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_S DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXXVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLV 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 0.000 174.604 174.600 0.006 0.000 1.055 8 S CA 0.000 58.203 58.200 0.005 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.238 nan 4.420 nan 0.000 0.222 9 P C 1.354 178.666 177.300 0.020 0.000 1.155 9 P CA 1.853 64.959 63.100 0.011 0.000 0.890 9 P CB 0.064 31.772 31.700 0.013 0.000 0.790 10 E N -1.381 118.833 120.200 0.023 0.000 2.158 10 E HA -0.191 4.160 4.350 0.002 0.000 0.191 10 E C 2.123 178.743 176.600 0.033 0.000 0.982 10 E CA 0.680 57.100 56.400 0.033 0.000 0.823 10 E CB -0.257 29.461 29.700 0.029 0.000 0.766 10 E HN 0.211 nan 8.360 nan 0.000 0.468 11 Q N 1.278 121.091 119.800 0.022 0.000 2.020 11 Q HA -0.073 4.268 4.340 0.002 0.000 0.198 11 Q C 2.029 178.039 176.000 0.016 0.000 0.974 11 Q CA 1.865 57.680 55.803 0.019 0.000 0.829 11 Q CB -0.442 28.303 28.738 0.011 0.000 0.894 11 Q HN 0.207 nan 8.270 nan 0.000 0.433 12 A N 0.411 123.233 122.820 0.003 0.000 1.873 12 A HA -0.266 4.054 4.320 0.002 0.000 0.218 12 A C 2.183 179.758 177.584 -0.015 0.000 1.193 12 A CA 2.240 54.267 52.037 -0.017 0.000 0.629 12 A CB -0.869 18.111 19.000 -0.033 0.000 0.826 12 A HN 0.566 nan 8.150 nan 0.000 0.447 13 M N -0.505 119.105 119.600 0.017 0.000 2.089 13 M HA -0.223 4.258 4.480 0.002 0.000 0.257 13 M C 2.160 178.545 176.300 0.141 0.000 1.071 13 M CA 2.396 57.746 55.300 0.084 0.000 1.096 13 M CB -0.293 32.378 32.600 0.118 0.000 1.330 13 M HN 0.472 nan 8.290 nan 0.000 0.403 14 R N -0.443 120.115 120.500 0.097 0.000 2.066 14 R HA -0.135 4.206 4.340 0.002 0.000 0.232 14 R C 2.113 178.461 176.300 0.080 0.000 1.131 14 R CA 1.952 58.111 56.100 0.099 0.000 0.955 14 R CB -0.288 30.051 30.300 0.065 0.000 0.851 14 R HN 0.541 nan 8.270 nan 0.000 0.432 15 E N -0.038 120.187 120.200 0.042 0.000 2.031 15 E HA -0.209 4.142 4.350 0.002 0.000 0.193 15 E C 2.205 178.813 176.600 0.012 0.000 0.994 15 E CA 1.415 57.826 56.400 0.019 0.000 0.800 15 E CB 0.008 29.708 29.700 -0.001 0.000 0.752 15 E HN 0.330 nan 8.360 nan 0.000 0.447 16 R N 0.349 120.842 120.500 -0.011 0.000 2.096 16 R HA -0.146 4.195 4.340 0.002 0.000 0.240 16 R C 2.645 178.997 176.300 0.086 0.000 1.139 16 R CA 1.484 57.553 56.100 -0.051 0.000 0.952 16 R CB -0.583 29.550 30.300 -0.279 0.000 0.854 16 R HN 0.043 nan 8.270 nan 0.000 0.436 17 S N 0.546 116.404 115.700 0.263 0.000 2.370 17 S HA -0.218 4.253 4.470 0.002 0.000 0.226 17 S C 1.920 176.528 174.600 0.012 0.000 1.033 17 S CA 1.699 60.102 58.200 0.338 0.000 1.011 17 S CB -0.101 63.359 63.200 0.433 0.000 0.852 17 S HN 0.267 nan 8.310 nan 0.000 0.457 18 E N 1.266 121.487 120.200 0.035 0.000 2.028 18 E HA -0.066 4.285 4.350 0.002 0.000 0.191 18 E C 2.043 178.608 176.600 -0.058 0.000 0.988 18 E CA 1.395 57.791 56.400 -0.007 0.000 0.799 18 E CB -0.780 28.929 29.700 0.015 0.000 0.755 18 E HN 0.573 nan 8.360 nan 0.000 0.447 19 L N -0.343 120.852 121.223 -0.047 0.000 2.081 19 L HA -0.255 4.086 4.340 0.002 0.000 0.212 19 L C 2.168 178.978 176.870 -0.101 0.000 1.080 19 L CA 1.882 56.689 54.840 -0.054 0.000 0.754 19 L CB -0.379 41.658 42.059 -0.037 0.000 0.893 19 L HN 0.276 nan 8.230 nan 0.000 0.433 20 A N -0.394 122.308 122.820 -0.198 0.000 1.854 20 A HA -0.207 4.114 4.320 0.002 0.000 0.214 20 A C 2.408 179.776 177.584 -0.361 0.000 1.192 20 A CA 1.427 53.257 52.037 -0.345 0.000 0.611 20 A CB -0.638 17.920 19.000 -0.736 0.000 0.832 20 A HN 0.435 nan 8.150 nan 0.000 0.442 21 R N -0.022 120.227 120.500 -0.419 0.000 2.091 21 R HA -0.170 4.171 4.340 0.002 0.000 0.238 21 R C 2.175 178.437 176.300 -0.063 0.000 1.136 21 R CA 1.933 57.934 56.100 -0.165 0.000 0.959 21 R CB -0.253 30.020 30.300 -0.045 0.000 0.856 21 R HN 0.539 nan 8.270 nan 0.000 0.437 22 K N -1.080 119.284 120.400 -0.061 0.000 2.032 22 K HA -0.122 4.199 4.320 0.002 0.000 0.209 22 K C 2.081 178.671 176.600 -0.016 0.000 1.048 22 K CA 1.478 57.750 56.287 -0.026 0.000 0.927 22 K CB -0.377 32.109 32.500 -0.023 0.000 0.712 22 K HN 0.326 nan 8.250 nan 0.000 0.441 23 G N 1.509 110.292 108.800 -0.028 0.000 2.440 23 G HA2 -0.234 3.727 3.960 0.002 0.000 0.218 23 G HA3 -0.234 3.727 3.960 0.002 0.000 0.218 23 G C 1.502 176.413 174.900 0.019 0.000 1.154 23 G CA 0.799 45.895 45.100 -0.005 0.000 0.767 23 G HN 0.168 nan 8.290 nan 0.000 0.552 24 I N 1.256 121.837 120.570 0.018 0.000 2.315 24 I HA -0.109 4.062 4.170 0.002 0.000 0.248 24 I C 3.250 179.392 176.117 0.042 0.000 1.117 24 I CA 0.771 62.099 61.300 0.048 0.000 1.404 24 I CB -0.213 37.828 38.000 0.068 0.000 1.071 24 I HN 0.238 nan 8.210 nan 0.000 0.419 25 A N 1.998 124.835 122.820 0.028 0.000 1.877 25 A HA -0.215 4.106 4.320 0.002 0.000 0.216 25 A C 2.335 179.934 177.584 0.026 0.000 1.186 25 A CA 1.746 53.800 52.037 0.027 0.000 0.620 25 A CB -0.665 18.347 19.000 0.020 0.000 0.822 25 A HN 0.542 nan 8.150 nan 0.000 0.443 26 R N -0.367 120.147 120.500 0.024 0.000 2.339 26 R HA 0.347 4.688 4.340 0.002 0.000 0.199 26 R C 0.558 176.878 176.300 0.034 0.000 1.018 26 R CA 0.615 56.730 56.100 0.024 0.000 1.036 26 R CB -0.471 29.840 30.300 0.018 0.000 0.899 26 R HN 0.361 nan 8.270 nan 0.000 0.473 27 A N 1.509 124.356 122.820 0.044 0.000 2.294 27 A HA 0.394 4.715 4.320 0.002 0.000 0.330 27 A C -0.540 177.075 177.584 0.052 0.000 1.133 27 A CA -0.864 51.210 52.037 0.061 0.000 0.836 27 A CB 0.793 19.846 19.000 0.088 0.000 1.190 27 A HN 0.273 nan 8.150 nan 0.000 0.492 28 K N 0.644 121.079 120.400 0.059 0.000 2.336 28 K HA 0.273 4.593 4.320 0.002 0.000 0.262 28 K C -0.050 176.571 176.600 0.036 0.000 0.992 28 K CA 0.182 56.497 56.287 0.046 0.000 0.927 28 K CB 0.321 32.852 32.500 0.052 0.000 0.956 28 K HN 0.594 nan 8.250 nan 0.000 0.495 29 S N 0.610 116.325 115.700 0.025 0.000 2.616 29 S HA 0.414 4.885 4.470 0.002 0.000 0.277 29 S C -0.490 174.119 174.600 0.014 0.000 1.234 29 S CA -0.937 57.273 58.200 0.017 0.000 1.028 29 S CB 1.344 64.553 63.200 0.015 0.000 0.988 29 S HN 0.291 nan 8.310 nan 0.000 0.522 30 V N 2.238 122.156 119.914 0.007 0.000 2.876 30 V HA 0.672 4.793 4.120 0.002 0.000 0.312 30 V C -0.694 175.421 176.094 0.035 0.000 1.085 30 V CA -0.656 61.653 62.300 0.016 0.000 0.945 30 V CB 2.000 33.808 31.823 -0.024 0.000 1.017 30 V HN 0.633 nan 8.190 nan 0.000 0.428 31 V N 1.996 121.948 119.914 0.063 0.000 2.841 31 V HA 0.938 5.059 4.120 0.002 0.000 0.310 31 V C -0.278 175.869 176.094 0.089 0.000 1.090 31 V CA -0.359 61.980 62.300 0.064 0.000 0.930 31 V CB 2.130 33.965 31.823 0.020 0.000 1.014 31 V HN 1.149 nan 8.190 nan 0.000 0.425 32 A N 4.896 127.750 122.820 0.056 0.000 2.422 32 A HA 0.997 5.318 4.320 0.002 0.000 0.302 32 A C -1.583 175.970 177.584 -0.053 0.000 1.041 32 A CA -0.472 51.519 52.037 -0.076 0.000 0.708 32 A CB 1.599 20.543 19.000 -0.093 0.000 1.257 32 A HN 1.286 nan 8.150 nan 0.000 0.414 33 L N -0.626 120.547 121.223 -0.083 0.000 2.506 33 L HA 0.945 5.286 4.340 0.002 0.000 0.257 33 L C -0.085 176.841 176.870 0.092 0.000 0.964 33 L CA -1.121 53.739 54.840 0.033 0.000 0.836 33 L CB 0.795 42.931 42.059 0.128 0.000 1.384 33 L HN 1.079 nan 8.230 nan 0.000 0.410 34 A N 1.541 124.449 122.820 0.148 0.000 2.388 34 A HA 0.706 5.027 4.320 0.002 0.000 0.257 34 A C -0.760 177.028 177.584 0.341 0.000 1.095 34 A CA 0.179 52.319 52.037 0.172 0.000 0.791 34 A CB -0.043 19.017 19.000 0.100 0.000 1.029 34 A HN 1.303 nan 8.150 nan 0.000 0.489 35 Y N -1.875 118.472 120.300 0.078 0.000 2.689 35 Y HA 0.627 5.178 4.550 0.001 0.000 0.333 35 Y C 0.881 176.797 175.900 0.026 0.000 1.190 35 Y CA -0.434 57.699 58.100 0.054 0.000 1.063 35 Y CB 0.935 39.412 38.460 0.029 0.000 1.294 35 Y HN 0.674 nan 8.280 nan 0.000 0.466 36 A N 0.833 123.648 122.820 -0.008 0.000 1.940 36 A HA 0.016 4.337 4.320 0.002 0.000 0.219 36 A C 1.860 179.242 177.584 -0.337 0.000 1.176 36 A CA 1.948 53.917 52.037 -0.113 0.000 0.631 36 A CB -1.589 17.418 19.000 0.010 0.000 0.814 36 A HN 1.249 nan 8.150 nan 0.000 0.446 37 G N -2.324 106.008 108.800 -0.780 0.000 2.985 37 G HA2 0.443 4.404 3.960 0.002 0.000 0.209 37 G HA3 0.443 4.404 3.960 0.002 0.000 0.209 37 G C 0.748 175.185 174.900 -0.772 0.000 1.165 37 G CA 0.775 45.456 45.100 -0.698 0.000 0.776 37 G HN 1.451 nan 8.290 nan 0.000 0.541 38 G N -1.393 106.835 108.800 -0.954 0.000 2.295 38 G HA2 0.171 4.132 3.960 0.002 0.000 0.155 38 G HA3 0.171 4.132 3.960 0.002 0.000 0.155 38 G C -1.386 173.345 174.900 -0.282 0.000 1.307 38 G CA -0.062 44.771 45.100 -0.444 0.000 1.140 38 G HN 0.547 nan 8.290 nan 0.000 0.470 39 V N 0.844 120.724 119.914 -0.055 0.000 2.581 39 V HA 0.765 4.886 4.120 0.002 0.000 0.303 39 V C -0.497 175.634 176.094 0.063 0.000 1.041 39 V CA -0.602 61.680 62.300 -0.031 0.000 0.907 39 V CB 1.557 33.248 31.823 -0.220 0.000 0.994 39 V HN 0.954 nan 8.190 nan 0.000 0.442 40 L N 4.374 125.583 121.223 -0.023 0.000 2.322 40 L HA 0.700 5.041 4.340 0.002 0.000 0.281 40 L C -1.343 175.359 176.870 -0.280 0.000 1.014 40 L CA 0.115 54.898 54.840 -0.095 0.000 0.815 40 L CB 1.337 43.319 42.059 -0.127 0.000 1.247 40 L HN 0.441 nan 8.230 nan 0.000 0.421 41 F N 4.681 124.665 119.950 0.056 0.000 2.467 41 F HA 0.695 5.223 4.527 0.001 0.000 0.336 41 F C -0.362 175.452 175.800 0.024 0.000 1.123 41 F CA -0.659 57.374 58.000 0.054 0.000 0.964 41 F CB 2.077 41.137 39.000 0.100 0.000 1.136 41 F HN 0.133 nan 8.300 nan 0.000 0.447 42 V N 2.973 123.004 119.914 0.194 0.000 2.569 42 V HA 0.863 4.984 4.120 0.002 0.000 0.301 42 V C -0.692 175.457 176.094 0.092 0.000 1.044 42 V CA -0.805 61.559 62.300 0.106 0.000 0.874 42 V CB 1.544 33.392 31.823 0.043 0.000 1.002 42 V HN 0.898 nan 8.190 nan 0.000 0.424 43 A N 3.041 125.908 122.820 0.078 0.000 2.498 43 A HA 0.771 5.092 4.320 0.002 0.000 0.298 43 A C -0.544 177.068 177.584 0.047 0.000 1.075 43 A CA -0.657 51.413 52.037 0.056 0.000 0.714 43 A CB 1.596 20.626 19.000 0.051 0.000 1.299 43 A HN 0.818 nan 8.150 nan 0.000 0.407 44 E N 1.243 121.465 120.200 0.038 0.000 2.104 44 E HA 0.190 4.541 4.350 0.002 0.000 0.278 44 E C -0.911 175.716 176.600 0.045 0.000 1.127 44 E CA -0.046 56.375 56.400 0.034 0.000 0.897 44 E CB 0.172 29.889 29.700 0.028 0.000 1.043 44 E HN 0.479 nan 8.360 nan 0.000 0.410 45 N N 5.703 124.431 118.700 0.045 0.000 2.577 45 N HA 0.260 5.001 4.740 0.002 0.000 0.275 45 N C -2.452 173.079 175.510 0.035 0.000 1.091 45 N CA -1.972 51.109 53.050 0.052 0.000 0.843 45 N CB 1.709 40.238 38.487 0.071 0.000 1.295 45 N HN 0.199 nan 8.380 nan 0.000 0.530 46 P HA -0.066 nan 4.420 nan 0.000 0.217 46 P C 0.041 177.345 177.300 0.006 0.000 1.150 46 P CA 0.766 63.874 63.100 0.013 0.000 0.832 46 P CB 0.236 31.941 31.700 0.007 0.000 0.787 47 S N -0.065 115.635 115.700 0.000 0.000 2.549 47 S HA 0.023 4.494 4.470 0.002 0.000 0.283 47 S C 1.610 176.210 174.600 -0.001 0.000 1.320 47 S CA -0.500 57.690 58.200 -0.016 0.000 1.058 47 S CB 0.314 63.482 63.200 -0.053 0.000 0.882 47 S HN 0.057 nan 8.310 nan 0.000 0.498 48 R N 2.775 123.271 120.500 -0.006 0.000 2.075 48 R HA -0.026 4.315 4.340 0.002 0.000 0.232 48 R C 1.695 178.002 176.300 0.011 0.000 1.126 48 R CA 1.643 57.746 56.100 0.005 0.000 0.963 48 R CB -0.667 29.633 30.300 0.000 0.000 0.858 48 R HN 0.670 nan 8.270 nan 0.000 0.435 49 S N 0.128 115.823 115.700 -0.008 0.000 2.603 49 S HA 0.289 4.760 4.470 0.002 0.000 0.232 49 S C 0.556 175.152 174.600 -0.006 0.000 1.016 49 S CA -0.738 57.463 58.200 0.001 0.000 0.976 49 S CB 0.397 63.592 63.200 -0.008 0.000 0.921 49 S HN 0.101 nan 8.310 nan 0.000 0.516 50 L N 3.501 124.692 121.223 -0.053 0.000 2.264 50 L HA 0.432 4.773 4.340 0.002 0.000 0.287 50 L C -0.208 176.751 176.870 0.149 0.000 1.039 50 L CA -0.462 54.322 54.840 -0.093 0.000 0.829 50 L CB 0.925 42.685 42.059 -0.498 0.000 1.211 50 L HN 0.282 nan 8.230 nan 0.000 0.427 51 Q N 3.212 123.194 119.800 0.303 0.000 2.352 51 Q HA 0.157 4.498 4.340 0.002 0.000 0.260 51 Q C 0.126 176.410 176.000 0.473 0.000 0.976 51 Q CA 0.053 56.050 55.803 0.324 0.000 0.881 51 Q CB 1.700 30.594 28.738 0.260 0.000 1.235 51 Q HN 0.532 nan 8.270 nan 0.000 0.419 52 K N 1.066 121.648 120.400 0.305 0.000 2.402 52 K HA 0.345 4.666 4.320 0.002 0.000 0.203 52 K C 0.205 176.814 176.600 0.016 0.000 1.077 52 K CA 0.218 56.605 56.287 0.167 0.000 1.051 52 K CB 0.918 33.460 32.500 0.070 0.000 0.907 52 K HN 0.470 nan 8.250 nan 0.000 0.554 53 I N 0.538 121.167 120.570 0.097 0.000 2.498 53 I HA 0.212 4.383 4.170 0.002 0.000 0.290 53 I C -0.703 175.479 176.117 0.107 0.000 1.032 53 I CA -0.715 60.595 61.300 0.017 0.000 1.073 53 I CB 2.177 40.196 38.000 0.031 0.000 1.251 53 I HN -0.154 nan 8.210 nan 0.000 0.426 54 S N 4.251 119.931 115.700 -0.034 0.000 2.579 54 S HA 0.326 4.797 4.470 0.002 0.000 0.272 54 S C -1.177 172.937 174.600 -0.811 0.000 1.141 54 S CA -0.691 57.295 58.200 -0.356 0.000 0.843 54 S CB 1.916 65.017 63.200 -0.164 0.000 1.122 54 S HN 0.695 nan 8.310 nan 0.000 0.468 55 E N 2.374 121.823 120.200 -1.251 0.000 2.354 55 E HA 0.326 4.677 4.350 0.002 0.000 0.269 55 E C -0.003 176.422 176.600 -0.291 0.000 1.036 55 E CA -0.337 55.548 56.400 -0.857 0.000 0.876 55 E CB 0.588 29.897 29.700 -0.652 0.000 1.009 55 E HN 0.670 nan 8.360 nan 0.000 0.416 56 L N 3.264 124.449 121.223 -0.063 0.000 2.519 56 L HA 0.267 4.608 4.340 0.002 0.000 0.194 56 L C 0.048 177.043 176.870 0.208 0.000 1.072 56 L CA 0.003 54.883 54.840 0.066 0.000 0.845 56 L CB 0.397 42.553 42.059 0.162 0.000 1.138 56 L HN 0.606 nan 8.230 nan 0.000 0.487 57 Y N -0.744 119.582 120.300 0.044 0.000 2.728 57 Y HA 0.145 4.697 4.550 0.002 0.000 0.330 57 Y C 0.461 176.407 175.900 0.078 0.000 1.234 57 Y CA -1.120 57.017 58.100 0.062 0.000 1.070 57 Y CB 0.799 39.309 38.460 0.083 0.000 1.300 57 Y HN -0.056 nan 8.280 nan 0.000 0.467 58 D N 0.313 120.588 120.400 -0.208 0.000 2.242 58 D HA -0.209 4.432 4.640 0.002 0.000 0.190 58 D C 0.962 177.291 176.300 0.049 0.000 1.012 58 D CA 1.961 55.914 54.000 -0.077 0.000 0.875 58 D CB 0.175 40.946 40.800 -0.048 0.000 0.922 58 D HN 0.331 nan 8.370 nan 0.000 0.448 59 R N -0.787 119.767 120.500 0.090 0.000 2.566 59 R HA 0.264 4.605 4.340 0.002 0.000 0.388 59 R C -0.506 175.884 176.300 0.150 0.000 0.989 59 R CA -0.103 56.032 56.100 0.059 0.000 1.164 59 R CB 0.713 30.933 30.300 -0.132 0.000 1.459 59 R HN 0.015 nan 8.270 nan 0.000 0.553 60 V N 0.653 120.695 119.914 0.213 0.000 2.417 60 V HA 0.716 4.837 4.120 0.002 0.000 0.291 60 V C 0.557 176.815 176.094 0.274 0.000 1.024 60 V CA -0.884 61.567 62.300 0.252 0.000 0.861 60 V CB 1.736 33.711 31.823 0.254 0.000 0.985 60 V HN 0.265 nan 8.190 nan 0.000 0.436 61 G N 2.744 111.757 108.800 0.356 0.000 2.489 61 G HA2 0.749 4.710 3.960 0.002 0.000 0.327 61 G HA3 0.749 4.710 3.960 0.002 0.000 0.327 61 G C -1.652 173.408 174.900 0.267 0.000 1.189 61 G CA -0.539 44.770 45.100 0.348 0.000 0.962 61 G HN 0.571 nan 8.290 nan 0.000 0.486 62 F N 0.431 120.255 119.950 -0.210 0.000 2.569 62 F HA 0.738 5.266 4.527 0.002 0.000 0.312 62 F C -0.382 175.130 175.800 -0.480 0.000 1.109 62 F CA -0.722 57.140 58.000 -0.230 0.000 0.919 62 F CB 2.144 41.063 39.000 -0.134 0.000 1.211 62 F HN 0.785 nan 8.300 nan 0.000 0.446 63 A N 3.841 126.106 122.820 -0.925 0.000 2.520 63 A HA 0.980 5.300 4.320 0.002 0.000 0.298 63 A C -1.787 175.211 177.584 -0.976 0.000 1.051 63 A CA -0.119 51.464 52.037 -0.756 0.000 0.690 63 A CB 1.403 20.180 19.000 -0.372 0.000 1.281 63 A HN 1.689 nan 8.150 nan 0.000 0.402 64 A N 0.118 122.436 122.820 -0.837 0.000 2.594 64 A HA 1.021 5.342 4.320 0.002 0.000 0.291 64 A C -0.539 176.605 177.584 -0.733 0.000 1.105 64 A CA -0.050 51.465 52.037 -0.871 0.000 0.694 64 A CB 1.330 19.659 19.000 -1.118 0.000 1.291 64 A HN 2.614 nan 8.150 nan 0.000 0.410 65 A N -0.410 122.137 122.820 -0.455 0.000 2.475 65 A HA 1.021 5.342 4.320 0.002 0.000 0.301 65 A C 0.286 177.896 177.584 0.043 0.000 1.059 65 A CA 0.293 52.224 52.037 -0.178 0.000 0.710 65 A CB 1.192 20.145 19.000 -0.078 0.000 1.288 65 A HN 2.893 nan 8.150 nan 0.000 0.408 66 G N 0.554 109.483 108.800 0.214 0.000 2.265 66 G HA2 0.092 4.053 3.960 0.002 0.000 0.246 66 G HA3 0.092 4.053 3.960 0.002 0.000 0.246 66 G C -0.511 174.592 174.900 0.339 0.000 1.299 66 G CA -0.333 44.919 45.100 0.253 0.000 1.117 66 G HN 0.853 nan 8.290 nan 0.000 0.485 67 K N 0.534 121.046 120.400 0.187 0.000 2.378 67 K HA 0.367 4.688 4.320 0.002 0.000 0.288 67 K C 1.303 177.779 176.600 -0.207 0.000 1.057 67 K CA -0.136 56.168 56.287 0.028 0.000 0.971 67 K CB 0.142 32.596 32.500 -0.076 0.000 0.975 67 K HN 0.446 nan 8.250 nan 0.000 0.475 68 F N 5.321 124.995 119.950 -0.459 0.000 2.043 68 F HA -0.355 4.173 4.527 0.001 0.000 0.297 68 F C 1.718 176.978 175.800 -0.900 0.000 1.121 68 F CA 2.654 60.006 58.000 -1.080 0.000 1.199 68 F CB -0.395 38.317 39.000 -0.480 0.000 0.968 68 F HN 0.826 nan 8.300 nan 0.000 0.478 69 N N -0.519 117.948 118.700 -0.390 0.000 2.192 69 N HA -0.233 4.507 4.740 0.002 0.000 0.188 69 N C 1.444 176.689 175.510 -0.440 0.000 1.013 69 N CA 1.834 54.663 53.050 -0.368 0.000 0.863 69 N CB -0.666 37.751 38.487 -0.118 0.000 0.990 69 N HN 0.561 nan 8.380 nan 0.000 0.430 70 E N -0.180 119.733 120.200 -0.478 0.000 2.076 70 E HA -0.101 4.250 4.350 0.002 0.000 0.190 70 E C 1.425 177.962 176.600 -0.106 0.000 0.979 70 E CA 1.101 57.203 56.400 -0.497 0.000 0.807 70 E CB -0.208 28.968 29.700 -0.873 0.000 0.761 70 E HN 0.707 nan 8.360 nan 0.000 0.454 71 F N 0.687 120.584 119.950 -0.087 0.000 2.615 71 F HA 0.177 4.705 4.527 0.001 0.000 0.297 71 F C 1.496 177.276 175.800 -0.032 0.000 1.124 71 F CA 0.534 58.564 58.000 0.049 0.000 1.451 71 F CB -0.361 38.685 39.000 0.076 0.000 1.103 71 F HN -0.158 nan 8.300 nan 0.000 0.569 72 D N 0.410 120.571 120.400 -0.399 0.000 2.194 72 D HA -0.168 4.473 4.640 0.002 0.000 0.204 72 D C 2.010 178.207 176.300 -0.172 0.000 0.964 72 D CA 1.049 54.812 54.000 -0.396 0.000 0.846 72 D CB -0.274 39.943 40.800 -0.971 0.000 0.962 72 D HN 0.165 nan 8.370 nan 0.000 0.490 73 N N -0.014 118.620 118.700 -0.110 0.000 2.043 73 N HA -0.123 4.618 4.740 0.002 0.000 0.193 73 N C 2.007 177.575 175.510 0.097 0.000 1.037 73 N CA 0.878 53.942 53.050 0.023 0.000 0.851 73 N CB -0.182 38.385 38.487 0.132 0.000 1.027 73 N HN 0.292 nan 8.380 nan 0.000 0.422 74 L N 0.857 122.206 121.223 0.209 0.000 2.083 74 L HA -0.124 4.217 4.340 0.002 0.000 0.209 74 L C 2.719 179.707 176.870 0.197 0.000 1.083 74 L CA 0.864 55.886 54.840 0.303 0.000 0.752 74 L CB -0.384 41.911 42.059 0.394 0.000 0.899 74 L HN 0.193 nan 8.230 nan 0.000 0.433 75 R N 0.515 120.943 120.500 -0.119 0.000 2.083 75 R HA -0.179 4.162 4.340 0.002 0.000 0.237 75 R C 2.495 178.637 176.300 -0.264 0.000 1.137 75 R CA 1.572 57.298 56.100 -0.623 0.000 0.951 75 R CB -0.078 29.791 30.300 -0.719 0.000 0.851 75 R HN 0.277 nan 8.270 nan 0.000 0.434 76 R N -0.774 119.646 120.500 -0.132 0.000 2.081 76 R HA -0.076 4.264 4.340 0.002 0.000 0.235 76 R C 2.394 178.677 176.300 -0.027 0.000 1.131 76 R CA 1.356 57.413 56.100 -0.072 0.000 0.960 76 R CB -0.545 29.727 30.300 -0.046 0.000 0.856 76 R HN 0.400 nan 8.270 nan 0.000 0.436 77 G N 0.030 108.834 108.800 0.006 0.000 2.442 77 G HA2 -0.230 3.731 3.960 0.002 0.000 0.219 77 G HA3 -0.230 3.731 3.960 0.002 0.000 0.219 77 G C 1.454 176.348 174.900 -0.010 0.000 1.141 77 G CA 0.894 46.003 45.100 0.016 0.000 0.763 77 G HN 0.468 nan 8.290 nan 0.000 0.554 78 G N 0.927 109.712 108.800 -0.026 0.000 2.402 78 G HA2 -0.107 3.854 3.960 0.002 0.000 0.216 78 G HA3 -0.107 3.854 3.960 0.002 0.000 0.216 78 G C 1.762 176.677 174.900 0.026 0.000 1.162 78 G CA 0.682 45.732 45.100 -0.085 0.000 0.777 78 G HN 0.433 nan 8.290 nan 0.000 0.539 79 I N 0.297 120.869 120.570 0.003 0.000 2.286 79 I HA -0.189 3.981 4.170 0.002 0.000 0.248 79 I C 2.821 178.970 176.117 0.054 0.000 1.115 79 I CA 1.320 62.640 61.300 0.033 0.000 1.392 79 I CB -0.144 37.847 38.000 -0.015 0.000 1.065 79 I HN 0.190 nan 8.210 nan 0.000 0.418 80 Q N 1.162 120.984 119.800 0.037 0.000 2.030 80 Q HA -0.267 4.074 4.340 0.002 0.000 0.204 80 Q C 2.110 178.133 176.000 0.040 0.000 0.986 80 Q CA 2.102 57.924 55.803 0.032 0.000 0.843 80 Q CB -0.675 28.080 28.738 0.029 0.000 0.904 80 Q HN 0.467 nan 8.270 nan 0.000 0.420 81 F N 0.319 120.220 119.950 -0.082 0.000 2.069 81 F HA -0.204 4.324 4.527 0.002 0.000 0.298 81 F C 1.969 177.704 175.800 -0.109 0.000 1.113 81 F CA 2.009 59.948 58.000 -0.102 0.000 1.214 81 F CB -0.776 38.124 39.000 -0.166 0.000 0.978 81 F HN 0.173 nan 8.300 nan 0.000 0.474 82 A N 0.077 122.920 122.820 0.038 0.000 1.865 82 A HA -0.230 4.091 4.320 0.002 0.000 0.217 82 A C 2.031 179.456 177.584 -0.265 0.000 1.191 82 A CA 2.094 54.016 52.037 -0.193 0.000 0.623 82 A CB -1.179 17.784 19.000 -0.062 0.000 0.826 82 A HN 0.483 nan 8.150 nan 0.000 0.444 83 D N -0.764 119.644 120.400 0.013 0.000 2.144 83 D HA -0.092 4.549 4.640 0.002 0.000 0.199 83 D C 2.033 178.352 176.300 0.032 0.000 0.984 83 D CA 1.807 55.886 54.000 0.131 0.000 0.834 83 D CB -0.583 40.286 40.800 0.115 0.000 0.955 83 D HN 0.414 nan 8.370 nan 0.000 0.465 84 T N 0.976 115.486 114.554 -0.073 0.000 2.737 84 T HA -0.102 4.249 4.350 0.002 0.000 0.265 84 T C 1.960 176.601 174.700 -0.098 0.000 1.038 84 T CA 0.735 62.789 62.100 -0.076 0.000 1.144 84 T CB 0.150 68.935 68.868 -0.138 0.000 0.866 84 T HN 0.006 nan 8.240 nan 0.000 0.434 85 R N 0.755 121.088 120.500 -0.278 0.000 2.081 85 R HA 0.013 4.354 4.340 0.002 0.000 0.235 85 R C 2.794 179.084 176.300 -0.016 0.000 1.131 85 R CA 1.497 57.482 56.100 -0.192 0.000 0.960 85 R CB -1.339 28.698 30.300 -0.439 0.000 0.856 85 R HN 0.503 nan 8.270 nan 0.000 0.436 86 G N -0.463 108.292 108.800 -0.076 0.000 2.422 86 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 86 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 86 G C 1.447 176.431 174.900 0.140 0.000 1.146 86 G CA 0.670 45.815 45.100 0.075 0.000 0.769 86 G HN 0.365 nan 8.290 nan 0.000 0.547 87 Y N 1.855 122.163 120.300 0.012 0.000 2.220 87 Y HA 0.146 4.697 4.550 0.001 0.000 0.291 87 Y C 2.878 178.728 175.900 -0.084 0.000 1.129 87 Y CA 1.079 59.169 58.100 -0.017 0.000 1.161 87 Y CB -0.332 38.113 38.460 -0.025 0.000 0.997 87 Y HN 0.234 nan 8.280 nan 0.000 0.522 88 A N -1.107 121.593 122.820 -0.199 0.000 1.930 88 A HA -0.079 4.242 4.320 0.002 0.000 0.217 88 A C 1.123 178.272 177.584 -0.725 0.000 1.175 88 A CA 1.746 53.493 52.037 -0.483 0.000 0.627 88 A CB -0.710 17.995 19.000 -0.490 0.000 0.815 88 A HN 0.574 nan 8.150 nan 0.000 0.443 89 Y N -1.928 118.290 120.300 -0.137 0.000 2.844 89 Y HA 0.502 5.052 4.550 0.002 0.000 0.130 89 Y C 0.322 176.170 175.900 -0.088 0.000 0.874 89 Y CA -0.120 57.917 58.100 -0.105 0.000 1.804 89 Y CB 0.071 38.480 38.460 -0.085 0.000 1.191 89 Y HN 0.237 nan 8.280 nan 0.000 0.336 90 D N -1.726 118.769 120.400 0.158 0.000 2.583 90 D HA 0.354 4.994 4.640 0.002 0.000 0.248 90 D C 0.342 176.722 176.300 0.132 0.000 1.209 90 D CA -0.525 53.532 54.000 0.096 0.000 0.848 90 D CB 1.511 42.352 40.800 0.068 0.000 1.431 90 D HN 0.115 nan 8.370 nan 0.000 0.436 91 R N 0.449 121.054 120.500 0.175 0.000 2.083 91 R HA -0.044 4.297 4.340 0.002 0.000 0.237 91 R C 1.621 178.101 176.300 0.300 0.000 1.137 91 R CA 1.067 57.357 56.100 0.317 0.000 0.951 91 R CB -0.123 30.344 30.300 0.278 0.000 0.851 91 R HN 0.333 nan 8.270 nan 0.000 0.434 92 R N 0.629 121.235 120.500 0.176 0.000 2.357 92 R HA -0.067 4.274 4.340 0.002 0.000 0.202 92 R C 0.786 177.141 176.300 0.091 0.000 1.047 92 R CA 0.614 56.786 56.100 0.119 0.000 1.034 92 R CB 0.037 30.316 30.300 -0.035 0.000 0.875 92 R HN 0.309 nan 8.270 nan 0.000 0.473 93 D N -0.176 120.264 120.400 0.067 0.000 2.354 93 D HA 0.006 4.647 4.640 0.002 0.000 0.209 93 D C 0.038 176.323 176.300 -0.026 0.000 1.015 93 D CA 0.415 54.414 54.000 -0.001 0.000 0.867 93 D CB 0.580 41.353 40.800 -0.045 0.000 0.933 93 D HN -0.059 nan 8.370 nan 0.000 0.520 94 V N 1.750 121.653 119.914 -0.018 0.000 2.530 94 V HA 0.258 4.379 4.120 0.002 0.000 0.282 94 V C 0.718 176.834 176.094 0.037 0.000 1.048 94 V CA -0.000 62.239 62.300 -0.102 0.000 0.997 94 V CB 1.333 32.866 31.823 -0.482 0.000 0.987 94 V HN 0.148 nan 8.190 nan 0.000 0.477 95 T N 0.965 115.541 114.554 0.036 0.000 2.896 95 T HA 0.544 4.895 4.350 0.002 0.000 0.297 95 T C 1.091 175.825 174.700 0.057 0.000 1.108 95 T CA 0.003 62.149 62.100 0.076 0.000 1.004 95 T CB 1.785 70.690 68.868 0.061 0.000 1.159 95 T HN 0.667 nan 8.240 nan 0.000 0.499 96 G N 0.496 109.353 108.800 0.094 0.000 2.442 96 G HA2 -0.196 3.765 3.960 0.002 0.000 0.219 96 G HA3 -0.196 3.765 3.960 0.002 0.000 0.219 96 G C 1.399 176.211 174.900 -0.147 0.000 1.141 96 G CA 0.840 45.993 45.100 0.089 0.000 0.763 96 G HN 0.873 nan 8.290 nan 0.000 0.554 97 R N 0.138 120.528 120.500 -0.185 0.000 2.081 97 R HA -0.093 4.248 4.340 0.002 0.000 0.235 97 R C 2.684 178.806 176.300 -0.297 0.000 1.131 97 R CA 1.718 57.566 56.100 -0.419 0.000 0.960 97 R CB -0.299 29.911 30.300 -0.150 0.000 0.856 97 R HN 0.472 nan 8.270 nan 0.000 0.436 98 Q N 0.241 119.954 119.800 -0.145 0.000 2.050 98 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 98 Q C 2.327 178.182 176.000 -0.243 0.000 0.980 98 Q CA 1.678 57.412 55.803 -0.115 0.000 0.840 98 Q CB -0.141 28.624 28.738 0.045 0.000 0.898 98 Q HN 0.357 nan 8.270 nan 0.000 0.424 99 L N 0.243 121.353 121.223 -0.189 0.000 2.046 99 L HA -0.220 4.121 4.340 0.002 0.000 0.208 99 L C 2.526 179.264 176.870 -0.221 0.000 1.077 99 L CA 1.116 55.793 54.840 -0.272 0.000 0.747 99 L CB -0.581 41.459 42.059 -0.031 0.000 0.896 99 L HN 0.230 nan 8.230 nan 0.000 0.432 100 A N -0.137 122.583 122.820 -0.166 0.000 1.877 100 A HA -0.259 4.062 4.320 0.002 0.000 0.216 100 A C 2.167 179.667 177.584 -0.140 0.000 1.186 100 A CA 2.024 53.992 52.037 -0.115 0.000 0.620 100 A CB -0.725 17.997 19.000 -0.465 0.000 0.822 100 A HN 0.465 nan 8.150 nan 0.000 0.443 101 N N 0.356 118.912 118.700 -0.240 0.000 2.069 101 N HA -0.143 4.598 4.740 0.002 0.000 0.191 101 N C 1.716 177.091 175.510 -0.225 0.000 1.031 101 N CA 1.881 54.811 53.050 -0.200 0.000 0.852 101 N CB -0.390 37.980 38.487 -0.194 0.000 1.018 101 N HN 0.216 nan 8.380 nan 0.000 0.423 102 V N 0.489 120.170 119.914 -0.388 0.000 2.343 102 V HA -0.221 3.900 4.120 0.002 0.000 0.247 102 V C 1.923 177.809 176.094 -0.346 0.000 1.051 102 V CA 1.419 63.405 62.300 -0.523 0.000 1.036 102 V CB -0.825 30.349 31.823 -1.083 0.000 0.654 102 V HN 0.250 nan 8.190 nan 0.000 0.451 103 Y N 0.711 120.889 120.300 -0.204 0.000 2.181 103 Y HA -0.142 4.409 4.550 0.001 0.000 0.288 103 Y C 2.527 178.370 175.900 -0.094 0.000 1.146 103 Y CA 0.987 59.023 58.100 -0.106 0.000 1.164 103 Y CB -1.141 37.294 38.460 -0.041 0.000 0.982 103 Y HN 0.183 nan 8.280 nan 0.000 0.515 104 A N -0.227 122.623 122.820 0.050 0.000 1.865 104 A HA -0.308 4.013 4.320 0.002 0.000 0.217 104 A C 2.248 179.814 177.584 -0.030 0.000 1.191 104 A CA 2.061 54.092 52.037 -0.009 0.000 0.623 104 A CB -0.917 18.057 19.000 -0.043 0.000 0.826 104 A HN 0.530 nan 8.150 nan 0.000 0.444 105 Q N -1.015 118.749 119.800 -0.059 0.000 2.124 105 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 105 Q C 2.035 178.010 176.000 -0.043 0.000 0.977 105 Q CA 1.963 57.732 55.803 -0.057 0.000 0.850 105 Q CB -0.219 28.470 28.738 -0.083 0.000 0.901 105 Q HN 0.658 nan 8.270 nan 0.000 0.429 106 T N 1.287 115.813 114.554 -0.047 0.000 2.701 106 T HA -0.101 4.249 4.350 0.002 0.000 0.263 106 T C 1.844 176.526 174.700 -0.030 0.000 1.040 106 T CA 1.066 63.143 62.100 -0.039 0.000 1.147 106 T CB -0.203 68.650 68.868 -0.025 0.000 0.865 106 T HN 0.227 nan 8.240 nan 0.000 0.426 107 L N 0.742 121.968 121.223 0.007 0.000 2.083 107 L HA 0.004 4.345 4.340 0.002 0.000 0.209 107 L C 2.985 179.888 176.870 0.055 0.000 1.083 107 L CA 1.201 56.051 54.840 0.016 0.000 0.752 107 L CB -0.919 41.166 42.059 0.043 0.000 0.899 107 L HN 0.375 nan 8.230 nan 0.000 0.433 108 G N -0.806 108.010 108.800 0.027 0.000 2.440 108 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 108 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 108 G C 1.568 176.529 174.900 0.103 0.000 1.154 108 G CA 1.401 46.533 45.100 0.055 0.000 0.767 108 G HN 0.291 nan 8.290 nan 0.000 0.552 109 T N 1.251 115.831 114.554 0.044 0.000 2.777 109 T HA -0.013 4.338 4.350 0.002 0.000 0.266 109 T C 2.401 177.121 174.700 0.034 0.000 1.040 109 T CA 0.941 63.059 62.100 0.031 0.000 1.141 109 T CB -0.142 68.722 68.868 -0.005 0.000 0.868 109 T HN 0.251 nan 8.240 nan 0.000 0.444 110 I N 0.404 120.977 120.570 0.005 0.000 2.127 110 I HA -0.168 4.003 4.170 0.002 0.000 0.241 110 I C 2.154 178.322 176.117 0.084 0.000 1.075 110 I CA 1.472 62.758 61.300 -0.024 0.000 1.334 110 I CB -0.453 37.428 38.000 -0.198 0.000 1.040 110 I HN 0.136 nan 8.210 nan 0.000 0.405 111 F N 1.537 121.499 119.950 0.022 0.000 2.192 111 F HA -0.278 4.250 4.527 0.001 0.000 0.301 111 F C 2.417 178.251 175.800 0.056 0.000 1.079 111 F CA 2.042 60.088 58.000 0.078 0.000 1.303 111 F CB -0.394 38.670 39.000 0.107 0.000 1.024 111 F HN -0.016 nan 8.300 nan 0.000 0.494 112 T N -0.603 114.002 114.554 0.085 0.000 2.837 112 T HA -0.060 4.291 4.350 0.002 0.000 0.248 112 T C 1.499 176.174 174.700 -0.041 0.000 1.033 112 T CA 1.436 63.538 62.100 0.003 0.000 1.150 112 T CB -0.114 68.799 68.868 0.074 0.000 0.865 112 T HN 0.288 nan 8.240 nan 0.000 0.425 113 E N 0.478 120.670 120.200 -0.013 0.000 2.481 113 E HA 0.167 4.518 4.350 0.002 0.000 0.198 113 E C 0.527 177.117 176.600 -0.017 0.000 1.027 113 E CA -0.042 56.347 56.400 -0.017 0.000 0.900 113 E CB 0.465 30.162 29.700 -0.005 0.000 0.993 113 E HN 0.467 nan 8.360 nan 0.000 0.482 114 Q N 0.048 119.839 119.800 -0.015 0.000 2.221 114 Q HA 0.367 4.708 4.340 0.002 0.000 0.242 114 Q C 0.949 176.947 176.000 -0.003 0.000 0.940 114 Q CA -0.146 55.660 55.803 0.006 0.000 0.896 114 Q CB 1.562 30.322 28.738 0.038 0.000 1.226 114 Q HN 0.090 nan 8.270 nan 0.000 0.463 115 A N 2.640 125.467 122.820 0.012 0.000 1.869 115 A HA -0.190 4.131 4.320 0.002 0.000 0.218 115 A C 0.829 178.411 177.584 -0.003 0.000 1.203 115 A CA 1.720 53.759 52.037 0.002 0.000 0.638 115 A CB -0.014 18.994 19.000 0.014 0.000 0.831 115 A HN 0.590 nan 8.150 nan 0.000 0.450 116 K N -0.398 120.021 120.400 0.031 0.000 2.316 116 K HA 0.503 4.824 4.320 0.002 0.000 0.251 116 K C -3.126 173.535 176.600 0.101 0.000 0.934 116 K CA -2.431 53.877 56.287 0.035 0.000 0.802 116 K CB 1.721 34.242 32.500 0.035 0.000 1.171 116 K HN -0.017 nan 8.250 nan 0.000 0.426 117 P HA 0.035 nan 4.420 nan 0.000 0.272 117 P C -1.237 176.262 177.300 0.332 0.000 1.240 117 P CA -0.188 63.045 63.100 0.221 0.000 0.791 117 P CB 0.245 32.080 31.700 0.225 0.000 0.978 118 Y N 0.862 121.264 120.300 0.170 0.000 2.393 118 Y HA 0.092 4.643 4.550 0.001 0.000 0.338 118 Y C 0.998 176.981 175.900 0.139 0.000 1.029 118 Y CA -0.160 58.023 58.100 0.138 0.000 1.239 118 Y CB -0.007 38.545 38.460 0.154 0.000 1.170 118 Y HN 0.368 nan 8.280 nan 0.000 0.515 119 E N 3.831 124.101 120.200 0.118 0.000 2.222 119 E HA 0.286 4.636 4.350 0.002 0.000 0.312 119 E C -0.621 176.062 176.600 0.139 0.000 1.263 119 E CA -0.264 56.183 56.400 0.079 0.000 1.356 119 E CB -0.111 29.599 29.700 0.016 0.000 1.180 119 E HN 0.391 nan 8.360 nan 0.000 0.494 120 V N -1.682 118.364 119.914 0.220 0.000 3.159 120 V HA 0.601 4.722 4.120 0.002 0.000 0.308 120 V C -0.940 175.258 176.094 0.173 0.000 1.190 120 V CA -1.083 61.346 62.300 0.215 0.000 1.037 120 V CB 2.488 34.483 31.823 0.287 0.000 1.060 120 V HN 0.270 nan 8.190 nan 0.000 0.437 121 E N 1.054 121.290 120.200 0.061 0.000 2.291 121 E HA 0.709 5.060 4.350 0.002 0.000 0.276 121 E C -1.853 174.656 176.600 -0.152 0.000 0.896 121 E CA -0.681 55.714 56.400 -0.009 0.000 0.774 121 E CB 2.142 31.848 29.700 0.009 0.000 1.227 121 E HN 0.835 nan 8.360 nan 0.000 0.413 122 L N 2.299 123.403 121.223 -0.200 0.000 2.319 122 L HA 0.736 5.077 4.340 0.002 0.000 0.267 122 L C -0.709 175.988 176.870 -0.288 0.000 1.011 122 L CA -1.237 53.370 54.840 -0.388 0.000 0.818 122 L CB 2.037 43.795 42.059 -0.500 0.000 1.316 122 L HN 0.584 nan 8.230 nan 0.000 0.432 123 C N 1.896 120.979 119.300 -0.362 0.000 2.481 123 C HA 0.773 5.234 4.460 0.002 0.000 0.324 123 C C -0.659 174.304 174.990 -0.045 0.000 1.170 123 C CA -0.338 58.608 59.018 -0.119 0.000 1.361 123 C CB 1.063 28.798 27.740 -0.008 0.000 1.977 123 C HN 0.548 nan 8.230 nan 0.000 0.459 124 V N 5.537 125.535 119.914 0.141 0.000 2.459 124 V HA 0.859 4.980 4.120 0.002 0.000 0.295 124 V C 0.457 176.767 176.094 0.361 0.000 1.029 124 V CA -0.013 62.449 62.300 0.269 0.000 0.874 124 V CB 1.456 33.453 31.823 0.291 0.000 0.985 124 V HN 1.183 nan 8.190 nan 0.000 0.438 125 A N 4.009 127.066 122.820 0.395 0.000 2.386 125 A HA 0.873 5.194 4.320 0.002 0.000 0.311 125 A C -0.740 177.022 177.584 0.295 0.000 1.068 125 A CA -0.625 51.609 52.037 0.328 0.000 0.743 125 A CB 1.679 20.864 19.000 0.309 0.000 1.258 125 A HN 0.850 nan 8.150 nan 0.000 0.429 126 E N 1.151 121.480 120.200 0.214 0.000 2.248 126 E HA 0.611 4.962 4.350 0.002 0.000 0.267 126 E C -0.759 175.898 176.600 0.094 0.000 0.877 126 E CA -0.727 55.775 56.400 0.171 0.000 0.759 126 E CB 1.910 31.722 29.700 0.187 0.000 1.182 126 E HN 0.823 nan 8.360 nan 0.000 0.418 127 V N 0.628 120.580 119.914 0.063 0.000 3.284 127 V HA 0.923 5.044 4.120 0.002 0.000 0.309 127 V C 0.101 176.183 176.094 -0.019 0.000 1.190 127 V CA -0.579 61.730 62.300 0.015 0.000 1.038 127 V CB 1.092 32.922 31.823 0.013 0.000 1.198 127 V HN 0.801 nan 8.190 nan 0.000 0.465 128 A N -0.156 122.655 122.820 -0.015 0.000 2.322 128 A HA 0.487 4.808 4.320 0.002 0.000 0.269 128 A C 0.209 177.795 177.584 0.003 0.000 1.094 128 A CA -0.437 51.605 52.037 0.008 0.000 0.807 128 A CB -0.305 18.704 19.000 0.016 0.000 1.047 128 A HN 0.963 nan 8.150 nan 0.000 0.487 129 H N -0.021 119.091 119.070 0.071 0.000 2.690 129 H HA 0.052 4.609 4.556 0.001 0.000 0.365 129 H C -0.414 174.977 175.328 0.106 0.000 1.142 129 H CA 0.677 56.786 56.048 0.101 0.000 1.417 129 H CB 0.420 30.236 29.762 0.091 0.000 1.446 129 H HN 0.678 nan 8.280 nan 0.000 0.599 130 Y N 0.782 121.173 120.300 0.152 0.000 2.895 130 Y HA -0.046 4.506 4.550 0.003 0.000 0.334 130 Y C 1.486 177.432 175.900 0.077 0.000 1.261 130 Y CA 1.407 59.559 58.100 0.088 0.000 1.560 130 Y CB -0.023 38.482 38.460 0.076 0.000 1.253 130 Y HN 0.962 nan 8.280 nan 0.000 0.582 131 G N 3.613 111.983 108.800 -0.716 0.000 2.189 131 G HA2 -0.367 3.594 3.960 0.002 0.000 0.267 131 G HA3 -0.367 3.594 3.960 0.002 0.000 0.267 131 G C 0.266 175.051 174.900 -0.193 0.000 0.975 131 G CA 0.552 45.340 45.100 -0.519 0.000 0.644 131 G HN 0.837 nan 8.290 nan 0.000 0.537 132 E N -0.206 119.941 120.200 -0.088 0.000 2.254 132 E HA 0.652 5.003 4.350 0.002 0.000 0.261 132 E C -0.292 176.293 176.600 -0.026 0.000 1.051 132 E CA -0.038 56.350 56.400 -0.019 0.000 0.902 132 E CB 1.210 30.948 29.700 0.064 0.000 1.168 132 E HN 0.146 nan 8.360 nan 0.000 0.423 133 T N 1.926 116.474 114.554 -0.010 0.000 2.930 133 T HA 0.391 4.742 4.350 0.002 0.000 0.313 133 T C -1.454 173.245 174.700 -0.002 0.000 1.019 133 T CA -0.635 61.454 62.100 -0.017 0.000 1.004 133 T CB 0.184 69.037 68.868 -0.025 0.000 0.987 133 T HN 0.491 nan 8.240 nan 0.000 0.456 134 K N 3.714 124.113 120.400 -0.002 0.000 2.557 134 K HA 0.448 4.769 4.320 0.002 0.000 0.261 134 K C -0.959 175.634 176.600 -0.012 0.000 0.932 134 K CA -0.962 55.327 56.287 0.003 0.000 0.829 134 K CB 1.830 34.347 32.500 0.028 0.000 1.358 134 K HN 0.515 nan 8.250 nan 0.000 0.430 135 R N 3.241 123.730 120.500 -0.020 0.000 2.491 135 R HA 0.218 4.559 4.340 0.002 0.000 0.283 135 R C -2.160 174.115 176.300 -0.043 0.000 1.072 135 R CA -1.246 54.831 56.100 -0.038 0.000 1.048 135 R CB 0.465 30.735 30.300 -0.049 0.000 0.983 135 R HN 0.425 nan 8.270 nan 0.000 0.450 136 P HA -0.021 nan 4.420 nan 0.000 0.268 136 P C -1.190 176.059 177.300 -0.084 0.000 1.208 136 P CA 0.357 63.424 63.100 -0.055 0.000 0.777 136 P CB 0.596 32.256 31.700 -0.068 0.000 0.875 137 E N 0.965 121.125 120.200 -0.065 0.000 2.266 137 E HA 0.574 4.924 4.350 0.002 0.000 0.268 137 E C -1.017 175.472 176.600 -0.185 0.000 0.879 137 E CA -0.645 55.660 56.400 -0.158 0.000 0.762 137 E CB 1.446 31.116 29.700 -0.049 0.000 1.199 137 E HN 0.244 nan 8.360 nan 0.000 0.422 138 L N 2.612 123.595 121.223 -0.400 0.000 2.408 138 L HA 0.538 4.879 4.340 0.002 0.000 0.268 138 L C -1.379 175.196 176.870 -0.491 0.000 0.986 138 L CA -0.758 53.915 54.840 -0.279 0.000 0.820 138 L CB 1.110 43.046 42.059 -0.205 0.000 1.303 138 L HN 0.513 nan 8.230 nan 0.000 0.411 139 Y N 1.206 121.502 120.300 -0.007 0.000 2.477 139 Y HA 0.644 5.195 4.550 0.001 0.000 0.347 139 Y C -0.318 175.561 175.900 -0.036 0.000 0.981 139 Y CA -0.739 57.349 58.100 -0.020 0.000 1.033 139 Y CB 2.346 40.812 38.460 0.009 0.000 1.245 139 Y HN 0.431 nan 8.280 nan 0.000 0.455 140 R N 2.883 123.438 120.500 0.091 0.000 2.439 140 R HA 0.733 5.074 4.340 0.002 0.000 0.310 140 R C -2.047 174.252 176.300 -0.001 0.000 0.955 140 R CA -0.632 55.473 56.100 0.009 0.000 0.853 140 R CB 0.746 31.024 30.300 -0.037 0.000 1.171 140 R HN 0.673 nan 8.270 nan 0.000 0.449 141 I N 3.092 123.641 120.570 -0.035 0.000 2.433 141 I HA 0.326 4.497 4.170 0.002 0.000 0.292 141 I C 0.422 176.488 176.117 -0.085 0.000 1.001 141 I CA -0.404 60.865 61.300 -0.050 0.000 1.119 141 I CB 2.104 40.092 38.000 -0.020 0.000 1.289 141 I HN 0.655 nan 8.210 nan 0.000 0.438 142 T N 1.201 115.672 114.554 -0.138 0.000 2.948 142 T HA 0.339 4.690 4.350 0.002 0.000 0.285 142 T C 1.150 175.716 174.700 -0.223 0.000 1.019 142 T CA -0.448 61.534 62.100 -0.196 0.000 1.013 142 T CB 0.677 69.327 68.868 -0.363 0.000 1.117 142 T HN 0.607 nan 8.240 nan 0.000 0.533 143 Y N 0.589 120.862 120.300 -0.045 0.000 2.348 143 Y HA -0.116 4.435 4.550 0.001 0.000 0.285 143 Y C 1.535 177.348 175.900 -0.146 0.000 1.173 143 Y CA 1.533 59.631 58.100 -0.004 0.000 1.263 143 Y CB -0.960 37.542 38.460 0.070 0.000 0.974 143 Y HN 0.701 nan 8.280 nan 0.000 0.547 144 D N -0.883 119.048 120.400 -0.782 0.000 2.369 144 D HA 0.183 4.824 4.640 0.002 0.000 0.211 144 D C 1.680 177.729 176.300 -0.418 0.000 1.077 144 D CA 0.519 53.972 54.000 -0.913 0.000 0.842 144 D CB 0.113 40.114 40.800 -1.332 0.000 0.947 144 D HN 0.525 nan 8.370 nan 0.000 0.509 145 G N 0.153 108.791 108.800 -0.270 0.000 2.159 145 G HA2 -0.236 3.725 3.960 0.002 0.000 0.227 145 G HA3 -0.236 3.725 3.960 0.002 0.000 0.227 145 G C 0.166 174.977 174.900 -0.148 0.000 0.986 145 G CA 0.112 45.125 45.100 -0.144 0.000 0.651 145 G HN 0.369 nan 8.290 nan 0.000 0.523 146 S N -0.065 115.506 115.700 -0.215 0.000 2.580 146 S HA 0.673 5.144 4.470 0.002 0.000 0.274 146 S C 0.227 174.761 174.600 -0.110 0.000 1.329 146 S CA 0.187 58.288 58.200 -0.166 0.000 1.036 146 S CB 1.851 64.924 63.200 -0.212 0.000 0.919 146 S HN 0.764 nan 8.310 nan 0.000 0.515 147 I N 1.146 121.677 120.570 -0.066 0.000 2.828 147 I HA 0.794 4.965 4.170 0.002 0.000 0.302 147 I C -1.230 174.888 176.117 0.002 0.000 1.101 147 I CA -0.702 60.589 61.300 -0.017 0.000 1.031 147 I CB 1.766 39.768 38.000 0.003 0.000 1.231 147 I HN 0.725 nan 8.210 nan 0.000 0.427 148 A N 4.485 127.327 122.820 0.037 0.000 2.582 148 A HA 0.523 4.844 4.320 0.002 0.000 0.297 148 A C -2.144 175.436 177.584 -0.005 0.000 1.059 148 A CA -0.702 51.339 52.037 0.007 0.000 0.705 148 A CB 1.233 20.206 19.000 -0.045 0.000 1.279 148 A HN 0.676 nan 8.150 nan 0.000 0.404 149 D N 1.974 122.326 120.400 -0.078 0.000 2.303 149 D HA 0.501 5.142 4.640 0.002 0.000 0.236 149 D C -0.645 175.491 176.300 -0.274 0.000 1.068 149 D CA -0.362 53.461 54.000 -0.294 0.000 0.830 149 D CB 1.268 41.772 40.800 -0.494 0.000 1.109 149 D HN 0.257 nan 8.370 nan 0.000 0.496 150 E N 2.716 122.733 120.200 -0.306 0.000 2.227 150 E HA 0.236 4.587 4.350 0.002 0.000 0.282 150 E C -1.627 174.764 176.600 -0.348 0.000 1.015 150 E CA -2.252 53.958 56.400 -0.316 0.000 0.823 150 E CB 1.414 30.905 29.700 -0.349 0.000 1.081 150 E HN 0.272 nan 8.360 nan 0.000 0.396 151 P HA 0.002 nan 4.420 nan 0.000 0.220 151 P C 0.441 177.354 177.300 -0.644 0.000 1.152 151 P CA 1.234 64.071 63.100 -0.438 0.000 0.812 151 P CB 0.379 31.851 31.700 -0.380 0.000 0.792 152 H N -2.306 116.552 119.070 -0.355 0.000 2.408 152 H HA 0.332 4.889 4.556 0.002 0.000 0.271 152 H C 0.376 175.404 175.328 -0.500 0.000 0.957 152 H CA 0.206 55.968 56.048 -0.477 0.000 1.170 152 H CB 0.233 29.580 29.762 -0.691 0.000 1.458 152 H HN 0.089 nan 8.280 nan 0.000 0.491 153 F N -1.480 118.274 119.950 -0.325 0.000 2.693 153 F HA 0.665 5.192 4.527 0.001 0.000 0.309 153 F C -1.882 173.820 175.800 -0.163 0.000 1.129 153 F CA -1.582 56.260 58.000 -0.263 0.000 0.948 153 F CB 1.043 39.854 39.000 -0.315 0.000 1.315 153 F HN -0.272 nan 8.300 nan 0.000 0.447 154 V N 1.989 121.980 119.914 0.129 0.000 2.735 154 V HA 0.802 4.923 4.120 0.002 0.000 0.310 154 V C -1.033 175.151 176.094 0.151 0.000 1.061 154 V CA -0.885 61.458 62.300 0.072 0.000 0.913 154 V CB 1.940 33.758 31.823 -0.009 0.000 1.005 154 V HN 0.827 nan 8.190 nan 0.000 0.428 155 V N 5.090 125.080 119.914 0.125 0.000 2.638 155 V HA 0.663 4.784 4.120 0.002 0.000 0.306 155 V C -0.439 175.679 176.094 0.041 0.000 1.052 155 V CA -0.378 61.975 62.300 0.088 0.000 0.885 155 V CB 1.831 33.717 31.823 0.104 0.000 0.999 155 V HN 0.906 nan 8.190 nan 0.000 0.424 156 M N 2.693 122.304 119.600 0.018 0.000 2.484 156 M HA 0.823 5.304 4.480 0.002 0.000 0.289 156 M C 0.062 176.363 176.300 0.002 0.000 1.206 156 M CA -0.437 54.863 55.300 0.001 0.000 0.892 156 M CB 2.512 35.089 32.600 -0.038 0.000 1.712 156 M HN 0.961 nan 8.290 nan 0.000 0.462 157 G N 0.789 109.598 108.800 0.015 0.000 2.879 157 G HA2 0.370 4.331 3.960 0.002 0.000 0.686 157 G HA3 0.370 4.331 3.960 0.002 0.000 0.686 157 G C 0.067 174.984 174.900 0.028 0.000 1.115 157 G CA -0.104 45.010 45.100 0.024 0.000 0.770 157 G HN 1.687 nan 8.290 nan 0.000 0.601 158 G N 0.602 109.422 108.800 0.032 0.000 2.566 158 G HA2 0.244 4.205 3.960 0.002 0.000 0.280 158 G HA3 0.244 4.205 3.960 0.002 0.000 0.280 158 G C 0.808 175.724 174.900 0.026 0.000 1.225 158 G CA 1.305 46.422 45.100 0.028 0.000 0.966 158 G HN 2.813 nan 8.290 nan 0.000 0.560 159 T N -1.738 112.829 114.554 0.021 0.000 2.794 159 T HA 0.546 4.897 4.350 0.002 0.000 0.304 159 T C 1.543 176.255 174.700 0.019 0.000 0.973 159 T CA 0.828 62.940 62.100 0.020 0.000 0.972 159 T CB 0.940 69.817 68.868 0.015 0.000 0.952 159 T HN 1.537 nan 8.240 nan 0.000 0.509 160 T N 1.039 115.609 114.554 0.025 0.000 2.852 160 T HA -0.034 4.317 4.350 0.002 0.000 0.256 160 T C 1.533 176.249 174.700 0.028 0.000 1.038 160 T CA 0.469 62.586 62.100 0.028 0.000 1.141 160 T CB -0.420 68.471 68.868 0.038 0.000 0.869 160 T HN 0.628 nan 8.240 nan 0.000 0.439 161 E N 2.262 122.479 120.200 0.028 0.000 2.113 161 E HA -0.173 4.178 4.350 0.002 0.000 0.210 161 E C -0.340 176.270 176.600 0.015 0.000 1.040 161 E CA 2.004 58.419 56.400 0.026 0.000 0.847 161 E CB -1.517 28.196 29.700 0.022 0.000 0.755 161 E HN 0.457 nan 8.360 nan 0.000 0.459 162 P HA -0.181 nan 4.420 nan 0.000 0.215 162 P C 1.461 178.752 177.300 -0.015 0.000 1.157 162 P CA 1.363 64.462 63.100 -0.002 0.000 0.874 162 P CB -0.083 31.617 31.700 -0.001 0.000 0.790 163 I N -1.267 119.293 120.570 -0.016 0.000 2.315 163 I HA -0.206 3.965 4.170 0.002 0.000 0.248 163 I C 2.321 178.396 176.117 -0.071 0.000 1.117 163 I CA 1.281 62.557 61.300 -0.039 0.000 1.404 163 I CB -0.908 37.076 38.000 -0.026 0.000 1.071 163 I HN -0.089 nan 8.210 nan 0.000 0.419 164 A N 1.592 124.400 122.820 -0.020 0.000 1.845 164 A HA -0.203 4.118 4.320 0.002 0.000 0.215 164 A C 2.144 179.710 177.584 -0.029 0.000 1.195 164 A CA 1.877 53.924 52.037 0.016 0.000 0.616 164 A CB -0.753 18.314 19.000 0.112 0.000 0.832 164 A HN 0.403 nan 8.150 nan 0.000 0.443 165 N N 0.543 119.242 118.700 -0.002 0.000 2.069 165 N HA -0.169 4.572 4.740 0.002 0.000 0.191 165 N C 1.954 177.438 175.510 -0.044 0.000 1.031 165 N CA 1.662 54.710 53.050 -0.004 0.000 0.852 165 N CB -0.635 37.854 38.487 0.003 0.000 1.018 165 N HN 0.478 nan 8.380 nan 0.000 0.423 166 A N 1.223 124.006 122.820 -0.062 0.000 1.940 166 A HA -0.128 4.193 4.320 0.002 0.000 0.219 166 A C 2.228 179.741 177.584 -0.118 0.000 1.176 166 A CA 1.068 53.061 52.037 -0.073 0.000 0.631 166 A CB -0.622 18.339 19.000 -0.066 0.000 0.814 166 A HN 0.185 nan 8.150 nan 0.000 0.446 167 L N -0.138 120.955 121.223 -0.217 0.000 2.109 167 L HA -0.076 4.265 4.340 0.002 0.000 0.207 167 L C 2.299 178.968 176.870 -0.335 0.000 1.086 167 L CA 2.310 56.916 54.840 -0.389 0.000 0.760 167 L CB -0.651 40.931 42.059 -0.795 0.000 0.910 167 L HN 0.497 nan 8.230 nan 0.000 0.437 168 K N -0.501 119.771 120.400 -0.213 0.000 2.026 168 K HA -0.234 4.087 4.320 0.002 0.000 0.208 168 K C 1.873 178.496 176.600 0.038 0.000 1.048 168 K CA 1.880 58.181 56.287 0.024 0.000 0.929 168 K CB 0.065 32.627 32.500 0.104 0.000 0.713 168 K HN 0.284 nan 8.250 nan 0.000 0.439 169 E N 0.129 120.327 120.200 -0.003 0.000 2.072 169 E HA -0.117 4.234 4.350 0.002 0.000 0.191 169 E C 2.028 178.623 176.600 -0.009 0.000 0.985 169 E CA 1.303 57.701 56.400 -0.003 0.000 0.801 169 E CB -0.183 29.509 29.700 -0.013 0.000 0.750 169 E HN 0.187 nan 8.360 nan 0.000 0.452 170 S N -0.727 114.959 115.700 -0.024 0.000 2.368 170 S HA -0.147 4.324 4.470 0.002 0.000 0.224 170 S C 0.440 175.035 174.600 -0.008 0.000 1.029 170 S CA 0.195 58.378 58.200 -0.028 0.000 0.988 170 S CB -0.281 62.891 63.200 -0.046 0.000 0.838 170 S HN 0.346 nan 8.310 nan 0.000 0.462 171 Y N 2.124 122.363 120.300 -0.102 0.000 2.610 171 Y HA 0.405 4.956 4.550 0.001 0.000 0.332 171 Y C -0.125 175.756 175.900 -0.033 0.000 1.201 171 Y CA -0.000 58.065 58.100 -0.057 0.000 1.465 171 Y CB 0.175 38.618 38.460 -0.029 0.000 1.283 171 Y HN 0.250 nan 8.280 nan 0.000 0.563 172 A N 5.844 128.099 122.820 -0.942 0.000 2.515 172 A HA 0.444 4.765 4.320 0.002 0.000 0.298 172 A C -1.117 175.936 177.584 -0.886 0.000 1.059 172 A CA -1.037 50.576 52.037 -0.707 0.000 0.698 172 A CB 1.040 19.852 19.000 -0.314 0.000 1.289 172 A HN 0.780 nan 8.150 nan 0.000 0.404 173 E N 1.193 121.119 120.200 -0.457 0.000 2.373 173 E HA 0.234 4.585 4.350 0.002 0.000 0.267 173 E C -0.386 176.158 176.600 -0.093 0.000 1.032 173 E CA -0.052 56.256 56.400 -0.154 0.000 0.889 173 E CB 0.254 29.992 29.700 0.064 0.000 0.984 173 E HN 0.615 nan 8.360 nan 0.000 0.425 174 N N -0.538 118.152 118.700 -0.017 0.000 2.850 174 N HA -0.198 4.543 4.740 0.002 0.000 0.249 174 N C -0.624 174.896 175.510 0.016 0.000 1.060 174 N CA 0.924 53.977 53.050 0.005 0.000 0.825 174 N CB -1.625 36.858 38.487 -0.007 0.000 1.132 174 N HN 0.630 nan 8.380 nan 0.000 0.564 175 A N -0.313 122.505 122.820 -0.004 0.000 2.520 175 A HA 0.428 4.749 4.320 0.002 0.000 0.235 175 A C 1.057 178.695 177.584 0.089 0.000 1.065 175 A CA 0.648 52.684 52.037 -0.001 0.000 0.764 175 A CB 0.343 19.319 19.000 -0.041 0.000 1.002 175 A HN 0.285 nan 8.150 nan 0.000 0.502 176 S N -0.592 115.140 115.700 0.054 0.000 2.626 176 S HA 0.226 4.697 4.470 0.002 0.000 0.257 176 S C 1.426 176.048 174.600 0.036 0.000 1.288 176 S CA -0.073 58.181 58.200 0.090 0.000 0.980 176 S CB 0.321 63.544 63.200 0.038 0.000 0.975 176 S HN 0.928 nan 8.310 nan 0.000 0.577 177 L N 2.456 123.676 121.223 -0.004 0.000 2.046 177 L HA -0.036 4.305 4.340 0.002 0.000 0.208 177 L C 2.306 179.041 176.870 -0.224 0.000 1.077 177 L CA 2.329 56.979 54.840 -0.316 0.000 0.747 177 L CB -1.491 40.428 42.059 -0.233 0.000 0.896 177 L HN 0.836 nan 8.230 nan 0.000 0.432 178 T N -0.968 113.522 114.554 -0.108 0.000 2.746 178 T HA -0.154 4.197 4.350 0.002 0.000 0.267 178 T C 1.604 176.256 174.700 -0.079 0.000 1.039 178 T CA 1.403 63.453 62.100 -0.084 0.000 1.142 178 T CB -0.424 68.415 68.868 -0.048 0.000 0.866 178 T HN 0.403 nan 8.240 nan 0.000 0.444 179 D N 1.408 121.769 120.400 -0.065 0.000 2.097 179 D HA -0.043 4.598 4.640 0.002 0.000 0.195 179 D C 2.458 178.720 176.300 -0.064 0.000 0.989 179 D CA 1.349 55.316 54.000 -0.055 0.000 0.827 179 D CB -0.230 40.545 40.800 -0.043 0.000 0.966 179 D HN 0.418 nan 8.370 nan 0.000 0.456 180 A N 1.084 123.853 122.820 -0.085 0.000 1.898 180 A HA -0.142 4.179 4.320 0.002 0.000 0.216 180 A C 2.188 179.715 177.584 -0.095 0.000 1.181 180 A CA 0.941 52.931 52.037 -0.077 0.000 0.620 180 A CB -0.644 18.296 19.000 -0.099 0.000 0.819 180 A HN 0.250 nan 8.150 nan 0.000 0.442 181 L N -0.109 121.033 121.223 -0.135 0.000 2.017 181 L HA -0.134 4.207 4.340 0.002 0.000 0.208 181 L C 2.316 179.146 176.870 -0.066 0.000 1.073 181 L CA 2.159 56.936 54.840 -0.106 0.000 0.745 181 L CB -0.683 41.308 42.059 -0.113 0.000 0.894 181 L HN 0.336 nan 8.230 nan 0.000 0.432 182 R N -0.420 120.044 120.500 -0.060 0.000 2.081 182 R HA -0.096 4.245 4.340 0.002 0.000 0.235 182 R C 2.413 178.688 176.300 -0.042 0.000 1.131 182 R CA 1.982 58.055 56.100 -0.045 0.000 0.960 182 R CB -0.485 29.791 30.300 -0.041 0.000 0.856 182 R HN 0.421 nan 8.270 nan 0.000 0.436 183 I N 0.285 120.829 120.570 -0.043 0.000 2.226 183 I HA -0.293 3.878 4.170 0.002 0.000 0.245 183 I C 2.392 178.480 176.117 -0.048 0.000 1.100 183 I CA 1.262 62.537 61.300 -0.042 0.000 1.374 183 I CB -0.301 37.681 38.000 -0.030 0.000 1.057 183 I HN 0.267 nan 8.210 nan 0.000 0.413 184 A N 0.085 122.878 122.820 -0.044 0.000 1.877 184 A HA -0.162 4.158 4.320 0.002 0.000 0.216 184 A C 2.358 179.919 177.584 -0.038 0.000 1.186 184 A CA 1.668 53.678 52.037 -0.045 0.000 0.620 184 A CB -0.919 18.060 19.000 -0.035 0.000 0.822 184 A HN 0.260 nan 8.150 nan 0.000 0.443 185 V N -0.223 119.671 119.914 -0.032 0.000 2.358 185 V HA -0.218 3.903 4.120 0.002 0.000 0.246 185 V C 3.036 179.114 176.094 -0.027 0.000 1.047 185 V CA 1.858 64.143 62.300 -0.024 0.000 1.035 185 V CB -1.106 30.704 31.823 -0.021 0.000 0.658 185 V HN 0.621 nan 8.190 nan 0.000 0.452 186 A N 0.046 122.847 122.820 -0.032 0.000 1.902 186 A HA -0.094 4.227 4.320 0.002 0.000 0.217 186 A C 2.400 179.961 177.584 -0.038 0.000 1.181 186 A CA 1.931 53.949 52.037 -0.032 0.000 0.623 186 A CB -0.779 18.201 19.000 -0.034 0.000 0.818 186 A HN 0.567 nan 8.150 nan 0.000 0.443 187 A N -0.951 121.838 122.820 -0.051 0.000 2.019 187 A HA 0.015 4.336 4.320 0.002 0.000 0.219 187 A C 1.983 179.538 177.584 -0.047 0.000 1.164 187 A CA 1.521 53.519 52.037 -0.064 0.000 0.644 187 A CB -0.435 18.503 19.000 -0.105 0.000 0.805 187 A HN 0.414 nan 8.150 nan 0.000 0.449 188 L N 0.151 121.352 121.223 -0.036 0.000 2.083 188 L HA -0.111 4.230 4.340 0.002 0.000 0.209 188 L C 2.482 179.343 176.870 -0.015 0.000 1.083 188 L CA 2.212 57.039 54.840 -0.021 0.000 0.752 188 L CB -0.956 41.095 42.059 -0.013 0.000 0.899 188 L HN 0.616 nan 8.230 nan 0.000 0.433 189 R N -0.428 120.062 120.500 -0.017 0.000 2.120 189 R HA -0.127 4.214 4.340 0.002 0.000 0.234 189 R C 2.119 178.411 176.300 -0.013 0.000 1.123 189 R CA 1.338 57.430 56.100 -0.013 0.000 0.975 189 R CB -0.289 30.003 30.300 -0.014 0.000 0.866 189 R HN 0.302 nan 8.270 nan 0.000 0.446 190 A N 0.764 123.573 122.820 -0.018 0.000 1.948 190 A HA -0.005 4.315 4.320 0.002 0.000 0.220 190 A C 1.342 178.920 177.584 -0.010 0.000 1.177 190 A CA 1.512 53.540 52.037 -0.016 0.000 0.636 190 A CB -0.945 18.041 19.000 -0.023 0.000 0.815 190 A HN 0.571 nan 8.150 nan 0.000 0.449 206 A N 0.710 123.534 122.820 0.008 0.000 2.168 206 A HA -0.001 4.320 4.320 0.002 0.000 0.215 206 A C 1.785 179.375 177.584 0.011 0.000 1.152 206 A CA 1.890 53.933 52.037 0.009 0.000 0.716 206 A CB -0.325 18.679 19.000 0.006 0.000 0.794 206 A HN 0.918 nan 8.150 nan 0.000 0.465 207 S N -1.471 114.235 115.700 0.011 0.000 2.572 207 S HA 0.615 5.086 4.470 0.002 0.000 0.228 207 S C 0.108 174.719 174.600 0.020 0.000 0.963 207 S CA -0.439 57.769 58.200 0.014 0.000 0.939 207 S CB -0.283 62.923 63.200 0.010 0.000 0.804 207 S HN 0.293 nan 8.310 nan 0.000 0.480 208 L N 0.487 121.724 121.223 0.023 0.000 2.359 208 L HA 0.616 4.957 4.340 0.002 0.000 0.256 208 L C -0.764 176.130 176.870 0.041 0.000 1.026 208 L CA -0.629 54.229 54.840 0.030 0.000 0.828 208 L CB 2.413 44.485 42.059 0.022 0.000 1.406 208 L HN 0.108 nan 8.230 nan 0.000 0.413 209 E N 0.863 121.095 120.200 0.053 0.000 2.218 209 E HA 0.606 4.957 4.350 0.002 0.000 0.263 209 E C -1.917 174.729 176.600 0.076 0.000 0.879 209 E CA -0.446 55.996 56.400 0.071 0.000 0.762 209 E CB 2.335 32.089 29.700 0.090 0.000 1.166 209 E HN 0.283 nan 8.360 nan 0.000 0.415 210 V N 2.316 122.269 119.914 0.065 0.000 2.709 210 V HA 0.902 5.022 4.120 0.002 0.000 0.308 210 V C -0.652 175.465 176.094 0.039 0.000 1.062 210 V CA -0.505 61.831 62.300 0.060 0.000 0.901 210 V CB 1.619 33.455 31.823 0.021 0.000 1.003 210 V HN 0.803 nan 8.190 nan 0.000 0.425 211 A N 3.438 126.293 122.820 0.057 0.000 2.608 211 A HA 0.961 5.282 4.320 0.002 0.000 0.292 211 A C -1.213 176.386 177.584 0.026 0.000 1.066 211 A CA -0.298 51.692 52.037 -0.079 0.000 0.676 211 A CB 2.112 20.951 19.000 -0.267 0.000 1.277 211 A HN 1.797 nan 8.150 nan 0.000 0.413 212 V N -1.379 118.478 119.914 -0.096 0.000 3.007 212 V HA 0.785 4.906 4.120 0.002 0.000 0.311 212 V C -0.840 175.296 176.094 0.070 0.000 1.120 212 V CA -0.888 61.458 62.300 0.076 0.000 0.980 212 V CB 1.747 33.654 31.823 0.140 0.000 1.033 212 V HN 0.828 nan 8.190 nan 0.000 0.429 213 L N 2.817 124.159 121.223 0.198 0.000 2.259 213 L HA 0.471 4.812 4.340 0.002 0.000 0.288 213 L C -0.453 176.485 176.870 0.113 0.000 1.051 213 L CA -0.075 54.890 54.840 0.208 0.000 0.824 213 L CB 0.865 43.079 42.059 0.259 0.000 1.206 213 L HN 0.793 nan 8.230 nan 0.000 0.429 214 D N 2.907 123.363 120.400 0.093 0.000 2.347 214 D HA 0.241 4.882 4.640 0.002 0.000 0.235 214 D C 0.885 177.218 176.300 0.054 0.000 1.149 214 D CA -0.276 53.764 54.000 0.067 0.000 0.850 214 D CB 1.972 42.818 40.800 0.075 0.000 1.061 214 D HN 0.540 nan 8.370 nan 0.000 0.487 215 A N 4.410 127.235 122.820 0.008 0.000 2.225 215 A HA -0.156 4.165 4.320 0.002 0.000 0.215 215 A C 1.708 179.353 177.584 0.103 0.000 1.164 215 A CA 0.632 52.686 52.037 0.029 0.000 0.710 215 A CB -0.412 18.570 19.000 -0.031 0.000 0.780 215 A HN 0.696 nan 8.150 nan 0.000 0.473 216 N N -0.009 118.760 118.700 0.115 0.000 2.268 216 N HA -0.006 4.735 4.740 0.002 0.000 0.204 216 N C -0.422 175.215 175.510 0.212 0.000 1.124 216 N CA -0.081 53.095 53.050 0.209 0.000 0.838 216 N CB 0.072 38.646 38.487 0.146 0.000 0.994 216 N HN 0.215 nan 8.380 nan 0.000 0.489 217 R N 1.178 121.762 120.500 0.140 0.000 2.265 217 R HA 0.199 4.540 4.340 0.002 0.000 0.314 217 R C -1.584 174.715 176.300 -0.002 0.000 1.053 217 R CA -1.684 54.440 56.100 0.039 0.000 0.931 217 R CB 0.848 31.176 30.300 0.047 0.000 1.024 217 R HN 0.099 nan 8.270 nan 0.000 0.457 218 P HA -0.151 nan 4.420 nan 0.000 0.216 218 P C 0.166 177.448 177.300 -0.031 0.000 1.157 218 P CA 1.493 64.364 63.100 -0.382 0.000 0.880 218 P CB 0.388 31.835 31.700 -0.421 0.000 0.791 219 R N -2.454 118.033 120.500 -0.021 0.000 2.781 219 R HA 0.399 4.740 4.340 0.002 0.000 0.269 219 R C -0.802 175.509 176.300 0.019 0.000 1.025 219 R CA -0.885 55.231 56.100 0.027 0.000 0.914 219 R CB 1.230 31.538 30.300 0.014 0.000 1.236 219 R HN -0.266 nan 8.270 nan 0.000 0.465 220 R N 0.776 121.287 120.500 0.019 0.000 2.865 220 R HA -0.217 4.124 4.340 0.002 0.000 0.269 220 R C 0.358 176.709 176.300 0.086 0.000 0.915 220 R CA 0.544 56.669 56.100 0.041 0.000 0.715 220 R CB -1.544 28.772 30.300 0.026 0.000 1.735 220 R HN 0.791 nan 8.270 nan 0.000 0.506 221 A N 2.178 125.065 122.820 0.110 0.000 1.969 221 A HA -0.085 4.236 4.320 0.002 0.000 0.218 221 A C 0.746 178.437 177.584 0.178 0.000 1.169 221 A CA 0.582 52.696 52.037 0.128 0.000 0.635 221 A CB -0.012 19.061 19.000 0.121 0.000 0.810 221 A HN 0.493 nan 8.150 nan 0.000 0.445 222 F N 1.549 121.553 119.950 0.090 0.000 2.578 222 F HA 0.334 4.862 4.527 0.001 0.000 0.376 222 F C 0.827 176.683 175.800 0.093 0.000 1.085 222 F CA 0.402 58.471 58.000 0.114 0.000 1.260 222 F CB 0.451 39.515 39.000 0.106 0.000 1.095 222 F HN 0.409 nan 8.300 nan 0.000 0.573 223 R N 5.326 125.538 120.500 -0.481 0.000 2.561 223 R HA 0.506 4.847 4.340 0.002 0.000 0.266 223 R C -1.665 174.386 176.300 -0.415 0.000 1.091 223 R CA -1.100 54.836 56.100 -0.275 0.000 0.927 223 R CB 1.194 31.445 30.300 -0.081 0.000 1.240 223 R HN 0.622 nan 8.270 nan 0.000 0.449 224 R N 2.486 122.861 120.500 -0.210 0.000 2.410 224 R HA 0.438 4.779 4.340 0.002 0.000 0.288 224 R C -0.248 176.017 176.300 -0.058 0.000 1.051 224 R CA -0.520 55.506 56.100 -0.123 0.000 1.021 224 R CB 1.172 31.478 30.300 0.011 0.000 1.032 224 R HN 0.506 nan 8.270 nan 0.000 0.481 225 I N 1.918 122.463 120.570 -0.041 0.000 2.371 225 I HA 0.188 4.359 4.170 0.002 0.000 0.282 225 I C 0.115 176.230 176.117 -0.003 0.000 1.031 225 I CA -0.149 61.138 61.300 -0.022 0.000 1.180 225 I CB 1.659 39.641 38.000 -0.029 0.000 1.336 225 I HN 0.526 nan 8.210 nan 0.000 0.467 226 T N 3.573 118.130 114.554 0.004 0.000 2.901 226 T HA 0.756 5.107 4.350 0.002 0.000 0.293 226 T C 0.311 175.017 174.700 0.009 0.000 1.084 226 T CA 0.618 62.726 62.100 0.012 0.000 1.008 226 T CB 1.666 70.547 68.868 0.022 0.000 1.170 226 T HN 0.954 nan 8.240 nan 0.000 0.509 227 G N 2.167 110.974 108.800 0.010 0.000 2.566 227 G HA2 -0.320 3.640 3.960 0.002 0.000 0.280 227 G HA3 -0.320 3.640 3.960 0.002 0.000 0.280 227 G C 1.294 176.197 174.900 0.004 0.000 1.225 227 G CA 1.275 46.380 45.100 0.008 0.000 0.966 227 G HN 1.871 nan 8.290 nan 0.000 0.560 228 S N 0.062 115.764 115.700 0.004 0.000 2.374 228 S HA -0.017 4.454 4.470 0.002 0.000 0.227 228 S C 2.740 177.339 174.600 -0.000 0.000 1.037 228 S CA 2.957 61.158 58.200 0.002 0.000 1.024 228 S CB -0.942 62.260 63.200 0.002 0.000 0.861 228 S HN 2.185 nan 8.310 nan 0.000 0.456 229 A N 2.056 124.876 122.820 0.000 0.000 1.883 229 A HA -0.016 4.305 4.320 0.002 0.000 0.217 229 A C 2.272 179.852 177.584 -0.007 0.000 1.186 229 A CA 1.791 53.827 52.037 -0.002 0.000 0.624 229 A CB -0.944 18.056 19.000 -0.001 0.000 0.822 229 A HN 0.542 nan 8.150 nan 0.000 0.444 230 L N -0.664 120.555 121.223 -0.006 0.000 2.027 230 L HA -0.155 4.186 4.340 0.002 0.000 0.206 230 L C 2.420 179.284 176.870 -0.010 0.000 1.074 230 L CA 2.740 57.574 54.840 -0.010 0.000 0.745 230 L CB -0.956 41.100 42.059 -0.004 0.000 0.898 230 L HN 0.445 nan 8.230 nan 0.000 0.433 231 Q N 0.078 119.875 119.800 -0.006 0.000 2.118 231 Q HA -0.259 4.082 4.340 0.002 0.000 0.211 231 Q C 2.156 178.151 176.000 -0.009 0.000 0.998 231 Q CA 2.613 58.412 55.803 -0.006 0.000 0.872 231 Q CB -0.753 27.984 28.738 -0.003 0.000 0.925 231 Q HN 0.660 nan 8.270 nan 0.000 0.414 232 A N -0.234 122.581 122.820 -0.009 0.000 1.849 232 A HA -0.201 4.120 4.320 0.002 0.000 0.217 232 A C 1.879 179.454 177.584 -0.015 0.000 1.202 232 A CA 1.861 53.892 52.037 -0.010 0.000 0.629 232 A CB -1.019 17.976 19.000 -0.008 0.000 0.834 232 A HN 0.425 nan 8.150 nan 0.000 0.447 233 L N -0.550 120.661 121.223 -0.021 0.000 2.447 233 L HA -0.023 4.318 4.340 0.002 0.000 0.225 233 L C 0.668 177.520 176.870 -0.031 0.000 1.148 233 L CA 0.833 55.655 54.840 -0.031 0.000 0.808 233 L CB -1.178 40.855 42.059 -0.044 0.000 0.928 233 L HN 0.296 nan 8.230 nan 0.000 0.448 234 L N -2.013 119.196 121.223 -0.024 0.000 2.360 234 L HA 0.560 4.901 4.340 0.002 0.000 0.271 234 L C 0.042 176.901 176.870 -0.018 0.000 1.057 234 L CA -0.276 54.551 54.840 -0.022 0.000 0.803 234 L CB 1.750 43.799 42.059 -0.017 0.000 1.207 234 L HN -0.310 nan 8.230 nan 0.000 0.445 235 V N 0.000 119.903 119.914 -0.018 0.000 2.409 235 V HA 0.000 4.121 4.120 0.002 0.000 0.244 235 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 235 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556