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 2d5h_1_F DATA FIRST_RESID 6 DATA SEQUENCE FNEcQLNNLN ALEPDHRVES EGGLIETWNS QHPELQcAGV TVSKRTLNRN DATA SEQUENCE GLHLPSYSPY PQMIIVVQGK GAIGFAFPGc PETFEXXXXX XXXXXXXXXX DATA SEQUENCE QLQDSHQKIR HFNEGDVLVI PPGVPYWTYN TGDEPVVAIS LLDTSNFNNQ DATA SEQUENCE LDQNPRVFYL AGNPDIEHPE TMQQXXXXXX XXXXXXXXXX XXXXEGGSVL DATA SEQUENCE SGFSKHFLAQ SFNTNEDTAE KLRSPDDERK QIVTVEGGLS VISXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXN IcTMKLHENI ARPSRADFYN PKAGRISTLN DATA SEQUENCE SLTLPALRQF GLSAQYVVLY RNGIYSPHWN LNANSVIYVT RGKGRVRVVN DATA SEQUENCE XQGNAVFDGE LRRGQLLVVP QNFVVAEQGG EQGLEYVVFK THHNAVSSYI DATA SEQUENCE KDVFRAIPSE VLSNSYNLGQ SQVRQLKYQG NSGPLVNP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.810 175.800 0.017 0.000 0.967 6 F CA 0.000 58.010 58.000 0.016 0.000 1.383 6 F CB 0.000 39.009 39.000 0.016 0.000 1.145 7 N N 1.197 119.843 118.700 -0.089 0.000 2.598 7 N HA 0.208 4.948 4.740 0.000 0.000 0.309 7 N C -0.064 175.442 175.510 -0.007 0.000 1.645 7 N CA 0.030 52.971 53.050 -0.182 0.000 0.936 7 N CB 0.686 39.023 38.487 -0.251 0.000 1.323 7 N HN 0.386 nan 8.380 nan 0.000 0.497 8 E N -0.123 120.090 120.200 0.021 0.000 2.273 8 E HA -0.172 4.178 4.350 0.000 0.000 0.198 8 E C 0.651 177.260 176.600 0.016 0.000 1.002 8 E CA 0.930 57.351 56.400 0.035 0.000 0.828 8 E CB -0.003 29.716 29.700 0.032 0.000 0.747 8 E HN 0.502 nan 8.360 nan 0.000 0.491 9 c N 0.304 118.901 118.600 -0.006 0.000 2.855 9 c HA 0.116 4.686 4.570 0.000 0.000 0.279 9 c C 1.184 175.300 174.090 0.043 0.000 1.270 9 c CA -0.658 55.665 56.329 -0.009 0.000 1.702 9 c CB -0.620 41.856 42.510 -0.056 0.000 1.949 9 c HN 0.265 nan 8.230 nan 0.000 0.618 10 Q N 1.734 121.559 119.800 0.042 0.000 3.047 10 Q HA 0.274 4.614 4.340 0.000 0.000 0.273 10 Q C -0.484 175.566 176.000 0.083 0.000 1.243 10 Q CA 0.520 56.360 55.803 0.061 0.000 0.929 10 Q CB -0.790 27.970 28.738 0.037 0.000 1.721 10 Q HN 0.606 nan 8.270 nan 0.000 0.471 11 L N 1.072 122.365 121.223 0.118 0.000 2.295 11 L HA 0.443 4.783 4.340 0.000 0.000 0.285 11 L C 0.732 177.690 176.870 0.148 0.000 1.035 11 L CA -0.511 54.403 54.840 0.122 0.000 0.806 11 L CB 1.338 43.466 42.059 0.115 0.000 1.214 11 L HN 0.273 nan 8.230 nan 0.000 0.426 12 N N 2.396 121.158 118.700 0.103 0.000 2.204 12 N HA 0.083 4.823 4.740 0.000 0.000 0.219 12 N C -0.543 175.020 175.510 0.088 0.000 1.151 12 N CA 0.167 53.264 53.050 0.079 0.000 0.867 12 N CB 0.665 39.179 38.487 0.044 0.000 1.043 12 N HN 0.661 nan 8.380 nan 0.000 0.516 13 N N 0.678 119.447 118.700 0.115 0.000 2.572 13 N HA 0.162 4.902 4.740 0.000 0.000 0.287 13 N C -1.832 173.767 175.510 0.150 0.000 1.136 13 N CA -0.375 52.751 53.050 0.125 0.000 0.900 13 N CB 0.993 39.538 38.487 0.096 0.000 1.484 13 N HN -0.210 nan 8.380 nan 0.000 0.526 14 L N 2.615 123.957 121.223 0.199 0.000 2.295 14 L HA 0.497 4.837 4.340 0.000 0.000 0.285 14 L C -0.297 176.713 176.870 0.233 0.000 1.035 14 L CA -0.482 54.452 54.840 0.157 0.000 0.806 14 L CB 1.263 43.377 42.059 0.092 0.000 1.214 14 L HN 0.545 nan 8.230 nan 0.000 0.426 15 N N 1.059 119.836 118.700 0.130 0.000 2.370 15 N HA 0.727 5.467 4.740 0.000 0.000 0.303 15 N C -0.650 174.898 175.510 0.063 0.000 1.103 15 N CA -0.626 52.523 53.050 0.165 0.000 0.848 15 N CB 1.706 40.268 38.487 0.124 0.000 1.235 15 N HN 0.690 nan 8.380 nan 0.000 0.496 16 A N 1.856 124.768 122.820 0.153 0.000 2.347 16 A HA 0.461 4.782 4.320 0.000 0.000 0.287 16 A C -0.346 177.292 177.584 0.091 0.000 1.199 16 A CA -0.302 51.780 52.037 0.076 0.000 0.851 16 A CB -0.475 18.632 19.000 0.178 0.000 1.118 16 A HN 0.611 nan 8.150 nan 0.000 0.525 17 L N 2.078 123.351 121.223 0.084 0.000 2.334 17 L HA 0.644 4.984 4.340 0.000 0.000 0.270 17 L C 0.282 177.398 176.870 0.411 0.000 1.018 17 L CA -0.556 54.373 54.840 0.149 0.000 0.811 17 L CB 1.578 43.638 42.059 0.002 0.000 1.271 17 L HN 0.731 nan 8.230 nan 0.000 0.443 18 E N 0.467 120.827 120.200 0.265 0.000 2.393 18 E HA 0.342 4.692 4.350 0.000 0.000 0.273 18 E C -2.577 173.698 176.600 -0.541 0.000 0.918 18 E CA -2.122 54.334 56.400 0.093 0.000 0.773 18 E CB 1.912 31.644 29.700 0.053 0.000 1.275 18 E HN 0.279 nan 8.360 nan 0.000 0.451 19 P HA -0.059 nan 4.420 nan 0.000 0.250 19 P C -0.893 176.137 177.300 -0.450 0.000 1.161 19 P CA 0.442 62.898 63.100 -1.074 0.000 0.863 19 P CB -0.128 31.039 31.700 -0.889 0.000 0.827 20 D N 2.255 122.483 120.400 -0.287 0.000 3.168 20 D HA 0.172 4.812 4.640 0.000 0.000 0.255 20 D C -0.229 176.082 176.300 0.018 0.000 1.314 20 D CA -0.361 53.593 54.000 -0.077 0.000 0.900 20 D CB -0.589 40.229 40.800 0.030 0.000 1.072 20 D HN 0.369 nan 8.370 nan 0.000 0.487 21 H N -0.838 118.129 119.070 -0.173 0.000 3.005 21 H HA 0.206 4.762 4.556 0.000 0.000 0.306 21 H C -1.476 173.756 175.328 -0.159 0.000 1.320 21 H CA -0.534 55.431 56.048 -0.138 0.000 1.737 21 H CB 0.521 30.213 29.762 -0.117 0.000 2.346 21 H HN 0.048 nan 8.280 nan 0.000 0.448 22 R N 2.848 122.944 120.500 -0.672 0.000 2.892 22 R HA 0.820 5.161 4.340 0.000 0.000 0.265 22 R C -1.050 174.887 176.300 -0.604 0.000 1.025 22 R CA -1.396 54.392 56.100 -0.520 0.000 0.982 22 R CB 2.556 32.687 30.300 -0.283 0.000 1.185 22 R HN 0.192 nan 8.270 nan 0.000 0.484 23 V N 1.921 121.628 119.914 -0.345 0.000 2.462 23 V HA 0.190 4.310 4.120 0.000 0.000 0.288 23 V C -0.788 175.214 176.094 -0.154 0.000 1.020 23 V CA -0.792 61.367 62.300 -0.234 0.000 0.857 23 V CB 1.504 33.222 31.823 -0.175 0.000 1.013 23 V HN 0.714 nan 8.190 nan 0.000 0.431 24 E N 2.960 123.085 120.200 -0.125 0.000 2.227 24 E HA 0.668 5.018 4.350 0.000 0.000 0.282 24 E C -0.166 176.389 176.600 -0.075 0.000 1.015 24 E CA -0.299 56.047 56.400 -0.091 0.000 0.823 24 E CB 1.637 31.291 29.700 -0.077 0.000 1.081 24 E HN 0.747 nan 8.360 nan 0.000 0.396 25 S N 0.979 116.641 115.700 -0.064 0.000 2.564 25 S HA 0.158 4.628 4.470 0.000 0.000 0.274 25 S C 0.857 175.437 174.600 -0.034 0.000 1.124 25 S CA -0.971 57.198 58.200 -0.052 0.000 0.869 25 S CB 1.873 65.037 63.200 -0.060 0.000 1.105 25 S HN 0.758 nan 8.310 nan 0.000 0.472 26 E N 1.985 122.170 120.200 -0.025 0.000 2.276 26 E HA -0.264 4.086 4.350 0.000 0.000 0.226 26 E C 1.093 177.691 176.600 -0.003 0.000 1.090 26 E CA 2.109 58.502 56.400 -0.012 0.000 0.930 26 E CB -0.699 28.997 29.700 -0.006 0.000 0.791 26 E HN 0.930 nan 8.360 nan 0.000 0.467 27 G N -0.740 108.062 108.800 0.003 0.000 4.379 27 G HA2 0.517 4.477 3.960 0.000 0.000 0.290 27 G HA3 0.517 4.477 3.960 0.000 0.000 0.290 27 G C -0.256 174.647 174.900 0.005 0.000 1.065 27 G CA 0.101 45.209 45.100 0.013 0.000 0.833 27 G HN 0.495 nan 8.290 nan 0.000 0.512 28 G N -0.589 108.200 108.800 -0.019 0.000 2.600 28 G HA2 0.611 4.571 3.960 0.000 0.000 0.293 28 G HA3 0.611 4.571 3.960 0.000 0.000 0.293 28 G C -2.369 172.496 174.900 -0.058 0.000 1.408 28 G CA -0.814 44.262 45.100 -0.039 0.000 0.782 28 G HN 0.762 nan 8.290 nan 0.000 0.482 29 L N -0.050 121.129 121.223 -0.073 0.000 2.562 29 L HA 0.696 5.036 4.340 0.000 0.000 0.266 29 L C -1.489 175.322 176.870 -0.098 0.000 0.949 29 L CA -0.456 54.334 54.840 -0.084 0.000 0.879 29 L CB 1.610 43.632 42.059 -0.063 0.000 1.278 29 L HN 0.498 nan 8.230 nan 0.000 0.404 30 I N 4.353 124.849 120.570 -0.124 0.000 2.411 30 I HA 0.403 4.573 4.170 0.000 0.000 0.284 30 I C -0.409 175.612 176.117 -0.160 0.000 1.012 30 I CA -0.452 60.777 61.300 -0.119 0.000 1.119 30 I CB 1.635 39.572 38.000 -0.105 0.000 1.261 30 I HN 0.601 nan 8.210 nan 0.000 0.448 31 E N 4.544 124.656 120.200 -0.148 0.000 2.204 31 E HA 0.614 4.964 4.350 0.000 0.000 0.276 31 E C -0.833 175.639 176.600 -0.213 0.000 0.974 31 E CA -0.592 55.669 56.400 -0.232 0.000 0.815 31 E CB 2.132 31.674 29.700 -0.264 0.000 1.119 31 E HN 0.435 nan 8.360 nan 0.000 0.393 32 T N 0.870 115.269 114.554 -0.257 0.000 2.903 32 T HA 0.318 4.668 4.350 0.000 0.000 0.299 32 T C -1.040 173.574 174.700 -0.142 0.000 1.093 32 T CA -0.883 61.148 62.100 -0.115 0.000 1.002 32 T CB 0.913 69.678 68.868 -0.172 0.000 1.127 32 T HN 0.315 nan 8.240 nan 0.000 0.488 33 W N 2.372 123.683 121.300 0.018 0.000 2.390 33 W HA 0.333 4.993 4.660 0.000 0.000 0.312 33 W C 0.580 177.183 176.519 0.139 0.000 1.123 33 W CA -0.600 56.796 57.345 0.085 0.000 1.202 33 W CB 0.978 30.463 29.460 0.042 0.000 1.251 33 W HN 0.666 nan 8.180 nan 0.000 0.511 34 N N 0.863 119.787 118.700 0.373 0.000 2.412 34 N HA -0.121 4.619 4.740 0.000 0.000 0.258 34 N C 1.200 176.871 175.510 0.268 0.000 1.236 34 N CA 0.694 53.878 53.050 0.223 0.000 0.882 34 N CB 0.987 39.471 38.487 -0.005 0.000 1.066 34 N HN 0.290 nan 8.380 nan 0.000 0.465 35 S N 2.229 118.032 115.700 0.172 0.000 2.561 35 S HA -0.058 4.412 4.470 0.000 0.000 0.225 35 S C 0.974 175.629 174.600 0.091 0.000 0.977 35 S CA 0.456 58.738 58.200 0.138 0.000 0.926 35 S CB -0.070 63.197 63.200 0.112 0.000 0.769 35 S HN 0.745 nan 8.310 nan 0.000 0.533 36 Q N 0.228 120.057 119.800 0.047 0.000 2.360 36 Q HA 0.151 4.491 4.340 0.000 0.000 0.202 36 Q C -0.280 175.728 176.000 0.014 0.000 0.915 36 Q CA -0.084 55.725 55.803 0.010 0.000 0.943 36 Q CB 0.101 28.819 28.738 -0.033 0.000 1.064 36 Q HN 0.638 nan 8.270 nan 0.000 0.511 37 H N 1.191 120.297 119.070 0.060 0.000 3.001 37 H HA -0.030 4.526 4.556 0.000 0.000 0.334 37 H C -1.557 173.798 175.328 0.045 0.000 1.034 37 H CA -0.975 55.111 56.048 0.063 0.000 1.420 37 H CB 0.853 30.669 29.762 0.088 0.000 1.405 37 H HN 0.002 nan 8.280 nan 0.000 0.593 38 P HA -0.171 nan 4.420 nan 0.000 0.215 38 P C 1.130 178.480 177.300 0.083 0.000 1.157 38 P CA 1.406 64.571 63.100 0.108 0.000 0.874 38 P CB 0.460 32.222 31.700 0.104 0.000 0.790 39 E N -0.539 119.711 120.200 0.083 0.000 2.033 39 E HA -0.186 4.165 4.350 0.000 0.000 0.199 39 E C 1.890 178.488 176.600 -0.003 0.000 1.011 39 E CA 1.305 57.715 56.400 0.017 0.000 0.815 39 E CB -1.451 28.239 29.700 -0.016 0.000 0.755 39 E HN 0.116 nan 8.360 nan 0.000 0.451 40 L N 0.906 122.146 121.223 0.027 0.000 2.131 40 L HA -0.177 4.163 4.340 0.000 0.000 0.210 40 L C 2.320 179.196 176.870 0.011 0.000 1.092 40 L CA 1.605 56.449 54.840 0.006 0.000 0.759 40 L CB -0.641 41.447 42.059 0.048 0.000 0.903 40 L HN 0.145 nan 8.230 nan 0.000 0.435 41 Q N -1.511 118.314 119.800 0.041 0.000 2.084 41 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 41 Q C 2.576 178.580 176.000 0.008 0.000 0.978 41 Q CA 1.895 57.716 55.803 0.030 0.000 0.844 41 Q CB -0.484 28.282 28.738 0.046 0.000 0.898 41 Q HN 0.706 nan 8.270 nan 0.000 0.426 42 c N 0.203 118.801 118.600 -0.003 0.000 2.446 42 c HA 0.006 4.576 4.570 0.000 0.000 0.277 42 c C 2.801 176.859 174.090 -0.052 0.000 1.275 42 c CA 0.965 57.275 56.329 -0.031 0.000 1.727 42 c CB -0.955 41.524 42.510 -0.051 0.000 2.010 42 c HN 0.549 nan 8.230 nan 0.000 0.486 43 A N -0.333 122.451 122.820 -0.060 0.000 1.972 43 A HA 0.280 4.600 4.320 0.000 0.000 0.219 43 A C 2.128 179.684 177.584 -0.047 0.000 1.169 43 A CA 2.053 54.049 52.037 -0.068 0.000 0.635 43 A CB -1.297 17.656 19.000 -0.078 0.000 0.810 43 A HN 1.866 nan 8.150 nan 0.000 0.446 44 G N -1.867 106.911 108.800 -0.037 0.000 2.149 44 G HA2 0.037 3.997 3.960 0.000 0.000 0.235 44 G HA3 0.037 3.997 3.960 0.000 0.000 0.235 44 G C 0.229 175.091 174.900 -0.063 0.000 1.018 44 G CA 0.670 45.751 45.100 -0.030 0.000 0.728 44 G HN 2.007 nan 8.290 nan 0.000 0.508 45 V N -4.481 115.381 119.914 -0.086 0.000 3.226 45 V HA 0.995 5.115 4.120 0.000 0.000 0.304 45 V C -0.381 175.633 176.094 -0.133 0.000 1.336 45 V CA 0.115 62.325 62.300 -0.148 0.000 1.066 45 V CB 1.806 33.522 31.823 -0.178 0.000 1.087 45 V HN 1.293 nan 8.190 nan 0.000 0.451 46 T N -0.231 114.218 114.554 -0.175 0.000 2.868 46 T HA 0.758 5.108 4.350 0.000 0.000 0.306 46 T C -1.591 173.022 174.700 -0.146 0.000 1.224 46 T CA -0.223 61.826 62.100 -0.085 0.000 1.012 46 T CB 1.817 70.702 68.868 0.030 0.000 1.221 46 T HN 1.155 nan 8.240 nan 0.000 0.499 47 V N 2.344 122.210 119.914 -0.080 0.000 2.715 47 V HA 0.867 4.987 4.120 0.000 0.000 0.310 47 V C -0.171 176.075 176.094 0.253 0.000 1.054 47 V CA -0.754 61.449 62.300 -0.162 0.000 0.928 47 V CB 1.960 33.349 31.823 -0.723 0.000 1.007 47 V HN 0.911 nan 8.190 nan 0.000 0.437 48 S N 2.680 118.481 115.700 0.168 0.000 2.571 48 S HA 0.521 4.991 4.470 0.000 0.000 0.284 48 S C -1.051 173.662 174.600 0.188 0.000 1.128 48 S CA -0.728 57.612 58.200 0.234 0.000 0.970 48 S CB 1.326 64.629 63.200 0.172 0.000 1.039 48 S HN 0.749 nan 8.310 nan 0.000 0.485 49 K N 3.623 124.144 120.400 0.201 0.000 2.316 49 K HA 0.467 4.787 4.320 0.000 0.000 0.267 49 K C -0.696 175.924 176.600 0.034 0.000 1.025 49 K CA -0.612 55.747 56.287 0.119 0.000 0.896 49 K CB 0.658 33.255 32.500 0.162 0.000 1.124 49 K HN 0.526 nan 8.250 nan 0.000 0.451 50 R N 1.077 121.590 120.500 0.022 0.000 2.536 50 R HA 0.426 4.766 4.340 0.000 0.000 0.279 50 R C -0.866 175.430 176.300 -0.007 0.000 1.001 50 R CA -0.114 55.975 56.100 -0.018 0.000 1.027 50 R CB 1.906 32.194 30.300 -0.020 0.000 1.096 50 R HN 0.460 nan 8.270 nan 0.000 0.502 51 T N 2.636 117.174 114.554 -0.027 0.000 3.011 51 T HA 0.373 4.723 4.350 0.000 0.000 0.303 51 T C -0.972 173.726 174.700 -0.003 0.000 0.997 51 T CA -0.651 61.449 62.100 -0.000 0.000 1.007 51 T CB 0.725 69.592 68.868 -0.001 0.000 1.017 51 T HN 0.210 nan 8.240 nan 0.000 0.443 52 L N 4.157 125.397 121.223 0.028 0.000 2.297 52 L HA 0.418 4.759 4.340 0.000 0.000 0.277 52 L C 0.704 177.586 176.870 0.021 0.000 1.040 52 L CA -0.749 54.112 54.840 0.035 0.000 0.867 52 L CB 0.429 42.535 42.059 0.077 0.000 1.244 52 L HN 0.608 nan 8.230 nan 0.000 0.433 53 N N 2.565 121.273 118.700 0.012 0.000 2.340 53 N HA 0.058 4.798 4.740 0.000 0.000 0.236 53 N C 0.325 175.833 175.510 -0.003 0.000 1.296 53 N CA -0.436 52.617 53.050 0.006 0.000 0.896 53 N CB 0.649 39.140 38.487 0.006 0.000 1.127 53 N HN 0.476 nan 8.380 nan 0.000 0.442 54 R N 1.311 121.806 120.500 -0.009 0.000 2.500 54 R HA -0.225 4.115 4.340 0.000 0.000 0.281 54 R C -0.321 175.971 176.300 -0.013 0.000 0.953 54 R CA 0.912 56.998 56.100 -0.024 0.000 1.108 54 R CB -0.477 29.818 30.300 -0.008 0.000 0.901 54 R HN 0.757 nan 8.270 nan 0.000 0.410 55 N N 1.148 119.810 118.700 -0.063 0.000 2.758 55 N HA -0.169 4.571 4.740 0.000 0.000 0.248 55 N C -0.400 175.182 175.510 0.120 0.000 1.076 55 N CA 0.307 53.377 53.050 0.034 0.000 0.696 55 N CB -0.628 37.933 38.487 0.123 0.000 0.979 55 N HN 0.770 nan 8.380 nan 0.000 0.550 56 G N 0.368 109.179 108.800 0.017 0.000 2.356 56 G HA2 0.563 4.524 3.960 0.000 0.000 0.298 56 G HA3 0.563 4.524 3.960 0.000 0.000 0.298 56 G C -0.540 174.530 174.900 0.284 0.000 1.145 56 G CA -0.355 44.815 45.100 0.117 0.000 0.850 56 G HN 0.138 nan 8.290 nan 0.000 0.487 57 L N 2.208 123.608 121.223 0.295 0.000 2.372 57 L HA 0.371 4.711 4.340 0.000 0.000 0.273 57 L C -0.199 176.848 176.870 0.295 0.000 0.989 57 L CA -0.821 54.236 54.840 0.361 0.000 0.841 57 L CB 1.291 43.505 42.059 0.258 0.000 1.225 57 L HN 0.728 nan 8.230 nan 0.000 0.414 58 H N 5.663 124.846 119.070 0.190 0.000 2.934 58 H HA 0.334 4.890 4.556 0.000 0.000 0.273 58 H C -0.326 175.072 175.328 0.117 0.000 1.121 58 H CA -0.890 55.231 56.048 0.122 0.000 1.451 58 H CB 0.581 30.380 29.762 0.061 0.000 1.469 58 H HN 0.636 nan 8.280 nan 0.000 0.476 59 L N 7.310 128.708 121.223 0.293 0.000 2.593 59 L HA -0.040 4.301 4.340 0.000 0.000 0.287 59 L C -1.890 174.990 176.870 0.017 0.000 1.243 59 L CA -1.549 53.388 54.840 0.162 0.000 0.890 59 L CB -0.113 42.067 42.059 0.201 0.000 1.134 59 L HN 0.595 nan 8.230 nan 0.000 0.502 60 P HA -0.030 nan 4.420 nan 0.000 0.264 60 P C -0.604 176.584 177.300 -0.187 0.000 1.179 60 P CA 0.390 63.428 63.100 -0.104 0.000 0.763 60 P CB 0.685 32.389 31.700 0.008 0.000 0.806 61 S N 1.579 117.086 115.700 -0.321 0.000 2.655 61 S HA 0.803 5.273 4.470 0.000 0.000 0.266 61 S C -1.591 172.997 174.600 -0.021 0.000 1.149 61 S CA -0.797 57.190 58.200 -0.356 0.000 0.818 61 S CB 1.228 63.813 63.200 -1.025 0.000 1.130 61 S HN 0.525 nan 8.310 nan 0.000 0.476 62 Y N -2.108 118.112 120.300 -0.134 0.000 2.713 62 Y HA 0.875 5.425 4.550 0.000 0.000 0.335 62 Y C -1.093 174.753 175.900 -0.090 0.000 1.222 62 Y CA -0.948 57.109 58.100 -0.072 0.000 1.061 62 Y CB 0.855 39.243 38.460 -0.119 0.000 1.314 62 Y HN 0.838 nan 8.280 nan 0.000 0.453 63 S N 1.146 116.802 115.700 -0.073 0.000 2.588 63 S HA 0.482 4.952 4.470 0.000 0.000 0.275 63 S C -2.665 171.725 174.600 -0.350 0.000 1.130 63 S CA -1.342 56.655 58.200 -0.338 0.000 0.855 63 S CB 2.590 65.412 63.200 -0.631 0.000 1.116 63 S HN 0.676 nan 8.310 nan 0.000 0.472 64 P HA 0.093 nan 4.420 nan 0.000 0.249 64 P C -0.809 176.376 177.300 -0.190 0.000 1.241 64 P CA 0.418 63.356 63.100 -0.270 0.000 0.781 64 P CB -0.468 31.127 31.700 -0.175 0.000 1.088 65 Y N -2.233 118.032 120.300 -0.059 0.000 2.581 65 Y HA 0.779 5.329 4.550 0.000 0.000 0.345 65 Y C -2.968 172.845 175.900 -0.145 0.000 1.036 65 Y CA -3.626 54.417 58.100 -0.095 0.000 1.042 65 Y CB 0.796 39.208 38.460 -0.080 0.000 1.289 65 Y HN -0.326 nan 8.280 nan 0.000 0.471 66 P HA 0.131 nan 4.420 nan 0.000 0.285 66 P C -1.745 175.503 177.300 -0.087 0.000 1.259 66 P CA -0.236 62.771 63.100 -0.156 0.000 0.794 66 P CB 1.766 33.293 31.700 -0.288 0.000 0.940 67 Q N 2.735 122.454 119.800 -0.135 0.000 2.353 67 Q HA 0.648 4.988 4.340 0.000 0.000 0.268 67 Q C -0.940 174.974 176.000 -0.144 0.000 1.045 67 Q CA -1.040 54.685 55.803 -0.129 0.000 0.811 67 Q CB 2.194 30.895 28.738 -0.062 0.000 1.305 67 Q HN 0.369 nan 8.270 nan 0.000 0.447 68 M N 4.230 123.767 119.600 -0.106 0.000 2.209 68 M HA 0.523 5.003 4.480 0.000 0.000 0.355 68 M C -1.727 174.597 176.300 0.040 0.000 1.171 68 M CA -0.613 54.695 55.300 0.012 0.000 1.069 68 M CB 0.877 33.579 32.600 0.169 0.000 1.622 68 M HN 0.783 nan 8.290 nan 0.000 0.459 69 I N 5.682 126.286 120.570 0.056 0.000 2.608 69 I HA 0.512 4.682 4.170 0.000 0.000 0.295 69 I C -1.010 175.153 176.117 0.078 0.000 1.049 69 I CA -0.813 60.516 61.300 0.049 0.000 1.063 69 I CB 2.270 40.237 38.000 -0.056 0.000 1.248 69 I HN 0.703 nan 8.210 nan 0.000 0.424 70 I N 5.997 126.621 120.570 0.090 0.000 2.468 70 I HA 0.324 4.494 4.170 0.000 0.000 0.284 70 I C -0.858 175.268 176.117 0.016 0.000 1.038 70 I CA -0.713 60.611 61.300 0.040 0.000 1.083 70 I CB 1.454 39.463 38.000 0.016 0.000 1.223 70 I HN 0.239 nan 8.210 nan 0.000 0.443 71 V N 8.174 128.083 119.914 -0.008 0.000 2.409 71 V HA -0.037 4.084 4.120 0.000 0.000 0.270 71 V C 1.327 177.447 176.094 0.043 0.000 1.019 71 V CA 0.298 62.609 62.300 0.019 0.000 1.066 71 V CB 0.756 32.633 31.823 0.089 0.000 1.021 71 V HN 0.725 nan 8.190 nan 0.000 0.476 72 V N 1.877 121.828 119.914 0.062 0.000 3.623 72 V HA 0.249 4.369 4.120 0.000 0.000 0.271 72 V C 0.410 176.547 176.094 0.073 0.000 1.248 72 V CA 0.705 63.046 62.300 0.069 0.000 1.156 72 V CB -0.564 31.345 31.823 0.143 0.000 0.870 72 V HN 0.923 nan 8.190 nan 0.000 0.453 73 Q N -0.511 119.340 119.800 0.085 0.000 2.646 73 Q HA 0.493 4.834 4.340 0.000 0.000 0.260 73 Q C -0.340 175.726 176.000 0.110 0.000 0.975 73 Q CA 0.089 55.943 55.803 0.085 0.000 0.936 73 Q CB 1.496 30.282 28.738 0.080 0.000 1.591 73 Q HN 1.236 nan 8.270 nan 0.000 0.412 74 G N 2.308 111.164 108.800 0.093 0.000 2.795 74 G HA2 -0.224 3.736 3.960 0.000 0.000 0.664 74 G HA3 -0.224 3.736 3.960 0.000 0.000 0.664 74 G C -0.864 174.116 174.900 0.132 0.000 1.381 74 G CA 0.049 45.206 45.100 0.095 0.000 0.853 74 G HN 0.847 nan 8.290 nan 0.000 0.545 75 K N -0.578 119.849 120.400 0.045 0.000 2.158 75 K HA 0.967 5.287 4.320 0.000 0.000 0.243 75 K C 0.554 176.896 176.600 -0.429 0.000 1.079 75 K CA -0.451 55.765 56.287 -0.118 0.000 0.920 75 K CB 1.664 34.073 32.500 -0.151 0.000 1.400 75 K HN 2.611 nan 8.250 nan 0.000 0.561 76 G N -1.151 107.132 108.800 -0.862 0.000 2.369 76 G HA2 0.367 4.327 3.960 0.000 0.000 0.307 76 G HA3 0.367 4.327 3.960 0.000 0.000 0.307 76 G C -1.863 172.461 174.900 -0.959 0.000 1.327 76 G CA -0.545 44.021 45.100 -0.891 0.000 0.963 76 G HN 0.767 nan 8.290 nan 0.000 0.590 77 A N -0.655 122.047 122.820 -0.195 0.000 2.330 77 A HA 0.929 5.249 4.320 0.000 0.000 0.329 77 A C -0.504 177.086 177.584 0.010 0.000 1.135 77 A CA -0.503 51.530 52.037 -0.005 0.000 0.817 77 A CB 1.582 20.656 19.000 0.124 0.000 1.269 77 A HN 1.947 nan 8.150 nan 0.000 0.469 78 I N 0.852 121.298 120.570 -0.207 0.000 2.571 78 I HA 0.655 4.825 4.170 0.000 0.000 0.289 78 I C -0.194 175.474 176.117 -0.749 0.000 1.115 78 I CA -0.369 60.633 61.300 -0.496 0.000 1.045 78 I CB 1.877 39.783 38.000 -0.156 0.000 1.238 78 I HN 0.775 nan 8.210 nan 0.000 0.424 79 G N 6.285 114.205 108.800 -1.468 0.000 2.513 79 G HA2 0.642 4.602 3.960 0.000 0.000 0.317 79 G HA3 0.642 4.602 3.960 0.000 0.000 0.317 79 G C -1.463 173.083 174.900 -0.589 0.000 1.277 79 G CA -0.329 44.309 45.100 -0.770 0.000 0.955 79 G HN 0.413 nan 8.290 nan 0.000 0.484 80 F N 0.568 120.443 119.950 -0.125 0.000 2.461 80 F HA 0.686 5.213 4.527 0.000 0.000 0.332 80 F C 0.750 176.523 175.800 -0.045 0.000 1.073 80 F CA -1.006 56.901 58.000 -0.155 0.000 1.017 80 F CB 2.347 41.112 39.000 -0.393 0.000 1.301 80 F HN 0.518 nan 8.300 nan 0.000 0.492 81 A N 1.411 124.249 122.820 0.031 0.000 3.248 81 A HA 0.514 4.834 4.320 0.000 0.000 0.315 81 A C -1.245 176.327 177.584 -0.020 0.000 0.974 81 A CA -0.366 51.702 52.037 0.053 0.000 0.939 81 A CB -1.085 17.942 19.000 0.045 0.000 1.061 81 A HN 0.462 nan 8.150 nan 0.000 0.481 82 F N 2.584 122.601 119.950 0.111 0.000 2.506 82 F HA 0.289 4.816 4.527 0.000 0.000 0.371 82 F C -1.457 174.355 175.800 0.020 0.000 1.078 82 F CA -1.578 56.449 58.000 0.045 0.000 1.195 82 F CB 0.660 39.666 39.000 0.010 0.000 1.099 82 F HN 0.326 nan 8.300 nan 0.000 0.548 83 P HA 0.161 nan 4.420 nan 0.000 0.271 83 P C 0.612 177.964 177.300 0.087 0.000 1.216 83 P CA 0.362 63.518 63.100 0.093 0.000 0.771 83 P CB 1.252 32.978 31.700 0.044 0.000 0.864 84 G N 1.751 110.585 108.800 0.057 0.000 2.179 84 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 84 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 84 G C 0.136 175.054 174.900 0.030 0.000 0.977 84 G CA -0.051 45.069 45.100 0.034 0.000 0.641 84 G HN 0.678 nan 8.290 nan 0.000 0.533 85 c N 3.205 121.839 118.600 0.057 0.000 2.463 85 c HA 0.626 5.196 4.570 0.000 0.000 0.380 85 c C -0.829 173.279 174.090 0.030 0.000 1.264 85 c CA -1.262 55.089 56.329 0.037 0.000 2.161 85 c CB 1.119 43.674 42.510 0.074 0.000 2.515 85 c HN 0.491 nan 8.230 nan 0.000 0.565 86 P HA 0.161 nan 4.420 nan 0.000 0.271 86 P C -0.303 176.981 177.300 -0.027 0.000 1.218 86 P CA 0.305 63.398 63.100 -0.011 0.000 0.780 86 P CB 0.744 32.435 31.700 -0.015 0.000 0.901 87 E N 0.991 121.142 120.200 -0.081 0.000 2.790 87 E HA 0.556 4.906 4.350 0.000 0.000 0.256 87 E C -0.066 176.370 176.600 -0.273 0.000 1.246 87 E CA -0.302 55.999 56.400 -0.164 0.000 1.041 87 E CB 0.360 29.917 29.700 -0.238 0.000 1.272 87 E HN 0.417 nan 8.360 nan 0.000 0.603 88 T N 0.027 114.302 114.554 -0.465 0.000 2.885 88 T HA 0.498 4.848 4.350 0.000 0.000 0.322 88 T C -1.195 173.088 174.700 -0.694 0.000 1.387 88 T CA -0.639 61.181 62.100 -0.468 0.000 1.041 88 T CB 0.510 69.267 68.868 -0.185 0.000 1.287 88 T HN 0.189 nan 8.240 nan 0.000 0.491 89 F N 1.997 121.894 119.950 -0.088 0.000 2.480 89 F HA 0.747 5.274 4.527 0.000 0.000 0.329 89 F C 0.558 176.321 175.800 -0.062 0.000 1.091 89 F CA -0.762 57.184 58.000 -0.091 0.000 0.972 89 F CB 1.788 40.758 39.000 -0.050 0.000 1.150 89 F HN 0.659 nan 8.300 nan 0.000 0.467 107 L N 2.006 123.241 121.223 0.021 0.000 2.309 107 L HA 0.070 4.410 4.340 0.000 0.000 0.225 107 L C 0.893 177.781 176.870 0.032 0.000 1.209 107 L CA 1.464 56.320 54.840 0.027 0.000 0.822 107 L CB -0.504 41.577 42.059 0.035 0.000 1.148 107 L HN 0.339 nan 8.230 nan 0.000 0.591 108 Q N 0.186 120.013 119.800 0.045 0.000 2.887 108 Q HA 0.322 4.662 4.340 0.000 0.000 0.211 108 Q C -1.840 174.215 176.000 0.092 0.000 0.879 108 Q CA -0.526 55.315 55.803 0.063 0.000 1.210 108 Q CB 0.751 29.507 28.738 0.030 0.000 1.663 108 Q HN 0.661 nan 8.270 nan 0.000 0.582 109 D N 1.477 121.945 120.400 0.115 0.000 2.756 109 D HA 0.688 5.328 4.640 0.000 0.000 0.226 109 D C -1.246 175.062 176.300 0.014 0.000 1.186 109 D CA 0.043 54.103 54.000 0.101 0.000 0.845 109 D CB 2.099 42.962 40.800 0.106 0.000 1.610 109 D HN 0.605 nan 8.370 nan 0.000 0.465 110 S N 1.506 117.174 115.700 -0.053 0.000 2.600 110 S HA 0.988 5.458 4.470 0.000 0.000 0.300 110 S C -0.774 173.648 174.600 -0.297 0.000 1.087 110 S CA -0.476 57.500 58.200 -0.373 0.000 0.965 110 S CB 1.892 64.806 63.200 -0.477 0.000 1.089 110 S HN 0.844 nan 8.310 nan 0.000 0.496 111 H N -1.706 117.289 119.070 -0.125 0.000 2.832 111 H HA 0.403 4.959 4.556 0.000 0.000 0.259 111 H C -1.559 173.758 175.328 -0.018 0.000 1.448 111 H CA -1.057 54.969 56.048 -0.037 0.000 1.122 111 H CB -0.212 29.561 29.762 0.019 0.000 1.772 111 H HN 0.628 nan 8.280 nan 0.000 0.491 112 Q N 0.452 120.440 119.800 0.314 0.000 2.256 112 Q HA 0.222 4.562 4.340 0.000 0.000 0.232 112 Q C -0.230 175.956 176.000 0.310 0.000 0.965 112 Q CA -1.104 54.845 55.803 0.243 0.000 0.908 112 Q CB 1.481 30.359 28.738 0.233 0.000 1.209 112 Q HN 0.532 nan 8.270 nan 0.000 0.489 113 K N 1.501 122.024 120.400 0.204 0.000 2.530 113 K HA -0.067 4.253 4.320 0.000 0.000 0.280 113 K C -0.557 176.132 176.600 0.148 0.000 1.004 113 K CA 0.181 56.567 56.287 0.165 0.000 1.071 113 K CB 0.346 32.904 32.500 0.098 0.000 0.876 113 K HN 0.415 nan 8.250 nan 0.000 0.487 114 I N 5.762 126.380 120.570 0.079 0.000 2.316 114 I HA 0.137 4.307 4.170 0.000 0.000 0.286 114 I C 0.138 176.113 176.117 -0.236 0.000 1.107 114 I CA -0.610 60.654 61.300 -0.059 0.000 1.219 114 I CB 0.259 38.214 38.000 -0.075 0.000 1.455 114 I HN 0.547 nan 8.210 nan 0.000 0.498 115 R N 3.977 124.405 120.500 -0.120 0.000 2.623 115 R HA 0.139 4.479 4.340 0.000 0.000 0.271 115 R C -0.063 176.105 176.300 -0.220 0.000 1.043 115 R CA 0.367 56.402 56.100 -0.109 0.000 1.083 115 R CB 0.132 30.438 30.300 0.011 0.000 0.974 115 R HN 0.320 nan 8.270 nan 0.000 0.436 116 H N 3.052 122.165 119.070 0.072 0.000 2.495 116 H HA 0.308 4.864 4.556 0.000 0.000 0.348 116 H C -0.490 174.934 175.328 0.160 0.000 1.113 116 H CA -0.606 55.460 56.048 0.029 0.000 1.195 116 H CB 1.181 30.942 29.762 -0.001 0.000 1.521 116 H HN 0.476 nan 8.280 nan 0.000 0.509 117 F N 0.779 120.879 119.950 0.251 0.000 2.594 117 F HA 0.604 5.131 4.527 0.000 0.000 0.335 117 F C -0.481 175.406 175.800 0.145 0.000 1.058 117 F CA -0.932 57.205 58.000 0.229 0.000 0.981 117 F CB 1.358 40.470 39.000 0.186 0.000 1.289 117 F HN 0.238 nan 8.300 nan 0.000 0.490 118 N N -0.073 118.846 118.700 0.365 0.000 2.416 118 N HA 0.156 4.896 4.740 0.000 0.000 0.276 118 N C -1.756 173.885 175.510 0.218 0.000 1.261 118 N CA -0.820 52.351 53.050 0.202 0.000 0.790 118 N CB 2.405 40.942 38.487 0.083 0.000 1.554 118 N HN 0.867 nan 8.380 nan 0.000 0.481 119 E N -0.508 119.780 120.200 0.147 0.000 2.480 119 E HA 0.316 4.666 4.350 0.000 0.000 0.258 119 E C 0.729 177.343 176.600 0.023 0.000 0.984 119 E CA 0.237 56.692 56.400 0.092 0.000 0.930 119 E CB 0.075 29.812 29.700 0.063 0.000 0.936 119 E HN 0.791 nan 8.360 nan 0.000 0.466 120 G N 3.134 111.922 108.800 -0.020 0.000 2.253 120 G HA2 -0.203 3.758 3.960 0.000 0.000 0.209 120 G HA3 -0.203 3.758 3.960 0.000 0.000 0.209 120 G C -0.132 174.728 174.900 -0.068 0.000 0.997 120 G CA -0.056 44.985 45.100 -0.099 0.000 0.640 120 G HN 0.633 nan 8.290 nan 0.000 0.496 121 D N 0.162 120.563 120.400 0.001 0.000 2.357 121 D HA 0.483 5.123 4.640 0.000 0.000 0.242 121 D C 0.084 176.397 176.300 0.022 0.000 1.153 121 D CA 0.310 54.315 54.000 0.009 0.000 0.918 121 D CB 1.962 42.830 40.800 0.113 0.000 1.181 121 D HN 0.120 nan 8.370 nan 0.000 0.435 122 V N 3.377 123.314 119.914 0.038 0.000 2.340 122 V HA 0.218 4.339 4.120 0.000 0.000 0.277 122 V C 0.339 176.512 176.094 0.132 0.000 1.017 122 V CA -0.554 61.785 62.300 0.065 0.000 0.820 122 V CB 0.937 32.787 31.823 0.046 0.000 1.028 122 V HN 0.305 nan 8.190 nan 0.000 0.436 123 L N 4.299 125.592 121.223 0.117 0.000 2.439 123 L HA 0.641 4.981 4.340 0.000 0.000 0.261 123 L C -0.344 176.571 176.870 0.074 0.000 1.153 123 L CA -0.609 54.311 54.840 0.133 0.000 0.808 123 L CB 1.516 43.605 42.059 0.051 0.000 1.126 123 L HN 0.293 nan 8.230 nan 0.000 0.460 124 V N 2.702 122.659 119.914 0.072 0.000 2.588 124 V HA 0.386 4.506 4.120 0.000 0.000 0.304 124 V C -0.320 175.720 176.094 -0.089 0.000 1.042 124 V CA -0.506 61.778 62.300 -0.027 0.000 0.877 124 V CB 2.167 34.011 31.823 0.034 0.000 0.996 124 V HN 0.380 nan 8.190 nan 0.000 0.425 125 I N 5.739 126.155 120.570 -0.257 0.000 2.330 125 I HA 0.405 4.575 4.170 0.000 0.000 0.286 125 I C -2.455 173.420 176.117 -0.404 0.000 1.025 125 I CA -2.630 58.487 61.300 -0.305 0.000 1.197 125 I CB 1.272 38.984 38.000 -0.480 0.000 1.358 125 I HN 0.359 nan 8.210 nan 0.000 0.467 126 P HA 0.169 nan 4.420 nan 0.000 0.269 126 P C -2.491 174.705 177.300 -0.174 0.000 1.209 126 P CA -1.030 61.889 63.100 -0.302 0.000 0.776 126 P CB -0.057 31.716 31.700 0.121 0.000 0.876 127 P HA 0.083 nan 4.420 nan 0.000 0.271 127 P C 1.025 178.291 177.300 -0.057 0.000 1.226 127 P CA 1.176 64.233 63.100 -0.072 0.000 0.765 127 P CB 0.143 31.823 31.700 -0.033 0.000 0.835 128 G N 2.157 110.919 108.800 -0.064 0.000 2.454 128 G HA2 -0.271 3.689 3.960 0.000 0.000 0.225 128 G HA3 -0.271 3.689 3.960 0.000 0.000 0.225 128 G C 0.171 174.962 174.900 -0.181 0.000 1.138 128 G CA -0.072 44.961 45.100 -0.111 0.000 0.667 128 G HN 0.523 nan 8.290 nan 0.000 0.512 129 V N 4.354 124.190 119.914 -0.130 0.000 2.475 129 V HA 0.281 4.402 4.120 0.000 0.000 0.292 129 V C -1.189 174.837 176.094 -0.115 0.000 1.003 129 V CA -0.011 62.171 62.300 -0.196 0.000 1.120 129 V CB 0.760 32.377 31.823 -0.342 0.000 0.937 129 V HN 0.304 nan 8.190 nan 0.000 0.476 130 P HA 0.337 nan 4.420 nan 0.000 0.272 130 P C -1.208 176.132 177.300 0.066 0.000 1.223 130 P CA 0.088 63.213 63.100 0.042 0.000 0.784 130 P CB 0.427 32.126 31.700 -0.003 0.000 0.923 131 Y N 0.020 120.216 120.300 -0.174 0.000 2.604 131 Y HA 0.713 5.264 4.550 0.000 0.000 0.331 131 Y C -2.261 173.505 175.900 -0.222 0.000 1.158 131 Y CA -1.499 56.383 58.100 -0.364 0.000 1.056 131 Y CB 0.901 38.936 38.460 -0.707 0.000 1.330 131 Y HN 0.555 nan 8.280 nan 0.000 0.457 132 W N 2.022 123.000 121.300 -0.535 0.000 3.138 132 W HA 0.719 5.379 4.660 0.000 0.000 0.331 132 W C -1.988 174.395 176.519 -0.226 0.000 1.166 132 W CA -0.754 56.298 57.345 -0.488 0.000 1.212 132 W CB 1.487 30.793 29.460 -0.257 0.000 1.399 132 W HN 1.008 nan 8.180 nan 0.000 0.514 133 T N 0.404 114.938 114.554 -0.033 0.000 2.863 133 T HA 0.598 4.948 4.350 0.000 0.000 0.285 133 T C -1.684 173.280 174.700 0.441 0.000 1.009 133 T CA -0.390 61.756 62.100 0.077 0.000 0.989 133 T CB 2.753 71.698 68.868 0.128 0.000 1.004 133 T HN 0.485 nan 8.240 nan 0.000 0.455 134 Y N 2.007 122.491 120.300 0.306 0.000 2.570 134 Y HA 0.603 5.153 4.550 0.000 0.000 0.345 134 Y C -0.741 175.309 175.900 0.249 0.000 1.014 134 Y CA -1.679 56.622 58.100 0.335 0.000 1.063 134 Y CB 2.050 40.779 38.460 0.450 0.000 1.272 134 Y HN 0.828 nan 8.280 nan 0.000 0.477 135 N N 1.684 119.977 118.700 -0.679 0.000 2.425 135 N HA 0.140 4.880 4.740 0.000 0.000 0.268 135 N C -0.067 174.946 175.510 -0.828 0.000 0.991 135 N CA 0.322 53.053 53.050 -0.531 0.000 0.931 135 N CB 1.470 39.775 38.487 -0.303 0.000 1.130 135 N HN 0.854 nan 8.380 nan 0.000 0.493 136 T N -0.234 114.086 114.554 -0.390 0.000 3.092 136 T HA 0.366 4.716 4.350 0.000 0.000 0.258 136 T C 0.688 175.307 174.700 -0.134 0.000 1.031 136 T CA -0.377 61.598 62.100 -0.209 0.000 0.925 136 T CB 0.113 68.928 68.868 -0.087 0.000 1.036 136 T HN 0.374 nan 8.240 nan 0.000 0.544 137 G N -0.439 108.278 108.800 -0.138 0.000 2.714 137 G HA2 0.477 4.437 3.960 0.000 0.000 0.292 137 G HA3 0.477 4.437 3.960 0.000 0.000 0.292 137 G C -0.271 174.596 174.900 -0.056 0.000 1.308 137 G CA -0.543 44.511 45.100 -0.077 0.000 0.964 137 G HN -0.010 nan 8.290 nan 0.000 0.484 138 D N -0.212 120.170 120.400 -0.030 0.000 2.077 138 D HA -0.069 4.571 4.640 0.000 0.000 0.196 138 D C 1.279 177.572 176.300 -0.011 0.000 0.986 138 D CA 1.123 55.113 54.000 -0.017 0.000 0.829 138 D CB 0.076 40.872 40.800 -0.007 0.000 0.983 138 D HN 0.700 nan 8.370 nan 0.000 0.453 139 E N 2.620 122.817 120.200 -0.005 0.000 2.398 139 E HA 0.126 4.476 4.350 0.000 0.000 0.263 139 E C -2.311 174.295 176.600 0.009 0.000 1.046 139 E CA -1.422 54.982 56.400 0.006 0.000 0.908 139 E CB 0.360 30.068 29.700 0.014 0.000 0.963 139 E HN -0.007 nan 8.360 nan 0.000 0.431 140 P HA -0.058 nan 4.420 nan 0.000 0.271 140 P C -0.555 176.774 177.300 0.048 0.000 1.238 140 P CA -0.325 62.790 63.100 0.025 0.000 0.794 140 P CB 0.577 32.292 31.700 0.024 0.000 0.959 141 V N 1.348 121.301 119.914 0.065 0.000 2.409 141 V HA 0.247 4.367 4.120 0.000 0.000 0.291 141 V C 0.246 176.392 176.094 0.086 0.000 1.020 141 V CA -0.579 61.788 62.300 0.111 0.000 0.848 141 V CB 1.780 33.716 31.823 0.189 0.000 0.990 141 V HN 0.244 nan 8.190 nan 0.000 0.430 142 V N 3.959 123.925 119.914 0.087 0.000 2.448 142 V HA 0.926 5.046 4.120 0.000 0.000 0.295 142 V C 0.153 176.287 176.094 0.066 0.000 1.025 142 V CA -0.390 61.955 62.300 0.075 0.000 0.859 142 V CB 1.606 33.485 31.823 0.094 0.000 0.988 142 V HN 1.009 nan 8.190 nan 0.000 0.431 143 A N 4.914 127.757 122.820 0.040 0.000 2.515 143 A HA 0.935 5.255 4.320 0.000 0.000 0.298 143 A C -1.433 176.159 177.584 0.013 0.000 1.059 143 A CA -0.514 51.532 52.037 0.016 0.000 0.698 143 A CB 1.470 20.439 19.000 -0.053 0.000 1.289 143 A HN 0.621 nan 8.150 nan 0.000 0.404 144 I N 1.251 121.828 120.570 0.012 0.000 2.339 144 I HA 0.468 4.638 4.170 0.000 0.000 0.290 144 I C 0.530 176.634 176.117 -0.022 0.000 0.994 144 I CA 0.057 61.325 61.300 -0.053 0.000 1.191 144 I CB 1.843 39.743 38.000 -0.166 0.000 1.343 144 I HN 0.476 nan 8.210 nan 0.000 0.458 145 S N 6.887 122.524 115.700 -0.105 0.000 2.433 145 S HA 0.501 4.971 4.470 0.000 0.000 0.310 145 S C -0.752 173.638 174.600 -0.351 0.000 1.097 145 S CA -0.668 57.443 58.200 -0.149 0.000 1.103 145 S CB 0.560 63.736 63.200 -0.040 0.000 0.992 145 S HN 0.540 nan 8.310 nan 0.000 0.469 146 L N 7.382 128.256 121.223 -0.582 0.000 2.268 146 L HA 0.445 4.785 4.340 0.000 0.000 0.289 146 L C -1.077 175.537 176.870 -0.425 0.000 1.064 146 L CA -0.349 54.034 54.840 -0.761 0.000 0.824 146 L CB 0.221 41.488 42.059 -1.319 0.000 1.202 146 L HN 0.722 nan 8.230 nan 0.000 0.433 147 L N 5.250 126.248 121.223 -0.374 0.000 2.363 147 L HA 0.128 4.468 4.340 0.000 0.000 0.286 147 L C 0.332 176.880 176.870 -0.537 0.000 1.106 147 L CA -0.295 54.258 54.840 -0.478 0.000 0.859 147 L CB 0.279 42.032 42.059 -0.510 0.000 1.223 147 L HN 0.546 nan 8.230 nan 0.000 0.446 148 D N 1.891 122.035 120.400 -0.426 0.000 2.671 148 D HA -0.038 4.602 4.640 0.000 0.000 0.228 148 D C 1.657 177.769 176.300 -0.313 0.000 1.102 148 D CA -0.019 53.820 54.000 -0.268 0.000 1.044 148 D CB 0.508 41.245 40.800 -0.106 0.000 1.113 148 D HN 0.609 nan 8.370 nan 0.000 0.480 149 T N -2.171 112.105 114.554 -0.463 0.000 2.977 149 T HA -0.183 4.167 4.350 0.000 0.000 0.271 149 T C 1.631 176.302 174.700 -0.048 0.000 1.105 149 T CA 1.091 63.002 62.100 -0.315 0.000 1.116 149 T CB -0.262 68.436 68.868 -0.283 0.000 0.878 149 T HN 0.189 nan 8.240 nan 0.000 0.509 150 S N 0.474 116.148 115.700 -0.043 0.000 2.605 150 S HA 0.153 4.623 4.470 0.000 0.000 0.217 150 S C 0.697 175.345 174.600 0.080 0.000 0.958 150 S CA -0.737 57.479 58.200 0.027 0.000 0.919 150 S CB -0.663 62.549 63.200 0.020 0.000 0.780 150 S HN 0.530 nan 8.310 nan 0.000 0.507 151 N N 1.736 120.475 118.700 0.064 0.000 2.395 151 N HA -0.011 4.730 4.740 0.000 0.000 0.246 151 N C 0.869 176.437 175.510 0.097 0.000 1.246 151 N CA 0.055 53.158 53.050 0.089 0.000 0.879 151 N CB 0.318 38.782 38.487 -0.038 0.000 1.098 151 N HN 0.312 nan 8.380 nan 0.000 0.444 152 F N 2.123 122.110 119.950 0.061 0.000 2.269 152 F HA 0.058 4.586 4.527 0.000 0.000 0.301 152 F C 1.547 177.384 175.800 0.063 0.000 1.082 152 F CA 0.474 58.505 58.000 0.052 0.000 1.360 152 F CB -0.694 38.327 39.000 0.036 0.000 1.041 152 F HN 0.375 nan 8.300 nan 0.000 0.512 153 N N 0.764 119.163 118.700 -0.501 0.000 2.573 153 N HA -0.144 4.596 4.740 0.000 0.000 0.187 153 N C -0.119 175.339 175.510 -0.088 0.000 1.107 153 N CA 0.612 53.484 53.050 -0.296 0.000 0.918 153 N CB -0.626 37.642 38.487 -0.364 0.000 0.966 153 N HN 0.382 nan 8.380 nan 0.000 0.448 154 N N 1.364 120.049 118.700 -0.025 0.000 2.500 154 N HA 0.067 4.807 4.740 0.000 0.000 0.236 154 N C 0.173 175.711 175.510 0.047 0.000 1.022 154 N CA -0.101 52.970 53.050 0.035 0.000 0.935 154 N CB 0.518 39.068 38.487 0.104 0.000 1.147 154 N HN -0.012 nan 8.380 nan 0.000 0.512 155 Q N 2.659 122.480 119.800 0.033 0.000 2.280 155 Q HA 0.177 4.517 4.340 0.000 0.000 0.202 155 Q C 0.422 176.448 176.000 0.043 0.000 0.903 155 Q CA 0.153 55.980 55.803 0.041 0.000 0.948 155 Q CB 0.563 29.320 28.738 0.032 0.000 1.058 155 Q HN 0.636 nan 8.270 nan 0.000 0.493 156 L N 0.087 121.340 121.223 0.049 0.000 2.568 156 L HA 0.208 4.549 4.340 0.000 0.000 0.187 156 L C 0.349 177.254 176.870 0.059 0.000 1.489 156 L CA -0.310 54.562 54.840 0.054 0.000 3.061 156 L CB 0.006 42.101 42.059 0.061 0.000 2.895 156 L HN 0.171 nan 8.230 nan 0.000 0.999 157 D N -2.145 118.294 120.400 0.066 0.000 2.533 157 D HA 0.148 4.788 4.640 0.000 0.000 0.247 157 D C 0.113 176.459 176.300 0.077 0.000 1.056 157 D CA -0.643 53.394 54.000 0.062 0.000 1.054 157 D CB 1.199 42.028 40.800 0.048 0.000 1.400 157 D HN 0.115 nan 8.370 nan 0.000 0.533 158 Q N -0.528 119.309 119.800 0.063 0.000 2.364 158 Q HA 0.038 4.378 4.340 0.000 0.000 0.207 158 Q C -0.502 175.534 176.000 0.060 0.000 0.970 158 Q CA 0.783 56.621 55.803 0.058 0.000 0.888 158 Q CB -0.441 28.322 28.738 0.041 0.000 0.951 158 Q HN 0.430 nan 8.270 nan 0.000 0.469 159 N N 2.043 120.780 118.700 0.061 0.000 2.492 159 N HA 0.106 4.846 4.740 0.000 0.000 0.262 159 N C -2.616 172.946 175.510 0.087 0.000 1.202 159 N CA -0.976 52.106 53.050 0.053 0.000 0.926 159 N CB 0.497 39.003 38.487 0.032 0.000 1.078 159 N HN 0.142 nan 8.380 nan 0.000 0.454 160 P HA 0.162 nan 4.420 nan 0.000 0.271 160 P C -0.923 176.333 177.300 -0.073 0.000 1.216 160 P CA 0.019 63.153 63.100 0.056 0.000 0.776 160 P CB 0.915 32.420 31.700 -0.325 0.000 0.881 161 R N 1.269 121.721 120.500 -0.081 0.000 2.604 161 R HA 0.614 4.954 4.340 0.000 0.000 0.281 161 R C -1.263 174.915 176.300 -0.203 0.000 1.020 161 R CA -0.997 54.998 56.100 -0.176 0.000 0.899 161 R CB 2.409 32.653 30.300 -0.094 0.000 1.205 161 R HN 0.203 nan 8.270 nan 0.000 0.450 162 V N 3.675 123.451 119.914 -0.231 0.000 2.447 162 V HA 0.431 4.552 4.120 0.000 0.000 0.292 162 V C -1.124 174.767 176.094 -0.339 0.000 1.021 162 V CA -0.778 61.401 62.300 -0.202 0.000 0.850 162 V CB 1.240 33.031 31.823 -0.053 0.000 1.005 162 V HN 0.537 nan 8.190 nan 0.000 0.426 163 F N 4.228 123.786 119.950 -0.654 0.000 2.391 163 F HA 0.569 5.096 4.527 0.000 0.000 0.359 163 F C -0.056 175.399 175.800 -0.576 0.000 1.122 163 F CA -0.874 56.726 58.000 -0.666 0.000 1.120 163 F CB 0.682 38.930 39.000 -1.253 0.000 1.142 163 F HN 0.365 nan 8.300 nan 0.000 0.483 164 Y N 3.541 123.788 120.300 -0.089 0.000 2.320 164 Y HA 0.248 4.798 4.550 0.000 0.000 0.334 164 Y C 0.842 176.770 175.900 0.045 0.000 1.055 164 Y CA -0.642 57.441 58.100 -0.028 0.000 1.143 164 Y CB 1.116 39.553 38.460 -0.037 0.000 1.193 164 Y HN 0.393 nan 8.280 nan 0.000 0.477 165 L N 3.064 124.406 121.223 0.198 0.000 2.612 165 L HA 0.354 4.694 4.340 0.000 0.000 0.230 165 L C 0.549 177.485 176.870 0.110 0.000 1.140 165 L CA 0.490 55.430 54.840 0.166 0.000 0.896 165 L CB -1.754 40.388 42.059 0.139 0.000 1.065 165 L HN 0.781 nan 8.230 nan 0.000 0.447 166 A N -2.267 120.632 122.820 0.131 0.000 2.438 166 A HA 0.605 4.925 4.320 0.000 0.000 0.301 166 A C 0.233 177.836 177.584 0.032 0.000 1.101 166 A CA -0.032 52.040 52.037 0.058 0.000 0.621 166 A CB 0.005 19.019 19.000 0.024 0.000 1.350 166 A HN 0.326 nan 8.150 nan 0.000 0.496 167 G N -0.109 108.682 108.800 -0.016 0.000 2.740 167 G HA2 0.006 3.966 3.960 0.000 0.000 0.250 167 G HA3 0.006 3.966 3.960 0.000 0.000 0.250 167 G C -0.217 174.628 174.900 -0.091 0.000 1.358 167 G CA 0.491 45.556 45.100 -0.058 0.000 0.897 167 G HN 1.970 nan 8.290 nan 0.000 0.567 168 N N 1.702 120.328 118.700 -0.124 0.000 2.904 168 N HA 0.484 5.224 4.740 0.000 0.000 0.257 168 N C -1.849 173.543 175.510 -0.197 0.000 1.363 168 N CA -1.144 51.828 53.050 -0.130 0.000 0.856 168 N CB 1.396 39.830 38.487 -0.087 0.000 1.166 168 N HN 0.500 nan 8.380 nan 0.000 0.499 169 P HA 0.016 nan 4.420 nan 0.000 0.270 169 P C -0.780 176.388 177.300 -0.219 0.000 1.216 169 P CA 0.288 63.123 63.100 -0.442 0.000 0.788 169 P CB 0.787 32.084 31.700 -0.671 0.000 0.883 170 D N 1.568 121.867 120.400 -0.169 0.000 2.400 170 D HA 0.240 4.880 4.640 0.000 0.000 0.272 170 D C -0.174 176.123 176.300 -0.006 0.000 1.220 170 D CA -0.833 53.122 54.000 -0.074 0.000 0.897 170 D CB -0.664 40.095 40.800 -0.069 0.000 1.134 170 D HN 0.027 nan 8.370 nan 0.000 0.507 171 I N 2.574 123.153 120.570 0.015 0.000 2.790 171 I HA -0.312 3.858 4.170 0.000 0.000 0.152 171 I C 1.698 177.902 176.117 0.146 0.000 0.895 171 I CA 0.992 62.338 61.300 0.076 0.000 2.734 171 I CB 0.119 38.144 38.000 0.041 0.000 0.603 171 I HN 0.447 nan 8.210 nan 0.000 0.353 172 E N 4.042 124.355 120.200 0.187 0.000 2.086 172 E HA -0.074 4.276 4.350 0.000 0.000 0.190 172 E C -0.029 176.560 176.600 -0.019 0.000 0.975 172 E CA 0.963 57.424 56.400 0.101 0.000 0.813 172 E CB 0.071 29.837 29.700 0.112 0.000 0.768 172 E HN 0.688 nan 8.360 nan 0.000 0.457 173 H N 0.624 119.759 119.070 0.108 0.000 2.572 173 H HA 0.127 4.684 4.556 0.000 0.000 0.248 173 H C -1.895 173.416 175.328 -0.028 0.000 1.397 173 H CA -2.269 53.813 56.048 0.056 0.000 1.319 173 H CB 0.636 30.441 29.762 0.072 0.000 1.452 173 H HN 0.069 nan 8.280 nan 0.000 0.535 174 P HA -0.134 nan 4.420 nan 0.000 0.237 174 P C 0.919 178.161 177.300 -0.097 0.000 1.178 174 P CA 0.698 63.717 63.100 -0.136 0.000 0.766 174 P CB 0.597 32.082 31.700 -0.357 0.000 0.876 175 E N 0.735 120.901 120.200 -0.056 0.000 2.418 175 E HA -0.085 4.265 4.350 0.000 0.000 0.197 175 E C 0.978 177.569 176.600 -0.014 0.000 1.026 175 E CA 1.268 57.645 56.400 -0.038 0.000 0.862 175 E CB -1.289 28.403 29.700 -0.014 0.000 0.799 175 E HN 0.275 nan 8.360 nan 0.000 0.518 176 T N -2.036 112.518 114.554 0.000 0.000 3.144 176 T HA 0.198 4.548 4.350 0.000 0.000 0.249 176 T C 1.422 176.110 174.700 -0.020 0.000 1.089 176 T CA -0.235 61.863 62.100 -0.003 0.000 0.989 176 T CB 0.067 68.937 68.868 0.004 0.000 0.992 176 T HN -0.051 nan 8.240 nan 0.000 0.540 177 M N 0.651 120.233 119.600 -0.029 0.000 2.492 177 M HA 0.272 4.752 4.480 0.000 0.000 0.255 177 M C 1.946 178.227 176.300 -0.031 0.000 1.139 177 M CA 0.415 55.694 55.300 -0.034 0.000 1.096 177 M CB -0.681 31.894 32.600 -0.042 0.000 1.360 177 M HN 0.347 nan 8.290 nan 0.000 0.480 178 Q N 0.622 120.404 119.800 -0.031 0.000 2.508 178 Q HA -0.076 4.264 4.340 0.000 0.000 0.214 178 Q C 0.192 176.180 176.000 -0.021 0.000 0.979 178 Q CA 0.823 56.610 55.803 -0.027 0.000 0.911 178 Q CB 0.181 28.901 28.738 -0.028 0.000 0.969 178 Q HN 0.595 nan 8.270 nan 0.000 0.504 201 G N -0.502 108.257 108.800 -0.069 0.000 2.325 201 G HA2 0.624 4.584 3.960 0.000 0.000 0.295 201 G HA3 0.624 4.584 3.960 0.000 0.000 0.295 201 G C -0.786 174.066 174.900 -0.081 0.000 1.274 201 G CA -0.025 45.033 45.100 -0.070 0.000 0.857 201 G HN 0.849 nan 8.290 nan 0.000 0.499 202 G N -0.731 108.024 108.800 -0.075 0.000 2.667 202 G HA2 0.756 4.716 3.960 0.000 0.000 0.310 202 G HA3 0.756 4.716 3.960 0.000 0.000 0.310 202 G C 0.497 175.362 174.900 -0.059 0.000 1.259 202 G CA 0.777 45.836 45.100 -0.069 0.000 1.019 202 G HN 1.665 nan 8.290 nan 0.000 0.496 203 S N -1.658 114.023 115.700 -0.031 0.000 2.632 203 S HA 0.234 4.704 4.470 0.000 0.000 0.267 203 S C 1.742 176.343 174.600 0.001 0.000 1.193 203 S CA 0.264 58.478 58.200 0.024 0.000 1.003 203 S CB 0.949 64.185 63.200 0.060 0.000 1.073 203 S HN 1.366 nan 8.310 nan 0.000 0.553 204 V N -1.160 118.786 119.914 0.054 0.000 2.809 204 V HA 0.052 4.173 4.120 0.000 0.000 0.256 204 V C 1.953 178.020 176.094 -0.046 0.000 1.080 204 V CA 1.109 63.424 62.300 0.025 0.000 1.102 204 V CB -1.338 30.588 31.823 0.173 0.000 0.705 204 V HN 0.755 nan 8.190 nan 0.000 0.475 205 L N 1.694 122.941 121.223 0.039 0.000 2.131 205 L HA -0.046 4.294 4.340 0.000 0.000 0.206 205 L C 2.926 179.816 176.870 0.033 0.000 1.087 205 L CA 1.477 56.376 54.840 0.097 0.000 0.767 205 L CB -0.569 41.546 42.059 0.094 0.000 0.917 205 L HN 0.575 nan 8.230 nan 0.000 0.441 206 S N -0.124 115.565 115.700 -0.018 0.000 2.469 206 S HA -0.115 4.356 4.470 0.000 0.000 0.238 206 S C 1.838 176.389 174.600 -0.081 0.000 0.998 206 S CA 0.886 59.070 58.200 -0.027 0.000 0.957 206 S CB -0.819 62.359 63.200 -0.036 0.000 0.764 206 S HN 0.436 nan 8.310 nan 0.000 0.514 207 G N -0.213 108.457 108.800 -0.216 0.000 2.882 207 G HA2 0.325 4.285 3.960 0.000 0.000 0.206 207 G HA3 0.325 4.285 3.960 0.000 0.000 0.206 207 G C -0.027 174.599 174.900 -0.457 0.000 1.155 207 G CA -0.019 44.867 45.100 -0.357 0.000 0.800 207 G HN 0.428 nan 8.290 nan 0.000 0.524 208 F N -0.197 119.715 119.950 -0.064 0.000 2.661 208 F HA 0.602 5.130 4.527 0.000 0.000 0.347 208 F C 0.579 176.384 175.800 0.007 0.000 1.086 208 F CA -1.778 56.160 58.000 -0.103 0.000 1.016 208 F CB 1.382 40.256 39.000 -0.211 0.000 1.368 208 F HN -0.062 nan 8.300 nan 0.000 0.505 209 S N -0.268 115.627 115.700 0.325 0.000 2.525 209 S HA 0.317 4.787 4.470 0.000 0.000 0.290 209 S C 0.673 175.433 174.600 0.266 0.000 1.152 209 S CA -0.697 57.658 58.200 0.258 0.000 1.072 209 S CB 1.551 64.915 63.200 0.272 0.000 1.027 209 S HN 0.746 nan 8.310 nan 0.000 0.500 210 K N 1.234 121.753 120.400 0.197 0.000 2.144 210 K HA -0.341 3.980 4.320 0.000 0.000 0.209 210 K C 1.697 178.420 176.600 0.206 0.000 1.047 210 K CA 2.247 58.636 56.287 0.170 0.000 0.927 210 K CB -0.866 31.709 32.500 0.125 0.000 0.716 210 K HN 0.798 nan 8.250 nan 0.000 0.454 211 H N 0.207 119.357 119.070 0.133 0.000 2.290 211 H HA -0.154 4.402 4.556 0.000 0.000 0.298 211 H C 1.788 177.197 175.328 0.136 0.000 1.087 211 H CA 2.098 58.212 56.048 0.109 0.000 1.291 211 H CB -0.428 29.387 29.762 0.089 0.000 1.369 211 H HN 0.295 nan 8.280 nan 0.000 0.492 212 F N 0.627 120.582 119.950 0.008 0.000 2.043 212 F HA -0.232 4.295 4.527 0.000 0.000 0.297 212 F C 2.140 177.877 175.800 -0.104 0.000 1.121 212 F CA 1.280 59.219 58.000 -0.101 0.000 1.199 212 F CB -0.674 38.288 39.000 -0.062 0.000 0.968 212 F HN 0.164 nan 8.300 nan 0.000 0.478 213 L N 0.276 121.740 121.223 0.401 0.000 2.051 213 L HA -0.280 4.060 4.340 0.000 0.000 0.214 213 L C 2.770 179.831 176.870 0.318 0.000 1.076 213 L CA 2.047 57.134 54.840 0.411 0.000 0.758 213 L CB -2.429 39.791 42.059 0.269 0.000 0.890 213 L HN 0.319 nan 8.230 nan 0.000 0.433 214 A N -0.498 122.401 122.820 0.131 0.000 1.873 214 A HA -0.263 4.058 4.320 0.000 0.000 0.218 214 A C 2.177 179.752 177.584 -0.015 0.000 1.193 214 A CA 1.778 53.847 52.037 0.053 0.000 0.629 214 A CB -0.580 18.416 19.000 -0.007 0.000 0.826 214 A HN 0.566 nan 8.150 nan 0.000 0.447 215 Q N -0.373 119.335 119.800 -0.154 0.000 2.364 215 Q HA -0.060 4.280 4.340 0.000 0.000 0.207 215 Q C 2.229 178.109 176.000 -0.199 0.000 0.970 215 Q CA 1.341 57.011 55.803 -0.222 0.000 0.888 215 Q CB -0.075 28.432 28.738 -0.384 0.000 0.951 215 Q HN 0.685 nan 8.270 nan 0.000 0.469 216 S N 0.111 115.724 115.700 -0.145 0.000 2.355 216 S HA 0.025 4.495 4.470 0.000 0.000 0.216 216 S C 1.119 175.528 174.600 -0.319 0.000 1.037 216 S CA 0.623 58.669 58.200 -0.258 0.000 0.955 216 S CB -0.008 63.036 63.200 -0.259 0.000 0.877 216 S HN 0.289 nan 8.310 nan 0.000 0.488 217 F N 2.033 121.972 119.950 -0.019 0.000 2.732 217 F HA 0.340 4.867 4.527 0.000 0.000 0.303 217 F C 0.328 176.118 175.800 -0.017 0.000 1.110 217 F CA -0.442 57.553 58.000 -0.009 0.000 1.355 217 F CB -1.227 37.778 39.000 0.009 0.000 1.081 217 F HN 0.135 nan 8.300 nan 0.000 0.565 218 N N 0.900 119.658 118.700 0.096 0.000 2.610 218 N HA -0.185 4.555 4.740 0.000 0.000 0.271 218 N C -0.137 175.414 175.510 0.068 0.000 1.146 218 N CA 0.510 53.588 53.050 0.046 0.000 0.711 218 N CB -1.013 37.489 38.487 0.026 0.000 0.883 218 N HN 0.310 nan 8.380 nan 0.000 0.548 219 T N -0.329 114.265 114.554 0.067 0.000 2.787 219 T HA 0.474 4.824 4.350 0.000 0.000 0.297 219 T C -0.950 173.772 174.700 0.037 0.000 1.221 219 T CA -0.723 61.409 62.100 0.053 0.000 1.006 219 T CB 1.162 70.066 68.868 0.060 0.000 1.328 219 T HN 0.451 nan 8.240 nan 0.000 0.509 220 N N 1.387 120.106 118.700 0.031 0.000 2.379 220 N HA 0.302 5.042 4.740 0.000 0.000 0.260 220 N C 0.974 176.508 175.510 0.040 0.000 1.254 220 N CA -0.412 52.657 53.050 0.032 0.000 0.958 220 N CB 0.335 38.838 38.487 0.025 0.000 1.208 220 N HN 0.495 nan 8.380 nan 0.000 0.532 221 E N 0.099 120.329 120.200 0.050 0.000 2.058 221 E HA -0.199 4.152 4.350 0.000 0.000 0.194 221 E C 0.804 177.430 176.600 0.042 0.000 0.997 221 E CA 1.570 58.007 56.400 0.061 0.000 0.801 221 E CB -0.603 29.137 29.700 0.066 0.000 0.746 221 E HN 0.664 nan 8.360 nan 0.000 0.450 222 D N 0.363 120.781 120.400 0.029 0.000 2.182 222 D HA -0.159 4.481 4.640 0.000 0.000 0.193 222 D C 1.928 178.232 176.300 0.007 0.000 0.999 222 D CA 2.305 56.315 54.000 0.017 0.000 0.850 222 D CB -0.797 40.010 40.800 0.011 0.000 0.994 222 D HN 0.117 nan 8.370 nan 0.000 0.450 223 T N -0.070 114.485 114.554 0.003 0.000 2.869 223 T HA -0.132 4.218 4.350 0.000 0.000 0.270 223 T C 1.777 176.462 174.700 -0.025 0.000 1.082 223 T CA 1.239 63.331 62.100 -0.014 0.000 1.123 223 T CB -0.307 68.554 68.868 -0.011 0.000 0.856 223 T HN 0.258 nan 8.240 nan 0.000 0.499 224 A N 1.223 124.044 122.820 0.000 0.000 1.874 224 A HA 0.009 4.329 4.320 0.000 0.000 0.214 224 A C 2.343 179.935 177.584 0.012 0.000 1.189 224 A CA 0.740 52.782 52.037 0.008 0.000 0.615 224 A CB -0.279 18.755 19.000 0.057 0.000 0.830 224 A HN 0.232 nan 8.150 nan 0.000 0.443 225 E N 0.613 120.827 120.200 0.023 0.000 2.118 225 E HA -0.184 4.166 4.350 0.000 0.000 0.195 225 E C 1.833 178.435 176.600 0.002 0.000 0.992 225 E CA 1.044 57.458 56.400 0.023 0.000 0.804 225 E CB -0.155 29.559 29.700 0.024 0.000 0.741 225 E HN 0.457 nan 8.360 nan 0.000 0.458 226 K N 0.466 120.858 120.400 -0.014 0.000 2.057 226 K HA -0.091 4.230 4.320 0.000 0.000 0.207 226 K C 2.396 178.972 176.600 -0.040 0.000 1.049 226 K CA 0.584 56.854 56.287 -0.027 0.000 0.931 226 K CB -0.657 31.822 32.500 -0.035 0.000 0.714 226 K HN 0.235 nan 8.250 nan 0.000 0.440 227 L N 0.711 121.898 121.223 -0.059 0.000 2.187 227 L HA -0.138 4.202 4.340 0.000 0.000 0.213 227 L C 2.200 179.048 176.870 -0.036 0.000 1.100 227 L CA 1.101 55.889 54.840 -0.085 0.000 0.765 227 L CB -0.332 41.628 42.059 -0.166 0.000 0.904 227 L HN 0.142 nan 8.230 nan 0.000 0.437 228 R N -0.460 120.036 120.500 -0.008 0.000 2.310 228 R HA 0.094 4.434 4.340 0.000 0.000 0.202 228 R C 0.510 176.805 176.300 -0.007 0.000 0.933 228 R CA 0.112 56.218 56.100 0.010 0.000 1.054 228 R CB 0.107 30.425 30.300 0.031 0.000 0.985 228 R HN 0.158 nan 8.270 nan 0.000 0.489 229 S N 1.304 116.993 115.700 -0.018 0.000 3.447 229 S HA -0.104 4.366 4.470 0.000 0.000 0.371 229 S C -1.416 173.170 174.600 -0.023 0.000 0.951 229 S CA 0.474 58.659 58.200 -0.025 0.000 1.269 229 S CB -0.565 62.617 63.200 -0.031 0.000 0.919 229 S HN 0.410 nan 8.310 nan 0.000 0.516 230 P HA 0.006 nan 4.420 nan 0.000 0.214 230 P C -0.076 177.213 177.300 -0.018 0.000 1.162 230 P CA 1.150 64.242 63.100 -0.013 0.000 0.874 230 P CB 0.050 31.748 31.700 -0.004 0.000 0.784 231 D N 0.853 121.243 120.400 -0.018 0.000 2.477 231 D HA 0.369 5.009 4.640 0.000 0.000 0.239 231 D C -0.692 175.594 176.300 -0.024 0.000 1.102 231 D CA 0.258 54.246 54.000 -0.019 0.000 0.901 231 D CB 0.092 40.883 40.800 -0.015 0.000 1.026 231 D HN 0.023 nan 8.370 nan 0.000 0.515 232 D N 1.743 122.126 120.400 -0.029 0.000 2.362 232 D HA -0.035 4.605 4.640 0.000 0.000 0.228 232 D C -0.617 175.658 176.300 -0.041 0.000 1.326 232 D CA -0.390 53.590 54.000 -0.033 0.000 0.927 232 D CB 0.465 41.243 40.800 -0.036 0.000 1.501 232 D HN 0.320 nan 8.370 nan 0.000 0.519 233 E N 1.902 122.080 120.200 -0.037 0.000 2.354 233 E HA 0.279 4.629 4.350 0.000 0.000 0.252 233 E C 0.324 176.899 176.600 -0.043 0.000 1.330 233 E CA -0.454 55.920 56.400 -0.042 0.000 1.658 233 E CB 0.330 30.009 29.700 -0.035 0.000 1.460 233 E HN 0.193 nan 8.360 nan 0.000 0.435 234 R N 1.575 122.047 120.500 -0.045 0.000 2.507 234 R HA 0.091 4.431 4.340 0.000 0.000 0.298 234 R C -0.151 176.116 176.300 -0.055 0.000 0.999 234 R CA -0.474 55.602 56.100 -0.040 0.000 1.082 234 R CB 0.097 30.380 30.300 -0.027 0.000 1.246 234 R HN 0.056 nan 8.270 nan 0.000 0.553 235 K N 0.652 121.005 120.400 -0.079 0.000 1.970 235 K HA -0.253 4.067 4.320 0.000 0.000 0.407 235 K C 0.920 177.436 176.600 -0.141 0.000 1.724 235 K CA 1.540 57.758 56.287 -0.116 0.000 0.807 235 K CB -0.801 31.640 32.500 -0.098 0.000 1.153 235 K HN 0.250 nan 8.250 nan 0.000 0.789 236 Q N 1.052 120.749 119.800 -0.171 0.000 2.403 236 Q HA 0.169 4.509 4.340 0.000 0.000 0.203 236 Q C 0.758 176.818 176.000 0.099 0.000 0.932 236 Q CA 0.984 56.713 55.803 -0.123 0.000 0.945 236 Q CB 0.113 28.733 28.738 -0.197 0.000 1.045 236 Q HN 0.549 nan 8.270 nan 0.000 0.511 237 I N 2.171 122.751 120.570 0.016 0.000 2.448 237 I HA 0.276 4.446 4.170 0.000 0.000 0.281 237 I C -0.254 175.885 176.117 0.036 0.000 1.027 237 I CA -1.263 60.062 61.300 0.042 0.000 1.111 237 I CB 1.932 39.910 38.000 -0.036 0.000 1.236 237 I HN -0.147 nan 8.210 nan 0.000 0.452 238 V N 1.738 121.693 119.914 0.067 0.000 3.096 238 V HA 0.652 4.772 4.120 0.000 0.000 0.319 238 V C 0.086 176.224 176.094 0.074 0.000 1.082 238 V CA -0.327 62.002 62.300 0.049 0.000 1.022 238 V CB 1.741 33.584 31.823 0.034 0.000 1.103 238 V HN 0.636 nan 8.190 nan 0.000 0.455 239 T N 2.134 116.721 114.554 0.056 0.000 2.788 239 T HA 0.463 4.813 4.350 0.000 0.000 0.296 239 T C -0.282 174.461 174.700 0.070 0.000 1.009 239 T CA -0.195 61.948 62.100 0.071 0.000 0.949 239 T CB 0.959 69.854 68.868 0.045 0.000 0.946 239 T HN 0.652 nan 8.240 nan 0.000 0.453 240 V N 5.101 125.083 119.914 0.112 0.000 2.338 240 V HA 0.117 4.237 4.120 0.000 0.000 0.255 240 V C 0.839 176.979 176.094 0.077 0.000 1.082 240 V CA -0.550 61.796 62.300 0.077 0.000 0.951 240 V CB -0.354 31.508 31.823 0.065 0.000 1.102 240 V HN 0.825 nan 8.190 nan 0.000 0.489 241 E N 3.521 123.747 120.200 0.044 0.000 2.415 241 E HA 0.295 4.645 4.350 0.000 0.000 0.263 241 E C 1.362 177.984 176.600 0.037 0.000 0.995 241 E CA 0.769 57.192 56.400 0.039 0.000 0.915 241 E CB 0.611 30.325 29.700 0.022 0.000 0.951 241 E HN 0.919 nan 8.360 nan 0.000 0.449 242 G N 2.636 111.463 108.800 0.046 0.000 2.253 242 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 242 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 242 G C 0.630 175.568 174.900 0.064 0.000 0.998 242 G CA 0.125 45.251 45.100 0.043 0.000 0.621 242 G HN 1.269 nan 8.290 nan 0.000 0.524 243 G N -0.768 108.088 108.800 0.094 0.000 2.880 243 G HA2 0.145 4.105 3.960 0.000 0.000 0.686 243 G HA3 0.145 4.105 3.960 0.000 0.000 0.686 243 G C -0.147 174.777 174.900 0.041 0.000 1.505 243 G CA -0.123 45.074 45.100 0.163 0.000 1.057 243 G HN 1.375 nan 8.290 nan 0.000 0.599 244 L N 1.909 123.064 121.223 -0.112 0.000 2.584 244 L HA 0.251 4.592 4.340 0.000 0.000 0.272 244 L C 2.157 179.001 176.870 -0.044 0.000 1.195 244 L CA 1.309 56.023 54.840 -0.210 0.000 0.920 244 L CB 0.886 42.634 42.059 -0.520 0.000 1.173 244 L HN 1.059 nan 8.230 nan 0.000 0.489 245 S N 1.654 117.338 115.700 -0.026 0.000 2.461 245 S HA -0.051 4.419 4.470 0.000 0.000 0.228 245 S C 1.155 175.782 174.600 0.044 0.000 1.005 245 S CA 0.308 58.520 58.200 0.022 0.000 0.942 245 S CB -0.204 63.007 63.200 0.018 0.000 0.776 245 S HN 0.359 nan 8.310 nan 0.000 0.514 246 V N 1.800 121.730 119.914 0.027 0.000 3.515 246 V HA 0.104 4.224 4.120 0.000 0.000 0.298 246 V C 1.150 177.316 176.094 0.120 0.000 1.206 246 V CA 0.555 62.900 62.300 0.075 0.000 1.253 246 V CB -1.425 30.421 31.823 0.037 0.000 1.035 246 V HN 0.386 nan 8.190 nan 0.000 0.428 247 I N -0.434 120.212 120.570 0.127 0.000 3.341 247 I HA 0.219 4.390 4.170 0.000 0.000 0.243 247 I C 1.111 177.307 176.117 0.132 0.000 1.094 247 I CA 1.059 62.467 61.300 0.181 0.000 1.507 247 I CB 0.221 38.345 38.000 0.207 0.000 1.441 247 I HN 0.545 nan 8.210 nan 0.000 0.465 326 I N 0.306 120.728 120.570 -0.247 0.000 2.916 326 I HA 0.073 4.243 4.170 0.000 0.000 0.267 326 I C 1.110 176.763 176.117 -0.773 0.000 1.263 326 I CA 0.927 61.947 61.300 -0.466 0.000 1.471 326 I CB -0.533 37.233 38.000 -0.390 0.000 1.089 326 I HN 0.086 nan 8.210 nan 0.000 0.468 327 c N 0.290 118.613 118.600 -0.461 0.000 2.697 327 c HA 0.158 4.728 4.570 0.000 0.000 0.267 327 c C 2.239 176.158 174.090 -0.284 0.000 1.278 327 c CA 0.664 56.757 56.329 -0.393 0.000 1.708 327 c CB -1.232 41.161 42.510 -0.195 0.000 1.860 327 c HN 0.730 nan 8.230 nan 0.000 0.589 328 T N 0.496 114.890 114.554 -0.266 0.000 3.447 328 T HA 0.221 4.571 4.350 0.000 0.000 0.218 328 T C 0.674 175.277 174.700 -0.163 0.000 0.972 328 T CA -0.037 61.960 62.100 -0.172 0.000 1.264 328 T CB -0.478 68.321 68.868 -0.115 0.000 1.284 328 T HN 0.437 nan 8.240 nan 0.000 0.361 329 M N 2.463 121.976 119.600 -0.145 0.000 2.166 329 M HA -0.006 4.474 4.480 0.000 0.000 0.468 329 M C -0.237 176.011 176.300 -0.086 0.000 1.270 329 M CA 0.513 55.753 55.300 -0.101 0.000 0.685 329 M CB -0.475 32.065 32.600 -0.100 0.000 1.934 329 M HN 0.111 nan 8.290 nan 0.000 0.548 330 K N 3.522 123.909 120.400 -0.022 0.000 2.472 330 K HA 0.078 4.398 4.320 0.000 0.000 0.280 330 K C 0.086 176.711 176.600 0.043 0.000 1.028 330 K CA 0.161 56.466 56.287 0.031 0.000 1.045 330 K CB 0.355 32.915 32.500 0.100 0.000 0.902 330 K HN 0.736 nan 8.250 nan 0.000 0.478 331 L N 4.955 126.181 121.223 0.005 0.000 2.791 331 L HA 0.161 4.501 4.340 0.000 0.000 0.239 331 L C 0.232 177.203 176.870 0.168 0.000 1.203 331 L CA -0.214 54.641 54.840 0.026 0.000 1.002 331 L CB -0.485 41.486 42.059 -0.147 0.000 1.295 331 L HN 0.770 nan 8.230 nan 0.000 0.504 332 H N -2.568 116.547 119.070 0.074 0.000 2.904 332 H HA 0.656 5.212 4.556 0.000 0.000 0.290 332 H C -1.476 173.895 175.328 0.071 0.000 1.437 332 H CA -1.095 55.004 56.048 0.084 0.000 1.147 332 H CB 1.695 31.524 29.762 0.111 0.000 1.824 332 H HN -0.127 nan 8.280 nan 0.000 0.505 333 E N 1.203 121.373 120.200 -0.049 0.000 2.537 333 E HA 0.182 4.532 4.350 0.000 0.000 0.301 333 E C -1.956 174.573 176.600 -0.118 0.000 0.990 333 E CA -0.590 55.733 56.400 -0.129 0.000 0.828 333 E CB 1.670 31.366 29.700 -0.006 0.000 1.243 333 E HN 0.672 nan 8.360 nan 0.000 0.414 334 N N 3.502 122.118 118.700 -0.139 0.000 2.497 334 N HA 0.196 4.936 4.740 0.000 0.000 0.268 334 N C 0.354 175.833 175.510 -0.051 0.000 1.171 334 N CA 0.341 53.338 53.050 -0.089 0.000 0.948 334 N CB 0.578 39.019 38.487 -0.078 0.000 1.069 334 N HN 0.672 nan 8.380 nan 0.000 0.460 335 I N 2.498 123.034 120.570 -0.057 0.000 4.082 335 I HA 0.263 4.433 4.170 0.000 0.000 0.337 335 I C 1.097 177.202 176.117 -0.020 0.000 1.352 335 I CA 0.084 61.367 61.300 -0.028 0.000 1.097 335 I CB 0.099 38.079 38.000 -0.034 0.000 1.048 335 I HN 0.666 nan 8.210 nan 0.000 0.393 336 A N 0.645 123.414 122.820 -0.084 0.000 1.984 336 A HA 0.177 4.497 4.320 0.000 0.000 0.214 336 A C 0.992 178.611 177.584 0.058 0.000 1.173 336 A CA 0.061 52.049 52.037 -0.081 0.000 0.673 336 A CB -0.025 18.860 19.000 -0.193 0.000 0.830 336 A HN 0.196 nan 8.150 nan 0.000 0.453 337 R N 0.592 121.107 120.500 0.026 0.000 2.483 337 R HA 0.068 4.408 4.340 0.000 0.000 0.329 337 R C -2.026 174.308 176.300 0.057 0.000 0.961 337 R CA -1.619 54.502 56.100 0.035 0.000 1.041 337 R CB -0.542 29.763 30.300 0.009 0.000 0.930 337 R HN 0.193 nan 8.270 nan 0.000 0.413 338 P HA -0.114 nan 4.420 nan 0.000 0.224 338 P C 0.725 178.039 177.300 0.023 0.000 1.142 338 P CA 1.086 64.230 63.100 0.073 0.000 0.778 338 P CB 0.331 32.075 31.700 0.074 0.000 0.764 339 S N -0.299 115.406 115.700 0.009 0.000 2.348 339 S HA -0.123 4.347 4.470 0.000 0.000 0.221 339 S C 1.498 176.091 174.600 -0.013 0.000 1.033 339 S CA 1.141 59.333 58.200 -0.012 0.000 1.010 339 S CB -0.563 62.630 63.200 -0.011 0.000 0.891 339 S HN 0.269 nan 8.310 nan 0.000 0.442 340 R N 1.574 122.074 120.500 0.001 0.000 2.541 340 R HA 0.345 4.686 4.340 0.000 0.000 0.245 340 R C 0.375 176.676 176.300 0.002 0.000 1.154 340 R CA -0.269 55.830 56.100 -0.003 0.000 1.179 340 R CB -0.299 30.004 30.300 0.004 0.000 1.189 340 R HN 0.315 nan 8.270 nan 0.000 0.526 341 A N 0.676 123.499 122.820 0.005 0.000 2.448 341 A HA 0.018 4.338 4.320 0.000 0.000 0.239 341 A C 0.341 177.901 177.584 -0.040 0.000 1.080 341 A CA 0.087 52.133 52.037 0.014 0.000 0.779 341 A CB 0.342 19.371 19.000 0.048 0.000 1.026 341 A HN 0.299 nan 8.150 nan 0.000 0.499 342 D N -1.286 119.079 120.400 -0.057 0.000 2.510 342 D HA 0.194 4.834 4.640 0.000 0.000 0.234 342 D C -1.202 174.839 176.300 -0.431 0.000 1.178 342 D CA 0.665 54.542 54.000 -0.206 0.000 0.816 342 D CB 0.678 41.395 40.800 -0.139 0.000 1.143 342 D HN 0.342 nan 8.370 nan 0.000 0.526 343 F N 1.337 121.240 119.950 -0.078 0.000 3.256 343 F HA 0.167 4.694 4.527 0.000 0.000 0.406 343 F C -0.963 174.754 175.800 -0.138 0.000 1.157 343 F CA -1.113 56.806 58.000 -0.135 0.000 1.278 343 F CB 0.470 39.320 39.000 -0.250 0.000 2.424 343 F HN -0.214 nan 8.300 nan 0.000 0.675 344 Y N 2.775 123.060 120.300 -0.025 0.000 2.335 344 Y HA 0.638 5.188 4.550 0.000 0.000 0.323 344 Y C -0.293 175.556 175.900 -0.085 0.000 1.224 344 Y CA -0.470 57.584 58.100 -0.077 0.000 1.241 344 Y CB 1.034 39.461 38.460 -0.055 0.000 1.235 344 Y HN 0.422 nan 8.280 nan 0.000 0.492 345 N N 6.777 125.029 118.700 -0.746 0.000 2.752 345 N HA 0.157 4.897 4.740 0.000 0.000 0.268 345 N C -2.533 172.575 175.510 -0.670 0.000 1.190 345 N CA -1.493 51.287 53.050 -0.450 0.000 0.897 345 N CB 2.069 40.350 38.487 -0.344 0.000 1.515 345 N HN 0.382 nan 8.380 nan 0.000 0.567 346 P HA -0.178 nan 4.420 nan 0.000 0.218 346 P C 0.419 177.775 177.300 0.093 0.000 1.150 346 P CA 1.465 64.591 63.100 0.045 0.000 0.841 346 P CB 0.527 32.366 31.700 0.230 0.000 0.784 347 K N -1.697 118.683 120.400 -0.034 0.000 2.367 347 K HA 0.286 4.607 4.320 0.000 0.000 0.194 347 K C 1.805 178.346 176.600 -0.099 0.000 1.027 347 K CA 0.461 56.754 56.287 0.010 0.000 1.075 347 K CB 0.403 32.896 32.500 -0.010 0.000 0.845 347 K HN 0.079 nan 8.250 nan 0.000 0.529 348 A N 0.899 123.504 122.820 -0.358 0.000 2.083 348 A HA 0.606 4.927 4.320 0.000 0.000 0.209 348 A C 0.747 177.766 177.584 -0.943 0.000 1.969 348 A CA 0.761 52.514 52.037 -0.473 0.000 0.933 348 A CB 0.455 19.214 19.000 -0.402 0.000 1.304 348 A HN 0.268 nan 8.150 nan 0.000 0.621 349 G N -1.003 107.122 108.800 -1.125 0.000 2.341 349 G HA2 0.456 4.416 3.960 0.000 0.000 0.293 349 G HA3 0.456 4.416 3.960 0.000 0.000 0.293 349 G C -1.106 173.318 174.900 -0.794 0.000 1.298 349 G CA -0.298 44.031 45.100 -1.284 0.000 0.868 349 G HN 0.950 nan 8.290 nan 0.000 0.540 350 R N -1.178 119.012 120.500 -0.518 0.000 2.828 350 R HA 0.865 5.205 4.340 0.000 0.000 0.264 350 R C -1.035 175.117 176.300 -0.247 0.000 1.022 350 R CA -1.030 54.919 56.100 -0.252 0.000 1.021 350 R CB 1.808 32.112 30.300 0.007 0.000 1.163 350 R HN 0.436 nan 8.270 nan 0.000 0.494 351 I N 1.967 122.464 120.570 -0.121 0.000 2.521 351 I HA 0.167 4.337 4.170 0.000 0.000 0.277 351 I C -0.799 175.316 176.117 -0.003 0.000 1.054 351 I CA -0.599 60.640 61.300 -0.102 0.000 1.117 351 I CB 2.105 40.052 38.000 -0.087 0.000 1.217 351 I HN 0.631 nan 8.210 nan 0.000 0.469 352 S N 3.632 119.332 115.700 0.000 0.000 2.439 352 S HA 0.379 4.849 4.470 0.000 0.000 0.282 352 S C 0.184 174.816 174.600 0.054 0.000 1.170 352 S CA -0.317 57.915 58.200 0.053 0.000 1.054 352 S CB 0.950 64.223 63.200 0.122 0.000 0.956 352 S HN 0.462 nan 8.310 nan 0.000 0.490 353 T N 3.717 118.296 114.554 0.043 0.000 2.824 353 T HA 0.474 4.824 4.350 0.000 0.000 0.280 353 T C -0.683 174.040 174.700 0.038 0.000 0.995 353 T CA -0.455 61.672 62.100 0.045 0.000 1.009 353 T CB 0.927 69.827 68.868 0.052 0.000 0.955 353 T HN 0.343 nan 8.240 nan 0.000 0.452 354 L N 5.098 126.346 121.223 0.042 0.000 2.433 354 L HA 0.449 4.789 4.340 0.000 0.000 0.256 354 L C -0.268 176.643 176.870 0.070 0.000 1.063 354 L CA -0.550 54.318 54.840 0.047 0.000 0.922 354 L CB -0.233 41.848 42.059 0.037 0.000 1.238 354 L HN 0.716 nan 8.230 nan 0.000 0.466 355 N N 0.053 118.798 118.700 0.075 0.000 2.681 355 N HA 0.354 5.095 4.740 0.000 0.000 0.311 355 N C 0.857 176.442 175.510 0.125 0.000 1.303 355 N CA -0.111 53.002 53.050 0.106 0.000 0.926 355 N CB 0.108 38.649 38.487 0.090 0.000 1.136 355 N HN 0.205 nan 8.380 nan 0.000 0.592 356 S N -1.363 114.443 115.700 0.177 0.000 2.555 356 S HA 0.012 4.482 4.470 0.000 0.000 0.230 356 S C 1.052 175.717 174.600 0.109 0.000 0.978 356 S CA 0.246 58.548 58.200 0.169 0.000 0.934 356 S CB -0.597 62.768 63.200 0.274 0.000 0.766 356 S HN 0.417 nan 8.310 nan 0.000 0.533 357 L N 2.265 123.545 121.223 0.094 0.000 2.627 357 L HA 0.248 4.588 4.340 0.000 0.000 0.233 357 L C 1.977 178.872 176.870 0.041 0.000 1.144 357 L CA 1.138 56.014 54.840 0.060 0.000 0.892 357 L CB -0.464 41.625 42.059 0.049 0.000 1.039 357 L HN 0.714 nan 8.230 nan 0.000 0.442 358 T N -5.631 108.951 114.554 0.047 0.000 3.046 358 T HA 0.309 4.659 4.350 0.000 0.000 0.270 358 T C 0.138 174.864 174.700 0.044 0.000 0.920 358 T CA -0.136 61.986 62.100 0.036 0.000 0.874 358 T CB 0.264 69.150 68.868 0.030 0.000 1.214 358 T HN -0.077 nan 8.240 nan 0.000 0.536 359 L N 2.029 123.287 121.223 0.059 0.000 2.534 359 L HA 0.539 4.880 4.340 0.000 0.000 0.259 359 L C -2.442 174.467 176.870 0.064 0.000 1.108 359 L CA -1.921 52.960 54.840 0.069 0.000 0.905 359 L CB 1.960 44.074 42.059 0.093 0.000 1.138 359 L HN -0.253 nan 8.230 nan 0.000 0.475 360 P HA -0.214 nan 4.420 nan 0.000 0.216 360 P C 1.579 178.860 177.300 -0.032 0.000 1.154 360 P CA 2.085 65.182 63.100 -0.006 0.000 0.865 360 P CB 0.298 31.983 31.700 -0.024 0.000 0.789 361 A N -0.127 122.691 122.820 -0.003 0.000 1.896 361 A HA -0.267 4.053 4.320 0.000 0.000 0.220 361 A C 2.146 179.699 177.584 -0.051 0.000 1.206 361 A CA 2.154 54.181 52.037 -0.017 0.000 0.647 361 A CB -1.902 17.189 19.000 0.151 0.000 0.828 361 A HN 0.163 nan 8.150 nan 0.000 0.455 362 L N -1.301 119.997 121.223 0.125 0.000 2.270 362 L HA -0.236 4.104 4.340 0.000 0.000 0.217 362 L C 2.627 179.548 176.870 0.085 0.000 1.107 362 L CA 1.709 56.671 54.840 0.204 0.000 0.772 362 L CB -0.523 41.672 42.059 0.227 0.000 0.902 362 L HN 0.493 nan 8.230 nan 0.000 0.439 363 R N 0.265 120.708 120.500 -0.096 0.000 2.280 363 R HA -0.130 4.210 4.340 0.000 0.000 0.207 363 R C 1.774 177.891 176.300 -0.305 0.000 1.043 363 R CA 0.846 56.730 56.100 -0.360 0.000 1.006 363 R CB 0.132 30.171 30.300 -0.434 0.000 0.885 363 R HN 0.486 nan 8.270 nan 0.000 0.467 364 Q N -1.621 117.962 119.800 -0.361 0.000 2.281 364 Q HA 0.101 4.441 4.340 0.000 0.000 0.215 364 Q C -0.037 175.711 176.000 -0.419 0.000 0.867 364 Q CA 0.194 55.727 55.803 -0.450 0.000 0.940 364 Q CB 0.703 28.989 28.738 -0.753 0.000 1.111 364 Q HN 0.257 nan 8.270 nan 0.000 0.513 365 F N -0.745 119.282 119.950 0.128 0.000 2.746 365 F HA 0.362 4.889 4.527 0.000 0.000 0.320 365 F C 1.103 177.017 175.800 0.189 0.000 1.097 365 F CA -0.306 57.751 58.000 0.095 0.000 1.195 365 F CB 0.584 39.614 39.000 0.049 0.000 1.056 365 F HN -0.021 nan 8.300 nan 0.000 0.562 366 G N 2.268 111.286 108.800 0.363 0.000 2.393 366 G HA2 -0.265 3.695 3.960 0.000 0.000 0.299 366 G HA3 -0.265 3.695 3.960 0.000 0.000 0.299 366 G C -0.445 174.607 174.900 0.254 0.000 0.990 366 G CA 0.318 45.594 45.100 0.292 0.000 1.118 366 G HN 0.353 nan 8.290 nan 0.000 0.513 367 L N -0.360 121.032 121.223 0.282 0.000 2.472 367 L HA 0.763 5.103 4.340 0.000 0.000 0.260 367 L C 0.139 177.150 176.870 0.235 0.000 0.963 367 L CA -0.417 54.568 54.840 0.241 0.000 0.829 367 L CB 2.540 44.733 42.059 0.223 0.000 1.348 367 L HN 0.554 nan 8.230 nan 0.000 0.408 368 S N 1.095 116.916 115.700 0.201 0.000 2.638 368 S HA 0.992 5.462 4.470 0.000 0.000 0.274 368 S C -0.995 173.678 174.600 0.121 0.000 1.157 368 S CA -0.394 57.901 58.200 0.159 0.000 0.826 368 S CB 2.553 65.838 63.200 0.140 0.000 1.139 368 S HN 0.902 nan 8.310 nan 0.000 0.474 369 A N 0.213 123.071 122.820 0.064 0.000 2.564 369 A HA 0.896 5.216 4.320 0.000 0.000 0.288 369 A C -1.570 176.006 177.584 -0.014 0.000 1.164 369 A CA -0.805 51.220 52.037 -0.020 0.000 0.712 369 A CB 1.631 20.568 19.000 -0.106 0.000 1.303 369 A HN 0.806 nan 8.150 nan 0.000 0.418 370 Q N -0.477 119.292 119.800 -0.052 0.000 2.340 370 Q HA 0.378 4.718 4.340 0.000 0.000 0.276 370 Q C -2.125 173.870 176.000 -0.009 0.000 1.048 370 Q CA -0.415 55.381 55.803 -0.011 0.000 0.832 370 Q CB 2.941 31.682 28.738 0.006 0.000 1.373 370 Q HN 0.751 nan 8.270 nan 0.000 0.409 371 Y N 1.582 121.793 120.300 -0.148 0.000 2.335 371 Y HA 0.615 5.165 4.550 0.000 0.000 0.338 371 Y C -1.200 174.558 175.900 -0.236 0.000 0.977 371 Y CA -0.874 57.116 58.100 -0.183 0.000 1.114 371 Y CB 1.148 39.545 38.460 -0.105 0.000 1.182 371 Y HN 0.372 nan 8.280 nan 0.000 0.463 372 V N 7.063 126.543 119.914 -0.724 0.000 2.531 372 V HA 0.420 4.540 4.120 0.000 0.000 0.301 372 V C -0.960 174.686 176.094 -0.747 0.000 1.034 372 V CA -0.852 60.980 62.300 -0.780 0.000 0.865 372 V CB 1.504 32.738 31.823 -0.981 0.000 0.995 372 V HN 0.578 nan 8.190 nan 0.000 0.424 373 V N 6.171 125.743 119.914 -0.570 0.000 2.487 373 V HA 0.552 4.673 4.120 0.000 0.000 0.298 373 V C -0.427 175.525 176.094 -0.238 0.000 1.028 373 V CA -0.491 61.607 62.300 -0.335 0.000 0.860 373 V CB 1.830 33.499 31.823 -0.257 0.000 0.991 373 V HN 0.660 nan 8.190 nan 0.000 0.427 374 L N 5.216 126.399 121.223 -0.065 0.000 2.356 374 L HA 0.574 4.915 4.340 0.000 0.000 0.277 374 L C -0.401 176.542 176.870 0.121 0.000 0.996 374 L CA -0.502 54.297 54.840 -0.068 0.000 0.822 374 L CB 1.555 43.627 42.059 0.022 0.000 1.256 374 L HN 0.565 nan 8.230 nan 0.000 0.413 375 Y N 1.040 121.288 120.300 -0.086 0.000 2.262 375 Y HA 0.209 4.759 4.550 0.000 0.000 0.368 375 Y C 0.967 176.842 175.900 -0.041 0.000 1.352 375 Y CA -1.178 56.883 58.100 -0.066 0.000 1.760 375 Y CB 0.475 38.882 38.460 -0.087 0.000 1.627 375 Y HN 0.475 nan 8.280 nan 0.000 0.606 376 R N 2.171 122.761 120.500 0.151 0.000 2.770 376 R HA -0.178 4.162 4.340 0.000 0.000 0.361 376 R C -0.155 176.179 176.300 0.056 0.000 0.860 376 R CA 0.637 56.779 56.100 0.069 0.000 1.071 376 R CB -0.760 29.562 30.300 0.037 0.000 0.907 376 R HN 0.738 nan 8.270 nan 0.000 0.403 377 N N 0.925 119.649 118.700 0.041 0.000 2.828 377 N HA -0.154 4.586 4.740 0.000 0.000 0.248 377 N C 0.223 175.738 175.510 0.009 0.000 1.044 377 N CA 1.274 54.337 53.050 0.023 0.000 0.851 377 N CB -1.154 37.342 38.487 0.015 0.000 1.136 377 N HN 0.761 nan 8.380 nan 0.000 0.572 378 G N 0.514 109.318 108.800 0.007 0.000 2.559 378 G HA2 0.399 4.359 3.960 0.000 0.000 0.235 378 G HA3 0.399 4.359 3.960 0.000 0.000 0.235 378 G C 0.185 175.060 174.900 -0.042 0.000 1.266 378 G CA 0.013 45.082 45.100 -0.050 0.000 0.847 378 G HN 0.308 nan 8.290 nan 0.000 0.583 379 I N 0.500 121.026 120.570 -0.073 0.000 2.533 379 I HA 0.142 4.312 4.170 0.000 0.000 0.290 379 I C -1.329 174.758 176.117 -0.051 0.000 1.056 379 I CA -0.842 60.439 61.300 -0.031 0.000 1.057 379 I CB 2.485 40.471 38.000 -0.024 0.000 1.240 379 I HN 0.435 nan 8.210 nan 0.000 0.423 380 Y N 6.575 126.795 120.300 -0.134 0.000 2.804 380 Y HA 0.273 4.823 4.550 0.000 0.000 0.330 380 Y C 0.767 176.564 175.900 -0.172 0.000 1.092 380 Y CA -1.393 56.571 58.100 -0.227 0.000 1.315 380 Y CB 0.147 38.500 38.460 -0.177 0.000 1.188 380 Y HN 0.658 nan 8.280 nan 0.000 0.512 381 S N 4.734 120.463 115.700 0.048 0.000 2.536 381 S HA -0.005 4.465 4.470 0.000 0.000 0.290 381 S C -2.628 172.080 174.600 0.179 0.000 1.302 381 S CA -1.079 57.152 58.200 0.052 0.000 1.037 381 S CB -0.070 63.099 63.200 -0.051 0.000 0.804 381 S HN 0.512 nan 8.310 nan 0.000 0.506 382 P HA 0.031 nan 4.420 nan 0.000 0.255 382 P C -0.121 177.374 177.300 0.325 0.000 1.161 382 P CA 0.958 64.195 63.100 0.229 0.000 0.768 382 P CB -0.111 31.677 31.700 0.147 0.000 0.746 383 H N 1.860 120.981 119.070 0.084 0.000 2.960 383 H HA 0.740 5.296 4.556 0.000 0.000 0.338 383 H C -1.276 174.153 175.328 0.167 0.000 1.261 383 H CA -1.088 54.991 56.048 0.052 0.000 1.136 383 H CB 1.086 30.833 29.762 -0.024 0.000 1.875 383 H HN 0.532 nan 8.280 nan 0.000 0.550 384 W N 0.429 121.718 121.300 -0.019 0.000 3.296 384 W HA 0.530 5.190 4.660 0.000 0.000 0.314 384 W C -2.081 174.431 176.519 -0.010 0.000 1.238 384 W CA -0.803 56.494 57.345 -0.080 0.000 1.193 384 W CB 0.487 29.933 29.460 -0.023 0.000 1.383 384 W HN 0.466 nan 8.180 nan 0.000 0.545 385 N N 2.470 121.267 118.700 0.162 0.000 2.458 385 N HA 0.267 5.007 4.740 0.000 0.000 0.270 385 N C 0.638 176.292 175.510 0.241 0.000 1.102 385 N CA -0.445 52.658 53.050 0.089 0.000 0.967 385 N CB 1.279 39.799 38.487 0.055 0.000 1.078 385 N HN 0.441 nan 8.380 nan 0.000 0.471 386 L N 1.919 123.228 121.223 0.144 0.000 2.093 386 L HA -0.057 4.283 4.340 0.000 0.000 0.208 386 L C 0.477 177.417 176.870 0.116 0.000 1.085 386 L CA 1.286 56.257 54.840 0.217 0.000 0.755 386 L CB -0.656 41.471 42.059 0.115 0.000 0.904 386 L HN 0.761 nan 8.230 nan 0.000 0.435 387 N N -1.046 117.670 118.700 0.027 0.000 2.732 387 N HA 0.579 5.319 4.740 0.000 0.000 0.235 387 N C -0.815 174.712 175.510 0.028 0.000 1.466 387 N CA -0.000 53.061 53.050 0.018 0.000 0.751 387 N CB 1.221 39.700 38.487 -0.014 0.000 1.317 387 N HN 0.038 nan 8.380 nan 0.000 0.525 388 A N 1.315 124.167 122.820 0.052 0.000 2.319 388 A HA 0.200 4.520 4.320 0.000 0.000 0.298 388 A C -1.512 176.094 177.584 0.036 0.000 1.003 388 A CA -0.924 51.157 52.037 0.074 0.000 0.901 388 A CB 0.342 19.397 19.000 0.091 0.000 1.042 388 A HN 0.417 nan 8.150 nan 0.000 0.352 389 N N 1.115 119.824 118.700 0.015 0.000 2.453 389 N HA 0.480 5.220 4.740 0.000 0.000 0.253 389 N C 0.134 175.641 175.510 -0.005 0.000 1.252 389 N CA 0.461 53.491 53.050 -0.033 0.000 0.917 389 N CB 0.985 39.435 38.487 -0.060 0.000 1.117 389 N HN 0.632 nan 8.380 nan 0.000 0.442 390 S N 0.041 115.723 115.700 -0.031 0.000 2.568 390 S HA 0.627 5.097 4.470 0.000 0.000 0.302 390 S C -0.458 174.138 174.600 -0.007 0.000 1.082 390 S CA -0.773 57.432 58.200 0.008 0.000 1.009 390 S CB 1.932 65.133 63.200 0.003 0.000 1.069 390 S HN 0.222 nan 8.310 nan 0.000 0.500 391 V N 2.938 122.889 119.914 0.060 0.000 2.488 391 V HA 0.423 4.543 4.120 0.000 0.000 0.293 391 V C -0.761 175.415 176.094 0.138 0.000 1.027 391 V CA -0.435 61.894 62.300 0.048 0.000 0.862 391 V CB 1.179 33.021 31.823 0.032 0.000 1.008 391 V HN 0.794 nan 8.190 nan 0.000 0.428 392 I N 4.823 125.427 120.570 0.057 0.000 2.385 392 I HA 0.446 4.616 4.170 0.000 0.000 0.294 392 I C -1.056 175.154 176.117 0.154 0.000 0.988 392 I CA -0.702 60.666 61.300 0.113 0.000 1.265 392 I CB 1.445 39.413 38.000 -0.052 0.000 1.388 392 I HN 0.636 nan 8.210 nan 0.000 0.480 393 Y N 6.283 126.645 120.300 0.103 0.000 2.327 393 Y HA 0.442 4.992 4.550 0.000 0.000 0.325 393 Y C -0.872 175.122 175.900 0.157 0.000 0.999 393 Y CA -0.858 57.294 58.100 0.087 0.000 1.195 393 Y CB 1.248 39.772 38.460 0.108 0.000 1.132 393 Y HN 0.221 nan 8.280 nan 0.000 0.455 394 V N 6.212 125.913 119.914 -0.356 0.000 2.508 394 V HA 0.110 4.230 4.120 0.000 0.000 0.281 394 V C 0.990 176.823 176.094 -0.436 0.000 1.041 394 V CA 0.981 63.148 62.300 -0.223 0.000 1.016 394 V CB 0.925 32.667 31.823 -0.135 0.000 0.984 394 V HN 0.968 nan 8.190 nan 0.000 0.478 395 T N 2.163 116.642 114.554 -0.124 0.000 3.023 395 T HA 0.234 4.584 4.350 0.000 0.000 0.249 395 T C 0.718 175.435 174.700 0.028 0.000 1.050 395 T CA 0.048 62.126 62.100 -0.038 0.000 1.088 395 T CB 0.446 69.391 68.868 0.128 0.000 0.946 395 T HN 0.508 nan 8.240 nan 0.000 0.480 396 R N -0.455 120.079 120.500 0.057 0.000 2.710 396 R HA 0.512 4.852 4.340 0.000 0.000 0.270 396 R C 0.246 176.582 176.300 0.061 0.000 1.021 396 R CA 0.266 56.405 56.100 0.065 0.000 0.889 396 R CB 1.365 31.722 30.300 0.095 0.000 1.243 396 R HN 0.437 nan 8.270 nan 0.000 0.464 397 G N 2.387 111.217 108.800 0.049 0.000 2.512 397 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 397 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 397 G C -0.968 173.953 174.900 0.036 0.000 1.199 397 G CA 0.452 45.580 45.100 0.046 0.000 0.941 397 G HN 0.715 nan 8.290 nan 0.000 0.569 398 K N -0.849 119.574 120.400 0.039 0.000 2.639 398 K HA 0.586 4.906 4.320 0.000 0.000 0.279 398 K C -0.362 176.257 176.600 0.032 0.000 0.976 398 K CA 0.037 56.341 56.287 0.029 0.000 0.861 398 K CB 1.077 33.592 32.500 0.025 0.000 1.436 398 K HN 2.159 nan 8.250 nan 0.000 0.400 399 G N 1.494 110.309 108.800 0.023 0.000 2.550 399 G HA2 0.487 4.448 3.960 0.000 0.000 0.293 399 G HA3 0.487 4.448 3.960 0.000 0.000 0.293 399 G C -2.096 172.818 174.900 0.023 0.000 1.402 399 G CA -0.829 44.285 45.100 0.023 0.000 0.784 399 G HN 0.419 nan 8.290 nan 0.000 0.482 400 R N -0.542 119.972 120.500 0.025 0.000 2.294 400 R HA 0.696 5.036 4.340 0.000 0.000 0.319 400 R C -0.914 175.414 176.300 0.048 0.000 0.984 400 R CA -0.291 55.829 56.100 0.033 0.000 0.861 400 R CB 1.459 31.770 30.300 0.019 0.000 1.104 400 R HN 0.395 nan 8.270 nan 0.000 0.451 401 V N 4.796 124.778 119.914 0.114 0.000 2.588 401 V HA 0.593 4.713 4.120 0.000 0.000 0.304 401 V C -0.466 175.778 176.094 0.251 0.000 1.042 401 V CA -0.862 61.528 62.300 0.148 0.000 0.877 401 V CB 1.910 33.805 31.823 0.120 0.000 0.996 401 V HN 0.687 nan 8.190 nan 0.000 0.425 402 R N 2.774 123.371 120.500 0.162 0.000 2.575 402 R HA 0.827 5.167 4.340 0.000 0.000 0.293 402 R C -2.043 174.339 176.300 0.136 0.000 0.983 402 R CA -0.423 55.772 56.100 0.158 0.000 0.887 402 R CB 2.241 32.581 30.300 0.066 0.000 1.184 402 R HN 0.547 nan 8.270 nan 0.000 0.445 403 V N 4.822 124.841 119.914 0.176 0.000 2.443 403 V HA 0.390 4.510 4.120 0.000 0.000 0.293 403 V C -0.453 175.675 176.094 0.057 0.000 1.021 403 V CA -0.833 61.540 62.300 0.123 0.000 0.848 403 V CB 1.739 33.667 31.823 0.175 0.000 0.998 403 V HN 0.479 nan 8.190 nan 0.000 0.424 404 V N 4.899 124.799 119.914 -0.024 0.000 2.483 404 V HA 0.484 4.604 4.120 0.000 0.000 0.295 404 V C 0.158 176.039 176.094 -0.355 0.000 1.035 404 V CA -0.715 61.507 62.300 -0.129 0.000 0.896 404 V CB 1.882 33.653 31.823 -0.087 0.000 0.986 404 V HN 1.070 nan 8.190 nan 0.000 0.447 408 G N 1.211 109.935 108.800 -0.127 0.000 2.234 408 G HA2 -0.285 3.675 3.960 0.000 0.000 0.235 408 G HA3 -0.285 3.675 3.960 0.000 0.000 0.235 408 G C -0.169 174.679 174.900 -0.086 0.000 0.997 408 G CA 0.073 45.116 45.100 -0.095 0.000 0.623 408 G HN 0.360 nan 8.290 nan 0.000 0.514 409 N N 1.295 119.938 118.700 -0.094 0.000 2.513 409 N HA 0.479 5.219 4.740 0.000 0.000 0.268 409 N C 0.378 175.842 175.510 -0.076 0.000 1.180 409 N CA 0.260 53.267 53.050 -0.071 0.000 0.948 409 N CB 0.954 39.405 38.487 -0.060 0.000 1.083 409 N HN 0.536 nan 8.380 nan 0.000 0.455 410 A N 1.996 124.790 122.820 -0.042 0.000 2.666 410 A HA 0.155 4.475 4.320 0.000 0.000 0.312 410 A C 1.330 178.925 177.584 0.018 0.000 1.471 410 A CA -0.697 51.330 52.037 -0.017 0.000 1.134 410 A CB -0.538 18.454 19.000 -0.014 0.000 1.129 410 A HN 0.696 nan 8.150 nan 0.000 0.539 411 V N 0.244 120.183 119.914 0.042 0.000 3.330 411 V HA 0.187 4.307 4.120 0.000 0.000 0.273 411 V C 0.281 176.510 176.094 0.225 0.000 1.179 411 V CA 1.076 63.444 62.300 0.114 0.000 1.174 411 V CB -1.792 30.124 31.823 0.155 0.000 0.794 411 V HN 0.829 nan 8.190 nan 0.000 0.527 412 F N 0.073 120.031 119.950 0.014 0.000 2.680 412 F HA 0.608 5.135 4.527 0.000 0.000 0.315 412 F C -1.991 173.807 175.800 -0.003 0.000 1.099 412 F CA -0.973 57.033 58.000 0.011 0.000 1.033 412 F CB 1.608 40.618 39.000 0.018 0.000 1.285 412 F HN 0.042 nan 8.300 nan 0.000 0.457 413 D N 3.699 123.599 120.400 -0.833 0.000 2.688 413 D HA 0.617 5.257 4.640 0.000 0.000 0.210 413 D C -0.641 175.229 176.300 -0.717 0.000 1.333 413 D CA 0.660 54.336 54.000 -0.540 0.000 0.920 413 D CB 1.601 42.265 40.800 -0.228 0.000 1.554 413 D HN 1.116 nan 8.370 nan 0.000 0.579 414 G N 1.916 110.392 108.800 -0.539 0.000 2.313 414 G HA2 0.264 4.225 3.960 0.000 0.000 0.296 414 G HA3 0.264 4.225 3.960 0.000 0.000 0.296 414 G C -1.320 173.535 174.900 -0.074 0.000 1.356 414 G CA -0.871 44.036 45.100 -0.322 0.000 0.833 414 G HN 0.238 nan 8.290 nan 0.000 0.552 415 E N -0.314 119.872 120.200 -0.023 0.000 2.376 415 E HA 0.274 4.624 4.350 0.000 0.000 0.266 415 E C -0.663 175.999 176.600 0.104 0.000 1.009 415 E CA -0.166 56.255 56.400 0.036 0.000 0.902 415 E CB 1.997 31.708 29.700 0.019 0.000 0.972 415 E HN 0.381 nan 8.360 nan 0.000 0.439 416 L N 4.712 125.991 121.223 0.092 0.000 2.366 416 L HA 0.218 4.558 4.340 0.000 0.000 0.266 416 L C -0.061 176.823 176.870 0.023 0.000 1.010 416 L CA -0.361 54.527 54.840 0.080 0.000 0.879 416 L CB 0.473 42.557 42.059 0.042 0.000 1.228 416 L HN 0.420 nan 8.230 nan 0.000 0.439 417 R N 2.625 123.142 120.500 0.028 0.000 2.607 417 R HA 0.567 4.907 4.340 0.000 0.000 0.261 417 R C -0.048 176.243 176.300 -0.015 0.000 1.051 417 R CA -0.953 55.155 56.100 0.012 0.000 1.110 417 R CB 0.703 31.017 30.300 0.024 0.000 1.158 417 R HN 0.533 nan 8.270 nan 0.000 0.543 418 R N 0.098 120.585 120.500 -0.022 0.000 2.566 418 R HA -0.021 4.319 4.340 0.000 0.000 0.273 418 R C 0.317 176.581 176.300 -0.060 0.000 0.981 418 R CA 1.912 57.973 56.100 -0.065 0.000 1.091 418 R CB -0.158 30.131 30.300 -0.019 0.000 0.924 418 R HN 1.023 nan 8.270 nan 0.000 0.411 419 G N 2.358 111.052 108.800 -0.177 0.000 2.157 419 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 419 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 419 G C -0.223 174.795 174.900 0.197 0.000 0.979 419 G CA 0.297 45.414 45.100 0.028 0.000 0.650 419 G HN 0.627 nan 8.290 nan 0.000 0.529 420 Q N -0.903 118.928 119.800 0.052 0.000 2.297 420 Q HA 0.795 5.135 4.340 0.000 0.000 0.268 420 Q C -0.775 175.343 176.000 0.197 0.000 1.045 420 Q CA -0.981 54.938 55.803 0.194 0.000 0.861 420 Q CB 2.506 31.306 28.738 0.103 0.000 1.344 420 Q HN 0.271 nan 8.270 nan 0.000 0.452 421 L N 1.979 123.337 121.223 0.224 0.000 2.346 421 L HA 0.633 4.973 4.340 0.000 0.000 0.274 421 L C -1.823 175.004 176.870 -0.071 0.000 1.007 421 L CA -0.718 54.140 54.840 0.031 0.000 0.818 421 L CB 1.745 43.625 42.059 -0.297 0.000 1.284 421 L HN 0.555 nan 8.230 nan 0.000 0.424 422 L N 4.779 125.919 121.223 -0.139 0.000 2.455 422 L HA 0.691 5.032 4.340 0.000 0.000 0.264 422 L C -1.488 175.259 176.870 -0.205 0.000 0.968 422 L CA -0.376 54.319 54.840 -0.241 0.000 0.827 422 L CB 2.367 44.188 42.059 -0.397 0.000 1.317 422 L HN 0.344 nan 8.230 nan 0.000 0.407 423 V N 5.063 124.855 119.914 -0.204 0.000 2.435 423 V HA 0.584 4.704 4.120 0.000 0.000 0.290 423 V C -0.543 175.447 176.094 -0.173 0.000 1.030 423 V CA -0.651 61.553 62.300 -0.161 0.000 0.881 423 V CB 1.737 33.478 31.823 -0.136 0.000 0.983 423 V HN 0.507 nan 8.190 nan 0.000 0.445 424 V N 7.525 127.345 119.914 -0.156 0.000 2.326 424 V HA 0.335 4.455 4.120 0.000 0.000 0.281 424 V C -2.070 173.884 176.094 -0.233 0.000 1.015 424 V CA -1.712 60.493 62.300 -0.157 0.000 0.823 424 V CB 1.463 33.219 31.823 -0.113 0.000 1.009 424 V HN 0.707 nan 8.190 nan 0.000 0.436 425 P HA -0.037 nan 4.420 nan 0.000 0.282 425 P C 0.923 178.019 177.300 -0.341 0.000 1.294 425 P CA 0.269 62.980 63.100 -0.649 0.000 0.852 425 P CB 0.647 31.352 31.700 -1.659 0.000 1.287 426 Q N -0.208 119.440 119.800 -0.254 0.000 1.864 426 Q HA -0.090 4.250 4.340 0.000 0.000 0.219 426 Q C 1.366 177.427 176.000 0.101 0.000 0.975 426 Q CA 1.580 57.361 55.803 -0.037 0.000 0.862 426 Q CB -0.505 28.229 28.738 -0.008 0.000 0.913 426 Q HN 0.351 nan 8.270 nan 0.000 0.431 427 N N -0.556 118.231 118.700 0.145 0.000 2.515 427 N HA 0.057 4.798 4.740 0.000 0.000 0.191 427 N C -0.582 175.043 175.510 0.192 0.000 1.182 427 N CA -0.454 52.671 53.050 0.125 0.000 0.879 427 N CB 0.063 38.527 38.487 -0.039 0.000 0.984 427 N HN 0.121 nan 8.380 nan 0.000 0.453 428 F N 1.230 121.162 119.950 -0.030 0.000 2.563 428 F HA 0.033 4.560 4.527 0.000 0.000 0.363 428 F C 0.742 176.544 175.800 0.003 0.000 1.123 428 F CA -0.843 57.133 58.000 -0.039 0.000 1.307 428 F CB 0.656 39.635 39.000 -0.036 0.000 1.115 428 F HN -0.226 nan 8.300 nan 0.000 0.592 429 V N 5.098 125.081 119.914 0.116 0.000 2.407 429 V HA 0.361 4.481 4.120 0.000 0.000 0.278 429 V C -0.119 175.988 176.094 0.022 0.000 1.037 429 V CA -0.490 61.874 62.300 0.107 0.000 0.900 429 V CB 1.372 33.250 31.823 0.091 0.000 0.983 429 V HN 0.543 nan 8.190 nan 0.000 0.459 430 V N 4.004 123.850 119.914 -0.114 0.000 3.074 430 V HA 1.036 5.156 4.120 0.000 0.000 0.314 430 V C -0.434 175.592 176.094 -0.113 0.000 1.117 430 V CA -0.124 62.086 62.300 -0.151 0.000 1.014 430 V CB 2.359 34.032 31.823 -0.250 0.000 1.057 430 V HN 1.200 nan 8.190 nan 0.000 0.438 431 A N 3.256 126.071 122.820 -0.008 0.000 2.566 431 A HA 0.867 5.187 4.320 0.000 0.000 0.297 431 A C -1.561 176.052 177.584 0.050 0.000 1.059 431 A CA -0.610 51.478 52.037 0.085 0.000 0.691 431 A CB 1.888 20.945 19.000 0.096 0.000 1.282 431 A HN 0.788 nan 8.150 nan 0.000 0.401 432 E N 0.499 120.744 120.200 0.075 0.000 2.238 432 E HA 0.604 4.955 4.350 0.000 0.000 0.267 432 E C -0.686 175.956 176.600 0.070 0.000 0.887 432 E CA -0.534 55.894 56.400 0.045 0.000 0.769 432 E CB 2.011 31.722 29.700 0.019 0.000 1.187 432 E HN 0.603 nan 8.360 nan 0.000 0.416 433 Q N 0.932 120.758 119.800 0.044 0.000 2.306 433 Q HA 0.657 4.997 4.340 0.000 0.000 0.265 433 Q C 0.111 176.133 176.000 0.037 0.000 1.022 433 Q CA -0.607 55.218 55.803 0.036 0.000 0.853 433 Q CB 1.620 30.373 28.738 0.026 0.000 1.327 433 Q HN 0.655 nan 8.270 nan 0.000 0.449 434 G N 0.692 109.512 108.800 0.034 0.000 2.486 434 G HA2 0.562 4.522 3.960 0.000 0.000 0.272 434 G HA3 0.562 4.522 3.960 0.000 0.000 0.272 434 G C -0.335 174.586 174.900 0.036 0.000 1.426 434 G CA -0.077 45.048 45.100 0.042 0.000 1.058 434 G HN 0.844 nan 8.290 nan 0.000 0.531 435 G N -3.232 105.591 108.800 0.039 0.000 2.600 435 G HA2 0.434 4.395 3.960 0.000 0.000 0.293 435 G HA3 0.434 4.395 3.960 0.000 0.000 0.293 435 G C 0.389 175.305 174.900 0.027 0.000 1.408 435 G CA 0.012 45.130 45.100 0.029 0.000 0.782 435 G HN 0.317 nan 8.290 nan 0.000 0.482 436 E N -0.219 119.992 120.200 0.019 0.000 2.196 436 E HA -0.236 4.114 4.350 0.000 0.000 0.222 436 E C 1.809 178.417 176.600 0.014 0.000 1.072 436 E CA 1.907 58.315 56.400 0.014 0.000 0.902 436 E CB 0.046 29.753 29.700 0.012 0.000 0.780 436 E HN 0.514 nan 8.360 nan 0.000 0.467 437 Q N -0.854 118.957 119.800 0.019 0.000 2.217 437 Q HA 0.335 4.675 4.340 0.000 0.000 0.217 437 Q C 1.001 177.020 176.000 0.031 0.000 0.844 437 Q CA 0.602 56.414 55.803 0.016 0.000 0.957 437 Q CB 1.544 30.291 28.738 0.015 0.000 1.127 437 Q HN 0.269 nan 8.270 nan 0.000 0.503 438 G N 1.395 110.224 108.800 0.047 0.000 2.526 438 G HA2 -0.009 3.951 3.960 0.000 0.000 0.250 438 G HA3 -0.009 3.951 3.960 0.000 0.000 0.250 438 G C -1.865 173.080 174.900 0.075 0.000 1.289 438 G CA -0.461 44.685 45.100 0.076 0.000 0.947 438 G HN 0.186 nan 8.290 nan 0.000 0.517 439 L N -0.254 121.026 121.223 0.095 0.000 2.614 439 L HA 0.742 5.082 4.340 0.000 0.000 0.264 439 L C -0.883 176.073 176.870 0.142 0.000 0.940 439 L CA -0.491 54.416 54.840 0.111 0.000 0.903 439 L CB 1.816 43.941 42.059 0.110 0.000 1.306 439 L HN 0.744 nan 8.230 nan 0.000 0.410 440 E N 4.885 125.172 120.200 0.146 0.000 2.185 440 E HA 0.545 4.895 4.350 0.000 0.000 0.261 440 E C -1.849 174.889 176.600 0.229 0.000 0.879 440 E CA -0.575 55.899 56.400 0.123 0.000 0.756 440 E CB 1.937 31.722 29.700 0.143 0.000 1.152 440 E HN 0.524 nan 8.360 nan 0.000 0.416 441 Y N -0.186 120.140 120.300 0.043 0.000 2.553 441 Y HA 0.662 5.212 4.550 0.000 0.000 0.347 441 Y C -0.905 175.078 175.900 0.138 0.000 1.019 441 Y CA -1.434 56.706 58.100 0.067 0.000 1.032 441 Y CB 0.625 39.089 38.460 0.006 0.000 1.284 441 Y HN 0.174 nan 8.280 nan 0.000 0.466 442 V N 0.287 120.302 119.914 0.168 0.000 2.667 442 V HA 0.906 5.026 4.120 0.000 0.000 0.308 442 V C -1.047 175.028 176.094 -0.032 0.000 1.048 442 V CA -1.087 61.217 62.300 0.006 0.000 0.928 442 V CB 1.262 33.042 31.823 -0.072 0.000 1.004 442 V HN 0.775 nan 8.190 nan 0.000 0.444 443 V N 4.129 123.961 119.914 -0.137 0.000 2.487 443 V HA 0.534 4.654 4.120 0.000 0.000 0.298 443 V C -0.673 175.306 176.094 -0.192 0.000 1.028 443 V CA -0.260 62.005 62.300 -0.058 0.000 0.860 443 V CB 1.431 33.303 31.823 0.082 0.000 0.991 443 V HN 0.797 nan 8.190 nan 0.000 0.427 444 F N 3.505 123.486 119.950 0.053 0.000 2.410 444 F HA 0.577 5.104 4.527 0.000 0.000 0.349 444 F C 0.575 176.391 175.800 0.026 0.000 1.117 444 F CA -0.436 57.578 58.000 0.025 0.000 1.104 444 F CB 1.315 40.303 39.000 -0.019 0.000 1.122 444 F HN 0.272 nan 8.300 nan 0.000 0.483 445 K N 1.233 121.758 120.400 0.209 0.000 2.426 445 K HA 0.286 4.606 4.320 0.000 0.000 0.254 445 K C -0.355 176.341 176.600 0.160 0.000 0.936 445 K CA -0.803 55.572 56.287 0.147 0.000 0.801 445 K CB 1.778 34.344 32.500 0.110 0.000 1.139 445 K HN 0.615 nan 8.250 nan 0.000 0.424 446 T N 0.438 115.072 114.554 0.132 0.000 4.475 446 T HA 0.062 4.413 4.350 0.000 0.000 0.254 446 T C -0.133 174.680 174.700 0.188 0.000 1.160 446 T CA -0.138 62.043 62.100 0.134 0.000 1.091 446 T CB -0.578 68.342 68.868 0.086 0.000 1.377 446 T HN 0.549 nan 8.240 nan 0.000 1.057 447 H N 1.052 120.172 119.070 0.084 0.000 3.093 447 H HA 0.079 4.635 4.556 0.000 0.000 0.312 447 H C 0.203 175.557 175.328 0.043 0.000 1.213 447 H CA -0.568 55.502 56.048 0.036 0.000 1.366 447 H CB 0.934 30.669 29.762 -0.045 0.000 1.998 447 H HN 0.632 nan 8.280 nan 0.000 0.522 448 H N 2.579 121.776 119.070 0.212 0.000 2.524 448 H HA 0.084 4.640 4.556 0.000 0.000 0.282 448 H C 0.104 175.597 175.328 0.275 0.000 1.016 448 H CA 1.199 57.374 56.048 0.211 0.000 1.270 448 H CB 0.395 30.216 29.762 0.098 0.000 1.394 448 H HN 0.247 nan 8.280 nan 0.000 0.568 449 N N 0.474 119.188 118.700 0.023 0.000 2.716 449 N HA 0.298 5.038 4.740 0.000 0.000 0.245 449 N C -1.354 173.982 175.510 -0.291 0.000 1.495 449 N CA 0.064 53.058 53.050 -0.092 0.000 0.759 449 N CB 0.462 38.866 38.487 -0.138 0.000 1.261 449 N HN 0.527 nan 8.380 nan 0.000 0.515 450 A N 1.222 123.950 122.820 -0.154 0.000 2.444 450 A HA 0.407 4.727 4.320 0.000 0.000 0.273 450 A C 0.048 177.550 177.584 -0.136 0.000 1.136 450 A CA -0.143 51.776 52.037 -0.196 0.000 0.799 450 A CB 0.130 19.112 19.000 -0.029 0.000 1.081 450 A HN 0.299 nan 8.150 nan 0.000 0.509 451 V N 3.332 123.140 119.914 -0.176 0.000 2.567 451 V HA 0.584 4.704 4.120 0.000 0.000 0.289 451 V C 0.510 176.552 176.094 -0.086 0.000 1.049 451 V CA 0.196 62.432 62.300 -0.106 0.000 0.969 451 V CB 1.541 33.295 31.823 -0.115 0.000 0.995 451 V HN 1.096 nan 8.190 nan 0.000 0.471 452 S N 2.560 118.215 115.700 -0.075 0.000 2.541 452 S HA 0.758 5.229 4.470 0.000 0.000 0.280 452 S C -0.729 173.742 174.600 -0.215 0.000 1.112 452 S CA -0.661 57.459 58.200 -0.132 0.000 0.925 452 S CB 1.925 65.130 63.200 0.009 0.000 1.067 452 S HN 0.708 nan 8.310 nan 0.000 0.479 453 S N 1.337 116.717 115.700 -0.533 0.000 2.542 453 S HA 0.761 5.232 4.470 0.000 0.000 0.293 453 S C -1.437 172.719 174.600 -0.740 0.000 1.089 453 S CA -0.810 56.998 58.200 -0.654 0.000 0.961 453 S CB 0.701 63.437 63.200 -0.774 0.000 1.062 453 S HN 0.829 nan 8.310 nan 0.000 0.483 454 Y N 2.385 122.409 120.300 -0.459 0.000 2.377 454 Y HA 0.592 5.142 4.550 0.000 0.000 0.339 454 Y C 1.133 176.875 175.900 -0.263 0.000 1.011 454 Y CA -1.219 56.700 58.100 -0.302 0.000 1.093 454 Y CB 0.226 38.573 38.460 -0.188 0.000 1.201 454 Y HN 0.531 nan 8.280 nan 0.000 0.455 455 I N 1.645 122.205 120.570 -0.017 0.000 2.290 455 I HA -0.353 3.817 4.170 0.000 0.000 0.253 455 I C 2.423 178.189 176.117 -0.585 0.000 1.112 455 I CA 1.978 63.172 61.300 -0.176 0.000 1.377 455 I CB -0.158 37.782 38.000 -0.099 0.000 1.060 455 I HN 0.810 nan 8.210 nan 0.000 0.428 456 K N 0.809 121.063 120.400 -0.244 0.000 2.026 456 K HA -0.259 4.061 4.320 0.000 0.000 0.208 456 K C 2.000 178.500 176.600 -0.167 0.000 1.048 456 K CA 1.891 58.073 56.287 -0.176 0.000 0.929 456 K CB -0.143 32.447 32.500 0.149 0.000 0.713 456 K HN 0.221 nan 8.250 nan 0.000 0.439 457 D N 0.083 120.289 120.400 -0.323 0.000 2.224 457 D HA -0.100 4.540 4.640 0.000 0.000 0.205 457 D C 1.808 177.953 176.300 -0.259 0.000 0.965 457 D CA 0.663 54.416 54.000 -0.411 0.000 0.852 457 D CB 0.262 40.454 40.800 -1.012 0.000 0.947 457 D HN 0.071 nan 8.370 nan 0.000 0.494 458 V N 0.622 120.366 119.914 -0.283 0.000 2.332 458 V HA -0.244 3.876 4.120 0.000 0.000 0.248 458 V C 2.389 178.549 176.094 0.110 0.000 1.055 458 V CA 1.385 63.637 62.300 -0.080 0.000 1.038 458 V CB -0.817 30.995 31.823 -0.019 0.000 0.651 458 V HN 0.250 nan 8.190 nan 0.000 0.450 459 F N 0.131 120.072 119.950 -0.015 0.000 2.134 459 F HA -0.182 4.345 4.527 0.000 0.000 0.299 459 F C 2.747 178.509 175.800 -0.063 0.000 1.097 459 F CA 1.122 59.098 58.000 -0.040 0.000 1.264 459 F CB -0.331 38.617 39.000 -0.086 0.000 1.001 459 F HN 0.048 nan 8.300 nan 0.000 0.479 460 R N 0.442 121.018 120.500 0.127 0.000 2.127 460 R HA -0.176 4.164 4.340 0.000 0.000 0.238 460 R C 2.301 178.642 176.300 0.068 0.000 1.134 460 R CA 1.222 57.356 56.100 0.056 0.000 0.975 460 R CB -0.589 29.743 30.300 0.053 0.000 0.865 460 R HN 0.271 nan 8.270 nan 0.000 0.447 461 A N 1.188 124.049 122.820 0.067 0.000 1.935 461 A HA 0.082 4.402 4.320 0.000 0.000 0.214 461 A C 1.155 178.786 177.584 0.079 0.000 1.178 461 A CA 0.237 52.312 52.037 0.064 0.000 0.640 461 A CB -0.002 19.024 19.000 0.043 0.000 0.825 461 A HN 0.080 nan 8.150 nan 0.000 0.447 462 I N 1.324 121.958 120.570 0.106 0.000 2.556 462 I HA 0.153 4.323 4.170 0.000 0.000 0.284 462 I C -2.329 173.828 176.117 0.067 0.000 1.114 462 I CA -1.931 59.429 61.300 0.100 0.000 1.418 462 I CB 0.705 38.793 38.000 0.147 0.000 1.394 462 I HN 0.034 nan 8.210 nan 0.000 0.552 463 P HA 0.034 nan 4.420 nan 0.000 0.267 463 P C 0.433 177.749 177.300 0.027 0.000 1.200 463 P CA 0.201 63.328 63.100 0.045 0.000 0.772 463 P CB 0.647 32.372 31.700 0.041 0.000 0.855 464 S N 1.560 117.272 115.700 0.021 0.000 2.359 464 S HA -0.235 4.235 4.470 0.000 0.000 0.223 464 S C 1.536 176.136 174.600 -0.000 0.000 1.039 464 S CA 1.559 59.756 58.200 -0.005 0.000 1.042 464 S CB -0.625 62.582 63.200 0.013 0.000 0.915 464 S HN 0.597 nan 8.310 nan 0.000 0.439 465 E N 0.287 120.494 120.200 0.013 0.000 2.085 465 E HA -0.124 4.227 4.350 0.000 0.000 0.194 465 E C 2.016 178.623 176.600 0.012 0.000 0.994 465 E CA 1.312 57.719 56.400 0.011 0.000 0.801 465 E CB -0.211 29.497 29.700 0.013 0.000 0.743 465 E HN 0.271 nan 8.360 nan 0.000 0.453 466 V N 1.063 120.989 119.914 0.019 0.000 2.913 466 V HA -0.177 3.943 4.120 0.000 0.000 0.260 466 V C 1.921 178.039 176.094 0.039 0.000 1.098 466 V CA 0.912 63.226 62.300 0.023 0.000 1.121 466 V CB -0.146 31.697 31.823 0.032 0.000 0.714 466 V HN 0.199 nan 8.190 nan 0.000 0.487 467 L N -1.132 120.115 121.223 0.041 0.000 2.477 467 L HA 0.143 4.483 4.340 0.000 0.000 0.220 467 L C 2.261 179.189 176.870 0.097 0.000 1.106 467 L CA 1.337 56.221 54.840 0.073 0.000 0.851 467 L CB -0.064 41.965 42.059 -0.050 0.000 0.994 467 L HN 0.200 nan 8.230 nan 0.000 0.462 468 S N -0.418 115.303 115.700 0.035 0.000 2.371 468 S HA -0.042 4.429 4.470 0.000 0.000 0.219 468 S C 1.583 176.198 174.600 0.025 0.000 1.040 468 S CA 0.987 59.204 58.200 0.027 0.000 0.958 468 S CB -0.169 63.033 63.200 0.003 0.000 0.860 468 S HN 0.449 nan 8.310 nan 0.000 0.487 469 N N 1.626 120.328 118.700 0.003 0.000 2.272 469 N HA -0.029 4.711 4.740 0.000 0.000 0.185 469 N C 1.670 177.150 175.510 -0.050 0.000 1.014 469 N CA 1.209 54.249 53.050 -0.018 0.000 0.870 469 N CB -0.166 38.309 38.487 -0.020 0.000 0.975 469 N HN 0.197 nan 8.380 nan 0.000 0.433 470 S N -0.492 115.164 115.700 -0.074 0.000 2.335 470 S HA -0.027 4.443 4.470 0.000 0.000 0.217 470 S C 1.005 175.414 174.600 -0.319 0.000 1.032 470 S CA 0.868 58.925 58.200 -0.238 0.000 0.985 470 S CB -0.322 62.668 63.200 -0.349 0.000 0.896 470 S HN 0.407 nan 8.310 nan 0.000 0.445 471 Y N 1.828 122.089 120.300 -0.065 0.000 2.470 471 Y HA 0.337 4.888 4.550 0.000 0.000 0.284 471 Y C 0.469 176.335 175.900 -0.057 0.000 1.188 471 Y CA -0.732 57.329 58.100 -0.065 0.000 1.269 471 Y CB -0.753 37.642 38.460 -0.107 0.000 1.094 471 Y HN 0.115 nan 8.280 nan 0.000 0.518 472 N N 1.211 119.944 118.700 0.055 0.000 2.714 472 N HA -0.207 4.533 4.740 0.000 0.000 0.252 472 N C -0.845 174.683 175.510 0.031 0.000 1.014 472 N CA 0.795 53.861 53.050 0.027 0.000 0.735 472 N CB -1.243 37.252 38.487 0.012 0.000 0.924 472 N HN 0.416 nan 8.380 nan 0.000 0.540 473 L N -0.701 120.541 121.223 0.031 0.000 2.332 473 L HA 0.658 4.998 4.340 0.000 0.000 0.269 473 L C 1.517 178.381 176.870 -0.011 0.000 1.016 473 L CA -0.918 53.921 54.840 -0.001 0.000 0.809 473 L CB 1.376 43.413 42.059 -0.037 0.000 1.280 473 L HN 0.142 nan 8.230 nan 0.000 0.447 474 G N -0.482 108.307 108.800 -0.018 0.000 2.537 474 G HA2 0.137 4.097 3.960 0.000 0.000 0.273 474 G HA3 0.137 4.097 3.960 0.000 0.000 0.273 474 G C 0.298 175.187 174.900 -0.020 0.000 1.189 474 G CA -0.236 44.855 45.100 -0.014 0.000 0.881 474 G HN 0.784 nan 8.290 nan 0.000 0.535 475 Q N -0.167 119.627 119.800 -0.009 0.000 2.030 475 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 475 Q C 2.720 178.717 176.000 -0.006 0.000 0.986 475 Q CA 2.679 58.479 55.803 -0.005 0.000 0.843 475 Q CB -0.253 28.489 28.738 0.007 0.000 0.904 475 Q HN 0.679 nan 8.270 nan 0.000 0.420 476 S N -0.277 115.423 115.700 -0.001 0.000 2.368 476 S HA -0.210 4.260 4.470 0.000 0.000 0.225 476 S C 1.877 176.468 174.600 -0.015 0.000 1.030 476 S CA 1.272 59.474 58.200 0.003 0.000 0.999 476 S CB -0.433 62.771 63.200 0.007 0.000 0.844 476 S HN 0.459 nan 8.310 nan 0.000 0.459 477 Q N 0.457 120.240 119.800 -0.028 0.000 2.181 477 Q HA -0.060 4.280 4.340 0.000 0.000 0.205 477 Q C 2.317 178.265 176.000 -0.087 0.000 0.980 477 Q CA 1.609 57.382 55.803 -0.049 0.000 0.862 477 Q CB -0.443 28.266 28.738 -0.048 0.000 0.905 477 Q HN 0.554 nan 8.270 nan 0.000 0.429 478 V N 0.436 120.293 119.914 -0.096 0.000 2.283 478 V HA -0.234 3.886 4.120 0.000 0.000 0.243 478 V C 2.240 178.235 176.094 -0.165 0.000 1.039 478 V CA 1.732 63.939 62.300 -0.155 0.000 1.016 478 V CB -0.549 31.197 31.823 -0.129 0.000 0.650 478 V HN 0.305 nan 8.190 nan 0.000 0.449 479 R N -0.125 120.319 120.500 -0.093 0.000 2.211 479 R HA -0.282 4.058 4.340 0.000 0.000 0.240 479 R C 2.276 178.539 176.300 -0.061 0.000 1.144 479 R CA 1.963 58.026 56.100 -0.061 0.000 0.992 479 R CB -0.122 30.235 30.300 0.096 0.000 0.869 479 R HN 0.607 nan 8.270 nan 0.000 0.462 480 Q N 0.768 120.534 119.800 -0.056 0.000 1.941 480 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 480 Q C 2.002 177.971 176.000 -0.052 0.000 0.982 480 Q CA 1.889 57.671 55.803 -0.034 0.000 0.839 480 Q CB -0.499 28.218 28.738 -0.034 0.000 0.904 480 Q HN 0.425 nan 8.270 nan 0.000 0.427 481 L N 0.271 121.440 121.223 -0.089 0.000 2.081 481 L HA -0.245 4.095 4.340 0.000 0.000 0.212 481 L C 2.282 179.137 176.870 -0.026 0.000 1.080 481 L CA 1.504 56.315 54.840 -0.050 0.000 0.754 481 L CB -0.545 41.423 42.059 -0.153 0.000 0.893 481 L HN 0.226 nan 8.230 nan 0.000 0.433 482 K N -0.746 119.550 120.400 -0.174 0.000 2.217 482 K HA -0.106 4.214 4.320 0.000 0.000 0.186 482 K C 1.910 178.399 176.600 -0.186 0.000 1.082 482 K CA 0.995 57.102 56.287 -0.299 0.000 1.075 482 K CB -0.526 31.478 32.500 -0.827 0.000 1.448 482 K HN -0.099 nan 8.250 nan 0.000 0.464 483 Y N 1.706 122.033 120.300 0.045 0.000 2.132 483 Y HA -0.228 4.322 4.550 0.000 0.000 0.280 483 Y C 1.467 177.387 175.900 0.034 0.000 1.193 483 Y CA 1.156 59.279 58.100 0.037 0.000 1.157 483 Y CB -0.969 37.507 38.460 0.025 0.000 0.966 483 Y HN 0.280 nan 8.280 nan 0.000 0.511 484 Q N -0.743 119.144 119.800 0.146 0.000 2.308 484 Q HA 0.409 4.749 4.340 0.000 0.000 0.207 484 Q C 1.013 177.050 176.000 0.061 0.000 1.035 484 Q CA 0.239 56.097 55.803 0.093 0.000 1.008 484 Q CB 0.765 29.544 28.738 0.068 0.000 1.168 484 Q HN 0.433 nan 8.270 nan 0.000 0.565 485 G N 0.774 109.600 108.800 0.044 0.000 2.508 485 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 485 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 485 G C -0.656 174.259 174.900 0.025 0.000 1.287 485 G CA -0.156 44.961 45.100 0.028 0.000 0.916 485 G HN 0.825 nan 8.290 nan 0.000 0.574 486 N N -0.129 118.575 118.700 0.008 0.000 2.604 486 N HA 0.662 5.402 4.740 0.000 0.000 0.297 486 N C 1.259 176.775 175.510 0.009 0.000 1.266 486 N CA 0.496 53.543 53.050 -0.005 0.000 0.961 486 N CB 1.541 40.000 38.487 -0.046 0.000 1.166 486 N HN 1.223 nan 8.380 nan 0.000 0.601 487 S N -0.609 115.092 115.700 0.002 0.000 2.650 487 S HA 0.278 4.748 4.470 0.000 0.000 0.182 487 S C 1.325 175.911 174.600 -0.023 0.000 0.832 487 S CA 0.126 58.351 58.200 0.042 0.000 0.860 487 S CB -1.419 61.825 63.200 0.074 0.000 0.818 487 S HN 0.820 nan 8.310 nan 0.000 0.600 488 G N 3.106 111.870 108.800 -0.059 0.000 2.760 488 G HA2 0.282 4.242 3.960 0.000 0.000 0.236 488 G HA3 0.282 4.242 3.960 0.000 0.000 0.236 488 G C -1.253 173.201 174.900 -0.743 0.000 1.243 488 G CA -0.340 44.579 45.100 -0.302 0.000 0.850 488 G HN 0.436 nan 8.290 nan 0.000 0.595 489 P HA -0.044 nan 4.420 nan 0.000 0.228 489 P C 0.498 177.295 177.300 -0.839 0.000 1.151 489 P CA 0.696 62.979 63.100 -1.361 0.000 0.770 489 P CB 0.166 30.919 31.700 -1.577 0.000 0.786 490 L N 0.575 121.342 121.223 -0.760 0.000 2.281 490 L HA 0.264 4.605 4.340 0.000 0.000 0.285 490 L C 0.110 176.771 176.870 -0.348 0.000 1.074 490 L CA -0.538 53.973 54.840 -0.548 0.000 0.817 490 L CB 1.288 43.021 42.059 -0.545 0.000 1.168 490 L HN -0.277 nan 8.230 nan 0.000 0.434 491 V N 2.833 122.595 119.914 -0.253 0.000 2.735 491 V HA 0.371 4.492 4.120 0.000 0.000 0.310 491 V C -0.487 175.535 176.094 -0.121 0.000 1.061 491 V CA -0.979 61.223 62.300 -0.163 0.000 0.913 491 V CB 2.172 33.922 31.823 -0.121 0.000 1.005 491 V HN 0.789 nan 8.190 nan 0.000 0.428 492 N N 4.295 122.940 118.700 -0.092 0.000 2.437 492 N HA 0.428 5.168 4.740 0.000 0.000 0.259 492 N C -2.178 173.310 175.510 -0.037 0.000 0.983 492 N CA -1.123 51.890 53.050 -0.061 0.000 0.937 492 N CB 1.311 39.768 38.487 -0.050 0.000 1.122 492 N HN 0.505 nan 8.380 nan 0.000 0.499 493 P HA 0.000 nan 4.420 nan 0.000 0.216 493 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 493 P CB 0.000 31.695 31.700 -0.008 0.000 0.726