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_W 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 XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 58.201 58.200 0.001 0.000 1.107 8 S CB 0.000 63.200 63.200 0.001 0.000 0.593 9 P HA 0.159 nan 4.420 nan 0.000 0.225 9 P C 1.289 178.600 177.300 0.019 0.000 1.156 9 P CA 0.594 63.699 63.100 0.009 0.000 0.787 9 P CB 0.204 31.912 31.700 0.013 0.000 0.802 10 E N -0.440 119.773 120.200 0.022 0.000 2.158 10 E HA -0.172 4.178 4.350 0.001 0.000 0.191 10 E C 1.969 178.589 176.600 0.032 0.000 0.982 10 E CA 0.651 57.069 56.400 0.031 0.000 0.823 10 E CB -0.053 29.664 29.700 0.028 0.000 0.766 10 E HN 0.220 nan 8.360 nan 0.000 0.468 11 Q N 1.302 121.115 119.800 0.021 0.000 2.020 11 Q HA -0.076 4.265 4.340 0.001 0.000 0.198 11 Q C 2.040 178.049 176.000 0.015 0.000 0.974 11 Q CA 1.877 57.692 55.803 0.019 0.000 0.829 11 Q CB -0.458 28.287 28.738 0.011 0.000 0.894 11 Q HN 0.209 nan 8.270 nan 0.000 0.433 12 A N 0.439 123.261 122.820 0.002 0.000 1.873 12 A HA -0.274 4.047 4.320 0.001 0.000 0.218 12 A C 2.186 179.760 177.584 -0.017 0.000 1.193 12 A CA 2.292 54.318 52.037 -0.019 0.000 0.629 12 A CB -0.896 18.084 19.000 -0.034 0.000 0.826 12 A HN 0.568 nan 8.150 nan 0.000 0.447 13 M N -0.482 119.126 119.600 0.013 0.000 2.089 13 M HA -0.234 4.247 4.480 0.001 0.000 0.257 13 M C 2.160 178.544 176.300 0.140 0.000 1.071 13 M CA 2.442 57.789 55.300 0.078 0.000 1.096 13 M CB -0.301 32.368 32.600 0.114 0.000 1.330 13 M HN 0.475 nan 8.290 nan 0.000 0.403 14 R N -0.575 119.983 120.500 0.097 0.000 2.066 14 R HA -0.133 4.207 4.340 0.001 0.000 0.232 14 R C 2.005 178.354 176.300 0.081 0.000 1.131 14 R CA 1.614 57.774 56.100 0.099 0.000 0.955 14 R CB -0.196 30.143 30.300 0.066 0.000 0.851 14 R HN 0.395 nan 8.270 nan 0.000 0.432 15 E N 0.710 120.936 120.200 0.043 0.000 2.031 15 E HA -0.191 4.159 4.350 0.001 0.000 0.193 15 E C 2.122 178.731 176.600 0.015 0.000 0.994 15 E CA 1.296 57.708 56.400 0.020 0.000 0.800 15 E CB -0.230 29.471 29.700 0.001 0.000 0.752 15 E HN 0.385 nan 8.360 nan 0.000 0.447 16 R N 0.616 121.111 120.500 -0.008 0.000 2.096 16 R HA -0.115 4.226 4.340 0.001 0.000 0.240 16 R C 2.621 178.977 176.300 0.094 0.000 1.139 16 R CA 1.598 57.672 56.100 -0.044 0.000 0.952 16 R CB -0.610 29.530 30.300 -0.268 0.000 0.854 16 R HN 0.055 nan 8.270 nan 0.000 0.436 17 S N 0.512 116.371 115.700 0.265 0.000 2.370 17 S HA -0.211 4.259 4.470 0.001 0.000 0.226 17 S C 1.910 176.520 174.600 0.017 0.000 1.033 17 S CA 1.672 60.077 58.200 0.342 0.000 1.011 17 S CB -0.089 63.373 63.200 0.437 0.000 0.852 17 S HN 0.265 nan 8.310 nan 0.000 0.457 18 E N 1.261 121.483 120.200 0.036 0.000 2.028 18 E HA -0.052 4.298 4.350 0.001 0.000 0.191 18 E C 2.035 178.601 176.600 -0.057 0.000 0.988 18 E CA 1.329 57.725 56.400 -0.006 0.000 0.799 18 E CB -0.769 28.941 29.700 0.016 0.000 0.755 18 E HN 0.565 nan 8.360 nan 0.000 0.447 19 L N -0.288 120.908 121.223 -0.045 0.000 2.051 19 L HA -0.261 4.079 4.340 0.001 0.000 0.214 19 L C 2.186 178.997 176.870 -0.098 0.000 1.076 19 L CA 1.911 56.720 54.840 -0.052 0.000 0.758 19 L CB -0.394 41.645 42.059 -0.033 0.000 0.890 19 L HN 0.278 nan 8.230 nan 0.000 0.433 20 A N -0.430 122.273 122.820 -0.195 0.000 1.854 20 A HA -0.214 4.106 4.320 0.001 0.000 0.214 20 A C 2.409 179.774 177.584 -0.365 0.000 1.192 20 A CA 1.477 53.306 52.037 -0.347 0.000 0.611 20 A CB -0.640 17.911 19.000 -0.749 0.000 0.832 20 A HN 0.439 nan 8.150 nan 0.000 0.442 21 R N -0.052 120.197 120.500 -0.418 0.000 2.091 21 R HA -0.162 4.179 4.340 0.001 0.000 0.238 21 R C 2.165 178.427 176.300 -0.063 0.000 1.136 21 R CA 1.887 57.888 56.100 -0.166 0.000 0.959 21 R CB -0.238 30.034 30.300 -0.047 0.000 0.856 21 R HN 0.542 nan 8.270 nan 0.000 0.437 22 K N -1.070 119.293 120.400 -0.061 0.000 2.032 22 K HA -0.111 4.209 4.320 0.001 0.000 0.209 22 K C 2.088 178.679 176.600 -0.016 0.000 1.048 22 K CA 1.454 57.725 56.287 -0.025 0.000 0.927 22 K CB -0.381 32.106 32.500 -0.022 0.000 0.712 22 K HN 0.313 nan 8.250 nan 0.000 0.441 23 G N 1.590 110.374 108.800 -0.027 0.000 2.440 23 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 23 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 23 G C 1.503 176.415 174.900 0.019 0.000 1.154 23 G CA 0.860 45.958 45.100 -0.004 0.000 0.767 23 G HN 0.171 nan 8.290 nan 0.000 0.552 24 I N 1.268 121.849 120.570 0.018 0.000 2.394 24 I HA -0.115 4.056 4.170 0.001 0.000 0.251 24 I C 3.232 179.374 176.117 0.042 0.000 1.136 24 I CA 0.766 62.095 61.300 0.048 0.000 1.425 24 I CB -0.190 37.850 38.000 0.067 0.000 1.079 24 I HN 0.244 nan 8.210 nan 0.000 0.425 25 A N 1.941 124.778 122.820 0.028 0.000 1.873 25 A HA -0.203 4.117 4.320 0.001 0.000 0.215 25 A C 2.339 179.939 177.584 0.026 0.000 1.186 25 A CA 1.620 53.673 52.037 0.027 0.000 0.616 25 A CB -0.622 18.390 19.000 0.020 0.000 0.823 25 A HN 0.534 nan 8.150 nan 0.000 0.442 26 R N -0.363 120.152 120.500 0.024 0.000 2.339 26 R HA 0.347 4.687 4.340 0.001 0.000 0.199 26 R C 0.572 176.893 176.300 0.035 0.000 1.018 26 R CA 0.622 56.736 56.100 0.024 0.000 1.036 26 R CB -0.455 29.856 30.300 0.019 0.000 0.899 26 R HN 0.356 nan 8.270 nan 0.000 0.473 27 A N 1.516 124.363 122.820 0.045 0.000 2.282 27 A HA 0.394 4.714 4.320 0.001 0.000 0.319 27 A C -0.548 177.068 177.584 0.052 0.000 1.121 27 A CA -0.853 51.221 52.037 0.062 0.000 0.836 27 A CB 0.774 19.828 19.000 0.089 0.000 1.146 27 A HN 0.276 nan 8.150 nan 0.000 0.494 28 K N 0.658 121.094 120.400 0.059 0.000 2.336 28 K HA 0.291 4.611 4.320 0.001 0.000 0.262 28 K C -0.065 176.556 176.600 0.036 0.000 0.992 28 K CA 0.136 56.450 56.287 0.045 0.000 0.927 28 K CB 0.364 32.895 32.500 0.052 0.000 0.956 28 K HN 0.594 nan 8.250 nan 0.000 0.495 29 S N 0.650 116.366 115.700 0.026 0.000 2.616 29 S HA 0.411 4.881 4.470 0.001 0.000 0.277 29 S C -0.462 174.147 174.600 0.015 0.000 1.234 29 S CA -0.935 57.275 58.200 0.018 0.000 1.028 29 S CB 1.315 64.524 63.200 0.016 0.000 0.988 29 S HN 0.293 nan 8.310 nan 0.000 0.522 30 V N 2.178 122.098 119.914 0.010 0.000 2.876 30 V HA 0.670 4.791 4.120 0.001 0.000 0.312 30 V C -0.705 175.413 176.094 0.040 0.000 1.085 30 V CA -0.661 61.651 62.300 0.019 0.000 0.945 30 V CB 2.006 33.818 31.823 -0.018 0.000 1.017 30 V HN 0.633 nan 8.190 nan 0.000 0.428 31 V N 1.966 121.921 119.914 0.068 0.000 2.841 31 V HA 0.937 5.057 4.120 0.001 0.000 0.310 31 V C -0.285 175.867 176.094 0.097 0.000 1.090 31 V CA -0.359 61.983 62.300 0.071 0.000 0.930 31 V CB 2.137 33.976 31.823 0.028 0.000 1.014 31 V HN 1.152 nan 8.190 nan 0.000 0.425 32 A N 4.909 127.771 122.820 0.071 0.000 2.398 32 A HA 1.007 5.327 4.320 0.001 0.000 0.301 32 A C -1.503 176.077 177.584 -0.006 0.000 1.041 32 A CA -0.472 51.527 52.037 -0.064 0.000 0.711 32 A CB 1.557 20.502 19.000 -0.091 0.000 1.240 32 A HN 1.283 nan 8.150 nan 0.000 0.420 33 L N -0.535 120.672 121.223 -0.026 0.000 2.506 33 L HA 0.933 5.273 4.340 0.001 0.000 0.257 33 L C -0.032 176.940 176.870 0.171 0.000 0.964 33 L CA -0.869 54.058 54.840 0.145 0.000 0.836 33 L CB 1.011 43.245 42.059 0.291 0.000 1.384 33 L HN 1.043 nan 8.230 nan 0.000 0.410 34 A N 1.460 124.423 122.820 0.239 0.000 2.425 34 A HA 0.657 4.978 4.320 0.001 0.000 0.249 34 A C -0.706 177.087 177.584 0.349 0.000 1.084 34 A CA 0.370 52.541 52.037 0.223 0.000 0.781 34 A CB -0.140 18.966 19.000 0.177 0.000 1.019 34 A HN 1.313 nan 8.150 nan 0.000 0.490 35 Y N -2.005 118.339 120.300 0.073 0.000 2.728 35 Y HA 0.621 5.171 4.550 0.000 0.000 0.330 35 Y C 0.888 176.796 175.900 0.013 0.000 1.234 35 Y CA -0.387 57.729 58.100 0.026 0.000 1.070 35 Y CB 0.843 39.302 38.460 -0.002 0.000 1.300 35 Y HN 0.678 nan 8.280 nan 0.000 0.467 36 A N 0.681 123.486 122.820 -0.026 0.000 1.978 36 A HA 0.042 4.363 4.320 0.001 0.000 0.220 36 A C 1.817 179.186 177.584 -0.358 0.000 1.170 36 A CA 1.861 53.823 52.037 -0.126 0.000 0.636 36 A CB -1.568 17.444 19.000 0.019 0.000 0.810 36 A HN 1.252 nan 8.150 nan 0.000 0.448 37 G N -2.530 105.756 108.800 -0.857 0.000 3.042 37 G HA2 0.442 4.402 3.960 0.001 0.000 0.212 37 G HA3 0.442 4.402 3.960 0.001 0.000 0.212 37 G C 0.846 175.302 174.900 -0.740 0.000 1.166 37 G CA 0.729 45.418 45.100 -0.685 0.000 0.767 37 G HN 1.475 nan 8.290 nan 0.000 0.546 38 G N -1.235 107.026 108.800 -0.899 0.000 2.145 38 G HA2 0.023 3.984 3.960 0.001 0.000 0.203 38 G HA3 0.023 3.984 3.960 0.001 0.000 0.203 38 G C -0.955 173.763 174.900 -0.302 0.000 1.096 38 G CA -0.014 44.833 45.100 -0.421 0.000 1.282 38 G HN 0.743 nan 8.290 nan 0.000 0.474 39 V N 0.858 120.754 119.914 -0.029 0.000 2.925 39 V HA 0.773 4.894 4.120 0.001 0.000 0.311 39 V C -0.885 175.292 176.094 0.139 0.000 1.104 39 V CA -0.468 61.863 62.300 0.051 0.000 0.954 39 V CB 1.787 33.523 31.823 -0.146 0.000 1.022 39 V HN 1.100 nan 8.190 nan 0.000 0.427 40 L N 3.767 124.989 121.223 -0.001 0.000 2.341 40 L HA 0.749 5.090 4.340 0.001 0.000 0.278 40 L C -1.544 175.167 176.870 -0.266 0.000 1.005 40 L CA 0.128 54.907 54.840 -0.103 0.000 0.818 40 L CB 1.430 43.396 42.059 -0.154 0.000 1.259 40 L HN 0.467 nan 8.230 nan 0.000 0.418 41 F N 4.772 124.751 119.950 0.049 0.000 2.426 41 F HA 0.688 5.215 4.527 0.000 0.000 0.348 41 F C -0.389 175.422 175.800 0.018 0.000 1.124 41 F CA -0.648 57.381 58.000 0.049 0.000 1.008 41 F CB 2.051 41.103 39.000 0.086 0.000 1.139 41 F HN 0.120 nan 8.300 nan 0.000 0.452 42 V N 3.061 123.088 119.914 0.189 0.000 2.569 42 V HA 0.861 4.981 4.120 0.001 0.000 0.301 42 V C -0.650 175.498 176.094 0.090 0.000 1.044 42 V CA -0.792 61.569 62.300 0.102 0.000 0.874 42 V CB 1.511 33.357 31.823 0.039 0.000 1.002 42 V HN 0.893 nan 8.190 nan 0.000 0.424 43 A N 3.126 125.991 122.820 0.076 0.000 2.498 43 A HA 0.787 5.107 4.320 0.001 0.000 0.298 43 A C -0.610 177.002 177.584 0.045 0.000 1.075 43 A CA -0.657 51.413 52.037 0.055 0.000 0.714 43 A CB 1.650 20.681 19.000 0.051 0.000 1.299 43 A HN 0.793 nan 8.150 nan 0.000 0.407 44 E N 1.286 121.509 120.200 0.037 0.000 2.070 44 E HA 0.219 4.570 4.350 0.001 0.000 0.282 44 E C -1.051 175.574 176.600 0.043 0.000 1.104 44 E CA -0.169 56.251 56.400 0.033 0.000 0.876 44 E CB 0.251 29.967 29.700 0.027 0.000 1.055 44 E HN 0.478 nan 8.360 nan 0.000 0.401 45 N N 5.580 124.306 118.700 0.043 0.000 2.461 45 N HA 0.231 4.972 4.740 0.001 0.000 0.284 45 N C -2.135 173.394 175.510 0.032 0.000 1.049 45 N CA -2.041 51.038 53.050 0.048 0.000 0.889 45 N CB 1.776 40.302 38.487 0.065 0.000 1.365 45 N HN 0.226 nan 8.380 nan 0.000 0.499 46 P HA -0.034 nan 4.420 nan 0.000 0.217 46 P C 0.387 177.689 177.300 0.004 0.000 1.154 46 P CA 0.503 63.609 63.100 0.010 0.000 0.841 46 P CB 0.184 31.887 31.700 0.005 0.000 0.788 47 S N -0.173 115.525 115.700 -0.003 0.000 2.552 47 S HA 0.026 4.496 4.470 0.001 0.000 0.289 47 S C 1.524 176.120 174.600 -0.007 0.000 1.304 47 S CA -0.337 57.850 58.200 -0.021 0.000 1.063 47 S CB 0.144 63.310 63.200 -0.056 0.000 0.848 47 S HN -0.016 nan 8.310 nan 0.000 0.499 48 R N 2.257 122.750 120.500 -0.012 0.000 2.073 48 R HA -0.062 4.278 4.340 0.001 0.000 0.234 48 R C 1.926 178.230 176.300 0.007 0.000 1.134 48 R CA 1.759 57.859 56.100 -0.000 0.000 0.952 48 R CB -0.337 29.960 30.300 -0.005 0.000 0.850 48 R HN 0.809 nan 8.270 nan 0.000 0.433 49 S N -0.929 114.765 115.700 -0.011 0.000 2.666 49 S HA 0.227 4.697 4.470 0.001 0.000 0.239 49 S C 0.344 174.940 174.600 -0.006 0.000 1.031 49 S CA -0.533 57.667 58.200 -0.000 0.000 1.015 49 S CB 0.396 63.591 63.200 -0.008 0.000 0.981 49 S HN -0.022 nan 8.310 nan 0.000 0.547 50 L N 2.612 123.801 121.223 -0.056 0.000 2.265 50 L HA 0.528 4.868 4.340 0.001 0.000 0.289 50 L C -0.230 176.712 176.870 0.119 0.000 1.033 50 L CA -0.485 54.292 54.840 -0.106 0.000 0.814 50 L CB 1.379 43.105 42.059 -0.556 0.000 1.203 50 L HN 0.071 nan 8.230 nan 0.000 0.423 51 Q N 2.118 122.101 119.800 0.304 0.000 2.299 51 Q HA 0.220 4.560 4.340 0.001 0.000 0.246 51 Q C 0.323 176.608 176.000 0.474 0.000 0.935 51 Q CA 0.136 56.137 55.803 0.330 0.000 0.887 51 Q CB 1.399 30.292 28.738 0.259 0.000 1.223 51 Q HN 0.362 nan 8.270 nan 0.000 0.439 52 K N 1.136 121.714 120.400 0.296 0.000 2.373 52 K HA 0.327 4.648 4.320 0.001 0.000 0.200 52 K C -0.335 176.278 176.600 0.022 0.000 1.054 52 K CA 0.213 56.590 56.287 0.149 0.000 1.065 52 K CB 0.840 33.368 32.500 0.047 0.000 0.886 52 K HN 0.470 nan 8.250 nan 0.000 0.546 53 I N 0.338 120.972 120.570 0.107 0.000 2.533 53 I HA 0.225 4.396 4.170 0.001 0.000 0.290 53 I C -0.752 175.446 176.117 0.134 0.000 1.056 53 I CA -0.735 60.587 61.300 0.036 0.000 1.057 53 I CB 2.194 40.218 38.000 0.039 0.000 1.240 53 I HN -0.157 nan 8.210 nan 0.000 0.423 54 S N 4.225 119.941 115.700 0.027 0.000 2.596 54 S HA 0.333 4.803 4.470 0.001 0.000 0.270 54 S C -1.247 172.958 174.600 -0.658 0.000 1.155 54 S CA -0.688 57.334 58.200 -0.297 0.000 0.827 54 S CB 1.953 65.067 63.200 -0.143 0.000 1.130 54 S HN 0.699 nan 8.310 nan 0.000 0.467 55 E N 2.281 121.788 120.200 -1.154 0.000 2.331 55 E HA 0.362 4.712 4.350 0.001 0.000 0.272 55 E C -0.030 176.421 176.600 -0.248 0.000 1.036 55 E CA -0.405 55.536 56.400 -0.765 0.000 0.864 55 E CB 0.648 29.913 29.700 -0.725 0.000 1.035 55 E HN 0.673 nan 8.360 nan 0.000 0.408 56 L N 3.169 124.378 121.223 -0.022 0.000 2.515 56 L HA 0.274 4.615 4.340 0.001 0.000 0.202 56 L C 0.016 177.020 176.870 0.224 0.000 1.056 56 L CA 0.012 54.906 54.840 0.089 0.000 0.847 56 L CB 0.436 42.606 42.059 0.185 0.000 1.131 56 L HN 0.612 nan 8.230 nan 0.000 0.484 57 Y N -0.890 119.444 120.300 0.057 0.000 2.840 57 Y HA 0.129 4.679 4.550 0.001 0.000 0.324 57 Y C 0.406 176.360 175.900 0.091 0.000 1.378 57 Y CA -1.094 57.049 58.100 0.072 0.000 1.077 57 Y CB 0.745 39.260 38.460 0.092 0.000 1.361 57 Y HN -0.084 nan 8.280 nan 0.000 0.459 58 D N 0.250 120.561 120.400 -0.148 0.000 2.204 58 D HA -0.206 4.435 4.640 0.001 0.000 0.189 58 D C 0.966 177.320 176.300 0.090 0.000 1.006 58 D CA 2.091 56.065 54.000 -0.044 0.000 0.855 58 D CB 0.161 40.954 40.800 -0.011 0.000 0.946 58 D HN 0.298 nan 8.370 nan 0.000 0.448 59 R N -0.549 120.028 120.500 0.129 0.000 2.596 59 R HA 0.284 4.624 4.340 0.001 0.000 0.369 59 R C -0.645 175.752 176.300 0.163 0.000 1.042 59 R CA -0.117 56.035 56.100 0.085 0.000 1.120 59 R CB 0.689 30.922 30.300 -0.111 0.000 1.353 59 R HN 0.047 nan 8.270 nan 0.000 0.564 60 V N 0.433 120.485 119.914 0.231 0.000 2.417 60 V HA 0.691 4.812 4.120 0.001 0.000 0.291 60 V C 0.539 176.810 176.094 0.296 0.000 1.024 60 V CA -0.921 61.538 62.300 0.266 0.000 0.861 60 V CB 1.790 33.771 31.823 0.263 0.000 0.985 60 V HN 0.278 nan 8.190 nan 0.000 0.436 61 G N 2.696 111.720 108.800 0.372 0.000 2.489 61 G HA2 0.752 4.712 3.960 0.001 0.000 0.327 61 G HA3 0.752 4.712 3.960 0.001 0.000 0.327 61 G C -1.671 173.404 174.900 0.292 0.000 1.189 61 G CA -0.545 44.776 45.100 0.368 0.000 0.962 61 G HN 0.564 nan 8.290 nan 0.000 0.486 62 F N 0.421 120.271 119.950 -0.168 0.000 2.569 62 F HA 0.736 5.264 4.527 0.001 0.000 0.312 62 F C -0.363 175.179 175.800 -0.430 0.000 1.109 62 F CA -0.717 57.169 58.000 -0.190 0.000 0.919 62 F CB 2.147 41.091 39.000 -0.094 0.000 1.211 62 F HN 0.781 nan 8.300 nan 0.000 0.446 63 A N 3.872 126.145 122.820 -0.911 0.000 2.520 63 A HA 0.981 5.301 4.320 0.001 0.000 0.298 63 A C -1.780 175.229 177.584 -0.958 0.000 1.051 63 A CA -0.114 51.485 52.037 -0.731 0.000 0.690 63 A CB 1.406 20.209 19.000 -0.327 0.000 1.281 63 A HN 1.686 nan 8.150 nan 0.000 0.402 64 A N 0.116 122.446 122.820 -0.816 0.000 2.594 64 A HA 1.022 5.342 4.320 0.001 0.000 0.291 64 A C -0.562 176.585 177.584 -0.728 0.000 1.105 64 A CA -0.047 51.481 52.037 -0.848 0.000 0.694 64 A CB 1.311 19.663 19.000 -1.079 0.000 1.291 64 A HN 2.620 nan 8.150 nan 0.000 0.410 65 A N -0.406 122.144 122.820 -0.451 0.000 2.449 65 A HA 1.021 5.341 4.320 0.001 0.000 0.302 65 A C 0.263 177.875 177.584 0.047 0.000 1.048 65 A CA 0.303 52.233 52.037 -0.177 0.000 0.708 65 A CB 1.191 20.145 19.000 -0.076 0.000 1.274 65 A HN 2.890 nan 8.150 nan 0.000 0.410 66 G N 0.579 109.511 108.800 0.221 0.000 2.265 66 G HA2 0.112 4.072 3.960 0.001 0.000 0.246 66 G HA3 0.112 4.072 3.960 0.001 0.000 0.246 66 G C -0.565 174.541 174.900 0.344 0.000 1.299 66 G CA -0.350 44.905 45.100 0.258 0.000 1.117 66 G HN 0.844 nan 8.290 nan 0.000 0.485 67 K N 0.620 121.132 120.400 0.187 0.000 2.378 67 K HA 0.364 4.684 4.320 0.001 0.000 0.288 67 K C 1.308 177.771 176.600 -0.228 0.000 1.057 67 K CA -0.197 56.104 56.287 0.023 0.000 0.971 67 K CB 0.122 32.575 32.500 -0.079 0.000 0.975 67 K HN 0.440 nan 8.250 nan 0.000 0.475 68 F N 5.343 125.012 119.950 -0.469 0.000 2.027 68 F HA -0.373 4.154 4.527 0.000 0.000 0.297 68 F C 1.725 176.987 175.800 -0.896 0.000 1.129 68 F CA 2.711 60.067 58.000 -1.073 0.000 1.195 68 F CB -0.444 38.279 39.000 -0.461 0.000 0.960 68 F HN 0.824 nan 8.300 nan 0.000 0.485 69 N N -0.572 117.880 118.700 -0.415 0.000 2.258 69 N HA -0.231 4.510 4.740 0.001 0.000 0.187 69 N C 1.426 176.663 175.510 -0.456 0.000 1.012 69 N CA 1.844 54.661 53.050 -0.388 0.000 0.870 69 N CB -0.635 37.774 38.487 -0.129 0.000 0.977 69 N HN 0.581 nan 8.380 nan 0.000 0.434 70 E N -0.237 119.661 120.200 -0.502 0.000 2.086 70 E HA -0.084 4.266 4.350 0.001 0.000 0.190 70 E C 1.446 177.966 176.600 -0.135 0.000 0.975 70 E CA 1.041 57.127 56.400 -0.523 0.000 0.813 70 E CB -0.199 28.962 29.700 -0.898 0.000 0.768 70 E HN 0.691 nan 8.360 nan 0.000 0.457 71 F N 0.866 120.759 119.950 -0.094 0.000 2.615 71 F HA 0.148 4.675 4.527 0.000 0.000 0.297 71 F C 1.545 177.328 175.800 -0.027 0.000 1.124 71 F CA 0.627 58.655 58.000 0.047 0.000 1.451 71 F CB -0.450 38.598 39.000 0.080 0.000 1.103 71 F HN -0.152 nan 8.300 nan 0.000 0.569 72 D N 0.489 120.653 120.400 -0.394 0.000 2.183 72 D HA -0.184 4.456 4.640 0.001 0.000 0.203 72 D C 2.031 178.228 176.300 -0.171 0.000 0.969 72 D CA 1.155 54.926 54.000 -0.381 0.000 0.842 72 D CB -0.301 39.940 40.800 -0.932 0.000 0.957 72 D HN 0.186 nan 8.370 nan 0.000 0.484 73 N N -0.081 118.551 118.700 -0.113 0.000 2.043 73 N HA -0.124 4.616 4.740 0.001 0.000 0.193 73 N C 2.006 177.573 175.510 0.096 0.000 1.037 73 N CA 0.869 53.931 53.050 0.021 0.000 0.851 73 N CB -0.174 38.393 38.487 0.134 0.000 1.027 73 N HN 0.295 nan 8.380 nan 0.000 0.422 74 L N 0.839 122.182 121.223 0.201 0.000 2.083 74 L HA -0.119 4.221 4.340 0.001 0.000 0.209 74 L C 2.718 179.696 176.870 0.179 0.000 1.083 74 L CA 0.844 55.856 54.840 0.288 0.000 0.752 74 L CB -0.385 41.891 42.059 0.361 0.000 0.899 74 L HN 0.190 nan 8.230 nan 0.000 0.433 75 R N 0.535 120.959 120.500 -0.127 0.000 2.083 75 R HA -0.175 4.165 4.340 0.001 0.000 0.237 75 R C 2.494 178.643 176.300 -0.251 0.000 1.137 75 R CA 1.538 57.275 56.100 -0.604 0.000 0.951 75 R CB -0.069 29.809 30.300 -0.703 0.000 0.851 75 R HN 0.284 nan 8.270 nan 0.000 0.434 76 R N -0.759 119.665 120.500 -0.125 0.000 2.073 76 R HA -0.076 4.264 4.340 0.001 0.000 0.234 76 R C 2.410 178.698 176.300 -0.020 0.000 1.134 76 R CA 1.380 57.440 56.100 -0.066 0.000 0.952 76 R CB -0.579 29.695 30.300 -0.043 0.000 0.850 76 R HN 0.393 nan 8.270 nan 0.000 0.433 77 G N 0.146 108.955 108.800 0.015 0.000 2.442 77 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 77 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 77 G C 1.482 176.389 174.900 0.011 0.000 1.141 77 G CA 0.894 46.011 45.100 0.028 0.000 0.763 77 G HN 0.465 nan 8.290 nan 0.000 0.554 78 G N 1.095 109.896 108.800 0.002 0.000 2.421 78 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 78 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 78 G C 1.771 176.694 174.900 0.038 0.000 1.171 78 G CA 0.812 45.880 45.100 -0.054 0.000 0.775 78 G HN 0.436 nan 8.290 nan 0.000 0.543 79 I N 0.332 120.909 120.570 0.012 0.000 2.226 79 I HA -0.214 3.956 4.170 0.001 0.000 0.245 79 I C 2.840 178.992 176.117 0.057 0.000 1.100 79 I CA 1.462 62.785 61.300 0.039 0.000 1.374 79 I CB -0.193 37.800 38.000 -0.012 0.000 1.057 79 I HN 0.202 nan 8.210 nan 0.000 0.413 80 Q N 1.092 120.916 119.800 0.041 0.000 2.030 80 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 80 Q C 2.099 178.124 176.000 0.041 0.000 0.986 80 Q CA 2.100 57.924 55.803 0.035 0.000 0.843 80 Q CB -0.641 28.116 28.738 0.032 0.000 0.904 80 Q HN 0.482 nan 8.270 nan 0.000 0.420 81 F N 0.243 120.148 119.950 -0.075 0.000 2.095 81 F HA -0.158 4.370 4.527 0.001 0.000 0.298 81 F C 1.945 177.685 175.800 -0.099 0.000 1.104 81 F CA 1.829 59.772 58.000 -0.095 0.000 1.232 81 F CB -0.743 38.161 39.000 -0.159 0.000 0.987 81 F HN 0.166 nan 8.300 nan 0.000 0.475 82 A N 0.160 122.990 122.820 0.016 0.000 1.865 82 A HA -0.224 4.097 4.320 0.001 0.000 0.217 82 A C 2.030 179.474 177.584 -0.234 0.000 1.191 82 A CA 2.084 54.006 52.037 -0.190 0.000 0.623 82 A CB -1.181 17.798 19.000 -0.036 0.000 0.826 82 A HN 0.467 nan 8.150 nan 0.000 0.444 83 D N -0.729 119.692 120.400 0.036 0.000 2.144 83 D HA -0.093 4.547 4.640 0.001 0.000 0.199 83 D C 2.026 178.353 176.300 0.045 0.000 0.984 83 D CA 1.818 55.907 54.000 0.147 0.000 0.834 83 D CB -0.614 40.257 40.800 0.118 0.000 0.955 83 D HN 0.417 nan 8.370 nan 0.000 0.465 84 T N 0.999 115.514 114.554 -0.065 0.000 2.737 84 T HA -0.097 4.254 4.350 0.001 0.000 0.265 84 T C 1.963 176.606 174.700 -0.095 0.000 1.038 84 T CA 0.715 62.772 62.100 -0.071 0.000 1.144 84 T CB 0.175 68.965 68.868 -0.130 0.000 0.866 84 T HN 0.007 nan 8.240 nan 0.000 0.434 85 R N 0.795 121.134 120.500 -0.267 0.000 2.073 85 R HA 0.016 4.356 4.340 0.001 0.000 0.234 85 R C 2.833 179.129 176.300 -0.007 0.000 1.134 85 R CA 1.572 57.566 56.100 -0.177 0.000 0.952 85 R CB -1.383 28.665 30.300 -0.420 0.000 0.850 85 R HN 0.497 nan 8.270 nan 0.000 0.433 86 G N -0.409 108.348 108.800 -0.072 0.000 2.442 86 G HA2 -0.319 3.641 3.960 0.001 0.000 0.219 86 G HA3 -0.319 3.641 3.960 0.001 0.000 0.219 86 G C 1.449 176.428 174.900 0.132 0.000 1.141 86 G CA 0.774 45.923 45.100 0.081 0.000 0.763 86 G HN 0.376 nan 8.290 nan 0.000 0.554 87 Y N 1.698 122.001 120.300 0.006 0.000 2.220 87 Y HA 0.225 4.775 4.550 0.000 0.000 0.291 87 Y C 2.845 178.680 175.900 -0.109 0.000 1.129 87 Y CA 0.993 59.077 58.100 -0.027 0.000 1.161 87 Y CB -0.275 38.164 38.460 -0.034 0.000 0.997 87 Y HN 0.223 nan 8.280 nan 0.000 0.522 88 A N -1.293 121.405 122.820 -0.202 0.000 2.015 88 A HA -0.029 4.291 4.320 0.001 0.000 0.219 88 A C 0.845 177.931 177.584 -0.830 0.000 1.163 88 A CA 1.427 53.159 52.037 -0.509 0.000 0.646 88 A CB -0.599 18.102 19.000 -0.499 0.000 0.806 88 A HN 0.563 nan 8.150 nan 0.000 0.448 89 Y N -1.807 118.412 120.300 -0.135 0.000 2.502 89 Y HA 0.510 5.060 4.550 0.001 0.000 0.106 89 Y C 0.164 176.008 175.900 -0.093 0.000 0.968 89 Y CA -0.309 57.727 58.100 -0.107 0.000 1.766 89 Y CB 0.073 38.482 38.460 -0.086 0.000 1.112 89 Y HN 0.199 nan 8.280 nan 0.000 0.272 90 D N -1.572 118.919 120.400 0.152 0.000 2.596 90 D HA 0.355 4.996 4.640 0.001 0.000 0.234 90 D C 0.373 176.750 176.300 0.129 0.000 1.181 90 D CA -0.508 53.544 54.000 0.087 0.000 0.856 90 D CB 1.532 42.369 40.800 0.061 0.000 1.498 90 D HN 0.167 nan 8.370 nan 0.000 0.446 91 R N 0.671 121.274 120.500 0.171 0.000 2.096 91 R HA -0.110 4.230 4.340 0.001 0.000 0.240 91 R C 1.577 178.055 176.300 0.297 0.000 1.139 91 R CA 1.162 57.452 56.100 0.317 0.000 0.952 91 R CB -0.154 30.307 30.300 0.269 0.000 0.854 91 R HN 0.368 nan 8.270 nan 0.000 0.436 92 R N 0.519 121.119 120.500 0.166 0.000 2.357 92 R HA -0.054 4.287 4.340 0.001 0.000 0.202 92 R C 0.820 177.176 176.300 0.095 0.000 1.047 92 R CA 0.557 56.724 56.100 0.111 0.000 1.034 92 R CB 0.077 30.350 30.300 -0.046 0.000 0.875 92 R HN 0.294 nan 8.270 nan 0.000 0.473 93 D N -0.139 120.304 120.400 0.071 0.000 2.350 93 D HA 0.006 4.646 4.640 0.001 0.000 0.213 93 D C 0.031 176.319 176.300 -0.020 0.000 1.031 93 D CA 0.427 54.432 54.000 0.008 0.000 0.861 93 D CB 0.585 41.373 40.800 -0.020 0.000 0.926 93 D HN -0.060 nan 8.370 nan 0.000 0.520 94 V N 1.697 121.599 119.914 -0.020 0.000 2.498 94 V HA 0.267 4.387 4.120 0.001 0.000 0.279 94 V C 0.715 176.826 176.094 0.027 0.000 1.048 94 V CA -0.031 62.202 62.300 -0.113 0.000 0.967 94 V CB 1.374 32.886 31.823 -0.518 0.000 0.988 94 V HN 0.146 nan 8.190 nan 0.000 0.473 95 T N 0.949 115.521 114.554 0.029 0.000 2.896 95 T HA 0.547 4.897 4.350 0.001 0.000 0.297 95 T C 1.067 175.799 174.700 0.054 0.000 1.108 95 T CA 0.006 62.148 62.100 0.070 0.000 1.004 95 T CB 1.794 70.696 68.868 0.058 0.000 1.159 95 T HN 0.658 nan 8.240 nan 0.000 0.499 96 G N 0.352 109.206 108.800 0.090 0.000 2.422 96 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 96 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 96 G C 1.400 176.204 174.900 -0.160 0.000 1.146 96 G CA 0.771 45.921 45.100 0.084 0.000 0.769 96 G HN 0.871 nan 8.290 nan 0.000 0.547 97 R N 0.161 120.542 120.500 -0.197 0.000 2.073 97 R HA -0.103 4.237 4.340 0.001 0.000 0.234 97 R C 2.672 178.786 176.300 -0.309 0.000 1.134 97 R CA 1.769 57.604 56.100 -0.442 0.000 0.952 97 R CB -0.331 29.875 30.300 -0.156 0.000 0.850 97 R HN 0.457 nan 8.270 nan 0.000 0.433 98 Q N 0.256 119.967 119.800 -0.148 0.000 2.061 98 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 98 Q C 2.332 178.194 176.000 -0.231 0.000 0.984 98 Q CA 1.781 57.518 55.803 -0.110 0.000 0.846 98 Q CB -0.162 28.606 28.738 0.050 0.000 0.902 98 Q HN 0.366 nan 8.270 nan 0.000 0.421 99 L N 0.180 121.295 121.223 -0.180 0.000 2.046 99 L HA -0.211 4.129 4.340 0.001 0.000 0.208 99 L C 2.518 179.245 176.870 -0.239 0.000 1.077 99 L CA 1.085 55.763 54.840 -0.270 0.000 0.747 99 L CB -0.571 41.467 42.059 -0.034 0.000 0.896 99 L HN 0.225 nan 8.230 nan 0.000 0.432 100 A N -0.088 122.626 122.820 -0.177 0.000 1.877 100 A HA -0.261 4.059 4.320 0.001 0.000 0.216 100 A C 2.173 179.673 177.584 -0.141 0.000 1.186 100 A CA 2.027 53.992 52.037 -0.120 0.000 0.620 100 A CB -0.744 17.973 19.000 -0.471 0.000 0.822 100 A HN 0.461 nan 8.150 nan 0.000 0.443 101 N N 0.356 118.912 118.700 -0.241 0.000 2.061 101 N HA -0.149 4.592 4.740 0.001 0.000 0.193 101 N C 1.715 177.088 175.510 -0.228 0.000 1.030 101 N CA 1.922 54.852 53.050 -0.201 0.000 0.856 101 N CB -0.405 37.964 38.487 -0.197 0.000 1.023 101 N HN 0.215 nan 8.380 nan 0.000 0.424 102 V N 0.469 120.145 119.914 -0.397 0.000 2.343 102 V HA -0.217 3.903 4.120 0.001 0.000 0.247 102 V C 1.923 177.808 176.094 -0.348 0.000 1.051 102 V CA 1.398 63.378 62.300 -0.533 0.000 1.036 102 V CB -0.813 30.351 31.823 -1.099 0.000 0.654 102 V HN 0.249 nan 8.190 nan 0.000 0.451 103 Y N 0.735 120.914 120.300 -0.201 0.000 2.181 103 Y HA -0.133 4.418 4.550 0.001 0.000 0.288 103 Y C 2.547 178.393 175.900 -0.090 0.000 1.146 103 Y CA 0.968 59.007 58.100 -0.102 0.000 1.164 103 Y CB -1.192 37.248 38.460 -0.033 0.000 0.982 103 Y HN 0.178 nan 8.280 nan 0.000 0.515 104 A N -0.176 122.677 122.820 0.055 0.000 1.873 104 A HA -0.325 3.995 4.320 0.001 0.000 0.218 104 A C 2.253 179.820 177.584 -0.028 0.000 1.193 104 A CA 2.168 54.201 52.037 -0.007 0.000 0.629 104 A CB -0.945 18.031 19.000 -0.040 0.000 0.826 104 A HN 0.544 nan 8.150 nan 0.000 0.447 105 Q N -1.079 118.687 119.800 -0.057 0.000 2.119 105 Q HA -0.145 4.196 4.340 0.001 0.000 0.201 105 Q C 2.049 178.025 176.000 -0.041 0.000 0.972 105 Q CA 1.941 57.710 55.803 -0.056 0.000 0.847 105 Q CB -0.215 28.473 28.738 -0.084 0.000 0.903 105 Q HN 0.671 nan 8.270 nan 0.000 0.433 106 T N 1.352 115.880 114.554 -0.043 0.000 2.701 106 T HA -0.112 4.238 4.350 0.001 0.000 0.263 106 T C 1.865 176.550 174.700 -0.026 0.000 1.040 106 T CA 1.122 63.202 62.100 -0.034 0.000 1.147 106 T CB -0.256 68.604 68.868 -0.015 0.000 0.865 106 T HN 0.224 nan 8.240 nan 0.000 0.426 107 L N 0.789 122.018 121.223 0.010 0.000 2.083 107 L HA -0.020 4.320 4.340 0.001 0.000 0.209 107 L C 3.007 179.910 176.870 0.056 0.000 1.083 107 L CA 1.285 56.135 54.840 0.017 0.000 0.752 107 L CB -1.001 41.084 42.059 0.044 0.000 0.899 107 L HN 0.388 nan 8.230 nan 0.000 0.433 108 G N -0.773 108.044 108.800 0.028 0.000 2.476 108 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 108 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 108 G C 1.560 176.522 174.900 0.104 0.000 1.164 108 G CA 1.466 46.599 45.100 0.056 0.000 0.768 108 G HN 0.304 nan 8.290 nan 0.000 0.560 109 T N 1.254 115.835 114.554 0.044 0.000 2.777 109 T HA -0.021 4.329 4.350 0.001 0.000 0.266 109 T C 2.399 177.118 174.700 0.031 0.000 1.040 109 T CA 0.990 63.108 62.100 0.030 0.000 1.141 109 T CB -0.148 68.717 68.868 -0.005 0.000 0.868 109 T HN 0.261 nan 8.240 nan 0.000 0.444 110 I N 0.401 120.973 120.570 0.003 0.000 2.127 110 I HA -0.169 4.001 4.170 0.001 0.000 0.241 110 I C 2.159 178.322 176.117 0.078 0.000 1.075 110 I CA 1.485 62.768 61.300 -0.029 0.000 1.334 110 I CB -0.470 37.408 38.000 -0.203 0.000 1.040 110 I HN 0.135 nan 8.210 nan 0.000 0.405 111 F N 1.560 121.522 119.950 0.019 0.000 2.192 111 F HA -0.284 4.243 4.527 0.000 0.000 0.301 111 F C 2.407 178.240 175.800 0.055 0.000 1.079 111 F CA 2.064 60.110 58.000 0.077 0.000 1.303 111 F CB -0.408 38.656 39.000 0.106 0.000 1.024 111 F HN -0.011 nan 8.300 nan 0.000 0.494 112 T N -0.623 113.974 114.554 0.073 0.000 2.837 112 T HA -0.056 4.294 4.350 0.001 0.000 0.248 112 T C 1.522 176.194 174.700 -0.046 0.000 1.033 112 T CA 1.412 63.509 62.100 -0.006 0.000 1.150 112 T CB -0.109 68.800 68.868 0.069 0.000 0.865 112 T HN 0.285 nan 8.240 nan 0.000 0.425 113 E N 0.500 120.690 120.200 -0.016 0.000 2.472 113 E HA 0.160 4.511 4.350 0.001 0.000 0.196 113 E C 0.543 177.132 176.600 -0.019 0.000 1.033 113 E CA -0.023 56.366 56.400 -0.019 0.000 0.886 113 E CB 0.445 30.141 29.700 -0.007 0.000 0.944 113 E HN 0.467 nan 8.360 nan 0.000 0.492 114 Q N 0.079 119.868 119.800 -0.017 0.000 2.227 114 Q HA 0.350 4.690 4.340 0.001 0.000 0.245 114 Q C 0.953 176.951 176.000 -0.003 0.000 0.926 114 Q CA -0.139 55.667 55.803 0.004 0.000 0.895 114 Q CB 1.569 30.326 28.738 0.032 0.000 1.230 114 Q HN 0.090 nan 8.270 nan 0.000 0.450 115 A N 2.876 125.703 122.820 0.013 0.000 1.869 115 A HA -0.203 4.118 4.320 0.001 0.000 0.218 115 A C 0.846 178.430 177.584 0.000 0.000 1.203 115 A CA 1.765 53.805 52.037 0.004 0.000 0.638 115 A CB -0.029 18.981 19.000 0.016 0.000 0.831 115 A HN 0.601 nan 8.150 nan 0.000 0.450 116 K N -0.489 119.933 120.400 0.036 0.000 2.316 116 K HA 0.510 4.831 4.320 0.001 0.000 0.251 116 K C -3.132 173.533 176.600 0.108 0.000 0.934 116 K CA -2.432 53.879 56.287 0.041 0.000 0.802 116 K CB 1.737 34.263 32.500 0.042 0.000 1.171 116 K HN -0.015 nan 8.250 nan 0.000 0.426 117 P HA 0.054 nan 4.420 nan 0.000 0.274 117 P C -1.260 176.247 177.300 0.345 0.000 1.246 117 P CA -0.227 63.012 63.100 0.232 0.000 0.795 117 P CB 0.254 32.101 31.700 0.244 0.000 1.006 118 Y N 0.825 121.231 120.300 0.176 0.000 2.365 118 Y HA 0.099 4.650 4.550 0.000 0.000 0.340 118 Y C 0.993 176.976 175.900 0.139 0.000 1.016 118 Y CA -0.182 58.002 58.100 0.140 0.000 1.196 118 Y CB 0.050 38.602 38.460 0.153 0.000 1.167 118 Y HN 0.368 nan 8.280 nan 0.000 0.509 119 E N 3.808 124.081 120.200 0.122 0.000 2.148 119 E HA 0.285 4.636 4.350 0.001 0.000 0.308 119 E C -0.633 176.049 176.600 0.136 0.000 1.278 119 E CA -0.266 56.181 56.400 0.079 0.000 1.368 119 E CB -0.101 29.608 29.700 0.016 0.000 1.229 119 E HN 0.389 nan 8.360 nan 0.000 0.494 120 V N -1.787 118.258 119.914 0.219 0.000 3.159 120 V HA 0.601 4.721 4.120 0.001 0.000 0.308 120 V C -0.914 175.286 176.094 0.177 0.000 1.190 120 V CA -1.081 61.350 62.300 0.218 0.000 1.037 120 V CB 2.485 34.482 31.823 0.289 0.000 1.060 120 V HN 0.260 nan 8.190 nan 0.000 0.437 121 E N 1.142 121.382 120.200 0.068 0.000 2.287 121 E HA 0.684 5.034 4.350 0.001 0.000 0.274 121 E C -1.823 174.694 176.600 -0.139 0.000 0.896 121 E CA -0.660 55.740 56.400 -0.000 0.000 0.788 121 E CB 2.045 31.755 29.700 0.017 0.000 1.244 121 E HN 0.833 nan 8.360 nan 0.000 0.408 122 L N 2.356 123.468 121.223 -0.185 0.000 2.319 122 L HA 0.731 5.072 4.340 0.001 0.000 0.267 122 L C -0.620 176.089 176.870 -0.268 0.000 1.011 122 L CA -1.235 53.383 54.840 -0.370 0.000 0.818 122 L CB 1.979 43.751 42.059 -0.478 0.000 1.316 122 L HN 0.573 nan 8.230 nan 0.000 0.432 123 C N 1.970 121.066 119.300 -0.340 0.000 2.481 123 C HA 0.760 5.220 4.460 0.001 0.000 0.324 123 C C -0.603 174.376 174.990 -0.019 0.000 1.170 123 C CA -0.340 58.620 59.018 -0.097 0.000 1.361 123 C CB 1.047 28.793 27.740 0.010 0.000 1.977 123 C HN 0.553 nan 8.230 nan 0.000 0.459 124 V N 5.642 125.654 119.914 0.165 0.000 2.459 124 V HA 0.857 4.977 4.120 0.001 0.000 0.295 124 V C 0.502 176.823 176.094 0.378 0.000 1.029 124 V CA 0.031 62.507 62.300 0.294 0.000 0.874 124 V CB 1.443 33.454 31.823 0.313 0.000 0.985 124 V HN 1.177 nan 8.190 nan 0.000 0.438 125 A N 4.117 127.185 122.820 0.413 0.000 2.413 125 A HA 0.920 5.240 4.320 0.001 0.000 0.307 125 A C -0.745 177.021 177.584 0.303 0.000 1.087 125 A CA -0.619 51.623 52.037 0.341 0.000 0.750 125 A CB 1.835 21.034 19.000 0.332 0.000 1.296 125 A HN 0.840 nan 8.150 nan 0.000 0.423 126 E N 0.596 120.923 120.200 0.211 0.000 2.308 126 E HA 0.590 4.940 4.350 0.001 0.000 0.275 126 E C -1.223 175.427 176.600 0.085 0.000 0.890 126 E CA -0.715 55.784 56.400 0.164 0.000 0.754 126 E CB 2.136 31.942 29.700 0.176 0.000 1.207 126 E HN 0.912 nan 8.360 nan 0.000 0.426 127 V N 0.402 120.346 119.914 0.050 0.000 3.103 127 V HA 0.940 5.060 4.120 0.001 0.000 0.318 127 V C 0.265 176.337 176.094 -0.037 0.000 1.114 127 V CA -0.498 61.805 62.300 0.004 0.000 1.020 127 V CB 1.149 32.976 31.823 0.006 0.000 1.085 127 V HN 0.854 nan 8.190 nan 0.000 0.446 128 A N 0.579 123.382 122.820 -0.028 0.000 2.386 128 A HA 0.401 4.721 4.320 0.001 0.000 0.246 128 A C 0.342 177.906 177.584 -0.033 0.000 1.089 128 A CA -0.234 51.795 52.037 -0.013 0.000 0.790 128 A CB -0.373 18.637 19.000 0.016 0.000 1.042 128 A HN 1.000 nan 8.150 nan 0.000 0.497 129 H N -0.816 118.299 119.070 0.075 0.000 2.607 129 H HA 0.108 4.664 4.556 0.001 0.000 0.367 129 H C -0.443 174.953 175.328 0.113 0.000 1.181 129 H CA 0.356 56.468 56.048 0.108 0.000 1.402 129 H CB 0.434 30.255 29.762 0.099 0.000 1.474 129 H HN 0.655 nan 8.280 nan 0.000 0.596 130 Y N 0.611 121.007 120.300 0.159 0.000 2.895 130 Y HA -0.052 4.498 4.550 0.001 0.000 0.334 130 Y C 1.508 177.456 175.900 0.080 0.000 1.261 130 Y CA 1.465 59.620 58.100 0.093 0.000 1.560 130 Y CB -0.077 38.431 38.460 0.080 0.000 1.253 130 Y HN 0.969 nan 8.280 nan 0.000 0.582 131 G N 3.576 111.955 108.800 -0.702 0.000 2.228 131 G HA2 -0.372 3.589 3.960 0.001 0.000 0.270 131 G HA3 -0.372 3.589 3.960 0.001 0.000 0.270 131 G C 0.373 175.161 174.900 -0.188 0.000 0.976 131 G CA 0.539 45.330 45.100 -0.515 0.000 0.636 131 G HN 0.770 nan 8.290 nan 0.000 0.542 132 E N 0.067 120.221 120.200 -0.077 0.000 2.342 132 E HA 0.572 4.923 4.350 0.001 0.000 0.257 132 E C -0.197 176.390 176.600 -0.023 0.000 1.150 132 E CA 0.152 56.547 56.400 -0.007 0.000 0.926 132 E CB 0.835 30.586 29.700 0.085 0.000 1.074 132 E HN 0.109 nan 8.360 nan 0.000 0.449 133 T N 2.363 116.912 114.554 -0.008 0.000 2.892 133 T HA 0.387 4.737 4.350 0.001 0.000 0.311 133 T C -1.332 173.367 174.700 -0.001 0.000 1.033 133 T CA -0.605 61.486 62.100 -0.016 0.000 0.991 133 T CB 0.214 69.069 68.868 -0.023 0.000 0.981 133 T HN 0.434 nan 8.240 nan 0.000 0.457 134 K N 3.379 123.777 120.400 -0.002 0.000 2.546 134 K HA 0.462 4.783 4.320 0.001 0.000 0.264 134 K C -0.838 175.753 176.600 -0.014 0.000 0.937 134 K CA -0.995 55.293 56.287 0.002 0.000 0.833 134 K CB 1.881 34.396 32.500 0.026 0.000 1.378 134 K HN 0.529 nan 8.250 nan 0.000 0.432 135 R N 3.507 123.995 120.500 -0.020 0.000 2.442 135 R HA 0.226 4.566 4.340 0.001 0.000 0.291 135 R C -2.198 174.075 176.300 -0.045 0.000 1.069 135 R CA -1.235 54.843 56.100 -0.037 0.000 1.022 135 R CB 0.465 30.736 30.300 -0.048 0.000 0.976 135 R HN 0.388 nan 8.270 nan 0.000 0.443 136 P HA -0.048 nan 4.420 nan 0.000 0.267 136 P C -1.182 176.068 177.300 -0.084 0.000 1.201 136 P CA 0.423 63.491 63.100 -0.054 0.000 0.775 136 P CB 0.554 32.218 31.700 -0.061 0.000 0.854 137 E N 1.035 121.195 120.200 -0.066 0.000 2.248 137 E HA 0.562 4.912 4.350 0.001 0.000 0.267 137 E C -0.925 175.565 176.600 -0.183 0.000 0.877 137 E CA -0.641 55.662 56.400 -0.163 0.000 0.759 137 E CB 1.464 31.128 29.700 -0.061 0.000 1.182 137 E HN 0.272 nan 8.360 nan 0.000 0.418 138 L N 2.877 123.868 121.223 -0.387 0.000 2.410 138 L HA 0.543 4.883 4.340 0.001 0.000 0.270 138 L C -1.366 175.229 176.870 -0.457 0.000 0.983 138 L CA -0.890 53.797 54.840 -0.256 0.000 0.822 138 L CB 1.105 43.051 42.059 -0.188 0.000 1.285 138 L HN 0.538 nan 8.230 nan 0.000 0.409 139 Y N 1.388 121.689 120.300 0.001 0.000 2.462 139 Y HA 0.607 5.157 4.550 0.000 0.000 0.346 139 Y C -0.260 175.626 175.900 -0.023 0.000 0.976 139 Y CA -0.726 57.367 58.100 -0.012 0.000 1.044 139 Y CB 2.339 40.809 38.460 0.017 0.000 1.230 139 Y HN 0.436 nan 8.280 nan 0.000 0.455 140 R N 2.860 123.421 120.500 0.101 0.000 2.480 140 R HA 0.739 5.079 4.340 0.001 0.000 0.306 140 R C -2.045 174.261 176.300 0.010 0.000 0.958 140 R CA -0.640 55.473 56.100 0.022 0.000 0.861 140 R CB 0.770 31.057 30.300 -0.022 0.000 1.171 140 R HN 0.675 nan 8.270 nan 0.000 0.445 141 I N 3.071 123.627 120.570 -0.023 0.000 2.433 141 I HA 0.323 4.494 4.170 0.001 0.000 0.292 141 I C 0.389 176.460 176.117 -0.076 0.000 1.001 141 I CA -0.404 60.872 61.300 -0.040 0.000 1.119 141 I CB 2.117 40.112 38.000 -0.009 0.000 1.289 141 I HN 0.664 nan 8.210 nan 0.000 0.438 142 T N 1.165 115.641 114.554 -0.131 0.000 2.948 142 T HA 0.341 4.692 4.350 0.001 0.000 0.285 142 T C 1.161 175.731 174.700 -0.217 0.000 1.019 142 T CA -0.441 61.545 62.100 -0.190 0.000 1.013 142 T CB 0.668 69.320 68.868 -0.359 0.000 1.117 142 T HN 0.606 nan 8.240 nan 0.000 0.533 143 Y N 0.571 120.843 120.300 -0.046 0.000 2.348 143 Y HA -0.117 4.434 4.550 0.000 0.000 0.285 143 Y C 1.588 177.399 175.900 -0.150 0.000 1.173 143 Y CA 1.545 59.641 58.100 -0.007 0.000 1.263 143 Y CB -0.955 37.545 38.460 0.065 0.000 0.974 143 Y HN 0.699 nan 8.280 nan 0.000 0.547 144 D N -0.783 119.137 120.400 -0.800 0.000 2.369 144 D HA 0.172 4.812 4.640 0.001 0.000 0.211 144 D C 1.653 177.701 176.300 -0.420 0.000 1.077 144 D CA 0.556 53.999 54.000 -0.928 0.000 0.842 144 D CB 0.111 40.097 40.800 -1.355 0.000 0.947 144 D HN 0.530 nan 8.370 nan 0.000 0.509 145 G N 0.141 108.775 108.800 -0.277 0.000 2.144 145 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 145 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 145 G C 0.073 174.883 174.900 -0.150 0.000 0.988 145 G CA 0.086 45.098 45.100 -0.146 0.000 0.659 145 G HN 0.359 nan 8.290 nan 0.000 0.522 146 S N -0.156 115.416 115.700 -0.214 0.000 2.565 146 S HA 0.709 5.179 4.470 0.001 0.000 0.274 146 S C 0.218 174.754 174.600 -0.108 0.000 1.309 146 S CA -0.002 58.100 58.200 -0.164 0.000 1.043 146 S CB 1.970 65.043 63.200 -0.210 0.000 0.939 146 S HN 0.731 nan 8.310 nan 0.000 0.504 147 I N 1.269 121.801 120.570 -0.063 0.000 2.828 147 I HA 0.806 4.976 4.170 0.001 0.000 0.302 147 I C -1.207 174.912 176.117 0.003 0.000 1.101 147 I CA -0.688 60.603 61.300 -0.014 0.000 1.031 147 I CB 1.762 39.766 38.000 0.005 0.000 1.231 147 I HN 0.731 nan 8.210 nan 0.000 0.427 148 A N 4.414 127.257 122.820 0.039 0.000 2.582 148 A HA 0.515 4.835 4.320 0.001 0.000 0.297 148 A C -2.157 175.425 177.584 -0.004 0.000 1.059 148 A CA -0.700 51.341 52.037 0.007 0.000 0.705 148 A CB 1.221 20.196 19.000 -0.042 0.000 1.279 148 A HN 0.673 nan 8.150 nan 0.000 0.404 149 D N 1.999 122.351 120.400 -0.081 0.000 2.303 149 D HA 0.498 5.138 4.640 0.001 0.000 0.236 149 D C -0.554 175.575 176.300 -0.284 0.000 1.068 149 D CA -0.357 53.468 54.000 -0.292 0.000 0.830 149 D CB 1.230 41.735 40.800 -0.490 0.000 1.109 149 D HN 0.283 nan 8.370 nan 0.000 0.496 150 E N 2.631 122.644 120.200 -0.312 0.000 2.301 150 E HA 0.245 4.595 4.350 0.001 0.000 0.275 150 E C -1.640 174.720 176.600 -0.399 0.000 1.030 150 E CA -2.107 54.091 56.400 -0.338 0.000 0.852 150 E CB 1.264 30.753 29.700 -0.352 0.000 1.060 150 E HN 0.275 nan 8.360 nan 0.000 0.401 151 P HA 0.061 nan 4.420 nan 0.000 0.226 151 P C 0.346 177.140 177.300 -0.844 0.000 1.161 151 P CA 1.074 63.804 63.100 -0.617 0.000 0.804 151 P CB 0.373 31.686 31.700 -0.646 0.000 0.829 152 H N -2.701 116.083 119.070 -0.476 0.000 2.545 152 H HA 0.330 4.886 4.556 0.001 0.000 0.251 152 H C 0.275 175.345 175.328 -0.430 0.000 0.934 152 H CA 0.021 55.721 56.048 -0.581 0.000 1.116 152 H CB 0.360 29.466 29.762 -1.093 0.000 1.439 152 H HN 0.063 nan 8.280 nan 0.000 0.445 153 F N -1.443 118.350 119.950 -0.261 0.000 2.713 153 F HA 0.680 5.207 4.527 0.000 0.000 0.311 153 F C -1.878 173.850 175.800 -0.120 0.000 1.141 153 F CA -1.589 56.310 58.000 -0.170 0.000 0.939 153 F CB 1.089 39.995 39.000 -0.157 0.000 1.325 153 F HN -0.271 nan 8.300 nan 0.000 0.453 154 V N 1.770 121.798 119.914 0.191 0.000 2.789 154 V HA 0.789 4.910 4.120 0.001 0.000 0.311 154 V C -1.106 175.083 176.094 0.159 0.000 1.073 154 V CA -0.852 61.514 62.300 0.111 0.000 0.921 154 V CB 1.955 33.791 31.823 0.022 0.000 1.009 154 V HN 0.832 nan 8.190 nan 0.000 0.426 155 V N 5.126 125.117 119.914 0.128 0.000 2.709 155 V HA 0.678 4.798 4.120 0.001 0.000 0.308 155 V C -0.434 175.687 176.094 0.046 0.000 1.062 155 V CA -0.390 61.962 62.300 0.088 0.000 0.901 155 V CB 1.881 33.761 31.823 0.095 0.000 1.003 155 V HN 0.912 nan 8.190 nan 0.000 0.425 156 M N 2.579 122.194 119.600 0.024 0.000 2.531 156 M HA 0.821 5.302 4.480 0.001 0.000 0.286 156 M C 0.048 176.352 176.300 0.006 0.000 1.232 156 M CA -0.437 54.866 55.300 0.006 0.000 0.877 156 M CB 2.503 35.084 32.600 -0.031 0.000 1.726 156 M HN 0.969 nan 8.290 nan 0.000 0.463 157 G N 0.755 109.566 108.800 0.018 0.000 2.879 157 G HA2 0.371 4.332 3.960 0.001 0.000 0.686 157 G HA3 0.371 4.332 3.960 0.001 0.000 0.686 157 G C 0.080 174.997 174.900 0.029 0.000 1.115 157 G CA -0.097 45.019 45.100 0.026 0.000 0.770 157 G HN 1.709 nan 8.290 nan 0.000 0.601 158 G N 0.635 109.455 108.800 0.033 0.000 2.566 158 G HA2 0.241 4.202 3.960 0.001 0.000 0.280 158 G HA3 0.241 4.202 3.960 0.001 0.000 0.280 158 G C 0.818 175.734 174.900 0.027 0.000 1.225 158 G CA 1.308 46.425 45.100 0.028 0.000 0.966 158 G HN 2.817 nan 8.290 nan 0.000 0.560 159 T N -1.745 112.822 114.554 0.022 0.000 2.782 159 T HA 0.542 4.893 4.350 0.001 0.000 0.298 159 T C 1.553 176.265 174.700 0.020 0.000 0.944 159 T CA 0.838 62.950 62.100 0.020 0.000 1.001 159 T CB 0.914 69.791 68.868 0.016 0.000 0.932 159 T HN 1.549 nan 8.240 nan 0.000 0.524 160 T N 1.055 115.624 114.554 0.026 0.000 2.852 160 T HA -0.036 4.314 4.350 0.001 0.000 0.256 160 T C 1.531 176.248 174.700 0.027 0.000 1.038 160 T CA 0.481 62.599 62.100 0.029 0.000 1.141 160 T CB -0.423 68.468 68.868 0.038 0.000 0.869 160 T HN 0.629 nan 8.240 nan 0.000 0.439 161 E N 2.264 122.480 120.200 0.028 0.000 2.113 161 E HA -0.171 4.179 4.350 0.001 0.000 0.210 161 E C -0.340 176.269 176.600 0.016 0.000 1.040 161 E CA 1.996 58.412 56.400 0.026 0.000 0.847 161 E CB -1.506 28.208 29.700 0.023 0.000 0.755 161 E HN 0.459 nan 8.360 nan 0.000 0.459 162 P HA -0.180 nan 4.420 nan 0.000 0.214 162 P C 1.466 178.758 177.300 -0.013 0.000 1.163 162 P CA 1.353 64.452 63.100 -0.001 0.000 0.889 162 P CB -0.081 31.619 31.700 -0.000 0.000 0.790 163 I N -1.199 119.363 120.570 -0.013 0.000 2.315 163 I HA -0.217 3.953 4.170 0.001 0.000 0.248 163 I C 2.329 178.410 176.117 -0.060 0.000 1.117 163 I CA 1.328 62.607 61.300 -0.035 0.000 1.404 163 I CB -0.943 37.043 38.000 -0.022 0.000 1.071 163 I HN -0.089 nan 8.210 nan 0.000 0.419 164 A N 1.596 124.409 122.820 -0.012 0.000 1.845 164 A HA -0.212 4.109 4.320 0.001 0.000 0.215 164 A C 2.146 179.724 177.584 -0.009 0.000 1.195 164 A CA 1.940 53.992 52.037 0.027 0.000 0.616 164 A CB -0.775 18.286 19.000 0.101 0.000 0.832 164 A HN 0.412 nan 8.150 nan 0.000 0.443 165 N N 0.509 119.212 118.700 0.006 0.000 2.069 165 N HA -0.170 4.570 4.740 0.001 0.000 0.191 165 N C 1.962 177.450 175.510 -0.036 0.000 1.031 165 N CA 1.667 54.719 53.050 0.003 0.000 0.852 165 N CB -0.640 37.851 38.487 0.007 0.000 1.018 165 N HN 0.479 nan 8.380 nan 0.000 0.423 166 A N 1.045 123.832 122.820 -0.056 0.000 1.948 166 A HA -0.129 4.191 4.320 0.001 0.000 0.220 166 A C 2.247 179.759 177.584 -0.119 0.000 1.177 166 A CA 1.141 53.136 52.037 -0.071 0.000 0.636 166 A CB -0.575 18.386 19.000 -0.065 0.000 0.815 166 A HN 0.198 nan 8.150 nan 0.000 0.449 167 L N -0.463 120.630 121.223 -0.217 0.000 2.162 167 L HA 0.029 4.370 4.340 0.001 0.000 0.205 167 L C 2.255 178.911 176.870 -0.357 0.000 1.086 167 L CA 2.147 56.752 54.840 -0.393 0.000 0.778 167 L CB -0.543 41.063 42.059 -0.756 0.000 0.928 167 L HN 0.465 nan 8.230 nan 0.000 0.446 168 K N -0.035 120.235 120.400 -0.217 0.000 2.173 168 K HA -0.251 4.069 4.320 0.001 0.000 0.207 168 K C 1.729 178.367 176.600 0.063 0.000 1.046 168 K CA 2.050 58.379 56.287 0.069 0.000 0.929 168 K CB 0.020 32.599 32.500 0.133 0.000 0.720 168 K HN 0.698 nan 8.250 nan 0.000 0.453 169 E N -1.235 118.968 120.200 0.005 0.000 2.364 169 E HA -0.038 4.312 4.350 0.001 0.000 0.196 169 E C 1.671 178.275 176.600 0.006 0.000 0.990 169 E CA 0.669 57.077 56.400 0.013 0.000 0.886 169 E CB 0.143 29.842 29.700 -0.002 0.000 0.866 169 E HN 0.102 nan 8.360 nan 0.000 0.493 170 S N -0.233 115.457 115.700 -0.017 0.000 2.528 170 S HA -0.031 4.439 4.470 0.001 0.000 0.219 170 S C 0.221 174.815 174.600 -0.010 0.000 0.985 170 S CA -0.566 57.617 58.200 -0.028 0.000 0.914 170 S CB -0.374 62.791 63.200 -0.058 0.000 0.776 170 S HN 0.414 nan 8.310 nan 0.000 0.526 171 Y N 2.701 122.950 120.300 -0.084 0.000 2.526 171 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 171 Y C -0.056 175.827 175.900 -0.030 0.000 1.156 171 Y CA -0.175 57.900 58.100 -0.043 0.000 1.419 171 Y CB 0.313 38.802 38.460 0.047 0.000 1.250 171 Y HN 0.221 nan 8.280 nan 0.000 0.540 172 A N 6.642 129.018 122.820 -0.740 0.000 2.330 172 A HA 0.371 4.692 4.320 0.001 0.000 0.313 172 A C -0.624 176.546 177.584 -0.689 0.000 1.124 172 A CA -0.879 50.843 52.037 -0.524 0.000 0.774 172 A CB 0.620 19.457 19.000 -0.272 0.000 1.198 172 A HN 0.829 nan 8.150 nan 0.000 0.465 173 E N 1.046 121.053 120.200 -0.320 0.000 2.398 173 E HA 0.025 4.376 4.350 0.001 0.000 0.263 173 E C -0.017 176.529 176.600 -0.090 0.000 1.046 173 E CA 0.254 56.595 56.400 -0.099 0.000 0.908 173 E CB 0.239 29.993 29.700 0.090 0.000 0.963 173 E HN 0.749 nan 8.360 nan 0.000 0.431 174 N N -0.048 118.634 118.700 -0.029 0.000 2.741 174 N HA -0.215 4.525 4.740 0.001 0.000 0.250 174 N C -1.099 174.405 175.510 -0.010 0.000 1.115 174 N CA 0.746 53.790 53.050 -0.011 0.000 0.724 174 N CB -0.949 37.532 38.487 -0.010 0.000 1.090 174 N HN 0.550 nan 8.380 nan 0.000 0.558 175 A N -0.137 122.659 122.820 -0.039 0.000 2.511 175 A HA 0.420 4.740 4.320 0.001 0.000 0.242 175 A C 0.954 178.585 177.584 0.079 0.000 1.069 175 A CA 0.679 52.696 52.037 -0.034 0.000 0.763 175 A CB 0.370 19.302 19.000 -0.113 0.000 1.001 175 A HN 0.552 nan 8.150 nan 0.000 0.498 176 S N 1.161 116.882 115.700 0.035 0.000 2.589 176 S HA 0.142 4.613 4.470 0.001 0.000 0.265 176 S C 1.296 175.901 174.600 0.008 0.000 1.342 176 S CA -0.012 58.226 58.200 0.063 0.000 1.005 176 S CB 0.215 63.424 63.200 0.014 0.000 0.909 176 S HN 1.178 nan 8.310 nan 0.000 0.555 177 L N 3.611 124.819 121.223 -0.025 0.000 2.012 177 L HA -0.041 4.299 4.340 0.001 0.000 0.210 177 L C 2.422 179.145 176.870 -0.244 0.000 1.073 177 L CA 2.735 57.372 54.840 -0.339 0.000 0.748 177 L CB -1.725 40.195 42.059 -0.232 0.000 0.891 177 L HN 0.947 nan 8.230 nan 0.000 0.431 178 T N -0.682 113.798 114.554 -0.123 0.000 2.708 178 T HA -0.168 4.182 4.350 0.001 0.000 0.266 178 T C 1.521 176.167 174.700 -0.090 0.000 1.037 178 T CA 1.499 63.542 62.100 -0.095 0.000 1.146 178 T CB -0.600 68.234 68.868 -0.057 0.000 0.865 178 T HN 0.486 nan 8.240 nan 0.000 0.435 179 D N 2.040 122.393 120.400 -0.078 0.000 2.117 179 D HA -0.067 4.573 4.640 0.001 0.000 0.197 179 D C 2.504 178.749 176.300 -0.092 0.000 0.987 179 D CA 1.299 55.254 54.000 -0.074 0.000 0.829 179 D CB -0.323 40.437 40.800 -0.067 0.000 0.961 179 D HN 0.463 nan 8.370 nan 0.000 0.460 180 A N 1.384 124.134 122.820 -0.116 0.000 1.908 180 A HA -0.162 4.158 4.320 0.001 0.000 0.218 180 A C 2.220 179.733 177.584 -0.120 0.000 1.181 180 A CA 1.020 52.984 52.037 -0.122 0.000 0.627 180 A CB -0.721 18.179 19.000 -0.167 0.000 0.818 180 A HN 0.194 nan 8.150 nan 0.000 0.445 181 L N -0.140 120.996 121.223 -0.145 0.000 2.046 181 L HA -0.098 4.242 4.340 0.001 0.000 0.208 181 L C 2.447 179.272 176.870 -0.076 0.000 1.077 181 L CA 2.395 57.168 54.840 -0.111 0.000 0.747 181 L CB -0.670 41.321 42.059 -0.114 0.000 0.896 181 L HN 0.483 nan 8.230 nan 0.000 0.432 182 R N -0.394 120.063 120.500 -0.072 0.000 2.081 182 R HA -0.154 4.186 4.340 0.001 0.000 0.235 182 R C 2.289 178.556 176.300 -0.056 0.000 1.131 182 R CA 2.020 58.086 56.100 -0.056 0.000 0.960 182 R CB -0.387 29.883 30.300 -0.051 0.000 0.856 182 R HN 0.485 nan 8.270 nan 0.000 0.436 183 I N 0.769 121.301 120.570 -0.064 0.000 2.226 183 I HA -0.243 3.927 4.170 0.001 0.000 0.245 183 I C 2.617 178.693 176.117 -0.068 0.000 1.100 183 I CA 1.367 62.628 61.300 -0.066 0.000 1.374 183 I CB -0.436 37.522 38.000 -0.070 0.000 1.057 183 I HN 0.264 nan 8.210 nan 0.000 0.413 184 A N 0.631 123.414 122.820 -0.062 0.000 1.902 184 A HA -0.132 4.188 4.320 0.001 0.000 0.217 184 A C 2.422 179.978 177.584 -0.048 0.000 1.181 184 A CA 1.842 53.845 52.037 -0.058 0.000 0.623 184 A CB -0.955 18.020 19.000 -0.042 0.000 0.818 184 A HN 0.258 nan 8.150 nan 0.000 0.443 185 V N -0.084 119.805 119.914 -0.042 0.000 2.343 185 V HA -0.230 3.890 4.120 0.001 0.000 0.247 185 V C 2.991 179.064 176.094 -0.034 0.000 1.051 185 V CA 1.830 64.111 62.300 -0.031 0.000 1.036 185 V CB -1.490 30.315 31.823 -0.029 0.000 0.654 185 V HN 0.595 nan 8.190 nan 0.000 0.451 186 A N 0.448 123.243 122.820 -0.042 0.000 1.877 186 A HA -0.112 4.208 4.320 0.001 0.000 0.216 186 A C 2.429 179.986 177.584 -0.046 0.000 1.186 186 A CA 2.150 54.163 52.037 -0.041 0.000 0.620 186 A CB -0.885 18.088 19.000 -0.045 0.000 0.822 186 A HN 0.602 nan 8.150 nan 0.000 0.443 187 A N -0.928 121.854 122.820 -0.063 0.000 2.019 187 A HA 0.021 4.341 4.320 0.001 0.000 0.219 187 A C 1.934 179.490 177.584 -0.048 0.000 1.164 187 A CA 1.477 53.472 52.037 -0.071 0.000 0.644 187 A CB -0.419 18.510 19.000 -0.118 0.000 0.805 187 A HN 0.380 nan 8.150 nan 0.000 0.449 188 L N -0.264 120.937 121.223 -0.036 0.000 2.083 188 L HA -0.086 4.254 4.340 0.001 0.000 0.209 188 L C 2.498 179.359 176.870 -0.015 0.000 1.083 188 L CA 1.591 56.419 54.840 -0.020 0.000 0.752 188 L CB -1.147 40.905 42.059 -0.012 0.000 0.899 188 L HN 0.402 nan 8.230 nan 0.000 0.433 189 R N -0.868 119.621 120.500 -0.018 0.000 2.096 189 R HA -0.101 4.239 4.340 0.001 0.000 0.235 189 R C 2.073 178.366 176.300 -0.013 0.000 1.127 189 R CA 1.154 57.246 56.100 -0.014 0.000 0.968 189 R CB -0.284 30.007 30.300 -0.015 0.000 0.861 189 R HN 0.351 nan 8.270 nan 0.000 0.440 190 A N 0.525 123.334 122.820 -0.018 0.000 2.139 190 A HA -0.044 4.277 4.320 0.001 0.000 0.221 190 A C 1.084 178.663 177.584 -0.009 0.000 1.159 190 A CA 1.578 53.606 52.037 -0.015 0.000 0.662 190 A CB -0.304 18.684 19.000 -0.021 0.000 0.796 190 A HN 0.424 nan 8.150 nan 0.000 0.463 205 V N -1.201 118.714 119.914 0.001 0.000 2.380 205 V HA 0.004 4.125 4.120 0.001 0.000 0.251 205 V C 2.734 178.833 176.094 0.009 0.000 1.063 205 V CA 3.029 65.331 62.300 0.004 0.000 1.055 205 V CB -1.000 30.825 31.823 0.003 0.000 0.657 205 V HN 1.737 nan 8.190 nan 0.000 0.455 206 A N 1.181 124.005 122.820 0.007 0.000 2.015 206 A HA -0.067 4.254 4.320 0.001 0.000 0.219 206 A C 2.398 179.988 177.584 0.010 0.000 1.163 206 A CA 1.980 54.022 52.037 0.008 0.000 0.646 206 A CB -0.751 18.252 19.000 0.005 0.000 0.806 206 A HN 1.059 nan 8.150 nan 0.000 0.448 207 S N -1.447 114.259 115.700 0.010 0.000 2.556 207 S HA 0.489 4.959 4.470 0.001 0.000 0.216 207 S C 0.371 174.982 174.600 0.018 0.000 0.970 207 S CA -0.418 57.789 58.200 0.012 0.000 0.912 207 S CB -0.323 62.882 63.200 0.009 0.000 0.790 207 S HN 0.320 nan 8.310 nan 0.000 0.504 208 L N 0.522 121.757 121.223 0.020 0.000 2.279 208 L HA 0.670 5.010 4.340 0.001 0.000 0.262 208 L C -0.427 176.465 176.870 0.038 0.000 1.019 208 L CA -0.775 54.081 54.840 0.027 0.000 0.823 208 L CB 1.866 43.937 42.059 0.020 0.000 1.358 208 L HN 0.154 nan 8.230 nan 0.000 0.432 209 E N 0.570 120.800 120.200 0.050 0.000 2.260 209 E HA 0.595 4.946 4.350 0.001 0.000 0.266 209 E C -1.991 174.652 176.600 0.071 0.000 0.887 209 E CA -0.426 56.014 56.400 0.066 0.000 0.777 209 E CB 2.626 32.379 29.700 0.087 0.000 1.205 209 E HN 0.302 nan 8.360 nan 0.000 0.414 210 V N 2.155 122.105 119.914 0.060 0.000 2.789 210 V HA 0.929 5.049 4.120 0.001 0.000 0.311 210 V C -0.719 175.393 176.094 0.030 0.000 1.073 210 V CA -0.455 61.877 62.300 0.053 0.000 0.921 210 V CB 1.647 33.479 31.823 0.016 0.000 1.009 210 V HN 0.821 nan 8.190 nan 0.000 0.426 211 A N 3.239 126.086 122.820 0.046 0.000 2.608 211 A HA 0.963 5.283 4.320 0.001 0.000 0.292 211 A C -1.210 176.390 177.584 0.026 0.000 1.066 211 A CA -0.218 51.767 52.037 -0.087 0.000 0.676 211 A CB 2.050 20.874 19.000 -0.293 0.000 1.277 211 A HN 1.832 nan 8.150 nan 0.000 0.413 212 V N -1.540 118.324 119.914 -0.084 0.000 3.130 212 V HA 0.832 4.953 4.120 0.001 0.000 0.310 212 V C -0.942 175.207 176.094 0.092 0.000 1.158 212 V CA -0.952 61.400 62.300 0.087 0.000 1.029 212 V CB 1.747 33.648 31.823 0.131 0.000 1.057 212 V HN 0.845 nan 8.190 nan 0.000 0.436 213 L N 2.325 123.671 121.223 0.204 0.000 2.262 213 L HA 0.550 4.890 4.340 0.001 0.000 0.288 213 L C -0.720 176.227 176.870 0.128 0.000 1.035 213 L CA -0.100 54.861 54.840 0.203 0.000 0.820 213 L CB 1.156 43.363 42.059 0.247 0.000 1.204 213 L HN 0.788 nan 8.230 nan 0.000 0.424 214 D N 2.452 122.917 120.400 0.108 0.000 2.329 214 D HA 0.337 4.977 4.640 0.001 0.000 0.232 214 D C 0.733 177.078 176.300 0.075 0.000 1.088 214 D CA -0.290 53.761 54.000 0.086 0.000 0.835 214 D CB 2.130 42.985 40.800 0.092 0.000 1.078 214 D HN 0.534 nan 8.370 nan 0.000 0.495 215 A N 4.338 127.180 122.820 0.036 0.000 2.172 215 A HA -0.128 4.193 4.320 0.001 0.000 0.216 215 A C 1.795 179.463 177.584 0.141 0.000 1.154 215 A CA 0.609 52.680 52.037 0.056 0.000 0.701 215 A CB -0.321 18.674 19.000 -0.008 0.000 0.789 215 A HN 0.685 nan 8.150 nan 0.000 0.465 216 N N -0.015 118.769 118.700 0.140 0.000 2.467 216 N HA -0.029 4.711 4.740 0.001 0.000 0.184 216 N C -0.153 175.486 175.510 0.214 0.000 1.106 216 N CA 0.042 53.230 53.050 0.231 0.000 0.892 216 N CB 0.081 38.661 38.487 0.155 0.000 0.969 216 N HN 0.331 nan 8.380 nan 0.000 0.454 217 R N 1.157 121.734 120.500 0.128 0.000 2.543 217 R HA 0.129 4.469 4.340 0.001 0.000 0.277 217 R C -1.486 174.790 176.300 -0.040 0.000 1.074 217 R CA -1.386 54.733 56.100 0.030 0.000 1.076 217 R CB -0.168 30.161 30.300 0.049 0.000 0.993 217 R HN 0.084 nan 8.270 nan 0.000 0.459 218 P HA -0.092 nan 4.420 nan 0.000 0.215 218 P C 0.906 178.172 177.300 -0.055 0.000 1.157 218 P CA 1.410 64.303 63.100 -0.346 0.000 0.863 218 P CB 0.403 31.900 31.700 -0.338 0.000 0.787 219 R N -1.683 118.810 120.500 -0.012 0.000 2.789 219 R HA 0.211 4.552 4.340 0.001 0.000 0.166 219 R C 0.482 176.811 176.300 0.048 0.000 0.957 219 R CA -0.072 56.053 56.100 0.042 0.000 1.084 219 R CB 0.618 30.929 30.300 0.018 0.000 1.312 219 R HN -0.088 nan 8.270 nan 0.000 0.546 220 R N 1.038 121.556 120.500 0.031 0.000 2.248 220 R HA 0.280 4.621 4.340 0.001 0.000 0.337 220 R C 0.506 176.867 176.300 0.101 0.000 1.106 220 R CA 0.121 56.255 56.100 0.057 0.000 0.959 220 R CB 1.536 31.863 30.300 0.045 0.000 1.075 220 R HN 0.326 nan 8.270 nan 0.000 0.480 221 A N 4.616 127.513 122.820 0.129 0.000 1.930 221 A HA -0.142 4.179 4.320 0.001 0.000 0.217 221 A C 0.689 178.392 177.584 0.198 0.000 1.175 221 A CA 0.639 52.765 52.037 0.149 0.000 0.627 221 A CB -0.179 18.909 19.000 0.146 0.000 0.815 221 A HN 0.662 nan 8.150 nan 0.000 0.443 222 F N 1.517 121.530 119.950 0.105 0.000 2.529 222 F HA 0.404 4.931 4.527 0.000 0.000 0.365 222 F C 0.697 176.557 175.800 0.099 0.000 1.102 222 F CA 0.029 58.104 58.000 0.125 0.000 1.271 222 F CB 0.498 39.569 39.000 0.118 0.000 1.120 222 F HN 0.417 nan 8.300 nan 0.000 0.579 223 R N 4.906 125.100 120.500 -0.509 0.000 2.629 223 R HA 0.537 4.877 4.340 0.001 0.000 0.266 223 R C -1.757 174.259 176.300 -0.474 0.000 1.051 223 R CA -1.207 54.716 56.100 -0.295 0.000 0.895 223 R CB 1.286 31.543 30.300 -0.073 0.000 1.246 223 R HN 0.627 nan 8.270 nan 0.000 0.459 224 R N 1.683 122.057 120.500 -0.210 0.000 2.428 224 R HA 0.497 4.838 4.340 0.001 0.000 0.294 224 R C -0.415 175.851 176.300 -0.057 0.000 1.000 224 R CA -0.667 55.358 56.100 -0.124 0.000 0.960 224 R CB 1.428 31.740 30.300 0.019 0.000 1.076 224 R HN 0.481 nan 8.270 nan 0.000 0.475 225 I N 1.895 122.439 120.570 -0.043 0.000 2.359 225 I HA 0.202 4.372 4.170 0.001 0.000 0.284 225 I C 0.141 176.255 176.117 -0.005 0.000 1.018 225 I CA -0.181 61.105 61.300 -0.024 0.000 1.173 225 I CB 1.817 39.797 38.000 -0.033 0.000 1.326 225 I HN 0.624 nan 8.210 nan 0.000 0.462 226 T N 2.922 117.478 114.554 0.003 0.000 2.887 226 T HA 0.776 5.127 4.350 0.001 0.000 0.292 226 T C 0.643 175.347 174.700 0.008 0.000 1.087 226 T CA 0.323 62.430 62.100 0.011 0.000 1.009 226 T CB 1.700 70.580 68.868 0.021 0.000 1.203 226 T HN 0.902 nan 8.240 nan 0.000 0.518 227 G N 2.187 110.992 108.800 0.009 0.000 2.651 227 G HA2 -0.377 3.583 3.960 0.001 0.000 0.315 227 G HA3 -0.377 3.583 3.960 0.001 0.000 0.315 227 G C 1.416 176.318 174.900 0.002 0.000 1.258 227 G CA 2.018 47.122 45.100 0.006 0.000 1.002 227 G HN 2.050 nan 8.290 nan 0.000 0.551 228 S N 0.473 116.174 115.700 0.002 0.000 2.368 228 S HA 0.136 4.606 4.470 0.001 0.000 0.225 228 S C 2.711 177.309 174.600 -0.003 0.000 1.030 228 S CA 2.612 60.812 58.200 -0.000 0.000 0.999 228 S CB -0.747 62.454 63.200 0.001 0.000 0.844 228 S HN 2.060 nan 8.310 nan 0.000 0.459 229 A N 1.897 124.716 122.820 -0.002 0.000 1.877 229 A HA 0.090 4.410 4.320 0.001 0.000 0.216 229 A C 2.269 179.847 177.584 -0.010 0.000 1.186 229 A CA 1.615 53.649 52.037 -0.005 0.000 0.620 229 A CB -0.899 18.099 19.000 -0.003 0.000 0.822 229 A HN 0.558 nan 8.150 nan 0.000 0.443 230 L N -0.580 120.638 121.223 -0.008 0.000 2.027 230 L HA -0.118 4.222 4.340 0.001 0.000 0.206 230 L C 2.417 179.279 176.870 -0.013 0.000 1.074 230 L CA 2.737 57.570 54.840 -0.012 0.000 0.745 230 L CB -0.907 41.149 42.059 -0.006 0.000 0.898 230 L HN 0.445 nan 8.230 nan 0.000 0.433 231 Q N -0.157 119.638 119.800 -0.008 0.000 2.124 231 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 231 Q C 2.145 178.139 176.000 -0.011 0.000 0.977 231 Q CA 2.041 57.839 55.803 -0.009 0.000 0.850 231 Q CB -0.431 28.304 28.738 -0.005 0.000 0.901 231 Q HN 0.627 nan 8.270 nan 0.000 0.429 232 A N -0.137 122.677 122.820 -0.011 0.000 1.933 232 A HA -0.145 4.176 4.320 0.001 0.000 0.218 232 A C 1.939 179.513 177.584 -0.017 0.000 1.175 232 A CA 1.338 53.368 52.037 -0.012 0.000 0.628 232 A CB -0.745 18.250 19.000 -0.009 0.000 0.814 232 A HN 0.445 nan 8.150 nan 0.000 0.444 233 L N -0.230 120.980 121.223 -0.022 0.000 2.079 233 L HA -0.016 4.324 4.340 0.001 0.000 0.210 233 L C 1.259 178.109 176.870 -0.034 0.000 1.081 233 L CA 1.187 56.008 54.840 -0.032 0.000 0.752 233 L CB -0.689 41.344 42.059 -0.043 0.000 0.896 233 L HN 0.377 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.205 121.223 -0.029 0.000 2.949 234 L HA 0.000 4.340 4.340 0.001 0.000 0.249 234 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 234 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502