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 1kt6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSc RLLNLDGTcA DSYSFVFARD PSGFSPEVQK DATA SEQUENCE IVRQRQEELc LARQYRLIPH NGYcD 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.019 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 R N 2.932 123.446 120.500 0.023 0.000 2.501 2 R HA -0.012 4.329 4.340 0.001 0.000 0.319 2 R C -1.000 175.329 176.300 0.049 0.000 0.913 2 R CA 0.620 56.742 56.100 0.036 0.000 1.104 2 R CB -0.778 29.543 30.300 0.035 0.000 0.901 2 R HN 0.251 nan 8.270 nan 0.000 0.407 3 D N 3.160 123.596 120.400 0.061 0.000 2.325 3 D HA 0.046 4.687 4.640 0.001 0.000 0.251 3 D C -0.051 176.324 176.300 0.125 0.000 1.196 3 D CA -0.218 53.820 54.000 0.063 0.000 0.866 3 D CB 0.457 41.284 40.800 0.045 0.000 1.101 3 D HN 0.493 nan 8.370 nan 0.000 0.476 4 c N 4.562 123.217 118.600 0.092 0.000 2.884 4 c HA 0.256 4.826 4.570 0.001 0.000 0.287 4 c C 0.937 174.975 174.090 -0.087 0.000 1.310 4 c CA -0.486 55.937 56.329 0.156 0.000 1.725 4 c CB -1.167 41.427 42.510 0.140 0.000 2.060 4 c HN 0.422 nan 8.230 nan 0.000 0.618 5 R N 0.773 121.161 120.500 -0.186 0.000 2.449 5 R HA 0.150 4.490 4.340 0.001 0.000 0.296 5 R C 1.143 177.027 176.300 -0.692 0.000 1.047 5 R CA -0.169 55.754 56.100 -0.295 0.000 1.018 5 R CB 0.693 30.897 30.300 -0.161 0.000 0.962 5 R HN 0.149 nan 8.270 nan 0.000 0.428 6 V N 2.247 121.774 119.914 -0.646 0.000 2.380 6 V HA -0.306 3.815 4.120 0.001 0.000 0.251 6 V C 2.233 178.126 176.094 -0.335 0.000 1.063 6 V CA 2.461 64.324 62.300 -0.728 0.000 1.055 6 V CB -0.495 31.202 31.823 -0.209 0.000 0.657 6 V HN 0.946 nan 8.190 nan 0.000 0.455 7 S N 0.539 116.147 115.700 -0.154 0.000 2.474 7 S HA -0.149 4.321 4.470 0.001 0.000 0.235 7 S C 1.950 176.506 174.600 -0.073 0.000 0.997 7 S CA 1.299 59.475 58.200 -0.039 0.000 0.949 7 S CB -0.479 62.702 63.200 -0.031 0.000 0.766 7 S HN 0.751 nan 8.310 nan 0.000 0.517 8 S N 0.135 115.745 115.700 -0.150 0.000 2.501 8 S HA 0.266 4.737 4.470 0.001 0.000 0.220 8 S C 0.188 174.844 174.600 0.093 0.000 0.997 8 S CA -0.620 57.551 58.200 -0.049 0.000 0.919 8 S CB -0.614 62.562 63.200 -0.040 0.000 0.778 8 S HN 0.292 nan 8.310 nan 0.000 0.523 9 F N 3.296 123.259 119.950 0.021 0.000 2.495 9 F HA 0.453 4.981 4.527 0.001 0.000 0.365 9 F C 1.080 176.849 175.800 -0.051 0.000 1.090 9 F CA -1.589 56.405 58.000 -0.010 0.000 1.235 9 F CB 0.134 39.147 39.000 0.021 0.000 1.119 9 F HN 0.149 nan 8.300 nan 0.000 0.562 10 R N 2.214 122.787 120.500 0.121 0.000 2.543 10 R HA 0.491 4.831 4.340 0.001 0.000 0.277 10 R C -0.726 175.559 176.300 -0.026 0.000 1.074 10 R CA -0.294 55.813 56.100 0.012 0.000 1.076 10 R CB 0.688 30.986 30.300 -0.003 0.000 0.993 10 R HN 0.583 nan 8.270 nan 0.000 0.459 11 V N 0.217 120.081 119.914 -0.083 0.000 3.155 11 V HA 0.532 4.652 4.120 0.001 0.000 0.313 11 V C -0.883 175.154 176.094 -0.094 0.000 1.162 11 V CA -1.285 60.944 62.300 -0.117 0.000 1.048 11 V CB 1.537 33.215 31.823 -0.242 0.000 1.092 11 V HN 0.613 nan 8.190 nan 0.000 0.447 12 K N 1.806 122.144 120.400 -0.103 0.000 2.412 12 K HA 0.132 4.453 4.320 0.001 0.000 0.284 12 K C 0.215 176.829 176.600 0.022 0.000 1.046 12 K CA 0.522 56.787 56.287 -0.037 0.000 0.999 12 K CB 0.043 32.520 32.500 -0.037 0.000 0.941 12 K HN 0.946 nan 8.250 nan 0.000 0.474 13 E N 4.640 124.861 120.200 0.035 0.000 2.417 13 E HA -0.119 4.231 4.350 0.001 0.000 0.261 13 E C -0.532 176.126 176.600 0.096 0.000 1.000 13 E CA 0.150 56.576 56.400 0.045 0.000 0.919 13 E CB 0.136 29.857 29.700 0.036 0.000 0.955 13 E HN 0.695 nan 8.360 nan 0.000 0.455 14 N N 3.073 121.820 118.700 0.079 0.000 2.714 14 N HA -0.275 4.465 4.740 0.001 0.000 0.252 14 N C -0.608 174.995 175.510 0.155 0.000 1.014 14 N CA 0.802 53.906 53.050 0.088 0.000 0.735 14 N CB -1.391 37.128 38.487 0.054 0.000 0.924 14 N HN 0.439 nan 8.380 nan 0.000 0.540 15 F N 1.736 121.718 119.950 0.054 0.000 2.623 15 F HA -0.009 4.519 4.527 0.001 0.000 0.386 15 F C 0.840 176.721 175.800 0.134 0.000 1.068 15 F CA -0.001 58.068 58.000 0.115 0.000 1.265 15 F CB 0.442 39.467 39.000 0.042 0.000 1.026 15 F HN 0.044 nan 8.300 nan 0.000 0.568 16 D N 6.430 126.473 120.400 -0.595 0.000 2.472 16 D HA 0.165 4.806 4.640 0.001 0.000 0.234 16 D C 0.708 176.549 176.300 -0.765 0.000 1.088 16 D CA -0.284 53.386 54.000 -0.549 0.000 0.882 16 D CB 0.914 41.424 40.800 -0.484 0.000 1.037 16 D HN 0.657 nan 8.370 nan 0.000 0.520 17 K N 1.777 121.844 120.400 -0.556 0.000 2.032 17 K HA -0.165 4.156 4.320 0.001 0.000 0.209 17 K C 1.831 178.383 176.600 -0.080 0.000 1.048 17 K CA 1.555 57.681 56.287 -0.269 0.000 0.927 17 K CB 0.087 32.591 32.500 0.007 0.000 0.712 17 K HN 0.411 nan 8.250 nan 0.000 0.441 18 A N 1.350 124.115 122.820 -0.091 0.000 1.902 18 A HA -0.178 4.143 4.320 0.001 0.000 0.217 18 A C 2.087 179.643 177.584 -0.048 0.000 1.181 18 A CA 1.460 53.473 52.037 -0.040 0.000 0.623 18 A CB -0.438 18.531 19.000 -0.053 0.000 0.818 18 A HN 0.223 nan 8.150 nan 0.000 0.443 19 R N -2.092 118.324 120.500 -0.141 0.000 2.189 19 R HA -0.060 4.280 4.340 0.001 0.000 0.223 19 R C 1.614 177.977 176.300 0.104 0.000 1.092 19 R CA 1.094 57.104 56.100 -0.150 0.000 0.989 19 R CB -0.304 29.688 30.300 -0.513 0.000 0.876 19 R HN 0.496 nan 8.270 nan 0.000 0.457 20 F N 1.017 121.011 119.950 0.073 0.000 2.558 20 F HA 0.231 4.758 4.527 0.001 0.000 0.298 20 F C 0.867 176.812 175.800 0.242 0.000 1.119 20 F CA 0.076 58.249 58.000 0.288 0.000 1.451 20 F CB -0.122 39.008 39.000 0.218 0.000 1.091 20 F HN -0.010 nan 8.300 nan 0.000 0.563 21 A N 0.389 123.302 122.820 0.156 0.000 2.429 21 A HA 0.497 4.818 4.320 0.001 0.000 0.242 21 A C 0.955 178.507 177.584 -0.052 0.000 1.088 21 A CA 0.567 52.670 52.037 0.110 0.000 0.784 21 A CB -0.835 18.217 19.000 0.085 0.000 1.038 21 A HN 0.974 nan 8.150 nan 0.000 0.501 22 G N -0.766 108.014 108.800 -0.033 0.000 2.428 22 G HA2 0.162 4.123 3.960 0.001 0.000 0.202 22 G HA3 0.162 4.123 3.960 0.001 0.000 0.202 22 G C -0.236 174.534 174.900 -0.218 0.000 1.247 22 G CA -0.217 44.789 45.100 -0.156 0.000 1.020 22 G HN 1.369 nan 8.290 nan 0.000 0.529 23 T N 0.587 114.930 114.554 -0.351 0.000 2.806 23 T HA 0.542 4.892 4.350 0.001 0.000 0.290 23 T C -0.867 173.497 174.700 -0.560 0.000 0.966 23 T CA 0.469 62.342 62.100 -0.379 0.000 1.060 23 T CB 0.899 69.550 68.868 -0.361 0.000 0.927 23 T HN 0.497 nan 8.240 nan 0.000 0.485 24 W N 2.415 123.496 121.300 -0.365 0.000 2.715 24 W HA 0.463 5.123 4.660 0.000 0.000 0.331 24 W C -1.145 175.269 176.519 -0.176 0.000 1.031 24 W CA -1.081 56.095 57.345 -0.282 0.000 1.237 24 W CB 1.142 30.261 29.460 -0.568 0.000 1.378 24 W HN 0.623 nan 8.180 nan 0.000 0.454 25 Y N 2.520 123.046 120.300 0.377 0.000 2.327 25 Y HA 0.517 5.068 4.550 0.001 0.000 0.336 25 Y C 0.723 176.932 175.900 0.514 0.000 1.035 25 Y CA -1.002 57.282 58.100 0.307 0.000 1.165 25 Y CB 0.913 39.387 38.460 0.024 0.000 1.181 25 Y HN 0.447 nan 8.280 nan 0.000 0.494 26 A N 4.951 128.151 122.820 0.634 0.000 2.347 26 A HA 0.313 4.633 4.320 0.001 0.000 0.287 26 A C 0.675 178.521 177.584 0.438 0.000 1.199 26 A CA -0.447 51.849 52.037 0.430 0.000 0.851 26 A CB 0.226 19.341 19.000 0.192 0.000 1.118 26 A HN 0.864 nan 8.150 nan 0.000 0.525 27 M N 1.323 121.113 119.600 0.317 0.000 2.534 27 M HA 0.268 4.748 4.480 0.001 0.000 0.263 27 M C 0.771 177.181 176.300 0.183 0.000 1.152 27 M CA 1.015 56.443 55.300 0.214 0.000 1.145 27 M CB -0.776 31.854 32.600 0.049 0.000 1.333 27 M HN 0.831 nan 8.290 nan 0.000 0.477 28 A N 1.276 124.226 122.820 0.216 0.000 2.594 28 A HA 0.697 5.018 4.320 0.001 0.000 0.295 28 A C -0.968 176.791 177.584 0.292 0.000 1.071 28 A CA -0.756 51.416 52.037 0.225 0.000 0.685 28 A CB 1.913 21.025 19.000 0.187 0.000 1.285 28 A HN 0.255 nan 8.150 nan 0.000 0.405 29 K N 0.744 121.298 120.400 0.256 0.000 2.532 29 K HA 0.678 4.999 4.320 0.001 0.000 0.265 29 K C -1.448 175.075 176.600 -0.129 0.000 0.948 29 K CA -0.987 55.329 56.287 0.048 0.000 0.842 29 K CB 2.057 34.516 32.500 -0.067 0.000 1.392 29 K HN 0.412 nan 8.250 nan 0.000 0.436 30 K N 2.366 122.483 120.400 -0.471 0.000 2.307 30 K HA 0.222 4.543 4.320 0.001 0.000 0.263 30 K C -1.328 174.989 176.600 -0.471 0.000 0.973 30 K CA -0.342 55.581 56.287 -0.606 0.000 0.846 30 K CB 1.326 33.219 32.500 -1.011 0.000 1.100 30 K HN 0.732 nan 8.250 nan 0.000 0.438 31 D N 5.105 125.266 120.400 -0.399 0.000 2.304 31 D HA 0.346 4.987 4.640 0.001 0.000 0.247 31 D C -1.959 174.037 176.300 -0.506 0.000 1.089 31 D CA -1.239 52.443 54.000 -0.529 0.000 0.910 31 D CB 1.307 41.927 40.800 -0.300 0.000 1.199 31 D HN 0.359 nan 8.370 nan 0.000 0.426 32 P HA 0.200 nan 4.420 nan 0.000 0.301 32 P C -0.355 176.783 177.300 -0.270 0.000 1.309 32 P CA -0.620 62.246 63.100 -0.391 0.000 0.782 32 P CB 1.191 32.663 31.700 -0.381 0.000 1.282 33 E N -0.545 119.560 120.200 -0.157 0.000 2.398 33 E HA 0.356 4.707 4.350 0.001 0.000 0.263 33 E C 0.894 177.458 176.600 -0.060 0.000 1.046 33 E CA 0.682 57.028 56.400 -0.091 0.000 0.908 33 E CB -0.135 29.531 29.700 -0.056 0.000 0.963 33 E HN 0.819 nan 8.360 nan 0.000 0.431 34 G N 1.431 110.217 108.800 -0.024 0.000 2.593 34 G HA2 -0.281 3.679 3.960 0.001 0.000 0.237 34 G HA3 -0.281 3.679 3.960 0.001 0.000 0.237 34 G C -0.276 174.656 174.900 0.055 0.000 1.312 34 G CA -0.472 44.639 45.100 0.018 0.000 0.896 34 G HN 0.448 nan 8.290 nan 0.000 0.574 35 L N -0.241 121.037 121.223 0.091 0.000 2.453 35 L HA 0.615 4.955 4.340 0.001 0.000 0.272 35 L C 0.217 177.217 176.870 0.216 0.000 1.182 35 L CA -0.002 54.914 54.840 0.127 0.000 0.858 35 L CB 0.410 42.541 42.059 0.119 0.000 1.120 35 L HN 0.573 nan 8.230 nan 0.000 0.474 36 F N 2.115 122.050 119.950 -0.025 0.000 2.678 36 F HA 0.426 4.953 4.527 0.001 0.000 0.308 36 F C -0.666 175.122 175.800 -0.020 0.000 1.118 36 F CA -0.834 57.127 58.000 -0.064 0.000 0.959 36 F CB 1.231 40.156 39.000 -0.126 0.000 1.305 36 F HN 0.104 nan 8.300 nan 0.000 0.443 37 L N 4.561 125.456 121.223 -0.547 0.000 2.525 37 L HA 0.015 4.356 4.340 0.001 0.000 0.278 37 L C 0.728 177.520 176.870 -0.131 0.000 1.218 37 L CA 0.172 54.817 54.840 -0.326 0.000 0.878 37 L CB 0.429 42.236 42.059 -0.421 0.000 1.127 37 L HN 0.669 nan 8.230 nan 0.000 0.492 38 Q N 1.729 121.501 119.800 -0.047 0.000 2.263 38 Q HA 0.100 4.441 4.340 0.001 0.000 0.196 38 Q C -0.167 175.824 176.000 -0.015 0.000 0.965 38 Q CA 0.769 56.567 55.803 -0.007 0.000 0.851 38 Q CB 0.393 29.113 28.738 -0.029 0.000 0.948 38 Q HN 0.904 nan 8.270 nan 0.000 0.516 39 D N -2.335 118.034 120.400 -0.051 0.000 2.779 39 D HA 0.110 4.751 4.640 0.001 0.000 0.331 39 D C -0.698 175.535 176.300 -0.111 0.000 1.331 39 D CA -0.654 53.289 54.000 -0.095 0.000 0.866 39 D CB -0.050 40.683 40.800 -0.110 0.000 1.409 39 D HN -0.024 nan 8.370 nan 0.000 0.486 40 N N -0.792 117.770 118.700 -0.229 0.000 2.727 40 N HA -0.165 4.576 4.740 0.001 0.000 0.249 40 N C -0.673 174.853 175.510 0.026 0.000 1.048 40 N CA 0.621 53.599 53.050 -0.120 0.000 0.714 40 N CB -1.146 37.375 38.487 0.056 0.000 0.959 40 N HN 0.460 nan 8.380 nan 0.000 0.544 41 I N 0.986 121.563 120.570 0.011 0.000 2.312 41 I HA 0.251 4.422 4.170 0.001 0.000 0.291 41 I C 0.374 176.639 176.117 0.247 0.000 1.031 41 I CA -0.497 60.860 61.300 0.095 0.000 1.293 41 I CB 1.323 39.339 38.000 0.026 0.000 1.403 41 I HN -0.241 nan 8.210 nan 0.000 0.484 42 V N 5.625 125.621 119.914 0.136 0.000 2.638 42 V HA 0.734 4.855 4.120 0.001 0.000 0.306 42 V C 0.009 176.085 176.094 -0.029 0.000 1.052 42 V CA -0.604 61.726 62.300 0.050 0.000 0.885 42 V CB 1.696 33.502 31.823 -0.028 0.000 0.999 42 V HN 0.797 nan 8.190 nan 0.000 0.424 43 A N 3.158 125.955 122.820 -0.038 0.000 2.340 43 A HA 0.931 5.252 4.320 0.001 0.000 0.331 43 A C -0.689 176.861 177.584 -0.058 0.000 1.140 43 A CA -0.577 51.421 52.037 -0.064 0.000 0.801 43 A CB 1.662 20.648 19.000 -0.024 0.000 1.234 43 A HN 0.826 nan 8.150 nan 0.000 0.469 44 E N 1.027 121.165 120.200 -0.105 0.000 2.235 44 E HA 0.578 4.928 4.350 0.001 0.000 0.252 44 E C -1.858 174.701 176.600 -0.068 0.000 0.886 44 E CA -0.184 56.180 56.400 -0.060 0.000 0.767 44 E CB 0.381 30.024 29.700 -0.094 0.000 1.205 44 E HN 0.383 nan 8.360 nan 0.000 0.421 45 F N 1.923 121.857 119.950 -0.027 0.000 2.379 45 F HA 0.591 5.118 4.527 0.001 0.000 0.332 45 F C 0.440 176.250 175.800 0.017 0.000 1.096 45 F CA -0.146 57.870 58.000 0.026 0.000 1.105 45 F CB 1.854 40.910 39.000 0.093 0.000 1.189 45 F HN 0.269 nan 8.300 nan 0.000 0.515 46 S N 1.018 116.822 115.700 0.173 0.000 2.569 46 S HA 0.800 5.270 4.470 0.001 0.000 0.280 46 S C -1.379 173.302 174.600 0.135 0.000 1.111 46 S CA -0.786 57.483 58.200 0.115 0.000 0.887 46 S CB 2.274 65.509 63.200 0.058 0.000 1.095 46 S HN 0.269 nan 8.310 nan 0.000 0.476 47 V N 2.781 122.762 119.914 0.110 0.000 2.623 47 V HA 0.415 4.536 4.120 0.001 0.000 0.304 47 V C -0.648 175.506 176.094 0.099 0.000 1.054 47 V CA -0.963 61.408 62.300 0.118 0.000 0.882 47 V CB 1.945 33.830 31.823 0.103 0.000 1.002 47 V HN 1.015 nan 8.190 nan 0.000 0.424 48 D N 2.620 123.094 120.400 0.123 0.000 2.478 48 D HA 0.213 4.853 4.640 0.001 0.000 0.274 48 D C 0.904 177.260 176.300 0.094 0.000 1.234 48 D CA -0.505 53.547 54.000 0.087 0.000 1.069 48 D CB 0.737 41.570 40.800 0.055 0.000 1.113 48 D HN 0.556 nan 8.370 nan 0.000 0.571 49 E N -0.898 119.341 120.200 0.064 0.000 2.268 49 E HA -0.101 4.250 4.350 0.001 0.000 0.195 49 E C 0.680 177.335 176.600 0.093 0.000 0.995 49 E CA 0.538 56.974 56.400 0.060 0.000 0.836 49 E CB -0.307 29.413 29.700 0.034 0.000 0.763 49 E HN 0.398 nan 8.360 nan 0.000 0.491 50 N N 0.128 118.919 118.700 0.152 0.000 2.268 50 N HA 0.040 4.781 4.740 0.001 0.000 0.204 50 N C 0.714 176.415 175.510 0.318 0.000 1.124 50 N CA 0.653 53.849 53.050 0.244 0.000 0.838 50 N CB 1.411 40.072 38.487 0.291 0.000 0.994 50 N HN 0.288 nan 8.380 nan 0.000 0.489 51 G N 1.084 110.031 108.800 0.245 0.000 2.157 51 G HA2 -0.221 3.739 3.960 0.001 0.000 0.248 51 G HA3 -0.221 3.739 3.960 0.001 0.000 0.248 51 G C -0.203 174.804 174.900 0.178 0.000 0.979 51 G CA -0.242 44.956 45.100 0.164 0.000 0.650 51 G HN 0.556 nan 8.290 nan 0.000 0.529 52 H N -0.132 119.009 119.070 0.118 0.000 2.800 52 H HA 0.407 4.963 4.556 0.001 0.000 0.291 52 H C 0.649 176.066 175.328 0.148 0.000 1.076 52 H CA -0.105 56.031 56.048 0.147 0.000 1.452 52 H CB 0.908 30.747 29.762 0.129 0.000 1.461 52 H HN 0.363 nan 8.280 nan 0.000 0.488 53 M N 3.397 123.154 119.600 0.261 0.000 2.249 53 M HA 0.195 4.675 4.480 0.001 0.000 0.351 53 M C -0.322 176.193 176.300 0.359 0.000 1.180 53 M CA -0.117 55.306 55.300 0.204 0.000 1.127 53 M CB 0.548 33.128 32.600 -0.033 0.000 1.546 53 M HN 0.662 nan 8.290 nan 0.000 0.461 54 S N 3.205 119.081 115.700 0.293 0.000 2.671 54 S HA 1.003 5.473 4.470 0.001 0.000 0.277 54 S C -1.315 173.336 174.600 0.085 0.000 1.165 54 S CA -0.681 57.670 58.200 0.253 0.000 0.822 54 S CB 1.879 65.143 63.200 0.108 0.000 1.150 54 S HN 1.042 nan 8.310 nan 0.000 0.479 55 A N 0.713 123.473 122.820 -0.099 0.000 2.606 55 A HA 0.894 5.214 4.320 0.001 0.000 0.293 55 A C -0.297 177.099 177.584 -0.314 0.000 1.082 55 A CA -0.384 51.438 52.037 -0.359 0.000 0.685 55 A CB 1.185 19.669 19.000 -0.860 0.000 1.284 55 A HN 1.735 nan 8.150 nan 0.000 0.408 56 T N -1.223 113.161 114.554 -0.284 0.000 2.932 56 T HA 0.929 5.279 4.350 0.001 0.000 0.289 56 T C -0.252 174.311 174.700 -0.228 0.000 1.039 56 T CA -0.143 61.813 62.100 -0.241 0.000 1.024 56 T CB 1.802 70.570 68.868 -0.168 0.000 1.090 56 T HN 2.314 nan 8.240 nan 0.000 0.496 57 A N 1.515 124.221 122.820 -0.190 0.000 2.547 57 A HA 0.726 5.047 4.320 0.001 0.000 0.297 57 A C -0.994 176.526 177.584 -0.106 0.000 1.056 57 A CA -1.090 50.860 52.037 -0.145 0.000 0.688 57 A CB 1.452 20.360 19.000 -0.154 0.000 1.282 57 A HN 0.806 nan 8.150 nan 0.000 0.400 58 K N 0.542 120.903 120.400 -0.065 0.000 2.203 58 K HA 0.764 5.085 4.320 0.001 0.000 0.251 58 K C -0.173 176.418 176.600 -0.014 0.000 0.944 58 K CA -0.578 55.690 56.287 -0.030 0.000 0.829 58 K CB 2.522 35.021 32.500 -0.001 0.000 1.125 58 K HN 1.182 nan 8.250 nan 0.000 0.430 59 G N 1.128 109.927 108.800 -0.002 0.000 2.579 59 G HA2 0.227 4.187 3.960 0.001 0.000 0.292 59 G HA3 0.227 4.187 3.960 0.001 0.000 0.292 59 G C -1.692 173.230 174.900 0.037 0.000 1.484 59 G CA -0.906 44.198 45.100 0.007 0.000 0.813 59 G HN 0.500 nan 8.290 nan 0.000 0.515 60 R N -0.130 120.396 120.500 0.043 0.000 2.438 60 R HA 0.607 4.948 4.340 0.001 0.000 0.287 60 R C -0.905 175.394 176.300 -0.002 0.000 1.077 60 R CA -0.318 55.807 56.100 0.041 0.000 1.034 60 R CB 1.254 31.509 30.300 -0.075 0.000 0.993 60 R HN 0.581 nan 8.270 nan 0.000 0.459 61 V N 4.464 124.399 119.914 0.034 0.000 2.888 61 V HA 0.481 4.602 4.120 0.001 0.000 0.309 61 V C -1.327 174.805 176.094 0.063 0.000 1.114 61 V CA -0.908 61.415 62.300 0.039 0.000 0.940 61 V CB 2.117 33.975 31.823 0.058 0.000 1.021 61 V HN 0.870 nan 8.190 nan 0.000 0.426 62 R N 5.124 125.655 120.500 0.052 0.000 2.343 62 R HA 0.628 4.968 4.340 0.001 0.000 0.320 62 R C -0.732 175.626 176.300 0.097 0.000 0.956 62 R CA -0.590 55.550 56.100 0.066 0.000 0.836 62 R CB 1.394 31.706 30.300 0.020 0.000 1.151 62 R HN 0.792 nan 8.270 nan 0.000 0.450 63 L N 3.622 124.927 121.223 0.137 0.000 2.482 63 L HA 0.037 4.377 4.340 0.001 0.000 0.242 63 L C 1.626 178.553 176.870 0.095 0.000 1.210 63 L CA -0.553 54.365 54.840 0.130 0.000 0.819 63 L CB 0.148 42.292 42.059 0.141 0.000 1.203 63 L HN 0.651 nan 8.230 nan 0.000 0.495 64 L N 1.450 122.716 121.223 0.072 0.000 2.244 64 L HA -0.345 3.995 4.340 0.001 0.000 0.239 64 L C 1.643 178.540 176.870 0.044 0.000 1.131 64 L CA 2.637 57.504 54.840 0.046 0.000 0.854 64 L CB -0.853 41.216 42.059 0.018 0.000 0.951 64 L HN 0.944 nan 8.230 nan 0.000 0.449 65 N N -2.044 116.687 118.700 0.051 0.000 2.273 65 N HA 0.090 4.831 4.740 0.001 0.000 0.231 65 N C 0.608 176.194 175.510 0.127 0.000 1.134 65 N CA 0.624 53.708 53.050 0.056 0.000 0.856 65 N CB -0.238 38.250 38.487 0.002 0.000 1.068 65 N HN 0.481 nan 8.380 nan 0.000 0.510 66 N N -1.509 117.268 118.700 0.127 0.000 2.909 66 N HA -0.202 4.539 4.740 0.001 0.000 0.242 66 N C -1.480 174.140 175.510 0.182 0.000 0.975 66 N CA 0.505 53.630 53.050 0.124 0.000 0.921 66 N CB -1.673 36.869 38.487 0.092 0.000 1.112 66 N HN 0.493 nan 8.380 nan 0.000 0.581 67 W N 1.767 123.060 121.300 -0.012 0.000 2.368 67 W HA 0.284 4.944 4.660 0.001 0.000 0.316 67 W C 0.212 176.742 176.519 0.018 0.000 1.375 67 W CA 0.196 57.537 57.345 -0.007 0.000 1.261 67 W CB 0.264 29.698 29.460 -0.043 0.000 1.298 67 W HN 0.051 nan 8.180 nan 0.000 0.539 68 D N 3.192 123.543 120.400 -0.083 0.000 2.295 68 D HA 0.351 4.991 4.640 0.001 0.000 0.248 68 D C -0.663 175.670 176.300 0.054 0.000 1.154 68 D CA 0.233 54.213 54.000 -0.033 0.000 0.857 68 D CB 0.859 41.592 40.800 -0.112 0.000 1.117 68 D HN 0.128 nan 8.370 nan 0.000 0.468 69 V N 0.173 120.191 119.914 0.173 0.000 3.007 69 V HA 0.505 4.626 4.120 0.001 0.000 0.311 69 V C -0.511 175.732 176.094 0.248 0.000 1.120 69 V CA -1.001 61.447 62.300 0.245 0.000 0.980 69 V CB 1.657 33.691 31.823 0.352 0.000 1.033 69 V HN 0.515 nan 8.190 nan 0.000 0.429 70 c N 4.026 122.756 118.600 0.217 0.000 2.322 70 c HA 0.776 5.346 4.570 0.001 0.000 0.343 70 c C 1.127 175.280 174.090 0.105 0.000 1.190 70 c CA 0.129 56.553 56.329 0.158 0.000 1.704 70 c CB -0.652 41.913 42.510 0.092 0.000 2.293 70 c HN 1.204 nan 8.230 nan 0.000 0.523 71 A N 3.391 126.256 122.820 0.077 0.000 2.409 71 A HA 0.418 4.739 4.320 0.001 0.000 0.262 71 A C -0.194 177.380 177.584 -0.017 0.000 1.113 71 A CA 0.055 52.105 52.037 0.021 0.000 0.790 71 A CB 0.179 19.184 19.000 0.008 0.000 1.046 71 A HN 0.803 nan 8.150 nan 0.000 0.496 72 D N 2.941 123.315 120.400 -0.044 0.000 2.427 72 D HA 0.474 5.114 4.640 0.001 0.000 0.226 72 D C -0.212 176.023 176.300 -0.109 0.000 1.076 72 D CA 0.048 54.007 54.000 -0.068 0.000 0.849 72 D CB 0.709 41.477 40.800 -0.052 0.000 1.052 72 D HN 0.331 nan 8.370 nan 0.000 0.515 73 M N 1.552 121.066 119.600 -0.144 0.000 2.598 73 M HA 0.543 5.023 4.480 0.001 0.000 0.317 73 M C -0.446 175.657 176.300 -0.329 0.000 1.201 73 M CA -1.111 54.064 55.300 -0.209 0.000 0.971 73 M CB 1.793 34.291 32.600 -0.170 0.000 1.657 73 M HN -0.051 nan 8.290 nan 0.000 0.470 74 V N 0.347 119.924 119.914 -0.562 0.000 2.709 74 V HA 0.905 5.025 4.120 0.001 0.000 0.308 74 V C 0.067 175.609 176.094 -0.921 0.000 1.062 74 V CA -0.774 61.053 62.300 -0.788 0.000 0.901 74 V CB 2.056 33.199 31.823 -1.134 0.000 1.003 74 V HN 1.015 nan 8.190 nan 0.000 0.425 75 G N 1.401 109.799 108.800 -0.671 0.000 2.591 75 G HA2 0.735 4.695 3.960 0.001 0.000 0.306 75 G HA3 0.735 4.695 3.960 0.001 0.000 0.306 75 G C -0.634 173.945 174.900 -0.536 0.000 1.334 75 G CA -0.444 44.285 45.100 -0.617 0.000 0.981 75 G HN 0.815 nan 8.290 nan 0.000 0.491 76 T N -1.102 113.193 114.554 -0.431 0.000 2.824 76 T HA 0.728 5.079 4.350 0.001 0.000 0.282 76 T C -1.015 173.508 174.700 -0.296 0.000 0.993 76 T CA -0.693 61.300 62.100 -0.179 0.000 0.967 76 T CB 1.335 70.274 68.868 0.118 0.000 0.960 76 T HN 0.219 nan 8.240 nan 0.000 0.441 77 F N 1.112 121.112 119.950 0.083 0.000 2.469 77 F HA 0.560 5.087 4.527 0.001 0.000 0.332 77 F C 0.799 176.737 175.800 0.231 0.000 1.103 77 F CA -0.788 57.287 58.000 0.125 0.000 0.979 77 F CB 2.238 41.194 39.000 -0.072 0.000 1.137 77 F HN 0.538 nan 8.300 nan 0.000 0.463 78 T N 2.190 117.010 114.554 0.443 0.000 2.771 78 T HA 0.293 4.643 4.350 0.001 0.000 0.281 78 T C -0.742 174.197 174.700 0.397 0.000 0.982 78 T CA -0.788 61.518 62.100 0.345 0.000 0.978 78 T CB 0.746 69.749 68.868 0.224 0.000 0.930 78 T HN 0.377 nan 8.240 nan 0.000 0.447 79 D N 2.237 122.802 120.400 0.275 0.000 2.362 79 D HA 0.445 5.086 4.640 0.001 0.000 0.242 79 D C 0.881 177.168 176.300 -0.022 0.000 1.132 79 D CA 0.086 54.132 54.000 0.076 0.000 0.907 79 D CB 0.771 41.608 40.800 0.062 0.000 1.195 79 D HN 0.601 nan 8.370 nan 0.000 0.429 80 T N -2.195 112.270 114.554 -0.148 0.000 2.773 80 T HA 0.355 4.706 4.350 0.001 0.000 0.278 80 T C 0.894 175.525 174.700 -0.116 0.000 1.011 80 T CA -0.731 61.310 62.100 -0.097 0.000 1.014 80 T CB 0.976 69.792 68.868 -0.087 0.000 1.293 80 T HN 0.306 nan 8.240 nan 0.000 0.554 81 E N 0.119 120.267 120.200 -0.088 0.000 2.267 81 E HA -0.056 4.294 4.350 0.001 0.000 0.197 81 E C 0.353 176.881 176.600 -0.119 0.000 0.998 81 E CA 1.068 57.418 56.400 -0.084 0.000 0.830 81 E CB -0.189 29.474 29.700 -0.062 0.000 0.751 81 E HN 0.614 nan 8.360 nan 0.000 0.491 82 D N 0.019 120.309 120.400 -0.182 0.000 2.303 82 D HA 0.153 4.793 4.640 0.001 0.000 0.236 82 D C -1.877 174.262 176.300 -0.269 0.000 1.068 82 D CA -2.714 51.153 54.000 -0.222 0.000 0.830 82 D CB 1.673 42.294 40.800 -0.299 0.000 1.109 82 D HN -0.214 nan 8.370 nan 0.000 0.496 83 P HA -0.031 nan 4.420 nan 0.000 0.223 83 P C 0.542 177.746 177.300 -0.160 0.000 1.144 83 P CA 0.704 63.729 63.100 -0.124 0.000 0.783 83 P CB 0.352 32.071 31.700 0.032 0.000 0.771 84 A N -1.528 121.144 122.820 -0.246 0.000 2.308 84 A HA 0.110 4.431 4.320 0.001 0.000 0.217 84 A C 0.717 178.048 177.584 -0.422 0.000 1.216 84 A CA 0.283 52.119 52.037 -0.335 0.000 0.864 84 A CB -0.270 18.558 19.000 -0.286 0.000 0.902 84 A HN 0.106 nan 8.150 nan 0.000 0.499 85 K N -0.176 119.875 120.400 -0.582 0.000 2.323 85 K HA 0.638 4.958 4.320 0.001 0.000 0.259 85 K C -1.658 174.699 176.600 -0.404 0.000 0.947 85 K CA -0.211 55.815 56.287 -0.436 0.000 0.819 85 K CB 1.498 33.592 32.500 -0.677 0.000 1.109 85 K HN 0.218 nan 8.250 nan 0.000 0.429 86 F N 1.034 121.169 119.950 0.308 0.000 2.593 86 F HA 0.428 4.956 4.527 0.001 0.000 0.320 86 F C 0.160 176.196 175.800 0.394 0.000 1.060 86 F CA -1.212 56.995 58.000 0.346 0.000 0.940 86 F CB 1.414 40.676 39.000 0.437 0.000 1.268 86 F HN 0.009 nan 8.300 nan 0.000 0.475 87 K N 2.458 123.159 120.400 0.502 0.000 2.213 87 K HA 0.408 4.729 4.320 0.001 0.000 0.270 87 K C -0.929 175.867 176.600 0.326 0.000 1.002 87 K CA -0.303 56.205 56.287 0.368 0.000 0.868 87 K CB 1.840 34.489 32.500 0.249 0.000 1.093 87 K HN 0.720 nan 8.250 nan 0.000 0.454 88 M N 3.286 123.029 119.600 0.239 0.000 2.066 88 M HA 0.186 4.667 4.480 0.001 0.000 0.340 88 M C -0.458 175.885 176.300 0.073 0.000 1.053 88 M CA -0.515 54.753 55.300 -0.054 0.000 0.983 88 M CB 0.785 33.282 32.600 -0.171 0.000 1.520 88 M HN 0.375 nan 8.290 nan 0.000 0.428 89 K N 5.282 125.702 120.400 0.034 0.000 2.234 89 K HA 0.340 4.660 4.320 0.001 0.000 0.282 89 K C -1.863 174.844 176.600 0.179 0.000 1.039 89 K CA -0.265 56.108 56.287 0.143 0.000 0.928 89 K CB 0.739 33.349 32.500 0.184 0.000 1.039 89 K HN 0.677 nan 8.250 nan 0.000 0.470 90 Y N 1.476 121.853 120.300 0.128 0.000 2.562 90 Y HA 0.710 5.261 4.550 0.001 0.000 0.345 90 Y C -1.536 174.507 175.900 0.238 0.000 1.045 90 Y CA -1.312 56.765 58.100 -0.037 0.000 1.028 90 Y CB 0.827 39.209 38.460 -0.131 0.000 1.297 90 Y HN 0.742 nan 8.280 nan 0.000 0.463 91 W N 0.837 122.152 121.300 0.025 0.000 2.937 91 W HA 0.866 5.526 4.660 0.001 0.000 0.360 91 W C -1.290 175.230 176.519 0.001 0.000 1.215 91 W CA -1.706 55.614 57.345 -0.042 0.000 1.183 91 W CB 0.980 30.384 29.460 -0.093 0.000 1.458 91 W HN 0.893 nan 8.180 nan 0.000 0.574 92 G N 0.256 109.148 108.800 0.154 0.000 2.441 92 G HA2 0.452 4.413 3.960 0.001 0.000 0.334 92 G HA3 0.452 4.413 3.960 0.001 0.000 0.334 92 G C -0.183 174.761 174.900 0.073 0.000 1.161 92 G CA -0.634 44.470 45.100 0.005 0.000 0.935 92 G HN 0.685 nan 8.290 nan 0.000 0.488 93 V N 1.097 121.003 119.914 -0.014 0.000 2.343 93 V HA -0.036 4.085 4.120 0.001 0.000 0.247 93 V C 2.078 178.141 176.094 -0.052 0.000 1.051 93 V CA 2.026 64.328 62.300 0.005 0.000 1.036 93 V CB -0.823 30.988 31.823 -0.020 0.000 0.654 93 V HN 0.826 nan 8.190 nan 0.000 0.451 94 A N 0.322 123.032 122.820 -0.184 0.000 2.409 94 A HA 0.371 4.692 4.320 0.001 0.000 0.262 94 A C 1.594 178.950 177.584 -0.380 0.000 1.113 94 A CA 0.431 52.250 52.037 -0.363 0.000 0.790 94 A CB 0.533 19.050 19.000 -0.805 0.000 1.046 94 A HN 0.524 nan 8.150 nan 0.000 0.496 95 S N 2.037 117.622 115.700 -0.193 0.000 2.419 95 S HA -0.192 4.278 4.470 0.001 0.000 0.233 95 S C 1.324 175.907 174.600 -0.027 0.000 1.016 95 S CA 1.704 59.868 58.200 -0.060 0.000 0.974 95 S CB -0.773 62.442 63.200 0.025 0.000 0.786 95 S HN 1.146 nan 8.310 nan 0.000 0.492 96 F N 1.294 121.272 119.950 0.047 0.000 2.661 96 F HA 0.470 4.997 4.527 0.001 0.000 0.298 96 F C 0.533 176.369 175.800 0.059 0.000 1.137 96 F CA -0.962 57.062 58.000 0.042 0.000 1.454 96 F CB -0.805 38.214 39.000 0.030 0.000 1.103 96 F HN 0.036 nan 8.300 nan 0.000 0.577 97 L N 1.661 122.778 121.223 -0.177 0.000 2.452 97 L HA 0.119 4.460 4.340 0.001 0.000 0.267 97 L C 0.840 177.753 176.870 0.072 0.000 1.188 97 L CA -0.301 54.524 54.840 -0.024 0.000 0.821 97 L CB 0.365 42.337 42.059 -0.144 0.000 1.102 97 L HN 0.214 nan 8.230 nan 0.000 0.470 98 Q N 2.156 122.033 119.800 0.130 0.000 2.349 98 Q HA 0.072 4.412 4.340 0.001 0.000 0.287 98 Q C -1.094 174.979 176.000 0.121 0.000 1.044 98 Q CA 0.458 56.351 55.803 0.149 0.000 0.918 98 Q CB 0.642 29.511 28.738 0.218 0.000 1.242 98 Q HN 0.457 nan 8.270 nan 0.000 0.405 99 K N 1.407 121.788 120.400 -0.031 0.000 2.328 99 K HA 0.865 5.186 4.320 0.001 0.000 0.246 99 K C -0.527 175.744 176.600 -0.549 0.000 0.955 99 K CA -0.593 55.521 56.287 -0.288 0.000 0.817 99 K CB 2.185 34.624 32.500 -0.102 0.000 1.208 99 K HN 0.791 nan 8.250 nan 0.000 0.432 100 G N 0.723 108.889 108.800 -1.058 0.000 2.427 100 G HA2 0.311 4.271 3.960 0.001 0.000 0.306 100 G HA3 0.311 4.271 3.960 0.001 0.000 0.306 100 G C -1.839 172.870 174.900 -0.319 0.000 1.280 100 G CA -0.929 43.810 45.100 -0.601 0.000 0.837 100 G HN 0.540 nan 8.290 nan 0.000 0.482 101 N N 0.805 119.551 118.700 0.076 0.000 2.558 101 N HA 0.483 5.224 4.740 0.001 0.000 0.285 101 N C -2.088 173.575 175.510 0.256 0.000 1.112 101 N CA -0.606 52.551 53.050 0.179 0.000 0.857 101 N CB 2.217 40.764 38.487 0.100 0.000 1.376 101 N HN 0.323 nan 8.380 nan 0.000 0.526 102 D N 0.500 121.098 120.400 0.330 0.000 2.350 102 D HA 0.240 4.880 4.640 0.001 0.000 0.245 102 D C -0.487 175.943 176.300 0.216 0.000 1.036 102 D CA -0.401 53.758 54.000 0.265 0.000 0.848 102 D CB 1.372 42.378 40.800 0.342 0.000 1.307 102 D HN 0.285 nan 8.370 nan 0.000 0.469 103 D N 0.348 120.809 120.400 0.101 0.000 2.449 103 D HA 0.030 4.671 4.640 0.001 0.000 0.236 103 D C -0.158 176.239 176.300 0.161 0.000 1.149 103 D CA 0.834 54.895 54.000 0.102 0.000 0.878 103 D CB 0.323 41.001 40.800 -0.203 0.000 1.198 103 D HN 0.340 nan 8.370 nan 0.000 0.446 104 H N 1.156 120.413 119.070 0.312 0.000 3.177 104 H HA 0.286 4.843 4.556 0.001 0.000 0.314 104 H C -1.492 174.190 175.328 0.590 0.000 1.059 104 H CA -0.743 55.543 56.048 0.396 0.000 1.515 104 H CB 0.302 30.413 29.762 0.581 0.000 1.672 104 H HN 0.198 nan 8.280 nan 0.000 0.514 105 W N 6.052 127.336 121.300 -0.026 0.000 2.587 105 W HA 0.367 5.028 4.660 0.001 0.000 0.324 105 W C -0.881 175.530 176.519 -0.181 0.000 1.040 105 W CA -1.250 56.083 57.345 -0.020 0.000 1.222 105 W CB 1.029 30.533 29.460 0.074 0.000 1.381 105 W HN 0.434 nan 8.180 nan 0.000 0.483 106 I N 6.062 126.556 120.570 -0.126 0.000 2.281 106 I HA 0.012 4.183 4.170 0.001 0.000 0.293 106 I C 1.114 177.106 176.117 -0.208 0.000 1.085 106 I CA -0.516 60.566 61.300 -0.363 0.000 1.257 106 I CB 0.256 37.681 38.000 -0.958 0.000 1.430 106 I HN 0.345 nan 8.210 nan 0.000 0.489 107 I N 3.339 123.862 120.570 -0.077 0.000 2.286 107 I HA -0.039 4.131 4.170 0.001 0.000 0.245 107 I C 0.763 176.843 176.117 -0.063 0.000 1.104 107 I CA 1.354 62.629 61.300 -0.041 0.000 1.397 107 I CB -0.430 37.561 38.000 -0.016 0.000 1.072 107 I HN 0.522 nan 8.210 nan 0.000 0.417 108 D N -1.279 119.084 120.400 -0.063 0.000 2.654 108 D HA 0.434 5.075 4.640 0.001 0.000 0.231 108 D C -1.029 175.129 176.300 -0.237 0.000 1.239 108 D CA -0.126 53.839 54.000 -0.059 0.000 0.790 108 D CB 2.236 43.100 40.800 0.107 0.000 1.480 108 D HN -0.048 nan 8.370 nan 0.000 0.442 109 T N 0.150 114.429 114.554 -0.460 0.000 2.886 109 T HA 0.372 4.722 4.350 0.001 0.000 0.330 109 T C -1.311 172.897 174.700 -0.820 0.000 1.488 109 T CA -0.517 61.057 62.100 -0.877 0.000 1.054 109 T CB 1.027 69.559 68.868 -0.560 0.000 1.348 109 T HN 0.387 nan 8.240 nan 0.000 0.489 110 D N 1.596 121.498 120.400 -0.830 0.000 2.402 110 D HA 0.145 4.785 4.640 0.001 0.000 0.216 110 D C 0.768 177.080 176.300 0.020 0.000 1.128 110 D CA -0.179 53.676 54.000 -0.243 0.000 0.833 110 D CB -0.393 40.413 40.800 0.011 0.000 0.971 110 D HN 0.648 nan 8.370 nan 0.000 0.503 111 Y N 0.445 120.814 120.300 0.115 0.000 4.118 111 Y HA -0.397 4.154 4.550 0.001 0.000 0.350 111 Y C 1.635 177.616 175.900 0.135 0.000 1.090 111 Y CA 1.933 60.173 58.100 0.234 0.000 2.216 111 Y CB -1.428 37.110 38.460 0.131 0.000 0.986 111 Y HN 0.461 nan 8.280 nan 0.000 0.484 112 E N -1.107 119.217 120.200 0.207 0.000 2.452 112 E HA 0.097 4.447 4.350 0.001 0.000 0.197 112 E C 1.152 177.808 176.600 0.092 0.000 1.022 112 E CA 1.258 57.705 56.400 0.079 0.000 0.890 112 E CB 0.240 29.991 29.700 0.085 0.000 0.918 112 E HN 0.497 nan 8.360 nan 0.000 0.496 113 T N -0.314 114.370 114.554 0.217 0.000 3.313 113 T HA 0.187 4.537 4.350 0.001 0.000 0.266 113 T C -0.261 174.793 174.700 0.590 0.000 0.987 113 T CA 0.170 62.470 62.100 0.334 0.000 1.086 113 T CB 0.120 69.183 68.868 0.325 0.000 1.159 113 T HN 0.298 nan 8.240 nan 0.000 0.450 114 F N 1.013 121.195 119.950 0.387 0.000 2.613 114 F HA 0.921 5.448 4.527 0.001 0.000 0.314 114 F C -1.401 174.522 175.800 0.206 0.000 1.075 114 F CA -1.936 56.269 58.000 0.341 0.000 0.945 114 F CB 1.225 40.096 39.000 -0.214 0.000 1.310 114 F HN 0.158 nan 8.300 nan 0.000 0.467 115 A N 1.626 124.491 122.820 0.075 0.000 2.515 115 A HA 0.761 5.081 4.320 0.001 0.000 0.298 115 A C -2.084 175.608 177.584 0.181 0.000 1.059 115 A CA -0.829 51.105 52.037 -0.172 0.000 0.698 115 A CB 1.725 20.413 19.000 -0.521 0.000 1.289 115 A HN 0.916 nan 8.150 nan 0.000 0.404 116 V N 3.041 123.038 119.914 0.139 0.000 2.378 116 V HA 0.503 4.624 4.120 0.001 0.000 0.288 116 V C -0.137 176.017 176.094 0.101 0.000 1.016 116 V CA -0.522 61.870 62.300 0.154 0.000 0.840 116 V CB 1.367 33.270 31.823 0.134 0.000 0.994 116 V HN 0.928 nan 8.190 nan 0.000 0.431 117 Q N 4.043 123.939 119.800 0.160 0.000 2.248 117 Q HA 0.517 4.858 4.340 0.001 0.000 0.263 117 Q C -2.144 173.944 176.000 0.147 0.000 1.007 117 Q CA -0.619 55.253 55.803 0.114 0.000 0.877 117 Q CB 2.637 31.507 28.738 0.219 0.000 1.315 117 Q HN 0.723 nan 8.270 nan 0.000 0.454 118 Y N 0.121 120.354 120.300 -0.111 0.000 2.519 118 Y HA 0.463 5.013 4.550 0.001 0.000 0.336 118 Y C -1.675 173.982 175.900 -0.405 0.000 1.089 118 Y CA -0.425 57.555 58.100 -0.200 0.000 1.025 118 Y CB 2.147 40.552 38.460 -0.092 0.000 1.318 118 Y HN 0.584 nan 8.280 nan 0.000 0.452 119 S N 4.926 119.892 115.700 -1.223 0.000 2.677 119 S HA 0.428 4.898 4.470 0.001 0.000 0.283 119 S C -1.739 172.072 174.600 -1.314 0.000 1.159 119 S CA -0.537 56.935 58.200 -1.214 0.000 1.001 119 S CB 0.605 63.039 63.200 -1.275 0.000 1.032 119 S HN 0.888 nan 8.310 nan 0.000 0.487 120 c N 6.483 124.474 118.600 -1.015 0.000 2.246 120 c HA 0.548 5.119 4.570 0.001 0.000 0.329 120 c C 1.467 175.348 174.090 -0.348 0.000 1.221 120 c CA -0.472 55.498 56.329 -0.599 0.000 1.697 120 c CB -0.773 41.531 42.510 -0.344 0.000 2.312 120 c HN 1.108 nan 8.230 nan 0.000 0.509 121 R N 2.485 122.845 120.500 -0.233 0.000 2.246 121 R HA 0.248 4.588 4.340 0.001 0.000 0.199 121 R C -0.506 175.756 176.300 -0.064 0.000 0.984 121 R CA 0.358 56.399 56.100 -0.099 0.000 1.015 121 R CB 0.165 30.449 30.300 -0.026 0.000 0.930 121 R HN 0.582 nan 8.270 nan 0.000 0.475 122 L N 0.525 121.702 121.223 -0.077 0.000 2.676 122 L HA 0.310 4.650 4.340 0.001 0.000 0.262 122 L C -1.559 175.282 176.870 -0.048 0.000 0.932 122 L CA -0.342 54.469 54.840 -0.047 0.000 0.932 122 L CB 1.701 43.740 42.059 -0.033 0.000 1.355 122 L HN -0.139 nan 8.230 nan 0.000 0.421 123 L N 4.549 125.750 121.223 -0.035 0.000 2.326 123 L HA 0.445 4.785 4.340 0.001 0.000 0.278 123 L C 0.455 177.312 176.870 -0.023 0.000 1.092 123 L CA -0.596 54.225 54.840 -0.031 0.000 0.810 123 L CB 0.888 42.932 42.059 -0.025 0.000 1.153 123 L HN 0.659 nan 8.230 nan 0.000 0.439 124 N N 1.794 120.481 118.700 -0.022 0.000 2.371 124 N HA 0.098 4.838 4.740 0.001 0.000 0.243 124 N C 1.116 176.617 175.510 -0.016 0.000 1.287 124 N CA -0.198 52.842 53.050 -0.017 0.000 0.911 124 N CB 1.021 39.499 38.487 -0.014 0.000 1.142 124 N HN 0.545 nan 8.380 nan 0.000 0.451 125 L N 0.248 121.464 121.223 -0.012 0.000 2.191 125 L HA -0.193 4.148 4.340 0.001 0.000 0.212 125 L C 1.288 178.150 176.870 -0.013 0.000 1.103 125 L CA 1.174 56.008 54.840 -0.011 0.000 0.769 125 L CB -0.398 41.657 42.059 -0.008 0.000 0.908 125 L HN 0.585 nan 8.230 nan 0.000 0.438 126 D N -0.991 119.400 120.400 -0.015 0.000 2.328 126 D HA 0.048 4.688 4.640 0.001 0.000 0.226 126 D C 1.457 177.740 176.300 -0.028 0.000 1.066 126 D CA 0.767 54.756 54.000 -0.018 0.000 0.861 126 D CB 0.296 41.087 40.800 -0.014 0.000 0.912 126 D HN 0.263 nan 8.370 nan 0.000 0.521 127 G N 0.050 108.830 108.800 -0.033 0.000 2.241 127 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 127 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 127 G C 0.629 175.483 174.900 -0.077 0.000 0.998 127 G CA 0.530 45.598 45.100 -0.052 0.000 0.621 127 G HN 0.812 nan 8.290 nan 0.000 0.519 128 T N -1.871 112.650 114.554 -0.056 0.000 2.766 128 T HA 0.453 4.803 4.350 0.001 0.000 0.295 128 T C 0.814 175.501 174.700 -0.022 0.000 1.024 128 T CA 0.150 62.223 62.100 -0.044 0.000 1.018 128 T CB 1.704 70.568 68.868 -0.005 0.000 1.002 128 T HN 1.080 nan 8.240 nan 0.000 0.532 129 c N 1.612 120.224 118.600 0.021 0.000 2.347 129 c HA 0.709 5.280 4.570 0.001 0.000 0.353 129 c C 1.684 175.775 174.090 0.001 0.000 1.273 129 c CA -0.015 56.327 56.329 0.021 0.000 1.861 129 c CB -1.000 41.565 42.510 0.092 0.000 2.420 129 c HN 1.041 nan 8.230 nan 0.000 0.542 130 A N 3.303 126.109 122.820 -0.024 0.000 2.021 130 A HA 0.177 4.497 4.320 0.001 0.000 0.216 130 A C 0.458 178.013 177.584 -0.047 0.000 1.163 130 A CA 1.078 53.097 52.037 -0.029 0.000 0.676 130 A CB -0.054 18.930 19.000 -0.027 0.000 0.818 130 A HN 0.872 nan 8.150 nan 0.000 0.453 131 D N -0.633 119.725 120.400 -0.071 0.000 2.354 131 D HA 0.374 5.014 4.640 0.001 0.000 0.230 131 D C -0.802 175.403 176.300 -0.158 0.000 1.361 131 D CA 0.176 54.118 54.000 -0.097 0.000 0.992 131 D CB 0.906 41.662 40.800 -0.073 0.000 1.409 131 D HN 0.184 nan 8.370 nan 0.000 0.573 132 S N 1.673 117.254 115.700 -0.198 0.000 2.638 132 S HA 0.897 5.368 4.470 0.001 0.000 0.302 132 S C -0.689 173.721 174.600 -0.316 0.000 1.096 132 S CA -0.792 57.196 58.200 -0.354 0.000 0.953 132 S CB 1.493 64.501 63.200 -0.319 0.000 1.107 132 S HN 0.451 nan 8.310 nan 0.000 0.503 133 Y N -1.520 118.468 120.300 -0.520 0.000 2.609 133 Y HA 0.872 5.422 4.550 0.001 0.000 0.342 133 Y C -0.559 175.082 175.900 -0.432 0.000 1.058 133 Y CA -0.974 56.798 58.100 -0.546 0.000 1.055 133 Y CB 1.477 39.527 38.460 -0.683 0.000 1.292 133 Y HN 0.864 nan 8.280 nan 0.000 0.476 134 S N 1.536 117.098 115.700 -0.230 0.000 2.543 134 S HA 0.689 5.160 4.470 0.001 0.000 0.273 134 S C -2.164 172.354 174.600 -0.136 0.000 1.152 134 S CA -0.587 57.559 58.200 -0.091 0.000 0.910 134 S CB 0.481 63.718 63.200 0.063 0.000 1.105 134 S HN 0.545 nan 8.310 nan 0.000 0.465 135 F N 2.598 122.622 119.950 0.123 0.000 2.450 135 F HA 0.612 5.140 4.527 0.001 0.000 0.332 135 F C 0.085 175.816 175.800 -0.115 0.000 1.093 135 F CA -0.737 57.196 58.000 -0.112 0.000 1.003 135 F CB 2.017 40.627 39.000 -0.650 0.000 1.151 135 F HN 0.315 nan 8.300 nan 0.000 0.474 136 V N 4.413 124.405 119.914 0.131 0.000 2.347 136 V HA 0.335 4.455 4.120 0.001 0.000 0.280 136 V C -0.571 175.635 176.094 0.187 0.000 1.021 136 V CA -0.678 61.721 62.300 0.165 0.000 0.847 136 V CB 0.378 32.318 31.823 0.194 0.000 0.990 136 V HN 0.442 nan 8.190 nan 0.000 0.444 137 F N 2.725 122.908 119.950 0.388 0.000 2.470 137 F HA 0.837 5.365 4.527 0.001 0.000 0.329 137 F C 0.500 176.704 175.800 0.674 0.000 1.072 137 F CA -0.624 57.627 58.000 0.420 0.000 0.989 137 F CB 1.852 40.959 39.000 0.179 0.000 1.193 137 F HN 0.526 nan 8.300 nan 0.000 0.481 138 A N 2.307 125.673 122.820 0.910 0.000 2.401 138 A HA 0.649 4.969 4.320 0.001 0.000 0.310 138 A C 0.667 178.619 177.584 0.614 0.000 1.075 138 A CA -0.761 51.750 52.037 0.790 0.000 0.746 138 A CB 1.451 20.643 19.000 0.320 0.000 1.277 138 A HN 0.710 nan 8.150 nan 0.000 0.425 139 R N 0.528 121.218 120.500 0.316 0.000 2.115 139 R HA 0.002 4.342 4.340 0.001 0.000 0.226 139 R C -0.371 176.007 176.300 0.130 0.000 1.100 139 R CA 0.942 57.030 56.100 -0.020 0.000 0.980 139 R CB 0.007 30.173 30.300 -0.223 0.000 0.875 139 R HN 0.766 nan 8.270 nan 0.000 0.445 140 D N 1.188 121.640 120.400 0.086 0.000 2.425 140 D HA 0.194 4.834 4.640 0.001 0.000 0.240 140 D C -2.510 173.652 176.300 -0.230 0.000 1.080 140 D CA -2.311 51.640 54.000 -0.082 0.000 0.836 140 D CB 2.214 42.995 40.800 -0.032 0.000 1.125 140 D HN -0.111 nan 8.370 nan 0.000 0.525 141 P HA 0.221 nan 4.420 nan 0.000 0.274 141 P C -1.124 175.997 177.300 -0.298 0.000 1.291 141 P CA -0.100 62.689 63.100 -0.520 0.000 0.815 141 P CB 0.380 31.580 31.700 -0.833 0.000 0.897 142 S N 1.357 116.916 115.700 -0.236 0.000 2.732 142 S HA 0.186 4.656 4.470 0.001 0.000 0.276 142 S C 1.095 175.543 174.600 -0.254 0.000 0.917 142 S CA -0.316 57.776 58.200 -0.180 0.000 0.985 142 S CB -0.391 62.737 63.200 -0.119 0.000 1.244 142 S HN 0.426 nan 8.310 nan 0.000 0.458 143 G N -0.141 108.552 108.800 -0.178 0.000 2.564 143 G HA2 0.258 4.218 3.960 0.001 0.000 0.216 143 G HA3 0.258 4.218 3.960 0.001 0.000 0.216 143 G C 0.168 175.030 174.900 -0.063 0.000 1.124 143 G CA 0.736 45.752 45.100 -0.141 0.000 0.764 143 G HN 0.821 nan 8.290 nan 0.000 0.550 144 F N -0.467 119.502 119.950 0.033 0.000 2.146 144 F HA -0.163 4.365 4.527 0.001 0.000 0.469 144 F C 0.986 176.792 175.800 0.009 0.000 1.272 144 F CA -0.623 57.396 58.000 0.031 0.000 1.486 144 F CB -1.735 37.273 39.000 0.014 0.000 3.030 144 F HN 0.340 nan 8.300 nan 0.000 0.636 145 S N 2.074 117.914 115.700 0.234 0.000 2.576 145 S HA 0.384 4.854 4.470 0.001 0.000 0.272 145 S C -1.718 172.928 174.600 0.077 0.000 1.352 145 S CA -0.483 57.784 58.200 0.111 0.000 1.021 145 S CB 1.289 64.532 63.200 0.072 0.000 0.887 145 S HN 0.433 nan 8.310 nan 0.000 0.542 146 P HA -0.158 nan 4.420 nan 0.000 0.218 146 P C 1.665 178.951 177.300 -0.023 0.000 1.148 146 P CA 1.448 64.556 63.100 0.012 0.000 0.822 146 P CB -0.058 31.647 31.700 0.009 0.000 0.784 147 E N -0.040 120.144 120.200 -0.027 0.000 2.051 147 E HA -0.135 4.215 4.350 0.001 0.000 0.192 147 E C 1.727 178.251 176.600 -0.126 0.000 0.991 147 E CA 1.531 57.898 56.400 -0.055 0.000 0.799 147 E CB -0.955 28.728 29.700 -0.029 0.000 0.748 147 E HN 0.033 nan 8.360 nan 0.000 0.449 148 V N 1.554 121.373 119.914 -0.158 0.000 2.358 148 V HA -0.243 3.877 4.120 0.001 0.000 0.246 148 V C 2.598 178.413 176.094 -0.464 0.000 1.047 148 V CA 2.095 64.164 62.300 -0.383 0.000 1.035 148 V CB -0.626 30.950 31.823 -0.413 0.000 0.658 148 V HN 0.293 nan 8.190 nan 0.000 0.452 149 Q N -0.035 119.629 119.800 -0.226 0.000 2.112 149 Q HA -0.314 4.026 4.340 0.001 0.000 0.206 149 Q C 2.311 178.204 176.000 -0.178 0.000 0.987 149 Q CA 2.170 57.886 55.803 -0.144 0.000 0.858 149 Q CB -0.284 28.453 28.738 -0.002 0.000 0.905 149 Q HN 0.619 nan 8.270 nan 0.000 0.420 150 K N 0.912 121.218 120.400 -0.156 0.000 2.057 150 K HA -0.159 4.162 4.320 0.001 0.000 0.207 150 K C 1.846 178.337 176.600 -0.182 0.000 1.049 150 K CA 1.225 57.430 56.287 -0.135 0.000 0.931 150 K CB -0.063 32.378 32.500 -0.098 0.000 0.714 150 K HN 0.142 nan 8.250 nan 0.000 0.440 151 I N 0.412 120.825 120.570 -0.262 0.000 2.252 151 I HA -0.241 3.929 4.170 0.001 0.000 0.245 151 I C 2.155 178.070 176.117 -0.337 0.000 1.102 151 I CA 0.733 61.858 61.300 -0.291 0.000 1.385 151 I CB -0.182 37.600 38.000 -0.364 0.000 1.064 151 I HN -0.013 nan 8.210 nan 0.000 0.414 152 V N 0.833 120.465 119.914 -0.470 0.000 2.287 152 V HA -0.303 3.818 4.120 0.001 0.000 0.248 152 V C 2.630 178.576 176.094 -0.246 0.000 1.053 152 V CA 1.883 63.956 62.300 -0.378 0.000 1.027 152 V CB -0.762 30.822 31.823 -0.398 0.000 0.646 152 V HN 0.367 nan 8.190 nan 0.000 0.447 153 R N -0.574 119.802 120.500 -0.207 0.000 2.091 153 R HA -0.241 4.099 4.340 0.001 0.000 0.238 153 R C 2.461 178.684 176.300 -0.128 0.000 1.136 153 R CA 2.039 58.047 56.100 -0.154 0.000 0.959 153 R CB -0.332 29.901 30.300 -0.112 0.000 0.856 153 R HN 0.634 nan 8.270 nan 0.000 0.437 154 Q N 0.218 119.942 119.800 -0.126 0.000 2.084 154 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 154 Q C 1.951 177.887 176.000 -0.106 0.000 0.978 154 Q CA 1.256 56.999 55.803 -0.100 0.000 0.844 154 Q CB 0.136 28.820 28.738 -0.089 0.000 0.898 154 Q HN 0.133 nan 8.270 nan 0.000 0.426 155 R N 0.453 120.881 120.500 -0.120 0.000 2.081 155 R HA -0.149 4.192 4.340 0.001 0.000 0.235 155 R C 2.175 178.394 176.300 -0.135 0.000 1.131 155 R CA 1.633 57.663 56.100 -0.117 0.000 0.960 155 R CB -0.683 29.569 30.300 -0.080 0.000 0.856 155 R HN 0.535 nan 8.270 nan 0.000 0.436 156 Q N 0.337 120.060 119.800 -0.128 0.000 2.096 156 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 156 Q C 2.013 177.981 176.000 -0.054 0.000 0.982 156 Q CA 1.640 57.404 55.803 -0.066 0.000 0.850 156 Q CB -0.144 28.513 28.738 -0.134 0.000 0.901 156 Q HN 0.282 nan 8.270 nan 0.000 0.422 157 E N 1.090 121.247 120.200 -0.072 0.000 2.077 157 E HA -0.227 4.124 4.350 0.001 0.000 0.193 157 E C 1.812 178.353 176.600 -0.099 0.000 0.989 157 E CA 1.347 57.711 56.400 -0.060 0.000 0.800 157 E CB -0.010 29.660 29.700 -0.049 0.000 0.746 157 E HN 0.388 nan 8.360 nan 0.000 0.452 158 E N 0.177 120.290 120.200 -0.146 0.000 2.204 158 E HA -0.182 4.168 4.350 0.001 0.000 0.195 158 E C 1.562 177.886 176.600 -0.460 0.000 0.990 158 E CA 0.851 57.129 56.400 -0.204 0.000 0.821 158 E CB -0.111 29.474 29.700 -0.192 0.000 0.750 158 E HN 0.370 nan 8.360 nan 0.000 0.477 159 L N 0.321 121.206 121.223 -0.562 0.000 2.599 159 L HA 0.064 4.405 4.340 0.001 0.000 0.230 159 L C 0.625 177.248 176.870 -0.412 0.000 1.141 159 L CA -0.194 54.069 54.840 -0.962 0.000 0.877 159 L CB -0.186 41.477 42.059 -0.660 0.000 1.009 159 L HN 0.241 nan 8.230 nan 0.000 0.447 160 c N 0.092 118.598 118.600 -0.157 0.000 4.365 160 c HA -0.174 4.396 4.570 0.001 0.000 0.299 160 c C 1.368 175.469 174.090 0.019 0.000 1.409 160 c CA 0.223 56.553 56.329 0.000 0.000 2.007 160 c CB -2.827 39.747 42.510 0.108 0.000 1.264 160 c HN 0.536 nan 8.230 nan 0.000 0.777 161 L N -0.769 120.466 121.223 0.020 0.000 3.016 161 L HA 0.341 4.682 4.340 0.001 0.000 0.267 161 L C 1.486 178.456 176.870 0.166 0.000 1.182 161 L CA 0.417 55.302 54.840 0.074 0.000 0.997 161 L CB -0.079 42.035 42.059 0.092 0.000 1.354 161 L HN 0.505 nan 8.230 nan 0.000 0.569 162 A N 0.665 123.549 122.820 0.107 0.000 2.561 162 A HA 0.198 4.518 4.320 0.001 0.000 0.234 162 A C 1.024 178.669 177.584 0.101 0.000 1.055 162 A CA 0.357 52.453 52.037 0.099 0.000 0.756 162 A CB -0.089 18.930 19.000 0.031 0.000 0.986 162 A HN 0.629 nan 8.150 nan 0.000 0.505 163 R N -0.009 120.562 120.500 0.119 0.000 3.963 163 R HA -0.191 4.149 4.340 0.001 0.000 0.394 163 R C 0.444 176.798 176.300 0.089 0.000 1.131 163 R CA 1.697 57.849 56.100 0.087 0.000 1.059 163 R CB -1.728 28.598 30.300 0.044 0.000 1.614 163 R HN 0.896 nan 8.270 nan 0.000 0.546 164 Q N -0.680 119.192 119.800 0.119 0.000 2.194 164 Q HA 0.167 4.508 4.340 0.001 0.000 0.214 164 Q C -0.611 175.336 176.000 -0.088 0.000 0.838 164 Q CA 0.114 55.909 55.803 -0.014 0.000 0.972 164 Q CB 0.588 29.264 28.738 -0.103 0.000 1.131 164 Q HN 0.245 nan 8.270 nan 0.000 0.498 165 Y N 0.467 120.756 120.300 -0.019 0.000 2.453 165 Y HA 0.439 4.989 4.550 0.001 0.000 0.326 165 Y C 0.210 176.108 175.900 -0.004 0.000 1.186 165 Y CA -0.888 57.202 58.100 -0.015 0.000 1.200 165 Y CB 1.045 39.504 38.460 -0.002 0.000 1.247 165 Y HN -0.126 nan 8.280 nan 0.000 0.482 166 R N 1.663 122.253 120.500 0.149 0.000 2.686 166 R HA 0.543 4.883 4.340 0.001 0.000 0.286 166 R C -1.755 174.613 176.300 0.112 0.000 0.969 166 R CA -0.891 55.267 56.100 0.098 0.000 0.898 166 R CB 0.900 31.230 30.300 0.051 0.000 1.183 166 R HN 0.558 nan 8.270 nan 0.000 0.456 167 L N 4.567 125.841 121.223 0.086 0.000 2.456 167 L HA 0.263 4.604 4.340 0.001 0.000 0.272 167 L C -0.013 176.897 176.870 0.067 0.000 1.189 167 L CA 0.373 55.260 54.840 0.079 0.000 0.846 167 L CB 0.666 42.758 42.059 0.056 0.000 1.111 167 L HN 0.546 nan 8.230 nan 0.000 0.475 168 I N 4.918 125.533 120.570 0.076 0.000 2.362 168 I HA 0.344 4.514 4.170 0.001 0.000 0.289 168 I C -2.059 174.043 176.117 -0.025 0.000 0.994 168 I CA -1.845 59.472 61.300 0.029 0.000 1.158 168 I CB 1.620 39.652 38.000 0.053 0.000 1.315 168 I HN 0.460 nan 8.210 nan 0.000 0.451 169 P HA 0.257 nan 4.420 nan 0.000 0.276 169 P C -1.137 176.016 177.300 -0.245 0.000 1.244 169 P CA -0.204 62.862 63.100 -0.057 0.000 0.801 169 P CB 0.762 32.445 31.700 -0.028 0.000 1.006 170 H N 1.926 121.027 119.070 0.052 0.000 2.589 170 H HA 0.252 4.809 4.556 0.001 0.000 0.335 170 H C -0.016 175.344 175.328 0.053 0.000 1.019 170 H CA -0.326 55.762 56.048 0.066 0.000 1.213 170 H CB 1.227 31.032 29.762 0.071 0.000 1.472 170 H HN 0.485 nan 8.280 nan 0.000 0.508 171 N N 1.322 120.108 118.700 0.145 0.000 2.301 171 N HA 0.178 4.919 4.740 0.001 0.000 0.247 171 N C 0.967 176.549 175.510 0.121 0.000 1.347 171 N CA 0.118 53.235 53.050 0.112 0.000 0.844 171 N CB 1.359 39.894 38.487 0.080 0.000 1.332 171 N HN 0.837 nan 8.380 nan 0.000 0.494 172 G N 1.728 110.611 108.800 0.139 0.000 2.588 172 G HA2 -0.478 3.482 3.960 0.001 0.000 0.273 172 G HA3 -0.478 3.482 3.960 0.001 0.000 0.273 172 G C 0.715 175.718 174.900 0.171 0.000 1.211 172 G CA 0.187 45.356 45.100 0.116 0.000 0.958 172 G HN 0.282 nan 8.290 nan 0.000 0.543 173 Y N 0.919 121.232 120.300 0.021 0.000 2.221 173 Y HA -0.253 4.297 4.550 0.001 0.000 0.280 173 Y C 2.684 178.589 175.900 0.009 0.000 1.225 173 Y CA 2.916 61.019 58.100 0.006 0.000 1.191 173 Y CB -0.288 38.170 38.460 -0.003 0.000 0.964 173 Y HN 0.539 nan 8.280 nan 0.000 0.530 174 c N 1.421 120.057 118.600 0.060 0.000 2.778 174 c HA 0.383 4.954 4.570 0.001 0.000 0.294 174 c C -0.528 173.561 174.090 -0.002 0.000 1.331 174 c CA 0.066 56.398 56.329 0.005 0.000 1.741 174 c CB -1.671 40.900 42.510 0.102 0.000 2.106 174 c HN 0.632 nan 8.230 nan 0.000 0.603 175 D N 0.000 120.398 120.400 -0.004 0.000 6.856 175 D HA 0.000 4.641 4.640 0.001 0.000 0.175 175 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 175 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683