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 1jnl_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVRL ScSASGFNIK DTYMFWVKQR PEQGLDWIGR DATA SEQUENCE INPANGISKY DPRFQGKATL TADTSSNTAY LQLDNLTSED TAVYYcAIEK DATA SEQUENCE DLPWGQGTLV TVSVAKTTPP SVYPLAPGSA AQTNSMVXXT LGcLVKGYFP DATA SEQUENCE EPVTVXTWXX XXNSGSLSSG XVHTFPAVLQ SXXDLYTLSS SVTVPSSXXT DATA SEQUENCE WXPSETVTcN VAHPASSTKV DKKIXXVPRD C 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 0.000 176.640 176.600 0.066 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.715 29.700 0.025 0.000 0.812 2 V N 0.408 120.365 119.914 0.073 0.000 2.376 2 V HA 0.691 4.811 4.120 0.000 0.000 0.287 2 V C -1.005 175.163 176.094 0.123 0.000 1.015 2 V CA -0.657 61.729 62.300 0.143 0.000 0.834 2 V CB 0.445 32.308 31.823 0.067 0.000 1.001 2 V HN 0.695 nan 8.190 nan 0.000 0.428 3 Q N 4.035 123.964 119.800 0.215 0.000 2.527 3 Q HA 0.761 5.101 4.340 0.000 0.000 0.280 3 Q C -1.717 174.399 176.000 0.194 0.000 0.977 3 Q CA -0.896 55.006 55.803 0.165 0.000 0.837 3 Q CB 1.807 30.587 28.738 0.071 0.000 1.454 3 Q HN 0.471 nan 8.270 nan 0.000 0.387 4 L N 1.319 122.627 121.223 0.143 0.000 2.292 4 L HA 0.628 4.968 4.340 0.000 0.000 0.284 4 L C -0.360 176.514 176.870 0.007 0.000 1.065 4 L CA -0.250 54.629 54.840 0.064 0.000 0.806 4 L CB 1.129 43.198 42.059 0.016 0.000 1.175 4 L HN 0.669 nan 8.230 nan 0.000 0.431 5 Q N 2.472 122.255 119.800 -0.028 0.000 2.341 5 Q HA 0.419 4.759 4.340 0.000 0.000 0.268 5 Q C -1.146 174.826 176.000 -0.047 0.000 1.013 5 Q CA -0.317 55.470 55.803 -0.026 0.000 0.798 5 Q CB 1.363 30.086 28.738 -0.025 0.000 1.253 5 Q HN 0.583 nan 8.270 nan 0.000 0.457 6 Q N 1.045 120.828 119.800 -0.028 0.000 2.193 6 Q HA 0.541 4.881 4.340 0.000 0.000 0.246 6 Q C -0.113 175.889 176.000 0.004 0.000 0.959 6 Q CA -0.658 55.135 55.803 -0.018 0.000 0.904 6 Q CB 1.402 30.144 28.738 0.007 0.000 1.238 6 Q HN 0.862 nan 8.270 nan 0.000 0.469 7 S N -0.354 115.359 115.700 0.022 0.000 2.626 7 S HA 0.436 4.906 4.470 0.000 0.000 0.257 7 S C 0.494 175.105 174.600 0.018 0.000 1.288 7 S CA -0.563 57.647 58.200 0.016 0.000 0.980 7 S CB 0.392 63.605 63.200 0.021 0.000 0.975 7 S HN 0.697 nan 8.310 nan 0.000 0.577 8 G N -0.628 108.177 108.800 0.007 0.000 2.616 8 G HA2 0.531 4.491 3.960 0.000 0.000 0.268 8 G HA3 0.531 4.491 3.960 0.000 0.000 0.268 8 G C 0.122 175.022 174.900 -0.000 0.000 1.213 8 G CA -0.538 44.561 45.100 -0.002 0.000 0.926 8 G HN 1.145 nan 8.290 nan 0.000 0.523 9 A N -0.104 122.707 122.820 -0.014 0.000 2.466 9 A HA 0.518 4.839 4.320 0.000 0.000 0.238 9 A C 0.265 177.838 177.584 -0.019 0.000 1.074 9 A CA 0.060 52.087 52.037 -0.016 0.000 0.774 9 A CB 0.271 19.246 19.000 -0.041 0.000 1.015 9 A HN 0.561 nan 8.150 nan 0.000 0.498 10 E N 0.014 120.209 120.200 -0.009 0.000 2.288 10 E HA 0.560 4.910 4.350 0.000 0.000 0.268 10 E C -1.697 174.899 176.600 -0.006 0.000 0.885 10 E CA -0.786 55.611 56.400 -0.006 0.000 0.767 10 E CB 2.144 31.846 29.700 0.003 0.000 1.220 10 E HN 0.392 nan 8.360 nan 0.000 0.427 11 L N 2.161 123.385 121.223 0.001 0.000 2.406 11 L HA 0.425 4.765 4.340 0.000 0.000 0.272 11 L C -1.273 175.624 176.870 0.044 0.000 0.980 11 L CA -0.895 53.958 54.840 0.021 0.000 0.831 11 L CB 1.535 43.604 42.059 0.016 0.000 1.253 11 L HN 0.373 nan 8.230 nan 0.000 0.406 12 V N 1.960 121.912 119.914 0.062 0.000 2.841 12 V HA 0.665 4.785 4.120 0.000 0.000 0.310 12 V C -0.136 176.001 176.094 0.071 0.000 1.090 12 V CA -1.124 61.209 62.300 0.055 0.000 0.930 12 V CB 1.717 33.562 31.823 0.037 0.000 1.014 12 V HN 0.576 nan 8.190 nan 0.000 0.425 13 K N 2.953 123.387 120.400 0.058 0.000 2.230 13 K HA 0.395 4.715 4.320 0.000 0.000 0.253 13 K C -2.359 174.270 176.600 0.049 0.000 1.008 13 K CA -1.403 54.918 56.287 0.056 0.000 0.910 13 K CB 0.613 33.137 32.500 0.040 0.000 0.994 13 K HN 0.603 nan 8.250 nan 0.000 0.495 14 P HA 0.042 nan 4.420 nan 0.000 0.276 14 P C 0.566 177.884 177.300 0.029 0.000 1.261 14 P CA 0.130 63.255 63.100 0.042 0.000 0.800 14 P CB 0.539 32.264 31.700 0.042 0.000 1.066 15 G N -0.672 108.143 108.800 0.026 0.000 2.245 15 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 15 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 15 G C 0.522 175.429 174.900 0.010 0.000 0.985 15 G CA 0.408 45.517 45.100 0.016 0.000 0.625 15 G HN 0.896 nan 8.290 nan 0.000 0.536 16 A N -0.338 122.490 122.820 0.013 0.000 2.280 16 A HA 0.808 5.128 4.320 0.000 0.000 0.268 16 A C 0.668 178.249 177.584 -0.005 0.000 1.111 16 A CA 1.031 53.071 52.037 0.005 0.000 0.814 16 A CB 0.665 19.672 19.000 0.011 0.000 1.093 16 A HN 1.097 nan 8.150 nan 0.000 0.498 17 S N -1.748 113.942 115.700 -0.017 0.000 2.599 17 S HA 0.695 5.166 4.470 0.000 0.000 0.294 17 S C -0.577 173.997 174.600 -0.044 0.000 1.094 17 S CA -0.252 57.928 58.200 -0.034 0.000 0.931 17 S CB 1.682 64.858 63.200 -0.040 0.000 1.093 17 S HN 1.327 nan 8.310 nan 0.000 0.488 18 V N 0.029 119.901 119.914 -0.070 0.000 3.078 18 V HA 0.759 4.879 4.120 0.000 0.000 0.311 18 V C -0.843 175.190 176.094 -0.101 0.000 1.138 18 V CA -1.156 61.097 62.300 -0.078 0.000 1.007 18 V CB 1.962 33.726 31.823 -0.099 0.000 1.045 18 V HN 0.853 nan 8.190 nan 0.000 0.432 19 R N 1.774 122.231 120.500 -0.072 0.000 2.521 19 R HA 0.666 5.006 4.340 0.000 0.000 0.295 19 R C -1.462 174.841 176.300 0.004 0.000 1.183 19 R CA -0.519 55.552 56.100 -0.049 0.000 0.957 19 R CB 1.188 31.473 30.300 -0.025 0.000 1.171 19 R HN 0.875 nan 8.270 nan 0.000 0.494 20 L N 2.585 123.772 121.223 -0.059 0.000 2.357 20 L HA 0.526 4.866 4.340 0.000 0.000 0.273 20 L C 0.230 177.148 176.870 0.080 0.000 1.080 20 L CA -0.800 54.036 54.840 -0.006 0.000 0.803 20 L CB 1.699 43.715 42.059 -0.072 0.000 1.174 20 L HN 0.601 nan 8.230 nan 0.000 0.443 21 S N 0.686 116.421 115.700 0.058 0.000 2.473 21 S HA 0.489 4.960 4.470 0.000 0.000 0.307 21 S C -0.738 173.829 174.600 -0.056 0.000 1.094 21 S CA -0.802 57.303 58.200 -0.158 0.000 1.070 21 S CB 1.673 64.724 63.200 -0.249 0.000 1.019 21 S HN 0.717 nan 8.310 nan 0.000 0.480 22 c N 4.023 122.554 118.600 -0.116 0.000 2.356 22 c HA 0.724 5.294 4.570 0.000 0.000 0.324 22 c C -0.013 173.958 174.090 -0.198 0.000 1.167 22 c CA -0.311 55.923 56.329 -0.159 0.000 1.420 22 c CB -0.456 41.859 42.510 -0.325 0.000 2.036 22 c HN 0.945 nan 8.230 nan 0.000 0.435 23 S N 4.077 119.679 115.700 -0.164 0.000 2.525 23 S HA 0.705 5.175 4.470 0.000 0.000 0.278 23 S C 0.033 174.534 174.600 -0.165 0.000 1.234 23 S CA -0.445 57.658 58.200 -0.162 0.000 1.058 23 S CB 1.475 64.601 63.200 -0.123 0.000 0.983 23 S HN 1.146 nan 8.310 nan 0.000 0.495 24 A N 2.728 125.384 122.820 -0.274 0.000 2.253 24 A HA 0.627 4.948 4.320 0.000 0.000 0.316 24 A C -0.002 177.341 177.584 -0.402 0.000 1.327 24 A CA -0.687 51.050 52.037 -0.500 0.000 0.917 24 A CB 0.231 18.565 19.000 -1.111 0.000 1.162 24 A HN 0.646 nan 8.150 nan 0.000 0.535 25 S N 1.111 116.729 115.700 -0.138 0.000 2.462 25 S HA 0.609 5.079 4.470 0.000 0.000 0.294 25 S C 1.124 175.776 174.600 0.087 0.000 1.144 25 S CA 0.246 58.422 58.200 -0.039 0.000 1.088 25 S CB 1.373 64.580 63.200 0.011 0.000 1.009 25 S HN 2.087 nan 8.310 nan 0.000 0.484 26 G N 1.856 110.682 108.800 0.044 0.000 2.179 26 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 26 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 26 G C -0.141 174.888 174.900 0.216 0.000 0.977 26 G CA 0.743 45.912 45.100 0.115 0.000 0.641 26 G HN 1.072 nan 8.290 nan 0.000 0.533 27 F N -1.681 118.262 119.950 -0.012 0.000 2.686 27 F HA 0.746 5.273 4.527 -0.000 0.000 0.311 27 F C -0.951 174.841 175.800 -0.013 0.000 1.128 27 F CA -1.813 56.182 58.000 -0.010 0.000 0.946 27 F CB 0.990 39.985 39.000 -0.008 0.000 1.336 27 F HN -0.072 nan 8.300 nan 0.000 0.457 28 N N 2.775 121.493 118.700 0.031 0.000 2.422 28 N HA 0.369 5.110 4.740 0.000 0.000 0.266 28 N C 1.110 176.577 175.510 -0.071 0.000 1.007 28 N CA -0.269 52.723 53.050 -0.096 0.000 0.941 28 N CB 1.698 40.178 38.487 -0.012 0.000 1.115 28 N HN 0.840 nan 8.380 nan 0.000 0.492 29 I N 3.233 123.678 120.570 -0.209 0.000 2.113 29 I HA -0.398 3.772 4.170 0.000 0.000 0.242 29 I C 2.172 178.280 176.117 -0.015 0.000 1.064 29 I CA 1.530 62.766 61.300 -0.107 0.000 1.320 29 I CB -0.116 37.808 38.000 -0.127 0.000 1.028 29 I HN 0.618 nan 8.210 nan 0.000 0.406 30 K N 0.127 120.508 120.400 -0.032 0.000 2.366 30 K HA -0.230 4.090 4.320 0.000 0.000 0.202 30 K C 0.920 177.510 176.600 -0.017 0.000 1.045 30 K CA 1.796 58.066 56.287 -0.028 0.000 0.934 30 K CB -0.398 32.087 32.500 -0.024 0.000 0.746 30 K HN 0.435 nan 8.250 nan 0.000 0.470 31 D N 1.214 121.630 120.400 0.025 0.000 2.339 31 D HA 0.017 4.657 4.640 0.000 0.000 0.217 31 D C 0.267 176.603 176.300 0.060 0.000 1.050 31 D CA 0.709 54.736 54.000 0.044 0.000 0.856 31 D CB 0.583 41.426 40.800 0.073 0.000 0.922 31 D HN 0.435 nan 8.370 nan 0.000 0.518 32 T N -2.519 112.071 114.554 0.060 0.000 2.864 32 T HA 0.447 4.797 4.350 0.000 0.000 0.289 32 T C -0.694 174.011 174.700 0.008 0.000 1.082 32 T CA -0.792 61.365 62.100 0.095 0.000 1.009 32 T CB 1.563 70.539 68.868 0.180 0.000 1.234 32 T HN -0.173 nan 8.240 nan 0.000 0.526 33 Y N 0.443 120.799 120.300 0.093 0.000 2.330 33 Y HA 0.634 5.184 4.550 0.000 0.000 0.336 33 Y C 0.297 176.280 175.900 0.137 0.000 1.036 33 Y CA -0.805 57.354 58.100 0.098 0.000 1.125 33 Y CB 1.619 40.126 38.460 0.078 0.000 1.194 33 Y HN 0.398 nan 8.280 nan 0.000 0.469 34 M N 6.073 125.835 119.600 0.271 0.000 2.393 34 M HA 0.468 4.948 4.480 0.000 0.000 0.316 34 M C -1.270 175.174 176.300 0.240 0.000 1.087 34 M CA -0.671 54.740 55.300 0.184 0.000 0.937 34 M CB 1.703 34.326 32.600 0.039 0.000 1.668 34 M HN 0.571 nan 8.290 nan 0.000 0.438 35 F N -0.634 119.210 119.950 -0.177 0.000 2.611 35 F HA 0.914 5.441 4.527 -0.000 0.000 0.324 35 F C -1.935 173.648 175.800 -0.362 0.000 1.061 35 F CA -1.084 56.785 58.000 -0.218 0.000 0.954 35 F CB 1.263 40.169 39.000 -0.157 0.000 1.301 35 F HN 0.472 nan 8.300 nan 0.000 0.482 36 W N 1.653 122.703 121.300 -0.416 0.000 2.702 36 W HA 0.714 5.374 4.660 0.000 0.000 0.331 36 W C -1.577 174.752 176.519 -0.316 0.000 1.049 36 W CA -0.980 56.131 57.345 -0.390 0.000 1.230 36 W CB 2.150 31.440 29.460 -0.282 0.000 1.408 36 W HN 0.389 nan 8.180 nan 0.000 0.492 37 V N 3.201 123.144 119.914 0.049 0.000 2.604 37 V HA 0.437 4.557 4.120 0.000 0.000 0.305 37 V C -0.117 176.091 176.094 0.189 0.000 1.043 37 V CA -1.503 60.900 62.300 0.172 0.000 0.888 37 V CB 1.522 33.538 31.823 0.321 0.000 0.995 37 V HN 0.438 nan 8.190 nan 0.000 0.429 38 K N 3.237 123.686 120.400 0.083 0.000 2.118 38 K HA 0.689 5.009 4.320 0.000 0.000 0.254 38 K C -0.842 175.748 176.600 -0.017 0.000 0.961 38 K CA -0.632 55.597 56.287 -0.097 0.000 0.876 38 K CB 1.647 34.073 32.500 -0.123 0.000 1.077 38 K HN 0.805 nan 8.250 nan 0.000 0.440 39 Q N 3.638 123.344 119.800 -0.156 0.000 2.526 39 Q HA 0.196 4.536 4.340 0.000 0.000 0.238 39 Q C -1.264 174.689 176.000 -0.078 0.000 0.866 39 Q CA -0.725 55.062 55.803 -0.026 0.000 0.801 39 Q CB 0.995 29.783 28.738 0.085 0.000 1.380 39 Q HN 0.483 nan 8.270 nan 0.000 0.446 40 R N 3.337 123.830 120.500 -0.012 0.000 2.679 40 R HA 0.230 4.570 4.340 0.000 0.000 0.268 40 R C -2.300 174.010 176.300 0.018 0.000 1.044 40 R CA -1.349 54.752 56.100 0.002 0.000 1.105 40 R CB 0.162 30.490 30.300 0.047 0.000 0.989 40 R HN 0.521 nan 8.270 nan 0.000 0.447 41 P HA -0.031 nan 4.420 nan 0.000 0.265 41 P C -0.345 176.987 177.300 0.053 0.000 1.193 41 P CA 0.657 63.782 63.100 0.041 0.000 0.765 41 P CB 0.368 32.102 31.700 0.057 0.000 0.823 42 E N -1.308 118.925 120.200 0.055 0.000 3.799 42 E HA -0.267 4.083 4.350 0.000 0.000 0.320 42 E C 0.319 176.952 176.600 0.056 0.000 0.760 42 E CA 0.957 57.391 56.400 0.056 0.000 1.153 42 E CB -0.762 28.972 29.700 0.057 0.000 1.589 42 E HN 0.560 nan 8.360 nan 0.000 0.448 43 Q N -0.324 119.511 119.800 0.058 0.000 2.527 43 Q HA 0.616 4.956 4.340 0.000 0.000 0.220 43 Q C 0.750 176.795 176.000 0.076 0.000 1.014 43 Q CA 0.194 56.036 55.803 0.065 0.000 0.978 43 Q CB 0.613 29.392 28.738 0.068 0.000 1.245 43 Q HN 0.120 nan 8.270 nan 0.000 0.513 44 G N -0.294 108.559 108.800 0.088 0.000 2.532 44 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 44 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 44 G C -0.692 174.293 174.900 0.142 0.000 1.349 44 G CA -0.751 44.412 45.100 0.105 0.000 1.038 44 G HN 0.291 nan 8.290 nan 0.000 0.518 45 L N 1.037 122.363 121.223 0.171 0.000 2.281 45 L HA 0.315 4.655 4.340 0.000 0.000 0.285 45 L C -0.751 176.274 176.870 0.259 0.000 1.074 45 L CA -0.523 54.460 54.840 0.239 0.000 0.817 45 L CB 1.002 43.232 42.059 0.285 0.000 1.168 45 L HN 0.289 nan 8.230 nan 0.000 0.434 46 D N 2.255 122.821 120.400 0.277 0.000 2.375 46 D HA 0.160 4.801 4.640 0.000 0.000 0.247 46 D C -0.957 175.560 176.300 0.363 0.000 1.061 46 D CA -0.359 53.842 54.000 0.334 0.000 0.834 46 D CB 2.056 43.076 40.800 0.366 0.000 1.247 46 D HN 0.340 nan 8.370 nan 0.000 0.489 47 W N 3.433 124.858 121.300 0.208 0.000 2.287 47 W HA 0.258 4.918 4.660 -0.000 0.000 0.313 47 W C 0.630 177.208 176.519 0.098 0.000 1.267 47 W CA -0.375 57.077 57.345 0.178 0.000 1.201 47 W CB 0.541 30.112 29.460 0.184 0.000 1.196 47 W HN 0.399 nan 8.180 nan 0.000 0.536 48 I N 4.480 124.880 120.570 -0.282 0.000 2.494 48 I HA 0.302 4.472 4.170 0.000 0.000 0.250 48 I C 1.303 177.123 176.117 -0.495 0.000 1.112 48 I CA 0.844 61.842 61.300 -0.503 0.000 1.438 48 I CB -0.538 37.150 38.000 -0.520 0.000 1.111 48 I HN 0.561 nan 8.210 nan 0.000 0.431 49 G N 1.298 109.395 108.800 -1.172 0.000 2.328 49 G HA2 0.300 4.260 3.960 0.000 0.000 0.299 49 G HA3 0.300 4.260 3.960 0.000 0.000 0.299 49 G C -1.325 172.848 174.900 -1.212 0.000 1.435 49 G CA -0.871 43.381 45.100 -1.413 0.000 0.865 49 G HN 0.224 nan 8.290 nan 0.000 0.601 50 R N -0.709 119.393 120.500 -0.663 0.000 2.919 50 R HA 0.926 5.266 4.340 0.000 0.000 0.260 50 R C -1.258 175.051 176.300 0.015 0.000 1.067 50 R CA -1.009 55.041 56.100 -0.084 0.000 1.003 50 R CB 2.291 32.746 30.300 0.258 0.000 1.192 50 R HN 0.921 nan 8.270 nan 0.000 0.488 51 I N 0.841 121.519 120.570 0.180 0.000 2.841 51 I HA 0.281 4.451 4.170 0.000 0.000 0.298 51 I C -1.870 174.300 176.117 0.089 0.000 1.304 51 I CA -0.903 60.476 61.300 0.131 0.000 1.019 51 I CB 2.690 40.738 38.000 0.079 0.000 1.282 51 I HN 0.777 nan 8.210 nan 0.000 0.432 52 N N 8.286 126.936 118.700 -0.084 0.000 2.564 52 N HA 0.405 5.145 4.740 0.000 0.000 0.248 52 N C -2.092 173.316 175.510 -0.169 0.000 0.986 52 N CA -2.421 50.368 53.050 -0.435 0.000 0.921 52 N CB 1.906 40.013 38.487 -0.633 0.000 1.136 52 N HN 0.338 nan 8.380 nan 0.000 0.509 53 P HA -0.148 nan 4.420 nan 0.000 0.219 53 P C 0.990 178.264 177.300 -0.044 0.000 1.146 53 P CA 0.892 63.965 63.100 -0.044 0.000 0.808 53 P CB 0.409 32.091 31.700 -0.030 0.000 0.779 54 A N 2.301 125.076 122.820 -0.074 0.000 1.834 54 A HA -0.232 4.088 4.320 0.000 0.000 0.216 54 A C 1.948 179.514 177.584 -0.030 0.000 1.203 54 A CA 2.500 54.507 52.037 -0.051 0.000 0.621 54 A CB -1.687 17.275 19.000 -0.064 0.000 0.841 54 A HN 0.355 nan 8.150 nan 0.000 0.446 55 N N -1.080 117.601 118.700 -0.032 0.000 2.467 55 N HA 0.242 4.982 4.740 0.000 0.000 0.184 55 N C 1.062 176.576 175.510 0.007 0.000 1.106 55 N CA 1.289 54.335 53.050 -0.006 0.000 0.892 55 N CB -0.479 38.011 38.487 0.005 0.000 0.969 55 N HN 1.068 nan 8.380 nan 0.000 0.454 56 G N 0.258 109.060 108.800 0.003 0.000 2.148 56 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 56 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 56 G C -0.129 174.799 174.900 0.046 0.000 0.981 56 G CA 0.431 45.544 45.100 0.022 0.000 0.670 56 G HN 0.536 nan 8.290 nan 0.000 0.528 57 I N 1.042 121.643 120.570 0.052 0.000 2.365 57 I HA 0.615 4.785 4.170 0.000 0.000 0.291 57 I C 0.476 176.664 176.117 0.118 0.000 1.004 57 I CA -0.409 60.945 61.300 0.090 0.000 1.311 57 I CB 1.604 39.660 38.000 0.094 0.000 1.401 57 I HN 0.203 nan 8.210 nan 0.000 0.491 58 S N 5.212 121.006 115.700 0.157 0.000 2.513 58 S HA 0.596 5.066 4.470 0.000 0.000 0.299 58 S C -0.632 174.093 174.600 0.208 0.000 1.087 58 S CA -1.153 57.129 58.200 0.137 0.000 1.012 58 S CB 2.233 65.484 63.200 0.086 0.000 1.044 58 S HN 0.463 nan 8.310 nan 0.000 0.485 59 K N 2.163 122.615 120.400 0.086 0.000 2.394 59 K HA 0.432 4.752 4.320 0.000 0.000 0.260 59 K C -1.456 175.166 176.600 0.037 0.000 0.967 59 K CA -0.293 56.113 56.287 0.198 0.000 0.855 59 K CB 1.145 33.797 32.500 0.253 0.000 1.101 59 K HN 0.683 nan 8.250 nan 0.000 0.433 60 Y N -0.020 120.366 120.300 0.143 0.000 2.596 60 Y HA 0.253 4.803 4.550 0.000 0.000 0.326 60 Y C 0.740 176.821 175.900 0.301 0.000 1.167 60 Y CA -0.989 57.200 58.100 0.148 0.000 1.246 60 Y CB 0.726 39.259 38.460 0.122 0.000 1.347 60 Y HN 0.450 nan 8.280 nan 0.000 0.515 61 D N 0.861 121.587 120.400 0.544 0.000 2.177 61 D HA 0.224 4.864 4.640 0.000 0.000 0.247 61 D C -2.058 174.439 176.300 0.329 0.000 1.063 61 D CA -2.155 52.142 54.000 0.495 0.000 0.867 61 D CB 2.058 43.255 40.800 0.661 0.000 1.168 61 D HN 0.171 nan 8.370 nan 0.000 0.445 62 P HA -0.129 nan 4.420 nan 0.000 0.217 62 P C 0.996 178.285 177.300 -0.019 0.000 1.148 62 P CA 1.227 64.377 63.100 0.083 0.000 0.834 62 P CB 0.218 31.950 31.700 0.053 0.000 0.783 63 R N -2.046 118.362 120.500 -0.154 0.000 2.189 63 R HA -0.027 4.313 4.340 0.000 0.000 0.223 63 R C 1.259 177.221 176.300 -0.563 0.000 1.092 63 R CA 1.081 56.918 56.100 -0.437 0.000 0.989 63 R CB -0.513 29.372 30.300 -0.692 0.000 0.876 63 R HN 0.304 nan 8.270 nan 0.000 0.457 64 F N -0.255 119.773 119.950 0.130 0.000 2.704 64 F HA 0.174 4.701 4.527 0.000 0.000 0.304 64 F C 2.194 178.047 175.800 0.089 0.000 1.094 64 F CA -0.366 57.710 58.000 0.126 0.000 1.275 64 F CB -0.105 38.995 39.000 0.167 0.000 1.073 64 F HN -0.205 nan 8.300 nan 0.000 0.586 65 Q N 0.917 120.817 119.800 0.166 0.000 2.156 65 Q HA -0.172 4.168 4.340 0.000 0.000 0.211 65 Q C 1.992 177.924 176.000 -0.114 0.000 0.995 65 Q CA 1.889 57.660 55.803 -0.054 0.000 0.877 65 Q CB -0.765 27.950 28.738 -0.040 0.000 0.920 65 Q HN 0.472 nan 8.270 nan 0.000 0.416 66 G N -0.539 108.240 108.800 -0.035 0.000 3.523 66 G HA2 0.137 4.097 3.960 0.000 0.000 0.270 66 G HA3 0.137 4.097 3.960 0.000 0.000 0.270 66 G C 1.023 175.919 174.900 -0.007 0.000 1.134 66 G CA 0.227 45.302 45.100 -0.042 0.000 0.825 66 G HN 0.161 nan 8.290 nan 0.000 0.534 67 K N -0.420 120.002 120.400 0.036 0.000 2.556 67 K HA 0.519 4.839 4.320 0.000 0.000 0.201 67 K C 0.627 177.257 176.600 0.049 0.000 1.423 67 K CA 0.734 57.061 56.287 0.066 0.000 1.010 67 K CB 0.623 33.213 32.500 0.151 0.000 1.409 67 K HN 0.114 nan 8.250 nan 0.000 0.538 68 A N 0.142 123.016 122.820 0.091 0.000 2.374 68 A HA 0.761 5.081 4.320 0.000 0.000 0.317 68 A C -1.189 176.468 177.584 0.122 0.000 1.094 68 A CA -0.524 51.551 52.037 0.063 0.000 0.765 68 A CB 1.548 20.592 19.000 0.073 0.000 1.268 68 A HN 0.137 nan 8.150 nan 0.000 0.438 69 T N 2.081 116.676 114.554 0.069 0.000 3.143 69 T HA 0.461 4.811 4.350 0.000 0.000 0.312 69 T C -1.050 173.671 174.700 0.035 0.000 0.986 69 T CA -0.302 61.881 62.100 0.138 0.000 1.024 69 T CB 0.647 69.506 68.868 -0.014 0.000 1.030 69 T HN 0.366 nan 8.240 nan 0.000 0.448 70 L N 3.850 125.135 121.223 0.103 0.000 2.292 70 L HA 0.690 5.030 4.340 0.000 0.000 0.284 70 L C 0.764 177.660 176.870 0.044 0.000 1.065 70 L CA 0.001 54.789 54.840 -0.086 0.000 0.806 70 L CB 1.103 43.055 42.059 -0.178 0.000 1.175 70 L HN 0.873 nan 8.230 nan 0.000 0.431 71 T N 0.435 115.029 114.554 0.066 0.000 2.921 71 T HA 0.896 5.246 4.350 0.000 0.000 0.297 71 T C -0.707 174.106 174.700 0.189 0.000 1.013 71 T CA -0.793 61.364 62.100 0.095 0.000 0.990 71 T CB 1.788 70.670 68.868 0.022 0.000 1.023 71 T HN 0.705 nan 8.240 nan 0.000 0.447 72 A N 2.763 125.667 122.820 0.139 0.000 2.356 72 A HA 0.723 5.043 4.320 0.000 0.000 0.310 72 A C -0.826 176.819 177.584 0.102 0.000 1.075 72 A CA -0.759 51.366 52.037 0.146 0.000 0.746 72 A CB 1.250 20.307 19.000 0.094 0.000 1.221 72 A HN 0.941 nan 8.150 nan 0.000 0.443 73 D N 2.467 122.944 120.400 0.128 0.000 2.381 73 D HA 0.234 4.874 4.640 0.000 0.000 0.235 73 D C 0.915 177.242 176.300 0.045 0.000 1.068 73 D CA 0.185 54.235 54.000 0.084 0.000 0.832 73 D CB 1.488 42.362 40.800 0.123 0.000 1.101 73 D HN 0.406 nan 8.370 nan 0.000 0.515 74 T N 0.664 115.226 114.554 0.013 0.000 2.995 74 T HA -0.133 4.217 4.350 0.000 0.000 0.269 74 T C 1.861 176.551 174.700 -0.017 0.000 1.091 74 T CA 1.170 63.262 62.100 -0.013 0.000 1.128 74 T CB -0.265 68.592 68.868 -0.019 0.000 0.891 74 T HN 0.401 nan 8.240 nan 0.000 0.492 75 S N 3.325 119.024 115.700 -0.002 0.000 2.354 75 S HA -0.180 4.290 4.470 0.000 0.000 0.219 75 S C 2.270 176.864 174.600 -0.009 0.000 1.035 75 S CA 1.514 59.711 58.200 -0.004 0.000 1.037 75 S CB -1.190 62.013 63.200 0.003 0.000 0.956 75 S HN 0.710 nan 8.310 nan 0.000 0.428 76 S N 1.353 117.057 115.700 0.007 0.000 2.603 76 S HA 0.196 4.666 4.470 0.000 0.000 0.220 76 S C 0.728 175.305 174.600 -0.038 0.000 0.967 76 S CA 0.262 58.461 58.200 -0.002 0.000 0.920 76 S CB -0.923 62.298 63.200 0.034 0.000 0.773 76 S HN 0.648 nan 8.310 nan 0.000 0.529 77 N N 1.042 119.713 118.700 -0.048 0.000 2.754 77 N HA -0.128 4.612 4.740 0.000 0.000 0.248 77 N C -1.271 174.159 175.510 -0.132 0.000 1.093 77 N CA 0.914 53.900 53.050 -0.107 0.000 0.699 77 N CB -1.107 37.283 38.487 -0.161 0.000 1.016 77 N HN 0.457 nan 8.380 nan 0.000 0.552 78 T N 0.284 114.786 114.554 -0.087 0.000 2.829 78 T HA 0.661 5.011 4.350 0.000 0.000 0.280 78 T C -0.041 174.562 174.700 -0.162 0.000 0.999 78 T CA -0.265 61.722 62.100 -0.187 0.000 0.983 78 T CB 2.003 70.715 68.868 -0.261 0.000 0.968 78 T HN 0.334 nan 8.240 nan 0.000 0.446 79 A N 2.775 125.482 122.820 -0.188 0.000 2.306 79 A HA 0.883 5.203 4.320 0.000 0.000 0.330 79 A C -1.487 176.077 177.584 -0.034 0.000 1.146 79 A CA -0.556 51.503 52.037 0.037 0.000 0.827 79 A CB 0.649 19.726 19.000 0.128 0.000 1.178 79 A HN 0.788 nan 8.150 nan 0.000 0.490 80 Y N -0.657 119.762 120.300 0.198 0.000 2.665 80 Y HA 0.737 5.287 4.550 0.000 0.000 0.336 80 Y C -0.629 175.083 175.900 -0.312 0.000 1.085 80 Y CA -1.028 57.093 58.100 0.036 0.000 1.096 80 Y CB 2.080 40.513 38.460 -0.045 0.000 1.301 80 Y HN 0.622 nan 8.280 nan 0.000 0.493 81 L N 1.604 122.590 121.223 -0.395 0.000 2.562 81 L HA 0.464 4.804 4.340 0.000 0.000 0.266 81 L C -1.423 175.199 176.870 -0.412 0.000 0.949 81 L CA -0.374 54.023 54.840 -0.738 0.000 0.879 81 L CB 2.091 43.194 42.059 -1.594 0.000 1.278 81 L HN 0.726 nan 8.230 nan 0.000 0.404 82 Q N 4.202 123.834 119.800 -0.281 0.000 2.316 82 Q HA 0.715 5.055 4.340 0.000 0.000 0.264 82 Q C -1.760 174.125 176.000 -0.192 0.000 0.987 82 Q CA -0.670 55.014 55.803 -0.199 0.000 0.852 82 Q CB 1.653 30.311 28.738 -0.133 0.000 1.287 82 Q HN 0.775 nan 8.270 nan 0.000 0.448 83 L N 3.226 124.339 121.223 -0.183 0.000 2.329 83 L HA 0.543 4.883 4.340 0.000 0.000 0.279 83 L C -0.711 176.113 176.870 -0.077 0.000 1.014 83 L CA -0.793 53.965 54.840 -0.136 0.000 0.814 83 L CB 1.732 43.683 42.059 -0.179 0.000 1.257 83 L HN 0.594 nan 8.230 nan 0.000 0.424 84 D N 2.252 122.628 120.400 -0.041 0.000 2.342 84 D HA 0.155 4.795 4.640 0.000 0.000 0.243 84 D C -0.064 176.233 176.300 -0.005 0.000 1.019 84 D CA -0.308 53.677 54.000 -0.026 0.000 0.864 84 D CB 1.760 42.542 40.800 -0.029 0.000 1.315 84 D HN 0.462 nan 8.370 nan 0.000 0.468 85 N N 1.658 120.356 118.700 -0.004 0.000 2.696 85 N HA -0.188 4.552 4.740 0.000 0.000 0.256 85 N C -0.641 174.882 175.510 0.021 0.000 1.031 85 N CA 0.196 53.251 53.050 0.008 0.000 0.730 85 N CB -1.015 37.477 38.487 0.007 0.000 0.894 85 N HN 0.491 nan 8.380 nan 0.000 0.544 86 L N 0.223 121.459 121.223 0.022 0.000 2.529 86 L HA 0.028 4.369 4.340 0.000 0.000 0.287 86 L C 1.344 178.243 176.870 0.048 0.000 1.241 86 L CA 0.966 55.830 54.840 0.039 0.000 0.857 86 L CB 0.223 42.303 42.059 0.036 0.000 1.113 86 L HN 0.544 nan 8.230 nan 0.000 0.504 87 T N -2.561 112.031 114.554 0.064 0.000 2.816 87 T HA 0.218 4.568 4.350 0.000 0.000 0.299 87 T C 0.649 175.396 174.700 0.078 0.000 1.230 87 T CA -0.564 61.574 62.100 0.063 0.000 1.007 87 T CB 1.476 70.377 68.868 0.055 0.000 1.289 87 T HN 0.390 nan 8.240 nan 0.000 0.508 88 S N 0.777 116.521 115.700 0.073 0.000 2.402 88 S HA -0.145 4.325 4.470 0.000 0.000 0.233 88 S C 1.786 176.438 174.600 0.088 0.000 1.030 88 S CA 1.445 59.694 58.200 0.081 0.000 1.003 88 S CB -0.452 62.789 63.200 0.068 0.000 0.813 88 S HN 0.813 nan 8.310 nan 0.000 0.477 89 E N 1.510 121.761 120.200 0.084 0.000 2.401 89 E HA -0.116 4.234 4.350 0.000 0.000 0.199 89 E C 0.362 177.036 176.600 0.124 0.000 1.023 89 E CA 0.735 57.191 56.400 0.094 0.000 0.859 89 E CB -0.292 29.459 29.700 0.085 0.000 0.780 89 E HN 0.585 nan 8.360 nan 0.000 0.523 90 D N 0.916 121.398 120.400 0.137 0.000 2.369 90 D HA 0.016 4.656 4.640 0.000 0.000 0.211 90 D C -0.048 176.371 176.300 0.199 0.000 1.077 90 D CA 0.178 54.294 54.000 0.192 0.000 0.842 90 D CB 0.315 41.228 40.800 0.189 0.000 0.947 90 D HN -0.069 nan 8.370 nan 0.000 0.509 91 T N 1.830 116.466 114.554 0.137 0.000 2.775 91 T HA 0.462 4.812 4.350 0.000 0.000 0.281 91 T C 0.209 174.939 174.700 0.050 0.000 0.908 91 T CA 0.007 62.177 62.100 0.116 0.000 1.123 91 T CB 0.432 69.366 68.868 0.110 0.000 0.879 91 T HN 0.141 nan 8.240 nan 0.000 0.547 92 A N 3.304 126.117 122.820 -0.011 0.000 2.493 92 A HA 0.719 5.040 4.320 0.000 0.000 0.300 92 A C -1.209 176.171 177.584 -0.341 0.000 1.152 92 A CA -0.744 51.175 52.037 -0.196 0.000 0.643 92 A CB 0.893 19.711 19.000 -0.304 0.000 1.316 92 A HN 0.462 nan 8.150 nan 0.000 0.469 93 V N 0.903 120.559 119.914 -0.430 0.000 2.394 93 V HA 0.460 4.580 4.120 0.000 0.000 0.282 93 V C -1.222 174.430 176.094 -0.737 0.000 1.031 93 V CA -0.105 61.925 62.300 -0.451 0.000 0.881 93 V CB 0.556 32.151 31.823 -0.380 0.000 0.982 93 V HN 0.632 nan 8.190 nan 0.000 0.451 94 Y N 4.018 124.149 120.300 -0.281 0.000 2.342 94 Y HA 0.593 5.143 4.550 0.000 0.000 0.334 94 Y C -0.218 175.544 175.900 -0.229 0.000 1.067 94 Y CA -0.484 57.520 58.100 -0.160 0.000 1.128 94 Y CB 1.213 39.700 38.460 0.046 0.000 1.200 94 Y HN 0.520 nan 8.280 nan 0.000 0.464 95 Y N 1.179 121.613 120.300 0.223 0.000 2.487 95 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 95 Y C -0.181 175.509 175.900 -0.350 0.000 1.076 95 Y CA -0.961 57.157 58.100 0.031 0.000 1.115 95 Y CB 1.738 40.315 38.460 0.195 0.000 1.235 95 Y HN 0.609 nan 8.280 nan 0.000 0.468 96 c N 2.647 120.993 118.600 -0.424 0.000 2.417 96 c HA 0.969 5.539 4.570 0.000 0.000 0.324 96 c C -0.572 173.014 174.090 -0.840 0.000 1.240 96 c CA -0.183 55.514 56.329 -1.053 0.000 1.632 96 c CB -0.555 41.321 42.510 -1.057 0.000 2.241 96 c HN 0.918 nan 8.230 nan 0.000 0.499 97 A N 4.985 127.140 122.820 -1.109 0.000 2.609 97 A HA 0.810 5.130 4.320 0.000 0.000 0.291 97 A C -1.032 176.208 177.584 -0.573 0.000 1.096 97 A CA -0.518 50.882 52.037 -1.062 0.000 0.684 97 A CB 0.997 18.657 19.000 -2.234 0.000 1.282 97 A HN 1.562 nan 8.150 nan 0.000 0.412 98 I N -2.079 118.387 120.570 -0.173 0.000 2.562 98 I HA 0.646 4.816 4.170 0.000 0.000 0.301 98 I C -0.260 176.036 176.117 0.298 0.000 1.003 98 I CA -0.475 60.890 61.300 0.108 0.000 1.127 98 I CB 2.023 40.067 38.000 0.074 0.000 1.304 98 I HN 0.657 nan 8.210 nan 0.000 0.446 99 E N 5.469 125.854 120.200 0.308 0.000 1.972 99 E HA 0.223 4.573 4.350 0.000 0.000 0.292 99 E C -0.495 176.171 176.600 0.109 0.000 1.193 99 E CA 0.003 56.505 56.400 0.169 0.000 1.228 99 E CB 0.245 29.967 29.700 0.037 0.000 1.167 99 E HN 0.458 nan 8.360 nan 0.000 0.479 100 K N 0.191 120.655 120.400 0.107 0.000 2.522 100 K HA 0.109 4.429 4.320 0.000 0.000 0.270 100 K C -1.316 175.313 176.600 0.049 0.000 0.926 100 K CA -0.770 55.549 56.287 0.052 0.000 0.730 100 K CB 1.009 33.519 32.500 0.017 0.000 1.418 100 K HN -0.082 nan 8.250 nan 0.000 0.337 101 D N 1.917 122.321 120.400 0.006 0.000 2.688 101 D HA 0.297 4.938 4.640 0.000 0.000 0.228 101 D C -1.156 175.125 176.300 -0.031 0.000 1.116 101 D CA 0.358 54.359 54.000 0.001 0.000 1.023 101 D CB -0.361 40.431 40.800 -0.014 0.000 1.100 101 D HN 0.213 nan 8.370 nan 0.000 0.487 102 L N 2.016 123.238 121.223 -0.002 0.000 2.472 102 L HA 0.368 4.708 4.340 0.000 0.000 0.260 102 L C -2.305 174.608 176.870 0.071 0.000 0.963 102 L CA -1.560 53.257 54.840 -0.038 0.000 0.829 102 L CB 2.591 44.542 42.059 -0.180 0.000 1.348 102 L HN -0.034 nan 8.230 nan 0.000 0.408 103 P HA 0.101 nan 4.420 nan 0.000 0.271 103 P C -0.969 176.448 177.300 0.195 0.000 1.216 103 P CA -0.301 62.855 63.100 0.094 0.000 0.776 103 P CB 0.395 32.096 31.700 0.002 0.000 0.881 104 W N 1.750 122.961 121.300 -0.147 0.000 1.975 104 W HA 0.356 5.016 4.660 -0.000 0.000 0.359 104 W C 1.281 177.719 176.519 -0.136 0.000 1.363 104 W CA -0.005 57.225 57.345 -0.192 0.000 1.376 104 W CB -0.786 28.507 29.460 -0.279 0.000 1.231 104 W HN 0.424 nan 8.180 nan 0.000 0.641 105 G N 0.620 109.501 108.800 0.133 0.000 2.606 105 G HA2 0.179 4.139 3.960 0.000 0.000 0.252 105 G HA3 0.179 4.139 3.960 0.000 0.000 0.252 105 G C 0.742 175.762 174.900 0.200 0.000 1.206 105 G CA -0.460 44.696 45.100 0.093 0.000 0.861 105 G HN 0.514 nan 8.290 nan 0.000 0.561 106 Q N 0.360 120.245 119.800 0.142 0.000 2.508 106 Q HA 0.129 4.469 4.340 0.000 0.000 0.214 106 Q C 0.936 177.098 176.000 0.270 0.000 0.979 106 Q CA 0.966 56.874 55.803 0.173 0.000 0.911 106 Q CB -0.730 28.060 28.738 0.087 0.000 0.969 106 Q HN 1.809 nan 8.270 nan 0.000 0.504 107 G N 0.144 109.091 108.800 0.246 0.000 2.733 107 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 107 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 107 G C -0.824 174.079 174.900 0.005 0.000 1.373 107 G CA -0.198 44.926 45.100 0.040 0.000 0.838 107 G HN 0.294 nan 8.290 nan 0.000 0.588 108 T N 1.863 116.423 114.554 0.009 0.000 2.863 108 T HA 0.629 4.979 4.350 0.000 0.000 0.285 108 T C 0.139 174.883 174.700 0.073 0.000 1.009 108 T CA -0.670 61.469 62.100 0.065 0.000 0.989 108 T CB 1.820 70.762 68.868 0.122 0.000 1.004 108 T HN 0.678 nan 8.240 nan 0.000 0.455 109 L N 3.795 125.042 121.223 0.041 0.000 2.264 109 L HA 0.592 4.932 4.340 0.000 0.000 0.289 109 L C -1.088 175.827 176.870 0.074 0.000 1.044 109 L CA -0.601 54.258 54.840 0.031 0.000 0.807 109 L CB 0.995 43.044 42.059 -0.016 0.000 1.192 109 L HN 0.438 nan 8.230 nan 0.000 0.425 110 V N 3.610 123.608 119.914 0.139 0.000 2.349 110 V HA 0.275 4.395 4.120 0.000 0.000 0.284 110 V C 0.107 176.264 176.094 0.106 0.000 1.014 110 V CA -0.512 61.870 62.300 0.136 0.000 0.826 110 V CB 1.488 33.439 31.823 0.214 0.000 1.009 110 V HN 0.736 nan 8.190 nan 0.000 0.431 111 T N 4.648 119.236 114.554 0.056 0.000 2.781 111 T HA 0.362 4.712 4.350 0.000 0.000 0.305 111 T C 0.016 174.778 174.700 0.102 0.000 1.001 111 T CA -0.194 61.945 62.100 0.064 0.000 0.950 111 T CB 1.067 69.918 68.868 -0.028 0.000 0.955 111 T HN 0.339 nan 8.240 nan 0.000 0.471 112 V N 4.034 124.023 119.914 0.126 0.000 2.389 112 V HA 0.621 4.741 4.120 0.000 0.000 0.264 112 V C 0.358 176.546 176.094 0.156 0.000 1.049 112 V CA -0.041 62.332 62.300 0.121 0.000 0.932 112 V CB 0.787 32.670 31.823 0.101 0.000 1.011 112 V HN 0.895 nan 8.190 nan 0.000 0.475 113 S N 3.192 118.994 115.700 0.170 0.000 2.565 113 S HA 0.380 4.850 4.470 0.000 0.000 0.274 113 S C 0.243 174.923 174.600 0.133 0.000 1.144 113 S CA -0.419 57.888 58.200 0.178 0.000 0.849 113 S CB 2.084 65.489 63.200 0.342 0.000 1.103 113 S HN 0.195 nan 8.310 nan 0.000 0.455 114 V N 2.256 122.208 119.914 0.064 0.000 2.871 114 V HA 0.219 4.339 4.120 0.000 0.000 0.256 114 V C 1.527 177.636 176.094 0.026 0.000 1.082 114 V CA 1.402 63.723 62.300 0.036 0.000 1.105 114 V CB -0.847 30.977 31.823 0.003 0.000 0.713 114 V HN 0.922 nan 8.190 nan 0.000 0.473 115 A N 1.055 123.859 122.820 -0.026 0.000 2.524 115 A HA 0.464 4.784 4.320 0.000 0.000 0.250 115 A C 0.609 178.267 177.584 0.123 0.000 1.078 115 A CA 0.520 52.484 52.037 -0.120 0.000 0.761 115 A CB -0.375 18.215 19.000 -0.683 0.000 1.012 115 A HN 0.478 nan 8.150 nan 0.000 0.500 116 K N 2.117 122.578 120.400 0.102 0.000 2.168 116 K HA 0.535 4.855 4.320 0.000 0.000 0.258 116 K C 0.471 177.235 176.600 0.274 0.000 1.010 116 K CA 0.182 56.569 56.287 0.165 0.000 0.929 116 K CB -0.167 32.391 32.500 0.096 0.000 0.998 116 K HN 0.837 nan 8.250 nan 0.000 0.479 117 T N 2.132 116.835 114.554 0.249 0.000 2.932 117 T HA 0.389 4.739 4.350 0.000 0.000 0.312 117 T C 0.007 174.862 174.700 0.259 0.000 1.071 117 T CA 0.499 62.770 62.100 0.285 0.000 1.128 117 T CB 0.196 69.175 68.868 0.185 0.000 0.984 117 T HN 0.723 nan 8.240 nan 0.000 0.549 118 T N 2.583 117.329 114.554 0.320 0.000 3.237 118 T HA 0.427 4.777 4.350 0.000 0.000 0.319 118 T C -3.030 171.799 174.700 0.215 0.000 1.037 118 T CA -1.480 60.755 62.100 0.227 0.000 1.048 118 T CB 1.882 70.861 68.868 0.184 0.000 1.081 118 T HN 0.302 nan 8.240 nan 0.000 0.455 119 P HA 0.301 nan 4.420 nan 0.000 0.275 119 P C -2.496 174.794 177.300 -0.016 0.000 1.228 119 P CA -1.329 61.813 63.100 0.071 0.000 0.786 119 P CB 0.210 31.973 31.700 0.106 0.000 0.927 120 P HA 0.137 nan 4.420 nan 0.000 0.277 120 P C -0.652 176.593 177.300 -0.091 0.000 1.276 120 P CA -0.231 62.844 63.100 -0.042 0.000 0.788 120 P CB 0.598 32.167 31.700 -0.220 0.000 1.114 121 S N -0.471 115.150 115.700 -0.132 0.000 2.605 121 S HA 0.370 4.840 4.470 0.000 0.000 0.308 121 S C -0.424 173.878 174.600 -0.496 0.000 1.113 121 S CA -0.686 57.321 58.200 -0.322 0.000 1.049 121 S CB 1.075 64.068 63.200 -0.345 0.000 1.001 121 S HN 0.454 nan 8.310 nan 0.000 0.480 122 V N 4.585 124.226 119.914 -0.455 0.000 2.435 122 V HA 0.700 4.820 4.120 0.000 0.000 0.290 122 V C -1.914 173.942 176.094 -0.396 0.000 1.030 122 V CA -0.336 61.752 62.300 -0.352 0.000 0.881 122 V CB 0.640 32.349 31.823 -0.189 0.000 0.983 122 V HN 0.764 nan 8.190 nan 0.000 0.445 123 Y N 7.085 127.398 120.300 0.022 0.000 2.352 123 Y HA 0.666 5.216 4.550 0.000 0.000 0.339 123 Y C -2.214 173.711 175.900 0.043 0.000 0.992 123 Y CA -2.883 55.235 58.100 0.030 0.000 1.100 123 Y CB 2.020 40.502 38.460 0.035 0.000 1.192 123 Y HN 0.536 nan 8.280 nan 0.000 0.458 124 P HA 0.244 nan 4.420 nan 0.000 0.285 124 P C -0.958 176.438 177.300 0.160 0.000 1.259 124 P CA -0.217 62.978 63.100 0.158 0.000 0.794 124 P CB 1.454 33.228 31.700 0.124 0.000 0.940 125 L N 2.925 124.252 121.223 0.173 0.000 2.272 125 L HA 0.538 4.878 4.340 0.000 0.000 0.284 125 L C 0.684 177.622 176.870 0.113 0.000 1.045 125 L CA -0.634 54.286 54.840 0.133 0.000 0.842 125 L CB 0.891 43.031 42.059 0.135 0.000 1.224 125 L HN 0.384 nan 8.230 nan 0.000 0.430 126 A N 5.844 128.714 122.820 0.084 0.000 2.312 126 A HA 0.860 5.180 4.320 0.000 0.000 0.326 126 A C -2.205 175.405 177.584 0.044 0.000 1.172 126 A CA -1.280 50.795 52.037 0.064 0.000 0.821 126 A CB 0.555 19.590 19.000 0.059 0.000 1.166 126 A HN 0.461 nan 8.150 nan 0.000 0.493 127 P HA 0.295 nan 4.420 nan 0.000 0.274 127 P C 0.142 177.453 177.300 0.018 0.000 1.246 127 P CA -0.029 63.085 63.100 0.022 0.000 0.795 127 P CB 0.758 32.468 31.700 0.016 0.000 1.006 128 G N 0.456 109.263 108.800 0.012 0.000 2.391 128 G HA2 0.178 4.138 3.960 0.000 0.000 0.305 128 G HA3 0.178 4.138 3.960 0.000 0.000 0.305 128 G C 0.331 175.236 174.900 0.008 0.000 1.072 128 G CA -0.410 44.696 45.100 0.009 0.000 1.016 128 G HN 0.442 nan 8.290 nan 0.000 0.418 129 S N 0.676 116.381 115.700 0.008 0.000 3.319 129 S HA 0.027 4.498 4.470 0.000 0.000 0.162 129 S C 1.026 175.629 174.600 0.005 0.000 0.377 129 S CA 0.649 58.854 58.200 0.007 0.000 1.633 129 S CB -0.745 62.459 63.200 0.007 0.000 0.852 129 S HN 1.041 nan 8.310 nan 0.000 0.354 130 A N 1.668 124.490 122.820 0.005 0.000 2.337 130 A HA 0.827 5.147 4.320 0.000 0.000 0.331 130 A C 0.603 178.188 177.584 0.003 0.000 1.137 130 A CA -0.447 51.592 52.037 0.003 0.000 0.807 130 A CB 0.664 19.665 19.000 0.002 0.000 1.250 130 A HN 1.032 nan 8.150 nan 0.000 0.468 131 A N 2.265 125.086 122.820 0.002 0.000 3.077 131 A HA 0.091 4.411 4.320 0.000 0.000 0.295 131 A C 0.871 178.456 177.584 0.001 0.000 1.844 131 A CA 0.860 52.898 52.037 0.001 0.000 1.214 131 A CB -0.604 18.397 19.000 0.001 0.000 0.846 131 A HN 0.818 nan 8.150 nan 0.000 0.559 132 Q N 1.680 121.480 119.800 0.001 0.000 2.296 132 Q HA 0.060 4.400 4.340 0.000 0.000 0.273 132 Q C -0.180 175.819 176.000 -0.001 0.000 0.900 132 Q CA 0.491 56.294 55.803 0.000 0.000 0.993 132 Q CB -1.101 27.637 28.738 0.001 0.000 1.132 132 Q HN 0.580 nan 8.270 nan 0.000 0.439 133 T N -1.187 113.366 114.554 -0.001 0.000 3.316 133 T HA 0.341 4.691 4.350 0.000 0.000 0.253 133 T C -0.424 174.275 174.700 -0.002 0.000 0.995 133 T CA -0.663 61.436 62.100 -0.001 0.000 1.031 133 T CB -0.482 68.386 68.868 -0.000 0.000 1.125 133 T HN 0.294 nan 8.240 nan 0.000 0.539 134 N N -0.246 118.453 118.700 -0.003 0.000 2.249 134 N HA 0.395 5.135 4.740 0.000 0.000 0.296 134 N C 0.856 176.363 175.510 -0.005 0.000 1.051 134 N CA -0.348 52.701 53.050 -0.003 0.000 0.815 134 N CB 1.937 40.422 38.487 -0.002 0.000 1.487 134 N HN -0.050 nan 8.380 nan 0.000 0.475 135 S N 1.555 117.252 115.700 -0.005 0.000 2.337 135 S HA -0.308 4.162 4.470 0.000 0.000 0.399 135 S C 0.476 175.070 174.600 -0.010 0.000 1.134 135 S CA 1.898 60.094 58.200 -0.007 0.000 2.090 135 S CB -0.681 62.516 63.200 -0.006 0.000 1.665 135 S HN 0.743 nan 8.310 nan 0.000 0.502 136 M N -0.146 119.447 119.600 -0.011 0.000 2.456 136 M HA 0.623 5.103 4.480 0.000 0.000 0.324 136 M C -0.408 175.882 176.300 -0.017 0.000 1.124 136 M CA -0.125 55.166 55.300 -0.016 0.000 0.959 136 M CB 2.163 34.752 32.600 -0.017 0.000 1.692 136 M HN 0.219 nan 8.290 nan 0.000 0.444 141 L N 2.127 123.287 121.223 -0.104 0.000 2.416 141 L HA 0.942 5.282 4.340 0.000 0.000 0.262 141 L C 1.011 177.870 176.870 -0.017 0.000 1.093 141 L CA 0.075 54.872 54.840 -0.072 0.000 0.801 141 L CB 1.234 43.206 42.059 -0.146 0.000 1.191 141 L HN 0.873 nan 8.230 nan 0.000 0.459 142 G N -0.413 108.479 108.800 0.154 0.000 2.690 142 G HA2 0.538 4.498 3.960 0.000 0.000 0.291 142 G HA3 0.538 4.498 3.960 0.000 0.000 0.291 142 G C -2.033 173.124 174.900 0.428 0.000 1.403 142 G CA -0.263 45.014 45.100 0.295 0.000 0.864 142 G HN 0.625 nan 8.290 nan 0.000 0.480 143 c N 1.492 120.348 118.600 0.426 0.000 2.608 143 c HA 0.716 5.286 4.570 0.000 0.000 0.325 143 c C -0.748 173.462 174.090 0.200 0.000 1.147 143 c CA -0.733 55.752 56.329 0.260 0.000 1.359 143 c CB 0.666 43.232 42.510 0.093 0.000 1.912 143 c HN 0.748 nan 8.230 nan 0.000 0.466 144 L N 7.274 128.601 121.223 0.173 0.000 2.318 144 L HA 0.633 4.973 4.340 0.000 0.000 0.277 144 L C -1.011 175.949 176.870 0.150 0.000 1.008 144 L CA -0.118 54.831 54.840 0.181 0.000 0.846 144 L CB 1.247 43.434 42.059 0.213 0.000 1.220 144 L HN 0.499 nan 8.230 nan 0.000 0.423 145 V N 6.028 126.011 119.914 0.115 0.000 2.364 145 V HA 0.432 4.552 4.120 0.000 0.000 0.272 145 V C -0.104 176.107 176.094 0.196 0.000 1.036 145 V CA -0.389 61.948 62.300 0.062 0.000 0.880 145 V CB 1.469 33.277 31.823 -0.024 0.000 0.991 145 V HN 0.854 nan 8.190 nan 0.000 0.460 146 K N 2.772 123.278 120.400 0.177 0.000 2.532 146 K HA 0.816 5.136 4.320 0.000 0.000 0.265 146 K C 0.166 176.886 176.600 0.200 0.000 0.948 146 K CA -0.239 56.194 56.287 0.243 0.000 0.842 146 K CB 2.002 34.629 32.500 0.213 0.000 1.392 146 K HN 0.903 nan 8.250 nan 0.000 0.436 147 G N 0.524 109.415 108.800 0.151 0.000 2.130 147 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 147 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 147 G C -0.742 174.232 174.900 0.123 0.000 0.999 147 G CA 0.477 45.635 45.100 0.097 0.000 0.686 147 G HN 0.912 nan 8.290 nan 0.000 0.515 148 Y N -1.474 118.859 120.300 0.055 0.000 2.528 148 Y HA 0.883 5.433 4.550 0.000 0.000 0.335 148 Y C -0.570 175.488 175.900 0.263 0.000 1.093 148 Y CA -3.110 54.989 58.100 -0.000 0.000 1.134 148 Y CB 1.540 39.804 38.460 -0.326 0.000 1.253 148 Y HN 0.446 nan 8.280 nan 0.000 0.478 149 F N 3.689 123.735 119.950 0.159 0.000 2.672 149 F HA 0.607 5.134 4.527 0.000 0.000 0.311 149 F C -2.936 173.084 175.800 0.366 0.000 1.113 149 F CA -1.886 56.258 58.000 0.239 0.000 0.996 149 F CB 2.360 41.463 39.000 0.171 0.000 1.286 149 F HN 0.471 nan 8.300 nan 0.000 0.441 150 P HA 0.262 nan 4.420 nan 0.000 0.344 150 P C -1.090 176.094 177.300 -0.194 0.000 1.282 150 P CA -0.154 62.466 63.100 -0.800 0.000 0.769 150 P CB 1.205 32.352 31.700 -0.922 0.000 1.561 151 E N 0.096 120.102 120.200 -0.323 0.000 2.318 151 E HA 0.381 4.731 4.350 0.000 0.000 0.265 151 E C -1.781 174.767 176.600 -0.087 0.000 1.069 151 E CA -1.156 55.135 56.400 -0.182 0.000 0.893 151 E CB 0.264 29.807 29.700 -0.261 0.000 1.076 151 E HN 0.430 nan 8.360 nan 0.000 0.414 152 P HA 0.387 nan 4.420 nan 0.000 0.292 152 P C -0.866 176.430 177.300 -0.006 0.000 1.311 152 P CA -0.638 62.449 63.100 -0.022 0.000 0.995 152 P CB 1.958 33.634 31.700 -0.039 0.000 1.387 153 V N -0.227 119.643 119.914 -0.074 0.000 3.193 153 V HA 0.649 4.769 4.120 0.000 0.000 0.320 153 V C -0.364 175.659 176.094 -0.118 0.000 1.112 153 V CA -0.240 61.950 62.300 -0.182 0.000 1.026 153 V CB 2.016 33.522 31.823 -0.528 0.000 1.128 153 V HN 0.758 nan 8.190 nan 0.000 0.452 154 T N 1.395 115.871 114.554 -0.129 0.000 2.971 154 T HA 0.653 5.004 4.350 0.000 0.000 0.304 154 T C -1.009 173.613 174.700 -0.131 0.000 1.038 154 T CA -0.249 61.791 62.100 -0.100 0.000 1.007 154 T CB 1.628 70.448 68.868 -0.080 0.000 1.055 154 T HN 0.462 nan 8.240 nan 0.000 0.451 164 S N -0.180 115.537 115.700 0.029 0.000 3.783 164 S HA -0.130 4.340 4.470 0.000 0.000 0.360 164 S C 1.227 175.838 174.600 0.017 0.000 1.006 164 S CA 1.496 59.700 58.200 0.006 0.000 1.115 164 S CB -1.509 61.693 63.200 0.003 0.000 0.893 164 S HN 1.053 nan 8.310 nan 0.000 0.475 165 G N -0.641 108.179 108.800 0.033 0.000 2.184 165 G HA2 -0.377 3.583 3.960 0.000 0.000 0.264 165 G HA3 -0.377 3.583 3.960 0.000 0.000 0.264 165 G C 0.895 175.820 174.900 0.042 0.000 0.975 165 G CA 0.897 46.018 45.100 0.036 0.000 0.642 165 G HN 0.860 nan 8.290 nan 0.000 0.536 166 S N -0.688 115.041 115.700 0.049 0.000 2.395 166 S HA 0.231 4.701 4.470 0.000 0.000 0.225 166 S C 1.174 175.800 174.600 0.043 0.000 1.027 166 S CA 0.231 58.454 58.200 0.038 0.000 0.965 166 S CB 0.054 63.275 63.200 0.034 0.000 0.812 166 S HN 0.431 nan 8.310 nan 0.000 0.482 167 L N 2.152 123.421 121.223 0.077 0.000 2.363 167 L HA 0.181 4.521 4.340 0.000 0.000 0.286 167 L C 0.612 177.515 176.870 0.054 0.000 1.106 167 L CA -0.306 54.572 54.840 0.063 0.000 0.859 167 L CB 0.769 42.894 42.059 0.110 0.000 1.223 167 L HN 0.201 nan 8.230 nan 0.000 0.446 168 S N 0.145 115.849 115.700 0.008 0.000 2.541 168 S HA 0.073 4.543 4.470 0.000 0.000 0.219 168 S C 0.653 175.220 174.600 -0.056 0.000 1.025 168 S CA -0.181 58.013 58.200 -0.009 0.000 0.917 168 S CB 0.362 63.555 63.200 -0.012 0.000 0.859 168 S HN 0.609 nan 8.310 nan 0.000 0.584 169 S N 1.601 117.262 115.700 -0.064 0.000 2.525 169 S HA 0.508 4.978 4.470 0.000 0.000 0.285 169 S C 0.596 175.116 174.600 -0.132 0.000 1.283 169 S CA 0.297 58.442 58.200 -0.091 0.000 1.072 169 S CB 0.114 63.276 63.200 -0.064 0.000 0.867 169 S HN 0.869 nan 8.310 nan 0.000 0.492 173 H N 0.860 119.895 119.070 -0.058 0.000 2.924 173 H HA 0.638 5.194 4.556 0.000 0.000 0.333 173 H C -0.530 174.660 175.328 -0.230 0.000 0.979 173 H CA -0.408 55.495 56.048 -0.242 0.000 1.326 173 H CB 1.979 31.443 29.762 -0.497 0.000 1.600 173 H HN 0.557 nan 8.280 nan 0.000 0.520 174 T N 4.445 118.961 114.554 -0.063 0.000 2.743 174 T HA 0.289 4.639 4.350 0.000 0.000 0.292 174 T C -0.244 174.425 174.700 -0.052 0.000 0.972 174 T CA -0.607 61.528 62.100 0.057 0.000 0.967 174 T CB -0.093 68.829 68.868 0.090 0.000 0.926 174 T HN 0.222 nan 8.240 nan 0.000 0.459 175 F N 3.734 123.769 119.950 0.141 0.000 2.399 175 F HA 0.387 4.914 4.527 0.000 0.000 0.342 175 F C -1.751 174.115 175.800 0.110 0.000 1.106 175 F CA -2.637 55.430 58.000 0.112 0.000 1.196 175 F CB -0.162 38.896 39.000 0.097 0.000 1.163 175 F HN 0.322 nan 8.300 nan 0.000 0.547 176 P HA 0.116 nan 4.420 nan 0.000 0.266 176 P C -0.649 176.781 177.300 0.217 0.000 1.195 176 P CA -0.075 63.140 63.100 0.193 0.000 0.768 176 P CB 0.477 32.271 31.700 0.156 0.000 0.838 177 A N 2.865 125.817 122.820 0.221 0.000 2.386 177 A HA 0.460 4.780 4.320 0.000 0.000 0.246 177 A C -0.339 177.424 177.584 0.299 0.000 1.089 177 A CA 0.111 52.322 52.037 0.289 0.000 0.790 177 A CB 0.173 19.365 19.000 0.320 0.000 1.042 177 A HN 0.384 nan 8.150 nan 0.000 0.497 178 V N 1.362 121.448 119.914 0.286 0.000 2.817 178 V HA 0.272 4.392 4.120 0.000 0.000 0.303 178 V C -0.131 175.913 176.094 -0.084 0.000 1.151 178 V CA -0.581 61.795 62.300 0.127 0.000 0.929 178 V CB 1.521 33.387 31.823 0.072 0.000 1.030 178 V HN 0.855 nan 8.190 nan 0.000 0.427 179 L N 3.219 124.277 121.223 -0.274 0.000 2.464 179 L HA 0.462 4.802 4.340 0.000 0.000 0.264 179 L C -0.021 176.700 176.870 -0.248 0.000 1.199 179 L CA 0.202 54.756 54.840 -0.477 0.000 0.818 179 L CB 0.932 42.725 42.059 -0.444 0.000 1.102 179 L HN 0.737 nan 8.230 nan 0.000 0.473 180 Q N 1.781 121.431 119.800 -0.249 0.000 2.418 180 Q HA 0.241 4.581 4.340 0.000 0.000 0.240 180 Q C -0.548 175.358 176.000 -0.156 0.000 0.859 180 Q CA -0.280 55.433 55.803 -0.151 0.000 0.916 180 Q CB 2.100 30.777 28.738 -0.103 0.000 1.448 180 Q HN 0.880 nan 8.270 nan 0.000 0.439 185 L N 1.129 122.171 121.223 -0.302 0.000 2.362 185 L HA 0.565 4.905 4.340 0.000 0.000 0.271 185 L C -0.582 176.094 176.870 -0.323 0.000 1.002 185 L CA -0.946 53.770 54.840 -0.207 0.000 0.818 185 L CB 1.198 43.191 42.059 -0.110 0.000 1.298 185 L HN -0.077 nan 8.230 nan 0.000 0.420 186 Y N 0.369 120.478 120.300 -0.319 0.000 2.392 186 Y HA 0.525 5.076 4.550 0.000 0.000 0.323 186 Y C 0.451 176.184 175.900 -0.278 0.000 1.291 186 Y CA -0.271 57.595 58.100 -0.389 0.000 1.345 186 Y CB 1.879 39.897 38.460 -0.738 0.000 1.320 186 Y HN 0.398 nan 8.280 nan 0.000 0.518 187 T N 2.777 117.396 114.554 0.108 0.000 2.993 187 T HA 0.562 4.912 4.350 0.000 0.000 0.312 187 T C -1.638 173.212 174.700 0.251 0.000 1.115 187 T CA -0.675 61.532 62.100 0.180 0.000 1.027 187 T CB 1.300 70.231 68.868 0.105 0.000 1.116 187 T HN 0.593 nan 8.240 nan 0.000 0.464 188 L N 2.047 123.447 121.223 0.295 0.000 2.491 188 L HA 0.938 5.278 4.340 0.000 0.000 0.254 188 L C -1.456 175.549 176.870 0.225 0.000 1.048 188 L CA -0.479 54.524 54.840 0.271 0.000 0.855 188 L CB 2.176 44.421 42.059 0.311 0.000 1.466 188 L HN 0.850 nan 8.230 nan 0.000 0.409 189 S N 0.645 116.495 115.700 0.251 0.000 2.543 189 S HA 0.665 5.135 4.470 0.000 0.000 0.274 189 S C -1.238 173.600 174.600 0.398 0.000 1.149 189 S CA -0.640 57.716 58.200 0.259 0.000 0.866 189 S CB 1.522 64.835 63.200 0.188 0.000 1.111 189 S HN 0.768 nan 8.310 nan 0.000 0.457 190 S N 0.963 116.902 115.700 0.398 0.000 2.536 190 S HA 0.865 5.335 4.470 0.000 0.000 0.287 190 S C -0.593 174.382 174.600 0.624 0.000 1.101 190 S CA -0.189 58.323 58.200 0.518 0.000 0.950 190 S CB 1.439 64.914 63.200 0.457 0.000 1.056 190 S HN 1.534 nan 8.310 nan 0.000 0.481 191 S N 2.333 118.343 115.700 0.517 0.000 2.607 191 S HA 0.883 5.353 4.470 0.000 0.000 0.303 191 S C -0.901 173.658 174.600 -0.069 0.000 1.086 191 S CA -0.710 57.655 58.200 0.275 0.000 0.995 191 S CB 1.570 64.971 63.200 0.335 0.000 1.084 191 S HN 1.123 nan 8.310 nan 0.000 0.507 192 V N 1.017 120.696 119.914 -0.392 0.000 2.932 192 V HA 0.671 4.791 4.120 0.000 0.000 0.307 192 V C -1.208 174.688 176.094 -0.330 0.000 1.147 192 V CA -0.243 61.706 62.300 -0.584 0.000 0.951 192 V CB 2.339 33.363 31.823 -1.331 0.000 1.031 192 V HN 1.103 nan 8.190 nan 0.000 0.426 193 T N 6.139 120.564 114.554 -0.215 0.000 2.947 193 T HA 0.483 4.833 4.350 0.000 0.000 0.337 193 T C -0.354 174.271 174.700 -0.125 0.000 1.139 193 T CA -0.137 61.889 62.100 -0.123 0.000 0.992 193 T CB 0.675 69.516 68.868 -0.045 0.000 1.043 193 T HN 1.049 nan 8.240 nan 0.000 0.498 194 V N 2.371 122.210 119.914 -0.126 0.000 2.612 194 V HA 0.750 4.870 4.120 0.000 0.000 0.301 194 V C -2.568 173.491 176.094 -0.058 0.000 1.046 194 V CA -3.006 59.239 62.300 -0.093 0.000 0.946 194 V CB 1.183 32.950 31.823 -0.093 0.000 1.003 194 V HN 0.367 nan 8.190 nan 0.000 0.459 195 P HA 0.068 nan 4.420 nan 0.000 0.271 195 P C 0.956 178.242 177.300 -0.023 0.000 1.233 195 P CA 0.187 63.270 63.100 -0.028 0.000 0.789 195 P CB 0.856 32.543 31.700 -0.022 0.000 0.951 196 S N 0.867 116.557 115.700 -0.016 0.000 2.383 196 S HA -0.078 4.392 4.470 0.000 0.000 0.229 196 S C 0.903 175.498 174.600 -0.008 0.000 1.030 196 S CA 1.121 59.314 58.200 -0.011 0.000 1.002 196 S CB -0.644 62.551 63.200 -0.008 0.000 0.829 196 S HN 0.608 nan 8.310 nan 0.000 0.467 204 S N -0.735 114.971 115.700 0.011 0.000 2.503 204 S HA 0.231 4.701 4.470 0.000 0.000 0.215 204 S C 0.623 175.231 174.600 0.012 0.000 1.003 204 S CA 0.264 58.470 58.200 0.010 0.000 0.910 204 S CB 0.847 64.051 63.200 0.007 0.000 0.790 204 S HN 0.365 nan 8.310 nan 0.000 0.514 205 E N 0.729 120.938 120.200 0.015 0.000 2.393 205 E HA 0.599 4.949 4.350 0.000 0.000 0.265 205 E C -1.298 175.319 176.600 0.028 0.000 0.941 205 E CA -0.540 55.871 56.400 0.019 0.000 0.801 205 E CB 1.856 31.566 29.700 0.016 0.000 1.313 205 E HN 0.039 nan 8.360 nan 0.000 0.435 206 T N 0.600 115.174 114.554 0.035 0.000 2.756 206 T HA 0.466 4.816 4.350 0.000 0.000 0.290 206 T C -0.867 173.874 174.700 0.070 0.000 0.985 206 T CA -0.515 61.613 62.100 0.048 0.000 0.955 206 T CB 0.499 69.392 68.868 0.042 0.000 0.930 206 T HN 0.098 nan 8.240 nan 0.000 0.451 207 V N 3.736 123.704 119.914 0.091 0.000 2.370 207 V HA 0.691 4.811 4.120 0.000 0.000 0.283 207 V C 0.339 176.562 176.094 0.216 0.000 1.023 207 V CA -0.481 61.910 62.300 0.151 0.000 0.857 207 V CB 1.680 33.574 31.823 0.118 0.000 0.985 207 V HN 0.936 nan 8.190 nan 0.000 0.443 208 T N 4.220 118.930 114.554 0.259 0.000 2.912 208 T HA 0.333 4.683 4.350 0.000 0.000 0.299 208 T C -0.787 173.958 174.700 0.075 0.000 1.052 208 T CA -0.442 61.764 62.100 0.177 0.000 0.996 208 T CB 1.184 70.093 68.868 0.069 0.000 1.070 208 T HN 0.884 nan 8.240 nan 0.000 0.465 209 c N 5.622 124.110 118.600 -0.187 0.000 2.325 209 c HA 0.762 5.332 4.570 0.000 0.000 0.347 209 c C -0.456 173.371 174.090 -0.438 0.000 1.263 209 c CA -0.586 55.284 56.329 -0.765 0.000 1.806 209 c CB -1.819 40.207 42.510 -0.807 0.000 2.405 209 c HN 0.907 nan 8.230 nan 0.000 0.537 210 N N 4.037 122.468 118.700 -0.448 0.000 2.407 210 N HA 0.557 5.297 4.740 0.000 0.000 0.277 210 N C -0.989 174.363 175.510 -0.263 0.000 0.995 210 N CA -0.547 52.344 53.050 -0.265 0.000 0.903 210 N CB 1.971 40.352 38.487 -0.177 0.000 1.218 210 N HN 0.606 nan 8.380 nan 0.000 0.487 211 V N 0.837 120.626 119.914 -0.209 0.000 2.531 211 V HA 0.885 5.005 4.120 0.000 0.000 0.301 211 V C -1.051 174.957 176.094 -0.144 0.000 1.034 211 V CA -0.661 61.523 62.300 -0.193 0.000 0.865 211 V CB 1.067 32.759 31.823 -0.218 0.000 0.995 211 V HN 0.828 nan 8.190 nan 0.000 0.424 212 A N 5.525 128.270 122.820 -0.124 0.000 2.303 212 A HA 0.645 4.965 4.320 0.000 0.000 0.320 212 A C -0.648 176.902 177.584 -0.057 0.000 1.192 212 A CA -0.523 51.464 52.037 -0.083 0.000 0.821 212 A CB 0.578 19.533 19.000 -0.075 0.000 1.188 212 A HN 1.150 nan 8.150 nan 0.000 0.492 213 H N 4.856 123.831 119.070 -0.158 0.000 2.718 213 H HA 0.310 4.866 4.556 0.000 0.000 0.295 213 H C -2.335 172.935 175.328 -0.098 0.000 1.051 213 H CA -1.938 54.011 56.048 -0.165 0.000 1.260 213 H CB 1.713 31.363 29.762 -0.185 0.000 1.403 213 H HN 0.365 nan 8.280 nan 0.000 0.488 214 P HA -0.115 nan 4.420 nan 0.000 0.216 214 P C 1.453 178.549 177.300 -0.340 0.000 1.153 214 P CA 1.798 64.755 63.100 -0.237 0.000 0.848 214 P CB 0.140 31.742 31.700 -0.163 0.000 0.787 215 A N -0.098 122.389 122.820 -0.556 0.000 2.093 215 A HA -0.195 4.125 4.320 0.000 0.000 0.222 215 A C 1.925 179.328 177.584 -0.302 0.000 1.162 215 A CA 2.318 54.093 52.037 -0.438 0.000 0.655 215 A CB -1.290 17.454 19.000 -0.426 0.000 0.805 215 A HN 0.379 nan 8.150 nan 0.000 0.461 216 S N -3.041 112.457 115.700 -0.336 0.000 2.749 216 S HA 0.353 4.823 4.470 0.000 0.000 0.246 216 S C 0.416 174.996 174.600 -0.032 0.000 1.023 216 S CA 0.640 58.806 58.200 -0.058 0.000 1.012 216 S CB -0.206 63.082 63.200 0.147 0.000 0.942 216 S HN 0.672 nan 8.310 nan 0.000 0.531 217 S N 1.178 116.829 115.700 -0.081 0.000 3.559 217 S HA -0.131 4.339 4.470 0.000 0.000 0.369 217 S C -0.023 174.564 174.600 -0.022 0.000 0.987 217 S CA 1.069 59.239 58.200 -0.050 0.000 1.187 217 S CB -1.918 61.260 63.200 -0.036 0.000 0.914 217 S HN 0.784 nan 8.310 nan 0.000 0.480 218 T N 1.908 116.458 114.554 -0.007 0.000 2.824 218 T HA 0.527 4.877 4.350 0.000 0.000 0.282 218 T C -0.183 174.513 174.700 -0.007 0.000 0.993 218 T CA -0.606 61.502 62.100 0.013 0.000 0.967 218 T CB 1.521 70.428 68.868 0.065 0.000 0.960 218 T HN 0.176 nan 8.240 nan 0.000 0.441 219 K N 1.597 121.980 120.400 -0.028 0.000 2.426 219 K HA 0.789 5.109 4.320 0.000 0.000 0.251 219 K C -1.501 175.064 176.600 -0.057 0.000 0.941 219 K CA -0.951 55.306 56.287 -0.050 0.000 0.808 219 K CB 2.836 35.306 32.500 -0.050 0.000 1.265 219 K HN 0.377 nan 8.250 nan 0.000 0.432 220 V N 1.289 121.154 119.914 -0.081 0.000 2.808 220 V HA 0.442 4.562 4.120 0.000 0.000 0.308 220 V C -1.944 174.090 176.094 -0.100 0.000 1.099 220 V CA -0.520 61.728 62.300 -0.085 0.000 0.920 220 V CB 2.121 33.885 31.823 -0.098 0.000 1.014 220 V HN 0.734 nan 8.190 nan 0.000 0.425 221 D N 4.537 124.889 120.400 -0.079 0.000 2.375 221 D HA 0.641 5.281 4.640 0.000 0.000 0.247 221 D C -0.909 175.353 176.300 -0.062 0.000 1.061 221 D CA -0.273 53.680 54.000 -0.079 0.000 0.834 221 D CB 1.536 42.305 40.800 -0.053 0.000 1.247 221 D HN 0.488 nan 8.370 nan 0.000 0.489 222 K N 2.313 122.673 120.400 -0.067 0.000 2.507 222 K HA 0.282 4.602 4.320 0.000 0.000 0.252 222 K C -0.636 175.965 176.600 0.003 0.000 0.943 222 K CA -0.799 55.470 56.287 -0.029 0.000 0.808 222 K CB 2.208 34.689 32.500 -0.032 0.000 1.142 222 K HN 0.204 nan 8.250 nan 0.000 0.426 223 K N 4.596 125.013 120.400 0.029 0.000 2.312 223 K HA 0.226 4.546 4.320 0.000 0.000 0.287 223 K C 0.428 177.077 176.600 0.082 0.000 1.062 223 K CA -0.448 55.873 56.287 0.056 0.000 0.934 223 K CB 0.463 32.990 32.500 0.044 0.000 1.027 223 K HN 0.475 nan 8.250 nan 0.000 0.478 228 P HA 0.277 nan 4.420 nan 0.000 0.269 228 P C -0.410 176.908 177.300 0.030 0.000 1.205 228 P CA -0.079 63.040 63.100 0.031 0.000 0.780 228 P CB 0.358 32.072 31.700 0.025 0.000 0.858 229 R N 2.159 122.674 120.500 0.026 0.000 2.459 229 R HA 0.169 4.509 4.340 0.000 0.000 0.281 229 R C 0.054 176.364 176.300 0.018 0.000 1.050 229 R CA -0.303 55.811 56.100 0.022 0.000 1.055 229 R CB 0.312 30.623 30.300 0.019 0.000 1.045 229 R HN 0.495 nan 8.270 nan 0.000 0.495 230 D N 2.576 122.986 120.400 0.016 0.000 2.340 230 D HA 0.123 4.763 4.640 0.000 0.000 0.251 230 D C 0.322 176.628 176.300 0.010 0.000 1.080 230 D CA -0.504 53.504 54.000 0.013 0.000 0.971 230 D CB 0.787 41.596 40.800 0.014 0.000 1.137 230 D HN 0.675 nan 8.370 nan 0.000 0.475 231 C N 0.000 119.306 119.300 0.009 0.000 2.653 231 C HA 0.000 4.460 4.460 0.000 0.000 0.325 231 C CA 0.000 59.022 59.018 0.007 0.000 1.963 231 C CB 0.000 27.744 27.740 0.007 0.000 2.134 231 C HN 0.000 nan 8.230 nan 0.000 0.568