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 3fd8_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTVKXGFIGF GKSANRYHLP YVXIRETLEV KTIFDLHVNE KAAAPFKEKG DATA SEQUENCE VNFTADLNEL LTDPEIELIT ICTPAHTHYD LAKQAILAGK SVIVEKPFCD DATA SEQUENCE TLEHAEELFA LGQEKGVVVX PYQNRRFDGD YLAXKQVVEQ GFLGEINEVE DATA SEQUENCE THIDYYRPGS ITEQGPKENG SFYGLGIHLX DRXIALFGRP DQVTYDIRNN DATA SEQUENCE EVSEAVDNYF DVDLHYGSKL KVKVKTNHSV ASPYPRFIVH GSNGSFIKYG DATA SEQUENCE EDQQENDLKA GIXPDAPGFG EDSPXYYGEV TYRNGNGDWI KKQIKTPVGD DATA SEQUENCE YGRYYDAVYE TLKNGAPQLV TKEQALTNIE ILEAGFLNPS PSVYHLKE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.968 176.870 0.164 0.000 1.165 3 L CA 0.000 54.897 54.840 0.094 0.000 0.813 3 L CB 0.000 42.094 42.059 0.059 0.000 0.961 4 T N -1.092 113.549 114.554 0.145 0.000 2.888 4 T HA 0.743 5.093 4.350 0.000 0.000 0.288 4 T C -0.827 173.987 174.700 0.191 0.000 1.063 4 T CA -0.538 61.679 62.100 0.196 0.000 1.010 4 T CB 1.934 70.861 68.868 0.099 0.000 1.214 4 T HN 0.250 nan 8.240 nan 0.000 0.533 5 V N 2.611 122.662 119.914 0.227 0.000 2.370 5 V HA 0.455 4.575 4.120 0.000 0.000 0.283 5 V C 0.254 176.406 176.094 0.097 0.000 1.023 5 V CA -0.826 61.572 62.300 0.163 0.000 0.857 5 V CB 1.309 33.276 31.823 0.239 0.000 0.985 5 V HN 0.811 nan 8.190 nan 0.000 0.443 9 F N 0.124 120.024 119.950 -0.083 0.000 2.520 9 F HA 0.631 5.158 4.527 0.000 0.000 0.322 9 F C 0.453 176.274 175.800 0.037 0.000 1.103 9 F CA -0.697 57.270 58.000 -0.054 0.000 0.926 9 F CB 2.343 41.295 39.000 -0.081 0.000 1.154 9 F HN 0.197 nan 8.300 nan 0.000 0.453 10 I N 3.744 124.449 120.570 0.224 0.000 2.412 10 I HA 0.570 4.740 4.170 0.000 0.000 0.279 10 I C 0.014 176.295 176.117 0.273 0.000 1.063 10 I CA -0.288 61.196 61.300 0.307 0.000 1.193 10 I CB 0.508 38.594 38.000 0.144 0.000 1.370 10 I HN 0.724 nan 8.210 nan 0.000 0.479 11 G N 4.760 113.715 108.800 0.259 0.000 2.931 11 G HA2 -0.110 3.850 3.960 0.000 0.000 0.675 11 G HA3 -0.110 3.850 3.960 0.000 0.000 0.675 11 G C -1.054 173.977 174.900 0.219 0.000 1.339 11 G CA -0.805 44.399 45.100 0.173 0.000 0.866 11 G HN 0.402 nan 8.290 nan 0.000 0.616 12 F N 3.035 122.974 119.950 -0.018 0.000 2.810 12 F HA 0.572 5.099 4.527 0.000 0.000 0.353 12 F C 0.991 176.779 175.800 -0.020 0.000 1.227 12 F CA 0.081 58.056 58.000 -0.042 0.000 1.210 12 F CB 0.176 39.197 39.000 0.035 0.000 1.039 12 F HN 0.805 nan 8.300 nan 0.000 0.509 13 G N 0.642 109.391 108.800 -0.085 0.000 2.531 13 G HA2 0.098 4.058 3.960 0.000 0.000 0.253 13 G HA3 0.098 4.058 3.960 0.000 0.000 0.253 13 G C 0.916 175.735 174.900 -0.135 0.000 1.439 13 G CA -0.237 44.794 45.100 -0.115 0.000 1.056 13 G HN 0.217 nan 8.290 nan 0.000 0.555 14 K N -0.742 119.631 120.400 -0.045 0.000 2.015 14 K HA -0.166 4.154 4.320 0.000 0.000 0.216 14 K C 2.780 179.416 176.600 0.059 0.000 1.052 14 K CA 2.119 58.403 56.287 -0.005 0.000 0.937 14 K CB -0.515 32.014 32.500 0.048 0.000 0.719 14 K HN 0.342 nan 8.250 nan 0.000 0.446 15 S N 0.425 116.221 115.700 0.159 0.000 2.365 15 S HA -0.219 4.251 4.470 0.000 0.000 0.225 15 S C 2.060 176.869 174.600 0.348 0.000 1.039 15 S CA 1.460 59.854 58.200 0.324 0.000 1.033 15 S CB -0.439 62.953 63.200 0.321 0.000 0.887 15 S HN 0.559 nan 8.310 nan 0.000 0.447 16 A N 2.054 124.978 122.820 0.174 0.000 1.969 16 A HA -0.063 4.257 4.320 0.000 0.000 0.218 16 A C 1.868 179.429 177.584 -0.038 0.000 1.169 16 A CA 1.179 53.253 52.037 0.061 0.000 0.635 16 A CB -0.430 18.472 19.000 -0.164 0.000 0.810 16 A HN 0.473 nan 8.150 nan 0.000 0.445 17 N N -1.276 117.368 118.700 -0.093 0.000 2.422 17 N HA -0.027 4.713 4.740 0.000 0.000 0.181 17 N C 1.738 177.236 175.510 -0.020 0.000 1.080 17 N CA 0.783 53.781 53.050 -0.087 0.000 0.893 17 N CB 0.088 38.464 38.487 -0.186 0.000 0.973 17 N HN 0.670 nan 8.380 nan 0.000 0.456 18 R N -0.556 119.921 120.500 -0.038 0.000 2.164 18 R HA 0.068 4.408 4.340 0.000 0.000 0.198 18 R C 0.765 176.941 176.300 -0.206 0.000 1.028 18 R CA 0.488 56.471 56.100 -0.195 0.000 1.083 18 R CB 0.123 30.176 30.300 -0.412 0.000 1.026 18 R HN 0.033 nan 8.270 nan 0.000 0.514 19 Y N -0.573 119.855 120.300 0.213 0.000 2.449 19 Y HA 0.290 4.840 4.550 0.000 0.000 0.254 19 Y C 1.515 177.415 175.900 0.001 0.000 1.140 19 Y CA -0.010 58.179 58.100 0.148 0.000 1.272 19 Y CB 0.473 38.890 38.460 -0.072 0.000 1.114 19 Y HN 0.128 nan 8.280 nan 0.000 0.525 20 H N -1.476 117.825 119.070 0.385 0.000 2.451 20 H HA 0.177 4.733 4.556 0.000 0.000 0.240 20 H C 2.029 177.493 175.328 0.227 0.000 1.071 20 H CA 0.337 56.591 56.048 0.343 0.000 1.477 20 H CB -0.386 29.570 29.762 0.323 0.000 1.376 20 H HN 0.091 nan 8.280 nan 0.000 0.549 21 L N 1.057 122.377 121.223 0.161 0.000 2.034 21 L HA -0.182 4.158 4.340 0.000 0.000 0.217 21 L C -0.496 176.468 176.870 0.156 0.000 1.077 21 L CA 1.796 56.673 54.840 0.061 0.000 0.769 21 L CB -1.606 40.408 42.059 -0.075 0.000 0.890 21 L HN 0.260 nan 8.230 nan 0.000 0.435 22 P HA -0.198 nan 4.420 nan 0.000 0.216 22 P C 1.145 178.358 177.300 -0.144 0.000 1.150 22 P CA 1.590 64.657 63.100 -0.056 0.000 0.843 22 P CB -0.040 31.545 31.700 -0.192 0.000 0.787 23 Y N -1.649 118.680 120.300 0.048 0.000 2.314 23 Y HA -0.009 4.541 4.550 0.000 0.000 0.294 23 Y C 1.633 177.541 175.900 0.014 0.000 1.119 23 Y CA 0.168 58.300 58.100 0.053 0.000 1.179 23 Y CB -0.801 37.762 38.460 0.171 0.000 1.025 23 Y HN -0.259 nan 8.280 nan 0.000 0.541 27 R N 2.577 123.077 120.500 -0.001 0.000 2.198 27 R HA 0.176 4.516 4.340 0.000 0.000 0.339 27 R C 1.420 177.696 176.300 -0.041 0.000 1.020 27 R CA -0.076 56.011 56.100 -0.022 0.000 0.864 27 R CB 0.819 31.113 30.300 -0.010 0.000 1.105 27 R HN 0.243 nan 8.270 nan 0.000 0.463 28 E N 1.738 121.905 120.200 -0.054 0.000 2.204 28 E HA -0.157 4.193 4.350 0.000 0.000 0.194 28 E C 0.684 177.238 176.600 -0.078 0.000 0.989 28 E CA 1.582 57.953 56.400 -0.048 0.000 0.824 28 E CB 0.083 29.760 29.700 -0.038 0.000 0.756 28 E HN 0.622 nan 8.360 nan 0.000 0.477 29 T N -0.797 113.650 114.554 -0.178 0.000 3.007 29 T HA 0.010 4.360 4.350 0.000 0.000 0.270 29 T C 0.555 175.170 174.700 -0.142 0.000 1.107 29 T CA 0.318 62.224 62.100 -0.324 0.000 1.118 29 T CB -0.050 68.232 68.868 -0.976 0.000 0.889 29 T HN -0.048 nan 8.240 nan 0.000 0.506 30 L N 1.004 122.188 121.223 -0.065 0.000 2.346 30 L HA 0.569 4.909 4.340 0.000 0.000 0.276 30 L C -0.253 176.632 176.870 0.025 0.000 1.006 30 L CA -0.782 54.074 54.840 0.027 0.000 0.817 30 L CB 1.939 44.013 42.059 0.025 0.000 1.272 30 L HN 0.191 nan 8.230 nan 0.000 0.421 31 E N 2.152 122.377 120.200 0.041 0.000 2.235 31 E HA 0.360 4.710 4.350 0.000 0.000 0.252 31 E C -1.380 175.236 176.600 0.028 0.000 0.886 31 E CA -0.560 55.859 56.400 0.032 0.000 0.767 31 E CB 1.469 31.187 29.700 0.030 0.000 1.205 31 E HN 0.360 nan 8.360 nan 0.000 0.421 32 V N 6.487 126.424 119.914 0.039 0.000 2.359 32 V HA -0.008 4.112 4.120 0.000 0.000 0.248 32 V C 1.396 177.482 176.094 -0.013 0.000 1.091 32 V CA 0.534 62.859 62.300 0.041 0.000 1.103 32 V CB 0.404 32.271 31.823 0.073 0.000 1.176 32 V HN 0.681 nan 8.190 nan 0.000 0.488 33 K N 3.153 123.535 120.400 -0.030 0.000 2.067 33 K HA 0.042 4.362 4.320 0.000 0.000 0.203 33 K C 0.511 177.047 176.600 -0.107 0.000 1.048 33 K CA 0.927 57.182 56.287 -0.052 0.000 0.954 33 K CB 0.325 32.803 32.500 -0.037 0.000 0.737 33 K HN 0.645 nan 8.250 nan 0.000 0.444 34 T N 0.632 115.117 114.554 -0.115 0.000 2.893 34 T HA 0.494 4.844 4.350 0.000 0.000 0.293 34 T C -0.818 173.768 174.700 -0.190 0.000 1.027 34 T CA -0.655 61.342 62.100 -0.171 0.000 0.988 34 T CB 1.889 70.699 68.868 -0.095 0.000 1.043 34 T HN 0.033 nan 8.240 nan 0.000 0.461 35 I N 2.884 123.222 120.570 -0.386 0.000 2.498 35 I HA 0.536 4.706 4.170 0.000 0.000 0.290 35 I C -1.099 174.950 176.117 -0.114 0.000 1.032 35 I CA -0.971 60.131 61.300 -0.330 0.000 1.073 35 I CB 1.738 39.209 38.000 -0.882 0.000 1.251 35 I HN 0.570 nan 8.210 nan 0.000 0.426 36 F N 6.403 126.320 119.950 -0.055 0.000 2.480 36 F HA 0.676 5.203 4.527 0.000 0.000 0.329 36 F C -0.845 175.001 175.800 0.076 0.000 1.091 36 F CA -0.143 57.861 58.000 0.005 0.000 0.972 36 F CB 1.257 40.251 39.000 -0.011 0.000 1.150 36 F HN 0.421 nan 8.300 nan 0.000 0.467 37 D N 4.819 124.542 120.400 -1.129 0.000 2.747 37 D HA 0.099 4.739 4.640 0.000 0.000 0.218 37 D C -0.317 175.504 176.300 -0.799 0.000 1.230 37 D CA -0.359 53.100 54.000 -0.901 0.000 0.774 37 D CB 1.881 42.569 40.800 -0.186 0.000 1.667 37 D HN 0.609 nan 8.370 nan 0.000 0.499 38 L N 2.124 122.929 121.223 -0.697 0.000 2.217 38 L HA 0.015 4.355 4.340 0.000 0.000 0.211 38 L C 0.915 177.376 176.870 -0.683 0.000 1.107 38 L CA 1.341 55.833 54.840 -0.581 0.000 0.783 38 L CB -0.223 41.511 42.059 -0.541 0.000 0.919 38 L HN 0.428 nan 8.230 nan 0.000 0.442 39 H N -1.358 117.656 119.070 -0.094 0.000 2.439 39 H HA 0.312 4.869 4.556 0.000 0.000 0.230 39 H C -0.505 174.816 175.328 -0.013 0.000 1.420 39 H CA -0.744 55.281 56.048 -0.038 0.000 1.305 39 H CB 0.086 29.836 29.762 -0.019 0.000 1.667 39 H HN -0.251 nan 8.280 nan 0.000 0.515 40 V N 2.614 122.555 119.914 0.045 0.000 2.584 40 V HA -0.145 3.975 4.120 0.000 0.000 0.303 40 V C 1.290 177.420 176.094 0.061 0.000 1.035 40 V CA 0.333 62.674 62.300 0.069 0.000 1.172 40 V CB 0.245 32.027 31.823 -0.069 0.000 0.896 40 V HN 0.601 nan 8.190 nan 0.000 0.486 41 N N 4.297 123.078 118.700 0.136 0.000 2.448 41 N HA 0.021 4.761 4.740 0.000 0.000 0.250 41 N C 0.984 176.511 175.510 0.028 0.000 1.136 41 N CA -0.268 52.822 53.050 0.068 0.000 0.953 41 N CB 1.014 39.530 38.487 0.048 0.000 1.251 41 N HN 0.668 nan 8.380 nan 0.000 0.502 42 E N 3.205 123.379 120.200 -0.042 0.000 2.114 42 E HA -0.266 4.084 4.350 0.000 0.000 0.199 42 E C 1.533 178.104 176.600 -0.049 0.000 1.008 42 E CA 1.528 57.872 56.400 -0.094 0.000 0.810 42 E CB 0.042 29.701 29.700 -0.068 0.000 0.739 42 E HN 0.692 nan 8.360 nan 0.000 0.456 43 K N 0.219 120.611 120.400 -0.013 0.000 2.015 43 K HA -0.189 4.131 4.320 0.000 0.000 0.216 43 K C 1.886 178.501 176.600 0.025 0.000 1.052 43 K CA 2.183 58.469 56.287 -0.002 0.000 0.937 43 K CB -0.725 31.774 32.500 -0.003 0.000 0.719 43 K HN 0.113 nan 8.250 nan 0.000 0.446 44 A N 0.024 122.887 122.820 0.072 0.000 2.014 44 A HA 0.137 4.457 4.320 0.000 0.000 0.218 44 A C 2.264 180.067 177.584 0.366 0.000 1.163 44 A CA 1.521 53.653 52.037 0.159 0.000 0.652 44 A CB -0.760 18.296 19.000 0.092 0.000 0.808 44 A HN 0.511 nan 8.150 nan 0.000 0.449 45 A N -0.085 122.874 122.820 0.231 0.000 2.014 45 A HA 0.277 4.597 4.320 0.000 0.000 0.218 45 A C 2.386 179.979 177.584 0.015 0.000 1.163 45 A CA 1.543 53.529 52.037 -0.085 0.000 0.652 45 A CB -0.818 17.617 19.000 -0.941 0.000 0.808 45 A HN 0.938 nan 8.150 nan 0.000 0.449 46 A N 1.009 123.829 122.820 0.000 0.000 1.859 46 A HA -0.160 4.160 4.320 0.000 0.000 0.218 46 A C 0.290 177.879 177.584 0.008 0.000 1.209 46 A CA 2.196 54.231 52.037 -0.004 0.000 0.639 46 A CB -1.897 17.091 19.000 -0.020 0.000 0.835 46 A HN 0.449 nan 8.150 nan 0.000 0.450 47 P HA -0.129 nan 4.420 nan 0.000 0.216 47 P C 1.006 178.224 177.300 -0.137 0.000 1.150 47 P CA 1.167 64.165 63.100 -0.170 0.000 0.837 47 P CB -0.180 31.313 31.700 -0.345 0.000 0.786 48 F N -0.002 120.028 119.950 0.133 0.000 2.206 48 F HA -0.050 4.477 4.527 0.000 0.000 0.298 48 F C 2.185 178.096 175.800 0.185 0.000 1.090 48 F CA 1.255 59.365 58.000 0.183 0.000 1.323 48 F CB -0.961 38.239 39.000 0.334 0.000 1.028 48 F HN -0.178 nan 8.300 nan 0.000 0.492 49 K N 0.338 120.959 120.400 0.369 0.000 2.103 49 K HA -0.135 4.185 4.320 0.000 0.000 0.207 49 K C 0.809 177.492 176.600 0.139 0.000 1.048 49 K CA 1.108 57.547 56.287 0.253 0.000 0.930 49 K CB -0.236 32.356 32.500 0.153 0.000 0.716 49 K HN 0.374 nan 8.250 nan 0.000 0.444 50 E N 0.342 120.597 120.200 0.092 0.000 2.421 50 E HA 0.026 4.376 4.350 0.000 0.000 0.253 50 E C 0.148 176.783 176.600 0.059 0.000 1.277 50 E CA -0.287 56.142 56.400 0.048 0.000 0.968 50 E CB 0.374 30.081 29.700 0.013 0.000 1.040 50 E HN -0.015 nan 8.360 nan 0.000 0.512 51 K N -1.234 119.187 120.400 0.035 0.000 3.564 51 K HA -0.301 4.019 4.320 0.000 0.000 0.278 51 K C 0.931 177.560 176.600 0.050 0.000 1.048 51 K CA 1.164 57.475 56.287 0.039 0.000 1.109 51 K CB -1.337 31.192 32.500 0.047 0.000 1.405 51 K HN 0.958 nan 8.250 nan 0.000 0.452 52 G N -0.124 108.713 108.800 0.061 0.000 2.211 52 G HA2 -0.209 3.751 3.960 0.000 0.000 0.201 52 G HA3 -0.209 3.751 3.960 0.000 0.000 0.201 52 G C 0.073 174.996 174.900 0.038 0.000 0.997 52 G CA 0.128 45.256 45.100 0.047 0.000 0.652 52 G HN 0.832 nan 8.290 nan 0.000 0.500 53 V N -0.180 119.764 119.914 0.051 0.000 2.740 53 V HA 0.622 4.742 4.120 0.000 0.000 0.303 53 V C 0.354 176.398 176.094 -0.083 0.000 1.054 53 V CA -0.396 61.873 62.300 -0.052 0.000 1.106 53 V CB 1.651 33.397 31.823 -0.129 0.000 0.957 53 V HN 0.357 nan 8.190 nan 0.000 0.486 54 N N 3.329 121.927 118.700 -0.170 0.000 2.421 54 N HA 0.443 5.183 4.740 0.000 0.000 0.285 54 N C -1.392 173.950 175.510 -0.280 0.000 1.027 54 N CA -0.341 52.642 53.050 -0.111 0.000 0.918 54 N CB 1.227 39.679 38.487 -0.060 0.000 1.152 54 N HN 0.687 nan 8.380 nan 0.000 0.485 55 F N 0.415 120.318 119.950 -0.078 0.000 2.458 55 F HA 0.465 4.992 4.527 0.000 0.000 0.330 55 F C 1.030 176.799 175.800 -0.052 0.000 1.082 55 F CA -0.262 57.670 58.000 -0.114 0.000 0.995 55 F CB 2.167 41.061 39.000 -0.175 0.000 1.170 55 F HN 0.252 nan 8.300 nan 0.000 0.478 56 T N 0.231 114.879 114.554 0.157 0.000 2.886 56 T HA 0.584 4.934 4.350 0.000 0.000 0.330 56 T C -0.706 174.092 174.700 0.164 0.000 1.488 56 T CA -0.123 62.059 62.100 0.137 0.000 1.054 56 T CB 1.321 70.261 68.868 0.120 0.000 1.348 56 T HN 0.701 nan 8.240 nan 0.000 0.489 57 A N 1.887 124.791 122.820 0.141 0.000 2.465 57 A HA 0.375 4.695 4.320 0.000 0.000 0.255 57 A C 0.355 178.155 177.584 0.360 0.000 1.274 57 A CA -0.047 52.071 52.037 0.135 0.000 0.920 57 A CB -0.009 18.994 19.000 0.005 0.000 1.033 57 A HN 0.650 nan 8.150 nan 0.000 0.516 58 D N 0.671 121.250 120.400 0.299 0.000 2.485 58 D HA 0.238 4.878 4.640 0.000 0.000 0.229 58 D C 0.997 177.290 176.300 -0.012 0.000 1.101 58 D CA -0.404 53.680 54.000 0.140 0.000 0.906 58 D CB 0.772 41.608 40.800 0.062 0.000 1.019 58 D HN 0.099 nan 8.370 nan 0.000 0.516 59 L N 4.821 125.859 121.223 -0.308 0.000 2.013 59 L HA -0.210 4.130 4.340 0.000 0.000 0.212 59 L C 1.526 178.182 176.870 -0.358 0.000 1.073 59 L CA 1.972 56.352 54.840 -0.765 0.000 0.753 59 L CB -0.602 40.922 42.059 -0.892 0.000 0.890 59 L HN 0.426 nan 8.230 nan 0.000 0.432 60 N N -0.954 117.617 118.700 -0.214 0.000 2.192 60 N HA -0.281 4.460 4.740 0.000 0.000 0.188 60 N C 1.758 177.203 175.510 -0.109 0.000 1.013 60 N CA 1.271 54.237 53.050 -0.140 0.000 0.863 60 N CB -0.192 38.240 38.487 -0.092 0.000 0.990 60 N HN 0.561 nan 8.380 nan 0.000 0.430 61 E N 0.814 120.962 120.200 -0.087 0.000 2.077 61 E HA -0.192 4.158 4.350 0.000 0.000 0.193 61 E C 1.986 178.546 176.600 -0.066 0.000 0.989 61 E CA 0.748 57.116 56.400 -0.054 0.000 0.800 61 E CB 0.061 29.751 29.700 -0.018 0.000 0.746 61 E HN 0.215 nan 8.360 nan 0.000 0.452 62 L N 0.305 121.471 121.223 -0.095 0.000 2.068 62 L HA -0.079 4.261 4.340 0.000 0.000 0.204 62 L C 2.036 178.839 176.870 -0.111 0.000 1.076 62 L CA 1.204 55.987 54.840 -0.096 0.000 0.753 62 L CB -0.408 41.588 42.059 -0.106 0.000 0.910 62 L HN 0.165 nan 8.230 nan 0.000 0.439 63 L N -0.267 120.870 121.223 -0.144 0.000 2.079 63 L HA -0.148 4.192 4.340 0.000 0.000 0.210 63 L C 2.277 179.090 176.870 -0.096 0.000 1.081 63 L CA 2.172 56.934 54.840 -0.130 0.000 0.752 63 L CB -1.589 40.378 42.059 -0.153 0.000 0.896 63 L HN 0.583 nan 8.230 nan 0.000 0.433 64 T N -4.238 110.266 114.554 -0.084 0.000 3.206 64 T HA 0.052 4.402 4.350 0.000 0.000 0.253 64 T C 0.593 175.262 174.700 -0.052 0.000 1.042 64 T CA -0.418 61.644 62.100 -0.064 0.000 0.931 64 T CB -0.463 68.371 68.868 -0.057 0.000 1.029 64 T HN 0.067 nan 8.240 nan 0.000 0.564 65 D N 3.550 123.918 120.400 -0.055 0.000 2.374 65 D HA 0.144 4.784 4.640 0.000 0.000 0.240 65 D C -1.084 175.192 176.300 -0.040 0.000 1.229 65 D CA -2.165 51.809 54.000 -0.044 0.000 0.895 65 D CB 1.723 42.495 40.800 -0.046 0.000 1.046 65 D HN 0.132 nan 8.370 nan 0.000 0.498 66 P HA -0.150 nan 4.420 nan 0.000 0.226 66 P C 0.904 178.189 177.300 -0.025 0.000 1.146 66 P CA 0.819 63.902 63.100 -0.029 0.000 0.773 66 P CB 0.477 32.162 31.700 -0.024 0.000 0.772 67 E N -0.703 119.482 120.200 -0.024 0.000 2.340 67 E HA 0.094 4.444 4.350 0.000 0.000 0.194 67 E C 0.823 177.411 176.600 -0.020 0.000 0.996 67 E CA -0.207 56.182 56.400 -0.018 0.000 0.869 67 E CB 0.033 29.725 29.700 -0.014 0.000 0.835 67 E HN 0.187 nan 8.360 nan 0.000 0.493 68 I N 2.317 122.870 120.570 -0.029 0.000 2.471 68 I HA -0.028 4.142 4.170 0.000 0.000 0.286 68 I C 1.166 177.263 176.117 -0.034 0.000 1.079 68 I CA 0.384 61.664 61.300 -0.034 0.000 1.398 68 I CB 0.867 38.838 38.000 -0.049 0.000 1.403 68 I HN 0.242 nan 8.210 nan 0.000 0.530 69 E N 6.512 126.696 120.200 -0.026 0.000 2.465 69 E HA 0.133 4.483 4.350 0.000 0.000 0.209 69 E C -0.291 176.292 176.600 -0.028 0.000 0.951 69 E CA -0.219 56.166 56.400 -0.025 0.000 0.997 69 E CB 0.783 30.475 29.700 -0.014 0.000 1.025 69 E HN 0.350 nan 8.360 nan 0.000 0.500 70 L N 1.409 122.613 121.223 -0.032 0.000 2.401 70 L HA 0.573 4.913 4.340 0.000 0.000 0.266 70 L C -1.639 175.174 176.870 -0.095 0.000 0.991 70 L CA -0.948 53.869 54.840 -0.038 0.000 0.818 70 L CB 2.085 44.152 42.059 0.013 0.000 1.321 70 L HN 0.061 nan 8.230 nan 0.000 0.413 71 I N 3.089 123.588 120.570 -0.118 0.000 2.533 71 I HA 0.405 4.575 4.170 0.000 0.000 0.290 71 I C -0.720 175.261 176.117 -0.226 0.000 1.056 71 I CA -0.443 60.742 61.300 -0.191 0.000 1.057 71 I CB 2.479 40.389 38.000 -0.149 0.000 1.240 71 I HN 0.536 nan 8.210 nan 0.000 0.423 72 T N 6.562 120.877 114.554 -0.399 0.000 2.797 72 T HA 0.566 4.916 4.350 0.000 0.000 0.279 72 T C -0.147 174.393 174.700 -0.268 0.000 0.991 72 T CA -0.333 61.536 62.100 -0.385 0.000 0.979 72 T CB 1.161 69.661 68.868 -0.613 0.000 0.943 72 T HN 0.254 nan 8.240 nan 0.000 0.444 73 I N 2.543 122.987 120.570 -0.211 0.000 2.304 73 I HA 0.253 4.423 4.170 0.000 0.000 0.291 73 I C 0.318 176.332 176.117 -0.171 0.000 1.018 73 I CA -0.423 60.777 61.300 -0.167 0.000 1.260 73 I CB 0.873 38.729 38.000 -0.239 0.000 1.390 73 I HN 0.757 nan 8.210 nan 0.000 0.475 74 C N 3.007 122.299 119.300 -0.013 0.000 3.385 74 C HA 0.116 4.576 4.460 0.000 0.000 0.288 74 C C 1.430 176.513 174.990 0.155 0.000 1.429 74 C CA -0.314 58.739 59.018 0.058 0.000 1.778 74 C CB -0.841 26.946 27.740 0.078 0.000 2.503 74 C HN 0.812 nan 8.230 nan 0.000 0.646 75 T N 0.452 115.108 114.554 0.172 0.000 2.766 75 T HA 0.277 4.627 4.350 0.000 0.000 0.295 75 T C -2.404 172.444 174.700 0.247 0.000 1.024 75 T CA -0.862 61.348 62.100 0.185 0.000 1.018 75 T CB -0.030 68.930 68.868 0.152 0.000 1.002 75 T HN 0.126 nan 8.240 nan 0.000 0.532 76 P HA 0.116 nan 4.420 nan 0.000 0.266 76 P C 1.034 178.231 177.300 -0.171 0.000 1.193 76 P CA 0.099 63.241 63.100 0.069 0.000 0.770 76 P CB 0.256 32.049 31.700 0.154 0.000 0.836 77 A N 4.065 126.734 122.820 -0.252 0.000 1.906 77 A HA -0.293 4.027 4.320 0.000 0.000 0.222 77 A C 2.122 179.447 177.584 -0.432 0.000 1.282 77 A CA 2.612 54.319 52.037 -0.550 0.000 0.675 77 A CB -2.298 16.602 19.000 -0.167 0.000 0.838 77 A HN 0.846 nan 8.150 nan 0.000 0.469 78 H N -0.206 118.750 119.070 -0.189 0.000 2.492 78 H HA -0.120 4.436 4.556 0.000 0.000 0.296 78 H C 1.758 177.073 175.328 -0.021 0.000 1.095 78 H CA 2.129 58.128 56.048 -0.083 0.000 1.281 78 H CB -1.434 28.305 29.762 -0.038 0.000 1.374 78 H HN 0.608 nan 8.280 nan 0.000 0.545 79 T N -2.019 112.251 114.554 -0.474 0.000 3.035 79 T HA -0.062 4.288 4.350 0.000 0.000 0.259 79 T C 1.617 176.334 174.700 0.028 0.000 1.078 79 T CA 0.633 62.596 62.100 -0.230 0.000 1.132 79 T CB -0.689 68.037 68.868 -0.237 0.000 0.900 79 T HN 0.602 nan 8.240 nan 0.000 0.480 80 H N -0.255 118.776 119.070 -0.064 0.000 2.267 80 H HA -0.210 4.346 4.556 0.000 0.000 0.291 80 H C 2.068 177.351 175.328 -0.075 0.000 1.094 80 H CA 1.987 58.005 56.048 -0.050 0.000 1.227 80 H CB -0.428 29.325 29.762 -0.014 0.000 1.351 80 H HN 0.492 nan 8.280 nan 0.000 0.483 81 Y N 1.973 122.258 120.300 -0.026 0.000 2.097 81 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 81 Y C 2.250 178.056 175.900 -0.156 0.000 1.152 81 Y CA 1.737 59.751 58.100 -0.144 0.000 1.136 81 Y CB -0.221 38.166 38.460 -0.122 0.000 0.975 81 Y HN 0.180 nan 8.280 nan 0.000 0.498 82 D N 0.382 120.655 120.400 -0.211 0.000 2.117 82 D HA -0.195 4.445 4.640 0.000 0.000 0.197 82 D C 2.256 178.398 176.300 -0.263 0.000 0.987 82 D CA 1.783 55.600 54.000 -0.305 0.000 0.829 82 D CB -0.234 40.504 40.800 -0.102 0.000 0.961 82 D HN 0.434 nan 8.370 nan 0.000 0.460 83 L N 0.886 122.010 121.223 -0.165 0.000 2.056 83 L HA -0.134 4.206 4.340 0.000 0.000 0.207 83 L C 2.704 179.458 176.870 -0.193 0.000 1.078 83 L CA 0.876 55.625 54.840 -0.151 0.000 0.749 83 L CB -0.425 41.585 42.059 -0.082 0.000 0.901 83 L HN -0.041 nan 8.230 nan 0.000 0.433 84 A N 0.363 123.049 122.820 -0.223 0.000 1.883 84 A HA -0.256 4.064 4.320 0.000 0.000 0.217 84 A C 2.324 179.751 177.584 -0.261 0.000 1.186 84 A CA 1.927 53.818 52.037 -0.243 0.000 0.624 84 A CB -0.401 18.419 19.000 -0.300 0.000 0.822 84 A HN 0.295 nan 8.150 nan 0.000 0.444 85 K N -0.558 119.631 120.400 -0.351 0.000 2.063 85 K HA -0.180 4.140 4.320 0.000 0.000 0.208 85 K C 2.361 178.822 176.600 -0.231 0.000 1.048 85 K CA 1.744 57.834 56.287 -0.328 0.000 0.928 85 K CB -0.184 32.034 32.500 -0.469 0.000 0.713 85 K HN 0.639 nan 8.250 nan 0.000 0.442 86 Q N -0.297 119.372 119.800 -0.219 0.000 2.119 86 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 86 Q C 2.167 178.075 176.000 -0.153 0.000 0.972 86 Q CA 1.334 57.033 55.803 -0.174 0.000 0.847 86 Q CB -0.097 28.537 28.738 -0.173 0.000 0.903 86 Q HN 0.339 nan 8.270 nan 0.000 0.433 87 A N 0.821 123.547 122.820 -0.157 0.000 1.930 87 A HA -0.124 4.197 4.320 0.000 0.000 0.217 87 A C 2.005 179.521 177.584 -0.114 0.000 1.175 87 A CA 0.910 52.867 52.037 -0.134 0.000 0.627 87 A CB -0.455 18.465 19.000 -0.134 0.000 0.815 87 A HN 0.269 nan 8.150 nan 0.000 0.443 88 I N -0.899 119.598 120.570 -0.121 0.000 2.252 88 I HA -0.188 3.982 4.170 0.000 0.000 0.245 88 I C 2.375 178.440 176.117 -0.086 0.000 1.102 88 I CA 0.915 62.157 61.300 -0.097 0.000 1.385 88 I CB -0.239 37.698 38.000 -0.105 0.000 1.064 88 I HN 0.363 nan 8.210 nan 0.000 0.414 89 L N 1.437 122.600 121.223 -0.100 0.000 2.042 89 L HA -0.126 4.214 4.340 0.000 0.000 0.210 89 L C 2.330 179.155 176.870 -0.076 0.000 1.076 89 L CA 2.038 56.826 54.840 -0.086 0.000 0.749 89 L CB -0.681 41.319 42.059 -0.097 0.000 0.893 89 L HN 0.184 nan 8.230 nan 0.000 0.432 90 A N -0.905 121.864 122.820 -0.085 0.000 2.235 90 A HA 0.350 4.670 4.320 0.000 0.000 0.208 90 A C 1.577 179.122 177.584 -0.065 0.000 1.172 90 A CA 0.612 52.603 52.037 -0.077 0.000 0.786 90 A CB -1.272 17.674 19.000 -0.091 0.000 0.804 90 A HN 0.902 nan 8.150 nan 0.000 0.479 91 G N -0.811 107.953 108.800 -0.061 0.000 2.198 91 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 91 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 91 G C -0.110 174.762 174.900 -0.048 0.000 1.042 91 G CA 0.683 45.754 45.100 -0.049 0.000 0.791 91 G HN 0.557 nan 8.290 nan 0.000 0.502 92 K N 0.238 120.603 120.400 -0.057 0.000 2.259 92 K HA 0.701 5.021 4.320 0.000 0.000 0.249 92 K C 0.478 177.048 176.600 -0.050 0.000 0.942 92 K CA -0.496 55.759 56.287 -0.055 0.000 0.816 92 K CB 1.588 34.047 32.500 -0.069 0.000 1.155 92 K HN 0.103 nan 8.250 nan 0.000 0.428 93 S N 0.672 116.350 115.700 -0.036 0.000 2.579 93 S HA 0.323 4.793 4.470 0.000 0.000 0.275 93 S C -0.495 174.085 174.600 -0.035 0.000 1.345 93 S CA -0.608 57.578 58.200 -0.024 0.000 1.031 93 S CB 0.456 63.651 63.200 -0.008 0.000 0.892 93 S HN 0.275 nan 8.310 nan 0.000 0.529 94 V N 3.390 123.290 119.914 -0.024 0.000 2.789 94 V HA 0.508 4.628 4.120 0.000 0.000 0.311 94 V C -0.615 175.489 176.094 0.015 0.000 1.073 94 V CA -0.593 61.687 62.300 -0.034 0.000 0.921 94 V CB 1.842 33.624 31.823 -0.068 0.000 1.009 94 V HN 0.730 nan 8.190 nan 0.000 0.426 95 I N 3.902 124.471 120.570 -0.002 0.000 2.389 95 I HA 0.525 4.695 4.170 0.000 0.000 0.288 95 I C -0.873 175.240 176.117 -0.006 0.000 0.999 95 I CA -0.787 60.546 61.300 0.055 0.000 1.129 95 I CB 2.039 40.067 38.000 0.046 0.000 1.288 95 I HN 0.277 nan 8.210 nan 0.000 0.444 96 V N 6.051 126.018 119.914 0.088 0.000 2.384 96 V HA 0.296 4.416 4.120 0.000 0.000 0.287 96 V C 0.187 176.322 176.094 0.068 0.000 1.020 96 V CA -0.805 61.499 62.300 0.008 0.000 0.850 96 V CB 1.546 33.431 31.823 0.104 0.000 0.987 96 V HN 0.676 nan 8.190 nan 0.000 0.436 97 E N 2.903 123.053 120.200 -0.083 0.000 2.390 97 E HA 0.215 4.565 4.350 0.000 0.000 0.261 97 E C -0.107 176.632 176.600 0.231 0.000 1.076 97 E CA -0.591 55.882 56.400 0.122 0.000 0.905 97 E CB 0.870 30.649 29.700 0.131 0.000 0.984 97 E HN 0.721 nan 8.360 nan 0.000 0.427 98 K N 1.995 122.554 120.400 0.266 0.000 2.414 98 K HA 0.176 4.496 4.320 0.000 0.000 0.272 98 K C -2.272 174.521 176.600 0.320 0.000 0.993 98 K CA -1.137 55.300 56.287 0.249 0.000 0.964 98 K CB -0.119 32.425 32.500 0.074 0.000 0.925 98 K HN 0.153 nan 8.250 nan 0.000 0.487 99 P HA -0.022 nan 4.420 nan 0.000 0.279 99 P C -0.200 177.341 177.300 0.402 0.000 1.239 99 P CA -0.511 62.737 63.100 0.247 0.000 0.789 99 P CB 0.647 32.439 31.700 0.154 0.000 0.933 100 F N 2.597 122.645 119.950 0.164 0.000 2.102 100 F HA -0.090 4.438 4.527 0.000 0.000 0.298 100 F C 0.790 176.699 175.800 0.182 0.000 1.105 100 F CA 1.129 59.216 58.000 0.145 0.000 1.239 100 F CB -0.052 39.005 39.000 0.095 0.000 0.991 100 F HN 0.319 nan 8.300 nan 0.000 0.474 101 C N -0.716 118.707 119.300 0.206 0.000 3.314 101 C HA 0.259 4.719 4.460 0.000 0.000 0.344 101 C C 0.346 175.406 174.990 0.116 0.000 1.461 101 C CA -0.232 58.851 59.018 0.109 0.000 1.249 101 C CB 1.130 28.926 27.740 0.092 0.000 1.632 101 C HN 0.458 nan 8.230 nan 0.000 0.452 102 D N -0.100 120.328 120.400 0.047 0.000 2.379 102 D HA 0.139 4.779 4.640 0.000 0.000 0.208 102 D C 0.418 176.702 176.300 -0.026 0.000 1.065 102 D CA 0.485 54.495 54.000 0.018 0.000 0.848 102 D CB -0.026 40.759 40.800 -0.026 0.000 0.949 102 D HN 0.749 nan 8.370 nan 0.000 0.509 103 T N -2.651 111.856 114.554 -0.078 0.000 2.903 103 T HA 0.377 4.727 4.350 0.000 0.000 0.299 103 T C 0.579 175.266 174.700 -0.023 0.000 1.093 103 T CA -0.920 61.103 62.100 -0.128 0.000 1.002 103 T CB 2.002 70.645 68.868 -0.375 0.000 1.127 103 T HN -0.105 nan 8.240 nan 0.000 0.488 104 L N 1.292 122.522 121.223 0.012 0.000 2.083 104 L HA 0.097 4.437 4.340 0.000 0.000 0.209 104 L C 2.521 179.449 176.870 0.096 0.000 1.083 104 L CA 2.030 56.919 54.840 0.080 0.000 0.752 104 L CB -0.747 41.350 42.059 0.063 0.000 0.899 104 L HN 0.978 nan 8.230 nan 0.000 0.433 105 E N -1.358 118.854 120.200 0.019 0.000 2.058 105 E HA -0.289 4.061 4.350 0.000 0.000 0.194 105 E C 2.072 178.774 176.600 0.170 0.000 0.997 105 E CA 1.439 57.872 56.400 0.055 0.000 0.801 105 E CB -0.121 29.559 29.700 -0.032 0.000 0.746 105 E HN 0.627 nan 8.360 nan 0.000 0.450 106 H N -0.159 118.903 119.070 -0.013 0.000 2.421 106 H HA -0.034 4.522 4.556 0.000 0.000 0.298 106 H C 1.889 177.287 175.328 0.117 0.000 1.087 106 H CA 1.236 57.265 56.048 -0.031 0.000 1.330 106 H CB -0.567 28.945 29.762 -0.416 0.000 1.388 106 H HN 0.314 nan 8.280 nan 0.000 0.526 107 A N 0.829 123.829 122.820 0.300 0.000 1.877 107 A HA -0.188 4.132 4.320 0.000 0.000 0.216 107 A C 2.342 180.234 177.584 0.514 0.000 1.186 107 A CA 1.709 54.016 52.037 0.450 0.000 0.620 107 A CB -0.420 18.906 19.000 0.544 0.000 0.822 107 A HN 0.424 nan 8.150 nan 0.000 0.443 108 E N -0.585 119.848 120.200 0.387 0.000 2.070 108 E HA -0.250 4.100 4.350 0.000 0.000 0.197 108 E C 2.069 178.858 176.600 0.316 0.000 1.004 108 E CA 1.607 58.214 56.400 0.345 0.000 0.805 108 E CB -0.144 29.683 29.700 0.210 0.000 0.744 108 E HN 0.809 nan 8.360 nan 0.000 0.451 109 E N 0.154 120.506 120.200 0.252 0.000 2.077 109 E HA -0.226 4.124 4.350 0.000 0.000 0.193 109 E C 1.917 178.601 176.600 0.139 0.000 0.989 109 E CA 0.766 57.280 56.400 0.190 0.000 0.800 109 E CB 0.018 29.837 29.700 0.200 0.000 0.746 109 E HN 0.110 nan 8.360 nan 0.000 0.452 110 L N 0.089 121.378 121.223 0.110 0.000 2.083 110 L HA -0.115 4.225 4.340 0.000 0.000 0.209 110 L C 2.012 178.867 176.870 -0.024 0.000 1.083 110 L CA 1.515 56.323 54.840 -0.053 0.000 0.752 110 L CB -0.659 41.237 42.059 -0.272 0.000 0.899 110 L HN 0.222 nan 8.230 nan 0.000 0.433 111 F N -1.127 118.933 119.950 0.184 0.000 2.259 111 F HA -0.054 4.473 4.527 0.000 0.000 0.298 111 F C 2.322 178.176 175.800 0.090 0.000 1.088 111 F CA 0.879 58.970 58.000 0.152 0.000 1.358 111 F CB -0.845 38.245 39.000 0.150 0.000 1.040 111 F HN 0.066 nan 8.300 nan 0.000 0.505 112 A N 0.333 123.303 122.820 0.251 0.000 1.841 112 A HA -0.106 4.214 4.320 0.000 0.000 0.214 112 A C 2.216 179.856 177.584 0.094 0.000 1.195 112 A CA 1.324 53.452 52.037 0.152 0.000 0.611 112 A CB -1.127 17.948 19.000 0.125 0.000 0.835 112 A HN 0.320 nan 8.150 nan 0.000 0.443 113 L N -0.382 120.878 121.223 0.063 0.000 2.043 113 L HA -0.195 4.145 4.340 0.000 0.000 0.212 113 L C 2.795 179.674 176.870 0.015 0.000 1.075 113 L CA 1.226 56.076 54.840 0.016 0.000 0.752 113 L CB -0.865 41.178 42.059 -0.026 0.000 0.891 113 L HN 0.516 nan 8.230 nan 0.000 0.432 114 G N -1.128 107.690 108.800 0.030 0.000 2.418 114 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 114 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 114 G C 1.528 176.458 174.900 0.051 0.000 1.158 114 G CA 0.599 45.718 45.100 0.031 0.000 0.771 114 G HN 0.403 nan 8.290 nan 0.000 0.545 115 Q N 0.190 120.038 119.800 0.081 0.000 2.123 115 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 115 Q C 2.167 178.192 176.000 0.042 0.000 0.966 115 Q CA 1.375 57.220 55.803 0.069 0.000 0.845 115 Q CB -0.092 28.698 28.738 0.087 0.000 0.907 115 Q HN 0.551 nan 8.270 nan 0.000 0.439 116 E N -0.107 120.115 120.200 0.037 0.000 2.418 116 E HA -0.102 4.248 4.350 0.000 0.000 0.197 116 E C 1.146 177.751 176.600 0.009 0.000 1.026 116 E CA 0.619 57.032 56.400 0.022 0.000 0.862 116 E CB 0.296 30.009 29.700 0.021 0.000 0.799 116 E HN -0.011 nan 8.360 nan 0.000 0.518 117 K N -0.871 119.533 120.400 0.006 0.000 2.374 117 K HA 0.175 4.496 4.320 0.000 0.000 0.202 117 K C 0.379 176.977 176.600 -0.004 0.000 1.040 117 K CA 0.479 56.763 56.287 -0.006 0.000 1.085 117 K CB 1.017 33.506 32.500 -0.018 0.000 0.873 117 K HN 0.092 nan 8.250 nan 0.000 0.539 118 G N 0.843 109.646 108.800 0.005 0.000 2.246 118 G HA2 -0.212 3.748 3.960 0.000 0.000 0.273 118 G HA3 -0.212 3.748 3.960 0.000 0.000 0.273 118 G C -0.131 174.770 174.900 0.001 0.000 1.055 118 G CA 0.487 45.590 45.100 0.004 0.000 0.851 118 G HN 0.434 nan 8.290 nan 0.000 0.500 119 V N -3.683 116.234 119.914 0.006 0.000 3.040 119 V HA 0.882 5.002 4.120 0.000 0.000 0.312 119 V C 0.448 176.554 176.094 0.019 0.000 1.115 119 V CA -1.371 60.931 62.300 0.002 0.000 0.998 119 V CB 2.202 34.017 31.823 -0.013 0.000 1.042 119 V HN 0.592 nan 8.190 nan 0.000 0.433 120 V N 2.889 122.814 119.914 0.018 0.000 2.546 120 V HA 0.623 4.743 4.120 0.000 0.000 0.284 120 V C 0.294 176.409 176.094 0.035 0.000 1.050 120 V CA 0.052 62.376 62.300 0.040 0.000 0.981 120 V CB 1.034 32.875 31.823 0.031 0.000 0.990 120 V HN 0.823 nan 8.190 nan 0.000 0.474 124 Y N 2.399 122.665 120.300 -0.058 0.000 2.486 124 Y HA 0.372 4.922 4.550 0.000 0.000 0.348 124 Y C -0.160 175.578 175.900 -0.271 0.000 1.000 124 Y CA 0.353 58.252 58.100 -0.335 0.000 1.253 124 Y CB 0.758 39.068 38.460 -0.250 0.000 1.140 124 Y HN 0.100 nan 8.280 nan 0.000 0.526 125 Q N 6.358 125.773 119.800 -0.643 0.000 2.849 125 Q HA 0.102 4.442 4.340 0.000 0.000 0.289 125 Q C 0.641 176.281 176.000 -0.600 0.000 1.012 125 Q CA -0.290 55.253 55.803 -0.433 0.000 0.899 125 Q CB 0.319 28.983 28.738 -0.124 0.000 1.235 125 Q HN 0.896 nan 8.270 nan 0.000 0.457 126 N N 0.288 118.331 118.700 -1.096 0.000 2.381 126 N HA -0.144 4.596 4.740 0.000 0.000 0.182 126 N C 0.914 176.227 175.510 -0.327 0.000 1.025 126 N CA 0.469 53.047 53.050 -0.787 0.000 0.888 126 N CB 0.215 37.938 38.487 -1.274 0.000 0.965 126 N HN 0.106 nan 8.380 nan 0.000 0.438 127 R N 0.922 121.130 120.500 -0.486 0.000 2.357 127 R HA 0.097 4.437 4.340 0.000 0.000 0.202 127 R C 1.486 177.584 176.300 -0.336 0.000 1.047 127 R CA 0.138 56.065 56.100 -0.289 0.000 1.034 127 R CB -0.337 29.708 30.300 -0.425 0.000 0.875 127 R HN 0.450 nan 8.270 nan 0.000 0.473 128 R N -0.513 119.714 120.500 -0.455 0.000 2.307 128 R HA 0.008 4.348 4.340 0.000 0.000 0.199 128 R C 0.247 176.133 176.300 -0.690 0.000 1.000 128 R CA 0.635 56.285 56.100 -0.750 0.000 1.023 128 R CB 0.149 29.984 30.300 -0.776 0.000 0.908 128 R HN 0.100 nan 8.270 nan 0.000 0.473 129 F N 0.128 120.154 119.950 0.127 0.000 2.805 129 F HA 0.245 4.772 4.527 0.000 0.000 0.317 129 F C 0.020 175.907 175.800 0.145 0.000 1.146 129 F CA -1.072 57.037 58.000 0.183 0.000 1.265 129 F CB 0.265 39.372 39.000 0.178 0.000 0.992 129 F HN -0.265 nan 8.300 nan 0.000 0.511 130 D N 0.159 120.716 120.400 0.261 0.000 2.372 130 D HA 0.160 4.800 4.640 0.000 0.000 0.243 130 D C 1.516 177.929 176.300 0.187 0.000 1.121 130 D CA 0.436 54.555 54.000 0.200 0.000 0.898 130 D CB 1.668 42.609 40.800 0.235 0.000 1.202 130 D HN 0.319 nan 8.370 nan 0.000 0.428 131 G N 2.001 110.869 108.800 0.112 0.000 2.459 131 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 131 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 131 G C 1.045 176.012 174.900 0.112 0.000 1.183 131 G CA 1.051 46.207 45.100 0.095 0.000 0.776 131 G HN 0.666 nan 8.290 nan 0.000 0.552 132 D N -0.115 120.390 120.400 0.176 0.000 2.123 132 D HA -0.225 4.415 4.640 0.000 0.000 0.196 132 D C 2.154 178.478 176.300 0.041 0.000 0.992 132 D CA 1.338 55.472 54.000 0.223 0.000 0.833 132 D CB -0.643 40.395 40.800 0.397 0.000 0.954 132 D HN 0.448 nan 8.370 nan 0.000 0.455 133 Y N 1.875 122.156 120.300 -0.033 0.000 2.181 133 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 133 Y C 2.406 178.097 175.900 -0.348 0.000 1.146 133 Y CA 1.119 58.977 58.100 -0.404 0.000 1.164 133 Y CB -0.453 37.977 38.460 -0.050 0.000 0.982 133 Y HN -0.134 nan 8.280 nan 0.000 0.515 134 L N 0.222 121.317 121.223 -0.213 0.000 2.131 134 L HA -0.112 4.228 4.340 0.000 0.000 0.210 134 L C 1.923 178.599 176.870 -0.324 0.000 1.092 134 L CA 0.464 55.131 54.840 -0.289 0.000 0.759 134 L CB -1.158 40.878 42.059 -0.038 0.000 0.903 134 L HN 0.311 nan 8.230 nan 0.000 0.435 138 Q N 1.250 120.790 119.800 -0.434 0.000 2.084 138 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 138 Q C 1.599 177.398 176.000 -0.335 0.000 0.978 138 Q CA 2.131 57.737 55.803 -0.329 0.000 0.844 138 Q CB 0.124 28.706 28.738 -0.260 0.000 0.898 138 Q HN 0.256 nan 8.270 nan 0.000 0.426 139 V N 0.208 119.870 119.914 -0.420 0.000 2.295 139 V HA -0.252 3.868 4.120 0.000 0.000 0.246 139 V C 2.382 178.301 176.094 -0.292 0.000 1.049 139 V CA 1.580 63.669 62.300 -0.352 0.000 1.024 139 V CB -0.483 30.936 31.823 -0.673 0.000 0.648 139 V HN 0.270 nan 8.190 nan 0.000 0.447 140 V N 0.016 119.742 119.914 -0.313 0.000 2.392 140 V HA -0.276 3.844 4.120 0.000 0.000 0.249 140 V C 2.396 178.343 176.094 -0.244 0.000 1.059 140 V CA 2.169 64.332 62.300 -0.228 0.000 1.051 140 V CB -0.661 31.017 31.823 -0.241 0.000 0.658 140 V HN 0.657 nan 8.190 nan 0.000 0.455 141 E N -0.533 119.494 120.200 -0.288 0.000 2.208 141 E HA -0.188 4.162 4.350 0.000 0.000 0.193 141 E C 2.157 178.588 176.600 -0.281 0.000 0.988 141 E CA 0.723 56.966 56.400 -0.261 0.000 0.828 141 E CB -0.107 29.441 29.700 -0.253 0.000 0.763 141 E HN 0.673 nan 8.360 nan 0.000 0.478 142 Q N -0.464 119.117 119.800 -0.365 0.000 2.435 142 Q HA -0.002 4.338 4.340 0.000 0.000 0.207 142 Q C 1.315 176.970 176.000 -0.575 0.000 0.956 142 Q CA 0.589 56.081 55.803 -0.518 0.000 0.917 142 Q CB 0.475 28.755 28.738 -0.764 0.000 0.997 142 Q HN 0.445 nan 8.270 nan 0.000 0.497 143 G N 0.136 108.694 108.800 -0.403 0.000 2.267 143 G HA2 -0.359 3.601 3.960 0.000 0.000 0.257 143 G HA3 -0.359 3.601 3.960 0.000 0.000 0.257 143 G C 0.555 175.311 174.900 -0.240 0.000 0.998 143 G CA 0.403 45.330 45.100 -0.287 0.000 0.620 143 G HN 0.324 nan 8.290 nan 0.000 0.529 144 F N 0.978 120.748 119.950 -0.299 0.000 2.064 144 F HA -0.248 4.279 4.527 0.000 0.000 0.292 144 F C 2.833 178.399 175.800 -0.390 0.000 1.107 144 F CA 2.313 59.995 58.000 -0.529 0.000 1.243 144 F CB -1.092 37.426 39.000 -0.804 0.000 0.949 144 F HN 0.302 nan 8.300 nan 0.000 0.506 145 L N -0.960 120.253 121.223 -0.016 0.000 2.551 145 L HA 0.141 4.481 4.340 0.000 0.000 0.228 145 L C 1.698 178.596 176.870 0.047 0.000 1.153 145 L CA 0.425 55.291 54.840 0.045 0.000 0.851 145 L CB -1.568 40.539 42.059 0.080 0.000 0.959 145 L HN 0.474 nan 8.230 nan 0.000 0.451 146 G N 0.985 109.789 108.800 0.007 0.000 2.539 146 G HA2 -0.370 3.590 3.960 0.000 0.000 0.256 146 G HA3 -0.370 3.590 3.960 0.000 0.000 0.256 146 G C -0.076 174.833 174.900 0.015 0.000 1.233 146 G CA 0.040 45.145 45.100 0.008 0.000 0.936 146 G HN 0.328 nan 8.290 nan 0.000 0.571 147 E N 0.615 120.828 120.200 0.021 0.000 2.341 147 E HA 0.359 4.709 4.350 0.000 0.000 0.256 147 E C 0.753 177.372 176.600 0.032 0.000 1.125 147 E CA 0.032 56.444 56.400 0.021 0.000 0.939 147 E CB -0.276 29.435 29.700 0.019 0.000 0.991 147 E HN 0.460 nan 8.360 nan 0.000 0.458 148 I N 4.863 125.449 120.570 0.026 0.000 2.471 148 I HA 0.021 4.191 4.170 0.000 0.000 0.286 148 I C 1.072 177.175 176.117 -0.022 0.000 1.079 148 I CA 0.008 61.322 61.300 0.024 0.000 1.398 148 I CB 0.625 38.653 38.000 0.045 0.000 1.403 148 I HN 0.638 nan 8.210 nan 0.000 0.530 149 N N 4.361 123.070 118.700 0.015 0.000 2.294 149 N HA 0.089 4.829 4.740 0.000 0.000 0.186 149 N C -0.064 175.440 175.510 -0.010 0.000 1.107 149 N CA -0.190 52.863 53.050 0.005 0.000 0.884 149 N CB 0.615 39.128 38.487 0.044 0.000 1.030 149 N HN 0.653 nan 8.380 nan 0.000 0.482 150 E N -0.389 119.818 120.200 0.012 0.000 2.381 150 E HA 0.430 4.780 4.350 0.000 0.000 0.286 150 E C -2.085 174.528 176.600 0.022 0.000 0.960 150 E CA -0.774 55.630 56.400 0.008 0.000 0.793 150 E CB 2.031 31.782 29.700 0.085 0.000 1.225 150 E HN -0.087 nan 8.360 nan 0.000 0.420 151 V N 3.211 123.126 119.914 0.002 0.000 2.577 151 V HA 0.411 4.531 4.120 0.000 0.000 0.303 151 V C -0.688 175.466 176.094 0.100 0.000 1.042 151 V CA -0.723 61.630 62.300 0.088 0.000 0.872 151 V CB 1.757 33.688 31.823 0.182 0.000 0.998 151 V HN 0.692 nan 8.190 nan 0.000 0.423 152 E N 2.305 122.571 120.200 0.109 0.000 2.171 152 E HA 0.658 5.008 4.350 0.000 0.000 0.271 152 E C -1.001 175.652 176.600 0.088 0.000 0.916 152 E CA -0.335 56.120 56.400 0.092 0.000 0.774 152 E CB 1.936 31.686 29.700 0.083 0.000 1.128 152 E HN 0.726 nan 8.360 nan 0.000 0.403 153 T N 3.232 117.811 114.554 0.041 0.000 2.881 153 T HA 0.444 4.794 4.350 0.000 0.000 0.290 153 T C -1.499 173.125 174.700 -0.126 0.000 1.000 153 T CA -0.552 61.441 62.100 -0.177 0.000 0.978 153 T CB 0.735 69.508 68.868 -0.159 0.000 0.997 153 T HN 0.512 nan 8.240 nan 0.000 0.443 154 H N 2.502 121.304 119.070 -0.447 0.000 2.797 154 H HA 0.777 5.333 4.556 0.000 0.000 0.362 154 H C -0.359 174.749 175.328 -0.366 0.000 1.183 154 H CA -1.066 54.742 56.048 -0.399 0.000 1.197 154 H CB 1.621 31.138 29.762 -0.409 0.000 1.835 154 H HN 0.556 nan 8.280 nan 0.000 0.567 155 I N 2.416 122.821 120.570 -0.275 0.000 2.594 155 I HA 0.100 4.270 4.170 0.000 0.000 0.272 155 I C -1.403 174.384 176.117 -0.551 0.000 1.225 155 I CA -0.342 60.743 61.300 -0.357 0.000 1.084 155 I CB 0.806 38.663 38.000 -0.238 0.000 1.324 155 I HN 0.455 nan 8.210 nan 0.000 0.481 156 D N 4.225 124.297 120.400 -0.545 0.000 2.414 156 D HA 0.690 5.330 4.640 0.000 0.000 0.241 156 D C -1.114 174.773 176.300 -0.688 0.000 1.008 156 D CA -0.234 53.464 54.000 -0.503 0.000 1.001 156 D CB 2.452 43.185 40.800 -0.112 0.000 1.277 156 D HN 0.124 nan 8.370 nan 0.000 0.538 157 Y N -0.967 119.296 120.300 -0.062 0.000 2.670 157 Y HA 0.303 4.853 4.550 0.000 0.000 0.334 157 Y C -1.081 174.898 175.900 0.133 0.000 1.185 157 Y CA -1.142 56.978 58.100 0.032 0.000 1.053 157 Y CB 1.374 39.837 38.460 0.005 0.000 1.298 157 Y HN 0.258 nan 8.280 nan 0.000 0.459 158 Y N 2.043 122.492 120.300 0.248 0.000 2.837 158 Y HA 0.549 5.099 4.550 0.000 0.000 0.356 158 Y C -0.659 175.342 175.900 0.168 0.000 1.035 158 Y CA -1.047 57.157 58.100 0.174 0.000 1.165 158 Y CB 0.308 38.841 38.460 0.121 0.000 1.147 158 Y HN 0.522 nan 8.280 nan 0.000 0.628 159 R N 4.801 125.228 120.500 -0.122 0.000 2.835 159 R HA 0.265 4.605 4.340 0.000 0.000 0.290 159 R C -2.844 173.359 176.300 -0.161 0.000 1.410 159 R CA -1.749 54.280 56.100 -0.119 0.000 1.590 159 R CB 0.477 30.788 30.300 0.019 0.000 1.288 159 R HN 0.353 nan 8.270 nan 0.000 0.637 160 P HA -0.018 nan 4.420 nan 0.000 0.268 160 P C 0.717 177.950 177.300 -0.112 0.000 1.204 160 P CA 0.926 63.904 63.100 -0.202 0.000 0.768 160 P CB 1.146 32.685 31.700 -0.269 0.000 0.842 161 G N 2.631 111.393 108.800 -0.063 0.000 2.162 161 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 161 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 161 G C 0.993 175.859 174.900 -0.056 0.000 0.976 161 G CA 0.556 45.627 45.100 -0.048 0.000 0.655 161 G HN 0.662 nan 8.290 nan 0.000 0.533 162 S N -0.912 114.743 115.700 -0.075 0.000 2.446 162 S HA 0.355 4.825 4.470 0.000 0.000 0.225 162 S C 0.929 175.462 174.600 -0.112 0.000 1.016 162 S CA 0.713 58.860 58.200 -0.088 0.000 0.943 162 S CB 0.317 63.460 63.200 -0.095 0.000 0.786 162 S HN 0.449 nan 8.310 nan 0.000 0.508 163 I N 3.588 124.075 120.570 -0.138 0.000 2.388 163 I HA 0.321 4.491 4.170 0.000 0.000 0.281 163 I C 0.818 176.895 176.117 -0.066 0.000 1.046 163 I CA -0.086 61.136 61.300 -0.129 0.000 1.187 163 I CB 0.197 38.069 38.000 -0.214 0.000 1.351 163 I HN 0.404 nan 8.210 nan 0.000 0.472 164 T N 0.371 114.898 114.554 -0.046 0.000 2.975 164 T HA 0.239 4.589 4.350 0.000 0.000 0.261 164 T C 0.623 175.311 174.700 -0.020 0.000 0.984 164 T CA -0.175 61.909 62.100 -0.027 0.000 0.911 164 T CB 0.420 69.274 68.868 -0.024 0.000 1.127 164 T HN 0.200 nan 8.240 nan 0.000 0.514 165 E N 2.386 122.572 120.200 -0.023 0.000 2.398 165 E HA 0.315 4.666 4.350 0.000 0.000 0.263 165 E C -0.215 176.376 176.600 -0.015 0.000 1.046 165 E CA 0.294 56.682 56.400 -0.020 0.000 0.908 165 E CB 0.452 30.138 29.700 -0.023 0.000 0.963 165 E HN 0.532 nan 8.360 nan 0.000 0.431 166 Q N 0.712 120.502 119.800 -0.017 0.000 2.282 166 Q HA 0.730 5.070 4.340 0.000 0.000 0.260 166 Q C -0.026 175.957 176.000 -0.029 0.000 0.964 166 Q CA -0.643 55.151 55.803 -0.016 0.000 0.880 166 Q CB 2.174 30.904 28.738 -0.014 0.000 1.286 166 Q HN 0.658 nan 8.270 nan 0.000 0.445 167 G N 1.830 110.608 108.800 -0.038 0.000 2.364 167 G HA2 0.366 4.326 3.960 0.000 0.000 0.286 167 G HA3 0.366 4.326 3.960 0.000 0.000 0.286 167 G C -2.889 171.957 174.900 -0.090 0.000 1.241 167 G CA -0.648 44.416 45.100 -0.061 0.000 0.887 167 G HN 0.500 nan 8.290 nan 0.000 0.484 168 P HA 0.255 nan 4.420 nan 0.000 0.278 168 P C 0.618 177.734 177.300 -0.306 0.000 1.258 168 P CA -0.422 62.549 63.100 -0.215 0.000 0.811 168 P CB 1.691 33.259 31.700 -0.221 0.000 1.063 169 K N 0.689 120.780 120.400 -0.515 0.000 2.113 169 K HA -0.223 4.097 4.320 0.000 0.000 0.208 169 K C 1.135 177.305 176.600 -0.716 0.000 1.047 169 K CA 1.728 57.549 56.287 -0.776 0.000 0.928 169 K CB -0.541 31.034 32.500 -1.541 0.000 0.716 169 K HN 0.223 nan 8.250 nan 0.000 0.446 170 E N 0.953 120.683 120.200 -0.784 0.000 2.331 170 E HA -0.115 4.235 4.350 0.000 0.000 0.199 170 E C 1.047 177.510 176.600 -0.228 0.000 1.008 170 E CA 0.992 56.998 56.400 -0.656 0.000 0.843 170 E CB -0.114 29.322 29.700 -0.440 0.000 0.761 170 E HN 0.435 nan 8.360 nan 0.000 0.507 171 N N -0.307 118.294 118.700 -0.165 0.000 2.299 171 N HA 0.077 4.817 4.740 0.000 0.000 0.187 171 N C 0.613 176.141 175.510 0.029 0.000 1.099 171 N CA 0.593 53.613 53.050 -0.049 0.000 0.867 171 N CB 0.409 38.861 38.487 -0.058 0.000 0.974 171 N HN 0.122 nan 8.380 nan 0.000 0.477 172 G N -0.509 108.336 108.800 0.075 0.000 2.588 172 G HA2 0.235 4.195 3.960 0.000 0.000 0.281 172 G HA3 0.235 4.195 3.960 0.000 0.000 0.281 172 G C 0.772 175.838 174.900 0.278 0.000 1.236 172 G CA -0.340 44.870 45.100 0.185 0.000 0.969 172 G HN 0.047 nan 8.290 nan 0.000 0.504 173 S N -0.718 115.199 115.700 0.360 0.000 2.383 173 S HA -0.115 4.355 4.470 0.000 0.000 0.227 173 S C 1.858 176.774 174.600 0.528 0.000 1.026 173 S CA 0.872 59.352 58.200 0.468 0.000 0.981 173 S CB -0.337 63.211 63.200 0.580 0.000 0.818 173 S HN 0.479 nan 8.310 nan 0.000 0.472 174 F N 1.272 121.406 119.950 0.307 0.000 2.171 174 F HA -0.096 4.431 4.527 0.000 0.000 0.300 174 F C 1.834 177.584 175.800 -0.083 0.000 1.090 174 F CA 0.981 58.908 58.000 -0.121 0.000 1.293 174 F CB -0.520 38.435 39.000 -0.075 0.000 1.013 174 F HN 0.175 nan 8.300 nan 0.000 0.486 175 Y N -0.485 119.827 120.300 0.020 0.000 2.457 175 Y HA 0.081 4.631 4.550 0.000 0.000 0.292 175 Y C 2.520 178.350 175.900 -0.117 0.000 1.125 175 Y CA 1.232 59.262 58.100 -0.117 0.000 1.254 175 Y CB -0.632 37.801 38.460 -0.046 0.000 1.012 175 Y HN 0.078 nan 8.280 nan 0.000 0.555 176 G N -1.546 107.321 108.800 0.111 0.000 2.545 176 G HA2 0.014 3.974 3.960 0.000 0.000 0.212 176 G HA3 0.014 3.974 3.960 0.000 0.000 0.212 176 G C 1.335 176.242 174.900 0.012 0.000 1.144 176 G CA 0.360 45.499 45.100 0.066 0.000 0.813 176 G HN 0.322 nan 8.290 nan 0.000 0.531 177 L N -0.180 121.104 121.223 0.100 0.000 2.547 177 L HA 0.280 4.620 4.340 0.000 0.000 0.218 177 L C 2.932 179.832 176.870 0.051 0.000 1.048 177 L CA 0.633 55.568 54.840 0.158 0.000 0.859 177 L CB -0.207 42.066 42.059 0.357 0.000 1.128 177 L HN 0.207 nan 8.230 nan 0.000 0.483 178 G N 0.980 109.697 108.800 -0.139 0.000 2.469 178 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 178 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 178 G C 1.510 176.130 174.900 -0.465 0.000 1.136 178 G CA 1.096 45.883 45.100 -0.522 0.000 0.759 178 G HN 0.233 nan 8.290 nan 0.000 0.562 179 I N 0.282 120.546 120.570 -0.511 0.000 2.208 179 I HA -0.198 3.972 4.170 0.000 0.000 0.245 179 I C 2.477 178.441 176.117 -0.255 0.000 1.097 179 I CA 1.465 62.504 61.300 -0.435 0.000 1.363 179 I CB -0.290 37.433 38.000 -0.462 0.000 1.051 179 I HN 0.193 nan 8.210 nan 0.000 0.413 180 H N 0.504 119.482 119.070 -0.154 0.000 2.326 180 H HA 0.094 4.650 4.556 0.000 0.000 0.301 180 H C 1.300 176.553 175.328 -0.125 0.000 1.081 180 H CA 0.772 56.734 56.048 -0.143 0.000 1.334 180 H CB -0.716 28.975 29.762 -0.118 0.000 1.385 180 H HN 0.233 nan 8.280 nan 0.000 0.504 187 A N 0.910 123.739 122.820 0.016 0.000 2.070 187 A HA -0.113 4.207 4.320 0.000 0.000 0.220 187 A C 2.092 179.629 177.584 -0.079 0.000 1.159 187 A CA 1.844 53.864 52.037 -0.028 0.000 0.656 187 A CB -0.307 18.668 19.000 -0.041 0.000 0.800 187 A HN 0.356 nan 8.150 nan 0.000 0.453 188 L N -2.666 118.475 121.223 -0.137 0.000 2.200 188 L HA 0.294 4.634 4.340 0.000 0.000 0.200 188 L C 1.621 178.189 176.870 -0.504 0.000 1.072 188 L CA 1.701 56.304 54.840 -0.394 0.000 0.787 188 L CB -0.326 41.358 42.059 -0.626 0.000 0.957 188 L HN 0.288 nan 8.230 nan 0.000 0.459 189 F N -0.099 119.782 119.950 -0.115 0.000 2.746 189 F HA 0.551 5.078 4.527 0.000 0.000 0.297 189 F C 1.489 177.204 175.800 -0.140 0.000 1.113 189 F CA 0.323 58.159 58.000 -0.274 0.000 1.367 189 F CB -0.438 38.179 39.000 -0.639 0.000 1.111 189 F HN 0.210 nan 8.300 nan 0.000 0.590 190 G N 0.757 109.661 108.800 0.174 0.000 2.548 190 G HA2 -0.225 3.735 3.960 0.000 0.000 0.208 190 G HA3 -0.225 3.735 3.960 0.000 0.000 0.208 190 G C -0.542 174.572 174.900 0.358 0.000 1.308 190 G CA -0.804 44.427 45.100 0.218 0.000 0.924 190 G HN 0.302 nan 8.290 nan 0.000 0.540 191 R N 1.551 122.202 120.500 0.252 0.000 2.265 191 R HA 0.493 4.833 4.340 0.000 0.000 0.314 191 R C -1.784 174.551 176.300 0.059 0.000 1.053 191 R CA -1.066 55.122 56.100 0.146 0.000 0.931 191 R CB 0.823 31.166 30.300 0.071 0.000 1.024 191 R HN 0.503 nan 8.270 nan 0.000 0.457 192 P HA 0.121 nan 4.420 nan 0.000 0.278 192 P C -0.871 176.251 177.300 -0.298 0.000 1.258 192 P CA -0.303 62.373 63.100 -0.707 0.000 0.811 192 P CB 1.028 32.212 31.700 -0.859 0.000 1.063 193 D N -0.709 119.535 120.400 -0.261 0.000 2.271 193 D HA -0.040 4.600 4.640 0.000 0.000 0.206 193 D C 0.530 176.734 176.300 -0.159 0.000 0.967 193 D CA 0.636 54.553 54.000 -0.138 0.000 0.867 193 D CB 0.081 40.833 40.800 -0.080 0.000 0.960 193 D HN 0.542 nan 8.370 nan 0.000 0.509 194 Q N -0.613 119.073 119.800 -0.190 0.000 2.482 194 Q HA 0.620 4.960 4.340 0.000 0.000 0.286 194 Q C -1.734 174.177 176.000 -0.148 0.000 1.007 194 Q CA -1.181 54.488 55.803 -0.223 0.000 0.801 194 Q CB 2.286 30.805 28.738 -0.365 0.000 1.455 194 Q HN -0.046 nan 8.270 nan 0.000 0.398 195 V N 0.763 120.586 119.914 -0.152 0.000 2.841 195 V HA 0.702 4.822 4.120 0.000 0.000 0.310 195 V C -0.560 175.315 176.094 -0.365 0.000 1.090 195 V CA -0.480 61.671 62.300 -0.248 0.000 0.930 195 V CB 2.090 33.704 31.823 -0.348 0.000 1.014 195 V HN 0.992 nan 8.190 nan 0.000 0.425 196 T N 0.323 114.647 114.554 -0.384 0.000 2.829 196 T HA 0.801 5.151 4.350 0.000 0.000 0.280 196 T C -1.217 173.224 174.700 -0.431 0.000 0.999 196 T CA -0.581 61.352 62.100 -0.279 0.000 0.983 196 T CB 1.257 70.083 68.868 -0.070 0.000 0.968 196 T HN 0.394 nan 8.240 nan 0.000 0.446 197 Y N 0.811 121.061 120.300 -0.083 0.000 2.429 197 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 197 Y C -0.131 175.694 175.900 -0.125 0.000 1.004 197 Y CA -1.098 56.898 58.100 -0.174 0.000 1.075 197 Y CB 2.014 40.289 38.460 -0.308 0.000 1.214 197 Y HN 0.736 nan 8.280 nan 0.000 0.455 198 D N 3.104 123.541 120.400 0.060 0.000 2.363 198 D HA 0.356 4.996 4.640 0.000 0.000 0.258 198 D C -1.462 174.913 176.300 0.125 0.000 1.259 198 D CA -0.044 54.011 54.000 0.091 0.000 0.921 198 D CB 0.159 41.050 40.800 0.152 0.000 1.201 198 D HN 0.507 nan 8.370 nan 0.000 0.524 199 I N 4.396 124.970 120.570 0.007 0.000 2.389 199 I HA 0.573 4.743 4.170 0.000 0.000 0.288 199 I C 0.406 176.569 176.117 0.076 0.000 0.999 199 I CA -0.573 60.733 61.300 0.010 0.000 1.129 199 I CB 1.120 38.933 38.000 -0.311 0.000 1.288 199 I HN 0.316 nan 8.210 nan 0.000 0.444 200 R N 3.867 124.487 120.500 0.201 0.000 2.921 200 R HA 0.411 4.751 4.340 0.000 0.000 0.268 200 R C -1.714 174.698 176.300 0.187 0.000 1.008 200 R CA -1.005 55.180 56.100 0.142 0.000 0.876 200 R CB 1.105 31.435 30.300 0.050 0.000 1.395 200 R HN 0.413 nan 8.270 nan 0.000 0.443 201 N N 0.866 119.631 118.700 0.109 0.000 2.531 201 N HA 0.079 4.819 4.740 0.000 0.000 0.268 201 N C -0.815 174.719 175.510 0.040 0.000 1.023 201 N CA -0.432 52.681 53.050 0.105 0.000 0.896 201 N CB 1.224 39.758 38.487 0.078 0.000 1.233 201 N HN 0.661 nan 8.380 nan 0.000 0.512 202 N N 2.560 121.277 118.700 0.029 0.000 2.515 202 N HA -0.035 4.706 4.740 0.000 0.000 0.191 202 N C 0.362 175.873 175.510 0.002 0.000 1.182 202 N CA 0.656 53.685 53.050 -0.034 0.000 0.879 202 N CB 0.330 38.760 38.487 -0.096 0.000 0.984 202 N HN 0.642 nan 8.380 nan 0.000 0.453 203 E N -0.752 119.460 120.200 0.020 0.000 2.378 203 E HA 0.212 4.562 4.350 0.000 0.000 0.200 203 E C -0.596 176.008 176.600 0.007 0.000 0.882 203 E CA 0.208 56.616 56.400 0.014 0.000 1.061 203 E CB 0.889 30.597 29.700 0.015 0.000 1.049 203 E HN 0.036 nan 8.360 nan 0.000 0.494 204 V N 2.170 122.090 119.914 0.009 0.000 2.289 204 V HA 0.073 4.193 4.120 0.000 0.000 0.272 204 V C 0.960 177.061 176.094 0.013 0.000 1.026 204 V CA -0.066 62.238 62.300 0.007 0.000 0.807 204 V CB 1.036 32.860 31.823 0.002 0.000 1.044 204 V HN 0.197 nan 8.190 nan 0.000 0.443 205 S N 3.893 119.598 115.700 0.009 0.000 2.407 205 S HA -0.281 4.189 4.470 0.000 0.000 0.244 205 S C 1.935 176.548 174.600 0.021 0.000 1.077 205 S CA 2.714 60.921 58.200 0.012 0.000 1.159 205 S CB 0.003 63.206 63.200 0.006 0.000 1.045 205 S HN 0.933 nan 8.310 nan 0.000 0.438 206 E N 1.387 121.596 120.200 0.016 0.000 2.482 206 E HA 0.204 4.554 4.350 0.000 0.000 0.196 206 E C 0.786 177.398 176.600 0.020 0.000 1.047 206 E CA 0.614 57.025 56.400 0.017 0.000 0.869 206 E CB -0.541 29.165 29.700 0.009 0.000 0.836 206 E HN 0.588 nan 8.360 nan 0.000 0.520 207 A N 1.852 124.684 122.820 0.021 0.000 2.296 207 A HA 0.374 4.694 4.320 0.000 0.000 0.264 207 A C 0.752 178.359 177.584 0.040 0.000 1.097 207 A CA -0.088 51.961 52.037 0.019 0.000 0.811 207 A CB 0.491 19.497 19.000 0.010 0.000 1.072 207 A HN 0.258 nan 8.150 nan 0.000 0.495 208 V N 0.160 120.095 119.914 0.034 0.000 2.999 208 V HA 0.198 4.319 4.120 0.000 0.000 0.307 208 V C 0.364 176.522 176.094 0.107 0.000 1.084 208 V CA -0.338 62.000 62.300 0.063 0.000 1.155 208 V CB 0.119 31.965 31.823 0.038 0.000 0.975 208 V HN 0.922 nan 8.190 nan 0.000 0.490 209 D N 3.663 124.172 120.400 0.182 0.000 2.458 209 D HA -0.040 4.600 4.640 0.000 0.000 0.243 209 D C 0.157 176.604 176.300 0.244 0.000 1.146 209 D CA 0.120 54.262 54.000 0.236 0.000 0.877 209 D CB 0.614 41.608 40.800 0.323 0.000 1.176 209 D HN 0.893 nan 8.370 nan 0.000 0.461 210 N N 1.920 120.765 118.700 0.243 0.000 2.238 210 N HA 0.047 4.787 4.740 0.000 0.000 0.235 210 N C -1.217 174.564 175.510 0.451 0.000 1.209 210 N CA -0.612 52.590 53.050 0.253 0.000 0.879 210 N CB -0.058 38.431 38.487 0.002 0.000 1.136 210 N HN 0.618 nan 8.380 nan 0.000 0.517 211 Y N 0.827 121.264 120.300 0.228 0.000 2.482 211 Y HA 0.575 5.126 4.550 0.000 0.000 0.334 211 Y C -2.120 173.871 175.900 0.151 0.000 1.091 211 Y CA -1.431 56.730 58.100 0.101 0.000 1.027 211 Y CB 1.265 39.766 38.460 0.069 0.000 1.306 211 Y HN 0.016 nan 8.280 nan 0.000 0.446 212 F N 3.289 122.919 119.950 -0.534 0.000 2.650 212 F HA 0.557 5.084 4.527 0.000 0.000 0.310 212 F C -2.207 173.300 175.800 -0.488 0.000 1.112 212 F CA -0.879 56.938 58.000 -0.305 0.000 0.986 212 F CB 1.848 40.767 39.000 -0.135 0.000 1.285 212 F HN 0.374 nan 8.300 nan 0.000 0.440 213 D N 3.352 123.773 120.400 0.035 0.000 2.358 213 D HA 0.452 5.092 4.640 0.000 0.000 0.253 213 D C -1.752 174.577 176.300 0.049 0.000 1.288 213 D CA -0.125 53.863 54.000 -0.020 0.000 0.950 213 D CB 2.114 42.934 40.800 0.033 0.000 1.197 213 D HN 0.505 nan 8.370 nan 0.000 0.550 214 V N 3.447 123.405 119.914 0.073 0.000 2.448 214 V HA 0.414 4.534 4.120 0.000 0.000 0.295 214 V C -0.206 175.845 176.094 -0.072 0.000 1.025 214 V CA -0.834 61.444 62.300 -0.038 0.000 0.859 214 V CB 1.956 33.778 31.823 -0.001 0.000 0.988 214 V HN 0.382 nan 8.190 nan 0.000 0.431 215 D N 4.300 124.612 120.400 -0.148 0.000 2.192 215 D HA 0.521 5.161 4.640 0.000 0.000 0.246 215 D C -0.532 175.631 176.300 -0.230 0.000 1.042 215 D CA -0.184 53.703 54.000 -0.188 0.000 0.847 215 D CB 2.368 43.036 40.800 -0.220 0.000 1.186 215 D HN 0.312 nan 8.370 nan 0.000 0.461 216 L N 3.210 124.299 121.223 -0.223 0.000 2.276 216 L HA 0.255 4.595 4.340 0.000 0.000 0.286 216 L C 0.100 176.781 176.870 -0.316 0.000 1.024 216 L CA -0.606 54.106 54.840 -0.214 0.000 0.826 216 L CB 0.889 42.913 42.059 -0.059 0.000 1.211 216 L HN 0.241 nan 8.230 nan 0.000 0.422 217 H N 3.652 122.560 119.070 -0.270 0.000 2.527 217 H HA 0.265 4.821 4.556 0.000 0.000 0.321 217 H C -1.172 173.942 175.328 -0.356 0.000 1.087 217 H CA -0.142 55.782 56.048 -0.207 0.000 1.337 217 H CB 1.345 31.009 29.762 -0.162 0.000 1.440 217 H HN 0.386 nan 8.280 nan 0.000 0.490 218 Y N 1.539 121.852 120.300 0.021 0.000 2.555 218 Y HA 0.310 4.860 4.550 0.000 0.000 0.326 218 Y C 1.167 177.075 175.900 0.013 0.000 0.984 218 Y CA 0.154 58.253 58.100 -0.001 0.000 1.298 218 Y CB 1.278 39.706 38.460 -0.053 0.000 1.094 218 Y HN 1.079 nan 8.280 nan 0.000 0.500 219 G N 1.644 110.508 108.800 0.107 0.000 2.547 219 G HA2 -0.339 3.621 3.960 0.000 0.000 0.271 219 G HA3 -0.339 3.621 3.960 0.000 0.000 0.271 219 G C 0.955 175.897 174.900 0.070 0.000 1.209 219 G CA 0.436 45.580 45.100 0.073 0.000 0.959 219 G HN 0.960 nan 8.290 nan 0.000 0.563 220 S N -0.992 114.743 115.700 0.057 0.000 2.526 220 S HA 0.284 4.754 4.470 0.000 0.000 0.220 220 S C 1.651 176.288 174.600 0.063 0.000 1.017 220 S CA 0.975 59.206 58.200 0.052 0.000 0.930 220 S CB 0.554 63.769 63.200 0.025 0.000 0.856 220 S HN 0.710 nan 8.310 nan 0.000 0.497 221 K N 0.080 120.514 120.400 0.057 0.000 2.166 221 K HA 0.321 4.641 4.320 0.000 0.000 0.201 221 K C -0.038 176.580 176.600 0.030 0.000 1.052 221 K CA 0.317 56.629 56.287 0.041 0.000 0.969 221 K CB 0.012 32.529 32.500 0.027 0.000 0.761 221 K HN 0.302 nan 8.250 nan 0.000 0.459 222 L N 1.096 122.339 121.223 0.034 0.000 2.346 222 L HA 0.384 4.724 4.340 0.000 0.000 0.276 222 L C -1.263 175.614 176.870 0.011 0.000 1.006 222 L CA -0.335 54.489 54.840 -0.027 0.000 0.817 222 L CB 1.563 43.536 42.059 -0.144 0.000 1.272 222 L HN -0.161 nan 8.230 nan 0.000 0.421 223 K N 3.499 123.847 120.400 -0.086 0.000 2.498 223 K HA 0.735 5.055 4.320 0.000 0.000 0.254 223 K C -2.083 174.430 176.600 -0.145 0.000 0.933 223 K CA -0.704 55.483 56.287 -0.166 0.000 0.806 223 K CB 2.199 34.523 32.500 -0.293 0.000 1.301 223 K HN 0.460 nan 8.250 nan 0.000 0.432 224 V N 3.883 123.739 119.914 -0.096 0.000 2.444 224 V HA 0.363 4.483 4.120 0.000 0.000 0.294 224 V C -0.679 175.402 176.094 -0.021 0.000 1.022 224 V CA -0.799 61.489 62.300 -0.021 0.000 0.850 224 V CB 1.544 33.423 31.823 0.094 0.000 0.992 224 V HN 0.692 nan 8.190 nan 0.000 0.426 225 K N 4.595 124.994 120.400 -0.002 0.000 2.293 225 K HA 0.634 4.954 4.320 0.000 0.000 0.267 225 K C -0.729 175.870 176.600 -0.002 0.000 1.010 225 K CA -0.510 55.766 56.287 -0.018 0.000 0.875 225 K CB 1.632 34.116 32.500 -0.026 0.000 1.106 225 K HN 0.629 nan 8.250 nan 0.000 0.450 226 V N 1.391 121.325 119.914 0.032 0.000 2.394 226 V HA 0.567 4.687 4.120 0.000 0.000 0.282 226 V C -0.608 175.528 176.094 0.069 0.000 1.031 226 V CA -0.674 61.679 62.300 0.088 0.000 0.881 226 V CB 1.057 33.001 31.823 0.202 0.000 0.982 226 V HN 0.771 nan 8.190 nan 0.000 0.451 227 K N 2.753 122.973 120.400 -0.301 0.000 2.464 227 K HA 0.768 5.088 4.320 0.000 0.000 0.253 227 K C -1.097 174.829 176.600 -1.123 0.000 0.933 227 K CA -0.446 55.355 56.287 -0.810 0.000 0.801 227 K CB 2.586 34.394 32.500 -1.153 0.000 1.271 227 K HN 0.895 nan 8.250 nan 0.000 0.430 228 T N 2.143 115.793 114.554 -1.506 0.000 2.971 228 T HA 0.366 4.716 4.350 0.000 0.000 0.304 228 T C -1.649 172.515 174.700 -0.893 0.000 1.038 228 T CA -0.808 60.596 62.100 -1.161 0.000 1.007 228 T CB 1.125 69.246 68.868 -1.244 0.000 1.055 228 T HN 0.549 nan 8.240 nan 0.000 0.451 229 N N 0.582 118.995 118.700 -0.479 0.000 2.369 229 N HA 0.227 4.967 4.740 0.000 0.000 0.287 229 N C -0.267 175.222 175.510 -0.034 0.000 1.067 229 N CA -0.475 52.514 53.050 -0.102 0.000 0.888 229 N CB 1.370 39.898 38.487 0.069 0.000 1.616 229 N HN 0.642 nan 8.380 nan 0.000 0.482 230 H N 0.894 120.061 119.070 0.162 0.000 2.526 230 H HA 0.256 4.812 4.556 0.000 0.000 0.274 230 H C -0.219 175.187 175.328 0.130 0.000 0.999 230 H CA 0.274 56.435 56.048 0.188 0.000 1.157 230 H CB 0.687 30.533 29.762 0.141 0.000 1.407 230 H HN 0.261 nan 8.280 nan 0.000 0.568 231 S N 1.193 117.031 115.700 0.231 0.000 2.204 231 S HA 0.227 4.697 4.470 0.000 0.000 0.178 231 S C -0.223 174.577 174.600 0.334 0.000 1.493 231 S CA -0.345 57.987 58.200 0.220 0.000 1.266 231 S CB 0.776 64.078 63.200 0.170 0.000 1.232 231 S HN -0.051 nan 8.310 nan 0.000 0.406 232 V N 2.187 122.322 119.914 0.368 0.000 2.325 232 V HA 0.457 4.577 4.120 0.000 0.000 0.280 232 V C 1.049 177.303 176.094 0.268 0.000 1.016 232 V CA -0.473 62.004 62.300 0.295 0.000 0.818 232 V CB 0.807 32.794 31.823 0.273 0.000 1.019 232 V HN 0.618 nan 8.190 nan 0.000 0.434 233 A N 3.402 126.294 122.820 0.119 0.000 1.854 233 A HA 0.025 4.345 4.320 0.000 0.000 0.214 233 A C 1.492 179.031 177.584 -0.076 0.000 1.192 233 A CA 1.292 53.233 52.037 -0.160 0.000 0.611 233 A CB -0.044 18.732 19.000 -0.374 0.000 0.832 233 A HN 0.682 nan 8.150 nan 0.000 0.442 234 S N 1.177 116.840 115.700 -0.062 0.000 2.423 234 S HA 0.517 4.988 4.470 0.000 0.000 0.317 234 S C -2.698 171.869 174.600 -0.056 0.000 1.065 234 S CA -1.790 56.372 58.200 -0.063 0.000 1.111 234 S CB 0.055 63.201 63.200 -0.091 0.000 0.968 234 S HN 0.175 nan 8.310 nan 0.000 0.474 235 P HA 0.043 nan 4.420 nan 0.000 0.264 235 P C -0.855 176.488 177.300 0.071 0.000 1.179 235 P CA 0.183 63.325 63.100 0.071 0.000 0.763 235 P CB 0.170 31.928 31.700 0.097 0.000 0.806 236 Y N 2.247 122.506 120.300 -0.067 0.000 2.334 236 Y HA 0.335 4.885 4.550 0.000 0.000 0.325 236 Y C -1.495 174.226 175.900 -0.299 0.000 1.308 236 Y CA -2.062 55.912 58.100 -0.210 0.000 1.389 236 Y CB -0.549 37.541 38.460 -0.615 0.000 1.328 236 Y HN 0.352 nan 8.280 nan 0.000 0.532 237 P HA 0.083 nan 4.420 nan 0.000 0.270 237 P C 0.194 177.235 177.300 -0.433 0.000 1.223 237 P CA -0.126 62.477 63.100 -0.828 0.000 0.785 237 P CB 0.785 31.991 31.700 -0.823 0.000 0.923 238 R N 0.868 121.170 120.500 -0.330 0.000 2.119 238 R HA 0.188 4.528 4.340 0.000 0.000 0.222 238 R C -0.229 175.810 176.300 -0.435 0.000 1.088 238 R CA 1.330 57.263 56.100 -0.278 0.000 0.984 238 R CB -0.185 30.049 30.300 -0.110 0.000 0.884 238 R HN 0.400 nan 8.270 nan 0.000 0.447 239 F N -0.864 118.998 119.950 -0.146 0.000 2.596 239 F HA 0.486 5.013 4.527 0.000 0.000 0.311 239 F C -0.808 174.902 175.800 -0.149 0.000 1.116 239 F CA -0.931 57.035 58.000 -0.058 0.000 0.957 239 F CB 1.847 40.886 39.000 0.065 0.000 1.250 239 F HN -0.284 nan 8.300 nan 0.000 0.444 240 I N 3.750 124.377 120.570 0.095 0.000 2.533 240 I HA 0.636 4.806 4.170 0.000 0.000 0.290 240 I C -1.354 174.745 176.117 -0.030 0.000 1.056 240 I CA -1.003 60.254 61.300 -0.073 0.000 1.057 240 I CB 2.177 40.102 38.000 -0.125 0.000 1.240 240 I HN 0.177 nan 8.210 nan 0.000 0.423 241 V N 5.138 124.981 119.914 -0.118 0.000 2.623 241 V HA 0.485 4.605 4.120 0.000 0.000 0.304 241 V C -0.928 175.050 176.094 -0.192 0.000 1.054 241 V CA -0.655 61.626 62.300 -0.032 0.000 0.882 241 V CB 1.991 33.920 31.823 0.176 0.000 1.002 241 V HN 0.591 nan 8.190 nan 0.000 0.424 242 H N 2.596 121.741 119.070 0.125 0.000 2.609 242 H HA 0.759 5.315 4.556 0.000 0.000 0.344 242 H C 0.193 175.575 175.328 0.089 0.000 1.040 242 H CA -0.122 55.993 56.048 0.111 0.000 1.216 242 H CB 2.376 32.191 29.762 0.088 0.000 1.529 242 H HN 0.887 nan 8.280 nan 0.000 0.519 243 G N 0.067 109.004 108.800 0.229 0.000 2.816 243 G HA2 0.295 4.255 3.960 0.000 0.000 0.288 243 G HA3 0.295 4.255 3.960 0.000 0.000 0.288 243 G C 0.726 175.709 174.900 0.137 0.000 1.334 243 G CA -0.231 44.956 45.100 0.145 0.000 0.978 243 G HN 0.481 nan 8.290 nan 0.000 0.493 244 S N -0.550 115.207 115.700 0.095 0.000 2.423 244 S HA -0.095 4.375 4.470 0.000 0.000 0.231 244 S C 1.332 175.987 174.600 0.092 0.000 1.014 244 S CA 1.206 59.455 58.200 0.082 0.000 0.965 244 S CB -0.072 63.160 63.200 0.052 0.000 0.785 244 S HN 0.438 nan 8.310 nan 0.000 0.495 245 N N 1.440 120.201 118.700 0.102 0.000 2.282 245 N HA 0.367 5.107 4.740 0.000 0.000 0.185 245 N C 0.761 176.385 175.510 0.190 0.000 1.099 245 N CA 0.803 53.914 53.050 0.102 0.000 0.878 245 N CB 1.131 39.681 38.487 0.105 0.000 0.993 245 N HN 0.622 nan 8.380 nan 0.000 0.481 246 G N -0.882 108.068 108.800 0.250 0.000 2.323 246 G HA2 0.339 4.299 3.960 0.000 0.000 0.291 246 G HA3 0.339 4.299 3.960 0.000 0.000 0.291 246 G C -1.629 173.476 174.900 0.342 0.000 1.278 246 G CA -0.466 44.852 45.100 0.365 0.000 0.860 246 G HN 0.029 nan 8.290 nan 0.000 0.504 247 S N -1.295 114.626 115.700 0.368 0.000 2.671 247 S HA 0.853 5.323 4.470 0.000 0.000 0.299 247 S C -1.740 173.039 174.600 0.297 0.000 1.116 247 S CA -0.502 57.889 58.200 0.320 0.000 0.912 247 S CB 2.121 65.555 63.200 0.389 0.000 1.130 247 S HN 1.183 nan 8.310 nan 0.000 0.501 248 F N 1.588 121.548 119.950 0.016 0.000 2.653 248 F HA 0.628 5.155 4.527 0.000 0.000 0.327 248 F C -1.828 173.955 175.800 -0.028 0.000 1.195 248 F CA -0.739 57.267 58.000 0.009 0.000 0.993 248 F CB 0.527 39.524 39.000 -0.004 0.000 1.259 248 F HN 0.444 nan 8.300 nan 0.000 0.478 249 I N 6.471 126.701 120.570 -0.566 0.000 2.436 249 I HA 0.413 4.583 4.170 0.000 0.000 0.289 249 I C -0.807 174.928 176.117 -0.636 0.000 1.010 249 I CA -0.890 60.114 61.300 -0.494 0.000 1.098 249 I CB 1.845 39.714 38.000 -0.219 0.000 1.266 249 I HN 0.360 nan 8.210 nan 0.000 0.434 250 K N 6.574 126.640 120.400 -0.556 0.000 2.502 250 K HA 0.436 4.756 4.320 0.000 0.000 0.254 250 K C -1.669 174.789 176.600 -0.237 0.000 0.947 250 K CA -0.628 55.464 56.287 -0.325 0.000 0.834 250 K CB 1.474 33.849 32.500 -0.208 0.000 1.112 250 K HN 0.354 nan 8.250 nan 0.000 0.427 251 Y N 0.397 120.692 120.300 -0.009 0.000 2.419 251 Y HA 0.511 5.061 4.550 0.000 0.000 0.328 251 Y C 0.940 176.759 175.900 -0.134 0.000 1.162 251 Y CA 0.386 58.474 58.100 -0.019 0.000 1.174 251 Y CB 1.986 40.491 38.460 0.074 0.000 1.228 251 Y HN 0.832 nan 8.280 nan 0.000 0.473 252 G N 2.008 110.690 108.800 -0.197 0.000 3.039 252 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 252 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 252 G C -0.941 173.801 174.900 -0.265 0.000 1.066 252 G CA -0.628 44.088 45.100 -0.641 0.000 0.774 252 G HN 0.788 nan 8.290 nan 0.000 0.591 253 E N 1.732 121.802 120.200 -0.216 0.000 2.248 253 E HA 0.559 4.909 4.350 0.000 0.000 0.272 253 E C -0.088 176.498 176.600 -0.024 0.000 1.008 253 E CA -0.893 55.468 56.400 -0.066 0.000 0.856 253 E CB 1.704 31.377 29.700 -0.046 0.000 1.120 253 E HN 0.467 nan 8.360 nan 0.000 0.397 254 D N 1.547 121.970 120.400 0.038 0.000 2.488 254 D HA -0.105 4.535 4.640 0.000 0.000 0.238 254 D C 0.113 176.419 176.300 0.009 0.000 1.138 254 D CA 0.259 54.276 54.000 0.028 0.000 0.873 254 D CB 1.003 41.832 40.800 0.049 0.000 1.183 254 D HN 0.414 nan 8.370 nan 0.000 0.458 255 Q N 2.598 122.375 119.800 -0.039 0.000 2.280 255 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 255 Q C 1.535 177.475 176.000 -0.100 0.000 0.890 255 Q CA 0.169 55.949 55.803 -0.039 0.000 0.947 255 Q CB 0.359 29.078 28.738 -0.031 0.000 1.081 255 Q HN 0.639 nan 8.270 nan 0.000 0.502 256 Q N 0.841 120.533 119.800 -0.181 0.000 2.045 256 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 256 Q C 1.866 177.970 176.000 0.172 0.000 0.991 256 Q CA 1.753 57.436 55.803 -0.199 0.000 0.851 256 Q CB -0.051 28.569 28.738 -0.197 0.000 0.911 256 Q HN 0.451 nan 8.270 nan 0.000 0.418 257 E N 0.551 120.933 120.200 0.303 0.000 2.023 257 E HA -0.237 4.113 4.350 0.000 0.000 0.196 257 E C 1.831 178.568 176.600 0.229 0.000 1.003 257 E CA 1.250 57.874 56.400 0.373 0.000 0.809 257 E CB 0.045 30.003 29.700 0.431 0.000 0.755 257 E HN 0.293 nan 8.360 nan 0.000 0.449 258 N N 1.022 119.825 118.700 0.172 0.000 2.104 258 N HA -0.161 4.580 4.740 0.000 0.000 0.190 258 N C 1.464 177.045 175.510 0.118 0.000 1.024 258 N CA 1.435 54.565 53.050 0.133 0.000 0.853 258 N CB -0.455 38.097 38.487 0.109 0.000 1.008 258 N HN 0.262 nan 8.380 nan 0.000 0.424 259 D N 0.667 121.132 120.400 0.108 0.000 2.123 259 D HA -0.099 4.541 4.640 0.000 0.000 0.196 259 D C 2.012 178.426 176.300 0.190 0.000 0.992 259 D CA 0.425 54.507 54.000 0.136 0.000 0.833 259 D CB -0.155 40.710 40.800 0.108 0.000 0.954 259 D HN 0.091 nan 8.370 nan 0.000 0.455 260 L N 1.043 122.403 121.223 0.229 0.000 2.046 260 L HA -0.114 4.227 4.340 0.000 0.000 0.208 260 L C 2.118 179.034 176.870 0.077 0.000 1.077 260 L CA 1.494 56.432 54.840 0.163 0.000 0.747 260 L CB -0.819 41.327 42.059 0.144 0.000 0.896 260 L HN 0.054 nan 8.230 nan 0.000 0.432 261 K N -0.724 119.727 120.400 0.085 0.000 2.283 261 K HA -0.023 4.297 4.320 0.000 0.000 0.202 261 K C 1.817 178.452 176.600 0.058 0.000 1.048 261 K CA 0.990 57.315 56.287 0.064 0.000 0.948 261 K CB 0.022 32.575 32.500 0.087 0.000 0.742 261 K HN 0.252 nan 8.250 nan 0.000 0.458 262 A N 0.180 123.043 122.820 0.070 0.000 2.178 262 A HA 0.203 4.523 4.320 0.000 0.000 0.211 262 A C 1.394 179.006 177.584 0.047 0.000 1.157 262 A CA 0.903 52.976 52.037 0.060 0.000 0.780 262 A CB 0.056 19.097 19.000 0.070 0.000 0.828 262 A HN 0.375 nan 8.150 nan 0.000 0.476 263 G N -1.502 107.326 108.800 0.046 0.000 2.184 263 G HA2 -0.157 3.803 3.960 0.000 0.000 0.206 263 G HA3 -0.157 3.803 3.960 0.000 0.000 0.206 263 G C 0.055 174.969 174.900 0.024 0.000 0.995 263 G CA 0.120 45.234 45.100 0.023 0.000 0.651 263 G HN 0.297 nan 8.290 nan 0.000 0.511 267 D N 0.355 120.488 120.400 -0.445 0.000 2.369 267 D HA 0.358 4.998 4.640 0.000 0.000 0.211 267 D C 0.689 176.930 176.300 -0.098 0.000 1.077 267 D CA 0.007 53.891 54.000 -0.194 0.000 0.842 267 D CB -0.191 40.522 40.800 -0.145 0.000 0.947 267 D HN 0.290 nan 8.370 nan 0.000 0.509 268 A N 2.149 124.912 122.820 -0.096 0.000 2.445 268 A HA 0.409 4.729 4.320 0.000 0.000 0.242 268 A C -1.982 175.653 177.584 0.084 0.000 1.075 268 A CA -1.008 51.036 52.037 0.011 0.000 0.777 268 A CB -0.249 18.782 19.000 0.051 0.000 1.013 268 A HN 0.093 nan 8.150 nan 0.000 0.493 269 P HA 0.145 nan 4.420 nan 0.000 0.262 269 P C 0.789 178.154 177.300 0.107 0.000 1.199 269 P CA 1.477 64.624 63.100 0.077 0.000 0.763 269 P CB 0.477 32.209 31.700 0.052 0.000 0.790 270 G N 2.848 111.717 108.800 0.116 0.000 2.159 270 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 270 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 270 G C -0.076 174.907 174.900 0.138 0.000 0.977 270 G CA -0.287 44.882 45.100 0.114 0.000 0.652 270 G HN 0.556 nan 8.290 nan 0.000 0.531 271 F N 1.549 121.521 119.950 0.036 0.000 2.578 271 F HA 0.393 4.920 4.527 0.000 0.000 0.381 271 F C 1.622 177.453 175.800 0.051 0.000 1.069 271 F CA 1.716 59.738 58.000 0.037 0.000 1.231 271 F CB 0.565 39.572 39.000 0.012 0.000 1.086 271 F HN 1.059 nan 8.300 nan 0.000 0.564 272 G N 3.534 112.048 108.800 -0.477 0.000 2.234 272 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 272 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 272 G C 0.175 175.037 174.900 -0.062 0.000 0.987 272 G CA 0.179 45.124 45.100 -0.257 0.000 0.625 272 G HN 0.643 nan 8.290 nan 0.000 0.532 273 E N 1.042 121.240 120.200 -0.003 0.000 2.313 273 E HA 0.419 4.770 4.350 0.000 0.000 0.276 273 E C -0.287 176.369 176.600 0.093 0.000 1.031 273 E CA -0.475 55.964 56.400 0.065 0.000 0.857 273 E CB 0.809 30.563 29.700 0.090 0.000 1.040 273 E HN 0.258 nan 8.360 nan 0.000 0.408 274 D N 0.867 121.367 120.400 0.167 0.000 2.329 274 D HA 0.095 4.735 4.640 0.000 0.000 0.246 274 D C -0.802 175.684 176.300 0.310 0.000 1.111 274 D CA -0.246 53.908 54.000 0.256 0.000 0.941 274 D CB 1.011 42.001 40.800 0.315 0.000 1.169 274 D HN 0.123 nan 8.370 nan 0.000 0.441 275 S N 2.815 118.677 115.700 0.271 0.000 2.505 275 S HA 0.283 4.753 4.470 0.000 0.000 0.276 275 S C -2.098 172.424 174.600 -0.131 0.000 1.274 275 S CA -0.954 57.299 58.200 0.089 0.000 1.053 275 S CB 1.163 64.400 63.200 0.062 0.000 0.919 275 S HN 0.416 nan 8.310 nan 0.000 0.490 279 Y N 1.729 122.140 120.300 0.185 0.000 2.620 279 Y HA 0.409 4.959 4.550 0.000 0.000 0.330 279 Y C 1.436 177.411 175.900 0.124 0.000 1.186 279 Y CA 0.097 58.287 58.100 0.149 0.000 1.467 279 Y CB 0.191 38.718 38.460 0.112 0.000 1.262 279 Y HN 0.211 nan 8.280 nan 0.000 0.550 280 G N 3.188 112.140 108.800 0.254 0.000 2.554 280 G HA2 0.224 4.184 3.960 0.000 0.000 0.238 280 G HA3 0.224 4.184 3.960 0.000 0.000 0.238 280 G C -0.475 174.477 174.900 0.087 0.000 1.259 280 G CA -0.597 44.492 45.100 -0.017 0.000 0.843 280 G HN 0.661 nan 8.290 nan 0.000 0.582 281 E N -0.165 119.999 120.200 -0.060 0.000 2.187 281 E HA 0.411 4.761 4.350 0.000 0.000 0.268 281 E C -0.872 175.822 176.600 0.157 0.000 0.896 281 E CA -0.710 55.744 56.400 0.090 0.000 0.766 281 E CB 2.565 32.310 29.700 0.076 0.000 1.142 281 E HN 0.186 nan 8.360 nan 0.000 0.408 282 V N 2.402 122.466 119.914 0.249 0.000 2.483 282 V HA 0.361 4.481 4.120 0.000 0.000 0.295 282 V C -0.215 176.046 176.094 0.278 0.000 1.035 282 V CA -0.414 62.066 62.300 0.301 0.000 0.896 282 V CB 1.872 33.804 31.823 0.182 0.000 0.986 282 V HN 0.708 nan 8.190 nan 0.000 0.447 283 T N 5.591 120.348 114.554 0.339 0.000 2.930 283 T HA 0.646 4.996 4.350 0.000 0.000 0.313 283 T C -1.002 174.025 174.700 0.546 0.000 1.019 283 T CA -0.380 61.935 62.100 0.358 0.000 1.004 283 T CB 0.432 69.456 68.868 0.260 0.000 0.987 283 T HN 0.720 nan 8.240 nan 0.000 0.456 284 Y N 0.684 121.165 120.300 0.301 0.000 2.705 284 Y HA 0.800 5.350 4.550 0.000 0.000 0.332 284 Y C -1.116 174.644 175.900 -0.232 0.000 1.221 284 Y CA -1.896 56.275 58.100 0.118 0.000 1.059 284 Y CB 1.281 39.772 38.460 0.051 0.000 1.298 284 Y HN 0.499 nan 8.280 nan 0.000 0.459 285 R N 1.116 121.312 120.500 -0.507 0.000 2.637 285 R HA 0.587 4.928 4.340 0.000 0.000 0.291 285 R C -1.022 175.141 176.300 -0.229 0.000 0.963 285 R CA -0.830 54.822 56.100 -0.745 0.000 0.901 285 R CB 1.188 30.843 30.300 -1.075 0.000 1.160 285 R HN 0.820 nan 8.270 nan 0.000 0.457 286 N N 1.140 119.708 118.700 -0.220 0.000 2.495 286 N HA 0.187 4.928 4.740 0.000 0.000 0.294 286 N C 1.052 176.531 175.510 -0.052 0.000 1.276 286 N CA -0.351 52.691 53.050 -0.015 0.000 0.973 286 N CB -0.210 38.273 38.487 -0.006 0.000 1.143 286 N HN 0.629 nan 8.380 nan 0.000 0.589 287 G N -0.955 107.840 108.800 -0.008 0.000 2.462 287 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 287 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 287 G C 0.915 175.791 174.900 -0.040 0.000 1.121 287 G CA 0.438 45.526 45.100 -0.021 0.000 0.758 287 G HN 0.681 nan 8.290 nan 0.000 0.559 288 N N 0.696 119.367 118.700 -0.049 0.000 2.494 288 N HA 0.019 4.759 4.740 0.000 0.000 0.182 288 N C 1.790 177.254 175.510 -0.077 0.000 1.076 288 N CA 1.002 54.022 53.050 -0.050 0.000 0.908 288 N CB 0.294 38.758 38.487 -0.040 0.000 0.967 288 N HN 0.452 nan 8.380 nan 0.000 0.449 289 G N 1.158 109.879 108.800 -0.132 0.000 2.176 289 G HA2 -0.193 3.767 3.960 0.000 0.000 0.232 289 G HA3 -0.193 3.767 3.960 0.000 0.000 0.232 289 G C -0.441 174.294 174.900 -0.274 0.000 0.986 289 G CA -0.203 44.781 45.100 -0.193 0.000 0.643 289 G HN 0.269 nan 8.290 nan 0.000 0.522 290 D N -0.348 119.917 120.400 -0.224 0.000 2.372 290 D HA 0.339 4.979 4.640 0.000 0.000 0.243 290 D C 0.010 176.103 176.300 -0.344 0.000 1.121 290 D CA 0.198 54.089 54.000 -0.182 0.000 0.898 290 D CB 0.589 41.327 40.800 -0.103 0.000 1.202 290 D HN 0.290 nan 8.370 nan 0.000 0.428 291 W N 1.294 122.525 121.300 -0.115 0.000 2.332 291 W HA 0.312 4.972 4.660 -0.000 0.000 0.306 291 W C -0.263 176.121 176.519 -0.226 0.000 1.149 291 W CA -0.621 56.627 57.345 -0.161 0.000 1.271 291 W CB 0.503 29.908 29.460 -0.091 0.000 1.243 291 W HN 0.077 nan 8.180 nan 0.000 0.459 292 I N 4.566 124.989 120.570 -0.245 0.000 2.359 292 I HA 0.277 4.447 4.170 0.000 0.000 0.294 292 I C -0.251 175.771 176.117 -0.159 0.000 0.987 292 I CA -1.424 59.684 61.300 -0.321 0.000 1.225 292 I CB 1.163 38.733 38.000 -0.716 0.000 1.366 292 I HN 0.225 nan 8.210 nan 0.000 0.466 293 K N 7.244 127.627 120.400 -0.028 0.000 2.640 293 K HA 0.558 4.878 4.320 0.000 0.000 0.245 293 K C -0.993 175.636 176.600 0.047 0.000 0.962 293 K CA -0.915 55.400 56.287 0.047 0.000 0.896 293 K CB 1.938 34.472 32.500 0.057 0.000 1.147 293 K HN 0.588 nan 8.250 nan 0.000 0.445 294 K N 1.115 121.557 120.400 0.070 0.000 2.466 294 K HA 0.387 4.707 4.320 0.000 0.000 0.260 294 K C -0.872 175.793 176.600 0.109 0.000 1.011 294 K CA -1.125 55.205 56.287 0.071 0.000 0.871 294 K CB 1.640 34.167 32.500 0.046 0.000 1.404 294 K HN 0.264 nan 8.250 nan 0.000 0.450 295 Q N 0.532 120.409 119.800 0.129 0.000 2.214 295 Q HA 0.405 4.745 4.340 0.000 0.000 0.251 295 Q C -0.611 175.486 176.000 0.163 0.000 0.936 295 Q CA -0.997 54.920 55.803 0.190 0.000 0.894 295 Q CB 1.384 30.281 28.738 0.265 0.000 1.252 295 Q HN 0.378 nan 8.270 nan 0.000 0.448 296 I N 2.369 123.049 120.570 0.184 0.000 2.354 296 I HA 0.172 4.342 4.170 0.000 0.000 0.286 296 I C 0.041 176.087 176.117 -0.118 0.000 1.007 296 I CA -0.535 60.814 61.300 0.082 0.000 1.167 296 I CB 1.135 39.231 38.000 0.160 0.000 1.320 296 I HN 0.556 nan 8.210 nan 0.000 0.458 297 K N 5.379 125.612 120.400 -0.278 0.000 2.430 297 K HA 0.067 4.387 4.320 0.000 0.000 0.280 297 K C -0.076 176.232 176.600 -0.487 0.000 1.063 297 K CA 0.054 55.898 56.287 -0.738 0.000 1.071 297 K CB 0.393 32.660 32.500 -0.387 0.000 0.899 297 K HN 0.576 nan 8.250 nan 0.000 0.473 298 T N 7.232 121.443 114.554 -0.571 0.000 2.908 298 T HA 0.059 4.409 4.350 0.000 0.000 0.301 298 T C -2.231 172.399 174.700 -0.116 0.000 1.019 298 T CA -0.851 61.141 62.100 -0.181 0.000 1.152 298 T CB 0.518 69.373 68.868 -0.022 0.000 0.966 298 T HN 0.497 nan 8.240 nan 0.000 0.540 299 P HA 0.164 nan 4.420 nan 0.000 0.272 299 P C -0.415 176.894 177.300 0.015 0.000 1.223 299 P CA -0.559 62.526 63.100 -0.025 0.000 0.784 299 P CB 0.402 32.090 31.700 -0.019 0.000 0.923 300 V N 2.469 122.403 119.914 0.033 0.000 2.617 300 V HA 0.145 4.265 4.120 0.000 0.000 0.304 300 V C 1.327 177.461 176.094 0.067 0.000 1.040 300 V CA 0.380 62.712 62.300 0.054 0.000 1.149 300 V CB -0.306 31.561 31.823 0.073 0.000 0.914 300 V HN 0.744 nan 8.190 nan 0.000 0.487 301 G N 3.080 111.901 108.800 0.035 0.000 2.364 301 G HA2 0.457 4.417 3.960 0.000 0.000 0.267 301 G HA3 0.457 4.417 3.960 0.000 0.000 0.267 301 G C -0.501 174.416 174.900 0.029 0.000 1.233 301 G CA -0.018 45.085 45.100 0.005 0.000 0.885 301 G HN 0.811 nan 8.290 nan 0.000 0.490 302 D N 1.619 122.054 120.400 0.058 0.000 2.318 302 D HA 0.121 4.761 4.640 0.000 0.000 0.233 302 D C 0.300 176.629 176.300 0.047 0.000 1.348 302 D CA -0.703 53.378 54.000 0.135 0.000 0.983 302 D CB 0.291 41.194 40.800 0.171 0.000 1.416 302 D HN 0.228 nan 8.370 nan 0.000 0.558 303 Y N 1.880 122.162 120.300 -0.030 0.000 2.384 303 Y HA 0.027 4.578 4.550 0.000 0.000 0.289 303 Y C 2.414 178.148 175.900 -0.276 0.000 1.152 303 Y CA 1.455 59.407 58.100 -0.248 0.000 1.258 303 Y CB -0.546 37.620 38.460 -0.490 0.000 0.979 303 Y HN 0.547 nan 8.280 nan 0.000 0.549 304 G N -0.220 108.517 108.800 -0.105 0.000 2.462 304 G HA2 -0.255 3.706 3.960 0.000 0.000 0.220 304 G HA3 -0.255 3.706 3.960 0.000 0.000 0.220 304 G C 1.829 176.779 174.900 0.083 0.000 1.121 304 G CA 0.478 45.694 45.100 0.194 0.000 0.758 304 G HN 0.326 nan 8.290 nan 0.000 0.559 305 R N -1.133 119.229 120.500 -0.229 0.000 2.200 305 R HA -0.118 4.222 4.340 0.000 0.000 0.234 305 R C 2.086 178.002 176.300 -0.639 0.000 1.127 305 R CA 1.038 56.797 56.100 -0.569 0.000 0.989 305 R CB -0.388 29.279 30.300 -1.055 0.000 0.869 305 R HN 0.584 nan 8.270 nan 0.000 0.459 306 Y N -0.061 119.927 120.300 -0.519 0.000 2.145 306 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 306 Y C 1.635 177.505 175.900 -0.050 0.000 1.145 306 Y CA 1.575 59.616 58.100 -0.098 0.000 1.148 306 Y CB -0.229 38.264 38.460 0.055 0.000 0.981 306 Y HN -0.028 nan 8.280 nan 0.000 0.507 307 Y N 0.644 121.102 120.300 0.263 0.000 2.242 307 Y HA -0.228 4.322 4.550 0.000 0.000 0.291 307 Y C 2.299 178.261 175.900 0.104 0.000 1.137 307 Y CA 1.647 59.878 58.100 0.218 0.000 1.181 307 Y CB -0.451 38.161 38.460 0.253 0.000 0.989 307 Y HN 0.203 nan 8.280 nan 0.000 0.527 308 D N -0.335 120.167 120.400 0.171 0.000 2.144 308 D HA -0.184 4.456 4.640 0.000 0.000 0.199 308 D C 2.232 178.601 176.300 0.116 0.000 0.984 308 D CA 1.372 55.442 54.000 0.116 0.000 0.834 308 D CB -0.383 40.430 40.800 0.023 0.000 0.955 308 D HN 0.374 nan 8.370 nan 0.000 0.465 309 A N 0.743 123.562 122.820 -0.002 0.000 1.898 309 A HA -0.105 4.215 4.320 0.000 0.000 0.216 309 A C 2.565 180.120 177.584 -0.048 0.000 1.181 309 A CA 0.998 53.012 52.037 -0.037 0.000 0.620 309 A CB -0.671 18.269 19.000 -0.100 0.000 0.819 309 A HN 0.134 nan 8.150 nan 0.000 0.442 310 V N -1.265 118.599 119.914 -0.084 0.000 2.343 310 V HA -0.288 3.832 4.120 0.000 0.000 0.247 310 V C 2.336 178.464 176.094 0.058 0.000 1.051 310 V CA 2.112 64.387 62.300 -0.040 0.000 1.036 310 V CB -1.101 30.718 31.823 -0.007 0.000 0.654 310 V HN 0.700 nan 8.190 nan 0.000 0.451 311 Y N 1.491 121.808 120.300 0.029 0.000 2.081 311 Y HA -0.259 4.291 4.550 0.000 0.000 0.280 311 Y C 2.645 178.555 175.900 0.016 0.000 1.163 311 Y CA 2.124 60.249 58.100 0.041 0.000 1.135 311 Y CB -0.201 38.295 38.460 0.060 0.000 0.970 311 Y HN 0.242 nan 8.280 nan 0.000 0.498 312 E N -0.644 119.573 120.200 0.029 0.000 2.110 312 E HA -0.163 4.187 4.350 0.000 0.000 0.193 312 E C 2.197 178.735 176.600 -0.102 0.000 0.988 312 E CA 1.731 58.100 56.400 -0.052 0.000 0.804 312 E CB -0.627 29.097 29.700 0.040 0.000 0.745 312 E HN 0.517 nan 8.360 nan 0.000 0.458 313 T N 1.420 115.929 114.554 -0.074 0.000 2.812 313 T HA -0.009 4.341 4.350 0.000 0.000 0.264 313 T C 2.075 176.722 174.700 -0.088 0.000 1.042 313 T CA 0.643 62.703 62.100 -0.067 0.000 1.140 313 T CB -0.055 68.785 68.868 -0.048 0.000 0.870 313 T HN 0.084 nan 8.240 nan 0.000 0.445 314 L N -0.237 120.917 121.223 -0.116 0.000 2.209 314 L HA 0.126 4.466 4.340 0.000 0.000 0.207 314 L C 2.482 179.245 176.870 -0.179 0.000 1.094 314 L CA 0.906 55.675 54.840 -0.119 0.000 0.790 314 L CB -0.151 41.855 42.059 -0.088 0.000 0.932 314 L HN 0.069 nan 8.230 nan 0.000 0.447 315 K N 0.291 120.500 120.400 -0.318 0.000 2.244 315 K HA 0.076 4.396 4.320 0.000 0.000 0.200 315 K C 0.694 177.163 176.600 -0.219 0.000 1.052 315 K CA 0.795 56.873 56.287 -0.349 0.000 0.980 315 K CB 0.330 32.388 32.500 -0.738 0.000 0.838 315 K HN 0.174 nan 8.250 nan 0.000 0.481 316 N N -1.150 117.438 118.700 -0.188 0.000 2.365 316 N HA 0.197 4.937 4.740 0.000 0.000 0.257 316 N C -0.160 175.310 175.510 -0.067 0.000 1.287 316 N CA 0.357 53.347 53.050 -0.101 0.000 0.882 316 N CB 1.651 40.095 38.487 -0.071 0.000 1.250 316 N HN 0.179 nan 8.380 nan 0.000 0.507 317 G N 0.440 109.198 108.800 -0.070 0.000 2.180 317 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 317 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 317 G C 0.396 175.274 174.900 -0.036 0.000 0.989 317 G CA 0.367 45.439 45.100 -0.047 0.000 0.692 317 G HN 0.609 nan 8.290 nan 0.000 0.526 318 A N 0.346 123.143 122.820 -0.039 0.000 2.498 318 A HA 0.596 4.916 4.320 0.000 0.000 0.239 318 A C -1.206 176.364 177.584 -0.025 0.000 1.068 318 A CA -0.499 51.523 52.037 -0.025 0.000 0.766 318 A CB 0.222 19.211 19.000 -0.017 0.000 1.003 318 A HN 0.224 nan 8.150 nan 0.000 0.497 319 P HA 0.084 nan 4.420 nan 0.000 0.265 319 P C -0.385 176.902 177.300 -0.021 0.000 1.193 319 P CA 0.062 63.151 63.100 -0.018 0.000 0.765 319 P CB 0.415 32.104 31.700 -0.018 0.000 0.823 320 Q N 2.735 122.525 119.800 -0.017 0.000 2.361 320 Q HA 0.040 4.380 4.340 0.000 0.000 0.276 320 Q C 0.583 176.564 176.000 -0.032 0.000 1.022 320 Q CA -0.506 55.282 55.803 -0.026 0.000 0.898 320 Q CB 0.402 29.141 28.738 0.002 0.000 1.246 320 Q HN 0.244 nan 8.270 nan 0.000 0.410 321 L N 3.547 124.731 121.223 -0.065 0.000 1.970 321 L HA -0.095 4.245 4.340 0.000 0.000 0.212 321 L C 0.391 177.245 176.870 -0.027 0.000 1.071 321 L CA 1.654 56.461 54.840 -0.055 0.000 0.751 321 L CB 0.079 42.067 42.059 -0.119 0.000 0.889 321 L HN 0.628 nan 8.230 nan 0.000 0.432 322 V N 0.916 120.828 119.914 -0.003 0.000 2.348 322 V HA 0.306 4.426 4.120 0.000 0.000 0.270 322 V C 0.338 176.455 176.094 0.038 0.000 1.037 322 V CA -0.130 62.186 62.300 0.026 0.000 0.872 322 V CB 0.283 32.151 31.823 0.075 0.000 1.002 322 V HN 0.521 nan 8.190 nan 0.000 0.464 323 T N 1.305 115.849 114.554 -0.017 0.000 2.918 323 T HA 0.297 4.647 4.350 0.000 0.000 0.283 323 T C 1.099 175.674 174.700 -0.209 0.000 1.001 323 T CA -0.563 61.498 62.100 -0.065 0.000 1.041 323 T CB 1.513 70.334 68.868 -0.078 0.000 1.028 323 T HN 0.619 nan 8.240 nan 0.000 0.511 324 K N 0.594 120.726 120.400 -0.445 0.000 2.044 324 K HA -0.239 4.081 4.320 0.000 0.000 0.210 324 K C 1.764 178.007 176.600 -0.595 0.000 1.049 324 K CA 2.080 57.707 56.287 -1.099 0.000 0.927 324 K CB -0.242 31.718 32.500 -0.901 0.000 0.713 324 K HN 0.686 nan 8.250 nan 0.000 0.443 325 E N 0.882 120.897 120.200 -0.309 0.000 2.058 325 E HA -0.193 4.157 4.350 0.000 0.000 0.194 325 E C 2.171 178.698 176.600 -0.121 0.000 0.997 325 E CA 1.596 57.895 56.400 -0.169 0.000 0.801 325 E CB -0.162 29.480 29.700 -0.098 0.000 0.746 325 E HN 0.430 nan 8.360 nan 0.000 0.450 326 Q N -0.010 119.724 119.800 -0.110 0.000 2.050 326 Q HA -0.117 4.224 4.340 0.000 0.000 0.202 326 Q C 2.269 178.228 176.000 -0.069 0.000 0.980 326 Q CA 1.523 57.287 55.803 -0.064 0.000 0.840 326 Q CB -0.316 28.390 28.738 -0.052 0.000 0.898 326 Q HN 0.309 nan 8.270 nan 0.000 0.424 327 A N 1.120 123.881 122.820 -0.098 0.000 1.883 327 A HA -0.178 4.142 4.320 0.000 0.000 0.217 327 A C 2.131 179.701 177.584 -0.022 0.000 1.186 327 A CA 1.296 53.295 52.037 -0.062 0.000 0.624 327 A CB -0.794 18.224 19.000 0.030 0.000 0.822 327 A HN 0.278 nan 8.150 nan 0.000 0.444 328 L N -0.976 120.218 121.223 -0.050 0.000 2.027 328 L HA -0.157 4.183 4.340 0.000 0.000 0.206 328 L C 2.826 179.704 176.870 0.013 0.000 1.074 328 L CA 1.778 56.625 54.840 0.011 0.000 0.745 328 L CB -1.157 40.887 42.059 -0.025 0.000 0.898 328 L HN 0.347 nan 8.230 nan 0.000 0.433 329 T N -0.460 114.091 114.554 -0.006 0.000 2.665 329 T HA -0.230 4.120 4.350 0.000 0.000 0.268 329 T C 1.807 176.518 174.700 0.018 0.000 1.035 329 T CA 1.622 63.735 62.100 0.021 0.000 1.151 329 T CB -0.361 68.519 68.868 0.020 0.000 0.862 329 T HN 0.315 nan 8.240 nan 0.000 0.438 330 N N 0.739 119.432 118.700 -0.012 0.000 2.069 330 N HA -0.102 4.638 4.740 0.000 0.000 0.191 330 N C 1.821 177.289 175.510 -0.071 0.000 1.031 330 N CA 1.186 54.207 53.050 -0.049 0.000 0.852 330 N CB -0.145 38.296 38.487 -0.077 0.000 1.018 330 N HN 0.239 nan 8.380 nan 0.000 0.423 331 I N 1.624 122.173 120.570 -0.034 0.000 2.315 331 I HA -0.169 4.001 4.170 0.000 0.000 0.248 331 I C 2.395 178.503 176.117 -0.015 0.000 1.117 331 I CA 0.914 62.197 61.300 -0.029 0.000 1.404 331 I CB -1.295 36.739 38.000 0.057 0.000 1.071 331 I HN 0.296 nan 8.210 nan 0.000 0.419 332 E N 1.254 121.468 120.200 0.023 0.000 2.031 332 E HA -0.216 4.134 4.350 0.000 0.000 0.193 332 E C 2.327 178.935 176.600 0.013 0.000 0.994 332 E CA 1.313 57.737 56.400 0.040 0.000 0.800 332 E CB 0.173 29.936 29.700 0.105 0.000 0.752 332 E HN 0.248 nan 8.360 nan 0.000 0.447 333 I N 1.160 121.767 120.570 0.061 0.000 2.127 333 I HA -0.282 3.888 4.170 0.000 0.000 0.241 333 I C 2.610 178.817 176.117 0.151 0.000 1.075 333 I CA 0.840 62.226 61.300 0.142 0.000 1.334 333 I CB -1.277 36.805 38.000 0.137 0.000 1.040 333 I HN 0.298 nan 8.210 nan 0.000 0.405 334 L N 0.968 122.175 121.223 -0.027 0.000 1.997 334 L HA -0.252 4.088 4.340 0.000 0.000 0.216 334 L C 2.550 179.443 176.870 0.040 0.000 1.074 334 L CA 1.953 56.678 54.840 -0.191 0.000 0.763 334 L CB -1.149 40.586 42.059 -0.541 0.000 0.890 334 L HN 0.296 nan 8.230 nan 0.000 0.434 335 E N -1.392 118.817 120.200 0.015 0.000 2.072 335 E HA -0.152 4.198 4.350 0.000 0.000 0.191 335 E C 2.112 178.696 176.600 -0.026 0.000 0.985 335 E CA 1.036 57.493 56.400 0.094 0.000 0.801 335 E CB -0.157 29.568 29.700 0.041 0.000 0.750 335 E HN 0.555 nan 8.360 nan 0.000 0.452 336 A N 0.601 123.275 122.820 -0.243 0.000 2.076 336 A HA -0.114 4.206 4.320 0.000 0.000 0.220 336 A C 2.258 179.456 177.584 -0.643 0.000 1.160 336 A CA 1.432 53.137 52.037 -0.553 0.000 0.653 336 A CB -0.950 17.280 19.000 -1.282 0.000 0.801 336 A HN 0.397 nan 8.150 nan 0.000 0.455 337 G N -1.859 106.486 108.800 -0.758 0.000 2.501 337 G HA2 -0.080 3.880 3.960 0.000 0.000 0.220 337 G HA3 -0.080 3.880 3.960 0.000 0.000 0.220 337 G C 0.774 175.031 174.900 -1.071 0.000 1.114 337 G CA 0.865 45.076 45.100 -1.482 0.000 0.757 337 G HN 0.507 nan 8.290 nan 0.000 0.559 338 F N -0.909 118.849 119.950 -0.320 0.000 2.764 338 F HA 0.387 4.914 4.527 0.000 0.000 0.310 338 F C 1.540 177.260 175.800 -0.134 0.000 1.124 338 F CA -0.668 57.231 58.000 -0.169 0.000 1.252 338 F CB 0.729 39.689 39.000 -0.066 0.000 1.010 338 F HN 0.011 nan 8.300 nan 0.000 0.518 339 L N 0.038 121.211 121.223 -0.083 0.000 2.095 339 L HA 0.175 4.515 4.340 0.000 0.000 0.204 339 L C 0.636 177.503 176.870 -0.006 0.000 1.080 339 L CA 1.754 56.575 54.840 -0.033 0.000 0.759 339 L CB -0.248 41.774 42.059 -0.063 0.000 0.914 339 L HN -0.040 nan 8.230 nan 0.000 0.439 340 N N -0.970 117.707 118.700 -0.038 0.000 2.312 340 N HA 0.391 5.131 4.740 0.000 0.000 0.296 340 N C -2.602 172.881 175.510 -0.046 0.000 1.193 340 N CA -1.482 51.564 53.050 -0.007 0.000 0.773 340 N CB 1.277 39.786 38.487 0.038 0.000 1.435 340 N HN -0.164 nan 8.380 nan 0.000 0.484 341 P HA 0.020 nan 4.420 nan 0.000 0.263 341 P C -0.261 177.013 177.300 -0.045 0.000 1.195 341 P CA 0.204 63.287 63.100 -0.029 0.000 0.762 341 P CB 0.443 32.141 31.700 -0.003 0.000 0.799 342 S N 3.865 119.515 115.700 -0.082 0.000 2.564 342 S HA 0.335 4.805 4.470 0.000 0.000 0.278 342 S C -2.087 172.499 174.600 -0.024 0.000 1.333 342 S CA -1.126 57.031 58.200 -0.072 0.000 1.048 342 S CB -0.540 62.584 63.200 -0.126 0.000 0.900 342 S HN 0.205 nan 8.310 nan 0.000 0.505 343 P HA 0.318 nan 4.420 nan 0.000 0.276 343 P C -0.974 176.346 177.300 0.034 0.000 1.230 343 P CA -0.411 62.700 63.100 0.018 0.000 0.776 343 P CB 1.072 32.786 31.700 0.023 0.000 0.888 344 S N 1.002 116.749 115.700 0.077 0.000 2.740 344 S HA 0.793 5.263 4.470 0.000 0.000 0.300 344 S C -0.869 173.818 174.600 0.146 0.000 1.147 344 S CA -0.752 57.515 58.200 0.111 0.000 0.871 344 S CB 1.168 64.435 63.200 0.111 0.000 1.173 344 S HN 0.138 nan 8.310 nan 0.000 0.510 345 V N 1.606 121.606 119.914 0.144 0.000 2.709 345 V HA 0.628 4.748 4.120 0.000 0.000 0.308 345 V C -1.802 174.399 176.094 0.179 0.000 1.062 345 V CA -0.572 61.770 62.300 0.070 0.000 0.901 345 V CB 1.589 33.399 31.823 -0.021 0.000 1.003 345 V HN 0.926 nan 8.190 nan 0.000 0.425 346 Y N 3.682 123.964 120.300 -0.031 0.000 2.421 346 Y HA 0.685 5.235 4.550 0.000 0.000 0.339 346 Y C -0.588 175.259 175.900 -0.088 0.000 0.996 346 Y CA -0.791 57.355 58.100 0.076 0.000 1.046 346 Y CB 1.546 40.162 38.460 0.260 0.000 1.226 346 Y HN 0.790 nan 8.280 nan 0.000 0.445 347 H N 5.381 124.043 119.070 -0.680 0.000 2.517 347 H HA 0.352 4.908 4.556 0.000 0.000 0.317 347 H C -0.452 174.329 175.328 -0.911 0.000 1.080 347 H CA -0.720 54.985 56.048 -0.573 0.000 1.301 347 H CB 0.857 30.419 29.762 -0.333 0.000 1.425 347 H HN 0.535 nan 8.280 nan 0.000 0.471 348 L N 2.592 123.582 121.223 -0.389 0.000 2.456 348 L HA 0.041 4.381 4.340 0.000 0.000 0.272 348 L C 1.005 177.811 176.870 -0.107 0.000 1.189 348 L CA 0.219 54.950 54.840 -0.182 0.000 0.846 348 L CB 0.335 42.377 42.059 -0.027 0.000 1.111 348 L HN 0.709 nan 8.230 nan 0.000 0.475 349 K N 3.585 123.984 120.400 -0.001 0.000 2.542 349 K HA -0.049 4.271 4.320 0.000 0.000 0.276 349 K C 0.041 176.643 176.600 0.004 0.000 0.963 349 K CA 0.236 56.535 56.287 0.021 0.000 0.975 349 K CB 0.475 33.022 32.500 0.078 0.000 0.901 349 K HN 0.666 nan 8.250 nan 0.000 0.506 350 E N 0.000 120.200 120.200 -0.000 0.000 2.725 350 E HA 0.000 4.350 4.350 0.000 0.000 0.291 350 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 350 E CB 0.000 29.704 29.700 0.006 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440