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_E 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 1.107 120.892 119.914 -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 62.541 62.300 -0.175 0.000 0.938 2 V CB 0.643 32.272 31.823 -0.324 0.000 0.986 2 V HN 1.412 nan 8.190 nan 0.000 0.467 3 A N 5.468 128.255 122.820 -0.055 0.000 2.414 3 A HA 0.828 5.148 4.320 0.000 0.000 0.306 3 A C -0.856 176.716 177.584 -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 -1.282 121.538 122.820 -0.001 0.000 2.599 6 A HA 0.668 4.988 4.320 0.000 0.000 0.290 6 A C 0.618 178.197 177.584 -0.007 0.000 1.101 6 A CA 0.337 52.375 52.037 0.003 0.000 0.674 6 A CB 0.467 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 0.438 175.111 174.700 -0.045 0.000 1.035 7 T CA 0.331 62.424 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 1.127 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 -0.540 175.506 176.094 -0.081 0.000 1.034 9 V CA -0.987 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 5.092 125.642 120.570 -0.033 0.000 2.312 10 I HA 0.260 4.430 4.170 0.000 0.000 0.291 10 I C -0.343 175.772 176.117 -0.003 0.000 1.031 10 I CA -0.513 60.801 61.300 0.023 0.000 1.293 10 I CB 0.423 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 0.397 4.947 4.550 0.000 0.000 0.345 11 Y C -2.112 173.730 175.900 -0.097 0.000 0.970 11 Y CA -2.283 55.767 58.100 -0.083 0.000 1.204 11 Y CB 1.170 39.541 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 -0.814 176.505 177.300 0.032 0.000 1.274 12 P CA -0.154 62.927 63.100 -0.031 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 0.992 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 -0.010 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 -1.054 118.782 119.800 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 2.055 121.851 119.914 -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 -0.235 0.000 0.907 18 V CB 1.708 33.288 31.823 -0.406 0.000 0.994 18 V HN 0.756 nan 8.190 nan 0.000 0.442 19 Q N 3.071 122.826 119.800 -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 2.651 31.365 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 -1.478 175.393 176.870 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 4.331 127.152 122.820 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 -0.240 51.805 52.037 0.013 0.000 0.800 21 A CB 0.595 19.599 19.000 0.007 0.000 1.045 21 A HN 0.870 nan 8.150 nan 0.000 0.489 22 V N 0.588 120.534 119.914 0.052 0.000 2.823 22 V HA 0.855 4.975 4.120 0.000 0.000 0.312 22 V C 0.000 176.133 176.094 0.064 0.000 1.072 22 V CA -0.169 62.169 62.300 0.062 0.000 0.937 22 V CB 1.656 33.553 31.823 0.123 0.000 1.013 22 V HN 1.224 nan 8.190 nan 0.000 0.430 23 T N -0.273 114.306 114.554 0.041 0.000 2.991 23 T HA 0.488 4.838 4.350 0.000 0.000 0.303 23 T C -0.947 173.780 174.700 0.044 0.000 1.015 23 T CA -0.573 61.557 62.100 0.049 0.000 1.007 23 T CB 1.593 70.483 68.868 0.036 0.000 1.034 23 T HN 0.781 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 -0.500 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 1.503 120.248 118.700 0.074 0.000 2.424 25 N HA 0.004 4.744 4.740 0.000 0.000 0.178 25 N C -0.997 174.557 175.510 0.072 0.000 1.060 25 N CA 0.452 53.539 53.050 0.062 0.000 0.901 25 N CB 0.163 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 1.844 122.309 120.400 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 -0.075 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 1.318 121.542 120.200 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 57.558 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 2.463 116.760 114.554 -0.429 0.000 2.823 30 T HA 0.622 4.972 4.350 0.000 0.000 0.279 30 T C -1.489 172.882 174.700 -0.550 0.000 0.998 30 T CA -0.228 61.680 62.100 -0.320 0.000 0.994 30 T CB 0.395 69.166 68.868 -0.162 0.000 0.960 30 T HN 0.483 nan 8.240 nan 0.000 0.448 31 Y N 1.359 121.634 120.300 -0.043 0.000 2.477 31 Y HA 0.515 5.065 4.550 0.000 0.000 0.347 31 Y C -0.315 175.509 175.900 -0.126 0.000 0.981 31 Y CA -1.140 56.918 58.100 -0.069 0.000 1.033 31 Y CB 1.503 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 4.603 125.863 121.223 0.062 0.000 2.260 32 L HA 0.376 4.716 4.340 0.000 0.000 0.289 32 L C -0.901 175.887 176.870 -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 0.200 61.270 61.300 -0.384 0.000 1.293 33 I CB 1.246 38.831 38.000 -0.692 0.000 1.403 33 I HN 0.541 nan 8.210 nan 0.000 0.484 34 Q N 4.782 124.593 119.800 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 1.322 117.220 115.700 0.330 0.000 2.540 35 S HA 0.780 5.250 4.470 0.000 0.000 0.275 35 S C -1.655 173.206 174.600 0.435 0.000 1.123 35 S CA -0.904 57.467 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 -2.447 174.137 176.519 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 2.203 122.280 119.914 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 0.392 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 0.397 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 55.834 56.400 0.424 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 -0.050 0.000 0.972 39 N CB 0.072 38.513 38.487 -0.076 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 -0.970 119.453 120.400 0.039 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 -0.803 119.177 119.914 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 4.892 125.370 120.400 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 0.001 56.387 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 0.813 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 0.002 108.829 108.800 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 1.235 176.087 174.900 -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 -0.012 120.425 120.500 -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 -0.237 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 -0.211 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 -0.829 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 0.198 nan 8.210 nan 0.000 0.420 50 V N 3.925 123.934 119.914 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 61.126 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 -1.889 175.546 177.300 0.226 0.000 1.205 52 P CA -1.387 61.751 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 64.166 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 -0.067 121.321 121.223 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 0.555 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 -0.509 175.329 175.800 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 40.151 39.000 0.047 0.000 1.365 55 F HN 0.541 nan 8.300 nan 0.000 0.475 56 A N 2.192 125.049 122.820 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 2.818 122.445 119.600 0.046 0.000 2.046 57 M HA 0.279 4.759 4.480 0.000 0.000 0.309 57 M C -0.780 175.580 176.300 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 0.176 0.000 1.474 57 M HN 0.581 nan 8.290 nan 0.000 0.415 58 K N 2.345 122.789 120.400 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 1.401 33.915 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 -0.290 3.670 3.960 0.000 0.000 0.278 59 G HA3 -0.290 3.670 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 -0.746 44.374 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 2.588 123.030 120.400 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 0.904 121.146 120.200 0.071 0.000 2.256 62 E HA 0.496 4.846 4.350 0.000 0.000 0.268 62 E C -1.340 175.298 176.600 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 0.200 nan 8.380 nan 0.000 0.499 64 T N 1.112 115.611 114.554 -0.091 0.000 2.807 64 T HA 0.481 4.831 4.350 0.000 0.000 0.279 64 T C -0.659 173.992 174.700 -0.082 0.000 0.993 64 T CA -0.472 61.590 62.100 -0.063 0.000 0.970 64 T CB 0.491 69.325 68.868 -0.056 0.000 0.950 64 T HN 0.150 nan 8.240 nan 0.000 0.441 65 L N 3.614 124.827 121.223 -0.016 0.000 2.343 65 L HA 0.627 4.967 4.340 0.000 0.000 0.275 65 L C 0.475 177.348 176.870 0.005 0.000 1.056 65 L CA -0.975 53.870 54.840 0.010 0.000 0.804 65 L CB 0.924 43.021 42.059 0.064 0.000 1.203 65 L HN 0.351 nan 8.230 nan 0.000 0.440 66 R N 3.830 124.342 120.500 0.020 0.000 2.439 66 R HA 0.535 4.875 4.340 0.000 0.000 0.310 66 R C -1.165 175.185 176.300 0.085 0.000 0.955 66 R CA -0.647 55.474 56.100 0.034 0.000 0.853 66 R CB 1.812 32.123 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 -0.041 176.283 176.117 0.346 0.000 1.008 67 I CA -0.457 60.966 61.300 0.206 0.000 1.226 67 I CB 0.991 39.097 38.000 0.175 0.000 1.371 67 I HN 0.293 nan 8.210 nan 0.000 0.468 68 L N 5.147 126.549 121.223 0.298 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 1.041 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 2.152 122.683 120.400 0.219 0.000 2.342 69 D HA 0.220 4.860 4.640 0.000 0.000 0.260 69 D C 0.511 176.659 176.300 -0.252 0.000 1.278 69 D CA 0.126 54.020 54.000 -0.177 0.000 0.910 69 D CB 1.437 42.217 40.800 -0.033 0.000 1.079 69 D HN 0.616 nan 8.370 nan 0.000 0.496 70 A N 3.275 125.825 122.820 -0.451 0.000 2.348 70 A HA 0.163 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 0.055 51.903 52.037 -0.314 0.000 0.885 70 A CB -0.429 18.420 19.000 -0.251 0.000 0.933 70 A HN 0.580 nan 8.150 nan 0.000 0.506 71 T N -2.222 111.980 114.554 -0.586 0.000 2.795 71 T HA 0.076 4.426 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 0.301 62.113 62.100 -0.479 0.000 1.071 71 T CB 0.451 68.936 68.868 -0.639 0.000 0.988 71 T HN 0.334 nan 8.240 nan 0.000 0.543 72 N N 0.289 118.883 118.700 -0.177 0.000 2.458 72 N HA 0.137 4.877 4.740 0.000 0.000 0.274 72 N C -0.328 175.140 175.510 -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 0.528 119.182 118.700 -0.078 0.000 2.776 73 N HA -0.154 4.586 4.740 0.000 0.000 0.249 73 N C 0.001 175.490 175.510 -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 37.870 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 0.363 176.327 176.000 -0.060 0.000 0.915 74 Q CA 0.399 56.163 55.803 -0.065 0.000 0.943 74 Q CB 0.585 29.278 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 4.687 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 52.719 54.840 -0.059 0.000 0.803 75 L CB 0.746 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 0.166 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 1.483 121.344 119.800 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 56.256 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 -0.455 119.955 120.400 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 41.230 40.800 -0.029 0.000 0.992 78 D HN 0.160 nan 8.370 nan 0.000 0.502 79 R N -0.235 120.231 120.500 -0.056 0.000 2.739 79 R HA 0.205 4.545 4.340 0.000 0.000 0.266 79 R C -1.474 174.832 176.300 0.010 0.000 1.044 79 R CA -0.592 55.444 56.100 -0.107 0.000 0.885 79 R CB 0.991 31.220 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 56.751 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 1.044 117.029 115.700 0.476 0.000 2.538 81 S HA 0.336 4.806 4.470 0.000 0.000 0.288 81 S C -1.185 173.589 174.600 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 -0.102 0.000 2.276 82 L HA 0.725 5.065 4.340 0.000 0.000 0.286 82 L C -1.598 174.905 176.870 -0.612 0.000 1.061 82 L CA 0.278 54.864 54.840 -0.423 0.000 0.807 82 L CB -0.242 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 3.078 122.797 119.950 -0.385 0.000 2.618 83 F HA 0.616 5.143 4.527 0.000 0.000 0.332 83 F C -1.010 174.424 175.800 -0.611 0.000 1.061 83 F CA -0.165 57.666 58.000 -0.282 0.000 0.974 83 F CB 1.527 40.449 39.000 -0.130 0.000 1.310 83 F HN 0.388 nan 8.300 nan 0.000 0.491 84 W N 2.566 123.896 121.300 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 4.172 123.770 119.600 -0.004 0.000 2.180 85 M HA 0.532 5.012 4.480 0.000 0.000 0.350 85 M C -1.511 174.643 176.300 -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 1.496 121.210 119.914 -0.333 0.000 2.443 87 V HA 0.395 4.515 4.120 0.000 0.000 0.293 87 V C -0.357 175.679 176.094 -0.097 0.000 1.021 87 V CA -0.775 61.439 62.300 -0.144 0.000 0.848 87 V CB 1.442 33.217 31.823 -0.080 0.000 0.998 87 V HN 0.576 nan 8.190 nan 0.000 0.424 88 K N 3.754 124.158 120.400 0.006 0.000 2.221 88 K HA 0.832 5.152 4.320 0.000 0.000 0.258 88 K C -0.548 176.048 176.600 -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 34.546 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 -0.470 177.144 177.584 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 0.780 nan 8.150 nan 0.000 0.495 90 I N 5.042 125.680 120.570 0.114 0.000 2.406 90 I HA 0.182 4.352 4.170 0.000 0.000 0.293 90 I C -1.772 174.471 176.117 0.211 0.000 1.101 90 I CA -1.468 59.909 61.300 0.129 0.000 1.334 90 I CB 0.974 39.015 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 -0.455 176.847 177.300 0.002 0.000 1.228 91 P CA -0.392 62.773 63.100 0.109 0.000 0.786 91 P CB 0.769 32.555 31.700 0.144 0.000 0.927 92 S N 3.207 118.857 115.700 -0.083 0.000 2.572 92 S HA 0.141 4.611 4.470 0.000 0.000 0.279 92 S C 0.816 175.394 174.600 -0.038 0.000 1.341 92 S CA -0.815 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 3.633 123.219 119.600 -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 32.369 32.600 -0.012 0.000 1.893 93 M HN 0.824 nan 8.290 nan 0.000 0.456 94 D N 5.443 125.831 120.400 -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 0.663 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 1.655 117.349 115.700 -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 1.283 59.479 58.200 -0.008 0.000 1.038 96 S CB -0.244 62.950 63.200 -0.009 0.000 0.872 96 S HN 0.276 nan 8.310 nan 0.000 0.456 97 K N 1.533 121.929 120.400 -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 -0.369 32.129 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 -0.135 4.205 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 -1.651 112.902 114.554 -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 62.229 62.100 -0.002 0.000 0.928 99 T CB -0.200 68.667 68.868 -0.002 0.000 1.029 99 T HN 0.757 nan 8.240 nan 0.000 0.554 100 E N 1.038 121.237 120.200 -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 1.689 120.389 118.700 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 0.570 4.920 4.350 0.000 0.000 0.299 102 T C -1.058 173.645 174.700 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 2.075 123.302 121.223 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 1.535 43.600 42.059 0.010 0.000 1.232 103 L HN 0.872 nan 8.230 nan 0.000 0.413 104 Q N 4.361 124.171 119.800 0.017 0.000 2.271 104 Q HA 0.550 4.890 4.340 0.000 0.000 0.258 104 Q C -1.221 174.796 176.000 0.030 0.000 0.936 104 Q CA -0.567 55.251 55.803 0.025 0.000 0.909 104 Q CB 1.923 30.677 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 -0.223 176.676 176.870 0.049 0.000 1.058 105 L CA -0.672 54.190 54.840 0.036 0.000 0.809 105 L CB 1.133 43.212 42.059 0.033 0.000 1.179 105 L HN 0.616 nan 8.230 nan 0.000 0.429 106 A N 5.855 128.701 122.820 0.042 0.000 2.280 106 A HA 0.538 4.858 4.320 0.000 0.000 0.320 106 A C -0.244 177.351 177.584 0.019 0.000 1.366 106 A CA -0.559 51.505 52.037 0.045 0.000 0.938 106 A CB 0.136 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 4.501 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 4.804 120.442 115.700 -0.104 0.000 2.454 109 S HA 0.541 5.011 4.470 0.000 0.000 0.306 109 S C -0.499 174.035 174.600 -0.111 0.000 1.100 109 S CA -0.718 57.429 58.200 -0.087 0.000 1.087 109 S CB 1.580 64.739 63.200 -0.068 0.000 1.019 109 S HN 0.532 nan 8.310 nan 0.000 0.480 110 R N 3.564 124.023 120.500 -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 0.351 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 -0.979 175.066 176.117 -0.120 0.000 1.101 111 I CA -1.352 59.979 61.300 0.051 0.000 1.031 111 I CB 2.344 40.312 38.000 -0.052 0.000 1.231 111 I HN 0.434 nan 8.210 nan 0.000 0.427 112 K N 3.195 123.342 120.400 -0.422 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 3.669 124.380 121.223 -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 -0.437 0.000 0.973 113 L CA -0.208 54.323 54.840 -0.514 0.000 0.842 113 L CB 0.851 42.706 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 57.183 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 5.373 125.826 120.300 0.256 0.000 2.465 115 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 115 Y C -0.048 175.992 175.900 0.233 0.000 1.102 115 Y CA -0.606 57.623 58.100 0.215 0.000 1.358 115 Y CB 0.455 39.082 38.460 0.277 0.000 1.213 115 Y HN 0.556 nan 8.280 nan 0.000 0.525 116 R N 8.786 129.169 120.500 -0.196 0.000 2.310 116 R HA 0.448 4.788 4.340 0.000 0.000 0.316 116 R C -2.989 173.136 176.300 -0.291 0.000 1.004 116 R CA -2.204 53.821 56.100 -0.125 0.000 0.900 116 R CB 0.770 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 0.359 63.370 63.100 -0.147 0.000 0.763 117 P CB 1.034 32.727 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 1.291 178.872 177.584 -0.006 0.000 1.158 118 A CA 1.503 53.526 52.037 -0.024 0.000 0.665 118 A CB -0.672 18.324 19.000 -0.007 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 4.876 127.692 122.820 -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 18.575 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 0.536 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 -1.725 53.178 54.840 0.104 0.000 0.819 122 L CB 0.040 42.157 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 -1.789 61.349 63.100 0.062 0.000 0.824 123 P CB 0.896 32.602 31.700 0.011 0.000 1.038 124 P HA -0.195 nan 4.420 nan 0.000 0.216 124 P C 0.906 177.943 177.300 -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 -0.900 119.370 120.400 -0.216 0.000 2.347 125 D HA -0.095 4.545 4.640 0.000 0.000 0.213 125 D C 1.518 177.773 176.300 -0.075 0.000 0.985 125 D CA 0.526 54.455 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 -0.166 119.596 119.800 -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 0.006 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 54.828 52.037 0.118 0.000 0.655 128 A CB -1.190 17.883 19.000 0.123 0.000 0.839 128 A HN 0.722 nan 8.150 nan 0.000 0.454 129 E N 0.394 120.673 120.200 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 58.192 56.400 0.146 0.000 0.810 129 E CB -0.482 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 32.133 32.500 0.018 0.000 0.787 130 K HN 0.168 nan 8.250 nan 0.000 0.488 131 L N 1.173 122.368 121.223 -0.046 0.000 2.426 131 L HA 0.071 4.411 4.340 0.000 0.000 0.271 131 L C -0.150 176.573 176.870 -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 -0.373 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 -0.074 0.000 1.210 132 R HN 0.389 nan 8.270 nan 0.000 0.479 133 F N -0.159 119.766 119.950 -0.042 0.000 2.577 133 F HA 0.572 5.099 4.527 0.000 0.000 0.318 133 F C 0.020 175.807 175.800 -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 1.584 122.187 120.500 0.172 0.000 2.483 134 R HA 0.777 5.117 4.340 0.000 0.000 0.303 134 R C -0.639 175.714 176.300 0.088 0.000 0.987 134 R CA -0.532 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 55.820 56.100 0.044 0.000 1.089 135 R CB 1.495 31.809 30.300 0.025 0.000 1.098 135 R HN 0.687 nan 8.270 nan 0.000 0.526 136 S N -1.769 113.945 115.700 0.024 0.000 2.794 136 S HA 0.691 5.161 4.470 0.000 0.000 0.299 136 S C 0.282 174.889 174.600 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 0.812 178.401 177.584 0.008 0.000 1.233 137 A CA 0.491 52.532 52.037 0.008 0.000 0.907 137 A CB -0.744 18.259 19.000 0.006 0.000 0.967 137 A HN 0.780 nan 8.150 nan 0.000 0.512 138 N N -0.625 118.081 118.700 0.010 0.000 2.499 138 N HA 0.090 4.830 4.740 0.000 0.000 0.182 138 N C 0.434 175.952 175.510 0.014 0.000 1.034 138 N CA 0.760 53.816 53.050 0.011 0.000 0.882 138 N CB 0.162 38.655 38.487 0.011 0.000 1.125 138 N HN 0.200 nan 8.380 nan 0.000 0.436 139 S N -0.397 115.314 115.700 0.018 0.000 2.632 139 S HA 0.590 5.060 4.470 0.000 0.000 0.289 139 S C -1.405 173.214 174.600 0.032 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 0.588 4.928 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 55.022 54.840 0.076 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 4.704 125.890 121.223 -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 54.029 54.840 -0.266 0.000 0.809 142 L CB 0.760 42.668 42.059 -0.251 0.000 1.179 142 L HN 0.668 nan 8.230 nan 0.000 0.429 143 I N 3.824 124.192 120.570 -0.337 0.000 2.354 143 I HA 0.336 4.506 4.170 0.000 0.000 0.286 143 I C -0.506 175.465 176.117 -0.243 0.000 1.007 143 I CA -0.318 60.848 61.300 -0.223 0.000 1.167 143 I CB 1.296 39.210 38.000 -0.144 0.000 1.320 143 I HN 0.524 nan 8.210 nan 0.000 0.458 144 N N 9.666 128.247 118.700 -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 -1.537 112.967 114.554 -0.084 0.000 2.754 146 T HA 0.291 4.642 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 -0.148 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 -0.418 31.009 31.700 -0.456 0.000 1.383 148 Y N -1.118 119.074 120.300 -0.180 0.000 2.409 148 Y HA 0.391 4.941 4.550 0.000 0.000 0.339 148 Y C 0.686 176.408 175.900 -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 2.717 122.873 120.300 -0.240 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 38.567 38.460 -0.361 0.000 1.271 149 Y HN 0.330 nan 8.280 nan 0.000 0.550 150 L N 3.791 125.045 121.223 0.052 0.000 2.316 150 L HA 0.308 4.648 4.340 0.000 0.000 0.280 150 L C -0.308 176.621 176.870 0.098 0.000 1.006 150 L CA -0.566 54.303 54.840 0.047 0.000 0.836 150 L CB 1.311 43.362 42.059 -0.015 0.000 1.221 150 L HN 0.602 nan 8.230 nan 0.000 0.418 151 T N 2.913 117.540 114.554 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 0.178 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 1.880 123.176 121.223 0.121 0.000 2.295 155 L HA 0.280 4.620 4.340 0.000 0.000 0.288 155 L C -0.370 176.544 176.870 0.073 0.000 1.079 155 L CA -0.031 54.889 54.840 0.134 0.000 0.830 155 L CB 0.545 42.684 42.059 0.133 0.000 1.200 155 L HN 0.065 nan 8.230 nan 0.000 0.438 156 N N 3.713 122.446 118.700 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 1.085 178.648 177.584 -0.034 0.000 1.273 157 A CA 0.169 52.175 52.037 -0.052 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 2.453 117.001 114.554 -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 0.455 nan 8.240 nan 0.000 0.490 160 R N 1.748 122.245 120.500 -0.004 0.000 2.297 160 R HA 0.434 4.774 4.340 0.000 0.000 0.308 160 R C -0.903 175.401 176.300 0.006 0.000 1.029 160 R CA -0.310 55.790 56.100 0.001 0.000 0.929 160 R CB 1.416 31.716 30.300 -0.000 0.000 1.046 160 R HN 0.078 nan 8.270 nan 0.000 0.461 161 V N 6.220 126.142 119.914 0.012 0.000 2.372 161 V HA 0.115 4.235 4.120 0.000 0.000 0.261 161 V C 0.269 176.378 176.094 0.024 0.000 1.055 161 V CA -0.162 62.151 62.300 0.020 0.000 0.930 161 V CB 0.578 32.413 31.823 0.019 0.000 1.031 161 V HN 0.455 nan 8.190 nan 0.000 0.479 162 L N 3.312 124.554 121.223 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 1.037 121.264 120.200 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 0.915 119.652 118.700 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 39.786 38.487 0.073 0.000 1.129 164 N HN 0.511 nan 8.380 nan 0.000 0.444 165 A N 0.669 123.542 122.820 0.089 0.000 2.605 165 A HA 0.462 4.782 4.320 0.000 0.000 0.294 165 A C -1.711 175.932 177.584 0.099 0.000 1.062 165 A CA -0.618 51.471 52.037 0.086 0.000 0.682 165 A CB 1.057 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 2.169 123.463 121.223 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 1.232 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 7.626 127.597 119.914 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 1.182 32.955 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 -2.819 174.162 177.300 -0.531 0.000 1.237 168 P CA -2.067 60.663 63.100 -0.617 0.000 0.793 168 P CB 0.314 31.830 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 0.951 63.802 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 0.405 119.888 119.600 -0.194 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 56.409 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 -0.102 108.617 108.800 -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 -0.648 44.388 45.100 -0.108 0.000 0.795 171 G HN 0.431 nan 8.290 nan 0.000 0.528 172 E N -1.044 119.106 120.200 -0.083 0.000 2.412 172 E HA 0.669 5.019 4.350 0.000 0.000 0.279 172 E C -1.484 175.089 176.600 -0.046 0.000 0.984 172 E CA -0.943 55.410 56.400 -0.078 0.000 0.788 172 E CB 2.031 31.692 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 57.397 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 -0.513 175.602 176.094 0.036 0.000 1.099 175 V CA -0.995 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 2.381 122.798 120.400 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 0.358 56.658 56.287 0.023 0.000 0.989 176 K CB 0.506 33.017 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 -1.297 174.163 175.510 -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 38.665 38.487 -0.036 0.000 1.121 184 N HN 0.516 nan 8.380 nan 0.000 0.476 185 I N 2.585 123.078 120.570 -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 60.666 61.300 -0.193 0.000 1.265 185 I CB 1.114 38.818 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 -0.950 119.378 120.300 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 -1.431 56.719 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 1.077 121.674 120.500 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 2.036 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 0.550 4.900 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 70.124 68.868 0.147 0.000 1.136 189 T HN 0.359 nan 8.240 nan 0.000 0.498 190 I N 3.562 124.181 120.570 0.081 0.000 2.353 190 I HA 0.309 4.479 4.170 0.000 0.000 0.293 190 I C 0.478 176.618 176.117 0.038 0.000 0.992 190 I CA -0.893 60.444 61.300 0.063 0.000 1.268 190 I CB 1.147 39.190 38.000 0.072 0.000 1.387 190 I HN 0.818 nan 8.210 nan 0.000 0.478 191 N N 4.040 122.749 118.700 0.014 0.000 2.443 191 N HA 0.101 4.841 4.740 0.000 0.000 0.294 191 N C 0.356 175.792 175.510 -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 0.345 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 0.678 176.726 176.300 -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 -1.112 119.189 120.300 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 0.756 39.209 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 0.576 nan 8.290 nan 0.000 0.533 195 A N -0.144 122.737 122.820 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 2.491 123.743 121.223 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 -0.318 54.547 54.840 0.041 0.000 0.870 196 L CB 0.509 42.587 42.059 0.032 0.000 1.154 196 L HN 0.984 nan 8.230 nan 0.000 0.462 197 T N 1.878 116.449 114.554 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 0.156 69.029 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 -0.323 176.920 177.300 -0.094 0.000 1.216 198 P CA -0.507 62.565 63.100 -0.048 0.000 0.771 198 P CB 0.363 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 -0.104 176.383 176.600 -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 2.052 121.443 119.600 -0.348 0.000 2.716 200 M HA 0.225 4.706 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 -0.391 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 3.273 112.160 108.800 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 0.075 175.050 174.900 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 5.079 125.186 119.914 0.322 0.000 2.461 203 V HA 0.179 4.299 4.120 0.000 0.000 0.275 203 V C 0.674 176.950 176.094 0.303 0.000 1.047 203 V CA -0.968 61.471 62.300 0.233 0.000 0.955 203 V CB 1.076 33.015 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