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 1qun_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESAVKLXXX XXSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.852 174.900 -0.080 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.036 0.000 0.502 2 V N 1.106 120.891 119.914 -0.215 0.000 2.465 2 V HA 0.664 4.784 4.120 -0.000 0.000 0.279 2 V C 0.573 176.602 176.094 -0.108 0.000 1.045 2 V CA 0.346 62.542 62.300 -0.175 0.000 0.938 2 V CB 0.644 32.272 31.823 -0.324 0.000 0.986 2 V HN 1.413 nan 8.190 nan 0.000 0.467 3 A N 5.465 128.252 122.820 -0.055 0.000 2.414 3 A HA 0.827 5.147 4.320 -0.000 0.000 0.306 3 A C -0.857 176.715 177.584 -0.020 0.000 1.054 3 A CA -0.701 51.314 52.037 -0.037 0.000 0.724 3 A CB 1.161 20.148 19.000 -0.021 0.000 1.267 3 A HN 0.755 nan 8.150 nan 0.000 0.418 4 L N 1.541 122.752 121.223 -0.020 0.000 2.395 4 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 4 L C 1.539 178.406 176.870 -0.005 0.000 1.133 4 L CA -0.150 54.683 54.840 -0.012 0.000 0.812 4 L CB 1.152 43.198 42.059 -0.022 0.000 1.125 4 L HN 0.949 nan 8.230 nan 0.000 0.452 5 G N 1.357 110.157 108.800 0.000 0.000 3.210 5 G HA2 0.416 4.376 3.960 -0.000 0.000 0.220 5 G HA3 0.416 4.376 3.960 -0.000 0.000 0.220 5 G C 0.252 175.154 174.900 0.003 0.000 1.200 5 G CA 0.657 45.758 45.100 0.003 0.000 0.834 5 G HN 0.702 nan 8.290 nan 0.000 0.524 6 A N -1.282 121.537 122.820 -0.001 0.000 2.599 6 A HA 0.668 4.988 4.320 -0.000 0.000 0.290 6 A C 0.617 178.197 177.584 -0.007 0.000 1.101 6 A CA 0.337 52.375 52.037 0.003 0.000 0.674 6 A CB 0.466 19.466 19.000 -0.001 0.000 1.277 6 A HN 0.398 nan 8.150 nan 0.000 0.419 7 T N -1.755 112.797 114.554 -0.004 0.000 3.054 7 T HA 0.405 4.755 4.350 -0.000 0.000 0.255 7 T C 0.437 175.111 174.700 -0.045 0.000 1.035 7 T CA 0.330 62.423 62.100 -0.012 0.000 0.941 7 T CB -0.317 68.556 68.868 0.008 0.000 1.026 7 T HN 1.136 nan 8.240 nan 0.000 0.533 8 R N -0.673 119.790 120.500 -0.061 0.000 2.712 8 R HA 0.681 5.021 4.340 -0.000 0.000 0.272 8 R C -2.522 173.706 176.300 -0.120 0.000 1.032 8 R CA -0.786 55.235 56.100 -0.132 0.000 0.874 8 R CB 1.126 31.340 30.300 -0.144 0.000 1.256 8 R HN 0.029 nan 8.270 nan 0.000 0.468 9 V N 2.268 122.079 119.914 -0.172 0.000 2.531 9 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 9 V C -0.540 175.505 176.094 -0.081 0.000 1.034 9 V CA -0.986 61.245 62.300 -0.115 0.000 0.865 9 V CB 1.907 33.657 31.823 -0.121 0.000 0.995 9 V HN 0.545 nan 8.190 nan 0.000 0.424 10 I N 5.094 125.644 120.570 -0.033 0.000 2.312 10 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 10 I C -0.344 175.771 176.117 -0.003 0.000 1.031 10 I CA -0.512 60.801 61.300 0.023 0.000 1.293 10 I CB 0.424 38.423 38.000 -0.001 0.000 1.403 10 I HN 0.600 nan 8.210 nan 0.000 0.484 11 Y N 9.022 129.278 120.300 -0.073 0.000 2.454 11 Y HA 0.398 4.948 4.550 -0.000 0.000 0.345 11 Y C -2.113 173.729 175.900 -0.097 0.000 0.970 11 Y CA -2.284 55.766 58.100 -0.083 0.000 1.204 11 Y CB 1.171 39.542 38.460 -0.148 0.000 1.122 11 Y HN 0.431 nan 8.280 nan 0.000 0.514 12 P HA 0.158 nan 4.420 nan 0.000 0.282 12 P C -0.814 176.506 177.300 0.032 0.000 1.274 12 P CA -0.154 62.927 63.100 -0.030 0.000 0.770 12 P CB 0.887 32.547 31.700 -0.065 0.000 0.867 13 A N 3.647 126.354 122.820 -0.188 0.000 2.561 13 A HA 0.388 4.708 4.320 -0.000 0.000 0.234 13 A C 1.600 179.229 177.584 0.075 0.000 1.055 13 A CA 1.183 53.151 52.037 -0.115 0.000 0.756 13 A CB -1.191 17.674 19.000 -0.225 0.000 0.986 13 A HN 0.832 nan 8.150 nan 0.000 0.505 14 G N 0.453 109.355 108.800 0.170 0.000 2.475 14 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 14 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 14 G C 0.499 175.478 174.900 0.131 0.000 1.127 14 G CA 0.384 45.557 45.100 0.121 0.000 0.681 14 G HN 0.993 nan 8.290 nan 0.000 0.517 15 Q N 1.201 121.076 119.800 0.125 0.000 2.337 15 Q HA 0.341 4.681 4.340 -0.000 0.000 0.270 15 Q C 1.505 177.608 176.000 0.170 0.000 1.002 15 Q CA 0.072 55.913 55.803 0.064 0.000 0.888 15 Q CB 0.661 29.346 28.738 -0.088 0.000 1.222 15 Q HN 0.455 nan 8.270 nan 0.000 0.400 16 K N 1.820 122.289 120.400 0.115 0.000 2.366 16 K HA -0.084 4.236 4.320 -0.000 0.000 0.198 16 K C 0.054 176.759 176.600 0.174 0.000 1.044 16 K CA 0.809 57.187 56.287 0.152 0.000 0.973 16 K CB -0.009 32.543 32.500 0.088 0.000 0.767 16 K HN 0.686 nan 8.250 nan 0.000 0.475 17 Q N -1.053 118.783 119.800 0.061 0.000 2.468 17 Q HA 0.471 4.811 4.340 -0.000 0.000 0.263 17 Q C -1.594 174.316 176.000 -0.149 0.000 0.979 17 Q CA -0.767 55.053 55.803 0.028 0.000 0.932 17 Q CB 1.707 30.477 28.738 0.054 0.000 1.462 17 Q HN -0.159 nan 8.270 nan 0.000 0.403 18 V N 2.057 121.853 119.914 -0.197 0.000 2.581 18 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 18 V C -0.334 175.708 176.094 -0.086 0.000 1.041 18 V CA -0.673 61.486 62.300 -0.234 0.000 0.907 18 V CB 1.708 33.288 31.823 -0.405 0.000 0.994 18 V HN 0.756 nan 8.190 nan 0.000 0.442 19 Q N 3.072 122.827 119.800 -0.075 0.000 2.245 19 Q HA 0.696 5.036 4.340 -0.000 0.000 0.256 19 Q C -1.304 174.676 176.000 -0.033 0.000 0.942 19 Q CA -0.766 55.012 55.803 -0.042 0.000 0.896 19 Q CB 2.652 31.367 28.738 -0.039 0.000 1.272 19 Q HN 0.527 nan 8.270 nan 0.000 0.442 20 L N 1.001 122.214 121.223 -0.017 0.000 2.464 20 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 20 L C -1.477 175.394 176.870 0.002 0.000 0.965 20 L CA -0.363 54.470 54.840 -0.012 0.000 0.833 20 L CB 1.850 43.900 42.059 -0.014 0.000 1.296 20 L HN 0.699 nan 8.230 nan 0.000 0.405 21 A N 4.329 127.151 122.820 0.002 0.000 2.354 21 A HA 0.747 5.067 4.320 -0.000 0.000 0.269 21 A C -0.717 176.883 177.584 0.027 0.000 1.109 21 A CA -0.239 51.806 52.037 0.013 0.000 0.800 21 A CB 0.596 19.600 19.000 0.007 0.000 1.045 21 A HN 0.871 nan 8.150 nan 0.000 0.489 22 V N 0.584 120.529 119.914 0.052 0.000 2.823 22 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 22 V C -0.000 176.132 176.094 0.064 0.000 1.072 22 V CA -0.168 62.169 62.300 0.062 0.000 0.937 22 V CB 1.655 33.552 31.823 0.123 0.000 1.013 22 V HN 1.225 nan 8.190 nan 0.000 0.430 23 T N -0.273 114.305 114.554 0.041 0.000 2.991 23 T HA 0.488 4.838 4.350 -0.000 0.000 0.303 23 T C -0.947 173.779 174.700 0.044 0.000 1.015 23 T CA -0.572 61.557 62.100 0.049 0.000 1.007 23 T CB 1.595 70.484 68.868 0.036 0.000 1.034 23 T HN 0.782 nan 8.240 nan 0.000 0.446 24 N N 2.938 121.682 118.700 0.073 0.000 2.419 24 N HA 0.339 5.079 4.740 -0.000 0.000 0.264 24 N C 0.475 176.037 175.510 0.086 0.000 1.031 24 N CA -0.501 52.606 53.050 0.094 0.000 0.951 24 N CB 1.035 39.629 38.487 0.177 0.000 1.101 24 N HN 0.600 nan 8.380 nan 0.000 0.488 25 N N 1.504 120.248 118.700 0.074 0.000 2.424 25 N HA 0.004 4.744 4.740 -0.000 0.000 0.178 25 N C -0.996 174.557 175.510 0.072 0.000 1.060 25 N CA 0.453 53.540 53.050 0.062 0.000 0.901 25 N CB 0.162 38.677 38.487 0.046 0.000 0.979 25 N HN 0.613 nan 8.380 nan 0.000 0.451 26 D N 1.843 122.308 120.400 0.110 0.000 2.422 26 D HA 0.051 4.691 4.640 -0.000 0.000 0.227 26 D C 1.088 177.426 176.300 0.062 0.000 1.190 26 D CA -0.076 53.981 54.000 0.095 0.000 0.905 26 D CB 0.633 41.513 40.800 0.133 0.000 1.034 26 D HN 0.066 nan 8.370 nan 0.000 0.507 27 E N 1.318 121.543 120.200 0.041 0.000 2.197 27 E HA -0.238 4.112 4.350 -0.000 0.000 0.205 27 E C 0.453 177.059 176.600 0.010 0.000 1.029 27 E CA 1.143 57.559 56.400 0.026 0.000 0.828 27 E CB 0.022 29.735 29.700 0.021 0.000 0.737 27 E HN 0.328 nan 8.360 nan 0.000 0.464 28 N N -0.002 118.697 118.700 -0.001 0.000 2.282 28 N HA 0.113 4.853 4.740 -0.000 0.000 0.240 28 N C -0.961 174.513 175.510 -0.061 0.000 1.182 28 N CA 0.049 53.085 53.050 -0.023 0.000 0.874 28 N CB 1.042 39.519 38.487 -0.017 0.000 1.126 28 N HN -0.120 nan 8.380 nan 0.000 0.516 29 S N -0.696 114.951 115.700 -0.088 0.000 2.532 29 S HA 0.538 5.008 4.470 -0.000 0.000 0.301 29 S C -0.016 174.390 174.600 -0.324 0.000 1.083 29 S CA -0.481 57.577 58.200 -0.238 0.000 1.025 29 S CB 2.535 65.565 63.200 -0.283 0.000 1.056 29 S HN -0.066 nan 8.310 nan 0.000 0.494 30 T N 2.465 116.761 114.554 -0.429 0.000 2.823 30 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 30 T C -1.489 172.881 174.700 -0.550 0.000 0.998 30 T CA -0.228 61.680 62.100 -0.321 0.000 0.994 30 T CB 0.394 69.165 68.868 -0.162 0.000 0.960 30 T HN 0.483 nan 8.240 nan 0.000 0.448 31 Y N 1.362 121.636 120.300 -0.043 0.000 2.477 31 Y HA 0.515 5.065 4.550 -0.000 0.000 0.347 31 Y C -0.314 175.510 175.900 -0.126 0.000 0.981 31 Y CA -1.141 56.918 58.100 -0.069 0.000 1.033 31 Y CB 1.502 39.917 38.460 -0.076 0.000 1.245 31 Y HN 0.360 nan 8.280 nan 0.000 0.455 32 L N 4.605 125.865 121.223 0.062 0.000 2.260 32 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 32 L C -0.901 175.888 176.870 -0.136 0.000 1.057 32 L CA -0.550 54.249 54.840 -0.067 0.000 0.811 32 L CB 0.560 42.604 42.059 -0.025 0.000 1.184 32 L HN 0.501 nan 8.230 nan 0.000 0.429 33 I N 3.948 124.277 120.570 -0.402 0.000 2.312 33 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 33 I C -0.051 175.961 176.117 -0.174 0.000 1.031 33 I CA 0.201 61.270 61.300 -0.384 0.000 1.293 33 I CB 1.246 38.830 38.000 -0.692 0.000 1.403 33 I HN 0.541 nan 8.210 nan 0.000 0.484 34 Q N 4.783 124.593 119.800 0.017 0.000 2.365 34 Q HA 0.810 5.150 4.340 -0.000 0.000 0.269 34 Q C -1.051 175.116 176.000 0.278 0.000 1.061 34 Q CA -0.942 54.953 55.803 0.154 0.000 0.816 34 Q CB 2.333 31.170 28.738 0.165 0.000 1.325 34 Q HN 0.509 nan 8.270 nan 0.000 0.446 35 S N 1.323 117.220 115.700 0.330 0.000 2.540 35 S HA 0.780 5.250 4.470 -0.000 0.000 0.275 35 S C -1.656 173.205 174.600 0.435 0.000 1.123 35 S CA -0.904 57.466 58.200 0.283 0.000 0.907 35 S CB 0.935 64.231 63.200 0.160 0.000 1.081 35 S HN 0.705 nan 8.310 nan 0.000 0.476 36 W N 0.444 121.790 121.300 0.078 0.000 3.074 36 W HA 0.804 5.464 4.660 -0.000 0.000 0.332 36 W C -2.447 174.138 176.519 0.110 0.000 1.253 36 W CA -1.013 56.386 57.345 0.089 0.000 1.180 36 W CB 0.320 29.825 29.460 0.076 0.000 1.445 36 W HN 0.427 nan 8.180 nan 0.000 0.573 37 V N 2.202 122.280 119.914 0.273 0.000 2.513 37 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 37 V C -0.312 176.017 176.094 0.393 0.000 1.035 37 V CA -0.740 61.689 62.300 0.216 0.000 0.889 37 V CB 1.315 33.265 31.823 0.212 0.000 0.988 37 V HN 0.649 nan 8.190 nan 0.000 0.440 38 E N 2.316 122.755 120.200 0.398 0.000 2.249 38 E HA 0.426 4.776 4.350 -0.000 0.000 0.263 38 E C -0.676 176.200 176.600 0.459 0.000 0.950 38 E CA -0.820 55.835 56.400 0.425 0.000 0.827 38 E CB 1.517 31.439 29.700 0.369 0.000 1.220 38 E HN 0.856 nan 8.360 nan 0.000 0.411 39 N N -0.118 118.761 118.700 0.298 0.000 2.431 39 N HA 0.173 4.913 4.740 -0.000 0.000 0.289 39 N C 0.497 175.999 175.510 -0.014 0.000 1.277 39 N CA 0.034 53.054 53.050 -0.049 0.000 0.972 39 N CB 0.072 38.513 38.487 -0.075 0.000 1.143 39 N HN 0.440 nan 8.380 nan 0.000 0.578 40 A N -1.158 121.564 122.820 -0.164 0.000 2.015 40 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 40 A C 1.012 178.650 177.584 0.091 0.000 1.163 40 A CA 1.254 53.307 52.037 0.027 0.000 0.646 40 A CB -0.640 18.338 19.000 -0.037 0.000 0.806 40 A HN 0.711 nan 8.150 nan 0.000 0.448 41 D N -0.970 119.454 120.400 0.040 0.000 2.319 41 D HA 0.236 4.876 4.640 -0.000 0.000 0.230 41 D C 1.352 177.680 176.300 0.047 0.000 1.094 41 D CA 0.967 54.991 54.000 0.040 0.000 0.856 41 D CB 0.062 40.878 40.800 0.027 0.000 0.915 41 D HN 0.575 nan 8.370 nan 0.000 0.517 42 G N 1.164 110.010 108.800 0.077 0.000 2.179 42 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 42 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 42 G C 0.533 175.497 174.900 0.107 0.000 0.977 42 G CA 0.515 45.659 45.100 0.072 0.000 0.641 42 G HN 0.440 nan 8.290 nan 0.000 0.533 43 V N -0.803 119.176 119.914 0.109 0.000 2.546 43 V HA 0.771 4.891 4.120 -0.000 0.000 0.284 43 V C 0.476 176.664 176.094 0.156 0.000 1.050 43 V CA -0.838 61.524 62.300 0.103 0.000 0.981 43 V CB 1.295 33.160 31.823 0.069 0.000 0.990 43 V HN 0.189 nan 8.190 nan 0.000 0.474 44 K N 4.892 125.369 120.400 0.129 0.000 2.127 44 K HA 0.298 4.618 4.320 -0.000 0.000 0.261 44 K C -0.213 176.466 176.600 0.132 0.000 1.129 44 K CA 0.000 56.386 56.287 0.165 0.000 0.993 44 K CB -0.420 32.120 32.500 0.067 0.000 1.410 44 K HN 0.824 nan 8.250 nan 0.000 0.380 45 D N 0.187 120.694 120.400 0.179 0.000 2.369 45 D HA 0.083 4.723 4.640 -0.000 0.000 0.241 45 D C 1.190 177.553 176.300 0.104 0.000 1.271 45 D CA 0.270 54.356 54.000 0.143 0.000 0.942 45 D CB 0.812 41.758 40.800 0.242 0.000 1.129 45 D HN 0.533 nan 8.370 nan 0.000 0.476 46 G N 0.002 108.828 108.800 0.044 0.000 3.605 46 G HA2 0.002 3.962 3.960 -0.000 0.000 0.277 46 G HA3 0.002 3.962 3.960 -0.000 0.000 0.277 46 G C 1.235 176.086 174.900 -0.080 0.000 1.093 46 G CA -0.153 44.952 45.100 0.008 0.000 0.821 46 G HN 0.153 nan 8.290 nan 0.000 0.532 47 R N -0.012 120.424 120.500 -0.106 0.000 2.105 47 R HA 0.060 4.400 4.340 -0.000 0.000 0.239 47 R C -0.186 175.580 176.300 -0.890 0.000 1.135 47 R CA 0.974 56.819 56.100 -0.425 0.000 0.967 47 R CB -0.236 29.836 30.300 -0.379 0.000 0.861 47 R HN 0.377 nan 8.270 nan 0.000 0.442 48 F N -1.574 118.233 119.950 -0.239 0.000 2.576 48 F HA 0.517 5.044 4.527 -0.000 0.000 0.313 48 F C -0.445 175.324 175.800 -0.052 0.000 1.078 48 F CA -1.037 56.836 58.000 -0.212 0.000 0.921 48 F CB 1.745 40.568 39.000 -0.294 0.000 1.232 48 F HN -0.292 nan 8.300 nan 0.000 0.459 49 I N 1.871 122.541 120.570 0.167 0.000 2.686 49 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 49 I C -1.251 174.962 176.117 0.160 0.000 1.114 49 I CA -0.830 60.557 61.300 0.145 0.000 1.038 49 I CB 2.394 40.445 38.000 0.085 0.000 1.238 49 I HN 0.199 nan 8.210 nan 0.000 0.420 50 V N 3.925 123.933 119.914 0.158 0.000 2.439 50 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 50 V C 0.204 176.375 176.094 0.128 0.000 1.039 50 V CA -0.466 61.921 62.300 0.145 0.000 0.913 50 V CB 1.416 33.332 31.823 0.155 0.000 0.983 50 V HN 0.686 nan 8.190 nan 0.000 0.460 51 T N 6.943 121.557 114.554 0.100 0.000 2.845 51 T HA 0.388 4.738 4.350 -0.000 0.000 0.288 51 T C -2.511 172.209 174.700 0.034 0.000 0.980 51 T CA -1.014 61.125 62.100 0.066 0.000 1.071 51 T CB 1.419 70.313 68.868 0.043 0.000 0.941 51 T HN 0.506 nan 8.240 nan 0.000 0.487 52 P HA 0.142 nan 4.420 nan 0.000 0.267 52 P C -1.890 175.546 177.300 0.226 0.000 1.205 52 P CA -1.387 61.752 63.100 0.064 0.000 0.765 52 P CB 0.221 31.897 31.700 -0.041 0.000 0.828 53 P HA -0.010 nan 4.420 nan 0.000 0.230 53 P C -0.078 177.352 177.300 0.216 0.000 1.158 53 P CA 0.952 64.165 63.100 0.189 0.000 0.769 53 P CB 0.389 32.167 31.700 0.131 0.000 0.807 54 L N -0.066 121.322 121.223 0.274 0.000 2.849 54 L HA 0.426 4.766 4.340 -0.000 0.000 0.256 54 L C -1.403 175.623 176.870 0.260 0.000 0.951 54 L CA -0.977 53.982 54.840 0.197 0.000 1.003 54 L CB 0.554 42.680 42.059 0.111 0.000 1.408 54 L HN -0.089 nan 8.230 nan 0.000 0.463 55 F N 2.924 122.911 119.950 0.062 0.000 2.664 55 F HA 1.009 5.536 4.527 -0.000 0.000 0.317 55 F C -0.509 175.330 175.800 0.064 0.000 1.108 55 F CA -0.717 57.315 58.000 0.054 0.000 0.957 55 F CB 1.122 40.150 39.000 0.047 0.000 1.365 55 F HN 0.541 nan 8.300 nan 0.000 0.475 56 A N 2.191 125.049 122.820 0.062 0.000 2.301 56 A HA 0.772 5.092 4.320 -0.000 0.000 0.312 56 A C -0.811 176.826 177.584 0.087 0.000 1.182 56 A CA -0.734 51.305 52.037 0.004 0.000 0.826 56 A CB 0.548 19.581 19.000 0.055 0.000 1.134 56 A HN 0.789 nan 8.150 nan 0.000 0.501 57 M N 2.817 122.445 119.600 0.046 0.000 2.046 57 M HA 0.279 4.758 4.480 -0.000 0.000 0.309 57 M C -0.780 175.579 176.300 0.099 0.000 0.935 57 M CA -0.030 55.351 55.300 0.136 0.000 0.915 57 M CB 1.629 34.335 32.600 0.177 0.000 1.474 57 M HN 0.581 nan 8.290 nan 0.000 0.415 58 K N 2.346 122.791 120.400 0.074 0.000 2.248 58 K HA 0.649 4.969 4.320 -0.000 0.000 0.281 58 K C 0.577 177.199 176.600 0.037 0.000 1.054 58 K CA -0.141 56.163 56.287 0.028 0.000 0.903 58 K CB 1.400 33.914 32.500 0.023 0.000 1.077 58 K HN 0.880 nan 8.250 nan 0.000 0.474 59 G N 2.552 111.365 108.800 0.021 0.000 2.939 59 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.278 59 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.278 59 G C -0.591 174.345 174.900 0.060 0.000 1.487 59 G CA -0.747 44.373 45.100 0.033 0.000 0.935 59 G HN 0.586 nan 8.290 nan 0.000 0.553 60 K N 0.442 120.873 120.400 0.053 0.000 2.504 60 K HA 0.170 4.490 4.320 -0.000 0.000 0.278 60 K C 0.284 176.919 176.600 0.059 0.000 1.025 60 K CA 0.770 57.091 56.287 0.055 0.000 1.093 60 K CB 0.240 32.764 32.500 0.040 0.000 0.873 60 K HN 0.547 nan 8.250 nan 0.000 0.483 61 K N 2.589 123.030 120.400 0.069 0.000 2.625 61 K HA 0.271 4.591 4.320 -0.000 0.000 0.284 61 K C -1.730 174.917 176.600 0.078 0.000 0.984 61 K CA -0.645 55.688 56.287 0.076 0.000 0.865 61 K CB 1.732 34.293 32.500 0.103 0.000 1.468 61 K HN 0.603 nan 8.250 nan 0.000 0.407 62 E N 0.904 121.147 120.200 0.071 0.000 2.256 62 E HA 0.496 4.846 4.350 -0.000 0.000 0.268 62 E C -1.339 175.298 176.600 0.063 0.000 0.877 62 E CA -0.355 56.082 56.400 0.062 0.000 0.757 62 E CB 1.524 31.245 29.700 0.036 0.000 1.183 62 E HN 0.522 nan 8.360 nan 0.000 0.418 63 N N 0.432 119.177 118.700 0.075 0.000 2.571 63 N HA 0.548 5.288 4.740 -0.000 0.000 0.273 63 N C -1.640 173.863 175.510 -0.011 0.000 1.340 63 N CA -0.699 52.366 53.050 0.025 0.000 0.789 63 N CB 2.165 40.711 38.487 0.098 0.000 1.514 63 N HN 0.201 nan 8.380 nan 0.000 0.499 64 T N 1.111 115.611 114.554 -0.091 0.000 2.807 64 T HA 0.481 4.831 4.350 -0.000 0.000 0.279 64 T C -0.660 173.991 174.700 -0.082 0.000 0.993 64 T CA -0.472 61.590 62.100 -0.064 0.000 0.970 64 T CB 0.492 69.326 68.868 -0.056 0.000 0.950 64 T HN 0.150 nan 8.240 nan 0.000 0.441 65 L N 3.612 124.825 121.223 -0.016 0.000 2.343 65 L HA 0.627 4.967 4.340 -0.000 0.000 0.275 65 L C 0.474 177.347 176.870 0.005 0.000 1.056 65 L CA -0.976 53.870 54.840 0.010 0.000 0.804 65 L CB 0.926 43.023 42.059 0.063 0.000 1.203 65 L HN 0.351 nan 8.230 nan 0.000 0.440 66 R N 3.828 124.340 120.500 0.020 0.000 2.439 66 R HA 0.535 4.875 4.340 -0.000 0.000 0.310 66 R C -1.166 175.185 176.300 0.085 0.000 0.955 66 R CA -0.647 55.473 56.100 0.034 0.000 0.853 66 R CB 1.813 32.125 30.300 0.019 0.000 1.171 66 R HN 0.501 nan 8.270 nan 0.000 0.449 67 I N 4.774 125.414 120.570 0.116 0.000 2.312 67 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 67 I C -0.042 176.283 176.117 0.346 0.000 1.008 67 I CA -0.458 60.966 61.300 0.206 0.000 1.226 67 I CB 0.992 39.097 38.000 0.176 0.000 1.371 67 I HN 0.293 nan 8.210 nan 0.000 0.468 68 L N 5.146 126.548 121.223 0.297 0.000 2.309 68 L HA 0.394 4.734 4.340 -0.000 0.000 0.282 68 L C -0.006 177.022 176.870 0.264 0.000 1.036 68 L CA -0.836 54.178 54.840 0.291 0.000 0.806 68 L CB 1.040 43.187 42.059 0.146 0.000 1.220 68 L HN 0.464 nan 8.230 nan 0.000 0.429 69 D N 2.152 122.684 120.400 0.219 0.000 2.342 69 D HA 0.220 4.860 4.640 -0.000 0.000 0.260 69 D C 0.510 176.659 176.300 -0.252 0.000 1.278 69 D CA 0.127 54.021 54.000 -0.177 0.000 0.910 69 D CB 1.436 42.216 40.800 -0.033 0.000 1.079 69 D HN 0.616 nan 8.370 nan 0.000 0.496 70 A N 3.275 125.824 122.820 -0.452 0.000 2.348 70 A HA 0.164 4.484 4.320 -0.000 0.000 0.224 70 A C 1.098 178.450 177.584 -0.386 0.000 1.227 70 A CA 0.054 51.903 52.037 -0.314 0.000 0.885 70 A CB -0.429 18.421 19.000 -0.251 0.000 0.933 70 A HN 0.580 nan 8.150 nan 0.000 0.506 71 T N -2.224 111.979 114.554 -0.586 0.000 2.795 71 T HA 0.077 4.427 4.350 -0.000 0.000 0.314 71 T C 0.282 174.824 174.700 -0.262 0.000 1.069 71 T CA 0.300 62.112 62.100 -0.479 0.000 1.071 71 T CB 0.452 68.936 68.868 -0.639 0.000 0.988 71 T HN 0.333 nan 8.240 nan 0.000 0.543 72 N N 0.288 118.882 118.700 -0.177 0.000 2.458 72 N HA 0.137 4.877 4.740 -0.000 0.000 0.274 72 N C -0.329 175.140 175.510 -0.069 0.000 1.242 72 N CA -0.394 52.594 53.050 -0.103 0.000 0.904 72 N CB -0.546 37.894 38.487 -0.078 0.000 1.206 72 N HN 0.738 nan 8.380 nan 0.000 0.510 73 N N 0.528 119.181 118.700 -0.078 0.000 2.776 73 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 73 N C 0.002 175.491 175.510 -0.035 0.000 1.111 73 N CA 0.460 53.496 53.050 -0.023 0.000 0.711 73 N CB -0.630 37.871 38.487 0.023 0.000 1.065 73 N HN 0.479 nan 8.380 nan 0.000 0.556 74 Q N -0.515 119.234 119.800 -0.085 0.000 2.360 74 Q HA 0.197 4.537 4.340 -0.000 0.000 0.202 74 Q C 0.364 176.328 176.000 -0.060 0.000 0.915 74 Q CA 0.400 56.164 55.803 -0.065 0.000 0.943 74 Q CB 0.585 29.277 28.738 -0.075 0.000 1.064 74 Q HN 0.550 nan 8.270 nan 0.000 0.511 75 L N 1.984 123.153 121.223 -0.090 0.000 2.360 75 L HA 0.347 4.686 4.340 -0.000 0.000 0.271 75 L C -2.028 174.878 176.870 0.061 0.000 1.057 75 L CA -2.086 52.718 54.840 -0.059 0.000 0.803 75 L CB 0.747 42.631 42.059 -0.290 0.000 1.207 75 L HN -0.125 nan 8.230 nan 0.000 0.445 76 P HA -0.068 nan 4.420 nan 0.000 0.263 76 P C -0.444 176.943 177.300 0.145 0.000 1.175 76 P CA 0.167 63.323 63.100 0.094 0.000 0.761 76 P CB 0.563 32.310 31.700 0.078 0.000 0.794 77 Q N 1.486 121.347 119.800 0.100 0.000 2.247 77 Q HA 0.005 4.345 4.340 -0.000 0.000 0.211 77 Q C 0.599 176.625 176.000 0.043 0.000 0.861 77 Q CA 0.391 56.255 55.803 0.102 0.000 0.949 77 Q CB 0.030 28.818 28.738 0.084 0.000 1.115 77 Q HN 0.485 nan 8.270 nan 0.000 0.507 78 D N -0.454 119.956 120.400 0.017 0.000 2.440 78 D HA 0.072 4.712 4.640 -0.000 0.000 0.216 78 D C -0.022 176.231 176.300 -0.079 0.000 1.150 78 D CA -0.171 53.809 54.000 -0.033 0.000 0.832 78 D CB 0.447 41.229 40.800 -0.029 0.000 0.992 78 D HN 0.160 nan 8.370 nan 0.000 0.502 79 R N -0.236 120.230 120.500 -0.056 0.000 2.739 79 R HA 0.205 4.545 4.340 -0.000 0.000 0.266 79 R C -1.474 174.831 176.300 0.010 0.000 1.044 79 R CA -0.592 55.444 56.100 -0.107 0.000 0.885 79 R CB 0.989 31.219 30.300 -0.117 0.000 1.260 79 R HN -0.187 nan 8.270 nan 0.000 0.477 80 E N 1.041 121.240 120.200 -0.001 0.000 2.425 80 E HA 0.205 4.555 4.350 -0.000 0.000 0.258 80 E C -0.661 176.152 176.600 0.355 0.000 1.151 80 E CA 0.236 56.750 56.400 0.191 0.000 0.958 80 E CB 0.926 30.724 29.700 0.163 0.000 0.968 80 E HN 0.465 nan 8.360 nan 0.000 0.451 81 S N 1.041 117.027 115.700 0.476 0.000 2.538 81 S HA 0.336 4.806 4.470 -0.000 0.000 0.288 81 S C -1.186 173.588 174.600 0.290 0.000 1.108 81 S CA -0.766 57.675 58.200 0.402 0.000 0.971 81 S CB 1.135 64.575 63.200 0.400 0.000 1.041 81 S HN 0.363 nan 8.310 nan 0.000 0.483 82 L N 3.644 124.806 121.223 -0.103 0.000 2.276 82 L HA 0.725 5.065 4.340 -0.000 0.000 0.286 82 L C -1.598 174.904 176.870 -0.613 0.000 1.061 82 L CA 0.278 54.864 54.840 -0.424 0.000 0.807 82 L CB -0.241 41.322 42.059 -0.826 0.000 1.177 82 L HN 0.529 nan 8.230 nan 0.000 0.429 83 F N 3.077 122.796 119.950 -0.385 0.000 2.618 83 F HA 0.616 5.143 4.527 -0.000 0.000 0.332 83 F C -1.009 174.424 175.800 -0.611 0.000 1.061 83 F CA -0.166 57.665 58.000 -0.282 0.000 0.974 83 F CB 1.526 40.448 39.000 -0.130 0.000 1.310 83 F HN 0.388 nan 8.300 nan 0.000 0.491 84 W N 2.563 123.893 121.300 0.050 0.000 2.538 84 W HA 0.620 5.280 4.660 -0.000 0.000 0.322 84 W C -0.683 175.766 176.519 -0.117 0.000 1.028 84 W CA -0.762 56.536 57.345 -0.077 0.000 1.228 84 W CB 1.785 31.190 29.460 -0.091 0.000 1.356 84 W HN 0.244 nan 8.180 nan 0.000 0.452 85 M N 4.173 123.770 119.600 -0.004 0.000 2.180 85 M HA 0.532 5.012 4.480 -0.000 0.000 0.350 85 M C -1.510 174.643 176.300 -0.244 0.000 1.125 85 M CA 0.215 55.433 55.300 -0.136 0.000 1.031 85 M CB 0.651 33.175 32.600 -0.125 0.000 1.623 85 M HN 0.362 nan 8.290 nan 0.000 0.451 86 N N 3.315 121.684 118.700 -0.552 0.000 2.284 86 N HA 0.704 5.444 4.740 -0.000 0.000 0.300 86 N C -1.774 173.368 175.510 -0.613 0.000 1.047 86 N CA -0.668 51.933 53.050 -0.749 0.000 0.821 86 N CB 2.524 40.089 38.487 -1.536 0.000 1.337 86 N HN 0.517 nan 8.380 nan 0.000 0.482 87 V N 1.495 121.209 119.914 -0.333 0.000 2.443 87 V HA 0.395 4.515 4.120 -0.000 0.000 0.293 87 V C -0.357 175.680 176.094 -0.097 0.000 1.021 87 V CA -0.775 61.438 62.300 -0.145 0.000 0.848 87 V CB 1.443 33.218 31.823 -0.080 0.000 0.998 87 V HN 0.576 nan 8.190 nan 0.000 0.424 88 K N 3.753 124.157 120.400 0.006 0.000 2.221 88 K HA 0.832 5.152 4.320 -0.000 0.000 0.258 88 K C -0.547 176.048 176.600 -0.008 0.000 0.944 88 K CA -0.563 55.756 56.287 0.053 0.000 0.823 88 K CB 1.885 34.545 32.500 0.268 0.000 1.113 88 K HN 0.751 nan 8.250 nan 0.000 0.431 89 A N 6.266 129.048 122.820 -0.064 0.000 2.399 89 A HA 0.375 4.695 4.320 -0.000 0.000 0.327 89 A C -0.470 177.145 177.584 0.051 0.000 1.367 89 A CA -0.764 51.195 52.037 -0.131 0.000 0.842 89 A CB -0.184 18.529 19.000 -0.478 0.000 1.142 89 A HN 0.781 nan 8.150 nan 0.000 0.495 90 I N 5.043 125.681 120.570 0.114 0.000 2.406 90 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 90 I C -1.772 174.472 176.117 0.211 0.000 1.101 90 I CA -1.467 59.910 61.300 0.129 0.000 1.334 90 I CB 0.972 39.013 38.000 0.068 0.000 1.421 90 I HN 0.429 nan 8.210 nan 0.000 0.513 91 P HA 0.091 nan 4.420 nan 0.000 0.275 91 P C -0.454 176.847 177.300 0.002 0.000 1.228 91 P CA -0.392 62.774 63.100 0.110 0.000 0.786 91 P CB 0.768 32.554 31.700 0.145 0.000 0.927 92 S N 3.204 118.854 115.700 -0.083 0.000 2.572 92 S HA 0.141 4.611 4.470 -0.000 0.000 0.279 92 S C 0.816 175.393 174.600 -0.038 0.000 1.341 92 S CA -0.816 57.348 58.200 -0.061 0.000 1.043 92 S CB 0.036 63.185 63.200 -0.085 0.000 0.887 92 S HN 0.545 nan 8.310 nan 0.000 0.516 93 M N 3.635 123.221 119.600 -0.025 0.000 2.284 93 M HA -0.012 4.468 4.480 -0.000 0.000 0.351 93 M C -0.722 175.564 176.300 -0.023 0.000 1.443 93 M CA 0.158 55.448 55.300 -0.017 0.000 1.031 93 M CB -0.224 32.368 32.600 -0.012 0.000 1.893 93 M HN 0.824 nan 8.290 nan 0.000 0.456 94 D N 5.443 125.832 120.400 -0.019 0.000 2.428 94 D HA 0.180 4.820 4.640 -0.000 0.000 0.221 94 D C 0.180 176.472 176.300 -0.014 0.000 1.123 94 D CA -0.408 53.580 54.000 -0.020 0.000 0.869 94 D CB 0.664 41.452 40.800 -0.019 0.000 1.032 94 D HN 0.562 nan 8.370 nan 0.000 0.506 95 K N 0.781 121.172 120.400 -0.014 0.000 2.147 95 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 95 K C 1.930 178.525 176.600 -0.009 0.000 1.049 95 K CA 1.247 57.528 56.287 -0.011 0.000 0.936 95 K CB 0.087 32.581 32.500 -0.011 0.000 0.722 95 K HN 0.457 nan 8.250 nan 0.000 0.446 96 S N 1.653 117.347 115.700 -0.009 0.000 2.380 96 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 96 S C 1.350 175.946 174.600 -0.006 0.000 1.043 96 S CA 1.282 59.478 58.200 -0.008 0.000 1.038 96 S CB -0.244 62.951 63.200 -0.009 0.000 0.872 96 S HN 0.276 nan 8.310 nan 0.000 0.456 97 K N 1.529 121.926 120.400 -0.006 0.000 2.446 97 K HA 0.415 4.735 4.320 -0.000 0.000 0.203 97 K C 2.021 178.619 176.600 -0.003 0.000 1.027 97 K CA 0.561 56.846 56.287 -0.004 0.000 1.166 97 K CB -0.367 32.131 32.500 -0.004 0.000 0.869 97 K HN 0.448 nan 8.250 nan 0.000 0.504 98 L N 0.848 122.069 121.223 -0.004 0.000 2.081 98 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 98 L C 2.379 179.247 176.870 -0.002 0.000 1.080 98 L CA 2.798 57.636 54.840 -0.003 0.000 0.754 98 L CB -2.039 40.018 42.059 -0.004 0.000 0.893 98 L HN 0.512 nan 8.230 nan 0.000 0.433 99 T N -1.650 112.902 114.554 -0.002 0.000 3.145 99 T HA 0.465 4.815 4.350 -0.000 0.000 0.255 99 T C 0.633 175.332 174.700 -0.001 0.000 1.039 99 T CA 0.131 62.230 62.100 -0.002 0.000 0.928 99 T CB -0.200 68.666 68.868 -0.002 0.000 1.029 99 T HN 0.757 nan 8.240 nan 0.000 0.554 100 E N 1.038 121.238 120.200 -0.001 0.000 2.355 100 E HA 0.443 4.793 4.350 -0.000 0.000 0.261 100 E C -1.027 175.573 176.600 -0.000 0.000 0.943 100 E CA -1.281 55.119 56.400 -0.001 0.000 0.806 100 E CB 0.922 30.621 29.700 -0.001 0.000 1.286 100 E HN 0.080 nan 8.360 nan 0.000 0.424 101 N N 1.690 120.390 118.700 0.000 0.000 2.419 101 N HA 0.188 4.928 4.740 -0.000 0.000 0.264 101 N C -0.762 174.749 175.510 0.002 0.000 1.031 101 N CA -0.023 53.028 53.050 0.001 0.000 0.951 101 N CB 1.364 39.852 38.487 0.001 0.000 1.101 101 N HN 0.514 nan 8.380 nan 0.000 0.488 102 T N -0.826 113.730 114.554 0.002 0.000 2.903 102 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 102 T C -1.058 173.646 174.700 0.006 0.000 1.093 102 T CA -0.887 61.215 62.100 0.004 0.000 1.002 102 T CB 1.504 70.374 68.868 0.003 0.000 1.127 102 T HN 0.175 nan 8.240 nan 0.000 0.488 103 L N 2.076 123.303 121.223 0.008 0.000 2.343 103 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 103 L C -0.459 176.420 176.870 0.014 0.000 0.996 103 L CA -0.241 54.605 54.840 0.010 0.000 0.831 103 L CB 1.534 43.599 42.059 0.010 0.000 1.232 103 L HN 0.872 nan 8.230 nan 0.000 0.413 104 Q N 4.360 124.170 119.800 0.017 0.000 2.271 104 Q HA 0.550 4.890 4.340 -0.000 0.000 0.258 104 Q C -1.221 174.797 176.000 0.030 0.000 0.936 104 Q CA -0.566 55.252 55.803 0.025 0.000 0.909 104 Q CB 1.923 30.676 28.738 0.026 0.000 1.253 104 Q HN 0.647 nan 8.270 nan 0.000 0.440 105 L N 2.190 123.435 121.223 0.036 0.000 2.265 105 L HA 0.523 4.863 4.340 -0.000 0.000 0.288 105 L C -0.224 176.676 176.870 0.049 0.000 1.058 105 L CA -0.672 54.190 54.840 0.036 0.000 0.809 105 L CB 1.132 43.211 42.059 0.033 0.000 1.179 105 L HN 0.616 nan 8.230 nan 0.000 0.429 106 A N 5.856 128.701 122.820 0.042 0.000 2.280 106 A HA 0.538 4.858 4.320 -0.000 0.000 0.320 106 A C -0.245 177.350 177.584 0.019 0.000 1.366 106 A CA -0.560 51.505 52.037 0.045 0.000 0.938 106 A CB 0.137 19.169 19.000 0.054 0.000 1.157 106 A HN 0.475 nan 8.150 nan 0.000 0.536 107 I N 3.448 124.007 120.570 -0.019 0.000 2.395 107 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 107 I C 0.095 176.177 176.117 -0.058 0.000 1.023 107 I CA -0.366 60.907 61.300 -0.045 0.000 1.350 107 I CB 0.542 38.495 38.000 -0.079 0.000 1.409 107 I HN 0.471 nan 8.210 nan 0.000 0.507 108 I N 4.711 125.257 120.570 -0.040 0.000 2.569 108 I HA 0.331 4.500 4.170 -0.000 0.000 0.296 108 I C -0.035 176.035 176.117 -0.079 0.000 1.028 108 I CA -0.333 60.935 61.300 -0.054 0.000 1.082 108 I CB 2.102 40.093 38.000 -0.015 0.000 1.264 108 I HN 0.430 nan 8.210 nan 0.000 0.429 109 S N 4.806 120.444 115.700 -0.104 0.000 2.454 109 S HA 0.541 5.011 4.470 -0.000 0.000 0.306 109 S C -0.498 174.035 174.600 -0.111 0.000 1.100 109 S CA -0.718 57.429 58.200 -0.087 0.000 1.087 109 S CB 1.579 64.738 63.200 -0.068 0.000 1.019 109 S HN 0.532 nan 8.310 nan 0.000 0.480 110 R N 3.566 124.024 120.500 -0.069 0.000 2.360 110 R HA 0.636 4.976 4.340 -0.000 0.000 0.318 110 R C -0.849 175.509 176.300 0.096 0.000 0.950 110 R CA -0.522 55.560 56.100 -0.029 0.000 0.837 110 R CB 0.352 30.614 30.300 -0.063 0.000 1.165 110 R HN 0.836 nan 8.270 nan 0.000 0.458 111 I N 0.212 120.843 120.570 0.101 0.000 2.828 111 I HA 0.534 4.704 4.170 -0.000 0.000 0.302 111 I C -0.980 175.065 176.117 -0.120 0.000 1.101 111 I CA -1.352 59.978 61.300 0.051 0.000 1.031 111 I CB 2.344 40.313 38.000 -0.052 0.000 1.231 111 I HN 0.434 nan 8.210 nan 0.000 0.427 112 K N 3.194 123.341 120.400 -0.421 0.000 2.414 112 K HA 0.374 4.694 4.320 -0.000 0.000 0.272 112 K C -0.859 175.286 176.600 -0.757 0.000 0.993 112 K CA -0.042 55.665 56.287 -0.967 0.000 0.964 112 K CB 0.691 32.465 32.500 -1.210 0.000 0.925 112 K HN 0.509 nan 8.250 nan 0.000 0.487 113 L N 3.671 124.382 121.223 -0.854 0.000 2.441 113 L HA 0.329 4.669 4.340 -0.000 0.000 0.270 113 L C -1.958 174.650 176.870 -0.436 0.000 0.973 113 L CA -0.208 54.324 54.840 -0.514 0.000 0.842 113 L CB 0.850 42.705 42.059 -0.340 0.000 1.239 113 L HN 0.580 nan 8.230 nan 0.000 0.406 114 Y N 4.670 124.899 120.300 -0.118 0.000 2.342 114 Y HA 0.319 4.869 4.550 -0.000 0.000 0.338 114 Y C -0.739 175.235 175.900 0.123 0.000 0.965 114 Y CA -0.920 57.182 58.100 0.005 0.000 1.159 114 Y CB 1.462 39.924 38.460 0.003 0.000 1.157 114 Y HN 0.610 nan 8.280 nan 0.000 0.486 115 Y N 5.373 125.827 120.300 0.256 0.000 2.402 115 Y HA 0.222 4.772 4.550 -0.000 0.000 0.333 115 Y C -0.048 175.992 175.900 0.233 0.000 1.076 115 Y CA -0.606 57.623 58.100 0.215 0.000 1.299 115 Y CB 0.455 39.082 38.460 0.277 0.000 1.197 115 Y HN 0.556 nan 8.280 nan 0.000 0.517 116 R N 8.786 129.168 120.500 -0.196 0.000 2.310 116 R HA 0.448 4.788 4.340 -0.000 0.000 0.316 116 R C -2.990 173.136 176.300 -0.291 0.000 1.004 116 R CA -2.204 53.821 56.100 -0.125 0.000 0.900 116 R CB 0.771 31.084 30.300 0.023 0.000 1.152 116 R HN 0.424 nan 8.270 nan 0.000 0.513 117 P HA -0.044 nan 4.420 nan 0.000 0.264 117 P C 0.133 177.382 177.300 -0.084 0.000 1.183 117 P CA 0.358 63.370 63.100 -0.147 0.000 0.763 117 P CB 1.035 32.728 31.700 -0.012 0.000 0.807 118 A N 4.251 127.036 122.820 -0.059 0.000 2.131 118 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 118 A C 1.291 178.871 177.584 -0.006 0.000 1.158 118 A CA 1.503 53.526 52.037 -0.024 0.000 0.665 118 A CB -0.673 18.323 19.000 -0.006 0.000 0.795 118 A HN 0.525 nan 8.150 nan 0.000 0.460 119 K N -0.141 120.254 120.400 -0.008 0.000 2.758 119 K HA 0.345 4.665 4.320 -0.000 0.000 0.208 119 K C -0.925 175.670 176.600 -0.009 0.000 1.091 119 K CA -0.307 55.979 56.287 -0.001 0.000 1.059 119 K CB 0.346 32.847 32.500 0.001 0.000 0.801 119 K HN 0.387 nan 8.250 nan 0.000 0.470 120 L N 0.763 121.977 121.223 -0.016 0.000 2.499 120 L HA 0.003 4.343 4.340 -0.000 0.000 0.273 120 L C 1.580 178.456 176.870 0.010 0.000 1.195 120 L CA -0.208 54.609 54.840 -0.037 0.000 0.882 120 L CB 0.503 42.497 42.059 -0.108 0.000 1.133 120 L HN 0.235 nan 8.230 nan 0.000 0.483 121 A N 4.876 127.693 122.820 -0.005 0.000 1.832 121 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 121 A C 0.814 178.423 177.584 0.041 0.000 1.204 121 A CA 0.645 52.689 52.037 0.012 0.000 0.606 121 A CB -0.424 18.576 19.000 -0.002 0.000 0.849 121 A HN 0.663 nan 8.150 nan 0.000 0.445 122 L N -0.514 120.742 121.223 0.055 0.000 2.417 122 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 122 L C -2.560 174.434 176.870 0.206 0.000 1.158 122 L CA -1.724 53.178 54.840 0.105 0.000 0.819 122 L CB 0.041 42.158 42.059 0.096 0.000 1.112 122 L HN 0.085 nan 8.230 nan 0.000 0.458 123 P HA 0.343 nan 4.420 nan 0.000 0.284 123 P C -2.417 174.811 177.300 -0.120 0.000 1.258 123 P CA -1.790 61.348 63.100 0.062 0.000 0.824 123 P CB 0.898 32.604 31.700 0.011 0.000 1.038 124 P HA -0.195 nan 4.420 nan 0.000 0.216 124 P C 0.906 177.944 177.300 -0.438 0.000 1.150 124 P CA 1.697 64.343 63.100 -0.756 0.000 0.843 124 P CB -0.200 31.172 31.700 -0.547 0.000 0.787 125 D N -0.899 119.372 120.400 -0.216 0.000 2.347 125 D HA -0.095 4.545 4.640 -0.000 0.000 0.213 125 D C 1.519 177.774 176.300 -0.075 0.000 0.985 125 D CA 0.527 54.456 54.000 -0.118 0.000 0.879 125 D CB -0.627 40.141 40.800 -0.054 0.000 0.919 125 D HN 0.255 nan 8.370 nan 0.000 0.526 126 Q N -0.167 119.595 119.800 -0.063 0.000 2.280 126 Q HA 0.317 4.657 4.340 -0.000 0.000 0.201 126 Q C 1.735 177.739 176.000 0.007 0.000 0.890 126 Q CA 0.109 55.904 55.803 -0.013 0.000 0.947 126 Q CB 0.630 29.373 28.738 0.009 0.000 1.081 126 Q HN 0.317 nan 8.270 nan 0.000 0.502 127 A N 0.765 123.570 122.820 -0.024 0.000 1.832 127 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 127 A C 2.164 179.767 177.584 0.031 0.000 1.204 127 A CA 1.389 53.437 52.037 0.018 0.000 0.606 127 A CB -1.021 17.929 19.000 -0.083 0.000 0.849 127 A HN 0.412 nan 8.150 nan 0.000 0.445 128 A N 0.931 123.770 122.820 0.031 0.000 1.863 128 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 128 A C 1.842 179.531 177.584 0.175 0.000 1.233 128 A CA 2.720 54.827 52.037 0.118 0.000 0.655 128 A CB -1.190 17.884 19.000 0.123 0.000 0.839 128 A HN 0.722 nan 8.150 nan 0.000 0.454 129 E N 0.394 120.672 120.200 0.130 0.000 2.147 129 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 129 E C 1.575 178.248 176.600 0.122 0.000 1.005 129 E CA 1.704 58.191 56.400 0.146 0.000 0.810 129 E CB -0.481 29.265 29.700 0.078 0.000 0.736 129 E HN 0.650 nan 8.360 nan 0.000 0.460 130 K N 0.175 120.615 120.400 0.066 0.000 2.585 130 K HA -0.021 4.299 4.320 -0.000 0.000 0.194 130 K C 0.191 176.777 176.600 -0.022 0.000 1.037 130 K CA -0.029 56.274 56.287 0.026 0.000 0.964 130 K CB -0.379 32.132 32.500 0.018 0.000 0.787 130 K HN 0.168 nan 8.250 nan 0.000 0.488 131 L N 1.172 122.368 121.223 -0.046 0.000 2.426 131 L HA 0.071 4.411 4.340 -0.000 0.000 0.271 131 L C -0.151 176.572 176.870 -0.245 0.000 1.169 131 L CA 0.377 55.085 54.840 -0.220 0.000 0.836 131 L CB 0.509 42.344 42.059 -0.374 0.000 1.112 131 L HN -0.030 nan 8.230 nan 0.000 0.465 132 R N 3.134 123.419 120.500 -0.359 0.000 2.888 132 R HA 0.681 5.021 4.340 -0.000 0.000 0.264 132 R C -1.548 174.429 176.300 -0.539 0.000 1.045 132 R CA -0.627 55.304 56.100 -0.282 0.000 0.962 132 R CB 1.473 31.728 30.300 -0.075 0.000 1.210 132 R HN 0.389 nan 8.270 nan 0.000 0.479 133 F N -0.158 119.767 119.950 -0.042 0.000 2.577 133 F HA 0.572 5.099 4.527 -0.000 0.000 0.318 133 F C 0.021 175.808 175.800 -0.022 0.000 1.065 133 F CA -0.829 57.147 58.000 -0.039 0.000 0.929 133 F CB 1.963 40.944 39.000 -0.032 0.000 1.237 133 F HN 0.087 nan 8.300 nan 0.000 0.468 134 R N 1.582 122.185 120.500 0.172 0.000 2.483 134 R HA 0.777 5.117 4.340 -0.000 0.000 0.303 134 R C -0.641 175.712 176.300 0.088 0.000 0.987 134 R CA -0.533 55.623 56.100 0.093 0.000 0.881 134 R CB 1.240 31.567 30.300 0.044 0.000 1.177 134 R HN 0.942 nan 8.270 nan 0.000 0.451 135 R N 1.604 122.144 120.500 0.066 0.000 2.532 135 R HA 0.619 4.959 4.340 -0.000 0.000 0.272 135 R C -0.583 175.735 176.300 0.030 0.000 1.032 135 R CA -0.306 55.821 56.100 0.044 0.000 1.089 135 R CB 1.495 31.810 30.300 0.025 0.000 1.098 135 R HN 0.687 nan 8.270 nan 0.000 0.526 136 S N -1.770 113.944 115.700 0.024 0.000 2.794 136 S HA 0.691 5.161 4.470 -0.000 0.000 0.299 136 S C 0.282 174.890 174.600 0.013 0.000 1.179 136 S CA 0.173 58.383 58.200 0.017 0.000 0.838 136 S CB 1.888 65.099 63.200 0.017 0.000 1.206 136 S HN 1.207 nan 8.310 nan 0.000 0.523 137 A N 0.359 123.185 122.820 0.010 0.000 2.390 137 A HA 0.243 4.563 4.320 -0.000 0.000 0.232 137 A C 0.813 178.402 177.584 0.008 0.000 1.233 137 A CA 0.491 52.532 52.037 0.008 0.000 0.907 137 A CB -0.743 18.260 19.000 0.006 0.000 0.967 137 A HN 0.780 nan 8.150 nan 0.000 0.512 138 N N -0.623 118.083 118.700 0.010 0.000 2.499 138 N HA 0.089 4.829 4.740 -0.000 0.000 0.182 138 N C 0.434 175.953 175.510 0.014 0.000 1.034 138 N CA 0.760 53.817 53.050 0.011 0.000 0.882 138 N CB 0.161 38.654 38.487 0.011 0.000 1.125 138 N HN 0.200 nan 8.380 nan 0.000 0.436 139 S N -0.397 115.313 115.700 0.018 0.000 2.632 139 S HA 0.590 5.060 4.470 -0.000 0.000 0.289 139 S C -1.405 173.215 174.600 0.033 0.000 1.115 139 S CA -1.014 57.201 58.200 0.024 0.000 0.889 139 S CB 2.226 65.441 63.200 0.025 0.000 1.116 139 S HN 0.138 nan 8.310 nan 0.000 0.486 140 L N 1.850 123.100 121.223 0.046 0.000 2.316 140 L HA 0.587 4.927 4.340 -0.000 0.000 0.280 140 L C -0.754 176.173 176.870 0.096 0.000 1.006 140 L CA 0.137 55.023 54.840 0.077 0.000 0.836 140 L CB 1.144 43.251 42.059 0.080 0.000 1.221 140 L HN 0.888 nan 8.230 nan 0.000 0.418 141 T N 6.059 120.670 114.554 0.094 0.000 2.767 141 T HA 0.491 4.841 4.350 -0.000 0.000 0.284 141 T C -0.081 174.634 174.700 0.025 0.000 0.973 141 T CA -0.439 61.693 62.100 0.054 0.000 0.996 141 T CB 0.751 69.633 68.868 0.023 0.000 0.927 141 T HN 0.343 nan 8.240 nan 0.000 0.456 142 L N 4.705 125.891 121.223 -0.063 0.000 2.265 142 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 142 L C 0.129 176.846 176.870 -0.254 0.000 1.058 142 L CA -0.652 54.028 54.840 -0.267 0.000 0.809 142 L CB 0.759 42.668 42.059 -0.251 0.000 1.179 142 L HN 0.667 nan 8.230 nan 0.000 0.429 143 I N 3.821 124.189 120.570 -0.337 0.000 2.354 143 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 143 I C -0.507 175.464 176.117 -0.243 0.000 1.007 143 I CA -0.318 60.848 61.300 -0.223 0.000 1.167 143 I CB 1.299 39.213 38.000 -0.144 0.000 1.320 143 I HN 0.524 nan 8.210 nan 0.000 0.458 144 N N 9.664 128.245 118.700 -0.198 0.000 2.485 144 N HA 0.476 5.216 4.740 -0.000 0.000 0.243 144 N C -2.246 173.178 175.510 -0.143 0.000 0.987 144 N CA -2.562 50.381 53.050 -0.178 0.000 0.940 144 N CB 1.549 39.928 38.487 -0.179 0.000 1.122 144 N HN 0.404 nan 8.380 nan 0.000 0.509 145 P HA 0.086 nan 4.420 nan 0.000 0.264 145 P C 0.392 177.638 177.300 -0.090 0.000 1.259 145 P CA 0.199 63.242 63.100 -0.094 0.000 0.841 145 P CB 0.130 31.787 31.700 -0.072 0.000 1.232 146 T N -1.534 112.969 114.554 -0.084 0.000 2.754 146 T HA 0.291 4.641 4.350 -0.000 0.000 0.286 146 T C -1.934 172.662 174.700 -0.173 0.000 0.997 146 T CA -1.576 60.482 62.100 -0.070 0.000 0.982 146 T CB 0.604 69.499 68.868 0.045 0.000 1.027 146 T HN -0.147 nan 8.240 nan 0.000 0.529 147 P HA 0.241 nan 4.420 nan 0.000 0.261 147 P C -0.967 175.964 177.300 -0.615 0.000 1.352 147 P CA -0.143 62.687 63.100 -0.450 0.000 0.891 147 P CB -0.417 31.009 31.700 -0.456 0.000 1.383 148 Y N -1.119 119.074 120.300 -0.180 0.000 2.409 148 Y HA 0.391 4.941 4.550 -0.000 0.000 0.339 148 Y C 0.685 176.407 175.900 -0.297 0.000 1.033 148 Y CA -1.375 56.595 58.100 -0.216 0.000 1.094 148 Y CB 0.937 39.294 38.460 -0.171 0.000 1.210 148 Y HN -0.221 nan 8.280 nan 0.000 0.456 149 Y N 2.715 122.872 120.300 -0.239 0.000 2.511 149 Y HA 0.184 4.734 4.550 -0.000 0.000 0.332 149 Y C -0.111 175.703 175.900 -0.144 0.000 1.177 149 Y CA 0.269 58.227 58.100 -0.237 0.000 1.422 149 Y CB 0.324 38.568 38.460 -0.360 0.000 1.271 149 Y HN 0.330 nan 8.280 nan 0.000 0.550 150 L N 3.794 125.048 121.223 0.052 0.000 2.316 150 L HA 0.308 4.648 4.340 -0.000 0.000 0.280 150 L C -0.307 176.622 176.870 0.098 0.000 1.006 150 L CA -0.565 54.303 54.840 0.047 0.000 0.836 150 L CB 1.310 43.360 42.059 -0.015 0.000 1.221 150 L HN 0.602 nan 8.230 nan 0.000 0.418 151 T N 2.914 117.541 114.554 0.120 0.000 2.987 151 T HA 0.203 4.553 4.350 -0.000 0.000 0.288 151 T C 0.259 175.031 174.700 0.120 0.000 0.981 151 T CA -0.267 61.912 62.100 0.132 0.000 1.031 151 T CB 0.177 69.129 68.868 0.139 0.000 0.976 151 T HN 0.142 nan 8.240 nan 0.000 0.612 152 V N 3.834 123.812 119.914 0.107 0.000 2.461 152 V HA 0.547 4.667 4.120 -0.000 0.000 0.275 152 V C 0.696 176.869 176.094 0.132 0.000 1.047 152 V CA -0.265 62.110 62.300 0.125 0.000 0.955 152 V CB 1.291 33.146 31.823 0.054 0.000 0.988 152 V HN 0.813 nan 8.190 nan 0.000 0.471 153 T N 2.882 117.530 114.554 0.156 0.000 2.864 153 T HA 0.433 4.783 4.350 -0.000 0.000 0.299 153 T C -0.432 174.349 174.700 0.134 0.000 1.166 153 T CA -0.412 61.762 62.100 0.124 0.000 1.007 153 T CB 1.245 70.173 68.868 0.100 0.000 1.219 153 T HN 0.869 nan 8.240 nan 0.000 0.506 154 E N 0.728 120.988 120.200 0.101 0.000 2.230 154 E HA -0.189 4.161 4.350 -0.000 0.000 0.206 154 E C -0.954 175.717 176.600 0.118 0.000 1.309 154 E CA 0.028 56.481 56.400 0.088 0.000 0.697 154 E CB -0.911 28.828 29.700 0.065 0.000 1.146 154 E HN 0.317 nan 8.360 nan 0.000 0.363 155 L N 1.880 123.175 121.223 0.121 0.000 2.295 155 L HA 0.281 4.621 4.340 -0.000 0.000 0.288 155 L C -0.370 176.543 176.870 0.073 0.000 1.079 155 L CA -0.032 54.889 54.840 0.134 0.000 0.830 155 L CB 0.546 42.685 42.059 0.133 0.000 1.200 155 L HN 0.065 nan 8.230 nan 0.000 0.438 156 N N 3.713 122.447 118.700 0.056 0.000 2.372 156 N HA 0.673 5.413 4.740 -0.000 0.000 0.291 156 N C -0.765 174.730 175.510 -0.025 0.000 1.024 156 N CA -0.219 52.840 53.050 0.015 0.000 0.873 156 N CB 2.022 40.518 38.487 0.014 0.000 1.206 156 N HN 0.577 nan 8.380 nan 0.000 0.486 157 A N 1.787 124.589 122.820 -0.030 0.000 2.937 157 A HA 0.665 4.985 4.320 -0.000 0.000 0.338 157 A C 1.085 178.649 177.584 -0.034 0.000 1.273 157 A CA 0.169 52.175 52.037 -0.053 0.000 0.937 157 A CB -0.888 18.080 19.000 -0.053 0.000 1.133 157 A HN 0.861 nan 8.150 nan 0.000 0.491 158 G N 1.165 109.946 108.800 -0.032 0.000 2.652 158 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.278 158 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.278 158 G C 1.130 176.022 174.900 -0.013 0.000 1.263 158 G CA 0.757 45.844 45.100 -0.022 0.000 0.966 158 G HN 1.003 nan 8.290 nan 0.000 0.544 159 T N 2.451 117.000 114.554 -0.010 0.000 3.043 159 T HA 0.220 4.570 4.350 -0.000 0.000 0.263 159 T C 1.241 175.940 174.700 -0.002 0.000 1.094 159 T CA 1.094 63.191 62.100 -0.005 0.000 1.127 159 T CB 0.032 68.898 68.868 -0.004 0.000 0.905 159 T HN 0.456 nan 8.240 nan 0.000 0.490 160 R N 1.749 122.246 120.500 -0.004 0.000 2.297 160 R HA 0.434 4.774 4.340 -0.000 0.000 0.308 160 R C -0.902 175.401 176.300 0.006 0.000 1.029 160 R CA -0.310 55.790 56.100 0.001 0.000 0.929 160 R CB 1.415 31.715 30.300 -0.000 0.000 1.046 160 R HN 0.078 nan 8.270 nan 0.000 0.461 161 V N 6.222 126.143 119.914 0.012 0.000 2.372 161 V HA 0.115 4.235 4.120 -0.000 0.000 0.261 161 V C 0.270 176.379 176.094 0.024 0.000 1.055 161 V CA -0.161 62.151 62.300 0.020 0.000 0.930 161 V CB 0.578 32.412 31.823 0.019 0.000 1.031 161 V HN 0.455 nan 8.190 nan 0.000 0.479 162 L N 3.313 124.555 121.223 0.032 0.000 2.365 162 L HA 0.460 4.800 4.340 -0.000 0.000 0.267 162 L C 0.740 177.637 176.870 0.045 0.000 1.033 162 L CA -0.421 54.441 54.840 0.037 0.000 0.802 162 L CB 0.375 42.458 42.059 0.040 0.000 1.267 162 L HN 0.504 nan 8.230 nan 0.000 0.457 163 E N 1.037 121.263 120.200 0.044 0.000 2.653 163 E HA -0.101 4.249 4.350 -0.000 0.000 0.264 163 E C -0.437 176.199 176.600 0.061 0.000 0.949 163 E CA 0.059 56.487 56.400 0.047 0.000 0.953 163 E CB 0.332 30.058 29.700 0.045 0.000 0.925 163 E HN 0.388 nan 8.360 nan 0.000 0.475 164 N N 0.914 119.652 118.700 0.062 0.000 2.415 164 N HA 0.259 4.999 4.740 -0.000 0.000 0.248 164 N C -0.704 174.854 175.510 0.079 0.000 1.271 164 N CA 0.452 53.547 53.050 0.075 0.000 0.913 164 N CB 1.255 39.785 38.487 0.073 0.000 1.129 164 N HN 0.511 nan 8.380 nan 0.000 0.444 165 A N 0.667 123.541 122.820 0.089 0.000 2.605 165 A HA 0.462 4.782 4.320 -0.000 0.000 0.294 165 A C -1.712 175.932 177.584 0.099 0.000 1.062 165 A CA -0.618 51.471 52.037 0.086 0.000 0.682 165 A CB 1.056 20.097 19.000 0.068 0.000 1.278 165 A HN 0.445 nan 8.150 nan 0.000 0.410 166 L N 2.168 123.463 121.223 0.119 0.000 2.295 166 L HA 0.667 5.007 4.340 -0.000 0.000 0.281 166 L C -1.117 175.842 176.870 0.148 0.000 1.018 166 L CA -0.303 54.639 54.840 0.170 0.000 0.841 166 L CB 1.233 43.426 42.059 0.224 0.000 1.218 166 L HN 0.459 nan 8.230 nan 0.000 0.424 167 V N 7.627 127.597 119.914 0.094 0.000 2.357 167 V HA 0.520 4.640 4.120 -0.000 0.000 0.284 167 V C -2.022 174.009 176.094 -0.105 0.000 1.018 167 V CA -1.367 60.928 62.300 -0.008 0.000 0.841 167 V CB 1.181 32.954 31.823 -0.083 0.000 0.991 167 V HN 0.652 nan 8.190 nan 0.000 0.437 168 P HA 0.292 nan 4.420 nan 0.000 0.274 168 P C -2.819 174.163 177.300 -0.531 0.000 1.237 168 P CA -2.065 60.664 63.100 -0.617 0.000 0.793 168 P CB 0.312 31.828 31.700 -0.307 0.000 0.977 169 P HA -0.008 nan 4.420 nan 0.000 0.261 169 P C 0.490 177.634 177.300 -0.260 0.000 1.173 169 P CA 0.950 63.801 63.100 -0.416 0.000 0.760 169 P CB -0.327 31.132 31.700 -0.402 0.000 0.783 170 M N 0.406 119.890 119.600 -0.195 0.000 2.136 170 M HA -0.242 4.238 4.480 -0.000 0.000 0.194 170 M C 0.630 176.856 176.300 -0.123 0.000 0.337 170 M CA 1.192 56.408 55.300 -0.139 0.000 0.385 170 M CB -1.986 30.544 32.600 -0.117 0.000 1.066 170 M HN 0.620 nan 8.290 nan 0.000 0.943 171 G N -0.101 108.617 108.800 -0.136 0.000 2.815 171 G HA2 0.863 4.823 3.960 -0.000 0.000 0.305 171 G HA3 0.863 4.823 3.960 -0.000 0.000 0.305 171 G C -1.425 173.410 174.900 -0.109 0.000 1.277 171 G CA -0.647 44.388 45.100 -0.108 0.000 0.795 171 G HN 0.432 nan 8.290 nan 0.000 0.528 172 E N -1.045 119.106 120.200 -0.083 0.000 2.412 172 E HA 0.669 5.019 4.350 -0.000 0.000 0.279 172 E C -1.484 175.088 176.600 -0.046 0.000 0.984 172 E CA -0.943 55.410 56.400 -0.078 0.000 0.788 172 E CB 2.030 31.691 29.700 -0.065 0.000 1.277 172 E HN 0.380 nan 8.360 nan 0.000 0.455 173 S N -0.267 115.408 115.700 -0.041 0.000 2.632 173 S HA 0.896 5.366 4.470 -0.000 0.000 0.289 173 S C -1.232 173.369 174.600 0.001 0.000 1.115 173 S CA -0.798 57.398 58.200 -0.008 0.000 0.889 173 S CB 1.869 65.074 63.200 0.008 0.000 1.116 173 S HN 0.712 nan 8.310 nan 0.000 0.486 174 A N 0.962 123.793 122.820 0.018 0.000 2.449 174 A HA 0.861 5.181 4.320 -0.000 0.000 0.302 174 A C -1.318 176.287 177.584 0.035 0.000 1.048 174 A CA -0.637 51.416 52.037 0.026 0.000 0.708 174 A CB 1.252 20.265 19.000 0.021 0.000 1.274 174 A HN 0.601 nan 8.150 nan 0.000 0.410 175 V N 1.404 121.343 119.914 0.043 0.000 2.962 175 V HA 0.419 4.539 4.120 -0.000 0.000 0.313 175 V C -0.513 175.603 176.094 0.036 0.000 1.099 175 V CA -0.994 61.331 62.300 0.042 0.000 0.971 175 V CB 2.301 34.157 31.823 0.054 0.000 1.028 175 V HN 0.904 nan 8.190 nan 0.000 0.430 176 K N 2.379 122.797 120.400 0.029 0.000 2.412 176 K HA 0.508 4.828 4.320 -0.000 0.000 0.281 176 K C -0.606 176.007 176.600 0.021 0.000 1.027 176 K CA 0.357 56.658 56.287 0.023 0.000 0.989 176 K CB 0.507 33.018 32.500 0.019 0.000 0.935 176 K HN 0.519 nan 8.250 nan 0.000 0.475 184 N N 1.043 119.714 118.700 -0.048 0.000 2.455 184 N HA 0.540 5.280 4.740 -0.000 0.000 0.280 184 N C -1.298 174.163 175.510 -0.082 0.000 1.055 184 N CA -0.280 52.736 53.050 -0.056 0.000 0.961 184 N CB 0.200 38.666 38.487 -0.036 0.000 1.121 184 N HN 0.516 nan 8.380 nan 0.000 0.476 185 I N 2.584 123.077 120.570 -0.129 0.000 2.315 185 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 185 I C 0.269 176.336 176.117 -0.083 0.000 1.006 185 I CA -0.519 60.665 61.300 -0.193 0.000 1.265 185 I CB 1.116 38.819 38.000 -0.495 0.000 1.387 185 I HN 0.571 nan 8.210 nan 0.000 0.475 186 T N 3.184 117.728 114.554 -0.017 0.000 2.912 186 T HA 0.756 5.106 4.350 -0.000 0.000 0.288 186 T C -0.830 173.972 174.700 0.169 0.000 1.030 186 T CA -0.747 61.379 62.100 0.043 0.000 1.020 186 T CB 1.937 70.800 68.868 -0.009 0.000 1.056 186 T HN 0.545 nan 8.240 nan 0.000 0.480 187 Y N -0.951 119.377 120.300 0.046 0.000 2.565 187 Y HA 0.726 5.276 4.550 -0.000 0.000 0.330 187 Y C -1.221 174.724 175.900 0.074 0.000 1.150 187 Y CA -1.432 56.718 58.100 0.084 0.000 1.055 187 Y CB 1.275 39.842 38.460 0.178 0.000 1.337 187 Y HN 0.848 nan 8.280 nan 0.000 0.457 188 R N 1.075 121.672 120.500 0.161 0.000 2.923 188 R HA 0.854 5.194 4.340 -0.000 0.000 0.252 188 R C -0.915 175.520 176.300 0.224 0.000 1.130 188 R CA -0.787 55.360 56.100 0.078 0.000 1.043 188 R CB 2.035 32.358 30.300 0.037 0.000 1.205 188 R HN 0.923 nan 8.270 nan 0.000 0.495 189 T N -2.217 112.427 114.554 0.149 0.000 2.906 189 T HA 0.551 4.901 4.350 -0.000 0.000 0.295 189 T C -0.145 174.608 174.700 0.087 0.000 1.075 189 T CA -0.830 61.358 62.100 0.147 0.000 1.005 189 T CB 1.168 70.125 68.868 0.147 0.000 1.136 189 T HN 0.359 nan 8.240 nan 0.000 0.498 190 I N 3.559 124.178 120.570 0.081 0.000 2.353 190 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 190 I C 0.477 176.617 176.117 0.038 0.000 0.992 190 I CA -0.894 60.444 61.300 0.063 0.000 1.268 190 I CB 1.150 39.193 38.000 0.072 0.000 1.387 190 I HN 0.818 nan 8.210 nan 0.000 0.478 191 N N 4.038 122.746 118.700 0.014 0.000 2.443 191 N HA 0.101 4.841 4.740 -0.000 0.000 0.294 191 N C 0.356 175.791 175.510 -0.124 0.000 1.289 191 N CA -0.465 52.547 53.050 -0.063 0.000 0.966 191 N CB 0.239 38.683 38.487 -0.072 0.000 1.122 191 N HN 0.346 nan 8.380 nan 0.000 0.569 192 D N -1.505 118.703 120.400 -0.319 0.000 2.265 192 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 192 D C 0.677 176.725 176.300 -0.420 0.000 0.977 192 D CA 1.443 55.185 54.000 -0.431 0.000 0.871 192 D CB -0.307 40.038 40.800 -0.759 0.000 0.925 192 D HN 0.582 nan 8.370 nan 0.000 0.485 193 Y N -1.114 119.187 120.300 0.002 0.000 2.457 193 Y HA 0.297 4.847 4.550 -0.000 0.000 0.263 193 Y C 1.911 177.812 175.900 0.001 0.000 1.164 193 Y CA -0.111 57.986 58.100 -0.004 0.000 1.274 193 Y CB 0.757 39.211 38.460 -0.011 0.000 1.097 193 Y HN -0.009 nan 8.280 nan 0.000 0.523 194 G N 0.613 109.465 108.800 0.087 0.000 2.179 194 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 194 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 194 G C 0.195 175.142 174.900 0.079 0.000 0.977 194 G CA 0.023 45.167 45.100 0.072 0.000 0.641 194 G HN 0.575 nan 8.290 nan 0.000 0.533 195 A N -0.143 122.737 122.820 0.101 0.000 2.303 195 A HA 0.812 5.132 4.320 -0.000 0.000 0.317 195 A C 0.441 178.062 177.584 0.063 0.000 1.149 195 A CA -0.589 51.496 52.037 0.081 0.000 0.822 195 A CB 0.787 19.843 19.000 0.093 0.000 1.131 195 A HN 0.775 nan 8.150 nan 0.000 0.493 196 L N 2.491 123.742 121.223 0.048 0.000 2.418 196 L HA 0.185 4.525 4.340 -0.000 0.000 0.274 196 L C 1.351 178.240 176.870 0.032 0.000 1.135 196 L CA -0.317 54.547 54.840 0.041 0.000 0.870 196 L CB 0.508 42.586 42.059 0.032 0.000 1.154 196 L HN 0.983 nan 8.230 nan 0.000 0.462 197 T N 1.879 116.450 114.554 0.029 0.000 2.701 197 T HA 0.245 4.595 4.350 -0.000 0.000 0.303 197 T C -2.357 172.335 174.700 -0.013 0.000 1.030 197 T CA -1.432 60.675 62.100 0.011 0.000 1.010 197 T CB 0.157 69.030 68.868 0.008 0.000 1.007 197 T HN 0.350 nan 8.240 nan 0.000 0.532 198 P HA 0.215 nan 4.420 nan 0.000 0.271 198 P C -0.322 176.921 177.300 -0.094 0.000 1.216 198 P CA -0.506 62.565 63.100 -0.048 0.000 0.771 198 P CB 0.362 32.038 31.700 -0.042 0.000 0.864 199 K N 3.363 123.711 120.400 -0.086 0.000 2.530 199 K HA 0.041 4.361 4.320 -0.000 0.000 0.280 199 K C -0.103 176.383 176.600 -0.189 0.000 1.004 199 K CA 0.704 56.916 56.287 -0.126 0.000 1.071 199 K CB -0.061 32.394 32.500 -0.076 0.000 0.876 199 K HN 0.456 nan 8.250 nan 0.000 0.487 200 M N 2.051 121.443 119.600 -0.348 0.000 2.716 200 M HA 0.225 4.705 4.480 -0.000 0.000 0.307 200 M C -0.569 175.566 176.300 -0.275 0.000 1.223 200 M CA -0.786 54.280 55.300 -0.390 0.000 0.871 200 M CB 2.536 34.716 32.600 -0.699 0.000 1.739 200 M HN 0.521 nan 8.290 nan 0.000 0.475 201 T N 1.003 115.499 114.554 -0.096 0.000 2.771 201 T HA 0.326 4.676 4.350 -0.000 0.000 0.291 201 T C 0.339 175.146 174.700 0.178 0.000 0.954 201 T CA -0.436 61.676 62.100 0.020 0.000 1.045 201 T CB 0.683 69.560 68.868 0.014 0.000 0.917 201 T HN 0.796 nan 8.240 nan 0.000 0.484 202 G N 3.272 112.160 108.800 0.146 0.000 2.563 202 G HA2 0.335 4.295 3.960 -0.000 0.000 0.295 202 G HA3 0.335 4.295 3.960 -0.000 0.000 0.295 202 G C 0.074 175.050 174.900 0.126 0.000 0.874 202 G CA -0.318 44.840 45.100 0.096 0.000 1.642 202 G HN 0.648 nan 8.290 nan 0.000 0.483 203 V N 5.080 125.187 119.914 0.322 0.000 2.461 203 V HA 0.179 4.299 4.120 -0.000 0.000 0.275 203 V C 0.673 176.949 176.094 0.303 0.000 1.047 203 V CA -0.969 61.471 62.300 0.233 0.000 0.955 203 V CB 1.077 33.016 31.823 0.194 0.000 0.988 203 V HN 0.564 nan 8.190 nan 0.000 0.471 204 M N 3.753 123.465 119.600 0.188 0.000 2.113 204 M HA 0.245 4.725 4.480 -0.000 0.000 0.288 204 M C 0.506 176.875 176.300 0.115 0.000 1.225 204 M CA 0.182 55.581 55.300 0.166 0.000 1.148 204 M CB -0.094 32.561 32.600 0.091 0.000 1.388 204 M HN 0.925 nan 8.290 nan 0.000 0.469 205 E N 0.000 120.251 120.200 0.084 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.425 56.400 0.042 0.000 0.976 205 E CB 0.000 29.711 29.700 0.019 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440