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 3krd_1_B DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXXVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQAL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.603 174.600 0.005 0.000 1.055 8 S CA 0.000 58.203 58.200 0.005 0.000 1.107 8 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 9 P HA -0.077 nan 4.420 nan 0.000 0.218 9 P C 1.238 178.548 177.300 0.018 0.000 1.146 9 P CA 1.142 64.247 63.100 0.008 0.000 0.813 9 P CB 0.163 31.870 31.700 0.011 0.000 0.778 10 E N -0.640 119.573 120.200 0.022 0.000 2.110 10 E HA -0.231 4.118 4.350 -0.000 0.000 0.193 10 E C 2.068 178.688 176.600 0.032 0.000 0.988 10 E CA 0.928 57.347 56.400 0.032 0.000 0.804 10 E CB -0.144 29.573 29.700 0.028 0.000 0.745 10 E HN 0.308 nan 8.360 nan 0.000 0.458 11 Q N 1.047 120.860 119.800 0.021 0.000 2.016 11 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 11 Q C 2.032 178.041 176.000 0.015 0.000 0.978 11 Q CA 1.863 57.677 55.803 0.019 0.000 0.833 11 Q CB -0.478 28.267 28.738 0.011 0.000 0.895 11 Q HN 0.215 nan 8.270 nan 0.000 0.427 12 A N 0.425 123.247 122.820 0.002 0.000 1.873 12 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 12 A C 2.187 179.760 177.584 -0.018 0.000 1.193 12 A CA 2.289 54.315 52.037 -0.019 0.000 0.629 12 A CB -0.882 18.097 19.000 -0.035 0.000 0.826 12 A HN 0.567 nan 8.150 nan 0.000 0.447 13 M N -0.533 119.075 119.600 0.013 0.000 2.082 13 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 13 M C 2.163 178.548 176.300 0.141 0.000 1.069 13 M CA 2.398 57.745 55.300 0.079 0.000 1.102 13 M CB -0.293 32.377 32.600 0.115 0.000 1.336 13 M HN 0.471 nan 8.290 nan 0.000 0.404 14 R N -0.389 120.169 120.500 0.097 0.000 2.066 14 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 14 R C 2.038 178.386 176.300 0.081 0.000 1.131 14 R CA 2.016 58.175 56.100 0.099 0.000 0.955 14 R CB -0.272 30.067 30.300 0.065 0.000 0.851 14 R HN 0.553 nan 8.270 nan 0.000 0.432 15 E N -0.040 120.185 120.200 0.042 0.000 2.031 15 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 15 E C 2.214 178.823 176.600 0.015 0.000 0.994 15 E CA 1.397 57.809 56.400 0.020 0.000 0.800 15 E CB -0.055 29.645 29.700 0.000 0.000 0.752 15 E HN 0.334 nan 8.360 nan 0.000 0.447 16 R N 0.516 121.012 120.500 -0.007 0.000 2.083 16 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 16 R C 2.651 179.011 176.300 0.100 0.000 1.137 16 R CA 1.459 57.533 56.100 -0.043 0.000 0.951 16 R CB -0.548 29.590 30.300 -0.270 0.000 0.851 16 R HN 0.046 nan 8.270 nan 0.000 0.434 17 S N 0.548 116.411 115.700 0.271 0.000 2.370 17 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 17 S C 1.915 176.524 174.600 0.016 0.000 1.033 17 S CA 1.639 60.047 58.200 0.347 0.000 1.011 17 S CB -0.080 63.383 63.200 0.438 0.000 0.852 17 S HN 0.259 nan 8.310 nan 0.000 0.457 18 E N 1.274 121.495 120.200 0.036 0.000 2.047 18 E HA -0.048 4.301 4.350 -0.000 0.000 0.191 18 E C 2.031 178.595 176.600 -0.059 0.000 0.987 18 E CA 1.302 57.698 56.400 -0.007 0.000 0.799 18 E CB -0.756 28.953 29.700 0.015 0.000 0.752 18 E HN 0.571 nan 8.360 nan 0.000 0.449 19 L N -0.333 120.862 121.223 -0.047 0.000 2.081 19 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 19 L C 2.171 178.980 176.870 -0.101 0.000 1.080 19 L CA 1.849 56.656 54.840 -0.054 0.000 0.754 19 L CB -0.377 41.661 42.059 -0.034 0.000 0.893 19 L HN 0.275 nan 8.230 nan 0.000 0.433 20 A N -0.414 122.285 122.820 -0.202 0.000 1.854 20 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 20 A C 2.402 179.762 177.584 -0.373 0.000 1.192 20 A CA 1.420 53.244 52.037 -0.355 0.000 0.611 20 A CB -0.634 17.910 19.000 -0.759 0.000 0.832 20 A HN 0.427 nan 8.150 nan 0.000 0.442 21 R N -0.035 120.205 120.500 -0.433 0.000 2.103 21 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 21 R C 2.167 178.427 176.300 -0.066 0.000 1.142 21 R CA 1.930 57.928 56.100 -0.170 0.000 0.960 21 R CB -0.243 30.028 30.300 -0.048 0.000 0.858 21 R HN 0.543 nan 8.270 nan 0.000 0.439 22 K N -1.108 119.253 120.400 -0.064 0.000 2.026 22 K HA -0.109 4.210 4.320 -0.000 0.000 0.208 22 K C 2.088 178.678 176.600 -0.018 0.000 1.048 22 K CA 1.442 57.712 56.287 -0.027 0.000 0.929 22 K CB -0.372 32.113 32.500 -0.024 0.000 0.713 22 K HN 0.314 nan 8.250 nan 0.000 0.439 23 G N 1.536 110.319 108.800 -0.029 0.000 2.440 23 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 23 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 23 G C 1.499 176.410 174.900 0.018 0.000 1.154 23 G CA 0.828 45.924 45.100 -0.006 0.000 0.767 23 G HN 0.168 nan 8.290 nan 0.000 0.552 24 I N 1.227 121.807 120.570 0.017 0.000 2.394 24 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 24 I C 3.231 179.372 176.117 0.041 0.000 1.136 24 I CA 0.763 62.091 61.300 0.047 0.000 1.425 24 I CB -0.181 37.860 38.000 0.067 0.000 1.079 24 I HN 0.239 nan 8.210 nan 0.000 0.425 25 A N 1.914 124.750 122.820 0.027 0.000 1.898 25 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 25 A C 2.336 179.935 177.584 0.025 0.000 1.181 25 A CA 1.623 53.676 52.037 0.026 0.000 0.620 25 A CB -0.620 18.392 19.000 0.019 0.000 0.819 25 A HN 0.535 nan 8.150 nan 0.000 0.442 26 R N -0.403 120.111 120.500 0.023 0.000 2.323 26 R HA 0.361 4.701 4.340 -0.000 0.000 0.198 26 R C 0.567 176.887 176.300 0.033 0.000 0.988 26 R CA 0.618 56.732 56.100 0.023 0.000 1.041 26 R CB -0.432 29.878 30.300 0.017 0.000 0.926 26 R HN 0.352 nan 8.270 nan 0.000 0.476 27 A N 1.519 124.365 122.820 0.043 0.000 2.282 27 A HA 0.393 4.713 4.320 -0.000 0.000 0.319 27 A C -0.543 177.072 177.584 0.051 0.000 1.121 27 A CA -0.850 51.223 52.037 0.060 0.000 0.836 27 A CB 0.773 19.826 19.000 0.088 0.000 1.146 27 A HN 0.277 nan 8.150 nan 0.000 0.494 28 K N 0.639 121.074 120.400 0.058 0.000 2.336 28 K HA 0.285 4.605 4.320 -0.000 0.000 0.262 28 K C -0.054 176.566 176.600 0.033 0.000 0.992 28 K CA 0.143 56.456 56.287 0.043 0.000 0.927 28 K CB 0.346 32.876 32.500 0.049 0.000 0.956 28 K HN 0.596 nan 8.250 nan 0.000 0.495 29 S N 0.609 116.323 115.700 0.022 0.000 2.616 29 S HA 0.411 4.881 4.470 -0.000 0.000 0.277 29 S C -0.488 174.118 174.600 0.010 0.000 1.234 29 S CA -0.935 57.273 58.200 0.014 0.000 1.028 29 S CB 1.322 64.529 63.200 0.011 0.000 0.988 29 S HN 0.293 nan 8.310 nan 0.000 0.522 30 V N 2.211 122.127 119.914 0.004 0.000 2.789 30 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 30 V C -0.700 175.413 176.094 0.032 0.000 1.073 30 V CA -0.659 61.648 62.300 0.012 0.000 0.921 30 V CB 1.974 33.782 31.823 -0.025 0.000 1.009 30 V HN 0.634 nan 8.190 nan 0.000 0.426 31 V N 2.089 122.037 119.914 0.057 0.000 2.841 31 V HA 0.943 5.063 4.120 -0.000 0.000 0.310 31 V C -0.258 175.884 176.094 0.080 0.000 1.090 31 V CA -0.363 61.971 62.300 0.057 0.000 0.930 31 V CB 2.149 33.979 31.823 0.012 0.000 1.014 31 V HN 1.149 nan 8.190 nan 0.000 0.425 32 A N 4.863 127.714 122.820 0.051 0.000 2.398 32 A HA 1.008 5.327 4.320 -0.000 0.000 0.301 32 A C -1.471 176.087 177.584 -0.042 0.000 1.041 32 A CA -0.462 51.523 52.037 -0.087 0.000 0.711 32 A CB 1.555 20.495 19.000 -0.100 0.000 1.240 32 A HN 1.240 nan 8.150 nan 0.000 0.420 33 L N -0.626 120.550 121.223 -0.079 0.000 2.518 33 L HA 0.946 5.286 4.340 -0.000 0.000 0.257 33 L C -0.025 176.909 176.870 0.106 0.000 0.980 33 L CA -0.852 54.026 54.840 0.064 0.000 0.837 33 L CB 1.141 43.322 42.059 0.203 0.000 1.410 33 L HN 1.021 nan 8.230 nan 0.000 0.410 34 A N 1.203 124.138 122.820 0.191 0.000 2.425 34 A HA 0.663 4.983 4.320 -0.000 0.000 0.249 34 A C -0.728 177.093 177.584 0.396 0.000 1.084 34 A CA 0.197 52.380 52.037 0.243 0.000 0.781 34 A CB -0.175 18.928 19.000 0.170 0.000 1.019 34 A HN 1.169 nan 8.150 nan 0.000 0.490 35 Y N -1.911 118.437 120.300 0.080 0.000 2.677 35 Y HA 0.625 5.175 4.550 -0.000 0.000 0.334 35 Y C 0.877 176.792 175.900 0.025 0.000 1.154 35 Y CA -0.615 57.512 58.100 0.045 0.000 1.070 35 Y CB 1.116 39.585 38.460 0.015 0.000 1.294 35 Y HN 0.624 nan 8.280 nan 0.000 0.475 36 A N 0.573 123.265 122.820 -0.213 0.000 2.070 36 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 36 A C 1.670 178.989 177.584 -0.443 0.000 1.159 36 A CA 1.660 53.547 52.037 -0.250 0.000 0.656 36 A CB -1.413 17.523 19.000 -0.107 0.000 0.800 36 A HN 1.169 nan 8.150 nan 0.000 0.453 37 G N -2.414 105.787 108.800 -0.997 0.000 3.277 37 G HA2 0.489 4.449 3.960 -0.000 0.000 0.243 37 G HA3 0.489 4.449 3.960 -0.000 0.000 0.243 37 G C 0.599 175.117 174.900 -0.637 0.000 1.107 37 G CA 0.660 45.317 45.100 -0.737 0.000 0.771 37 G HN 1.359 nan 8.290 nan 0.000 0.544 38 G N -1.078 107.328 108.800 -0.657 0.000 2.295 38 G HA2 0.223 4.183 3.960 -0.000 0.000 0.155 38 G HA3 0.223 4.183 3.960 -0.000 0.000 0.155 38 G C -1.587 173.364 174.900 0.085 0.000 1.307 38 G CA 0.017 45.022 45.100 -0.159 0.000 1.140 38 G HN 0.617 nan 8.290 nan 0.000 0.470 39 V N 0.791 120.826 119.914 0.201 0.000 2.604 39 V HA 0.740 4.860 4.120 -0.000 0.000 0.305 39 V C -0.668 175.416 176.094 -0.018 0.000 1.043 39 V CA -0.623 61.719 62.300 0.070 0.000 0.888 39 V CB 1.573 33.316 31.823 -0.134 0.000 0.995 39 V HN 0.973 nan 8.190 nan 0.000 0.429 40 L N 4.663 125.775 121.223 -0.186 0.000 2.307 40 L HA 0.718 5.058 4.340 -0.000 0.000 0.284 40 L C -1.326 175.325 176.870 -0.365 0.000 1.023 40 L CA 0.124 54.801 54.840 -0.271 0.000 0.810 40 L CB 1.250 43.104 42.059 -0.341 0.000 1.231 40 L HN 0.450 nan 8.230 nan 0.000 0.423 41 F N 4.711 124.657 119.950 -0.007 0.000 2.449 41 F HA 0.675 5.202 4.527 -0.000 0.000 0.342 41 F C -0.350 175.446 175.800 -0.008 0.000 1.127 41 F CA -0.645 57.365 58.000 0.016 0.000 0.975 41 F CB 2.036 41.075 39.000 0.065 0.000 1.146 41 F HN 0.128 nan 8.300 nan 0.000 0.444 42 V N 3.072 123.087 119.914 0.168 0.000 2.569 42 V HA 0.865 4.985 4.120 -0.000 0.000 0.301 42 V C -0.632 175.509 176.094 0.079 0.000 1.044 42 V CA -0.783 61.570 62.300 0.088 0.000 0.874 42 V CB 1.509 33.346 31.823 0.024 0.000 1.002 42 V HN 0.895 nan 8.190 nan 0.000 0.424 43 A N 3.396 126.257 122.820 0.067 0.000 2.454 43 A HA 0.814 5.133 4.320 -0.000 0.000 0.302 43 A C -0.595 177.013 177.584 0.040 0.000 1.079 43 A CA -0.727 51.338 52.037 0.048 0.000 0.731 43 A CB 1.388 20.415 19.000 0.043 0.000 1.299 43 A HN 0.775 nan 8.150 nan 0.000 0.413 44 E N 1.316 121.535 120.200 0.032 0.000 2.217 44 E HA 0.264 4.613 4.350 -0.000 0.000 0.279 44 E C -0.914 175.712 176.600 0.042 0.000 1.068 44 E CA -0.029 56.389 56.400 0.031 0.000 0.882 44 E CB 0.485 30.201 29.700 0.026 0.000 1.039 44 E HN 0.436 nan 8.360 nan 0.000 0.418 45 N N 4.778 123.503 118.700 0.042 0.000 2.572 45 N HA 0.201 4.941 4.740 -0.000 0.000 0.287 45 N C -2.486 173.044 175.510 0.033 0.000 1.136 45 N CA -1.885 51.194 53.050 0.049 0.000 0.900 45 N CB 1.566 40.095 38.487 0.070 0.000 1.484 45 N HN 0.059 nan 8.380 nan 0.000 0.526 46 P HA -0.053 nan 4.420 nan 0.000 0.216 46 P C 0.162 177.465 177.300 0.004 0.000 1.153 46 P CA 0.742 63.848 63.100 0.010 0.000 0.844 46 P CB 0.150 31.852 31.700 0.003 0.000 0.787 47 S N 0.450 116.149 115.700 -0.003 0.000 2.549 47 S HA -0.020 4.450 4.470 -0.000 0.000 0.286 47 S C 1.621 176.220 174.600 -0.001 0.000 1.314 47 S CA -0.410 57.780 58.200 -0.018 0.000 1.062 47 S CB 0.346 63.513 63.200 -0.054 0.000 0.865 47 S HN 0.099 nan 8.310 nan 0.000 0.498 48 R N 2.805 123.301 120.500 -0.006 0.000 2.092 48 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 48 R C 1.551 177.859 176.300 0.013 0.000 1.119 48 R CA 1.652 57.755 56.100 0.005 0.000 0.970 48 R CB -0.684 29.616 30.300 0.001 0.000 0.864 48 R HN 0.713 nan 8.270 nan 0.000 0.440 49 S N -0.274 115.424 115.700 -0.003 0.000 2.666 49 S HA 0.319 4.789 4.470 -0.000 0.000 0.239 49 S C 0.403 175.004 174.600 0.001 0.000 1.031 49 S CA -0.766 57.438 58.200 0.007 0.000 1.015 49 S CB 0.381 63.580 63.200 -0.002 0.000 0.981 49 S HN 0.083 nan 8.310 nan 0.000 0.547 50 L N 2.547 123.742 121.223 -0.048 0.000 2.280 50 L HA 0.521 4.861 4.340 -0.000 0.000 0.287 50 L C -0.375 176.557 176.870 0.104 0.000 1.023 50 L CA -0.437 54.342 54.840 -0.102 0.000 0.819 50 L CB 1.483 43.236 42.059 -0.511 0.000 1.212 50 L HN 0.196 nan 8.230 nan 0.000 0.420 51 Q N 2.540 122.527 119.800 0.312 0.000 2.266 51 Q HA 0.368 4.708 4.340 -0.000 0.000 0.261 51 Q C -0.162 176.124 176.000 0.478 0.000 0.985 51 Q CA -0.695 55.302 55.803 0.323 0.000 0.873 51 Q CB 2.482 31.364 28.738 0.241 0.000 1.306 51 Q HN 0.461 nan 8.270 nan 0.000 0.447 52 K N 0.753 121.334 120.400 0.302 0.000 2.373 52 K HA 0.324 4.644 4.320 -0.000 0.000 0.200 52 K C -0.062 176.547 176.600 0.014 0.000 1.054 52 K CA 0.285 56.655 56.287 0.139 0.000 1.065 52 K CB 0.842 33.348 32.500 0.010 0.000 0.886 52 K HN 0.467 nan 8.250 nan 0.000 0.546 53 I N 0.655 121.282 120.570 0.095 0.000 2.465 53 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 53 I C -0.611 175.578 176.117 0.120 0.000 1.014 53 I CA -0.719 60.594 61.300 0.023 0.000 1.093 53 I CB 2.083 40.099 38.000 0.026 0.000 1.267 53 I HN -0.134 nan 8.210 nan 0.000 0.431 54 S N 4.408 120.119 115.700 0.019 0.000 2.579 54 S HA 0.324 4.794 4.470 -0.000 0.000 0.272 54 S C -1.133 173.069 174.600 -0.664 0.000 1.141 54 S CA -0.699 57.332 58.200 -0.281 0.000 0.843 54 S CB 1.929 65.041 63.200 -0.146 0.000 1.122 54 S HN 0.693 nan 8.310 nan 0.000 0.468 55 E N 2.352 121.865 120.200 -1.144 0.000 2.354 55 E HA 0.332 4.682 4.350 -0.000 0.000 0.269 55 E C 0.018 176.459 176.600 -0.265 0.000 1.036 55 E CA -0.348 55.569 56.400 -0.806 0.000 0.876 55 E CB 0.613 29.876 29.700 -0.727 0.000 1.009 55 E HN 0.672 nan 8.360 nan 0.000 0.416 56 L N 3.371 124.570 121.223 -0.040 0.000 2.435 56 L HA 0.261 4.601 4.340 -0.000 0.000 0.195 56 L C 0.050 177.051 176.870 0.218 0.000 1.072 56 L CA 0.037 54.924 54.840 0.079 0.000 0.833 56 L CB 0.398 42.560 42.059 0.172 0.000 1.081 56 L HN 0.609 nan 8.230 nan 0.000 0.485 57 Y N -0.778 119.553 120.300 0.052 0.000 2.829 57 Y HA 0.143 4.692 4.550 -0.000 0.000 0.322 57 Y C 0.493 176.447 175.900 0.089 0.000 1.357 57 Y CA -1.104 57.037 58.100 0.069 0.000 1.081 57 Y CB 0.756 39.270 38.460 0.090 0.000 1.339 57 Y HN -0.056 nan 8.280 nan 0.000 0.469 58 D N 0.398 120.682 120.400 -0.193 0.000 2.248 58 D HA -0.212 4.428 4.640 -0.000 0.000 0.189 58 D C 0.906 177.257 176.300 0.085 0.000 1.011 58 D CA 1.980 55.950 54.000 -0.050 0.000 0.868 58 D CB 0.127 40.921 40.800 -0.009 0.000 0.931 58 D HN 0.341 nan 8.370 nan 0.000 0.449 59 R N -0.444 120.130 120.500 0.123 0.000 2.596 59 R HA 0.285 4.625 4.340 -0.000 0.000 0.369 59 R C -0.486 175.914 176.300 0.166 0.000 1.042 59 R CA -0.138 56.012 56.100 0.084 0.000 1.120 59 R CB 0.798 31.029 30.300 -0.116 0.000 1.353 59 R HN 0.029 nan 8.270 nan 0.000 0.564 60 V N 0.369 120.422 119.914 0.232 0.000 2.448 60 V HA 0.703 4.823 4.120 -0.000 0.000 0.295 60 V C 0.473 176.743 176.094 0.293 0.000 1.025 60 V CA -0.937 61.523 62.300 0.266 0.000 0.859 60 V CB 1.856 33.836 31.823 0.261 0.000 0.988 60 V HN 0.294 nan 8.190 nan 0.000 0.431 61 G N 2.639 111.663 108.800 0.372 0.000 2.489 61 G HA2 0.755 4.715 3.960 -0.000 0.000 0.327 61 G HA3 0.755 4.715 3.960 -0.000 0.000 0.327 61 G C -1.695 173.381 174.900 0.292 0.000 1.189 61 G CA -0.558 44.764 45.100 0.369 0.000 0.962 61 G HN 0.557 nan 8.290 nan 0.000 0.486 62 F N 0.477 120.327 119.950 -0.166 0.000 2.569 62 F HA 0.735 5.262 4.527 -0.000 0.000 0.312 62 F C -0.333 175.198 175.800 -0.448 0.000 1.109 62 F CA -0.723 57.160 58.000 -0.194 0.000 0.919 62 F CB 2.151 41.090 39.000 -0.102 0.000 1.211 62 F HN 0.769 nan 8.300 nan 0.000 0.446 63 A N 3.958 126.246 122.820 -0.888 0.000 2.486 63 A HA 0.976 5.296 4.320 -0.000 0.000 0.300 63 A C -1.770 175.252 177.584 -0.938 0.000 1.048 63 A CA -0.118 51.487 52.037 -0.721 0.000 0.696 63 A CB 1.391 20.192 19.000 -0.331 0.000 1.278 63 A HN 1.642 nan 8.150 nan 0.000 0.405 64 A N 0.214 122.548 122.820 -0.811 0.000 2.594 64 A HA 1.014 5.334 4.320 -0.000 0.000 0.291 64 A C -0.536 176.614 177.584 -0.722 0.000 1.105 64 A CA -0.044 51.482 52.037 -0.852 0.000 0.694 64 A CB 1.370 19.704 19.000 -1.110 0.000 1.291 64 A HN 2.603 nan 8.150 nan 0.000 0.410 65 A N -0.332 122.218 122.820 -0.449 0.000 2.449 65 A HA 1.017 5.337 4.320 -0.000 0.000 0.302 65 A C 0.282 177.894 177.584 0.046 0.000 1.048 65 A CA 0.294 52.224 52.037 -0.177 0.000 0.708 65 A CB 1.205 20.159 19.000 -0.077 0.000 1.274 65 A HN 2.885 nan 8.150 nan 0.000 0.410 66 G N 0.605 109.537 108.800 0.220 0.000 2.255 66 G HA2 0.107 4.067 3.960 -0.000 0.000 0.216 66 G HA3 0.107 4.067 3.960 -0.000 0.000 0.216 66 G C -0.560 174.542 174.900 0.336 0.000 1.307 66 G CA -0.324 44.930 45.100 0.256 0.000 1.162 66 G HN 0.847 nan 8.290 nan 0.000 0.494 67 K N 0.623 121.132 120.400 0.182 0.000 2.349 67 K HA 0.393 4.713 4.320 -0.000 0.000 0.289 67 K C 1.295 177.750 176.600 -0.241 0.000 1.064 67 K CA -0.243 56.054 56.287 0.017 0.000 0.947 67 K CB 0.187 32.638 32.500 -0.082 0.000 1.007 67 K HN 0.438 nan 8.250 nan 0.000 0.478 68 F N 5.374 125.027 119.950 -0.495 0.000 2.043 68 F HA -0.368 4.159 4.527 -0.000 0.000 0.297 68 F C 1.708 176.957 175.800 -0.918 0.000 1.118 68 F CA 2.715 60.044 58.000 -1.118 0.000 1.202 68 F CB -0.431 38.278 39.000 -0.484 0.000 0.965 68 F HN 0.828 nan 8.300 nan 0.000 0.482 69 N N -0.614 117.836 118.700 -0.416 0.000 2.258 69 N HA -0.224 4.516 4.740 -0.000 0.000 0.187 69 N C 1.440 176.674 175.510 -0.460 0.000 1.012 69 N CA 1.776 54.592 53.050 -0.391 0.000 0.870 69 N CB -0.619 37.792 38.487 -0.128 0.000 0.977 69 N HN 0.573 nan 8.380 nan 0.000 0.434 70 E N -0.139 119.757 120.200 -0.507 0.000 2.076 70 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 70 E C 1.479 177.987 176.600 -0.152 0.000 0.979 70 E CA 1.081 57.158 56.400 -0.540 0.000 0.807 70 E CB -0.211 28.944 29.700 -0.908 0.000 0.761 70 E HN 0.686 nan 8.360 nan 0.000 0.454 71 F N 0.933 120.819 119.950 -0.106 0.000 2.558 71 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 71 F C 1.535 177.308 175.800 -0.044 0.000 1.119 71 F CA 0.672 58.691 58.000 0.031 0.000 1.451 71 F CB -0.454 38.585 39.000 0.066 0.000 1.091 71 F HN -0.145 nan 8.300 nan 0.000 0.563 72 D N 0.480 120.639 120.400 -0.402 0.000 2.149 72 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 72 D C 2.043 178.237 176.300 -0.176 0.000 0.972 72 D CA 1.174 54.936 54.000 -0.395 0.000 0.835 72 D CB -0.299 39.923 40.800 -0.964 0.000 0.966 72 D HN 0.180 nan 8.370 nan 0.000 0.476 73 N N -0.034 118.592 118.700 -0.122 0.000 2.043 73 N HA -0.131 4.608 4.740 -0.000 0.000 0.193 73 N C 2.014 177.582 175.510 0.095 0.000 1.037 73 N CA 0.892 53.953 53.050 0.017 0.000 0.851 73 N CB -0.208 38.353 38.487 0.124 0.000 1.027 73 N HN 0.294 nan 8.380 nan 0.000 0.422 74 L N 0.839 122.181 121.223 0.199 0.000 2.131 74 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 74 L C 2.718 179.705 176.870 0.194 0.000 1.092 74 L CA 0.820 55.832 54.840 0.287 0.000 0.759 74 L CB -0.356 41.896 42.059 0.321 0.000 0.903 74 L HN 0.201 nan 8.230 nan 0.000 0.435 75 R N 0.540 120.967 120.500 -0.122 0.000 2.070 75 R HA -0.166 4.174 4.340 -0.000 0.000 0.233 75 R C 2.502 178.651 176.300 -0.252 0.000 1.137 75 R CA 1.506 57.242 56.100 -0.607 0.000 0.945 75 R CB -0.079 29.793 30.300 -0.713 0.000 0.845 75 R HN 0.265 nan 8.270 nan 0.000 0.430 76 R N -0.695 119.727 120.500 -0.130 0.000 2.091 76 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 76 R C 2.383 178.672 176.300 -0.018 0.000 1.136 76 R CA 1.409 57.468 56.100 -0.067 0.000 0.959 76 R CB -0.565 29.709 30.300 -0.044 0.000 0.856 76 R HN 0.408 nan 8.270 nan 0.000 0.437 77 G N 0.081 108.893 108.800 0.020 0.000 2.422 77 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 77 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 77 G C 1.485 176.391 174.900 0.011 0.000 1.146 77 G CA 0.832 45.951 45.100 0.032 0.000 0.769 77 G HN 0.462 nan 8.290 nan 0.000 0.547 78 G N 1.062 109.864 108.800 0.003 0.000 2.418 78 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 78 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 78 G C 1.763 176.687 174.900 0.040 0.000 1.158 78 G CA 0.784 45.850 45.100 -0.056 0.000 0.771 78 G HN 0.441 nan 8.290 nan 0.000 0.545 79 I N 0.251 120.828 120.570 0.012 0.000 2.286 79 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 79 I C 2.810 178.962 176.117 0.058 0.000 1.115 79 I CA 1.323 62.646 61.300 0.038 0.000 1.392 79 I CB -0.158 37.833 38.000 -0.014 0.000 1.065 79 I HN 0.194 nan 8.210 nan 0.000 0.418 80 Q N 1.148 120.974 119.800 0.043 0.000 2.050 80 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 80 Q C 2.093 178.122 176.000 0.048 0.000 0.980 80 Q CA 2.043 57.869 55.803 0.038 0.000 0.840 80 Q CB -0.606 28.152 28.738 0.035 0.000 0.898 80 Q HN 0.476 nan 8.270 nan 0.000 0.424 81 F N 0.283 120.190 119.950 -0.073 0.000 2.069 81 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 81 F C 1.952 177.693 175.800 -0.099 0.000 1.113 81 F CA 1.841 59.785 58.000 -0.092 0.000 1.214 81 F CB -0.760 38.148 39.000 -0.153 0.000 0.978 81 F HN 0.162 nan 8.300 nan 0.000 0.474 82 A N 0.176 123.012 122.820 0.028 0.000 1.865 82 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 82 A C 2.022 179.455 177.584 -0.251 0.000 1.191 82 A CA 2.105 54.025 52.037 -0.196 0.000 0.623 82 A CB -1.185 17.787 19.000 -0.046 0.000 0.826 82 A HN 0.476 nan 8.150 nan 0.000 0.444 83 D N -0.785 119.631 120.400 0.026 0.000 2.144 83 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 83 D C 2.011 178.334 176.300 0.039 0.000 0.984 83 D CA 1.789 55.873 54.000 0.141 0.000 0.834 83 D CB -0.605 40.265 40.800 0.117 0.000 0.955 83 D HN 0.412 nan 8.370 nan 0.000 0.465 84 T N 0.924 115.438 114.554 -0.066 0.000 2.737 84 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 84 T C 1.960 176.605 174.700 -0.093 0.000 1.038 84 T CA 0.692 62.751 62.100 -0.069 0.000 1.144 84 T CB 0.187 68.980 68.868 -0.124 0.000 0.866 84 T HN 0.000 nan 8.240 nan 0.000 0.434 85 R N 0.775 121.113 120.500 -0.270 0.000 2.073 85 R HA 0.016 4.356 4.340 -0.000 0.000 0.234 85 R C 2.805 179.103 176.300 -0.005 0.000 1.134 85 R CA 1.547 57.536 56.100 -0.186 0.000 0.952 85 R CB -1.350 28.683 30.300 -0.444 0.000 0.850 85 R HN 0.495 nan 8.270 nan 0.000 0.433 86 G N -0.526 108.231 108.800 -0.072 0.000 2.442 86 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 86 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 86 G C 1.434 176.424 174.900 0.151 0.000 1.141 86 G CA 0.674 45.826 45.100 0.086 0.000 0.763 86 G HN 0.367 nan 8.290 nan 0.000 0.554 87 Y N 1.699 122.005 120.300 0.009 0.000 2.243 87 Y HA 0.233 4.783 4.550 -0.000 0.000 0.293 87 Y C 2.841 178.679 175.900 -0.104 0.000 1.124 87 Y CA 0.946 59.031 58.100 -0.024 0.000 1.159 87 Y CB -0.274 38.167 38.460 -0.031 0.000 1.008 87 Y HN 0.222 nan 8.280 nan 0.000 0.527 88 A N -1.195 121.513 122.820 -0.187 0.000 1.969 88 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 88 A C 0.964 178.073 177.584 -0.790 0.000 1.169 88 A CA 1.467 53.204 52.037 -0.501 0.000 0.635 88 A CB -0.641 18.061 19.000 -0.497 0.000 0.810 88 A HN 0.553 nan 8.150 nan 0.000 0.445 89 Y N -1.690 118.533 120.300 -0.129 0.000 2.710 89 Y HA 0.509 5.059 4.550 -0.000 0.000 0.117 89 Y C 0.239 176.088 175.900 -0.085 0.000 0.875 89 Y CA -0.231 57.808 58.100 -0.102 0.000 1.795 89 Y CB 0.029 38.439 38.460 -0.083 0.000 1.154 89 Y HN 0.216 nan 8.280 nan 0.000 0.308 90 D N -1.636 118.860 120.400 0.160 0.000 2.596 90 D HA 0.350 4.990 4.640 -0.000 0.000 0.234 90 D C 0.334 176.718 176.300 0.140 0.000 1.181 90 D CA -0.513 53.546 54.000 0.097 0.000 0.856 90 D CB 1.509 42.350 40.800 0.069 0.000 1.498 90 D HN 0.172 nan 8.370 nan 0.000 0.446 91 R N 0.725 121.337 120.500 0.187 0.000 2.096 91 R HA -0.113 4.227 4.340 -0.000 0.000 0.240 91 R C 1.625 178.111 176.300 0.309 0.000 1.139 91 R CA 1.169 57.474 56.100 0.342 0.000 0.952 91 R CB -0.188 30.290 30.300 0.297 0.000 0.854 91 R HN 0.367 nan 8.270 nan 0.000 0.436 92 R N 0.608 121.213 120.500 0.176 0.000 2.377 92 R HA -0.071 4.269 4.340 -0.000 0.000 0.207 92 R C 0.915 177.274 176.300 0.098 0.000 1.075 92 R CA 0.667 56.836 56.100 0.114 0.000 1.035 92 R CB 0.011 30.282 30.300 -0.049 0.000 0.857 92 R HN 0.328 nan 8.270 nan 0.000 0.475 93 D N -0.139 120.306 120.400 0.076 0.000 2.348 93 D HA -0.002 4.638 4.640 -0.000 0.000 0.211 93 D C 0.118 176.409 176.300 -0.015 0.000 0.998 93 D CA 0.447 54.453 54.000 0.011 0.000 0.873 93 D CB 0.519 41.307 40.800 -0.019 0.000 0.925 93 D HN -0.055 nan 8.370 nan 0.000 0.524 94 V N 1.706 121.612 119.914 -0.013 0.000 2.530 94 V HA 0.243 4.363 4.120 -0.000 0.000 0.282 94 V C 0.720 176.835 176.094 0.035 0.000 1.048 94 V CA 0.050 62.288 62.300 -0.104 0.000 0.997 94 V CB 1.355 32.881 31.823 -0.497 0.000 0.987 94 V HN 0.159 nan 8.190 nan 0.000 0.477 95 T N 0.913 115.487 114.554 0.033 0.000 2.896 95 T HA 0.539 4.889 4.350 -0.000 0.000 0.297 95 T C 1.082 175.813 174.700 0.052 0.000 1.108 95 T CA -0.009 62.135 62.100 0.072 0.000 1.004 95 T CB 1.763 70.667 68.868 0.060 0.000 1.159 95 T HN 0.681 nan 8.240 nan 0.000 0.499 96 G N 0.622 109.473 108.800 0.086 0.000 2.440 96 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.218 96 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.218 96 G C 1.395 176.192 174.900 -0.172 0.000 1.154 96 G CA 0.912 46.054 45.100 0.071 0.000 0.767 96 G HN 0.887 nan 8.290 nan 0.000 0.552 97 R N 0.160 120.534 120.500 -0.210 0.000 2.091 97 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 97 R C 2.707 178.827 176.300 -0.300 0.000 1.136 97 R CA 1.817 57.657 56.100 -0.434 0.000 0.959 97 R CB -0.321 29.885 30.300 -0.157 0.000 0.856 97 R HN 0.482 nan 8.270 nan 0.000 0.437 98 Q N 0.205 119.918 119.800 -0.144 0.000 2.061 98 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 98 Q C 2.330 178.195 176.000 -0.225 0.000 0.984 98 Q CA 1.712 57.452 55.803 -0.104 0.000 0.846 98 Q CB -0.147 28.625 28.738 0.057 0.000 0.902 98 Q HN 0.368 nan 8.270 nan 0.000 0.421 99 L N 0.195 121.311 121.223 -0.179 0.000 2.046 99 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 99 L C 2.515 179.240 176.870 -0.242 0.000 1.077 99 L CA 1.049 55.728 54.840 -0.268 0.000 0.747 99 L CB -0.552 41.481 42.059 -0.044 0.000 0.896 99 L HN 0.220 nan 8.230 nan 0.000 0.432 100 A N -0.155 122.546 122.820 -0.199 0.000 1.902 100 A HA -0.248 4.071 4.320 -0.000 0.000 0.217 100 A C 2.159 179.649 177.584 -0.157 0.000 1.181 100 A CA 1.946 53.896 52.037 -0.145 0.000 0.623 100 A CB -0.688 18.036 19.000 -0.461 0.000 0.818 100 A HN 0.440 nan 8.150 nan 0.000 0.443 101 N N 0.292 118.847 118.700 -0.241 0.000 2.149 101 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 101 N C 1.665 177.042 175.510 -0.223 0.000 1.019 101 N CA 1.753 54.685 53.050 -0.197 0.000 0.857 101 N CB -0.308 38.065 38.487 -0.189 0.000 0.997 101 N HN 0.231 nan 8.380 nan 0.000 0.426 102 V N 0.238 119.922 119.914 -0.382 0.000 2.427 102 V HA -0.189 3.930 4.120 -0.000 0.000 0.248 102 V C 1.765 177.660 176.094 -0.331 0.000 1.051 102 V CA 1.239 63.238 62.300 -0.502 0.000 1.048 102 V CB -0.738 30.462 31.823 -1.039 0.000 0.666 102 V HN 0.236 nan 8.190 nan 0.000 0.456 103 Y N 0.660 120.846 120.300 -0.191 0.000 2.314 103 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 103 Y C 2.509 178.357 175.900 -0.087 0.000 1.129 103 Y CA 0.724 58.765 58.100 -0.098 0.000 1.201 103 Y CB -0.948 37.495 38.460 -0.028 0.000 0.999 103 Y HN 0.187 nan 8.280 nan 0.000 0.541 104 A N -0.411 122.435 122.820 0.044 0.000 2.019 104 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 104 A C 2.066 179.632 177.584 -0.031 0.000 1.164 104 A CA 1.385 53.416 52.037 -0.010 0.000 0.644 104 A CB -0.276 18.701 19.000 -0.039 0.000 0.805 104 A HN 0.363 nan 8.150 nan 0.000 0.449 105 Q N -1.011 118.757 119.800 -0.053 0.000 2.204 105 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 105 Q C 2.080 178.057 176.000 -0.037 0.000 0.946 105 Q CA 1.658 57.430 55.803 -0.052 0.000 0.859 105 Q CB -0.630 28.061 28.738 -0.078 0.000 0.946 105 Q HN 0.656 nan 8.270 nan 0.000 0.474 106 T N 2.135 116.665 114.554 -0.041 0.000 2.737 106 T HA -0.054 4.295 4.350 -0.000 0.000 0.265 106 T C 2.106 176.787 174.700 -0.031 0.000 1.038 106 T CA 0.796 62.874 62.100 -0.036 0.000 1.144 106 T CB -0.221 68.638 68.868 -0.015 0.000 0.866 106 T HN 0.108 nan 8.240 nan 0.000 0.434 107 L N 0.686 121.912 121.223 0.004 0.000 2.093 107 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 107 L C 2.974 179.880 176.870 0.060 0.000 1.085 107 L CA 1.218 56.067 54.840 0.016 0.000 0.755 107 L CB -0.782 41.298 42.059 0.037 0.000 0.904 107 L HN 0.382 nan 8.230 nan 0.000 0.435 108 G N -1.249 107.572 108.800 0.035 0.000 2.422 108 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 108 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 108 G C 1.548 176.513 174.900 0.108 0.000 1.140 108 G CA 1.213 46.356 45.100 0.072 0.000 0.775 108 G HN 0.286 nan 8.290 nan 0.000 0.545 109 T N 1.190 115.772 114.554 0.047 0.000 2.809 109 T HA 0.043 4.393 4.350 -0.000 0.000 0.260 109 T C 2.401 177.118 174.700 0.029 0.000 1.039 109 T CA 0.663 62.781 62.100 0.029 0.000 1.141 109 T CB -0.092 68.773 68.868 -0.005 0.000 0.869 109 T HN 0.232 nan 8.240 nan 0.000 0.437 110 I N 0.559 121.129 120.570 -0.000 0.000 2.127 110 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 110 I C 2.165 178.328 176.117 0.077 0.000 1.075 110 I CA 1.465 62.745 61.300 -0.032 0.000 1.334 110 I CB -0.439 37.435 38.000 -0.209 0.000 1.040 110 I HN 0.133 nan 8.210 nan 0.000 0.405 111 F N 1.497 121.457 119.950 0.016 0.000 2.202 111 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 111 F C 2.381 178.213 175.800 0.053 0.000 1.082 111 F CA 1.938 59.982 58.000 0.074 0.000 1.313 111 F CB -0.354 38.708 39.000 0.103 0.000 1.024 111 F HN -0.028 nan 8.300 nan 0.000 0.495 112 T N -0.643 113.952 114.554 0.069 0.000 2.837 112 T HA -0.041 4.309 4.350 -0.000 0.000 0.248 112 T C 1.495 176.166 174.700 -0.048 0.000 1.033 112 T CA 1.337 63.431 62.100 -0.010 0.000 1.150 112 T CB -0.077 68.832 68.868 0.067 0.000 0.865 112 T HN 0.272 nan 8.240 nan 0.000 0.425 113 E N 0.520 120.710 120.200 -0.018 0.000 2.481 113 E HA 0.165 4.515 4.350 -0.000 0.000 0.198 113 E C 0.523 177.111 176.600 -0.020 0.000 1.027 113 E CA -0.028 56.360 56.400 -0.021 0.000 0.900 113 E CB 0.461 30.156 29.700 -0.008 0.000 0.993 113 E HN 0.463 nan 8.360 nan 0.000 0.482 114 Q N 0.094 119.882 119.800 -0.019 0.000 2.227 114 Q HA 0.350 4.690 4.340 -0.000 0.000 0.245 114 Q C 0.958 176.955 176.000 -0.005 0.000 0.926 114 Q CA -0.135 55.669 55.803 0.002 0.000 0.895 114 Q CB 1.561 30.317 28.738 0.031 0.000 1.230 114 Q HN 0.093 nan 8.270 nan 0.000 0.450 115 A N 2.855 125.682 122.820 0.011 0.000 1.869 115 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 115 A C 0.840 178.424 177.584 -0.001 0.000 1.203 115 A CA 1.734 53.773 52.037 0.003 0.000 0.638 115 A CB -0.025 18.984 19.000 0.014 0.000 0.831 115 A HN 0.596 nan 8.150 nan 0.000 0.450 116 K N -0.376 120.044 120.400 0.035 0.000 2.316 116 K HA 0.500 4.820 4.320 -0.000 0.000 0.251 116 K C -3.080 173.583 176.600 0.107 0.000 0.934 116 K CA -2.463 53.849 56.287 0.040 0.000 0.802 116 K CB 1.685 34.209 32.500 0.041 0.000 1.171 116 K HN -0.007 nan 8.250 nan 0.000 0.426 117 P HA 0.022 nan 4.420 nan 0.000 0.273 117 P C -1.222 176.288 177.300 0.349 0.000 1.250 117 P CA -0.174 63.063 63.100 0.228 0.000 0.793 117 P CB 0.244 32.091 31.700 0.245 0.000 1.011 118 Y N 0.608 121.013 120.300 0.174 0.000 2.336 118 Y HA 0.125 4.675 4.550 -0.000 0.000 0.335 118 Y C 0.925 176.907 175.900 0.136 0.000 1.046 118 Y CA -0.303 57.878 58.100 0.136 0.000 1.198 118 Y CB 0.165 38.714 38.460 0.148 0.000 1.182 118 Y HN 0.356 nan 8.280 nan 0.000 0.502 119 E N 3.839 124.111 120.200 0.120 0.000 1.972 119 E HA 0.317 4.667 4.350 -0.000 0.000 0.292 119 E C -0.725 175.956 176.600 0.136 0.000 1.193 119 E CA -0.285 56.162 56.400 0.078 0.000 1.228 119 E CB -0.031 29.677 29.700 0.015 0.000 1.167 119 E HN 0.386 nan 8.360 nan 0.000 0.479 120 V N -1.508 118.537 119.914 0.218 0.000 3.188 120 V HA 0.588 4.708 4.120 -0.000 0.000 0.305 120 V C -0.991 175.207 176.094 0.173 0.000 1.232 120 V CA -1.067 61.361 62.300 0.214 0.000 1.043 120 V CB 2.466 34.457 31.823 0.280 0.000 1.068 120 V HN 0.292 nan 8.190 nan 0.000 0.439 121 E N 1.462 121.701 120.200 0.064 0.000 2.278 121 E HA 0.708 5.058 4.350 -0.000 0.000 0.272 121 E C -1.781 174.736 176.600 -0.138 0.000 0.890 121 E CA -0.697 55.702 56.400 -0.002 0.000 0.770 121 E CB 2.096 31.805 29.700 0.016 0.000 1.212 121 E HN 0.839 nan 8.360 nan 0.000 0.415 122 L N 2.352 123.467 121.223 -0.179 0.000 2.319 122 L HA 0.725 5.065 4.340 -0.000 0.000 0.267 122 L C -0.655 176.065 176.870 -0.250 0.000 1.011 122 L CA -1.244 53.386 54.840 -0.351 0.000 0.818 122 L CB 1.995 43.787 42.059 -0.446 0.000 1.316 122 L HN 0.583 nan 8.230 nan 0.000 0.432 123 C N 1.914 121.021 119.300 -0.321 0.000 2.446 123 C HA 0.744 5.204 4.460 -0.000 0.000 0.329 123 C C -0.622 174.362 174.990 -0.009 0.000 1.166 123 C CA -0.349 58.618 59.018 -0.086 0.000 1.341 123 C CB 0.995 28.743 27.740 0.014 0.000 1.970 123 C HN 0.545 nan 8.230 nan 0.000 0.452 124 V N 5.732 125.746 119.914 0.167 0.000 2.417 124 V HA 0.846 4.966 4.120 -0.000 0.000 0.291 124 V C 0.534 176.852 176.094 0.374 0.000 1.024 124 V CA 0.069 62.542 62.300 0.288 0.000 0.861 124 V CB 1.405 33.402 31.823 0.289 0.000 0.985 124 V HN 1.173 nan 8.190 nan 0.000 0.436 125 A N 4.212 127.277 122.820 0.408 0.000 2.401 125 A HA 0.915 5.235 4.320 -0.000 0.000 0.310 125 A C -0.735 177.034 177.584 0.310 0.000 1.075 125 A CA -0.624 51.620 52.037 0.345 0.000 0.746 125 A CB 1.817 21.019 19.000 0.336 0.000 1.277 125 A HN 0.831 nan 8.150 nan 0.000 0.425 126 E N 0.575 120.909 120.200 0.224 0.000 2.308 126 E HA 0.596 4.945 4.350 -0.000 0.000 0.275 126 E C -1.201 175.461 176.600 0.104 0.000 0.890 126 E CA -0.712 55.793 56.400 0.176 0.000 0.754 126 E CB 2.142 31.951 29.700 0.182 0.000 1.207 126 E HN 0.907 nan 8.360 nan 0.000 0.426 127 V N 0.362 120.318 119.914 0.071 0.000 3.103 127 V HA 0.938 5.057 4.120 -0.000 0.000 0.318 127 V C 0.221 176.304 176.094 -0.019 0.000 1.114 127 V CA -0.539 61.779 62.300 0.030 0.000 1.020 127 V CB 1.166 33.014 31.823 0.041 0.000 1.085 127 V HN 0.852 nan 8.190 nan 0.000 0.446 128 A N 0.639 123.453 122.820 -0.010 0.000 2.386 128 A HA 0.392 4.712 4.320 -0.000 0.000 0.246 128 A C 0.364 177.933 177.584 -0.026 0.000 1.089 128 A CA -0.207 51.828 52.037 -0.003 0.000 0.790 128 A CB -0.403 18.611 19.000 0.024 0.000 1.042 128 A HN 0.999 nan 8.150 nan 0.000 0.497 129 H N -0.770 118.349 119.070 0.081 0.000 2.607 129 H HA 0.093 4.649 4.556 -0.000 0.000 0.367 129 H C -0.412 174.986 175.328 0.118 0.000 1.181 129 H CA 0.438 56.554 56.048 0.112 0.000 1.402 129 H CB 0.384 30.206 29.762 0.101 0.000 1.474 129 H HN 0.661 nan 8.280 nan 0.000 0.596 130 Y N 0.483 120.879 120.300 0.160 0.000 2.811 130 Y HA -0.019 4.531 4.550 -0.000 0.000 0.334 130 Y C 1.497 177.445 175.900 0.079 0.000 1.247 130 Y CA 1.414 59.569 58.100 0.092 0.000 1.526 130 Y CB -0.057 38.450 38.460 0.079 0.000 1.284 130 Y HN 0.959 nan 8.280 nan 0.000 0.586 131 G N 3.567 111.941 108.800 -0.710 0.000 2.257 131 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 131 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 131 G C 0.381 175.167 174.900 -0.189 0.000 0.984 131 G CA 0.525 45.315 45.100 -0.516 0.000 0.626 131 G HN 0.764 nan 8.290 nan 0.000 0.540 132 E N 0.190 120.344 120.200 -0.077 0.000 2.345 132 E HA 0.558 4.908 4.350 -0.000 0.000 0.259 132 E C -0.220 176.368 176.600 -0.020 0.000 1.117 132 E CA 0.190 56.587 56.400 -0.005 0.000 0.913 132 E CB 0.793 30.546 29.700 0.089 0.000 1.057 132 E HN 0.102 nan 8.360 nan 0.000 0.432 133 T N 2.663 117.213 114.554 -0.006 0.000 2.934 133 T HA 0.378 4.728 4.350 -0.000 0.000 0.328 133 T C -1.323 173.378 174.700 0.002 0.000 1.068 133 T CA -0.603 61.489 62.100 -0.013 0.000 1.018 133 T CB 0.186 69.041 68.868 -0.022 0.000 1.009 133 T HN 0.432 nan 8.240 nan 0.000 0.471 134 K N 3.398 123.800 120.400 0.003 0.000 2.542 134 K HA 0.454 4.773 4.320 -0.000 0.000 0.259 134 K C -0.807 175.790 176.600 -0.004 0.000 0.932 134 K CA -0.988 55.304 56.287 0.009 0.000 0.820 134 K CB 1.863 34.383 32.500 0.033 0.000 1.345 134 K HN 0.523 nan 8.250 nan 0.000 0.432 135 R N 3.616 124.109 120.500 -0.011 0.000 2.442 135 R HA 0.214 4.554 4.340 -0.000 0.000 0.291 135 R C -2.195 174.088 176.300 -0.028 0.000 1.069 135 R CA -1.203 54.882 56.100 -0.026 0.000 1.022 135 R CB 0.438 30.715 30.300 -0.040 0.000 0.976 135 R HN 0.385 nan 8.270 nan 0.000 0.443 136 P HA -0.050 nan 4.420 nan 0.000 0.267 136 P C -1.186 176.077 177.300 -0.063 0.000 1.201 136 P CA 0.429 63.513 63.100 -0.026 0.000 0.775 136 P CB 0.551 32.238 31.700 -0.021 0.000 0.854 137 E N 1.088 121.262 120.200 -0.043 0.000 2.248 137 E HA 0.549 4.899 4.350 -0.000 0.000 0.267 137 E C -0.918 175.588 176.600 -0.156 0.000 0.877 137 E CA -0.630 55.689 56.400 -0.135 0.000 0.759 137 E CB 1.450 31.138 29.700 -0.021 0.000 1.182 137 E HN 0.276 nan 8.360 nan 0.000 0.418 138 L N 3.005 124.008 121.223 -0.367 0.000 2.385 138 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 138 L C -1.340 175.260 176.870 -0.449 0.000 0.990 138 L CA -0.885 53.809 54.840 -0.244 0.000 0.821 138 L CB 1.077 43.026 42.059 -0.185 0.000 1.279 138 L HN 0.540 nan 8.230 nan 0.000 0.412 139 Y N 1.420 121.722 120.300 0.003 0.000 2.462 139 Y HA 0.606 5.155 4.550 -0.000 0.000 0.346 139 Y C -0.239 175.648 175.900 -0.021 0.000 0.976 139 Y CA -0.742 57.351 58.100 -0.011 0.000 1.044 139 Y CB 2.326 40.794 38.460 0.015 0.000 1.230 139 Y HN 0.433 nan 8.280 nan 0.000 0.455 140 R N 2.817 123.377 120.500 0.101 0.000 2.439 140 R HA 0.715 5.054 4.340 -0.000 0.000 0.310 140 R C -2.058 174.250 176.300 0.013 0.000 0.955 140 R CA -0.629 55.485 56.100 0.023 0.000 0.853 140 R CB 0.715 31.001 30.300 -0.022 0.000 1.171 140 R HN 0.668 nan 8.270 nan 0.000 0.449 141 I N 3.189 123.749 120.570 -0.017 0.000 2.433 141 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 141 I C 0.448 176.520 176.117 -0.074 0.000 1.001 141 I CA -0.387 60.892 61.300 -0.036 0.000 1.119 141 I CB 2.076 40.074 38.000 -0.003 0.000 1.289 141 I HN 0.653 nan 8.210 nan 0.000 0.438 142 T N 1.275 115.751 114.554 -0.130 0.000 2.948 142 T HA 0.336 4.686 4.350 -0.000 0.000 0.285 142 T C 1.169 175.737 174.700 -0.220 0.000 1.019 142 T CA -0.443 61.543 62.100 -0.189 0.000 1.013 142 T CB 0.658 69.315 68.868 -0.351 0.000 1.117 142 T HN 0.605 nan 8.240 nan 0.000 0.533 143 Y N 0.536 120.806 120.300 -0.050 0.000 2.348 143 Y HA -0.115 4.435 4.550 -0.000 0.000 0.285 143 Y C 1.543 177.349 175.900 -0.157 0.000 1.173 143 Y CA 1.530 59.623 58.100 -0.013 0.000 1.263 143 Y CB -0.941 37.555 38.460 0.061 0.000 0.974 143 Y HN 0.698 nan 8.280 nan 0.000 0.547 144 D N -0.752 119.181 120.400 -0.777 0.000 2.369 144 D HA 0.177 4.817 4.640 -0.000 0.000 0.211 144 D C 1.694 177.737 176.300 -0.428 0.000 1.077 144 D CA 0.485 53.938 54.000 -0.913 0.000 0.842 144 D CB 0.082 40.060 40.800 -1.370 0.000 0.947 144 D HN 0.529 nan 8.370 nan 0.000 0.509 145 G N 0.148 108.786 108.800 -0.270 0.000 2.157 145 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.239 145 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.239 145 G C 0.195 175.007 174.900 -0.146 0.000 0.982 145 G CA 0.156 45.170 45.100 -0.144 0.000 0.650 145 G HN 0.381 nan 8.290 nan 0.000 0.527 146 S N 0.005 115.578 115.700 -0.211 0.000 2.565 146 S HA 0.656 5.126 4.470 -0.000 0.000 0.276 146 S C 0.233 174.770 174.600 -0.106 0.000 1.326 146 S CA 0.183 58.286 58.200 -0.162 0.000 1.045 146 S CB 1.865 64.940 63.200 -0.207 0.000 0.918 146 S HN 0.741 nan 8.310 nan 0.000 0.505 147 I N 1.266 121.799 120.570 -0.062 0.000 2.828 147 I HA 0.803 4.973 4.170 -0.000 0.000 0.302 147 I C -1.174 174.946 176.117 0.004 0.000 1.101 147 I CA -0.719 60.574 61.300 -0.012 0.000 1.031 147 I CB 1.772 39.776 38.000 0.007 0.000 1.231 147 I HN 0.723 nan 8.210 nan 0.000 0.427 148 A N 4.394 127.237 122.820 0.039 0.000 2.565 148 A HA 0.507 4.827 4.320 -0.000 0.000 0.298 148 A C -2.140 175.436 177.584 -0.012 0.000 1.062 148 A CA -0.707 51.333 52.037 0.005 0.000 0.723 148 A CB 1.189 20.163 19.000 -0.043 0.000 1.282 148 A HN 0.676 nan 8.150 nan 0.000 0.400 149 D N 2.033 122.378 120.400 -0.092 0.000 2.280 149 D HA 0.500 5.140 4.640 -0.000 0.000 0.236 149 D C -0.537 175.591 176.300 -0.287 0.000 1.082 149 D CA -0.346 53.467 54.000 -0.311 0.000 0.834 149 D CB 1.224 41.711 40.800 -0.521 0.000 1.100 149 D HN 0.281 nan 8.370 nan 0.000 0.486 150 E N 2.614 122.627 120.200 -0.312 0.000 2.301 150 E HA 0.247 4.597 4.350 -0.000 0.000 0.275 150 E C -1.646 174.723 176.600 -0.384 0.000 1.030 150 E CA -2.132 54.070 56.400 -0.330 0.000 0.852 150 E CB 1.295 30.787 29.700 -0.347 0.000 1.060 150 E HN 0.274 nan 8.360 nan 0.000 0.401 151 P HA 0.062 nan 4.420 nan 0.000 0.226 151 P C 0.325 177.151 177.300 -0.791 0.000 1.161 151 P CA 1.063 63.816 63.100 -0.577 0.000 0.804 151 P CB 0.373 31.717 31.700 -0.594 0.000 0.829 152 H N -2.807 116.006 119.070 -0.428 0.000 2.735 152 H HA 0.332 4.888 4.556 -0.000 0.000 0.250 152 H C 0.238 175.316 175.328 -0.418 0.000 0.948 152 H CA -0.004 55.753 56.048 -0.485 0.000 1.137 152 H CB 0.405 29.709 29.762 -0.763 0.000 1.440 152 H HN 0.063 nan 8.280 nan 0.000 0.444 153 F N -1.551 118.248 119.950 -0.251 0.000 2.713 153 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 153 F C -1.935 173.784 175.800 -0.135 0.000 1.141 153 F CA -1.575 56.305 58.000 -0.200 0.000 0.939 153 F CB 1.067 39.929 39.000 -0.230 0.000 1.325 153 F HN -0.275 nan 8.300 nan 0.000 0.453 154 V N 1.795 121.812 119.914 0.172 0.000 2.841 154 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 154 V C -1.121 175.061 176.094 0.147 0.000 1.090 154 V CA -0.850 61.510 62.300 0.100 0.000 0.930 154 V CB 1.968 33.800 31.823 0.015 0.000 1.014 154 V HN 0.833 nan 8.190 nan 0.000 0.425 155 V N 5.177 125.163 119.914 0.121 0.000 2.588 155 V HA 0.672 4.792 4.120 -0.000 0.000 0.304 155 V C -0.427 175.691 176.094 0.040 0.000 1.042 155 V CA -0.391 61.956 62.300 0.079 0.000 0.877 155 V CB 1.871 33.745 31.823 0.085 0.000 0.996 155 V HN 0.905 nan 8.190 nan 0.000 0.425 156 M N 2.676 122.287 119.600 0.018 0.000 2.484 156 M HA 0.819 5.298 4.480 -0.000 0.000 0.289 156 M C 0.053 176.354 176.300 0.002 0.000 1.206 156 M CA -0.430 54.871 55.300 0.002 0.000 0.892 156 M CB 2.510 35.089 32.600 -0.035 0.000 1.712 156 M HN 0.966 nan 8.290 nan 0.000 0.462 157 G N 0.792 109.601 108.800 0.015 0.000 2.777 157 G HA2 0.367 4.327 3.960 -0.000 0.000 0.686 157 G HA3 0.367 4.327 3.960 -0.000 0.000 0.686 157 G C 0.067 174.983 174.900 0.026 0.000 1.177 157 G CA -0.108 45.005 45.100 0.023 0.000 0.775 157 G HN 1.670 nan 8.290 nan 0.000 0.613 158 G N 0.564 109.382 108.800 0.031 0.000 2.582 158 G HA2 0.236 4.196 3.960 -0.000 0.000 0.288 158 G HA3 0.236 4.196 3.960 -0.000 0.000 0.288 158 G C 0.832 175.746 174.900 0.025 0.000 1.247 158 G CA 1.365 46.481 45.100 0.026 0.000 0.972 158 G HN 2.811 nan 8.290 nan 0.000 0.557 159 T N -1.766 112.800 114.554 0.019 0.000 2.794 159 T HA 0.547 4.896 4.350 -0.000 0.000 0.304 159 T C 1.533 176.243 174.700 0.017 0.000 0.973 159 T CA 0.827 62.938 62.100 0.018 0.000 0.972 159 T CB 0.939 69.815 68.868 0.014 0.000 0.952 159 T HN 1.533 nan 8.240 nan 0.000 0.509 160 T N 1.033 115.601 114.554 0.023 0.000 2.852 160 T HA -0.030 4.320 4.350 -0.000 0.000 0.256 160 T C 1.531 176.245 174.700 0.024 0.000 1.038 160 T CA 0.460 62.575 62.100 0.025 0.000 1.141 160 T CB -0.421 68.468 68.868 0.034 0.000 0.869 160 T HN 0.627 nan 8.240 nan 0.000 0.439 161 E N 2.260 122.475 120.200 0.025 0.000 2.086 161 E HA -0.170 4.180 4.350 -0.000 0.000 0.205 161 E C -0.351 176.257 176.600 0.013 0.000 1.027 161 E CA 1.993 58.407 56.400 0.023 0.000 0.830 161 E CB -1.485 28.227 29.700 0.020 0.000 0.751 161 E HN 0.460 nan 8.360 nan 0.000 0.456 162 P HA -0.178 nan 4.420 nan 0.000 0.214 162 P C 1.463 178.753 177.300 -0.017 0.000 1.163 162 P CA 1.341 64.439 63.100 -0.004 0.000 0.889 162 P CB -0.078 31.620 31.700 -0.003 0.000 0.790 163 I N -1.193 119.366 120.570 -0.018 0.000 2.315 163 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 163 I C 2.321 178.397 176.117 -0.069 0.000 1.117 163 I CA 1.329 62.604 61.300 -0.041 0.000 1.404 163 I CB -0.925 37.058 38.000 -0.029 0.000 1.071 163 I HN -0.087 nan 8.210 nan 0.000 0.419 164 A N 1.589 124.397 122.820 -0.021 0.000 1.845 164 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 164 A C 2.143 179.714 177.584 -0.021 0.000 1.195 164 A CA 1.913 53.959 52.037 0.015 0.000 0.616 164 A CB -0.772 18.284 19.000 0.094 0.000 0.832 164 A HN 0.409 nan 8.150 nan 0.000 0.443 165 N N 0.534 119.233 118.700 -0.000 0.000 2.069 165 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 165 N C 1.956 177.442 175.510 -0.042 0.000 1.031 165 N CA 1.665 54.714 53.050 -0.002 0.000 0.852 165 N CB -0.636 37.854 38.487 0.004 0.000 1.018 165 N HN 0.481 nan 8.380 nan 0.000 0.423 166 A N 1.064 123.847 122.820 -0.061 0.000 1.940 166 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 166 A C 2.249 179.759 177.584 -0.123 0.000 1.176 166 A CA 1.138 53.130 52.037 -0.075 0.000 0.631 166 A CB -0.584 18.375 19.000 -0.068 0.000 0.814 166 A HN 0.197 nan 8.150 nan 0.000 0.446 167 L N -0.448 120.640 121.223 -0.224 0.000 2.131 167 L HA 0.031 4.371 4.340 -0.000 0.000 0.206 167 L C 2.229 178.877 176.870 -0.370 0.000 1.087 167 L CA 2.117 56.716 54.840 -0.401 0.000 0.767 167 L CB -0.547 41.052 42.059 -0.766 0.000 0.917 167 L HN 0.460 nan 8.230 nan 0.000 0.441 168 K N -0.804 119.457 120.400 -0.232 0.000 2.228 168 K HA -0.263 4.057 4.320 -0.000 0.000 0.205 168 K C 1.593 178.224 176.600 0.052 0.000 1.045 168 K CA 1.965 58.283 56.287 0.051 0.000 0.931 168 K CB 0.166 32.736 32.500 0.117 0.000 0.727 168 K HN 0.317 nan 8.250 nan 0.000 0.458 169 E N -1.320 118.877 120.200 -0.005 0.000 2.364 169 E HA 0.029 4.379 4.350 -0.000 0.000 0.203 169 E C 1.602 178.201 176.600 -0.002 0.000 0.888 169 E CA 0.245 56.650 56.400 0.008 0.000 0.989 169 E CB 0.448 30.145 29.700 -0.004 0.000 0.985 169 E HN 0.170 nan 8.360 nan 0.000 0.499 170 S N -0.511 115.170 115.700 -0.032 0.000 2.382 170 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 170 S C 0.581 175.174 174.600 -0.012 0.000 1.027 170 S CA 0.418 58.595 58.200 -0.037 0.000 0.991 170 S CB -0.256 62.904 63.200 -0.067 0.000 0.823 170 S HN 0.349 nan 8.310 nan 0.000 0.469 171 Y N 2.014 122.248 120.300 -0.110 0.000 2.511 171 Y HA 0.426 4.976 4.550 -0.000 0.000 0.332 171 Y C -0.005 175.874 175.900 -0.035 0.000 1.177 171 Y CA 0.077 58.140 58.100 -0.061 0.000 1.422 171 Y CB 0.312 38.760 38.460 -0.020 0.000 1.271 171 Y HN 0.319 nan 8.280 nan 0.000 0.550 172 A N 5.862 128.258 122.820 -0.706 0.000 2.475 172 A HA 0.408 4.728 4.320 -0.000 0.000 0.301 172 A C -0.948 176.128 177.584 -0.847 0.000 1.059 172 A CA -0.910 50.804 52.037 -0.538 0.000 0.710 172 A CB 0.924 19.773 19.000 -0.253 0.000 1.288 172 A HN 0.797 nan 8.150 nan 0.000 0.408 173 E N 1.154 121.151 120.200 -0.339 0.000 2.404 173 E HA 0.203 4.552 4.350 -0.000 0.000 0.261 173 E C -0.298 176.250 176.600 -0.088 0.000 1.074 173 E CA 0.201 56.549 56.400 -0.086 0.000 0.917 173 E CB 0.138 29.931 29.700 0.154 0.000 0.965 173 E HN 0.596 nan 8.360 nan 0.000 0.433 174 N N -0.390 118.299 118.700 -0.017 0.000 2.850 174 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 174 N C -0.823 174.677 175.510 -0.016 0.000 1.060 174 N CA 1.027 54.067 53.050 -0.016 0.000 0.825 174 N CB -1.626 36.849 38.487 -0.020 0.000 1.132 174 N HN 0.726 nan 8.380 nan 0.000 0.564 175 A N -0.221 122.581 122.820 -0.031 0.000 2.466 175 A HA 0.486 4.806 4.320 -0.000 0.000 0.238 175 A C 0.969 178.615 177.584 0.104 0.000 1.074 175 A CA 0.550 52.581 52.037 -0.011 0.000 0.774 175 A CB 0.426 19.381 19.000 -0.073 0.000 1.015 175 A HN 0.299 nan 8.150 nan 0.000 0.498 176 S N -0.295 115.449 115.700 0.075 0.000 2.593 176 S HA 0.188 4.658 4.470 -0.000 0.000 0.269 176 S C 1.365 176.057 174.600 0.154 0.000 1.334 176 S CA -0.196 58.077 58.200 0.121 0.000 1.015 176 S CB 0.231 63.461 63.200 0.050 0.000 0.912 176 S HN 0.990 nan 8.310 nan 0.000 0.541 177 L N 4.421 125.767 121.223 0.204 0.000 2.013 177 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 177 L C 2.366 179.175 176.870 -0.102 0.000 1.073 177 L CA 2.558 57.376 54.840 -0.037 0.000 0.753 177 L CB -1.597 40.498 42.059 0.060 0.000 0.890 177 L HN 0.885 nan 8.230 nan 0.000 0.432 178 T N -0.638 113.898 114.554 -0.030 0.000 2.746 178 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 178 T C 1.580 176.252 174.700 -0.047 0.000 1.039 178 T CA 1.500 63.577 62.100 -0.039 0.000 1.142 178 T CB -0.451 68.406 68.868 -0.017 0.000 0.866 178 T HN 0.451 nan 8.240 nan 0.000 0.444 179 D N 1.389 121.769 120.400 -0.034 0.000 2.097 179 D HA -0.037 4.603 4.640 -0.000 0.000 0.195 179 D C 2.488 178.751 176.300 -0.061 0.000 0.989 179 D CA 1.330 55.304 54.000 -0.042 0.000 0.827 179 D CB -0.295 40.484 40.800 -0.034 0.000 0.966 179 D HN 0.413 nan 8.370 nan 0.000 0.456 180 A N 1.212 123.989 122.820 -0.073 0.000 1.902 180 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 180 A C 2.183 179.703 177.584 -0.106 0.000 1.181 180 A CA 0.987 52.970 52.037 -0.090 0.000 0.623 180 A CB -0.745 18.173 19.000 -0.137 0.000 0.818 180 A HN 0.212 nan 8.150 nan 0.000 0.443 181 L N 0.126 121.269 121.223 -0.133 0.000 1.989 181 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 181 L C 2.452 179.280 176.870 -0.070 0.000 1.071 181 L CA 2.356 57.131 54.840 -0.108 0.000 0.749 181 L CB -0.769 41.229 42.059 -0.101 0.000 0.890 181 L HN 0.398 nan 8.230 nan 0.000 0.431 182 R N -0.548 119.916 120.500 -0.060 0.000 2.081 182 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 182 R C 2.313 178.584 176.300 -0.048 0.000 1.131 182 R CA 1.823 57.895 56.100 -0.047 0.000 0.960 182 R CB -0.560 29.716 30.300 -0.040 0.000 0.856 182 R HN 0.415 nan 8.270 nan 0.000 0.436 183 I N 0.674 121.212 120.570 -0.053 0.000 2.163 183 I HA -0.318 3.851 4.170 -0.000 0.000 0.243 183 I C 2.583 178.664 176.117 -0.060 0.000 1.085 183 I CA 1.445 62.713 61.300 -0.054 0.000 1.347 183 I CB -0.487 37.482 38.000 -0.051 0.000 1.044 183 I HN 0.253 nan 8.210 nan 0.000 0.408 184 A N 0.591 123.377 122.820 -0.057 0.000 1.845 184 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 184 A C 2.407 179.961 177.584 -0.051 0.000 1.195 184 A CA 1.906 53.907 52.037 -0.059 0.000 0.616 184 A CB -1.105 17.864 19.000 -0.052 0.000 0.832 184 A HN 0.219 nan 8.150 nan 0.000 0.443 185 V N 0.163 120.052 119.914 -0.042 0.000 2.278 185 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 185 V C 3.037 179.111 176.094 -0.033 0.000 1.062 185 V CA 2.278 64.558 62.300 -0.032 0.000 1.038 185 V CB -1.479 30.327 31.823 -0.028 0.000 0.646 185 V HN 0.643 nan 8.190 nan 0.000 0.447 186 A N -0.118 122.679 122.820 -0.039 0.000 1.902 186 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 186 A C 2.435 179.992 177.584 -0.045 0.000 1.181 186 A CA 2.159 54.173 52.037 -0.038 0.000 0.623 186 A CB -0.815 18.161 19.000 -0.040 0.000 0.818 186 A HN 0.607 nan 8.150 nan 0.000 0.443 187 A N -0.821 121.962 122.820 -0.061 0.000 1.902 187 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 187 A C 2.090 179.641 177.584 -0.056 0.000 1.181 187 A CA 1.701 53.693 52.037 -0.076 0.000 0.623 187 A CB -0.556 18.370 19.000 -0.124 0.000 0.818 187 A HN 0.475 nan 8.150 nan 0.000 0.443 188 L N -0.109 121.087 121.223 -0.045 0.000 2.046 188 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 188 L C 2.531 179.389 176.870 -0.020 0.000 1.077 188 L CA 2.185 57.009 54.840 -0.027 0.000 0.747 188 L CB -0.637 41.411 42.059 -0.019 0.000 0.896 188 L HN 0.520 nan 8.230 nan 0.000 0.432 189 R N -0.113 120.374 120.500 -0.022 0.000 2.096 189 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 189 R C 0.953 177.243 176.300 -0.016 0.000 1.127 189 R CA 1.073 57.163 56.100 -0.016 0.000 0.968 189 R CB -0.269 30.021 30.300 -0.017 0.000 0.861 189 R HN 0.353 nan 8.270 nan 0.000 0.440 190 A N 0.985 123.793 122.820 -0.022 0.000 3.037 190 A HA 0.471 4.791 4.320 -0.000 0.000 0.272 190 A C -0.093 177.482 177.584 -0.016 0.000 1.723 190 A CA 0.515 52.541 52.037 -0.019 0.000 1.413 190 A CB -0.504 18.481 19.000 -0.025 0.000 1.112 190 A HN 0.632 nan 8.150 nan 0.000 0.606 206 A N 1.424 124.247 122.820 0.005 0.000 2.168 206 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 206 A C 2.094 179.685 177.584 0.011 0.000 1.152 206 A CA 2.024 54.066 52.037 0.008 0.000 0.716 206 A CB -0.853 18.151 19.000 0.007 0.000 0.794 206 A HN 1.556 nan 8.150 nan 0.000 0.465 207 S N -0.742 114.963 115.700 0.009 0.000 2.555 207 S HA 0.218 4.688 4.470 -0.000 0.000 0.230 207 S C 0.529 175.139 174.600 0.017 0.000 0.978 207 S CA 0.078 58.285 58.200 0.011 0.000 0.934 207 S CB -0.504 62.701 63.200 0.008 0.000 0.766 207 S HN 0.393 nan 8.310 nan 0.000 0.533 208 L N 0.874 122.108 121.223 0.018 0.000 2.322 208 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 208 L C 0.088 176.979 176.870 0.034 0.000 1.012 208 L CA -0.617 54.238 54.840 0.024 0.000 0.815 208 L CB 1.630 43.699 42.059 0.016 0.000 1.295 208 L HN 0.142 nan 8.230 nan 0.000 0.438 209 E N 1.428 121.656 120.200 0.046 0.000 2.145 209 E HA 0.476 4.826 4.350 -0.000 0.000 0.262 209 E C -1.729 174.913 176.600 0.069 0.000 0.883 209 E CA -0.407 56.031 56.400 0.064 0.000 0.748 209 E CB 1.865 31.615 29.700 0.082 0.000 1.140 209 E HN 0.263 nan 8.360 nan 0.000 0.417 210 V N 2.435 122.382 119.914 0.055 0.000 2.656 210 V HA 0.863 4.983 4.120 -0.000 0.000 0.307 210 V C -0.448 175.660 176.094 0.023 0.000 1.051 210 V CA -0.538 61.789 62.300 0.045 0.000 0.893 210 V CB 1.581 33.409 31.823 0.009 0.000 0.999 210 V HN 0.776 nan 8.190 nan 0.000 0.426 211 A N 3.591 126.431 122.820 0.034 0.000 2.612 211 A HA 0.959 5.279 4.320 -0.000 0.000 0.293 211 A C -1.139 176.438 177.584 -0.011 0.000 1.075 211 A CA -0.316 51.661 52.037 -0.100 0.000 0.680 211 A CB 2.123 20.954 19.000 -0.281 0.000 1.279 211 A HN 1.740 nan 8.150 nan 0.000 0.411 212 V N -1.413 118.424 119.914 -0.129 0.000 3.078 212 V HA 0.791 4.910 4.120 -0.000 0.000 0.311 212 V C -0.851 175.272 176.094 0.049 0.000 1.138 212 V CA -0.916 61.398 62.300 0.024 0.000 1.007 212 V CB 1.797 33.656 31.823 0.060 0.000 1.045 212 V HN 0.834 nan 8.190 nan 0.000 0.432 213 L N 2.590 123.925 121.223 0.186 0.000 2.259 213 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 213 L C -0.669 176.294 176.870 0.155 0.000 1.051 213 L CA -0.056 54.913 54.840 0.215 0.000 0.824 213 L CB 0.983 43.199 42.059 0.263 0.000 1.206 213 L HN 0.825 nan 8.230 nan 0.000 0.429 214 D N 2.762 123.236 120.400 0.123 0.000 2.412 214 D HA 0.300 4.940 4.640 -0.000 0.000 0.224 214 D C 0.835 177.186 176.300 0.085 0.000 1.093 214 D CA -0.298 53.761 54.000 0.099 0.000 0.850 214 D CB 2.004 42.859 40.800 0.091 0.000 1.046 214 D HN 0.527 nan 8.370 nan 0.000 0.507 215 A N 4.379 127.229 122.820 0.050 0.000 2.070 215 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 215 A C 1.881 179.548 177.584 0.138 0.000 1.159 215 A CA 0.913 52.988 52.037 0.062 0.000 0.656 215 A CB -0.486 18.513 19.000 -0.000 0.000 0.800 215 A HN 0.750 nan 8.150 nan 0.000 0.453 216 N N -0.448 118.333 118.700 0.134 0.000 2.512 216 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 216 N C -0.047 175.604 175.510 0.235 0.000 1.073 216 N CA -0.009 53.178 53.050 0.228 0.000 0.911 216 N CB -0.006 38.564 38.487 0.139 0.000 0.964 216 N HN 0.220 nan 8.380 nan 0.000 0.447 217 R N 1.083 121.665 120.500 0.137 0.000 2.590 217 R HA 0.081 4.421 4.340 -0.000 0.000 0.274 217 R C -1.492 174.785 176.300 -0.038 0.000 1.061 217 R CA -1.504 54.617 56.100 0.035 0.000 1.081 217 R CB 0.187 30.520 30.300 0.054 0.000 0.984 217 R HN 0.167 nan 8.270 nan 0.000 0.448 218 P HA -0.078 nan 4.420 nan 0.000 0.215 218 P C 0.890 178.156 177.300 -0.057 0.000 1.157 218 P CA 1.377 64.262 63.100 -0.360 0.000 0.863 218 P CB 0.373 31.873 31.700 -0.334 0.000 0.787 219 R N -1.873 118.620 120.500 -0.011 0.000 2.610 219 R HA 0.232 4.571 4.340 -0.000 0.000 0.171 219 R C 0.398 176.729 176.300 0.051 0.000 0.892 219 R CA -0.085 56.042 56.100 0.046 0.000 1.086 219 R CB 0.556 30.868 30.300 0.020 0.000 1.320 219 R HN -0.127 nan 8.270 nan 0.000 0.582 220 R N 1.122 121.642 120.500 0.033 0.000 2.235 220 R HA 0.286 4.626 4.340 -0.000 0.000 0.338 220 R C 0.453 176.814 176.300 0.102 0.000 1.087 220 R CA 0.164 56.298 56.100 0.057 0.000 0.948 220 R CB 1.538 31.864 30.300 0.044 0.000 1.099 220 R HN 0.344 nan 8.270 nan 0.000 0.483 221 A N 4.494 127.392 122.820 0.130 0.000 1.933 221 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 221 A C 0.692 178.390 177.584 0.189 0.000 1.175 221 A CA 0.626 52.752 52.037 0.149 0.000 0.628 221 A CB -0.177 18.912 19.000 0.148 0.000 0.814 221 A HN 0.646 nan 8.150 nan 0.000 0.444 222 F N 1.435 121.448 119.950 0.105 0.000 2.578 222 F HA 0.359 4.886 4.527 -0.000 0.000 0.376 222 F C 0.776 176.634 175.800 0.097 0.000 1.085 222 F CA 0.349 58.423 58.000 0.123 0.000 1.260 222 F CB 0.467 39.535 39.000 0.114 0.000 1.095 222 F HN 0.421 nan 8.300 nan 0.000 0.573 223 R N 5.149 125.360 120.500 -0.483 0.000 2.579 223 R HA 0.478 4.818 4.340 -0.000 0.000 0.260 223 R C -1.746 174.308 176.300 -0.411 0.000 1.103 223 R CA -1.106 54.840 56.100 -0.257 0.000 0.942 223 R CB 1.111 31.369 30.300 -0.068 0.000 1.251 223 R HN 0.628 nan 8.270 nan 0.000 0.450 224 R N 2.619 123.003 120.500 -0.193 0.000 2.357 224 R HA 0.433 4.773 4.340 -0.000 0.000 0.296 224 R C -0.158 176.110 176.300 -0.053 0.000 1.052 224 R CA -0.551 55.481 56.100 -0.113 0.000 0.988 224 R CB 1.132 31.448 30.300 0.028 0.000 1.025 224 R HN 0.491 nan 8.270 nan 0.000 0.469 225 I N 2.469 123.013 120.570 -0.044 0.000 2.337 225 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 225 I C 0.204 176.318 176.117 -0.005 0.000 1.041 225 I CA -0.108 61.178 61.300 -0.023 0.000 1.199 225 I CB 1.370 39.350 38.000 -0.032 0.000 1.370 225 I HN 0.543 nan 8.210 nan 0.000 0.470 226 T N 3.464 118.020 114.554 0.004 0.000 2.907 226 T HA 0.733 5.083 4.350 -0.000 0.000 0.290 226 T C 0.500 175.206 174.700 0.010 0.000 1.066 226 T CA 0.765 62.873 62.100 0.012 0.000 1.012 226 T CB 1.814 70.696 68.868 0.023 0.000 1.184 226 T HN 0.956 nan 8.240 nan 0.000 0.522 227 G N 2.047 110.853 108.800 0.011 0.000 2.611 227 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.301 227 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.301 227 G C 1.331 176.234 174.900 0.005 0.000 1.233 227 G CA 1.480 46.586 45.100 0.009 0.000 0.993 227 G HN 1.675 nan 8.290 nan 0.000 0.553 228 S N 0.356 116.059 115.700 0.005 0.000 2.368 228 S HA 0.141 4.611 4.470 -0.000 0.000 0.225 228 S C 2.718 177.319 174.600 0.002 0.000 1.030 228 S CA 2.438 60.640 58.200 0.003 0.000 0.999 228 S CB -0.758 62.445 63.200 0.004 0.000 0.844 228 S HN 1.997 nan 8.310 nan 0.000 0.459 229 A N 2.009 124.831 122.820 0.003 0.000 1.902 229 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 229 A C 2.216 179.798 177.584 -0.003 0.000 1.181 229 A CA 1.562 53.600 52.037 0.001 0.000 0.623 229 A CB -0.827 18.174 19.000 0.003 0.000 0.818 229 A HN 0.503 nan 8.150 nan 0.000 0.443 230 L N -0.419 120.802 121.223 -0.003 0.000 2.083 230 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 230 L C 2.369 179.234 176.870 -0.008 0.000 1.083 230 L CA 2.715 57.550 54.840 -0.007 0.000 0.752 230 L CB -0.819 41.237 42.059 -0.004 0.000 0.899 230 L HN 0.466 nan 8.230 nan 0.000 0.433 231 Q N 0.941 120.739 119.800 -0.004 0.000 2.061 231 Q HA 0.003 4.343 4.340 -0.000 0.000 0.204 231 Q C 1.057 177.053 176.000 -0.006 0.000 0.984 231 Q CA 1.312 57.112 55.803 -0.005 0.000 0.846 231 Q CB -0.580 28.157 28.738 -0.002 0.000 0.902 231 Q HN 0.655 nan 8.270 nan 0.000 0.421 232 A N -0.436 122.381 122.820 -0.005 0.000 2.425 232 A HA 0.444 4.764 4.320 -0.000 0.000 0.242 232 A C -0.398 177.180 177.584 -0.010 0.000 1.077 232 A CA -0.062 51.971 52.037 -0.006 0.000 0.781 232 A CB -0.028 18.970 19.000 -0.003 0.000 1.020 232 A HN 0.466 nan 8.150 nan 0.000 0.494 233 L N 0.000 121.216 121.223 -0.012 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 233 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502