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 3pnw_1_N DATA FIRST_RESID 4 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNLS SSYMHWVRQA PGKGLEWVAS DATA SEQUENCE ISSSYGSTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARTV DATA SEQUENCE RGSKKPYFSG WAMDYWGQGT LVTVSSASTK GPSVFPLAPS SKSTSGGTAA DATA SEQUENCE LGcLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS DATA SEQUENCE SLGTQTYIcN VNHKPSNTKV DKKVEP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.582 176.600 -0.029 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 4 E CB 0.000 29.700 29.700 0.000 0.000 0.812 5 V N 3.138 122.990 119.914 -0.103 0.000 2.557 5 V HA 0.313 4.434 4.120 0.001 0.000 0.301 5 V C 0.121 176.025 176.094 -0.316 0.000 1.026 5 V CA 0.821 62.980 62.300 -0.234 0.000 1.137 5 V CB 0.708 32.222 31.823 -0.515 0.000 0.917 5 V HN 0.559 nan 8.190 nan 0.000 0.484 6 Q N 4.857 124.580 119.800 -0.129 0.000 2.372 6 Q HA 0.651 4.992 4.340 0.001 0.000 0.273 6 Q C -1.329 174.736 176.000 0.109 0.000 1.078 6 Q CA -0.789 55.021 55.803 0.013 0.000 0.806 6 Q CB 2.954 31.735 28.738 0.072 0.000 1.332 6 Q HN 0.595 nan 8.270 nan 0.000 0.435 7 L N 2.263 123.645 121.223 0.265 0.000 2.377 7 L HA 0.497 4.838 4.340 0.001 0.000 0.270 7 L C -0.985 175.999 176.870 0.190 0.000 0.991 7 L CA -0.805 54.170 54.840 0.225 0.000 0.851 7 L CB 1.724 43.957 42.059 0.290 0.000 1.218 7 L HN 0.291 nan 8.230 nan 0.000 0.420 8 V N 3.181 123.166 119.914 0.118 0.000 2.347 8 V HA 0.303 4.424 4.120 0.001 0.000 0.280 8 V C 0.121 176.278 176.094 0.105 0.000 1.021 8 V CA -0.599 61.767 62.300 0.110 0.000 0.847 8 V CB 1.622 33.493 31.823 0.080 0.000 0.990 8 V HN 0.665 nan 8.190 nan 0.000 0.444 9 E N 3.418 123.700 120.200 0.137 0.000 2.248 9 E HA 0.774 5.125 4.350 0.001 0.000 0.272 9 E C -0.442 176.242 176.600 0.140 0.000 1.008 9 E CA -0.454 56.054 56.400 0.180 0.000 0.856 9 E CB 2.076 31.921 29.700 0.243 0.000 1.120 9 E HN 0.766 nan 8.360 nan 0.000 0.397 10 S N -0.739 115.047 115.700 0.142 0.000 2.636 10 S HA 0.674 5.145 4.470 0.001 0.000 0.268 10 S C 0.446 175.080 174.600 0.057 0.000 1.159 10 S CA -0.340 57.910 58.200 0.083 0.000 0.815 10 S CB 1.495 64.735 63.200 0.066 0.000 1.130 10 S HN 0.868 nan 8.310 nan 0.000 0.471 11 G N -0.643 108.166 108.800 0.015 0.000 2.201 11 G HA2 0.098 4.059 3.960 0.001 0.000 0.212 11 G HA3 0.098 4.059 3.960 0.001 0.000 0.212 11 G C 0.608 175.465 174.900 -0.072 0.000 0.994 11 G CA 0.154 45.237 45.100 -0.028 0.000 0.644 11 G HN 1.549 nan 8.290 nan 0.000 0.508 12 G N -0.549 108.216 108.800 -0.057 0.000 2.580 12 G HA2 0.855 4.816 3.960 0.001 0.000 0.278 12 G HA3 0.855 4.816 3.960 0.001 0.000 0.278 12 G C 0.507 175.377 174.900 -0.050 0.000 1.212 12 G CA 0.645 45.701 45.100 -0.074 0.000 0.939 12 G HN 1.705 nan 8.290 nan 0.000 0.513 13 G N -1.562 107.211 108.800 -0.046 0.000 2.345 13 G HA2 0.454 4.415 3.960 0.001 0.000 0.285 13 G HA3 0.454 4.415 3.960 0.001 0.000 0.285 13 G C -1.633 173.256 174.900 -0.017 0.000 1.297 13 G CA -0.566 44.514 45.100 -0.033 0.000 0.875 13 G HN 1.145 nan 8.290 nan 0.000 0.506 14 L N 0.526 121.748 121.223 -0.002 0.000 2.367 14 L HA 0.788 5.129 4.340 0.001 0.000 0.275 14 L C 0.158 177.051 176.870 0.039 0.000 1.129 14 L CA -0.346 54.519 54.840 0.041 0.000 0.839 14 L CB 1.123 43.227 42.059 0.074 0.000 1.133 14 L HN 1.103 nan 8.230 nan 0.000 0.453 15 V N 4.989 124.934 119.914 0.051 0.000 3.049 15 V HA 0.444 4.565 4.120 0.001 0.000 0.309 15 V C -0.736 175.388 176.094 0.049 0.000 1.148 15 V CA -0.782 61.535 62.300 0.029 0.000 0.990 15 V CB 2.361 34.177 31.823 -0.012 0.000 1.039 15 V HN 0.834 nan 8.190 nan 0.000 0.430 16 Q N 4.008 123.829 119.800 0.035 0.000 2.373 16 Q HA 0.322 4.663 4.340 0.001 0.000 0.255 16 Q C -2.424 173.597 176.000 0.034 0.000 0.980 16 Q CA -1.546 54.279 55.803 0.037 0.000 0.882 16 Q CB 0.744 29.496 28.738 0.023 0.000 1.249 16 Q HN 0.527 nan 8.270 nan 0.000 0.438 17 P HA -0.033 nan 4.420 nan 0.000 0.265 17 P C 0.570 177.885 177.300 0.025 0.000 1.193 17 P CA 0.996 64.117 63.100 0.036 0.000 0.765 17 P CB 0.324 32.044 31.700 0.033 0.000 0.823 18 G N 1.678 110.494 108.800 0.027 0.000 2.179 18 G HA2 -0.176 3.784 3.960 0.001 0.000 0.260 18 G HA3 -0.176 3.784 3.960 0.001 0.000 0.260 18 G C 0.641 175.546 174.900 0.009 0.000 0.977 18 G CA -0.040 45.071 45.100 0.018 0.000 0.641 18 G HN 0.886 nan 8.290 nan 0.000 0.533 19 G N -0.691 108.112 108.800 0.005 0.000 2.543 19 G HA2 0.619 4.580 3.960 0.001 0.000 0.290 19 G HA3 0.619 4.580 3.960 0.001 0.000 0.290 19 G C -0.158 174.723 174.900 -0.031 0.000 1.310 19 G CA 0.596 45.689 45.100 -0.012 0.000 1.025 19 G HN 0.907 nan 8.290 nan 0.000 0.502 20 S N -1.133 114.533 115.700 -0.057 0.000 2.536 20 S HA 0.688 5.159 4.470 0.001 0.000 0.287 20 S C -0.834 173.688 174.600 -0.129 0.000 1.101 20 S CA -0.395 57.747 58.200 -0.098 0.000 0.950 20 S CB 1.449 64.599 63.200 -0.084 0.000 1.056 20 S HN 0.431 nan 8.310 nan 0.000 0.481 21 L N 1.949 123.051 121.223 -0.202 0.000 2.434 21 L HA 0.607 4.948 4.340 0.001 0.000 0.260 21 L C -0.524 176.184 176.870 -0.270 0.000 0.983 21 L CA -0.695 54.015 54.840 -0.216 0.000 0.820 21 L CB 2.438 44.347 42.059 -0.249 0.000 1.361 21 L HN 0.495 nan 8.230 nan 0.000 0.410 22 R N 2.727 123.102 120.500 -0.208 0.000 2.393 22 R HA 0.653 4.994 4.340 0.001 0.000 0.315 22 R C -1.497 174.706 176.300 -0.162 0.000 0.952 22 R CA -0.534 55.450 56.100 -0.194 0.000 0.842 22 R CB 1.122 31.351 30.300 -0.119 0.000 1.163 22 R HN 0.543 nan 8.270 nan 0.000 0.450 23 L N 2.535 123.602 121.223 -0.260 0.000 2.343 23 L HA 0.485 4.826 4.340 0.001 0.000 0.275 23 L C -0.126 176.774 176.870 0.050 0.000 1.056 23 L CA -0.725 53.980 54.840 -0.224 0.000 0.804 23 L CB 2.021 43.700 42.059 -0.632 0.000 1.203 23 L HN 0.632 nan 8.230 nan 0.000 0.440 24 S N 0.529 116.345 115.700 0.193 0.000 2.532 24 S HA 0.441 4.912 4.470 0.001 0.000 0.301 24 S C -0.992 173.780 174.600 0.287 0.000 1.083 24 S CA -0.553 57.764 58.200 0.196 0.000 1.025 24 S CB 1.961 65.238 63.200 0.128 0.000 1.056 24 S HN 0.691 nan 8.310 nan 0.000 0.494 25 c N 3.410 122.065 118.600 0.092 0.000 2.455 25 c HA 0.755 5.326 4.570 0.001 0.000 0.321 25 c C 0.189 174.216 174.090 -0.106 0.000 1.102 25 c CA -0.558 55.767 56.329 -0.006 0.000 1.413 25 c CB -1.383 40.996 42.510 -0.219 0.000 1.952 25 c HN 0.947 nan 8.230 nan 0.000 0.428 26 A N 4.765 127.556 122.820 -0.049 0.000 2.302 26 A HA 0.705 5.026 4.320 0.001 0.000 0.295 26 A C 0.475 178.028 177.584 -0.053 0.000 1.235 26 A CA 0.196 52.194 52.037 -0.066 0.000 0.876 26 A CB 0.291 19.278 19.000 -0.022 0.000 1.133 26 A HN 1.563 nan 8.150 nan 0.000 0.533 27 A N 2.824 125.572 122.820 -0.120 0.000 2.304 27 A HA 0.766 5.086 4.320 0.001 0.000 0.301 27 A C 0.344 177.836 177.584 -0.153 0.000 1.132 27 A CA -0.292 51.654 52.037 -0.151 0.000 0.819 27 A CB 0.596 19.330 19.000 -0.444 0.000 1.094 27 A HN 0.932 nan 8.150 nan 0.000 0.492 28 S N -0.708 114.954 115.700 -0.065 0.000 2.564 28 S HA 0.678 5.148 4.470 0.001 0.000 0.274 28 S C 0.668 175.299 174.600 0.051 0.000 1.124 28 S CA 0.123 58.298 58.200 -0.042 0.000 0.869 28 S CB 1.731 64.927 63.200 -0.007 0.000 1.105 28 S HN 2.343 nan 8.310 nan 0.000 0.472 29 G N 0.749 109.565 108.800 0.028 0.000 2.168 29 G HA2 -0.223 3.738 3.960 0.001 0.000 0.263 29 G HA3 -0.223 3.738 3.960 0.001 0.000 0.263 29 G C -0.188 174.828 174.900 0.192 0.000 0.977 29 G CA 1.144 46.290 45.100 0.078 0.000 0.659 29 G HN 1.463 nan 8.290 nan 0.000 0.533 30 F N -2.033 117.873 119.950 -0.074 0.000 2.741 30 F HA 0.709 5.237 4.527 0.001 0.000 0.311 30 F C -1.137 174.634 175.800 -0.049 0.000 1.149 30 F CA -2.332 55.631 58.000 -0.062 0.000 0.930 30 F CB 0.359 39.316 39.000 -0.073 0.000 1.312 30 F HN -0.118 nan 8.300 nan 0.000 0.450 31 N N 2.405 121.012 118.700 -0.154 0.000 2.422 31 N HA 0.280 5.021 4.740 0.001 0.000 0.264 31 N C 0.749 176.077 175.510 -0.304 0.000 1.063 31 N CA -0.405 52.494 53.050 -0.252 0.000 0.959 31 N CB 1.645 40.084 38.487 -0.081 0.000 1.087 31 N HN 0.861 nan 8.380 nan 0.000 0.483 32 L N 2.823 123.758 121.223 -0.480 0.000 2.042 32 L HA -0.243 4.098 4.340 0.001 0.000 0.210 32 L C 2.085 178.929 176.870 -0.043 0.000 1.076 32 L CA 1.697 56.363 54.840 -0.290 0.000 0.749 32 L CB -0.587 41.310 42.059 -0.270 0.000 0.893 32 L HN 0.677 nan 8.230 nan 0.000 0.432 33 S N -1.526 114.139 115.700 -0.059 0.000 2.387 33 S HA -0.254 4.217 4.470 0.001 0.000 0.230 33 S C 1.979 176.605 174.600 0.044 0.000 1.035 33 S CA 1.396 59.585 58.200 -0.019 0.000 1.014 33 S CB -1.278 61.900 63.200 -0.037 0.000 0.836 33 S HN 0.667 nan 8.310 nan 0.000 0.466 34 S N 1.302 117.058 115.700 0.092 0.000 2.555 34 S HA 0.143 4.614 4.470 0.001 0.000 0.230 34 S C 0.803 175.582 174.600 0.298 0.000 0.978 34 S CA 0.102 58.397 58.200 0.159 0.000 0.934 34 S CB -0.590 62.688 63.200 0.130 0.000 0.766 34 S HN 0.767 nan 8.310 nan 0.000 0.533 35 S N -0.508 115.387 115.700 0.325 0.000 2.677 35 S HA 0.711 5.181 4.470 0.001 0.000 0.304 35 S C -1.115 173.710 174.600 0.376 0.000 1.108 35 S CA -0.923 57.554 58.200 0.461 0.000 0.944 35 S CB 0.449 63.907 63.200 0.430 0.000 1.127 35 S HN 0.185 nan 8.310 nan 0.000 0.511 36 Y N 0.855 121.358 120.300 0.338 0.000 2.299 36 Y HA 0.548 5.099 4.550 0.001 0.000 0.326 36 Y C 0.525 176.308 175.900 -0.194 0.000 1.164 36 Y CA -0.735 57.413 58.100 0.081 0.000 1.234 36 Y CB 1.028 39.590 38.460 0.169 0.000 1.219 36 Y HN 0.437 nan 8.280 nan 0.000 0.497 37 M N 3.937 123.410 119.600 -0.212 0.000 2.436 37 M HA 0.374 4.855 4.480 0.001 0.000 0.331 37 M C -0.734 175.277 176.300 -0.481 0.000 1.135 37 M CA -0.608 54.494 55.300 -0.331 0.000 0.987 37 M CB 1.617 34.121 32.600 -0.161 0.000 1.687 37 M HN 0.662 nan 8.290 nan 0.000 0.445 38 H N 0.127 119.173 119.070 -0.040 0.000 2.821 38 H HA 0.419 4.975 4.556 0.001 0.000 0.373 38 H C -1.576 173.641 175.328 -0.186 0.000 1.165 38 H CA -0.486 55.594 56.048 0.054 0.000 1.154 38 H CB 1.425 31.270 29.762 0.139 0.000 1.765 38 H HN 0.683 nan 8.280 nan 0.000 0.549 39 W N 1.312 122.761 121.300 0.248 0.000 2.417 39 W HA 0.501 5.162 4.660 0.001 0.000 0.315 39 W C -0.649 175.985 176.519 0.193 0.000 1.045 39 W CA -0.559 56.908 57.345 0.203 0.000 1.221 39 W CB 1.622 31.203 29.460 0.203 0.000 1.309 39 W HN 0.159 nan 8.180 nan 0.000 0.453 40 V N 4.682 124.859 119.914 0.437 0.000 2.588 40 V HA 0.595 4.716 4.120 0.001 0.000 0.304 40 V C -0.066 176.274 176.094 0.410 0.000 1.042 40 V CA -1.318 61.227 62.300 0.410 0.000 0.877 40 V CB 1.526 33.607 31.823 0.431 0.000 0.996 40 V HN 0.588 nan 8.190 nan 0.000 0.425 41 R N 3.214 123.824 120.500 0.184 0.000 2.832 41 R HA 0.829 5.170 4.340 0.001 0.000 0.271 41 R C -0.950 175.382 176.300 0.054 0.000 0.996 41 R CA -0.936 55.104 56.100 -0.099 0.000 0.977 41 R CB 2.212 32.059 30.300 -0.754 0.000 1.168 41 R HN 0.648 nan 8.270 nan 0.000 0.482 42 Q N 1.698 121.505 119.800 0.013 0.000 2.444 42 Q HA 0.408 4.748 4.340 0.001 0.000 0.251 42 Q C -1.276 174.745 176.000 0.035 0.000 0.939 42 Q CA -0.454 55.407 55.803 0.098 0.000 0.740 42 Q CB 1.981 30.868 28.738 0.249 0.000 1.308 42 Q HN 0.861 nan 8.270 nan 0.000 0.461 43 A N 4.497 127.338 122.820 0.035 0.000 2.466 43 A HA 0.378 4.699 4.320 0.001 0.000 0.238 43 A C -2.234 175.386 177.584 0.061 0.000 1.074 43 A CA -0.834 51.231 52.037 0.047 0.000 0.774 43 A CB -0.270 18.763 19.000 0.056 0.000 1.015 43 A HN 0.590 nan 8.150 nan 0.000 0.498 44 P HA 0.213 nan 4.420 nan 0.000 0.262 44 P C 0.973 178.314 177.300 0.069 0.000 1.199 44 P CA 1.897 65.038 63.100 0.070 0.000 0.763 44 P CB 0.369 32.120 31.700 0.084 0.000 0.790 45 G N 1.922 110.760 108.800 0.064 0.000 2.189 45 G HA2 -0.246 3.715 3.960 0.001 0.000 0.267 45 G HA3 -0.246 3.715 3.960 0.001 0.000 0.267 45 G C 0.314 175.245 174.900 0.052 0.000 0.975 45 G CA 0.164 45.298 45.100 0.057 0.000 0.644 45 G HN 0.489 nan 8.290 nan 0.000 0.537 46 K N 0.160 120.593 120.400 0.056 0.000 2.288 46 K HA 0.693 5.014 4.320 0.001 0.000 0.234 46 K C 1.133 177.767 176.600 0.056 0.000 1.037 46 K CA -0.113 56.206 56.287 0.053 0.000 0.914 46 K CB 0.626 33.159 32.500 0.055 0.000 1.197 46 K HN 0.261 nan 8.250 nan 0.000 0.471 47 G N 0.084 108.916 108.800 0.054 0.000 2.509 47 G HA2 0.447 4.408 3.960 0.001 0.000 0.269 47 G HA3 0.447 4.408 3.960 0.001 0.000 0.269 47 G C -0.472 174.479 174.900 0.084 0.000 1.416 47 G CA -0.721 44.412 45.100 0.056 0.000 1.052 47 G HN 0.289 nan 8.290 nan 0.000 0.542 48 L N -0.058 121.222 121.223 0.095 0.000 2.307 48 L HA 0.480 4.821 4.340 0.001 0.000 0.282 48 L C 0.068 177.039 176.870 0.169 0.000 1.051 48 L CA -0.342 54.591 54.840 0.156 0.000 0.804 48 L CB 1.642 43.805 42.059 0.172 0.000 1.197 48 L HN 0.551 nan 8.230 nan 0.000 0.431 49 E N 2.595 122.909 120.200 0.190 0.000 2.218 49 E HA 0.145 4.496 4.350 0.001 0.000 0.263 49 E C -1.455 175.309 176.600 0.272 0.000 0.879 49 E CA -0.824 55.695 56.400 0.198 0.000 0.762 49 E CB 1.340 31.115 29.700 0.125 0.000 1.166 49 E HN 0.502 nan 8.360 nan 0.000 0.415 50 W N 5.647 127.022 121.300 0.126 0.000 2.181 50 W HA 0.187 4.848 4.660 0.001 0.000 0.335 50 W C -0.422 176.203 176.519 0.175 0.000 1.310 50 W CA -0.016 57.415 57.345 0.144 0.000 1.226 50 W CB 0.969 30.481 29.460 0.086 0.000 1.155 50 W HN 0.382 nan 8.180 nan 0.000 0.565 51 V N 4.411 124.025 119.914 -0.500 0.000 2.911 51 V HA 0.497 4.618 4.120 0.001 0.000 0.237 51 V C 0.686 176.246 176.094 -0.889 0.000 1.156 51 V CA 0.842 62.879 62.300 -0.439 0.000 1.180 51 V CB -0.457 31.444 31.823 0.129 0.000 0.932 51 V HN 0.772 nan 8.190 nan 0.000 0.483 52 A N -1.057 121.232 122.820 -0.885 0.000 2.597 52 A HA 0.768 5.089 4.320 0.001 0.000 0.292 52 A C -1.002 176.713 177.584 0.219 0.000 1.057 52 A CA -0.251 51.514 52.037 -0.453 0.000 0.674 52 A CB 1.586 20.506 19.000 -0.135 0.000 1.278 52 A HN 0.070 nan 8.150 nan 0.000 0.416 53 S N -0.441 115.481 115.700 0.370 0.000 2.564 53 S HA 0.835 5.306 4.470 0.001 0.000 0.274 53 S C -1.205 173.550 174.600 0.258 0.000 1.124 53 S CA -0.366 58.141 58.200 0.511 0.000 0.869 53 S CB 1.711 65.408 63.200 0.828 0.000 1.105 53 S HN 1.181 nan 8.310 nan 0.000 0.472 54 I N 1.320 121.989 120.570 0.164 0.000 2.752 54 I HA 0.617 4.788 4.170 0.001 0.000 0.295 54 I C -1.218 174.822 176.117 -0.128 0.000 1.219 54 I CA -0.030 61.286 61.300 0.027 0.000 1.030 54 I CB 2.050 40.062 38.000 0.021 0.000 1.259 54 I HN 0.592 nan 8.210 nan 0.000 0.423 55 S N 3.746 119.294 115.700 -0.253 0.000 2.605 55 S HA 0.404 4.875 4.470 0.001 0.000 0.308 55 S C 0.484 174.980 174.600 -0.173 0.000 1.113 55 S CA -0.431 57.502 58.200 -0.444 0.000 1.049 55 S CB 1.723 64.397 63.200 -0.876 0.000 1.001 55 S HN 0.725 nan 8.310 nan 0.000 0.480 56 S N 3.206 118.833 115.700 -0.122 0.000 2.345 56 S HA -0.063 4.408 4.470 0.001 0.000 0.220 56 S C 1.930 176.485 174.600 -0.075 0.000 1.031 56 S CA 1.509 59.669 58.200 -0.068 0.000 0.996 56 S CB -0.278 62.893 63.200 -0.048 0.000 0.882 56 S HN 0.770 nan 8.310 nan 0.000 0.445 57 S N -0.001 115.637 115.700 -0.103 0.000 2.447 57 S HA 0.011 4.482 4.470 0.001 0.000 0.233 57 S C 0.965 175.400 174.600 -0.275 0.000 1.006 57 S CA 0.840 58.935 58.200 -0.175 0.000 0.957 57 S CB -0.206 62.875 63.200 -0.197 0.000 0.773 57 S HN 0.545 nan 8.310 nan 0.000 0.507 58 Y N 0.588 120.844 120.300 -0.074 0.000 2.467 58 Y HA 0.333 4.883 4.550 0.001 0.000 0.250 58 Y C 1.622 177.494 175.900 -0.047 0.000 1.155 58 Y CA -0.421 57.657 58.100 -0.036 0.000 1.249 58 Y CB -0.075 38.379 38.460 -0.010 0.000 1.146 58 Y HN 0.249 nan 8.280 nan 0.000 0.524 59 G N 1.227 110.051 108.800 0.039 0.000 2.390 59 G HA2 -0.280 3.681 3.960 0.001 0.000 0.299 59 G HA3 -0.280 3.681 3.960 0.001 0.000 0.299 59 G C -0.166 174.723 174.900 -0.019 0.000 1.002 59 G CA 0.671 45.774 45.100 0.005 0.000 0.979 59 G HN 0.255 nan 8.290 nan 0.000 0.513 60 S N -0.442 115.227 115.700 -0.052 0.000 2.501 60 S HA 0.866 5.337 4.470 0.001 0.000 0.301 60 S C 0.216 174.639 174.600 -0.296 0.000 1.096 60 S CA 0.046 58.126 58.200 -0.200 0.000 1.063 60 S CB 2.199 65.330 63.200 -0.115 0.000 1.042 60 S HN 1.201 nan 8.310 nan 0.000 0.494 61 T N 0.294 114.550 114.554 -0.497 0.000 2.912 61 T HA 0.739 5.090 4.350 0.001 0.000 0.299 61 T C -1.522 172.773 174.700 -0.675 0.000 1.052 61 T CA -0.612 61.227 62.100 -0.435 0.000 0.996 61 T CB 0.660 69.423 68.868 -0.173 0.000 1.070 61 T HN 0.445 nan 8.240 nan 0.000 0.465 62 Y N 0.363 120.573 120.300 -0.150 0.000 2.545 62 Y HA 0.739 5.290 4.550 0.001 0.000 0.348 62 Y C -1.012 174.702 175.900 -0.310 0.000 1.002 62 Y CA -1.320 56.787 58.100 0.011 0.000 1.039 62 Y CB 2.005 40.628 38.460 0.272 0.000 1.271 62 Y HN 0.738 nan 8.280 nan 0.000 0.467 63 Y N -0.091 120.417 120.300 0.348 0.000 2.504 63 Y HA 0.657 5.208 4.550 0.001 0.000 0.344 63 Y C -0.110 175.736 175.900 -0.091 0.000 1.023 63 Y CA -1.644 56.417 58.100 -0.064 0.000 1.020 63 Y CB 1.761 40.211 38.460 -0.018 0.000 1.282 63 Y HN 0.759 nan 8.280 nan 0.000 0.454 64 A N 1.627 124.247 122.820 -0.332 0.000 2.511 64 A HA 0.105 4.426 4.320 0.001 0.000 0.242 64 A C 0.793 178.405 177.584 0.047 0.000 1.069 64 A CA -0.121 51.905 52.037 -0.019 0.000 0.763 64 A CB 0.117 19.045 19.000 -0.121 0.000 1.001 64 A HN 0.895 nan 8.150 nan 0.000 0.498 65 D N 1.575 122.035 120.400 0.100 0.000 2.172 65 D HA -0.195 4.446 4.640 0.001 0.000 0.196 65 D C 2.298 178.582 176.300 -0.027 0.000 0.999 65 D CA 2.194 56.222 54.000 0.047 0.000 0.856 65 D CB -0.279 40.556 40.800 0.058 0.000 0.934 65 D HN 0.728 nan 8.370 nan 0.000 0.453 66 S N -0.186 115.487 115.700 -0.045 0.000 2.469 66 S HA -0.121 4.350 4.470 0.001 0.000 0.238 66 S C 1.890 176.350 174.600 -0.233 0.000 0.998 66 S CA 1.272 59.412 58.200 -0.101 0.000 0.957 66 S CB -0.233 62.923 63.200 -0.072 0.000 0.764 66 S HN 0.275 nan 8.310 nan 0.000 0.514 67 V N -3.102 116.631 119.914 -0.301 0.000 3.604 67 V HA 0.424 4.545 4.120 0.001 0.000 0.277 67 V C 0.266 176.131 176.094 -0.381 0.000 1.399 67 V CA -0.692 61.262 62.300 -0.578 0.000 1.034 67 V CB -0.646 30.670 31.823 -0.845 0.000 0.824 67 V HN 0.160 nan 8.190 nan 0.000 0.439 68 K N 1.771 122.030 120.400 -0.234 0.000 2.530 68 K HA 0.336 4.657 4.320 0.001 0.000 0.280 68 K C 1.400 177.862 176.600 -0.230 0.000 1.004 68 K CA 1.405 57.540 56.287 -0.253 0.000 1.071 68 K CB 0.189 32.623 32.500 -0.111 0.000 0.876 68 K HN 0.704 nan 8.250 nan 0.000 0.487 69 G N 2.948 111.589 108.800 -0.265 0.000 2.579 69 G HA2 -0.365 3.596 3.960 0.001 0.000 0.222 69 G HA3 -0.365 3.596 3.960 0.001 0.000 0.222 69 G C 1.056 175.887 174.900 -0.115 0.000 1.201 69 G CA 0.338 45.340 45.100 -0.163 0.000 0.710 69 G HN 0.650 nan 8.290 nan 0.000 0.516 70 R N -0.655 119.788 120.500 -0.094 0.000 2.112 70 R HA 0.325 4.666 4.340 0.001 0.000 0.216 70 R C 0.400 176.856 176.300 0.261 0.000 1.080 70 R CA 0.799 56.928 56.100 0.050 0.000 0.996 70 R CB 0.057 30.381 30.300 0.040 0.000 0.902 70 R HN 0.315 nan 8.270 nan 0.000 0.449 71 F N 0.592 120.449 119.950 -0.155 0.000 2.480 71 F HA 0.382 4.910 4.527 0.001 0.000 0.329 71 F C 0.097 175.831 175.800 -0.111 0.000 1.091 71 F CA -1.322 56.616 58.000 -0.105 0.000 0.972 71 F CB 1.953 40.938 39.000 -0.027 0.000 1.150 71 F HN -0.289 nan 8.300 nan 0.000 0.467 72 T N 4.137 118.802 114.554 0.185 0.000 2.881 72 T HA 0.487 4.838 4.350 0.001 0.000 0.291 72 T C -0.504 174.364 174.700 0.280 0.000 0.990 72 T CA -0.387 61.856 62.100 0.238 0.000 0.976 72 T CB 1.610 70.533 68.868 0.093 0.000 0.970 72 T HN 0.493 nan 8.240 nan 0.000 0.438 73 I N 3.586 124.405 120.570 0.415 0.000 2.428 73 I HA 0.653 4.824 4.170 0.001 0.000 0.296 73 I C -0.025 176.229 176.117 0.227 0.000 0.985 73 I CA 0.116 61.581 61.300 0.276 0.000 1.260 73 I CB 0.747 38.876 38.000 0.215 0.000 1.389 73 I HN 0.841 nan 8.210 nan 0.000 0.484 74 S N 5.634 121.484 115.700 0.250 0.000 2.625 74 S HA 0.927 5.398 4.470 0.001 0.000 0.271 74 S C -1.076 173.696 174.600 0.286 0.000 1.161 74 S CA -0.714 57.617 58.200 0.217 0.000 0.820 74 S CB 1.726 65.030 63.200 0.174 0.000 1.137 74 S HN 0.921 nan 8.310 nan 0.000 0.470 75 A N 0.427 123.382 122.820 0.225 0.000 2.515 75 A HA 0.773 5.093 4.320 0.001 0.000 0.298 75 A C -1.825 175.886 177.584 0.212 0.000 1.059 75 A CA -0.507 51.651 52.037 0.201 0.000 0.698 75 A CB 1.749 20.790 19.000 0.068 0.000 1.289 75 A HN 0.791 nan 8.150 nan 0.000 0.404 76 D N 1.546 122.097 120.400 0.252 0.000 2.440 76 D HA 0.368 5.009 4.640 0.001 0.000 0.239 76 D C 1.305 177.644 176.300 0.065 0.000 1.084 76 D CA 0.426 54.529 54.000 0.173 0.000 0.843 76 D CB 1.637 42.592 40.800 0.258 0.000 1.097 76 D HN 0.548 nan 8.370 nan 0.000 0.531 77 T N -0.189 114.378 114.554 0.021 0.000 2.942 77 T HA -0.133 4.218 4.350 0.001 0.000 0.265 77 T C 1.834 176.516 174.700 -0.029 0.000 1.062 77 T CA 1.164 63.250 62.100 -0.023 0.000 1.139 77 T CB -0.191 68.659 68.868 -0.029 0.000 0.883 77 T HN 0.277 nan 8.240 nan 0.000 0.468 78 S N 1.847 117.542 115.700 -0.007 0.000 2.442 78 S HA -0.014 4.457 4.470 0.001 0.000 0.236 78 S C 1.745 176.341 174.600 -0.005 0.000 1.007 78 S CA 0.512 58.707 58.200 -0.008 0.000 0.965 78 S CB -0.485 62.715 63.200 0.000 0.000 0.773 78 S HN 0.630 nan 8.310 nan 0.000 0.504 79 K N 0.666 121.072 120.400 0.011 0.000 2.358 79 K HA 0.252 4.573 4.320 0.001 0.000 0.197 79 K C 0.111 176.685 176.600 -0.044 0.000 1.025 79 K CA 0.014 56.307 56.287 0.010 0.000 1.104 79 K CB -0.090 32.457 32.500 0.078 0.000 0.855 79 K HN 0.278 nan 8.250 nan 0.000 0.531 80 N N 1.977 120.630 118.700 -0.079 0.000 2.708 80 N HA -0.151 4.590 4.740 0.001 0.000 0.251 80 N C -1.605 173.796 175.510 -0.181 0.000 1.017 80 N CA 1.023 53.979 53.050 -0.156 0.000 0.742 80 N CB -0.797 37.574 38.487 -0.193 0.000 0.943 80 N HN 0.099 nan 8.380 nan 0.000 0.539 81 T N -0.514 113.939 114.554 -0.168 0.000 2.921 81 T HA 0.760 5.111 4.350 0.001 0.000 0.297 81 T C -0.201 174.233 174.700 -0.442 0.000 1.013 81 T CA -0.063 61.858 62.100 -0.299 0.000 0.990 81 T CB 1.784 70.463 68.868 -0.314 0.000 1.023 81 T HN 0.354 nan 8.240 nan 0.000 0.447 82 A N 2.644 125.219 122.820 -0.407 0.000 2.294 82 A HA 0.925 5.246 4.320 0.001 0.000 0.330 82 A C -1.517 175.882 177.584 -0.308 0.000 1.133 82 A CA -0.586 51.310 52.037 -0.236 0.000 0.836 82 A CB 0.674 19.633 19.000 -0.068 0.000 1.190 82 A HN 0.802 nan 8.150 nan 0.000 0.492 83 Y N -1.065 119.447 120.300 0.353 0.000 2.553 83 Y HA 0.617 5.168 4.550 0.001 0.000 0.347 83 Y C -0.713 175.298 175.900 0.186 0.000 1.019 83 Y CA -0.778 57.488 58.100 0.276 0.000 1.032 83 Y CB 2.244 40.761 38.460 0.094 0.000 1.284 83 Y HN 0.553 nan 8.280 nan 0.000 0.466 84 L N 2.622 123.785 121.223 -0.100 0.000 2.471 84 L HA 0.482 4.823 4.340 0.001 0.000 0.263 84 L C -1.102 175.508 176.870 -0.434 0.000 0.985 84 L CA -0.592 53.956 54.840 -0.486 0.000 0.868 84 L CB 1.347 42.550 42.059 -1.426 0.000 1.203 84 L HN 0.644 nan 8.230 nan 0.000 0.429 85 Q N 4.859 124.508 119.800 -0.250 0.000 2.307 85 Q HA 0.513 4.854 4.340 0.001 0.000 0.259 85 Q C -1.243 174.513 176.000 -0.408 0.000 0.998 85 Q CA 0.554 56.200 55.803 -0.262 0.000 0.923 85 Q CB 0.757 29.415 28.738 -0.134 0.000 1.196 85 Q HN 0.647 nan 8.270 nan 0.000 0.416 86 M N 3.898 123.147 119.600 -0.585 0.000 2.294 86 M HA 0.533 5.014 4.480 0.001 0.000 0.335 86 M C -0.643 175.451 176.300 -0.343 0.000 1.079 86 M CA -0.752 54.011 55.300 -0.895 0.000 0.982 86 M CB 1.685 33.531 32.600 -1.257 0.000 1.651 86 M HN 0.498 nan 8.290 nan 0.000 0.437 87 N N 0.029 118.690 118.700 -0.066 0.000 2.571 87 N HA 0.360 5.101 4.740 0.001 0.000 0.273 87 N C -0.765 174.808 175.510 0.105 0.000 1.340 87 N CA -0.552 52.505 53.050 0.012 0.000 0.789 87 N CB 1.912 40.406 38.487 0.012 0.000 1.514 87 N HN 0.687 nan 8.380 nan 0.000 0.499 88 S N 0.087 115.818 115.700 0.052 0.000 3.348 88 S HA -0.192 4.279 4.470 0.001 0.000 0.366 88 S C 0.313 174.970 174.600 0.094 0.000 0.953 88 S CA 0.233 58.465 58.200 0.055 0.000 1.255 88 S CB -1.540 61.683 63.200 0.039 0.000 0.906 88 S HN 0.328 nan 8.310 nan 0.000 0.495 89 L N 1.218 122.496 121.223 0.092 0.000 2.485 89 L HA 0.226 4.566 4.340 0.001 0.000 0.275 89 L C 1.133 178.058 176.870 0.092 0.000 1.207 89 L CA 0.485 55.395 54.840 0.118 0.000 0.855 89 L CB 0.279 42.374 42.059 0.060 0.000 1.114 89 L HN 0.373 nan 8.230 nan 0.000 0.485 90 R N 1.798 122.365 120.500 0.111 0.000 2.854 90 R HA 0.489 4.830 4.340 0.001 0.000 0.271 90 R C 0.619 176.979 176.300 0.100 0.000 0.994 90 R CA -0.474 55.677 56.100 0.085 0.000 0.945 90 R CB 1.411 31.751 30.300 0.067 0.000 1.194 90 R HN 0.684 nan 8.270 nan 0.000 0.476 91 A N 1.799 124.669 122.820 0.084 0.000 1.940 91 A HA -0.258 4.063 4.320 0.001 0.000 0.221 91 A C 1.716 179.363 177.584 0.106 0.000 1.190 91 A CA 2.131 54.225 52.037 0.096 0.000 0.647 91 A CB -0.600 18.446 19.000 0.078 0.000 0.821 91 A HN 0.874 nan 8.150 nan 0.000 0.457 92 E N -0.068 120.186 120.200 0.091 0.000 2.472 92 E HA -0.166 4.185 4.350 0.001 0.000 0.200 92 E C 0.118 176.791 176.600 0.123 0.000 1.046 92 E CA 1.149 57.602 56.400 0.090 0.000 0.871 92 E CB -0.453 29.284 29.700 0.061 0.000 0.806 92 E HN 0.634 nan 8.360 nan 0.000 0.533 93 D N 1.491 121.993 120.400 0.171 0.000 2.349 93 D HA -0.001 4.640 4.640 0.001 0.000 0.215 93 D C 0.006 176.497 176.300 0.320 0.000 1.016 93 D CA 0.326 54.500 54.000 0.291 0.000 0.870 93 D CB 0.086 41.111 40.800 0.375 0.000 0.917 93 D HN 0.048 nan 8.370 nan 0.000 0.524 94 T N 1.566 116.248 114.554 0.213 0.000 2.871 94 T HA 0.380 4.730 4.350 0.001 0.000 0.296 94 T C 0.252 175.054 174.700 0.171 0.000 0.998 94 T CA 0.133 62.352 62.100 0.198 0.000 1.162 94 T CB 0.818 69.778 68.868 0.154 0.000 0.947 94 T HN 0.190 nan 8.240 nan 0.000 0.536 95 A N 2.856 125.789 122.820 0.188 0.000 2.550 95 A HA 0.512 4.833 4.320 0.001 0.000 0.295 95 A C -0.949 176.684 177.584 0.082 0.000 1.001 95 A CA -0.890 51.177 52.037 0.049 0.000 0.660 95 A CB 0.673 19.547 19.000 -0.209 0.000 1.308 95 A HN 0.578 nan 8.150 nan 0.000 0.426 96 V N 1.693 121.587 119.914 -0.033 0.000 2.470 96 V HA 0.275 4.396 4.120 0.001 0.000 0.276 96 V C -0.809 175.149 176.094 -0.228 0.000 1.040 96 V CA 0.310 62.544 62.300 -0.110 0.000 1.008 96 V CB -0.053 31.622 31.823 -0.247 0.000 0.990 96 V HN 0.628 nan 8.190 nan 0.000 0.477 97 Y N 5.058 125.307 120.300 -0.084 0.000 2.367 97 Y HA 0.474 5.025 4.550 0.001 0.000 0.342 97 Y C 0.001 175.983 175.900 0.136 0.000 0.979 97 Y CA -0.420 57.747 58.100 0.112 0.000 1.161 97 Y CB 0.521 39.062 38.460 0.136 0.000 1.155 97 Y HN 0.531 nan 8.280 nan 0.000 0.503 98 Y N 1.974 122.552 120.300 0.464 0.000 2.352 98 Y HA 0.463 5.014 4.550 0.001 0.000 0.326 98 Y C 0.507 176.526 175.900 0.198 0.000 1.166 98 Y CA -1.292 57.033 58.100 0.375 0.000 1.182 98 Y CB 0.886 39.626 38.460 0.466 0.000 1.216 98 Y HN 0.626 nan 8.280 nan 0.000 0.474 99 c N 0.738 119.340 118.600 0.003 0.000 2.366 99 c HA 1.012 5.583 4.570 0.001 0.000 0.345 99 c C 0.036 173.976 174.090 -0.249 0.000 1.209 99 c CA -0.774 55.251 56.329 -0.506 0.000 2.050 99 c CB 0.090 41.999 42.510 -1.001 0.000 2.359 99 c HN 1.011 nan 8.230 nan 0.000 0.527 100 A N 2.758 125.363 122.820 -0.360 0.000 2.566 100 A HA 1.007 5.328 4.320 0.001 0.000 0.292 100 A C -0.697 176.824 177.584 -0.106 0.000 1.112 100 A CA -0.986 50.807 52.037 -0.405 0.000 0.707 100 A CB 1.377 19.579 19.000 -1.331 0.000 1.302 100 A HN 1.131 nan 8.150 nan 0.000 0.409 101 R N -0.408 120.087 120.500 -0.009 0.000 2.807 101 R HA 0.814 5.155 4.340 0.001 0.000 0.276 101 R C -1.446 174.970 176.300 0.193 0.000 0.979 101 R CA -0.459 55.698 56.100 0.094 0.000 0.928 101 R CB 1.788 32.105 30.300 0.030 0.000 1.191 101 R HN 0.391 nan 8.270 nan 0.000 0.471 102 T N 2.462 117.219 114.554 0.339 0.000 2.809 102 T HA 0.291 4.642 4.350 0.001 0.000 0.296 102 T C 0.163 175.062 174.700 0.331 0.000 1.015 102 T CA -0.737 61.579 62.100 0.360 0.000 0.954 102 T CB 1.137 70.349 68.868 0.573 0.000 0.950 102 T HN 0.530 nan 8.240 nan 0.000 0.450 103 V N 2.626 122.589 119.914 0.082 0.000 2.953 103 V HA 0.469 4.590 4.120 0.001 0.000 0.304 103 V C 1.769 177.651 176.094 -0.354 0.000 1.073 103 V CA -0.647 61.626 62.300 -0.045 0.000 1.064 103 V CB 0.843 32.585 31.823 -0.134 0.000 1.047 103 V HN 0.854 nan 8.190 nan 0.000 0.478 104 R N 2.146 122.242 120.500 -0.674 0.000 2.081 104 R HA 0.190 4.531 4.340 0.001 0.000 0.235 104 R C 1.073 177.079 176.300 -0.490 0.000 1.131 104 R CA 1.441 56.834 56.100 -1.178 0.000 0.960 104 R CB -0.750 29.048 30.300 -0.837 0.000 0.856 104 R HN 1.762 nan 8.270 nan 0.000 0.436 105 G N -2.249 106.394 108.800 -0.261 0.000 2.829 105 G HA2 -0.209 3.752 3.960 0.001 0.000 0.628 105 G HA3 -0.209 3.752 3.960 0.001 0.000 0.628 105 G C 0.228 175.133 174.900 0.008 0.000 1.412 105 G CA -0.016 45.019 45.100 -0.108 0.000 0.864 105 G HN 0.518 nan 8.290 nan 0.000 0.544 106 S N -0.845 114.875 115.700 0.033 0.000 2.539 106 S HA 0.555 5.026 4.470 0.001 0.000 0.221 106 S C 0.895 175.551 174.600 0.095 0.000 0.987 106 S CA 1.504 59.761 58.200 0.096 0.000 0.929 106 S CB 0.241 63.458 63.200 0.029 0.000 0.832 106 S HN 1.112 nan 8.310 nan 0.000 0.492 107 K N 1.629 122.027 120.400 -0.002 0.000 2.182 107 K HA 0.696 5.017 4.320 0.001 0.000 0.262 107 K C -0.110 176.289 176.600 -0.335 0.000 0.957 107 K CA -0.618 55.594 56.287 -0.126 0.000 0.842 107 K CB 0.994 33.433 32.500 -0.102 0.000 1.099 107 K HN 0.560 nan 8.250 nan 0.000 0.438 108 K N 2.599 122.711 120.400 -0.480 0.000 2.368 108 K HA 0.332 4.653 4.320 0.001 0.000 0.282 108 K C -1.594 174.821 176.600 -0.309 0.000 1.035 108 K CA -1.363 54.573 56.287 -0.586 0.000 0.973 108 K CB -0.852 31.346 32.500 -0.503 0.000 0.957 108 K HN 0.674 nan 8.250 nan 0.000 0.474 109 P HA 0.243 nan 4.420 nan 0.000 0.281 109 P C -1.092 176.036 177.300 -0.287 0.000 1.252 109 P CA -0.491 62.438 63.100 -0.285 0.000 0.778 109 P CB 0.165 31.758 31.700 -0.179 0.000 0.895 110 Y N 2.056 122.286 120.300 -0.117 0.000 2.511 110 Y HA 0.076 4.627 4.550 0.001 0.000 0.332 110 Y C 1.327 177.108 175.900 -0.198 0.000 1.177 110 Y CA 0.445 58.444 58.100 -0.168 0.000 1.422 110 Y CB -0.172 38.245 38.460 -0.072 0.000 1.271 110 Y HN 0.407 nan 8.280 nan 0.000 0.550 111 F N -0.611 119.224 119.950 -0.192 0.000 2.656 111 F HA -0.384 4.144 4.527 0.001 0.000 0.381 111 F C 0.993 176.426 175.800 -0.611 0.000 0.603 111 F CA 0.664 58.340 58.000 -0.540 0.000 1.335 111 F CB -1.948 36.420 39.000 -1.053 0.000 1.836 111 F HN 0.483 nan 8.300 nan 0.000 0.290 112 S N -0.947 114.579 115.700 -0.289 0.000 3.614 112 S HA 0.026 4.497 4.470 0.001 0.000 0.360 112 S C 1.379 175.867 174.600 -0.186 0.000 1.023 112 S CA 1.156 59.235 58.200 -0.202 0.000 1.114 112 S CB -1.643 61.476 63.200 -0.135 0.000 0.907 112 S HN 2.214 nan 8.310 nan 0.000 0.470 113 G N 0.339 108.991 108.800 -0.246 0.000 2.168 113 G HA2 -0.360 3.601 3.960 0.001 0.000 0.257 113 G HA3 -0.360 3.601 3.960 0.001 0.000 0.257 113 G C 0.240 175.189 174.900 0.082 0.000 0.997 113 G CA 0.311 45.362 45.100 -0.081 0.000 0.708 113 G HN 1.104 nan 8.290 nan 0.000 0.520 114 W N -2.330 118.927 121.300 -0.071 0.000 5.121 114 W HA -0.199 4.462 4.660 0.001 0.000 0.372 114 W C 1.078 177.523 176.519 -0.122 0.000 1.394 114 W CA 0.360 57.637 57.345 -0.112 0.000 0.885 114 W CB -2.078 27.222 29.460 -0.266 0.000 2.520 114 W HN 1.529 nan 8.180 nan 0.000 1.455 115 A N 0.930 123.767 122.820 0.027 0.000 2.540 115 A HA 0.376 4.697 4.320 0.001 0.000 0.239 115 A C 0.611 178.234 177.584 0.066 0.000 1.061 115 A CA 0.460 52.519 52.037 0.037 0.000 0.758 115 A CB 0.247 19.259 19.000 0.021 0.000 0.991 115 A HN 0.241 nan 8.150 nan 0.000 0.502 116 M N 3.014 122.667 119.600 0.088 0.000 2.206 116 M HA 0.147 4.628 4.480 0.001 0.000 0.353 116 M C -0.004 176.427 176.300 0.217 0.000 1.242 116 M CA -0.202 55.126 55.300 0.048 0.000 1.179 116 M CB 0.651 33.103 32.600 -0.247 0.000 1.374 116 M HN 0.869 nan 8.290 nan 0.000 0.427 117 D N 0.951 121.442 120.400 0.152 0.000 2.347 117 D HA -0.076 4.565 4.640 0.001 0.000 0.213 117 D C -0.274 176.182 176.300 0.260 0.000 0.985 117 D CA 0.787 54.890 54.000 0.171 0.000 0.879 117 D CB 0.264 41.110 40.800 0.078 0.000 0.919 117 D HN 0.445 nan 8.370 nan 0.000 0.526 118 Y N -0.714 119.654 120.300 0.114 0.000 2.479 118 Y HA 0.433 4.984 4.550 0.001 0.000 0.338 118 Y C -2.131 173.849 175.900 0.135 0.000 1.055 118 Y CA -1.464 56.726 58.100 0.150 0.000 1.023 118 Y CB 1.234 39.685 38.460 -0.015 0.000 1.287 118 Y HN -0.184 nan 8.280 nan 0.000 0.447 119 W N 4.388 125.453 121.300 -0.393 0.000 2.683 119 W HA 0.674 5.335 4.660 0.002 0.000 0.329 119 W C 0.293 176.702 176.519 -0.183 0.000 1.037 119 W CA -1.093 56.150 57.345 -0.171 0.000 1.232 119 W CB 1.817 31.135 29.460 -0.237 0.000 1.390 119 W HN 0.852 nan 8.180 nan 0.000 0.465 120 G N 1.446 110.422 108.800 0.292 0.000 2.684 120 G HA2 0.081 4.042 3.960 0.001 0.000 0.255 120 G HA3 0.081 4.042 3.960 0.001 0.000 0.255 120 G C 0.460 175.575 174.900 0.358 0.000 1.219 120 G CA -0.218 45.062 45.100 0.300 0.000 0.901 120 G HN 0.449 nan 8.290 nan 0.000 0.548 121 Q N -0.335 119.638 119.800 0.288 0.000 2.425 121 Q HA 0.221 4.562 4.340 0.001 0.000 0.204 121 Q C 1.206 177.382 176.000 0.294 0.000 0.933 121 Q CA 0.842 56.820 55.803 0.292 0.000 0.939 121 Q CB 0.254 29.096 28.738 0.175 0.000 1.044 121 Q HN 1.171 nan 8.270 nan 0.000 0.513 122 G N 0.212 109.138 108.800 0.209 0.000 2.650 122 G HA2 -0.142 3.819 3.960 0.001 0.000 0.686 122 G HA3 -0.142 3.819 3.960 0.001 0.000 0.686 122 G C -0.921 173.989 174.900 0.017 0.000 1.205 122 G CA -0.294 44.752 45.100 -0.090 0.000 0.781 122 G HN 0.040 nan 8.290 nan 0.000 0.648 123 T N 0.379 114.954 114.554 0.036 0.000 2.881 123 T HA 0.557 4.908 4.350 0.001 0.000 0.290 123 T C -0.309 174.426 174.700 0.059 0.000 1.000 123 T CA -0.415 61.720 62.100 0.059 0.000 0.978 123 T CB 1.157 70.080 68.868 0.091 0.000 0.997 123 T HN 1.469 nan 8.240 nan 0.000 0.443 124 L N 6.806 128.047 121.223 0.030 0.000 2.361 124 L HA 0.607 4.948 4.340 0.001 0.000 0.278 124 L C -0.827 176.074 176.870 0.052 0.000 1.113 124 L CA 0.156 55.022 54.840 0.043 0.000 0.849 124 L CB 0.559 42.622 42.059 0.006 0.000 1.155 124 L HN 0.430 nan 8.230 nan 0.000 0.452 125 V N 4.521 124.506 119.914 0.118 0.000 2.370 125 V HA 0.494 4.615 4.120 0.001 0.000 0.283 125 V C 0.031 176.189 176.094 0.107 0.000 1.023 125 V CA -0.460 61.884 62.300 0.072 0.000 0.857 125 V CB 1.549 33.380 31.823 0.014 0.000 0.985 125 V HN 0.845 nan 8.190 nan 0.000 0.443 126 T N 4.361 118.957 114.554 0.069 0.000 2.833 126 T HA 0.430 4.781 4.350 0.001 0.000 0.297 126 T C -0.326 174.444 174.700 0.116 0.000 1.015 126 T CA -0.380 61.779 62.100 0.100 0.000 0.963 126 T CB 1.380 70.284 68.868 0.060 0.000 0.955 126 T HN 0.330 nan 8.240 nan 0.000 0.449 127 V N 3.340 123.334 119.914 0.133 0.000 2.334 127 V HA 0.708 4.829 4.120 0.001 0.000 0.267 127 V C 0.280 176.463 176.094 0.148 0.000 1.040 127 V CA -0.362 62.009 62.300 0.119 0.000 0.866 127 V CB 0.700 32.585 31.823 0.104 0.000 1.019 127 V HN 0.899 nan 8.190 nan 0.000 0.468 128 S N 2.770 118.566 115.700 0.160 0.000 2.537 128 S HA 0.415 4.886 4.470 0.001 0.000 0.271 128 S C 0.676 175.334 174.600 0.096 0.000 1.148 128 S CA 0.113 58.406 58.200 0.154 0.000 0.868 128 S CB 2.222 65.607 63.200 0.308 0.000 1.115 128 S HN 0.896 nan 8.310 nan 0.000 0.461 129 S N 2.055 117.769 115.700 0.023 0.000 2.575 129 S HA 0.446 4.917 4.470 0.001 0.000 0.215 129 S C 0.767 175.342 174.600 -0.042 0.000 0.966 129 S CA 0.192 58.392 58.200 0.000 0.000 0.911 129 S CB -0.128 63.064 63.200 -0.013 0.000 0.780 129 S HN 1.096 nan 8.310 nan 0.000 0.514 130 A N 1.731 124.474 122.820 -0.129 0.000 2.425 130 A HA 0.612 4.932 4.320 0.001 0.000 0.249 130 A C 0.517 178.059 177.584 -0.070 0.000 1.084 130 A CA -0.373 51.498 52.037 -0.276 0.000 0.781 130 A CB 0.220 18.711 19.000 -0.848 0.000 1.019 130 A HN 0.363 nan 8.150 nan 0.000 0.490 131 S N 0.569 116.252 115.700 -0.027 0.000 2.603 131 S HA 0.413 4.884 4.470 0.001 0.000 0.268 131 S C 0.828 175.565 174.600 0.229 0.000 1.317 131 S CA 0.054 58.310 58.200 0.093 0.000 1.012 131 S CB 0.599 63.832 63.200 0.054 0.000 0.926 131 S HN 0.981 nan 8.310 nan 0.000 0.539 132 T N 0.749 115.454 114.554 0.251 0.000 2.928 132 T HA 0.298 4.649 4.350 0.001 0.000 0.305 132 T C -0.383 174.476 174.700 0.266 0.000 1.035 132 T CA -0.355 61.931 62.100 0.310 0.000 1.145 132 T CB 0.126 69.116 68.868 0.204 0.000 0.963 132 T HN 0.521 nan 8.240 nan 0.000 0.545 133 K N 1.744 122.348 120.400 0.340 0.000 2.507 133 K HA 0.520 4.841 4.320 0.001 0.000 0.251 133 K C 0.214 176.963 176.600 0.248 0.000 0.943 133 K CA -0.777 55.655 56.287 0.242 0.000 0.794 133 K CB 1.723 34.334 32.500 0.185 0.000 1.188 133 K HN 0.919 nan 8.250 nan 0.000 0.428 134 G N 3.902 112.819 108.800 0.195 0.000 2.467 134 G HA2 0.296 4.256 3.960 0.001 0.000 0.257 134 G HA3 0.296 4.256 3.960 0.001 0.000 0.257 134 G C -2.444 172.477 174.900 0.035 0.000 1.227 134 G CA -0.927 44.251 45.100 0.131 0.000 0.835 134 G HN 0.386 nan 8.290 nan 0.000 0.556 135 P HA 0.238 nan 4.420 nan 0.000 0.282 135 P C -0.281 176.972 177.300 -0.078 0.000 1.249 135 P CA -0.395 62.695 63.100 -0.016 0.000 0.806 135 P CB 1.490 33.137 31.700 -0.089 0.000 0.984 136 S N 0.823 116.461 115.700 -0.102 0.000 2.565 136 S HA 0.344 4.815 4.470 0.001 0.000 0.274 136 S C 0.116 174.393 174.600 -0.538 0.000 1.309 136 S CA -0.508 57.497 58.200 -0.325 0.000 1.043 136 S CB 0.471 63.486 63.200 -0.309 0.000 0.939 136 S HN 0.220 nan 8.310 nan 0.000 0.504 137 V N 4.139 123.659 119.914 -0.658 0.000 2.448 137 V HA 0.571 4.692 4.120 0.001 0.000 0.295 137 V C -1.056 174.656 176.094 -0.637 0.000 1.025 137 V CA -0.600 61.405 62.300 -0.492 0.000 0.859 137 V CB 0.766 32.436 31.823 -0.255 0.000 0.988 137 V HN 0.731 nan 8.190 nan 0.000 0.431 138 F N 5.311 125.285 119.950 0.040 0.000 2.551 138 F HA 0.656 5.184 4.527 0.001 0.000 0.316 138 F C -2.324 173.518 175.800 0.069 0.000 1.089 138 F CA -2.822 55.208 58.000 0.050 0.000 0.915 138 F CB 2.175 41.206 39.000 0.051 0.000 1.186 138 F HN 0.278 nan 8.300 nan 0.000 0.456 139 P HA 0.255 nan 4.420 nan 0.000 0.279 139 P C -0.917 176.498 177.300 0.191 0.000 1.239 139 P CA -0.183 63.039 63.100 0.202 0.000 0.789 139 P CB 1.248 33.048 31.700 0.168 0.000 0.933 140 L N 2.526 123.862 121.223 0.189 0.000 2.314 140 L HA 0.423 4.764 4.340 0.001 0.000 0.275 140 L C 0.926 177.862 176.870 0.110 0.000 1.068 140 L CA -0.864 54.062 54.840 0.144 0.000 0.894 140 L CB 0.468 42.621 42.059 0.158 0.000 1.275 140 L HN 0.379 nan 8.230 nan 0.000 0.432 141 A N 5.359 128.233 122.820 0.090 0.000 2.520 141 A HA 0.389 4.710 4.320 0.001 0.000 0.245 141 A C -2.056 175.551 177.584 0.039 0.000 1.072 141 A CA -0.843 51.236 52.037 0.070 0.000 0.761 141 A CB -0.462 18.575 19.000 0.063 0.000 1.004 141 A HN 0.401 nan 8.150 nan 0.000 0.499 142 P HA 0.096 nan 4.420 nan 0.000 0.271 142 P C 0.543 177.849 177.300 0.010 0.000 1.226 142 P CA 0.134 63.230 63.100 -0.007 0.000 0.765 142 P CB 1.224 32.903 31.700 -0.035 0.000 0.835 143 S N 0.809 116.512 115.700 0.006 0.000 2.503 143 S HA 0.020 4.491 4.470 0.001 0.000 0.215 143 S C 0.823 175.427 174.600 0.006 0.000 1.003 143 S CA -0.140 58.066 58.200 0.010 0.000 0.910 143 S CB -0.679 62.526 63.200 0.010 0.000 0.790 143 S HN 0.545 nan 8.310 nan 0.000 0.514 144 S N 1.693 117.393 115.700 -0.001 0.000 2.558 144 S HA 0.466 4.937 4.470 0.001 0.000 0.288 144 S C 0.140 174.742 174.600 0.005 0.000 1.318 144 S CA -0.200 57.999 58.200 -0.002 0.000 1.056 144 S CB -0.015 63.179 63.200 -0.011 0.000 0.853 144 S HN 0.797 nan 8.310 nan 0.000 0.505 145 K N 1.631 122.035 120.400 0.006 0.000 2.368 145 K HA 0.380 4.701 4.320 0.001 0.000 0.282 145 K C 1.414 178.020 176.600 0.011 0.000 1.035 145 K CA -0.093 56.200 56.287 0.010 0.000 0.973 145 K CB -0.237 32.268 32.500 0.009 0.000 0.957 145 K HN 1.062 nan 8.250 nan 0.000 0.474 146 S N 0.139 115.849 115.700 0.017 0.000 2.474 146 S HA -0.160 4.311 4.470 0.001 0.000 0.235 146 S C 1.663 176.272 174.600 0.016 0.000 0.997 146 S CA 1.719 59.931 58.200 0.021 0.000 0.949 146 S CB -0.440 62.778 63.200 0.029 0.000 0.766 146 S HN 1.037 nan 8.310 nan 0.000 0.517 147 T N -0.401 114.161 114.554 0.013 0.000 3.086 147 T HA 0.172 4.523 4.350 0.001 0.000 0.250 147 T C 1.712 176.416 174.700 0.007 0.000 1.074 147 T CA 0.501 62.607 62.100 0.010 0.000 0.988 147 T CB -0.254 68.620 68.868 0.009 0.000 0.988 147 T HN 0.538 nan 8.240 nan 0.000 0.530 148 S N 1.057 116.761 115.700 0.006 0.000 2.474 148 S HA 0.246 4.717 4.470 0.001 0.000 0.235 148 S C 2.196 176.798 174.600 0.003 0.000 0.997 148 S CA 0.757 58.959 58.200 0.004 0.000 0.949 148 S CB -1.059 62.142 63.200 0.003 0.000 0.766 148 S HN 1.268 nan 8.310 nan 0.000 0.517 149 G N 0.062 108.864 108.800 0.003 0.000 2.179 149 G HA2 -0.146 3.815 3.960 0.001 0.000 0.260 149 G HA3 -0.146 3.815 3.960 0.001 0.000 0.260 149 G C 0.523 175.423 174.900 -0.000 0.000 0.977 149 G CA 0.256 45.358 45.100 0.002 0.000 0.641 149 G HN 1.094 nan 8.290 nan 0.000 0.533 150 G N -1.194 107.605 108.800 -0.002 0.000 2.945 150 G HA2 0.636 4.597 3.960 0.001 0.000 0.156 150 G HA3 0.636 4.597 3.960 0.001 0.000 0.156 150 G C -0.243 174.651 174.900 -0.011 0.000 1.375 150 G CA 0.603 45.700 45.100 -0.006 0.000 1.039 150 G HN 0.711 nan 8.290 nan 0.000 0.586 151 T N 0.295 114.839 114.554 -0.017 0.000 2.829 151 T HA 0.650 5.001 4.350 0.001 0.000 0.280 151 T C -0.197 174.480 174.700 -0.038 0.000 0.999 151 T CA -0.061 62.021 62.100 -0.030 0.000 0.983 151 T CB 1.598 70.448 68.868 -0.030 0.000 0.968 151 T HN 0.771 nan 8.240 nan 0.000 0.446 152 A N 2.027 124.810 122.820 -0.061 0.000 2.305 152 A HA 0.858 5.179 4.320 0.001 0.000 0.322 152 A C -0.090 177.422 177.584 -0.120 0.000 1.187 152 A CA -0.826 51.164 52.037 -0.078 0.000 0.825 152 A CB 0.660 19.611 19.000 -0.082 0.000 1.164 152 A HN 1.043 nan 8.150 nan 0.000 0.498 153 A N 1.912 124.674 122.820 -0.096 0.000 2.318 153 A HA 0.749 5.070 4.320 0.001 0.000 0.324 153 A C -0.459 177.053 177.584 -0.120 0.000 1.170 153 A CA -0.452 51.517 52.037 -0.113 0.000 0.810 153 A CB 0.354 19.328 19.000 -0.044 0.000 1.198 153 A HN 1.823 nan 8.150 nan 0.000 0.484 154 L N 0.099 121.205 121.223 -0.196 0.000 2.341 154 L HA 1.100 5.441 4.340 0.001 0.000 0.254 154 L C 0.039 176.835 176.870 -0.123 0.000 1.040 154 L CA -0.258 54.493 54.840 -0.148 0.000 0.837 154 L CB 1.762 43.687 42.059 -0.224 0.000 1.425 154 L HN 1.167 nan 8.230 nan 0.000 0.414 155 G N -1.184 107.671 108.800 0.092 0.000 2.490 155 G HA2 0.543 4.503 3.960 0.001 0.000 0.308 155 G HA3 0.543 4.503 3.960 0.001 0.000 0.308 155 G C -2.059 173.133 174.900 0.486 0.000 1.286 155 G CA -0.399 44.907 45.100 0.344 0.000 0.825 155 G HN 0.797 nan 8.290 nan 0.000 0.479 156 c N -0.339 118.538 118.600 0.463 0.000 2.535 156 c HA 0.662 5.233 4.570 0.001 0.000 0.319 156 c C -0.351 173.870 174.090 0.218 0.000 1.171 156 c CA -0.573 55.908 56.329 0.254 0.000 1.394 156 c CB 0.632 43.182 42.510 0.066 0.000 1.990 156 c HN 0.796 nan 8.230 nan 0.000 0.466 157 L N 4.824 126.177 121.223 0.216 0.000 2.278 157 L HA 0.626 4.966 4.340 0.001 0.000 0.287 157 L C -0.486 176.488 176.870 0.174 0.000 1.072 157 L CA 0.414 55.391 54.840 0.230 0.000 0.819 157 L CB 0.823 43.055 42.059 0.288 0.000 1.176 157 L HN 0.525 nan 8.230 nan 0.000 0.435 158 V N 6.056 126.060 119.914 0.150 0.000 2.275 158 V HA 0.433 4.554 4.120 0.001 0.000 0.272 158 V C 0.033 176.257 176.094 0.216 0.000 1.028 158 V CA -0.646 61.707 62.300 0.089 0.000 0.810 158 V CB 0.672 32.501 31.823 0.009 0.000 1.043 158 V HN 0.751 nan 8.190 nan 0.000 0.453 159 K N 2.933 123.451 120.400 0.197 0.000 2.259 159 K HA 0.488 4.809 4.320 0.001 0.000 0.252 159 K C -0.908 175.821 176.600 0.216 0.000 0.936 159 K CA -0.511 55.922 56.287 0.243 0.000 0.810 159 K CB 1.205 33.884 32.500 0.298 0.000 1.143 159 K HN 0.597 nan 8.250 nan 0.000 0.427 160 D N 2.196 122.696 120.400 0.166 0.000 2.872 160 D HA -0.196 4.444 4.640 0.001 0.000 0.248 160 D C -1.347 175.035 176.300 0.137 0.000 1.104 160 D CA 1.162 55.222 54.000 0.100 0.000 0.784 160 D CB -1.457 39.404 40.800 0.102 0.000 1.036 160 D HN 0.516 nan 8.370 nan 0.000 0.426 161 Y N -1.464 118.868 120.300 0.054 0.000 2.562 161 Y HA 0.818 5.369 4.550 0.001 0.000 0.343 161 Y C -1.074 174.961 175.900 0.224 0.000 1.025 161 Y CA -1.664 56.418 58.100 -0.030 0.000 1.082 161 Y CB 1.643 39.866 38.460 -0.395 0.000 1.264 161 Y HN -0.027 nan 8.280 nan 0.000 0.478 162 F N 3.663 123.731 119.950 0.196 0.000 2.650 162 F HA 0.659 5.187 4.527 0.001 0.000 0.310 162 F C -2.935 173.129 175.800 0.441 0.000 1.112 162 F CA -2.160 56.021 58.000 0.301 0.000 0.986 162 F CB 2.520 41.615 39.000 0.159 0.000 1.285 162 F HN 0.453 nan 8.300 nan 0.000 0.440 163 P HA 0.190 nan 4.420 nan 0.000 0.297 163 P C -0.858 176.380 177.300 -0.102 0.000 1.307 163 P CA -0.263 62.268 63.100 -0.947 0.000 0.773 163 P CB 0.969 32.136 31.700 -0.888 0.000 1.265 164 E N 0.313 120.319 120.200 -0.324 0.000 2.438 164 E HA 0.097 4.448 4.350 0.001 0.000 0.261 164 E C -1.766 174.795 176.600 -0.064 0.000 1.103 164 E CA -0.573 55.722 56.400 -0.176 0.000 0.959 164 E CB -0.421 29.031 29.700 -0.413 0.000 0.958 164 E HN 0.419 nan 8.360 nan 0.000 0.447 165 P HA 0.216 nan 4.420 nan 0.000 0.289 165 P C -0.753 176.564 177.300 0.029 0.000 1.293 165 P CA -0.619 62.486 63.100 0.008 0.000 0.897 165 P CB 1.348 33.030 31.700 -0.031 0.000 1.166 166 V N -1.498 118.352 119.914 -0.107 0.000 2.612 166 V HA 0.804 4.925 4.120 0.001 0.000 0.301 166 V C 0.069 176.087 176.094 -0.127 0.000 1.046 166 V CA -0.515 61.651 62.300 -0.223 0.000 0.946 166 V CB 0.938 32.404 31.823 -0.595 0.000 1.003 166 V HN 0.754 nan 8.190 nan 0.000 0.459 167 T N 1.107 115.595 114.554 -0.111 0.000 2.895 167 T HA 0.807 5.158 4.350 0.001 0.000 0.283 167 T C -0.538 174.095 174.700 -0.113 0.000 1.014 167 T CA -0.694 61.355 62.100 -0.085 0.000 1.037 167 T CB 1.551 70.381 68.868 -0.064 0.000 1.006 167 T HN 0.908 nan 8.240 nan 0.000 0.468 168 V N 1.889 121.744 119.914 -0.098 0.000 2.588 168 V HA 0.765 4.885 4.120 0.001 0.000 0.304 168 V C 0.053 176.059 176.094 -0.147 0.000 1.042 168 V CA -0.742 61.463 62.300 -0.159 0.000 0.877 168 V CB 1.654 33.395 31.823 -0.137 0.000 0.996 168 V HN 1.127 nan 8.190 nan 0.000 0.425 169 S N 2.679 118.230 115.700 -0.247 0.000 2.671 169 S HA 0.819 5.290 4.470 0.001 0.000 0.299 169 S C -2.195 172.179 174.600 -0.377 0.000 1.116 169 S CA -0.511 57.593 58.200 -0.160 0.000 0.912 169 S CB 1.555 64.706 63.200 -0.082 0.000 1.130 169 S HN 0.590 nan 8.310 nan 0.000 0.501 170 W N 1.889 123.193 121.300 0.007 0.000 2.683 170 W HA 0.467 5.128 4.660 0.001 0.000 0.329 170 W C -0.058 176.482 176.519 0.034 0.000 1.037 170 W CA -0.457 56.907 57.345 0.032 0.000 1.232 170 W CB 0.913 30.399 29.460 0.042 0.000 1.390 170 W HN 0.777 nan 8.180 nan 0.000 0.465 171 N N 2.094 120.937 118.700 0.238 0.000 2.714 171 N HA -0.237 4.504 4.740 0.001 0.000 0.252 171 N C 0.138 175.692 175.510 0.074 0.000 1.014 171 N CA 1.718 54.849 53.050 0.136 0.000 0.735 171 N CB -1.688 36.885 38.487 0.143 0.000 0.924 171 N HN 0.545 nan 8.380 nan 0.000 0.540 172 S N -2.559 113.162 115.700 0.035 0.000 3.581 172 S HA -0.146 4.325 4.470 0.001 0.000 0.354 172 S C 1.382 175.998 174.600 0.027 0.000 1.059 172 S CA 1.859 60.065 58.200 0.011 0.000 1.060 172 S CB -1.604 61.598 63.200 0.003 0.000 0.908 172 S HN 1.622 nan 8.310 nan 0.000 0.475 173 G N -0.444 108.388 108.800 0.054 0.000 2.179 173 G HA2 -0.171 3.790 3.960 0.001 0.000 0.260 173 G HA3 -0.171 3.790 3.960 0.001 0.000 0.260 173 G C 0.878 175.814 174.900 0.061 0.000 0.977 173 G CA 0.877 46.012 45.100 0.058 0.000 0.641 173 G HN 1.724 nan 8.290 nan 0.000 0.533 174 A N -1.029 121.831 122.820 0.065 0.000 2.066 174 A HA 0.508 4.829 4.320 0.001 0.000 0.218 174 A C 1.204 178.832 177.584 0.073 0.000 1.157 174 A CA 1.687 53.757 52.037 0.055 0.000 0.670 174 A CB 0.068 19.093 19.000 0.041 0.000 0.804 174 A HN 1.268 nan 8.150 nan 0.000 0.453 175 L N 0.970 122.266 121.223 0.122 0.000 2.295 175 L HA 0.442 4.783 4.340 0.001 0.000 0.281 175 L C 0.945 177.882 176.870 0.111 0.000 1.018 175 L CA 0.764 55.678 54.840 0.124 0.000 0.841 175 L CB 1.155 43.334 42.059 0.200 0.000 1.218 175 L HN 0.295 nan 8.230 nan 0.000 0.424 176 T N -0.882 113.698 114.554 0.044 0.000 3.019 176 T HA 0.151 4.502 4.350 0.001 0.000 0.247 176 T C 0.847 175.520 174.700 -0.046 0.000 0.992 176 T CA 0.461 62.572 62.100 0.018 0.000 1.036 176 T CB -0.104 68.774 68.868 0.017 0.000 1.063 176 T HN 0.466 nan 8.240 nan 0.000 0.476 177 S N 0.884 116.552 115.700 -0.053 0.000 2.516 177 S HA 0.448 4.919 4.470 0.001 0.000 0.282 177 S C 1.560 176.067 174.600 -0.156 0.000 1.286 177 S CA 0.573 58.721 58.200 -0.087 0.000 1.066 177 S CB -0.452 62.715 63.200 -0.054 0.000 0.884 177 S HN 1.429 nan 8.310 nan 0.000 0.491 178 G N 3.021 111.691 108.800 -0.216 0.000 2.159 178 G HA2 -0.223 3.738 3.960 0.001 0.000 0.256 178 G HA3 -0.223 3.738 3.960 0.001 0.000 0.256 178 G C 0.107 174.704 174.900 -0.504 0.000 0.977 178 G CA 0.133 45.042 45.100 -0.318 0.000 0.652 178 G HN 1.001 nan 8.290 nan 0.000 0.531 179 V N 2.395 122.039 119.914 -0.451 0.000 2.530 179 V HA 0.458 4.579 4.120 0.001 0.000 0.282 179 V C 0.221 175.986 176.094 -0.548 0.000 1.048 179 V CA -0.353 61.702 62.300 -0.408 0.000 0.997 179 V CB 1.227 32.960 31.823 -0.150 0.000 0.987 179 V HN 0.361 nan 8.190 nan 0.000 0.477 180 H N 2.364 121.315 119.070 -0.200 0.000 2.887 180 H HA 0.320 4.877 4.556 0.001 0.000 0.300 180 H C -0.310 174.749 175.328 -0.448 0.000 1.038 180 H CA -0.478 55.351 56.048 -0.365 0.000 1.352 180 H CB 1.546 30.984 29.762 -0.540 0.000 1.473 180 H HN 0.529 nan 8.280 nan 0.000 0.503 181 T N 4.989 119.450 114.554 -0.155 0.000 2.727 181 T HA 0.226 4.577 4.350 0.001 0.000 0.298 181 T C 0.461 175.096 174.700 -0.109 0.000 0.942 181 T CA -0.427 61.633 62.100 -0.067 0.000 0.997 181 T CB -0.240 68.654 68.868 0.043 0.000 0.917 181 T HN 0.152 nan 8.240 nan 0.000 0.487 182 F N 4.018 124.048 119.950 0.134 0.000 2.418 182 F HA 0.330 4.858 4.527 0.001 0.000 0.341 182 F C -1.586 174.273 175.800 0.098 0.000 1.120 182 F CA -2.429 55.634 58.000 0.105 0.000 1.232 182 F CB -0.213 38.846 39.000 0.098 0.000 1.175 182 F HN 0.340 nan 8.300 nan 0.000 0.569 183 P HA 0.049 nan 4.420 nan 0.000 0.263 183 P C -0.754 176.672 177.300 0.211 0.000 1.175 183 P CA -0.090 63.128 63.100 0.197 0.000 0.761 183 P CB 0.266 32.065 31.700 0.164 0.000 0.794 184 A N 3.292 126.225 122.820 0.188 0.000 2.483 184 A HA 0.376 4.697 4.320 0.001 0.000 0.238 184 A C 0.271 177.993 177.584 0.230 0.000 1.070 184 A CA -0.183 51.991 52.037 0.229 0.000 0.770 184 A CB -0.180 18.941 19.000 0.202 0.000 1.008 184 A HN 0.483 nan 8.150 nan 0.000 0.497 185 V N 1.317 121.364 119.914 0.222 0.000 2.459 185 V HA 0.646 4.767 4.120 0.001 0.000 0.295 185 V C -0.167 176.020 176.094 0.154 0.000 1.029 185 V CA -1.071 61.332 62.300 0.172 0.000 0.874 185 V CB 1.142 33.016 31.823 0.085 0.000 0.985 185 V HN 0.823 nan 8.190 nan 0.000 0.438 186 L N 4.913 126.174 121.223 0.062 0.000 2.410 186 L HA 0.383 4.724 4.340 0.001 0.000 0.273 186 L C 0.507 177.286 176.870 -0.151 0.000 1.144 186 L CA 0.826 55.511 54.840 -0.259 0.000 0.863 186 L CB 0.593 42.476 42.059 -0.292 0.000 1.140 186 L HN 0.899 nan 8.230 nan 0.000 0.463 187 Q N 1.941 121.635 119.800 -0.177 0.000 2.199 187 Q HA 0.251 4.592 4.340 0.001 0.000 0.232 187 Q C 1.252 177.184 176.000 -0.113 0.000 0.969 187 Q CA 0.162 55.902 55.803 -0.104 0.000 0.925 187 Q CB 0.963 29.655 28.738 -0.076 0.000 1.198 187 Q HN 0.795 nan 8.270 nan 0.000 0.494 188 S N -0.350 115.304 115.700 -0.076 0.000 2.419 188 S HA -0.200 4.271 4.470 0.001 0.000 0.233 188 S C 1.827 176.376 174.600 -0.084 0.000 1.016 188 S CA 1.442 59.599 58.200 -0.071 0.000 0.974 188 S CB -0.512 62.659 63.200 -0.049 0.000 0.786 188 S HN 0.686 nan 8.310 nan 0.000 0.492 189 S N 0.926 116.575 115.700 -0.086 0.000 2.469 189 S HA 0.220 4.691 4.470 0.001 0.000 0.238 189 S C 1.845 176.363 174.600 -0.137 0.000 0.998 189 S CA 0.995 59.140 58.200 -0.092 0.000 0.957 189 S CB -1.195 61.963 63.200 -0.070 0.000 0.764 189 S HN 1.628 nan 8.310 nan 0.000 0.514 190 G N 0.305 108.999 108.800 -0.177 0.000 2.199 190 G HA2 -0.222 3.738 3.960 0.001 0.000 0.254 190 G HA3 -0.222 3.738 3.960 0.001 0.000 0.254 190 G C -0.079 174.642 174.900 -0.298 0.000 0.982 190 G CA 0.271 45.220 45.100 -0.252 0.000 0.632 190 G HN 0.564 nan 8.290 nan 0.000 0.529 191 L N 0.065 121.151 121.223 -0.227 0.000 2.343 191 L HA 0.695 5.036 4.340 0.001 0.000 0.275 191 L C 0.538 177.221 176.870 -0.311 0.000 1.056 191 L CA -1.485 53.250 54.840 -0.175 0.000 0.804 191 L CB 0.799 42.819 42.059 -0.064 0.000 1.203 191 L HN 0.070 nan 8.230 nan 0.000 0.440 192 Y N 0.445 120.549 120.300 -0.327 0.000 2.316 192 Y HA 0.486 5.037 4.550 0.001 0.000 0.324 192 Y C 0.577 176.223 175.900 -0.423 0.000 1.267 192 Y CA 0.040 57.838 58.100 -0.503 0.000 1.311 192 Y CB 1.781 39.663 38.460 -0.963 0.000 1.267 192 Y HN 0.526 nan 8.280 nan 0.000 0.516 193 S N 2.094 117.826 115.700 0.054 0.000 2.556 193 S HA 0.831 5.302 4.470 0.001 0.000 0.271 193 S C -1.905 172.854 174.600 0.265 0.000 1.135 193 S CA -0.620 57.697 58.200 0.196 0.000 0.858 193 S CB 0.789 64.068 63.200 0.130 0.000 1.114 193 S HN 0.635 nan 8.310 nan 0.000 0.468 194 L N 0.447 121.849 121.223 0.298 0.000 2.720 194 L HA 0.904 5.245 4.340 0.001 0.000 0.261 194 L C -0.971 176.051 176.870 0.254 0.000 1.046 194 L CA -0.475 54.527 54.840 0.271 0.000 0.886 194 L CB 1.321 43.559 42.059 0.298 0.000 1.493 194 L HN 0.448 nan 8.230 nan 0.000 0.407 195 S N 0.123 116.010 115.700 0.312 0.000 2.536 195 S HA 0.804 5.275 4.470 0.001 0.000 0.298 195 S C -0.929 173.921 174.600 0.417 0.000 1.083 195 S CA -0.540 57.871 58.200 0.351 0.000 0.995 195 S CB 1.646 65.056 63.200 0.351 0.000 1.058 195 S HN 0.855 nan 8.310 nan 0.000 0.488 196 S N 2.041 117.947 115.700 0.343 0.000 2.478 196 S HA 0.745 5.215 4.470 0.001 0.000 0.312 196 S C -0.519 174.341 174.600 0.433 0.000 1.094 196 S CA -0.615 57.797 58.200 0.353 0.000 1.081 196 S CB 0.342 63.759 63.200 0.363 0.000 1.007 196 S HN 0.674 nan 8.310 nan 0.000 0.475 197 V N 2.580 122.633 119.914 0.233 0.000 3.046 197 V HA 1.001 5.122 4.120 0.001 0.000 0.316 197 V C -0.555 175.402 176.094 -0.228 0.000 1.104 197 V CA -0.714 61.629 62.300 0.072 0.000 1.006 197 V CB 1.528 33.447 31.823 0.160 0.000 1.058 197 V HN 0.697 nan 8.190 nan 0.000 0.440 198 V N 1.682 121.335 119.914 -0.436 0.000 3.012 198 V HA 0.796 4.916 4.120 0.001 0.000 0.307 198 V C -0.156 175.705 176.094 -0.389 0.000 1.166 198 V CA 0.478 62.464 62.300 -0.524 0.000 0.974 198 V CB 2.731 34.037 31.823 -0.862 0.000 1.040 198 V HN 1.463 nan 8.190 nan 0.000 0.428 199 T N 3.183 117.566 114.554 -0.286 0.000 2.867 199 T HA 0.862 5.212 4.350 0.001 0.000 0.282 199 T C -0.466 174.101 174.700 -0.221 0.000 1.000 199 T CA -0.290 61.684 62.100 -0.210 0.000 1.042 199 T CB 1.465 70.269 68.868 -0.107 0.000 0.973 199 T HN 1.617 nan 8.240 nan 0.000 0.465 200 V N -1.596 118.200 119.914 -0.197 0.000 3.147 200 V HA 0.749 4.870 4.120 0.001 0.000 0.306 200 V C -3.266 172.782 176.094 -0.077 0.000 1.209 200 V CA -3.209 59.003 62.300 -0.147 0.000 1.023 200 V CB 1.453 33.133 31.823 -0.239 0.000 1.059 200 V HN 0.663 nan 8.190 nan 0.000 0.435 201 P HA 0.222 nan 4.420 nan 0.000 0.264 201 P C 0.905 178.207 177.300 0.003 0.000 1.193 201 P CA 0.447 63.543 63.100 -0.006 0.000 0.763 201 P CB 0.908 32.616 31.700 0.013 0.000 0.810 202 S N 2.163 117.860 115.700 -0.005 0.000 2.387 202 S HA -0.173 4.298 4.470 0.001 0.000 0.230 202 S C 1.861 176.476 174.600 0.024 0.000 1.035 202 S CA 1.998 60.200 58.200 0.003 0.000 1.014 202 S CB -0.753 62.447 63.200 -0.001 0.000 0.836 202 S HN 0.697 nan 8.310 nan 0.000 0.466 203 S N 1.598 117.312 115.700 0.023 0.000 2.469 203 S HA -0.098 4.373 4.470 0.001 0.000 0.238 203 S C 1.833 176.458 174.600 0.042 0.000 0.998 203 S CA 1.191 59.407 58.200 0.027 0.000 0.957 203 S CB -0.574 62.637 63.200 0.019 0.000 0.764 203 S HN 0.626 nan 8.310 nan 0.000 0.514 204 S N 1.350 117.089 115.700 0.065 0.000 2.489 204 S HA 0.208 4.679 4.470 0.001 0.000 0.228 204 S C 0.708 175.393 174.600 0.141 0.000 0.995 204 S CA -0.386 57.874 58.200 0.101 0.000 0.934 204 S CB -0.804 62.495 63.200 0.166 0.000 0.771 204 S HN 0.531 nan 8.310 nan 0.000 0.522 205 L N 1.970 123.276 121.223 0.139 0.000 2.490 205 L HA 0.394 4.735 4.340 0.001 0.000 0.274 205 L C 1.803 178.726 176.870 0.088 0.000 1.201 205 L CA 0.649 55.578 54.840 0.147 0.000 0.869 205 L CB -0.132 41.983 42.059 0.094 0.000 1.123 205 L HN 0.550 nan 8.230 nan 0.000 0.484 206 G N 1.936 110.785 108.800 0.082 0.000 3.757 206 G HA2 -0.366 3.595 3.960 0.001 0.000 0.215 206 G HA3 -0.366 3.595 3.960 0.001 0.000 0.215 206 G C 0.947 175.855 174.900 0.014 0.000 1.411 206 G CA 0.449 45.574 45.100 0.043 0.000 0.896 206 G HN 0.547 nan 8.290 nan 0.000 0.581 207 T N 1.027 115.586 114.554 0.008 0.000 2.737 207 T HA 0.108 4.459 4.350 0.001 0.000 0.265 207 T C 1.186 175.845 174.700 -0.068 0.000 1.038 207 T CA 2.054 64.143 62.100 -0.018 0.000 1.144 207 T CB -0.092 68.772 68.868 -0.007 0.000 0.866 207 T HN 0.613 nan 8.240 nan 0.000 0.434 208 Q N 2.672 122.404 119.800 -0.113 0.000 2.256 208 Q HA 0.305 4.646 4.340 0.001 0.000 0.254 208 Q C -0.491 175.226 176.000 -0.472 0.000 0.916 208 Q CA -0.390 55.223 55.803 -0.318 0.000 0.932 208 Q CB 0.846 29.334 28.738 -0.416 0.000 1.207 208 Q HN 0.392 nan 8.270 nan 0.000 0.426 209 T N 1.622 115.932 114.554 -0.406 0.000 2.856 209 T HA 0.500 4.851 4.350 0.001 0.000 0.292 209 T C -0.740 173.717 174.700 -0.405 0.000 0.980 209 T CA -0.382 61.550 62.100 -0.280 0.000 1.091 209 T CB 0.341 69.148 68.868 -0.101 0.000 0.936 209 T HN 0.418 nan 8.240 nan 0.000 0.503 210 Y N 2.231 122.602 120.300 0.117 0.000 2.328 210 Y HA 0.607 5.157 4.550 0.001 0.000 0.333 210 Y C 0.010 176.081 175.900 0.285 0.000 0.958 210 Y CA -1.490 56.740 58.100 0.217 0.000 1.167 210 Y CB 1.317 39.880 38.460 0.172 0.000 1.151 210 Y HN 0.609 nan 8.280 nan 0.000 0.470 211 I N 3.980 124.801 120.570 0.419 0.000 2.447 211 I HA 0.343 4.514 4.170 0.001 0.000 0.287 211 I C -0.566 175.501 176.117 -0.083 0.000 1.023 211 I CA -0.943 60.458 61.300 0.167 0.000 1.083 211 I CB 1.293 39.328 38.000 0.058 0.000 1.245 211 I HN 0.653 nan 8.210 nan 0.000 0.434 212 c N 3.026 121.316 118.600 -0.516 0.000 2.435 212 c HA 0.546 5.117 4.570 0.001 0.000 0.375 212 c C -0.057 173.724 174.090 -0.515 0.000 1.281 212 c CA -0.769 54.914 56.329 -1.077 0.000 1.963 212 c CB -0.790 40.899 42.510 -1.368 0.000 2.490 212 c HN 0.802 nan 8.230 nan 0.000 0.557 213 N N 2.136 120.563 118.700 -0.455 0.000 2.511 213 N HA 0.519 5.259 4.740 0.001 0.000 0.249 213 N C -1.065 174.295 175.510 -0.250 0.000 0.971 213 N CA -0.475 52.420 53.050 -0.260 0.000 0.938 213 N CB 1.662 40.046 38.487 -0.172 0.000 1.131 213 N HN 0.625 nan 8.380 nan 0.000 0.505 214 V N 2.231 122.018 119.914 -0.211 0.000 2.350 214 V HA 0.337 4.458 4.120 0.001 0.000 0.276 214 V C -0.265 175.748 176.094 -0.134 0.000 1.028 214 V CA -0.683 61.505 62.300 -0.186 0.000 0.860 214 V CB 0.922 32.629 31.823 -0.194 0.000 0.990 214 V HN 0.648 nan 8.190 nan 0.000 0.453 215 N N 2.685 121.313 118.700 -0.119 0.000 2.407 215 N HA 0.272 5.013 4.740 0.001 0.000 0.277 215 N C -0.774 174.704 175.510 -0.054 0.000 0.995 215 N CA -0.405 52.597 53.050 -0.079 0.000 0.903 215 N CB 0.934 39.377 38.487 -0.074 0.000 1.218 215 N HN 0.776 nan 8.380 nan 0.000 0.487 216 H N 2.853 121.831 119.070 -0.153 0.000 2.683 216 H HA 0.115 4.672 4.556 0.001 0.000 0.270 216 H C 0.609 175.887 175.328 -0.083 0.000 1.201 216 H CA -0.225 55.731 56.048 -0.153 0.000 1.277 216 H CB 0.877 30.541 29.762 -0.164 0.000 1.400 216 H HN 0.405 nan 8.280 nan 0.000 0.504 217 K N 3.962 124.212 120.400 -0.251 0.000 2.032 217 K HA -0.048 4.273 4.320 0.001 0.000 0.209 217 K C -1.196 175.220 176.600 -0.307 0.000 1.048 217 K CA 1.405 57.562 56.287 -0.216 0.000 0.927 217 K CB -0.951 31.461 32.500 -0.145 0.000 0.712 217 K HN 0.558 nan 8.250 nan 0.000 0.441 218 P HA -0.131 nan 4.420 nan 0.000 0.217 218 P C 1.214 178.367 177.300 -0.246 0.000 1.148 218 P CA 2.075 64.946 63.100 -0.382 0.000 0.834 218 P CB -0.123 31.306 31.700 -0.452 0.000 0.783 219 S N -3.160 112.375 115.700 -0.276 0.000 2.554 219 S HA 0.176 4.647 4.470 0.001 0.000 0.226 219 S C 0.719 175.327 174.600 0.015 0.000 0.980 219 S CA -0.080 58.133 58.200 0.022 0.000 0.939 219 S CB -1.048 62.322 63.200 0.284 0.000 0.832 219 S HN 0.014 nan 8.310 nan 0.000 0.486 220 N N 1.177 119.850 118.700 -0.045 0.000 2.727 220 N HA -0.150 4.591 4.740 0.001 0.000 0.249 220 N C -1.207 174.303 175.510 -0.000 0.000 1.048 220 N CA 1.168 54.203 53.050 -0.026 0.000 0.714 220 N CB -1.755 36.724 38.487 -0.014 0.000 0.959 220 N HN 0.545 nan 8.380 nan 0.000 0.544 221 T N 0.417 114.983 114.554 0.019 0.000 2.770 221 T HA 0.496 4.847 4.350 0.001 0.000 0.283 221 T C -0.539 174.160 174.700 -0.001 0.000 0.988 221 T CA -0.547 61.572 62.100 0.032 0.000 0.957 221 T CB 1.581 70.502 68.868 0.088 0.000 0.930 221 T HN 0.073 nan 8.240 nan 0.000 0.443 222 K N 2.288 122.673 120.400 -0.024 0.000 2.471 222 K HA 0.733 5.054 4.320 0.001 0.000 0.252 222 K C -0.921 175.643 176.600 -0.059 0.000 0.938 222 K CA -0.784 55.475 56.287 -0.047 0.000 0.796 222 K CB 2.152 34.626 32.500 -0.043 0.000 1.161 222 K HN 0.533 nan 8.250 nan 0.000 0.425 223 V N 2.210 122.073 119.914 -0.084 0.000 2.686 223 V HA 0.466 4.587 4.120 0.001 0.000 0.306 223 V C -0.997 175.029 176.094 -0.114 0.000 1.065 223 V CA -1.058 61.185 62.300 -0.095 0.000 0.894 223 V CB 2.268 34.021 31.823 -0.116 0.000 1.004 223 V HN 0.838 nan 8.190 nan 0.000 0.424 224 D N 3.289 123.632 120.400 -0.095 0.000 2.308 224 D HA 0.512 5.153 4.640 0.001 0.000 0.242 224 D C -0.537 175.712 176.300 -0.085 0.000 1.059 224 D CA -0.556 53.384 54.000 -0.101 0.000 0.830 224 D CB 2.598 43.356 40.800 -0.070 0.000 1.161 224 D HN 0.328 nan 8.370 nan 0.000 0.494 225 K N 1.070 121.408 120.400 -0.102 0.000 2.376 225 K HA 0.462 4.783 4.320 0.001 0.000 0.257 225 K C -0.534 176.069 176.600 0.005 0.000 0.939 225 K CA -0.695 55.562 56.287 -0.050 0.000 0.809 225 K CB 0.999 33.463 32.500 -0.059 0.000 1.121 225 K HN 0.312 nan 8.250 nan 0.000 0.425 226 K N 2.444 122.872 120.400 0.047 0.000 2.312 226 K HA 0.403 4.724 4.320 0.001 0.000 0.287 226 K C -0.496 176.191 176.600 0.145 0.000 1.062 226 K CA -0.461 55.886 56.287 0.101 0.000 0.934 226 K CB 0.749 33.294 32.500 0.075 0.000 1.027 226 K HN 0.435 nan 8.250 nan 0.000 0.478 227 V N 3.899 123.952 119.914 0.231 0.000 2.328 227 V HA 0.334 4.455 4.120 0.001 0.000 0.278 227 V C -0.193 176.032 176.094 0.218 0.000 1.021 227 V CA -0.656 61.789 62.300 0.243 0.000 0.838 227 V CB 0.603 32.634 31.823 0.347 0.000 0.999 227 V HN 0.967 nan 8.190 nan 0.000 0.447 228 E N 5.028 125.320 120.200 0.154 0.000 2.244 228 E HA 0.586 4.937 4.350 0.001 0.000 0.266 228 E C -2.378 174.282 176.600 0.100 0.000 0.914 228 E CA -1.703 54.774 56.400 0.128 0.000 0.794 228 E CB 1.982 31.741 29.700 0.098 0.000 1.210 228 E HN 0.492 nan 8.360 nan 0.000 0.414 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.138 63.100 0.062 0.000 0.800 229 P CB 0.000 31.735 31.700 0.058 0.000 0.726