.240 63.100 0.110 0.000 0.760 119 P CB 0.519 32.265 31.700 0.077 0.000 0.773 120 G N 1.526 110.381 108.800 0.092 0.000 2.358 120 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.224 120 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.224 120 G C 0.144 175.089 174.900 0.076 0.000 1.073 120 G CA -0.069 45.073 45.100 0.071 0.000 0.635 120 G HN 0.549 nan 8.290 nan 0.000 0.509 121 V N 2.037 122.019 119.914 0.113 0.000 2.775 121 V HA 0.652 4.770 4.120 -0.004 0.000 0.299 121 V C 0.818 176.984 176.094 0.120 0.000 1.062 121 V CA 0.080 62.442 62.300 0.103 0.000 1.063 121 V CB 1.400 33.290 31.823 0.113 0.000 0.994 121 V HN 0.511 nan 8.190 nan 0.000 0.483 122 R N 1.981 122.527 120.500 0.077 0.000 2.795 122 R HA 0.519 4.856 4.340 -0.004 0.000 0.275 122 R C -1.225 175.095 176.300 0.033 0.000 0.981 122 R CA -1.145 54.993 56.100 0.063 0.000 0.917 122 R CB 1.947 32.268 30.300 0.036 0.000 1.202 122 R HN 0.553 nan 8.270 nan 0.000 0.469 123 L N 2.181 123.418 121.223 0.022 0.000 2.525 123 L HA 0.135 4.472 4.340 -0.004 0.000 0.278 123 L C -0.180 176.620 176.870 -0.117 0.000 1.218 123 L CA 0.957 55.776 54.840 -0.034 0.000 0.878 123 L CB 0.175 42.214 42.059 -0.034 0.000 1.127 123 L HN 0.539 nan 8.230 nan 0.000 0.492 124 R N 3.839 124.252 120.500 -0.146 0.000 2.513 124 R HA 0.676 5.014 4.340 -0.004 0.000 0.301 124 R C -1.918 174.249 176.300 -0.223 0.000 0.968 124 R CA -0.736 55.253 56.100 -0.185 0.000 0.872 124 R CB 1.584 31.817 30.300 -0.112 0.000 1.177 124 R HN 0.523 nan 8.270 nan 0.000 0.444 125 V N 4.290 124.027 119.914 -0.295 0.000 2.384 125 V HA 0.235 4.353 4.120 -0.004 0.000 0.287 125 V C 0.954 176.984 176.094 -0.107 0.000 1.020 125 V CA -0.266 61.896 62.300 -0.231 0.000 0.850 125 V CB 1.566 33.181 31.823 -0.347 0.000 0.987 125 V HN 1.072 nan 8.190 nan 0.000 0.436 126 T N 0.881 115.382 114.554 -0.089 0.000 3.023 126 T HA 0.253 4.600 4.350 -0.004 0.000 0.249 126 T C 0.364 175.036 174.700 -0.047 0.000 1.050 126 T CA 0.163 62.219 62.100 -0.073 0.000 1.088 126 T CB 0.472 69.260 68.868 -0.133 0.000 0.946 126 T HN 0.533 nan 8.240 nan 0.000 0.480 127 E N -0.694 119.490 120.200 -0.026 0.000 2.347 127 E HA 0.597 4.945 4.350 -0.004 0.000 0.285 127 E C -0.101 176.585 176.600 0.143 0.000 0.925 127 E CA -0.341 56.073 56.400 0.023 0.000 0.779 127 E CB 1.306 30.955 29.700 -0.085 0.000 1.233 127 E HN 0.166 nan 8.360 nan 0.000 0.414 128 G N 2.493 111.417 108.800 0.205 0.000 3.054 128 G HA2 0.152 4.110 3.960 -0.004 0.000 0.201 128 G HA3 0.152 4.110 3.960 -0.004 0.000 0.201 128 G C -1.071 174.036 174.900 0.344 0.000 1.694 128 G CA -0.431 44.837 45.100 0.280 0.000 0.742 128 G HN 0.469 nan 8.290 nan 0.000 0.790 129 W N 2.498 123.872 121.300 0.123 0.000 2.253 129 W HA 0.544 5.202 4.660 -0.004 0.000 0.322 129 W C -0.988 175.601 176.519 0.116 0.000 1.342 129 W CA -0.674 56.738 57.345 0.112 0.000 1.218 129 W CB 0.909 30.442 29.460 0.122 0.000 1.205 129 W HN 0.223 nan 8.180 nan 0.000 0.551 130 D N 4.255 124.367 120.400 -0.480 0.000 2.344 130 D HA 0.091 4.729 4.640 -0.004 0.000 0.239 130 D C 0.747 176.535 176.300 -0.853 0.000 1.064 130 D CA -0.244 53.444 54.000 -0.520 0.000 0.829 130 D CB 1.244 41.884 40.800 -0.267 0.000 1.129 130 D HN 0.658 nan 8.370 nan 0.000 0.506 131 E N 1.845 121.522 120.200 -0.872 0.000 2.431 131 E HA 0.035 4.383 4.350 -0.004 0.000 0.200 131 E C -0.256 176.196 176.600 -0.246 0.000 0.995 131 E CA -0.069 55.938 56.400 -0.656 0.000 0.915 131 E CB 0.304 29.547 29.700 -0.761 0.000 0.930 131 E HN 0.201 nan 8.360 nan 0.000 0.496 132 D N 1.606 121.886 120.400 -0.199 0.000 2.722 132 D HA 0.149 4.787 4.640 -0.004 0.000 0.239 132 D C 0.242 176.264 176.300 -0.464 0.000 1.249 132 D CA 0.284 54.141 54.000 -0.238 0.000 0.830 132 D CB 0.405 41.127 40.800 -0.131 0.000 1.025 132 D HN 0.328 nan 8.370 nan 0.000 0.486 133 G N 1.985 110.709 108.800 -0.126 0.000 2.334 133 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.279 133 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.279 133 G C 0.419 175.178 174.900 -0.235 0.000 0.918 133 G CA 0.091 45.192 45.100 0.002 0.000 1.314 133 G HN 0.512 nan 8.290 nan 0.000 0.463 134 H N -0.469 118.634 119.070 0.056 0.000 2.581 134 H HA 0.239 4.793 4.556 -0.004 0.000 0.275 134 H C 0.573 175.687 175.328 -0.356 0.000 1.126 134 H CA 0.120 56.079 56.048 -0.148 0.000 1.097 134 H CB 0.708 30.322 29.762 -0.246 0.000 1.626 134 H HN 0.736 nan 8.280 nan 0.000 0.565 135 H N -0.444 118.644 119.070 0.030 0.000 2.865 135 H HA 0.567 5.121 4.556 -0.004 0.000 0.372 135 H C -0.070 175.368 175.328 0.183 0.000 1.173 135 H CA -0.392 55.636 56.048 -0.034 0.000 1.147 135 H CB 1.669 31.185 29.762 -0.411 0.000 1.805 135 H HN 0.265 nan 8.280 nan 0.000 0.553 136 A N 1.185 124.167 122.820 0.270 0.000 2.346 136 A HA 0.083 4.401 4.320 -0.004 0.000 0.255 136 A C 0.202 177.956 177.584 0.284 0.000 1.113 136 A CA -0.334 51.832 52.037 0.215 0.000 0.798 136 A CB 0.101 19.186 19.000 0.143 0.000 1.073 136 A HN 0.767 nan 8.150 nan 0.000 0.502 137 Q N -0.530 119.372 119.800 0.170 0.000 2.364 137 Q HA 0.189 4.526 4.340 -0.004 0.000 0.267 137 Q C -0.635 175.447 176.000 0.137 0.000 0.999 137 Q CA 0.643 56.525 55.803 0.131 0.000 0.886 137 Q CB 0.212 28.984 28.738 0.058 0.000 1.243 137 Q HN 0.708 nan 8.270 nan 0.000 0.415 138 D N 0.698 121.181 120.400 0.140 0.000 3.079 138 D HA -0.172 4.466 4.640 -0.004 0.000 0.214 138 D C -0.514 175.880 176.300 0.158 0.000 1.145 138 D CA 1.301 55.372 54.000 0.118 0.000 0.958 138 D CB -1.432 39.395 40.800 0.044 0.000 1.117 138 D HN 0.434 nan 8.370 nan 0.000 0.416 139 S N -0.402 115.458 115.700 0.266 0.000 2.549 139 S HA 0.183 4.650 4.470 -0.004 0.000 0.286 139 S C 1.594 176.307 174.600 0.188 0.000 1.314 139 S CA -0.384 57.942 58.200 0.209 0.000 1.062 139 S CB 0.477 63.774 63.200 0.162 0.000 0.865 139 S HN 0.282 nan 8.310 nan 0.000 0.498 140 L N 4.868 126.154 121.223 0.105 0.000 2.610 140 L HA 0.048 4.385 4.340 -0.004 0.000 0.232 140 L C 1.827 178.676 176.870 -0.034 0.000 1.149 140 L CA 0.297 55.172 54.840 0.058 0.000 0.872 140 L CB -0.488 41.594 42.059 0.039 0.000 0.992 140 L HN 0.779 nan 8.230 nan 0.000 0.447 141 H N -1.180 117.838 119.070 -0.086 0.000 2.524 141 H HA -0.084 4.470 4.556 -0.004 0.000 0.282 141 H C 1.367 176.627 175.328 -0.112 0.000 1.016 141 H CA 1.148 57.055 56.048 -0.235 0.000 1.270 141 H CB 0.211 29.506 29.762 -0.779 0.000 1.394 141 H HN 0.343 nan 8.280 nan 0.000 0.568 142 Y N 0.760 121.154 120.300 0.156 0.000 2.578 142 Y HA 0.004 4.552 4.550 -0.004 0.000 0.297 142 Y C 1.263 177.402 175.900 0.397 0.000 1.176 142 Y CA 0.508 58.734 58.100 0.209 0.000 1.315 142 Y CB 0.416 38.959 38.460 0.138 0.000 1.031 142 Y HN 0.250 nan 8.280 nan 0.000 0.524 143 E N -1.776 118.693 120.200 0.448 0.000 2.715 143 E HA 0.244 4.592 4.350 -0.004 0.000 0.224 143 E C 1.243 177.938 176.600 0.159 0.000 0.962 143 E CA 0.385 56.957 56.400 0.287 0.000 1.145 143 E CB 0.859 30.668 29.700 0.183 0.000 1.083 143 E HN 0.287 nan 8.360 nan 0.000 0.506 144 G N 2.431 111.357 108.800 0.210 0.000 2.143 144 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.248 144 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.248 144 G C 0.835 175.766 174.900 0.051 0.000 0.991 144 G CA 0.340 45.482 45.100 0.069 0.000 0.689 144 G HN 0.211 nan 8.290 nan 0.000 0.522 145 R N -0.501 120.030 120.500 0.051 0.000 2.437 145 R HA 0.557 4.895 4.340 -0.004 0.000 0.257 145 R C 0.760 177.042 176.300 -0.030 0.000 0.927 145 R CA 0.745 56.861 56.100 0.028 0.000 1.078 145 R CB 0.933 31.258 30.300 0.041 0.000 1.161 145 R HN 0.683 nan 8.270 nan 0.000 0.529 146 A N 1.165 123.888 122.820 -0.161 0.000 2.475 146 A HA 0.757 5.075 4.320 -0.004 0.000 0.301 146 A C -1.178 176.172 177.584 -0.390 0.000 1.059 146 A CA -0.570 51.204 52.037 -0.439 0.000 0.710 146 A CB 1.528 20.002 19.000 -0.876 0.000 1.288 146 A HN 0.099 nan 8.150 nan 0.000 0.408 147 L N 1.489 122.492 121.223 -0.367 0.000 2.455 147 L HA 0.438 4.776 4.340 -0.004 0.000 0.264 147 L C -1.411 175.381 176.870 -0.129 0.000 0.968 147 L CA -0.925 53.836 54.840 -0.133 0.000 0.827 147 L CB 2.483 44.475 42.059 -0.112 0.000 1.317 147 L HN 0.602 nan 8.230 nan 0.000 0.407 148 D N 3.884 124.307 120.400 0.039 0.000 2.198 148 D HA 0.630 5.268 4.640 -0.004 0.000 0.245 148 D C -0.484 175.759 176.300 -0.094 0.000 1.079 148 D CA 0.017 54.024 54.000 0.011 0.000 0.854 148 D CB 2.340 43.056 40.800 -0.139 0.000 1.148 148 D HN 0.411 nan 8.370 nan 0.000 0.456 149 I N -1.444 119.058 120.570 -0.113 0.000 2.828 149 I HA 0.702 4.870 4.170 -0.004 0.000 0.302 149 I C -0.154 175.788 176.117 -0.292 0.000 1.101 149 I CA -0.732 60.450 61.300 -0.196 0.000 1.031 149 I CB 2.505 40.373 38.000 -0.220 0.000 1.231 149 I HN 0.259 nan 8.210 nan 0.000 0.427 150 T N -0.257 114.108 114.554 -0.315 0.000 2.716 150 T HA 0.640 4.988 4.350 -0.004 0.000 0.286 150 T C -0.040 174.509 174.700 -0.251 0.000 1.052 150 T CA -0.369 61.438 62.100 -0.487 0.000 1.024 150 T CB 1.452 70.138 68.868 -0.303 0.000 1.349 150 T HN 0.874 nan 8.240 nan 0.000 0.525 151 T N -0.957 113.530 114.554 -0.112 0.000 2.922 151 T HA 0.416 4.764 4.350 -0.004 0.000 0.285 151 T C 1.662 176.347 174.700 -0.025 0.000 1.005 151 T CA -0.035 62.038 62.100 -0.044 0.000 1.061 151 T CB 1.123 69.928 68.868 -0.105 0.000 1.007 151 T HN 0.988 nan 8.240 nan 0.000 0.502 152 S N 1.143 116.826 115.700 -0.029 0.000 2.402 152 S HA -0.221 4.247 4.470 -0.004 0.000 0.233 152 S C 1.407 175.997 174.600 -0.016 0.000 1.030 152 S CA 1.431 59.619 58.200 -0.019 0.000 1.003 152 S CB -0.774 62.422 63.200 -0.006 0.000 0.813 152 S HN 0.926 nan 8.310 nan 0.000 0.477 153 D N 0.787 121.167 120.400 -0.034 0.000 2.347 153 D HA -0.022 4.616 4.640 -0.004 0.000 0.213 153 D C 0.776 177.055 176.300 -0.034 0.000 0.985 153 D CA 0.141 54.114 54.000 -0.044 0.000 0.879 153 D CB -0.740 40.011 40.800 -0.081 0.000 0.919 153 D HN 0.487 nan 8.370 nan 0.000 0.526 154 R N -0.226 120.281 120.500 0.012 0.000 3.651 154 R HA -0.166 4.172 4.340 -0.004 0.000 0.292 154 R C -0.786 175.475 176.300 -0.064 0.000 1.161 154 R CA 0.864 57.008 56.100 0.074 0.000 0.787 154 R CB -2.234 28.096 30.300 0.050 0.000 1.249 154 R HN 0.179 nan 8.270 nan 0.000 0.476 155 D N 0.556 120.857 120.400 -0.165 0.000 2.435 155 D HA 0.096 4.734 4.640 -0.004 0.000 0.230 155 D C 1.138 177.044 176.300 -0.656 0.000 1.215 155 D CA -0.122 53.689 54.000 -0.315 0.000 0.947 155 D CB 0.512 41.136 40.800 -0.294 0.000 1.048 155 D HN 0.179 nan 8.370 nan 0.000 0.512 156 R N 2.371 122.373 120.500 -0.830 0.000 2.139 156 R HA -0.158 4.180 4.340 -0.004 0.000 0.243 156 R C 1.200 177.046 176.300 -0.757 0.000 1.145 156 R CA 0.995 56.315 56.100 -1.300 0.000 0.976 156 R CB -0.060 29.885 30.300 -0.592 0.000 0.866 156 R HN 0.438 nan 8.270 nan 0.000 0.449 157 N N 0.952 119.410 118.700 -0.403 0.000 2.364 157 N HA -0.131 4.607 4.740 -0.004 0.000 0.183 157 N C 1.141 176.556 175.510 -0.157 0.000 1.022 157 N CA 1.038 53.969 53.050 -0.197 0.000 0.883 157 N CB -0.033 38.376 38.487 -0.131 0.000 0.965 157 N HN 0.323 nan 8.380 nan 0.000 0.438 158 K N -0.113 120.119 120.400 -0.280 0.000 2.365 158 K HA -0.043 4.274 4.320 -0.004 0.000 0.199 158 K C 1.060 177.675 176.600 0.025 0.000 1.045 158 K CA 0.498 56.658 56.287 -0.212 0.000 0.962 158 K CB -0.027 32.089 32.500 -0.641 0.000 0.759 158 K HN 0.184 nan 8.250 nan 0.000 0.469 159 Y N 0.363 120.548 120.300 -0.191 0.000 2.352 159 Y HA -0.037 4.511 4.550 -0.003 0.000 0.292 159 Y C 2.483 178.067 175.900 -0.527 0.000 1.136 159 Y CA 0.717 58.619 58.100 -0.330 0.000 1.227 159 Y CB -1.099 37.141 38.460 -0.366 0.000 0.991 159 Y HN 0.092 nan 8.280 nan 0.000 0.545 160 G N -0.457 108.167 108.800 -0.293 0.000 2.448 160 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.218 160 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.218 160 G C 1.692 176.591 174.900 -0.002 0.000 1.135 160 G CA 0.246 45.222 45.100 -0.207 0.000 0.784 160 G HN 0.306 nan 8.290 nan 0.000 0.543 161 L N 0.170 121.455 121.223 0.104 0.000 2.131 161 L HA 0.169 4.507 4.340 -0.004 0.000 0.206 161 L C 2.593 179.581 176.870 0.196 0.000 1.087 161 L CA 1.050 55.997 54.840 0.178 0.000 0.767 161 L CB -0.465 41.783 42.059 0.315 0.000 0.917 161 L HN 0.257 nan 8.230 nan 0.000 0.441 162 L N 0.786 122.166 121.223 0.261 0.000 2.079 162 L HA -0.130 4.208 4.340 -0.004 0.000 0.210 162 L C 2.601 179.487 176.870 0.025 0.000 1.081 162 L CA 2.038 56.992 54.840 0.190 0.000 0.752 162 L CB -0.747 41.373 42.059 0.101 0.000 0.896 162 L HN 0.231 nan 8.230 nan 0.000 0.433 163 A N -0.256 122.531 122.820 -0.056 0.000 1.883 163 A HA -0.263 4.055 4.320 -0.004 0.000 0.217 163 A C 2.438 180.016 177.584 -0.011 0.000 1.186 163 A CA 1.877 53.867 52.037 -0.079 0.000 0.624 163 A CB -0.654 18.275 19.000 -0.118 0.000 0.822 163 A HN 0.487 nan 8.150 nan 0.000 0.444 164 R N 0.190 120.700 120.500 0.016 0.000 2.075 164 R HA 0.022 4.360 4.340 -0.004 0.000 0.232 164 R C 1.868 178.186 176.300 0.030 0.000 1.126 164 R CA 1.580 57.697 56.100 0.028 0.000 0.963 164 R CB -1.018 29.302 30.300 0.032 0.000 0.858 164 R HN 0.513 nan 8.270 nan 0.000 0.435 165 L N -0.038 121.203 121.223 0.030 0.000 2.042 165 L HA -0.163 4.175 4.340 -0.004 0.000 0.210 165 L C 2.462 179.379 176.870 0.078 0.000 1.076 165 L CA 1.600 56.457 54.840 0.029 0.000 0.749 165 L CB -0.723 41.347 42.059 0.019 0.000 0.893 165 L HN 0.353 nan 8.230 nan 0.000 0.432 166 A N -0.491 122.383 122.820 0.089 0.000 1.972 166 A HA -0.123 4.195 4.320 -0.004 0.000 0.219 166 A C 2.296 180.022 177.584 0.236 0.000 1.169 166 A CA 1.551 53.704 52.037 0.193 0.000 0.635 166 A CB -0.688 18.311 19.000 -0.001 0.000 0.810 166 A HN 0.226 nan 8.150 nan 0.000 0.446 167 V N 0.414 120.401 119.914 0.122 0.000 2.343 167 V HA -0.192 3.926 4.120 -0.004 0.000 0.247 167 V C 2.285 178.435 176.094 0.093 0.000 1.051 167 V CA 2.011 64.376 62.300 0.109 0.000 1.036 167 V CB -0.667 31.193 31.823 0.062 0.000 0.654 167 V HN 0.528 nan 8.190 nan 0.000 0.451 168 E N 0.345 120.586 120.200 0.069 0.000 2.358 168 E HA 0.047 4.394 4.350 -0.004 0.000 0.195 168 E C 2.118 178.736 176.600 0.031 0.000 1.010 168 E CA 1.030 57.453 56.400 0.038 0.000 0.856 168 E CB -0.216 29.494 29.700 0.017 0.000 0.795 168 E HN 0.583 nan 8.360 nan 0.000 0.504 169 A N 0.421 123.279 122.820 0.063 0.000 2.208 169 A HA 0.272 4.590 4.320 -0.004 0.000 0.209 169 A C 1.599 179.128 177.584 -0.092 0.000 1.161 169 A CA 0.961 53.003 52.037 0.008 0.000 0.782 169 A CB -0.157 18.889 19.000 0.077 0.000 0.816 169 A HN 0.251 nan 8.150 nan 0.000 0.477 170 G N -1.915 106.866 108.800 -0.032 0.000 2.140 170 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.211 170 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.211 170 G C -0.176 174.664 174.900 -0.100 0.000 1.013 170 G CA -0.222 44.840 45.100 -0.064 0.000 0.705 170 G HN 0.239 nan 8.290 nan 0.000 0.508 171 F N 1.433 121.402 119.950 0.032 0.000 2.456 171 F HA 0.313 4.838 4.527 -0.003 0.000 0.358 171 F C 1.559 177.411 175.800 0.086 0.000 1.095 171 F CA -0.136 57.893 58.000 0.048 0.000 1.216 171 F CB 0.817 39.838 39.000 0.036 0.000 1.125 171 F HN 0.055 nan 8.300 nan 0.000 0.549 172 D N 1.947 122.528 120.400 0.301 0.000 2.224 172 D HA -0.145 4.492 4.640 -0.004 0.000 0.205 172 D C -0.189 176.336 176.300 0.376 0.000 0.965 172 D CA 1.230 55.382 54.000 0.253 0.000 0.852 172 D CB 0.168 41.080 40.800 0.185 0.000 0.947 172 D HN 0.462 nan 8.370 nan 0.000 0.494 173 W N 0.634 122.039 121.300 0.175 0.000 3.097 173 W HA 0.378 5.036 4.660 -0.004 0.000 0.335 173 W C -1.664 174.968 176.519 0.188 0.000 1.114 173 W CA -0.640 56.807 57.345 0.169 0.000 1.231 173 W CB 1.261 30.805 29.460 0.142 0.000 1.388 173 W HN -0.477 nan 8.180 nan 0.000 0.485 174 V N 6.457 126.218 119.914 -0.254 0.000 2.638 174 V HA 0.429 4.546 4.120 -0.004 0.000 0.306 174 V C -1.690 174.155 176.094 -0.416 0.000 1.052 174 V CA -0.925 61.235 62.300 -0.233 0.000 0.885 174 V CB 1.766 33.539 31.823 -0.083 0.000 0.999 174 V HN 0.304 nan 8.190 nan 0.000 0.424 175 Y N 4.849 124.886 120.300 -0.439 0.000 2.331 175 Y HA 0.423 4.970 4.550 -0.004 0.000 0.326 175 Y C -0.830 175.023 175.900 -0.078 0.000 1.020 175 Y CA -2.009 55.867 58.100 -0.374 0.000 1.136 175 Y CB 1.379 39.456 38.460 -0.637 0.000 1.157 175 Y HN 0.698 nan 8.280 nan 0.000 0.444 176 Y N 6.415 126.675 120.300 -0.066 0.000 2.604 176 Y HA 0.141 4.690 4.550 -0.002 0.000 0.341 176 Y C 1.317 176.885 175.900 -0.553 0.000 1.249 176 Y CA -0.193 57.791 58.100 -0.193 0.000 1.926 176 Y CB -0.448 37.992 38.460 -0.034 0.000 1.941 176 Y HN 0.791 nan 8.280 nan 0.000 0.426 177 E N 0.691 120.451 120.200 -0.733 0.000 2.274 177 E HA 0.014 4.361 4.350 -0.004 0.000 0.194 177 E C 0.054 176.229 176.600 -0.709 0.000 0.996 177 E CA 0.904 56.447 56.400 -1.429 0.000 0.840 177 E CB 0.078 29.060 29.700 -1.197 0.000 0.772 177 E HN 0.360 nan 8.360 nan 0.000 0.491 178 S N -2.148 113.320 115.700 -0.387 0.000 2.643 178 S HA 0.436 4.903 4.470 -0.004 0.000 0.270 178 S C 0.260 175.000 174.600 0.232 0.000 1.166 178 S CA -0.593 57.551 58.200 -0.093 0.000 0.815 178 S CB 1.234 64.342 63.200 -0.154 0.000 1.139 178 S HN 0.053 nan 8.310 nan 0.000 0.472 179 R N 0.732 121.418 120.500 0.311 0.000 2.148 179 R HA 0.168 4.505 4.340 -0.004 0.000 0.227 179 R C 1.059 177.570 176.300 0.351 0.000 1.103 179 R CA 1.737 58.018 56.100 0.302 0.000 0.983 179 R CB -0.383 29.970 30.300 0.087 0.000 0.874 179 R HN 0.672 nan 8.270 nan 0.000 0.451 180 N N 0.029 118.899 118.700 0.284 0.000 2.254 180 N HA -0.013 4.725 4.740 -0.004 0.000 0.190 180 N C -0.665 175.047 175.510 0.337 0.000 1.107 180 N CA 0.346 53.607 53.050 0.351 0.000 0.869 180 N CB 0.482 39.113 38.487 0.239 0.000 0.983 180 N HN 0.464 nan 8.380 nan 0.000 0.487 181 H N -2.708 116.422 119.070 0.099 0.000 3.037 181 H HA 0.267 4.821 4.556 -0.003 0.000 0.336 181 H C -1.601 173.673 175.328 -0.091 0.000 1.323 181 H CA -0.617 55.356 56.048 -0.125 0.000 1.159 181 H CB 0.654 30.353 29.762 -0.106 0.000 1.882 181 H HN -0.367 nan 8.280 nan 0.000 0.535 182 V N 1.923 121.745 119.914 -0.153 0.000 2.472 182 V HA 0.215 4.333 4.120 -0.004 0.000 0.290 182 V C -0.005 176.116 176.094 0.043 0.000 1.037 182 V CA -0.510 61.702 62.300 -0.148 0.000 0.908 182 V CB 1.024 32.705 31.823 -0.238 0.000 0.985 182 V HN 0.893 nan 8.190 nan 0.000 0.454 183 H N 3.494 122.535 119.070 -0.049 0.000 2.457 183 H HA 0.775 5.329 4.556 -0.004 0.000 0.335 183 H C -0.772 174.549 175.328 -0.012 0.000 1.115 183 H CA -0.508 55.592 56.048 0.086 0.000 1.219 183 H CB 1.793 31.686 29.762 0.218 0.000 1.471 183 H HN 0.606 nan 8.280 nan 0.000 0.491 184 V N 2.297 121.950 119.914 -0.436 0.000 3.049 184 V HA 0.822 4.940 4.120 -0.004 0.000 0.309 184 V C -0.761 175.153 176.094 -0.301 0.000 1.148 184 V CA -0.257 61.838 62.300 -0.342 0.000 0.990 184 V CB 1.420 32.771 31.823 -0.787 0.000 1.039 184 V HN 1.028 nan 8.190 nan 0.000 0.430 185 S N 1.518 117.268 115.700 0.082 0.000 2.625 185 S HA 0.957 5.425 4.470 -0.004 0.000 0.271 185 S C -0.735 174.057 174.600 0.320 0.000 1.161 185 S CA -0.166 58.136 58.200 0.171 0.000 0.820 185 S CB 1.474 64.795 63.200 0.201 0.000 1.137 185 S HN 2.460 nan 8.310 nan 0.000 0.470 186 V N -1.558 118.486 119.914 0.217 0.000 3.102 186 V HA 0.713 4.831 4.120 -0.004 0.000 0.312 186 V C -0.674 175.476 176.094 0.094 0.000 1.135 186 V CA -1.313 61.086 62.300 0.164 0.000 1.022 186 V CB 1.285 33.173 31.823 0.109 0.000 1.056 186 V HN 1.051 nan 8.190 nan 0.000 0.436 187 K N 1.478 121.917 120.400 0.065 0.000 2.319 187 K HA 0.622 4.939 4.320 -0.004 0.000 0.265 187 K C 0.369 176.983 176.600 0.023 0.000 1.000 187 K CA 0.363 56.672 56.287 0.038 0.000 0.943 187 K CB 1.044 33.561 32.500 0.027 0.000 0.950 187 K HN 1.086 nan 8.250 nan 0.000 0.485 188 A N 1.526 124.356 122.820 0.017 0.000 2.313 188 A HA 0.136 4.454 4.320 -0.004 0.000 0.261 188 A C -0.443 177.142 177.584 0.002 0.000 1.090 188 A CA -0.309 51.733 52.037 0.009 0.000 0.807 188 A CB 0.285 19.292 19.000 0.011 0.000 1.055 188 A HN 0.703 nan 8.150 nan 0.000 0.492 189 D N 0.588 120.985 120.400 -0.004 0.000 3.010 189 D HA 0.204 4.842 4.640 -0.004 0.000 0.347 189 D C -0.514 175.781 176.300 -0.008 0.000 1.340 189 D CA -0.170 53.825 54.000 -0.008 0.000 0.858 189 D CB 0.063 40.854 40.800 -0.015 0.000 1.111 189 D HN 0.588 nan 8.370 nan 0.000 0.482 190 N N -1.535 117.162 118.700 -0.004 0.000 2.890 190 N HA 0.446 5.184 4.740 -0.004 0.000 0.317 190 N C 0.093 175.602 175.510 -0.003 0.000 1.355 190 N CA -0.600 52.448 53.050 -0.004 0.000 0.803 190 N CB 0.550 39.036 38.487 -0.002 0.000 1.465 190 N HN -0.247 nan 8.380 nan 0.000 0.591 191 S N -1.194 114.505 115.700 -0.003 0.000 2.647 191 S HA 0.681 5.148 4.470 -0.004 0.000 0.284 191 S C 0.521 175.120 174.600 -0.002 0.000 1.134 191 S CA -0.613 57.585 58.200 -0.003 0.000 1.027 191 S CB 0.575 63.773 63.200 -0.003 0.000 1.180 191 S HN 0.554 nan 8.310 nan 0.000 0.521 192 L N -1.288 119.934 121.223 -0.002 0.000 3.334 192 L HA 0.715 5.053 4.340 -0.004 0.000 0.222 192 L C -0.613 176.257 176.870 -0.001 0.000 1.687 192 L CA -0.243 54.596 54.840 -0.001 0.000 1.957 192 L CB 0.077 42.135 42.059 -0.001 0.000 1.909 192 L HN 0.760 nan 8.230 nan 0.000 0.606 193 A N -0.797 122.022 122.820 -0.001 0.000 2.483 193 A HA 0.650 4.968 4.320 -0.004 0.000 0.306 193 A C -1.295 176.289 177.584 -0.001 0.000 1.137 193 A CA 0.225 52.262 52.037 -0.000 0.000 0.626 193 A CB 0.761 19.762 19.000 0.001 0.000 1.352 193 A HN 0.444 nan 8.150 nan 0.000 0.508 194 V N -2.549 117.365 119.914 0.000 0.000 3.770 194 V HA 0.933 5.051 4.120 -0.004 0.000 0.288 194 V C -0.656 175.436 176.094 -0.002 0.000 1.291 194 V CA -0.747 61.552 62.300 -0.002 0.000 0.948 194 V CB 1.096 32.919 31.823 -0.001 0.000 1.269 194 V HN 1.164 nan 8.190 nan 0.000 0.469 195 L N 1.453 122.672 121.223 -0.007 0.000 2.333 195 L HA 0.744 5.082 4.340 -0.004 0.000 0.280 195 L C -0.429 176.430 176.870 -0.019 0.000 1.004 195 L CA 0.153 54.982 54.840 -0.017 0.000 0.820 195 L CB 1.166 43.208 42.059 -0.030 0.000 1.247 195 L HN 0.874 nan 8.230 nan 0.000 0.416 196 E N 2.401 122.592 120.200 -0.015 0.000 2.410 196 E HA 0.401 4.749 4.350 -0.004 0.000 0.269 196 E C -0.878 175.716 176.600 -0.010 0.000 0.937 196 E CA -0.857 55.549 56.400 0.011 0.000 0.793 196 E CB 1.400 31.132 29.700 0.054 0.000 1.314 196 E HN 0.475 nan 8.360 nan 0.000 0.447 197 H N 0.539 119.633 119.070 0.040 0.000 2.757 197 H HA 0.050 4.604 4.556 -0.004 0.000 0.370 197 H C 0.207 175.592 175.328 0.095 0.000 1.172 197 H CA 0.571 56.653 56.048 0.056 0.000 1.426 197 H CB 0.884 30.665 29.762 0.032 0.000 1.438 197 H HN 0.436 nan 8.280 nan 0.000 0.612 198 H N 0.000 119.148 119.070 0.130 0.000 2.539 198 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 198 H CA 0.000 56.090 56.048 0.070 0.000 1.023 198 H CB 0.000 29.788 29.762 0.043 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496